USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 3 SER OG : rot 57:sc= 0.0602 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 14.748 22.774 12.591 1.00 0.00 N ATOM 15 CA CYS A 2 14.668 21.403 12.192 1.00 0.00 C ATOM 16 C CYS A 2 14.552 20.495 13.368 1.00 0.00 C ATOM 17 O CYS A 2 14.691 20.900 14.520 1.00 0.00 O ATOM 18 CB CYS A 2 15.826 20.970 11.277 1.00 0.00 C ATOM 19 SG CYS A 2 17.396 21.807 11.641 1.00 0.00 S ATOM 0 HA CYS A 2 13.756 21.318 11.601 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.968 19.893 11.371 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.551 21.166 10.241 1.00 0.00 H new ATOM 24 N SER A 3 14.226 19.214 13.112 1.00 0.00 N ATOM 25 CA SER A 3 14.000 18.195 14.089 1.00 0.00 C ATOM 26 C SER A 3 15.249 17.764 14.778 1.00 0.00 C ATOM 27 O SER A 3 15.939 16.843 14.345 1.00 0.00 O ATOM 28 CB SER A 3 13.301 16.957 13.500 1.00 0.00 C ATOM 29 OG SER A 3 13.701 16.722 12.159 1.00 0.00 O ATOM 0 H SER A 3 14.113 18.869 12.159 1.00 0.00 H new ATOM 0 HA SER A 3 13.341 18.658 14.823 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.533 16.083 14.108 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.220 17.095 13.540 1.00 0.00 H new ATOM 0 HG SER A 3 14.676 16.630 12.120 1.00 0.00 H new ATOM 35 N CYS A 4 15.547 18.397 15.926 1.00 0.00 N ATOM 36 CA CYS A 4 16.722 18.142 16.700 1.00 0.00 C ATOM 37 C CYS A 4 16.606 16.879 17.480 1.00 0.00 C ATOM 38 O CYS A 4 17.596 16.287 17.906 1.00 0.00 O ATOM 39 CB CYS A 4 17.031 19.319 17.641 1.00 0.00 C ATOM 40 SG CYS A 4 18.791 19.422 18.076 1.00 0.00 S ATOM 0 H CYS A 4 14.946 19.115 16.331 1.00 0.00 H new ATOM 0 HA CYS A 4 17.548 18.029 15.998 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.723 20.250 17.165 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.441 19.216 18.552 1.00 0.00 H new ATOM 45 N LYS A 5 15.367 16.391 17.671 1.00 0.00 N ATOM 46 CA LYS A 5 15.090 15.057 18.108 1.00 0.00 C ATOM 47 C LYS A 5 15.622 14.020 17.181 1.00 0.00 C ATOM 48 O LYS A 5 16.193 13.032 17.639 1.00 0.00 O ATOM 49 CB LYS A 5 13.587 14.790 18.300 1.00 0.00 C ATOM 50 CG LYS A 5 12.967 15.228 19.628 1.00 0.00 C ATOM 51 CD LYS A 5 12.881 16.742 19.830 1.00 0.00 C ATOM 52 CE LYS A 5 12.256 17.138 21.170 1.00 0.00 C ATOM 53 NZ LYS A 5 12.119 18.610 21.224 1.00 0.00 N ATOM 0 H LYS A 5 14.526 16.947 17.515 1.00 0.00 H new ATOM 0 HA LYS A 5 15.600 14.982 19.069 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.049 15.289 17.494 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.416 13.720 18.183 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.963 14.809 19.699 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.550 14.800 20.443 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.882 17.168 19.764 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.295 17.177 19.021 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.281 16.665 21.284 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.878 16.788 21.