USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=5 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 Set 1.1: A 3 CYS SG : rot -40:sc= -0.487 USER MOD Set 1.2: A 6 CYS SG : rot -76:sc= 0.12 USER MOD Set 1.3: A 11 HIS : no HE2:sc= -0.504 K(o=-0.61,f=-2) USER MOD Set 1.4: A 16 CYS SG : rot 81:sc= 0.257 USER MOD Single : A 5 ASN : amide:sc= -0.0839 K(o=-0.084,f=-1.3!) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc=-0.00654 (180deg=-0.162) USER MOD Single : A 15 ASN : amide:sc= -0.84 X(o=-0.84,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 1.482 -1.240 2.368 1.00 0.00 N ATOM 42 CA CYS A 3 1.530 -0.830 0.952 1.00 0.00 C ATOM 43 C CYS A 3 2.809 -1.282 0.317 1.00 0.00 C ATOM 44 O CYS A 3 3.792 -0.692 0.434 1.00 0.00 O ATOM 45 CB CYS A 3 1.329 0.682 0.838 1.00 0.00 C ATOM 46 SG CYS A 3 1.184 1.282 -0.869 1.00 0.00 S ATOM 0 HA CYS A 3 0.717 -1.312 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.430 0.961 1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.167 1.187 1.320 1.00 0.00 H new ATOM 0 HG CYS A 3 2.033 0.651 -1.625 1.00 0.00 H new ATOM 51 N PHE A 4 2.754 -2.373 -0.351 1.00 0.00 N ATOM 52 CA PHE A 4 3.823 -3.116 -1.002 1.00 0.00 C ATOM 53 C PHE A 4 4.913 -2.270 -1.574 1.00 0.00 C ATOM 54 O PHE A 4 6.027 -2.602 -1.548 1.00 0.00 O ATOM 55 CB PHE A 4 3.271 -4.080 -2.099 1.00 0.00 C ATOM 56 CG PHE A 4 3.877 -5.451 -2.022 1.00 0.00 C ATOM 57 CD1 PHE A 4 5.256 -5.555 -2.217 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.132 -6.605 -1.774 1.00 0.00 C ATOM 59 CE1 PHE A 4 5.892 -6.786 -2.174 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.759 -7.852 -1.692 1.00 0.00 C ATOM 61 CZ PHE A 4 5.149 -7.932 -1.886 1.00 0.00 C ATOM 0 H PHE A 4 1.858 -2.842 -0.484 1.00 0.00 H new ATOM 0 HA PHE A 4 4.275 -3.695 -0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.189 -4.159 -1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.468 -3.655 -3.083 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.836 -4.663 -2.404 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.062 -6.534 -1.644 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.953 -6.858 -2.362 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.183 -8.741 -1.483 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.646 -8.888 -1.812 1.00 0.00 H new ATOM 71 N ASN A 5 4.552 -1.158 -2.098 1.00 0.00 N ATOM 72 CA ASN A 5 5.424 -0.123 -2.681 1.00 0.00 C ATOM 73 C ASN A 5 5.951 0.781 -1.625 1.00 0.00 C ATOM 74 O ASN A 5 7.076 0.831 -1.335 1.00 0.00 O ATOM 75 CB ASN A 5 4.724 0.522 -3.881 1.00 0.00 C ATOM 76 CG ASN A 5 5.653 1.330 -4.759 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.848 1.011 -4.883 1.00 0.00 O ATOM 78 ND2 ASN A 5 5.121 2.382 -5.381 1.00 0.00 N ATOM 0 H ASN A 5 3.568 -0.896 -2.150 1.00 0.00 H new ATOM 0 HA ASN A 5 6.333 -0.551 -3.103 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.257 -0.258 -4.482 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.924 1.169 -3.520 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.700 2.962 -5.988 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.135 2.607 -5.250 1.00 0.00 H new ATOM 85 N CYS A 6 5.081 1.573 -1.043 1.00 0.00 N ATOM 86 CA CYS A 6 5.366 2.881 -0.459 1.00 0.00 C ATOM 87 C CYS A 6 5.596 2.876 1.010 1.00 0.00 C ATOM 88 O CYS A 6 5.925 3.850 1.554 1.00 0.00 O ATOM 89 CB CYS A 6 4.397 3.971 -0.920 1.00 0.00 C ATOM 90 SG CYS A 6 3.009 4.299 0.167 1.00 0.00 S ATOM 0 H CYS A 6 4.098 1.316 -0.955 1.00 0.00 H new ATOM 0 HA CYS A 6 6.338 3.150 -0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.958 4.897 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.008 3.693 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 6 2.123 3.357 0.036 1.00 0.00 H new ATOM 95 N GLY A 7 5.423 1.771 1.644 1.00 0.00 N ATOM 96 CA GLY A 7 5.737 1.501 3.051 1.00 0.00 C ATOM 97 C GLY A 7 4.569 1.751 3.960 1.00 0.00 C ATOM 98 O GLY A 7 4.410 1.169 4.947 1.00 0.00 O ATOM 0 H GLY A 7 5.029 0.953 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.059 0.465 3.155 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.574 2.128 3.360 1.00 0.00 H new ATOM 102 N LYS A 8 3.759 2.696 3.586 1.00 0.00 N