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+ 170:sc= -0.558 (180deg=-0.719) USER MOD Single : A 1 CYS SG : rot -51:sc= 1.02 USER MOD Single : A 3 GLN : amide:sc= -0.121 X(o=-0.12,f=0.19) USER MOD Single : A 5 CYS SG : rot -118:sc= 1.32 USER MOD Single : A 14 CYS SG : rot -142:sc= -2.21! USER MOD Single : A 17 ASN : amide:sc=-0.000739 X(o=-0.00074,f=-0.082) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.312 -8.833 -6.057 1.00 0.00 N ATOM 2 CA CYS A 1 -5.073 -7.528 -5.381 1.00 0.00 C ATOM 3 C CYS A 1 -3.776 -7.597 -4.570 1.00 0.00 C ATOM 4 O CYS A 1 -2.882 -6.793 -4.744 1.00 0.00 O ATOM 5 CB CYS A 1 -6.241 -7.215 -4.444 1.00 0.00 C ATOM 6 SG CYS A 1 -5.847 -5.913 -3.249 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.268 -8.842 -6.465 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.611 -8.965 -6.814 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.224 -9.604 -5.365 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.989 -6.744 -6.134 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.105 -6.911 -5.035 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.525 -8.121 -3.908 1.00 0.00 H new ATOM 0 HG CYS A 1 -4.733 -6.202 -2.644 1.00 0.00 H new ATOM 13 N ARG A 2 -3.667 -8.548 -3.682 1.00 0.00 N ATOM 14 CA ARG A 2 -2.428 -8.660 -2.859 1.00 0.00 C ATOM 15 C ARG A 2 -2.132 -7.308 -2.210 1.00 0.00 C ATOM 16 O ARG A 2 -2.985 -6.446 -2.137 1.00 0.00 O ATOM 17 CB ARG A 2 -1.252 -9.051 -3.751 1.00 0.00 C ATOM 18 CG ARG A 2 -1.490 -10.443 -4.337 1.00 0.00 C ATOM 19 CD ARG A 2 -2.109 -10.314 -5.730 1.00 0.00 C ATOM 20 NE ARG A 2 -1.281 -9.392 -6.562 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.514 -9.279 -7.843 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.130 -10.234 -8.485 1.00 0.00 N ATOM 23 NH2 ARG A 2 -1.130 -8.208 -8.483 1.00 0.00 N ATOM 0 H ARG A 2 -4.381 -9.251 -3.491 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.572 -9.420 -2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.134 -8.323 -4.554 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.327 -9.042 -3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.549 -10.990 -4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.151 -11.015 -3.686 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.169 -11.293 -6.205 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.128 -9.934 -5.653 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.533 -8.850 -6.130 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.431 -11.072 -7.987 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.310 -10.143 -9.485 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.649 -7.460 -7.983 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.311 -8.119 -9.483 1.00 0.00 H new ATOM 37 N GLN A 3 -0.930 -7.112 -1.742 1.00 0.00 N ATOM 38 CA GLN A 3 -0.590 -5.811 -1.107 1.00 0.00 C ATOM 39 C GLN A 3 0.826 -5.394 -1.506 1.00 0.00 C ATOM 40 O GLN A 3 1.772 -6.119 -1.280 1.00 0.00 O ATOM 41 CB GLN A 3 -0.666 -5.949 0.413 1.00 0.00 C ATOM 42 CG GLN A 3 -1.518 -4.816 0.986 1.00 0.00 C ATOM 43 CD GLN A 3 -2.715 -5.407 1.732 1.00 0.00 C ATOM 44 OE1 GLN A 3 -3.844 -5.024 1.496 1.00 0.00 O ATOM 45 NE2 GLN A 3 -2.514 -6.335 2.628 1.00 0.00 N ATOM 0 H GLN A 3 -0.172 -7.794 -1.772 1.00 0.00 H new ATOM 0 HA GLN A 3 -1.298 -5.054 -1.442 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.098 -6.914 0.680 1.00 0.00 H new ATOM 0 HB3 GLN A 3 0.335 -5.918 0.842 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -0.921 -4.203 1.662 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -1.862 -4.163 0.184 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.566 -6.656 2.826 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.305 -6.739 3.130 1.00 0.00 H new ATOM 63 N CYS A 5 1.397 -1.626 -1.695 1.00 0.00 N ATOM 64 CA CYS A 5 1.373 -0.143 -1.549 1.00 0.00 C ATOM 65 C CYS A 5 1.456 0.504 -2.933 1.00 0.00 C ATOM 66 O CYS A 5 2.526 0.755 -3.449 1.00 0.00 O ATOM 67 CB CYS A 5 2.567 0.299 -0.703 1.00 0.00 C ATOM 68 SG CYS A 5 4.002 1.354 -0.378 1.00 