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 11.695 18.886 22.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.057 19.050 21.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.509 18.931 20.445 1.00 0.00 H new ATOM 67 N ARG A 6 15.480 14.162 15.851 1.00 0.00 N ATOM 68 CA ARG A 6 16.071 13.251 14.921 1.00 0.00 C ATOM 69 C ARG A 6 17.513 13.534 14.674 1.00 0.00 C ATOM 70 O ARG A 6 18.410 12.845 15.157 1.00 0.00 O ATOM 71 CB ARG A 6 15.325 13.368 13.581 1.00 0.00 C ATOM 72 CG ARG A 6 13.940 12.720 13.529 1.00 0.00 C ATOM 73 CD ARG A 6 13.133 13.420 12.433 1.00 0.00 C ATOM 74 NE ARG A 6 11.928 12.612 12.098 1.00 0.00 N ATOM 75 CZ ARG A 6 11.931 11.507 11.297 1.00 0.00 C ATOM 76 NH1 ARG A 6 13.047 10.753 11.071 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.763 11.105 10.714 1.00 0.00 N ATOM 0 H ARG A 6 14.949 14.917 15.416 1.00 0.00 H new ATOM 0 HA ARG A 6 15.994 12.251 15.349 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.220 14.425 13.337 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.943 12.921 12.803 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.025 11.654 13.318 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.438 12.815 14.492 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.834 14.413 12.767 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.750 13.555 11.545 1.00 0.00 H new ATOM 0 HE ARG A 6 11.036 12.906 12.496 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.932 11.007 11.510 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.996 9.936 10.463 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.904 11.629 10.880 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.750 10.281 10.113 1.00 0.00 H new ATOM 91 N ASN A 7 17.808 14.564 13.859 1.00 0.00 N ATOM 92 CA ASN A 7 19.141 14.988 13.563 1.00 0.00 C ATOM 93 C ASN A 7 19.673 15.877 14.632 1.00 0.00 C ATOM 94 O ASN A 7 19.359 17.065 14.705 1.00 0.00 O ATOM 95 CB ASN A 7 19.317 15.611 12.168 1.00 0.00 C ATOM 96 CG ASN A 7 18.697 14.676 11.139 1.00 0.00 C ATOM 97 OD1 ASN A 7 17.522 14.745 10.785 1.00 0.00 O ATOM 98 ND2 ASN A 7 19.535 13.723 10.650 1.00 0.00 N ATOM 0 H ASN A 7 17.093 15.120 13.390 1.00 0.00 H new ATOM 0 HA ASN A 7 19.737 14.075 13.540 1.00 0.00 H new ATOM 0 HB2 ASN A 7 18.839 16.590 12.127 1.00 0.00 H new ATOM 0 HB3 ASN A 7 20.374 15.764 11.952 1.00 0.00 H new ATOM 0 HD21 ASN A 7 19.193 13.042 9.972 1.00 0.00 H new ATOM 0 HD22 ASN A 7 20.506 13.689 10.961 1.00 0.00 H new ATOM 105 N PHE A 8 20.511 15.342 15.539 1.00 0.00 N ATOM 106 CA PHE A 8 20.912 15.978 16.754 1.00 0.00 C ATOM 107 C PHE A 8 21.836 17.139 16.613 1.00 0.00 C ATOM 108 O PHE A 8 22.021 17.914 17.550 1.00 0.00 O ATOM 109 CB PHE A 8 21.459 14.957 17.766 1.00 0.00 C ATOM 110 CG PHE A 8 22.481 14.010 17.238 1.00 0.00 C ATOM 111 CD1 PHE A 8 23.775 14.407 16.996 1.00 0.00 C ATOM 112 CD2 PHE A 8 22.155 12.687 17.056 1.00 0.00 C ATOM 113 CE1 PHE A 8 24.716 13.512 16.543 1.00 0.00 C ATOM 114 CE2 