ATOM 103 CA LYS A 8 2.886 3.477 4.480 1.00 0.00 C ATOM 104 C LYS A 8 1.639 2.716 4.823 1.00 0.00 C ATOM 105 O LYS A 8 0.863 2.460 4.006 1.00 0.00 O ATOM 106 CB LYS A 8 2.561 4.859 3.942 1.00 0.00 C ATOM 107 CG LYS A 8 3.613 5.914 4.370 1.00 0.00 C ATOM 108 CD LYS A 8 3.633 6.172 5.844 1.00 0.00 C ATOM 109 CE LYS A 8 5.005 6.267 6.445 1.00 0.00 C ATOM 110 NZ LYS A 8 5.865 7.130 5.826 1.00 0.00 N ATOM 0 H LYS A 8 3.668 2.974 2.609 1.00 0.00 H new ATOM 0 HA LYS A 8 3.453 3.636 5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.509 4.821 2.854 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.577 5.164 4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.601 5.579 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.411 6.849 3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.098 7.101 6.044 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.085 5.374 6.346 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.905 6.569 7.488 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.452 5.273 6.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.678 7.315 6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.199 6.709 4.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.374 8.024 5.623 1.00 0.00 H new ATOM 124 N GLU A 9 1.508 2.369 6.068 1.00 0.00 N ATOM 125 CA GLU A 9 0.385 1.594 6.606 1.00 0.00 C ATOM 126 C GLU A 9 -0.918 2.217 6.145 1.00 0.00 C ATOM 127 O GLU A 9 -1.165 3.319 6.365 1.00 0.00 O ATOM 128 CB GLU A 9 0.455 1.508 8.116 1.00 0.00 C ATOM 129 CG GLU A 9 -0.431 2.130 9.040 1.00 0.00 C ATOM 130 CD GLU A 9 -1.472 1.255 9.693 1.00 0.00 C ATOM 131 OE1 GLU A 9 -2.460 1.077 8.952 1.00 0.00 O ATOM 132 OE2 GLU A 9 -1.358 0.781 10.806 1.00 0.00 O ATOM 0 H GLU A 9 2.196 2.618 6.779 1.00 0.00 H new ATOM 0 HA GLU A 9 0.440 0.573 6.228 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.421 0.444 8.350 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.451 1.862 8.383 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.168 2.587 9.827 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.946 2.939 8.522 1.00 0.00 H new ATOM 139 N GLY A 10 -1.710 1.433 5.496 1.00 0.00 N ATOM 140 CA GLY A 10 -3.129 1.675 5.235 1.00 0.00 C ATOM 141 C GLY A 10 -3.647 0.843 4.098 1.00 0.00 C ATOM 142 O GLY A 10 -4.558 0.136 4.201 1.00 0.00 O ATOM 0 H GLY A 10 -1.387 0.549 5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.704 1.456 6.135 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.280 2.731 5.009 1.00 0.00 H new ATOM 146 N HIS A 11 -3.033 1.001 2.971 1.00 0.00 N ATOM 147 CA HIS A 11 -3.626 0.816 1.633 1.00 0.00 C ATOM 148 C HIS A 11 -2.735 -0.021 0.766 1.00 0.00 C ATOM 149 O HIS A 11 -1.603 -0.098 0.960 1.00 0.00 O ATOM 150 CB HIS A 11 -3.904 2.186 0.940 1.00 0.00 C ATOM 151 CG HIS A 11 -2.662 3.011 0.836 1.00 0.00 C ATOM 152 ND1 HIS A 11 -2.304 4.056 1.655 1.00 0.00 N ATOM 153 CD2 HIS A 11 -1.624 2.888 -0.042 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.010 4.306 1.497 1.00 0.00 C ATOM 155 NE2 HIS A 11 -0.596 3.681 0.413 1.00 0.00 N ATOM 0 H HIS A 11 -2.052 1.277 2.927 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.576 0.299 1.767 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.312 2.015 -0.056 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.659 2.733 1.504 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.932 4.558 2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.612 2.278 -0.933 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.400 4.917 2.146 1.00 0.00 H new ATOM 163 N ILE A 12 -3.321 -0.649 -0.215 1.00 0.00 N ATOM 164 CA ILE A 12 -2.676 -1.498 -1.194 1.00 0.00 C ATOM 165 C ILE A 12 -2.022 -0.677 -2.294 1.00 0.00 C ATOM 166 O ILE A 12 -2.320 0.398 -2.536 1.00 0.00 O ATOM 167 CB ILE A 12 -3.596 -2.633 -1.764 1.00 0.00 C ATOM 168 CG1 ILE A 12 -4.974 -2.093 -2.158 1.00 0.00 C ATOM 169 CG2 ILE A 12 -3.672 -3.873 -0.841 1.00 0.00 C ATOM 170 CD1 ILE A 12 -5.796 -3.021 -3.102 1.00 0.00 C ATOM 0 H ILE A 12 -4.327 -0.581 -0.367 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.888 -2.025 -0.657 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.124 -2.991 -2.679 