USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 100 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 SER OG : rot 31:sc= 0.0299 USER MOD Single : A 10 ASN :FLIP amide:sc= 1.01 F(o=-0.0024,f=1) USER MOD Single : A 11 LYS NZ :NH3+ -115:sc= 0.827 (180deg=-0.508) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.61 F(o=-1.9!,f=0.61) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.913 4.198 -3.985 1.00 0.00 N ATOM 11 CA CYS A 2 -3.737 2.766 -4.164 1.00 0.00 C ATOM 12 C CYS A 2 -3.104 2.206 -2.914 1.00 0.00 C ATOM 13 O CYS A 2 -3.515 1.188 -2.391 1.00 0.00 O ATOM 14 CB CYS A 2 -2.813 2.487 -5.347 1.00 0.00 C ATOM 15 SG CYS A 2 -2.886 0.775 -6.019 1.00 0.00 S ATOM 0 HA CYS A 2 -4.706 2.304 -4.353 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.056 3.184 -6.149 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.788 2.696 -5.043 1.00 0.00 H new ATOM 20 N CYS A 3 -2.151 2.939 -2.403 1.00 0.00 N ATOM 21 CA CYS A 3 -1.349 2.503 -1.259 1.00 0.00 C ATOM 22 C CYS A 3 -2.145 2.561 0.057 1.00 0.00 C ATOM 23 O CYS A 3 -1.660 2.162 1.106 1.00 0.00 O ATOM 24 CB CYS A 3 -0.055 3.321 -1.151 1.00 0.00 C ATOM 25 SG CYS A 3 1.268 2.501 -0.198 1.00 0.00 S ATOM 0 H CYS A 3 -1.897 3.860 -2.760 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.083 1.460 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.313 3.533 -2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.282 4.280 -0.686 1.00 0.00 H new ATOM 30 N SER A 4 -3.348 3.074 0.014 1.00 0.00 N ATOM 31 CA SER A 4 -4.199 3.036 1.155 1.00 0.00 C ATOM 32 C SER A 4 -5.026 1.750 1.135 1.00 0.00 C ATOM 33 O SER A 4 -5.597 1.342 2.141 1.00 0.00 O ATOM 34 CB SER A 4 -5.072 4.286 1.181 1.00 0.00 C ATOM 35 OG SER A 4 -5.587 4.567 -0.110 1.00 0.00 O ATOM 0 H SER A 4 -3.753 3.523 -0.807 1.00 0.00 H new ATOM 0 HA SER A 4 -3.607 3.030 2.070 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.894 4.146 1.883 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.489 5.135 1.538 1.00 0.00 H new ATOM 0 HG SER A 4 -5.710 3.729 -0.603 1.00 0.00 H new ATOM 41 N ASP A 5 -5.043 1.095 -0.015 1.00 0.00 N ATOM 42 CA ASP A 5 -5.780 -0.151 -0.191 1.00 0.00 C ATOM 43 C ASP A 5 -4.825 -1.318 0.057 1.00 0.00 C ATOM 44 O ASP A 5 -3.807 -1.431 -0.630 1.00 0.00 O ATOM 45 CB ASP A 5 -6.377 -0.227 -1.604 1.00 0.00 C ATOM 46 CG ASP A 5 -7.193 -1.480 -1.841 1.00 0.00 C ATOM 47 OD1 ASP A 5 -8.373 -1.516 -1.454 1.00 0.00 O ATOM 48 OD2 ASP A 5 -6.680 -2.439 -2.446 1.00 0.00 O ATOM 0 H ASP A 5 -4.549 1.408 -0.851 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.606 -0.197 0.519 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.007 0.646 -1.772 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.570 -0.183 -2.335 1.00 0.00 H new ATOM 53 N PRO A 6 -5.124 -2.177 1.062 1.00 0.00 N ATOM 54 CA PRO A 6 -4.240 -3.270 1.513 1.00 0.00 C ATOM 55 C PRO A 6 -3.496 -4.088 0.413 1.00 0.00 C ATOM 56 O PRO A 6 -2.265 -4.080 0.421 1.00 0.00 O ATOM 57 CB PRO A 6 -5.109 -4.146 2.436 1.00 0.00 C ATOM 58 CG PRO A 6 -6.483 -3.537 2.410 1.00 0.00 C ATOM 59 CD PRO A 6 -6.360 -2.142 1.856 1.00 0.00 C ATOM 0 HA PRO A 6 -3.385 -2.830 2.026 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.133 -5.178 2.086 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.708 -4.162 3.450 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.154 -4.135 1.793 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.909 -3.513 3.413 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.221 -1.880 1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.301 -1.401 2.653 1.00 0.00 H new ATOM 67 N PRO A 7 -4.184 -4.771 -0.568 1.00 0.00 N ATOM 68 CA PRO A 7 -3.489 -5.572 -1.599 1.00 0.00 C ATOM 69 C PRO A 7 -2.499 -4.749 -2.433 1.00 0.00 C ATOM 70 O PRO A 7 -1.520 -5.284 -2.960 1.00 0.00 O ATOM 71 CB PRO A 7 -4.626 -6.092 -2.484 1.00 0.00 C ATOM 72 CG PRO A 7 -5.811 -6.078 -1.596 1.00 0.00 C ATOM 73 CD PRO A 7 -5.650 -4.856 -0.745 1.00 0.00 C ATOM 0 HA PRO A 7 -2.885 -6.359 -1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.774 -5.456 -3.357 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.416 -7.096 -2.853 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.735 -6.037 -2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.856 -6.980 -0.985 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.051 -3.968 -1.233 