PHE A 8 23.088 11.784 16.602 1.00 0.00 C ATOM 115 CZ PHE A 8 24.371 12.197 16.330 1.00 0.00 C ATOM 0 H PHE A 8 20.929 14.420 15.417 1.00 0.00 H new ATOM 0 HA PHE A 8 19.989 16.416 17.135 1.00 0.00 H new ATOM 0 HB2 PHE A 8 21.893 15.501 18.605 1.00 0.00 H new ATOM 0 HB3 PHE A 8 20.623 14.379 18.159 1.00 0.00 H new ATOM 0 HD1 PHE A 8 24.056 15.436 17.164 1.00 0.00 H new ATOM 0 HD2 PHE A 8 21.152 12.352 17.273 1.00 0.00 H new ATOM 0 HE1 PHE A 8 25.727 13.842 16.354 1.00 0.00 H new ATOM 0 HE2 PHE A 8 22.813 10.750 16.459 1.00 0.00 H new ATOM 0 HZ PHE A 8 25.101 11.496 15.953 1.00 0.00 H new ATOM 125 N LEU A 9 22.436 17.350 15.428 1.00 0.00 N ATOM 126 CA LEU A 9 23.186 18.528 15.121 1.00 0.00 C ATOM 127 C LEU A 9 22.325 19.639 14.627 1.00 0.00 C ATOM 128 O LEU A 9 22.787 20.766 14.457 1.00 0.00 O ATOM 129 CB LEU A 9 24.378 18.355 14.164 1.00 0.00 C ATOM 130 CG LEU A 9 25.286 17.122 14.299 1.00 0.00 C ATOM 131 CD1 LEU A 9 26.219 17.045 13.080 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.182 17.027 15.547 1.00 0.00 C ATOM 0 H LEU A 9 22.398 16.680 14.660 1.00 0.00 H new ATOM 0 HA LEU A 9 23.616 18.778 16.091 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.984 18.360 13.148 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.009 19.238 14.266 1.00 0.00 H new ATOM 0 HG LEU A 9 24.574 16.301 14.382 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.865 16.172 13.171 1.00 0.00 H new ATOM 0 HD12 LEU A 9 25.624 16.963 12.171 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.831 17.946 13.033 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.765 16.107 15.507 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.856 17.883 15.577 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.560 17.023 16.442 1.00 0.00 H new ATOM 144 N CYS A 10 21.021 19.398 14.403 1.00 0.00 N ATOM 145 CA CYS A 10 20.134 20.297 13.733 1.00 0.00 C ATOM 146 C CYS A 10 19.346 21.124 14.691 1.00 0.00 C ATOM 147 O CYS A 10 18.160 21.395 14.517 1.00 0.00 O ATOM 148 CB CYS A 10 19.205 19.552 12.760 1.00 0.00 C ATOM 149 SG CYS A 10 18.819 20.424 11.215 1.00 0.00 S ATOM 0 H CYS A 10 20.564 18.537 14.703 1.00 0.00 H new ATOM 0 HA CYS A 10 20.757 20.976 13.151 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.663 18.595 12.511 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.270 19.333 13.275 1.00 0.00 H new ATOM 154 N CYS A 11 19.988 21.590 15.777 1.00 0.00 N ATOM 155 CA CYS A 11 19.413 22.505 16.714 1.00 0.00 C ATOM 156 C CYS A 11 19.771 23.919 16.276 1.00 0.00 C ATOM 157 O CYS A 11 20.966 24.181 15.977 1.00 0.00 O ATOM 158 CB CYS A 11 19.917 22.311 18.154 1.00 0.00 C ATOM 159 SG CYS A 11 18.962 21.133 19.153 1.00 0.00 S ATOM 160 OXT CYS A 11 18.879 24.806 16.235 1.00 0.00 O ATOM 0 H CYS A 11 20.943 21.320 16.011 1.00 0.00 H new ATOM 0 HA CYS A 11 18.338 22.324 16.721 1.00 0.00 H new ATOM 0 HB2 CYS A 11 20.954 21.976 18.117 1.00 0.00 H new ATOM 0 HB3 CYS A 11 19.912 23.278 18.657 1.00 0.00 H new