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.552 -1.917 -1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.844 -1.127 -2.645 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.324 -4.622 -1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.674 -4.291 -0.711 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.072 -3.580 0.130 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.756 -2.555 -3.325 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.244 -3.178 -4.029 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.964 -3.981 -2.613 1.00 0.00 H new ATOM 182 N ALA A 13 -1.073 -1.292 -2.914 1.00 0.00 N ATOM 183 CA ALA A 13 -0.043 -0.716 -3.773 1.00 0.00 C ATOM 184 C ALA A 13 -0.669 -0.184 -5.063 1.00 0.00 C ATOM 185 O ALA A 13 -0.227 0.703 -5.628 1.00 0.00 O ATOM 186 CB ALA A 13 0.997 -1.806 -4.112 1.00 0.00 C ATOM 0 H ALA A 13 -0.972 -2.304 -2.838 1.00 0.00 H new ATOM 0 HA ALA A 13 0.442 0.110 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.770 -1.384 -4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.450 -2.175 -3.192 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.505 -2.629 -4.630 1.00 0.00 H new ATOM 192 N ARG A 14 -1.596 -0.952 -5.531 1.00 0.00 N ATOM 193 CA ARG A 14 -1.822 -1.185 -6.988 1.00 0.00 C ATOM 194 C ARG A 14 -2.308 0.074 -7.626 1.00 0.00 C ATOM 195 O ARG A 14 -2.112 0.329 -8.733 1.00 0.00 O ATOM 196 CB ARG A 14 -2.758 -2.362 -7.209 1.00 0.00 C ATOM 197 CG ARG A 14 -3.329 -2.488 -8.616 1.00 0.00 C ATOM 198 CD ARG A 14 -2.331 -3.064 -9.563 1.00 0.00 C ATOM 199 NE ARG A 14 -2.018 -4.453 -9.254 1.00 0.00 N ATOM 200 CZ ARG A 14 -1.002 -5.115 -9.809 1.00 0.00 C ATOM 201 NH1 ARG A 14 -0.100 -4.500 -10.565 1.00 0.00 N ATOM 202 NH2 ARG A 14 -0.888 -6.427 -9.597 1.00 0.00 N ATOM 0 H ARG A 14 -2.248 -1.460 -4.933 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.881 -1.453 -7.468 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.222 -3.280 -6.969 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.586 -2.283 -6.505 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.217 -3.119 -8.594 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.644 -1.507 -8.971 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.717 -2.998 -10.580 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.417 -2.471 -9.530 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.605 -4.944 -8.580 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.174 -3.497 -10.733 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.667 -5.031 -10.977 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.573 -6.911 -9.017 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.116 -6.946 -10.015 1.00 0.00 H new ATOM 216 N ASN A 15 -2.969 0.874 -6.845 1.00 0.00 N ATOM 217 CA ASN A 15 -3.413 2.237 -7.154 1.00 0.00 C ATOM 218 C ASN A 15 -3.339 3.146 -5.961 1.00 0.00 C ATOM 219 O ASN A 15 -4.072 4.027 -5.799 1.00 0.00 O ATOM 220 CB ASN A 15 -4.789 2.184 -7.840 1.00 0.00 C ATOM 221 CG ASN A 15 -5.297 3.542 -8.267 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.470 3.883 -8.044 1.00 0.00 O ATOM 223 ND2 ASN A 15 -4.423 4.335 -8.889 1.00 0.00 N ATOM 0 H ASN A 15 -3.241 0.589 -5.904 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.724 2.693 -7.865 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.727 1.536 -8.714 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.510 1.732 -7.159 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -4.709 5.263 -9.202 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.469 4.014 -9.051 1.00 0.00 H new ATOM 230 N CYS A 16 -2.393 2.898 -5.124 1.00 0.00 N ATOM 231 CA CYS A 16 -1.825 3.790 -4.108 1.00 0.00 C ATOM 232 C CYS A 16 -1.902 5.230 -4.515 1.00 0.00 C ATOM 233 O CYS A 16 -2.358 6.038 -3.829 1.00 0.00 O ATOM 234 CB CYS A 16 -0.372 3.350 -3.824 1.00 0.00 C ATOM 235 SG CYS A 16 0.576 4.510 -2.836 1.00 0.00 S ATOM 0 H CYS A 16 -1.937 1.986 -5.112 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.413 3.710 -3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.390 2.387 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.140 3.197 -4.774 1.00 0.00 H new ATOM 0 HG CYS A 16 0.291 4.343 -1.579 1.00 0.00 H new