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.168 -4.956 0.209 1.00 0.00 H new ATOM 81 N CYS A 8 -2.743 -3.466 -2.543 1.00 0.00 N ATOM 82 CA CYS A 8 -1.848 -2.605 -3.273 1.00 0.00 C ATOM 83 C CYS A 8 -0.736 -2.123 -2.340 1.00 0.00 C ATOM 84 O CYS A 8 0.431 -2.123 -2.702 1.00 0.00 O ATOM 85 CB CYS A 8 -2.605 -1.425 -3.908 1.00 0.00 C ATOM 86 SG CYS A 8 -1.559 -0.292 -4.904 1.00 0.00 S ATOM 0 H CYS A 8 -3.552 -2.997 -2.137 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.399 -3.168 -4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.398 -1.819 -4.544 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.087 -0.851 -3.116 1.00 0.00 H new ATOM 91 N ARG A 9 -1.110 -1.791 -1.114 1.00 0.00 N ATOM 92 CA ARG A 9 -0.196 -1.296 -0.072 1.00 0.00 C ATOM 93 C ARG A 9 0.898 -2.301 0.196 1.00 0.00 C ATOM 94 O ARG A 9 2.043 -1.943 0.428 1.00 0.00 O ATOM 95 CB ARG A 9 -0.980 -1.096 1.192 1.00 0.00 C ATOM 96 CG ARG A 9 -0.242 -0.344 2.281 1.00 0.00 C ATOM 97 CD ARG A 9 -1.156 -0.085 3.468 1.00 0.00 C ATOM 98 NE ARG A 9 -1.656 -1.333 4.054 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.910 -1.546 4.498 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.848 -0.604 4.382 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.219 -2.710 5.039 1.00 0.00 N ATOM 0 H ARG A 9 -2.078 -1.856 -0.799 1.00 0.00 H new ATOM 0 HA ARG A 9 0.254 -0.362 -0.407 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.897 -0.557 0.954 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.275 -2.071 1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.626 -0.919 2.603 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.130 0.602 1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.615 0.481 4.226 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.998 0.530 3.151 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.997 -2.107 4.132 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.620 0.293 3.952 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.793 -0.780 4.723 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.511 -3.440 5.118 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.166 -2.880 5.378 1.00 0.00 H new ATOM 115 N ASN A 10 0.518 -3.555 0.182 1.00 0.00 N ATOM 116 CA ASN A 10 1.472 -4.686 0.332 1.00 0.00 C ATOM 117 C ASN A 10 2.618 -4.650 -0.675 1.00 0.00 C ATOM 118 O ASN A 10 3.701 -5.165 -0.414 1.00 0.00 O ATOM 119 CB ASN A 10 0.787 -6.062 0.277 1.00 0.00 C ATOM 120 CG ASN A 10 0.108 -6.459 1.568 1.00 0.00 C ATOM 121 OD1 ASN A 10 0.830 -7.120 2.425 1.00 0.00 O flip ATOM 122 ND2 ASN A 10 -1.064 -6.184 1.787 1.00 0.00 N flip ATOM 0 H ASN A 10 -0.453 -3.846 0.068 1.00 0.00 H new ATOM 0 HA ASN A 10 1.892 -4.548 1.328 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.048 -6.058 -0.524 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.530 -6.817 0.021 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.604 -5.664 1.095 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.501 -6.474 2.662 1.00 0.00 H new ATOM 129 N LYS A 11 2.388 -4.037 -1.805 1.00 0.00 N ATOM 130 CA LYS A 11 3.371 -3.932 -2.838 1.00 0.00 C ATOM 131 C LYS A 11 4.163 -2.650 -2.687 1.00 0.00 C ATOM 132 O LYS A 11 5.140 -2.411 -3.412 1.00 0.00 O ATOM 133 CB LYS A 11 2.670 -3.945 -4.185 1.00 0.00 C ATOM 134 CG LYS A 11 1.931 -5.242 -4.465 1.00 0.00 C ATOM 135 CD LYS A 11 1.267 -5.237 -5.824 1.00 0.00 C ATOM 136 CE LYS A 11 0.522 -6.541 -6.082 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.584 -6.753 -5.125 1.00 0.00 N ATOM 0 H LYS A 11 1.499 -3.592 -2.033 1.00 0.00 H new ATOM 0 HA LYS A 11 4.060 -4.773 -2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.964 -3.116 -4.227 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.406 -3.777 -4.971 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.630 -6.077 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.177 -5.403 -3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.572 -4.400 -5.888 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.020 -5.087 -6.598 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.125 -6.536 -7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.221 -7.375 -6.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.380 -7.587 -4.