0.00 S ATOM 0 HA CYS A 5 0.448 0.164 -1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.038 0.465 0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.065 -0.667 -0.622 1.00 0.00 H new ATOM 0 HG CYS A 5 5.076 0.623 -0.330 1.00 0.00 H new ATOM 73 N SER A 6 0.332 0.775 -3.540 1.00 0.00 N ATOM 74 CA SER A 6 0.345 1.403 -4.890 1.00 0.00 C ATOM 75 C SER A 6 -0.084 2.867 -4.777 1.00 0.00 C ATOM 76 O SER A 6 -0.299 3.539 -5.767 1.00 0.00 O ATOM 77 CB SER A 6 -0.629 0.661 -5.808 1.00 0.00 C ATOM 0 H SER A 6 -0.595 0.588 -3.158 1.00 0.00 H new ATOM 0 HA SER A 6 1.352 1.348 -5.304 1.00 0.00 H new ATOM 82 N PHE A 7 -0.213 3.368 -3.579 1.00 0.00 N ATOM 83 CA PHE A 7 -0.630 4.787 -3.411 1.00 0.00 C ATOM 84 C PHE A 7 0.171 5.431 -2.274 1.00 0.00 C ATOM 85 O PHE A 7 -0.354 6.195 -1.489 1.00 0.00 O ATOM 86 CB PHE A 7 -2.130 4.841 -3.089 1.00 0.00 C ATOM 87 CG PHE A 7 -2.360 4.514 -1.630 1.00 0.00 C ATOM 88 CD1 PHE A 7 -2.080 3.231 -1.145 1.00 0.00 C ATOM 89 CD2 PHE A 7 -2.854 5.497 -0.764 1.00 0.00 C ATOM 90 CE1 PHE A 7 -2.294 2.931 0.207 1.00 0.00 C ATOM 91 CE2 PHE A 7 -3.068 5.199 0.587 1.00 0.00 C ATOM 92 CZ PHE A 7 -2.789 3.915 1.072 1.00 0.00 C ATOM 0 H PHE A 7 -0.048 2.857 -2.712 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.438 5.335 -4.334 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.523 5.833 -3.314 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.671 4.134 -3.718 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.699 2.472 -1.813 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.070 6.487 -1.139 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.077 1.942 0.582 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.448 5.958 1.255 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.956 3.684 2.114 1.00 0.00 H new ATOM 102 N GLY A 8 1.436 5.126 -2.177 1.00 0.00 N ATOM 103 CA GLY A 8 2.260 5.722 -1.087 1.00 0.00 C ATOM 104 C GLY A 8 3.425 6.505 -1.696 1.00 0.00 C ATOM 105 O GLY A 8 3.667 6.431 -2.884 1.00 0.00 O ATOM 0 H GLY A 8 1.933 4.492 -2.803 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.647 6.381 -0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.639 4.937 -0.432 1.00 0.00 H new ATOM 109 N PRO A 9 4.114 7.235 -0.855 1.00 0.00 N ATOM 110 CA PRO A 9 5.267 8.048 -1.273 1.00 0.00 C ATOM 111 C PRO A 9 6.498 7.158 -1.446 1.00 0.00 C ATOM 112 O PRO A 9 7.360 7.421 -2.261 1.00 0.00 O ATOM 113 CB PRO A 9 5.455 9.028 -0.110 1.00 0.00 C ATOM 114 CG PRO A 9 4.792 8.371 1.125 1.00 0.00 C ATOM 115 CD PRO A 9 3.809 7.313 0.588 1.00 0.00 C ATOM 0 HA PRO A 9 5.119 8.556 -2.226 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.513 9.217 0.072 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.993 9.990 -0.334 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.542 7.911 1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.270 9.115 1.726 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.953 6.350 1.078 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.774 7.607 0.761 1.00 0.00 H new ATOM 123 N PHE A 10 6.583 6.101 -0.684 1.00 0.00 N ATOM 124 CA PHE A 10 7.753 5.188 -0.803 1.00 0.00 C ATOM 125 C PHE A 10 7.356 3.970 -1.640 1.00 0.00 C ATOM 126 O PHE A 10 7.634 3.903 -2.821 1.00 0.00 O ATOM 127 CB PHE A 10 8.192 4.736 0.591 1.00 0.00 C ATOM 128 CG PHE A 10 9.469 5.447 0.967 1.00 0.00 C ATOM 129 CD1 PHE A 10 10.666 5.125 0.315 1.00 0.00 C ATOM 130 CD2 PHE A 10 9.457 6.427 1.966 1.00 0.00 C ATOM 131 CE1 PHE A 10 11.850 5.785 0.663 1.00 0.00 C ATOM 132 CE2 PHE A 10 10.642 7.087 2.313 1.00 0.00 C ATOM 133 CZ PHE A 10 11.839 6.766 1.662 1.00 0.00 C ATOM 0 H PHE A 10 5.892 5.831 0.016 1.00 0.00 H new ATOM 0 HA PHE A 10 8.579 5.709 -1.287 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.412 4.956 1.320 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.346 3.657 0.604 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.675 4.368 -0.455 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.534 6.674 2.469 1.00 0.00 H new ATOM 0 HE1 PHE A 10 12.773 5.537 0.160 1.00 0.00 