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.681 -5.916 -4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.470 -6.905 -5.647 1.00 0.00 H new ATOM 151 N HIS A 12 3.766 -1.835 -1.737 1.00 0.00 N ATOM 152 CA HIS A 12 4.366 -0.530 -1.552 1.00 0.00 C ATOM 153 C HIS A 12 4.686 -0.242 -0.065 1.00 0.00 C ATOM 154 O HIS A 12 4.359 0.840 0.437 1.00 0.00 O ATOM 155 CB HIS A 12 3.418 0.556 -2.106 1.00 0.00 C ATOM 156 CG HIS A 12 3.101 0.413 -3.565 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.055 -0.196 -4.154 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 3.909 0.852 -4.590 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.202 -0.149 -5.530 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.339 0.488 -5.741 1.00 0.00 N flip ATOM 0 H HIS A 12 3.023 -2.054 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 12 5.310 -0.516 -2.097 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.487 0.532 -1.540 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.868 1.534 -1.938 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.273 -0.627 -3.661 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.837 1.394 -4.482 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.529 -0.549 -6.274 1.00 0.00 H new ATOM 168 N PRO A 13 5.425 -1.150 0.659 1.00 0.00 N ATOM 169 CA PRO A 13 5.759 -0.926 2.077 1.00 0.00 C ATOM 170 C PRO A 13 6.894 0.096 2.211 1.00 0.00 C ATOM 171 O PRO A 13 7.390 0.389 3.306 1.00 0.00 O ATOM 172 CB PRO A 13 6.204 -2.305 2.560 1.00 0.00 C ATOM 173 CG PRO A 13 6.765 -2.966 1.351 1.00 0.00 C ATOM 174 CD PRO A 13 6.010 -2.427 0.167 1.00 0.00 C ATOM 0 HA PRO A 13 4.926 -0.524 2.655 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.950 -2.226 3.350 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.367 -2.871 2.968 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.831 -2.758 1.257 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.657 -4.049 1.418 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.670 -2.261 -0.684 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.235 -3.120 -0.161 1.00 0.00 H new ATOM 182 N ASP A 14 7.283 0.610 1.065 1.00 0.00 N ATOM 183 CA ASP A 14 8.296 1.618 0.924 1.00 0.00 C ATOM 184 C ASP A 14 7.812 2.922 1.535 1.00 0.00 C ATOM 185 O ASP A 14 8.378 3.410 2.509 1.00 0.00 O ATOM 186 CB ASP A 14 8.609 1.813 -0.563 1.00 0.00 C ATOM 187 CG ASP A 14 9.660 2.860 -0.812 1.00 0.00 C ATOM 188 OD1 ASP A 14 10.860 2.537 -0.734 1.00 0.00 O ATOM 189 OD2 ASP A 14 9.312 4.019 -1.106 1.00 0.00 O ATOM 0 H ASP A 14 6.882 0.321 0.173 1.00 0.00 H new ATOM 0 HA ASP A 14 9.202 1.305 1.443 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.942 0.865 -0.986 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.695 2.092 -1.087 1.00 0.00 H new ATOM 194 N LEU A 15 6.745 3.464 0.980 1.00 0.00 N ATOM 195 CA LEU A 15 6.192 4.691 1.485 1.00 0.00 C ATOM 196 C LEU A 15 5.158 4.402 2.559 1.00 0.00 C ATOM 197 O LEU A 15 5.029 5.147 3.521 1.00 0.00 O ATOM 198 CB LEU A 15 5.605 5.614 0.373 1.00 0.00 C ATOM 199 CG LEU A 15 4.297 5.188 -0.349 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.817 6.298 -1.266 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.479 3.918 -1.156 1.00 0.00 C ATOM 0 H LEU A 15 6.249 3.069 0.181 1.00 0.00 H new ATOM 0 HA LEU A 15 7.020 5.248 1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.431 6.594 0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.374 5.741 -0.389 1.00 0.00 H new ATOM 0 HG LEU A 15 3.554 4.995 0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.900 5.986 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.623 7.196 -0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.583 6.510 -2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.539 3.659 -1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.248 4.075 -1.912 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.781 3.106 -0.494 1.00 0.00 H new ATOM 213 N CYS A 16 4.433 3.316 2.403 1.00 0.00 N ATOM 214 CA CYS A 16 3.464 2.927 3.354 1.00 0.00 C ATOM 215 C CYS A 16 4.056 1.908 4.311 1.00 0.00 C ATOM 216 O CYS A 16 3.987 0.701 4.074 1.00 0.00 O ATOM 217 CB CYS A 16 2.264 2.355 2.638 1.00 0.00 C ATOM 218 SG CYS A 16 1.404 3.533 1.539 1.00 0.00 S ATOM 0 H CYS A 16 4.514 2.688 1.603 1.00 0.00 H new ATOM 0 HA CYS A 16 3.149 3.795 3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.584 1.496 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.556 1.987 3.380 1.00 0.00 H new