H new ATOM 0 HE2 PHE A 10 10.633 7.844 3.083 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.753 7.275 1.930 1.00 0.00 H new ATOM 155 N PHE A 12 6.832 0.540 0.179 1.00 0.00 N ATOM 156 CA PHE A 12 7.279 -0.690 0.897 1.00 0.00 C ATOM 157 C PHE A 12 6.419 -0.906 2.148 1.00 0.00 C ATOM 158 O PHE A 12 6.676 -1.790 2.941 1.00 0.00 O ATOM 159 CB PHE A 12 8.758 -0.551 1.285 1.00 0.00 C ATOM 160 CG PHE A 12 8.896 0.251 2.560 1.00 0.00 C ATOM 161 CD1 PHE A 12 8.719 1.638 2.539 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.204 -0.396 3.762 1.00 0.00 C ATOM 163 CE1 PHE A 12 8.847 2.379 3.720 1.00 0.00 C ATOM 164 CE2 PHE A 12 9.333 0.342 4.943 1.00 0.00 C ATOM 165 CZ PHE A 12 9.154 1.731 4.921 1.00 0.00 C ATOM 0 HA PHE A 12 7.164 -1.553 0.241 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.200 -1.538 1.420 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.307 -0.063 0.480 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.483 2.138 1.611 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.342 -1.467 3.778 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.709 3.450 3.704 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.570 -0.158 5.870 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.253 2.302 5.832 1.00 0.00 H new ATOM 175 N VAL A 13 5.400 -0.112 2.326 1.00 0.00 N ATOM 176 CA VAL A 13 4.524 -0.279 3.522 1.00 0.00 C ATOM 177 C VAL A 13 3.364 -1.213 3.171 1.00 0.00 C ATOM 178 O VAL A 13 2.854 -1.932 4.010 1.00 0.00 O ATOM 179 CB VAL A 13 3.974 1.083 3.944 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.441 0.998 5.375 1.00 0.00 C ATOM 181 CG2 VAL A 13 5.093 2.125 3.878 1.00 0.00 C ATOM 0 H VAL A 13 5.135 0.645 1.696 1.00 0.00 H new ATOM 0 HA VAL A 13 5.101 -0.706 4.342 1.00 0.00 H new ATOM 0 HB VAL A 13 3.165 1.373 3.273 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.049 1.970 5.676 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.645 0.255 5.423 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.249 0.709 6.048 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.703 3.097 4.179 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.901 1.835 4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.474 2.186 2.858 1.00 0.00 H new ATOM 191 N CYS A 14 2.947 -1.212 1.934 1.00 0.00 N ATOM 192 CA CYS A 14 1.823 -2.101 1.519 1.00 0.00 C ATOM 193 C CYS A 14 0.589 -1.818 2.380 1.00 0.00 C ATOM 194 O CYS A 14 0.323 -2.507 3.344 1.00 0.00 O ATOM 195 CB CYS A 14 2.240 -3.563 1.692 1.00 0.00 C ATOM 196 SG CYS A 14 2.951 -4.075 0.108 1.00 0.00 S ATOM 0 H CYS A 14 3.337 -0.633 1.191 1.00 0.00 H new ATOM 0 HA CYS A 14 1.582 -1.909 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.967 -3.668 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.383 -4.184 1.953 1.00 0.00 H new ATOM 0 HG CYS A 14 2.600 -5.300 -0.150 1.00 0.00 H new ATOM 214 N GLY A 16 -2.434 -0.483 0.638 1.00 0.00 N ATOM 215 CA GLY A 16 -3.508 -0.129 -0.333 1.00 0.00 C ATOM 216 C GLY A 16 -4.618 -1.181 -0.275 1.00 0.00 C ATOM 217 O GLY A 16 -4.376 -2.336 0.012 1.00 0.00 O ATOM 0 HA2 GLY A 16 -3.913 0.856 -0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.097 -0.074 -1.341 1.00 0.00 H new ATOM 221 N ASN A 17 -5.833 -0.789 -0.546 1.00 0.00 N ATOM 222 CA ASN A 17 -6.958 -1.768 -0.508 1.00 0.00 C ATOM 223 C ASN A 17 -7.315 -2.190 -1.934 1.00 0.00 C ATOM 224 O ASN A 17 -8.326 -1.790 -2.476 1.00 0.00 O ATOM 225 CB ASN A 17 -8.174 -1.117 0.153 1.00 0.00 C ATOM 226 CG ASN A 17 -8.960 -2.174 0.932 1.00 0.00 C ATOM 227 OD1 ASN A 17 -8.447 -2.767 1.860 1.00 0.00 O ATOM 228 ND2 ASN A 17 -10.193 -2.437 0.592 1.00 0.00 N ATOM 0 H ASN A 17 -6.096 0.165 -0.792 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.659 -2.646 0.065 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.853 -0.320 0.824 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.811 -0.660 -0.604 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.725 -3.140 1.105 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.624 -1.940 -0.187 1.00 0.00 H new