USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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+ -147:sc= 0.318 (180deg=0.0335) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0.00196 K(o=0.002,f=-1.1) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 36:sc= 0.146 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.254 16.732 -10.007 1.00 0.00 N ATOM 2 CA CYS A 1 5.014 17.989 -10.177 1.00 0.00 C ATOM 3 C CYS A 1 5.906 17.941 -11.445 1.00 0.00 C ATOM 4 O CYS A 1 6.631 16.969 -11.686 1.00 0.00 O ATOM 5 CB CYS A 1 5.832 18.302 -8.909 1.00 0.00 C ATOM 6 SG CYS A 1 6.919 16.935 -8.452 1.00 0.00 S ATOM 0 H1 CYS A 1 3.332 16.940 -9.572 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.106 16.287 -10.935 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.788 16.084 -9.394 1.00 0.00 H new ATOM 0 HA CYS A 1 4.303 18.803 -10.321 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.428 19.200 -9.074 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.153 18.517 -8.084 1.00 0.00 H new ATOM 13 N ALA A 2 5.856 19.028 -12.236 1.00 0.00 N ATOM 14 CA ALA A 2 6.648 19.165 -13.490 1.00 0.00 C ATOM 15 C ALA A 2 8.141 19.583 -13.324 1.00 0.00 C ATOM 16 O ALA A 2 8.980 19.093 -14.086 1.00 0.00 O ATOM 17 CB ALA A 2 5.912 20.152 -14.418 1.00 0.00 C ATOM 0 H ALA A 2 5.270 19.838 -12.032 1.00 0.00 H new ATOM 0 HA ALA A 2 6.711 18.163 -13.915 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.474 20.269 -15.344 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.917 19.767 -14.643 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.823 21.119 -13.923 1.00 0.00 H new ATOM 23 N ASN A 3 8.475 20.484 -12.373 1.00 0.00 N ATOM 24 CA ASN A 3 9.846 21.055 -12.229 1.00 0.00 C ATOM 25 C ASN A 3 10.901 20.031 -11.674 1.00 0.00 C ATOM 26 O ASN A 3 10.526 19.178 -10.861 1.00 0.00 O ATOM 27 CB ASN A 3 9.799 22.312 -11.311 1.00 0.00 C ATOM 28 CG ASN A 3 9.070 23.539 -11.897 1.00 0.00 C ATOM 29 OD1 ASN A 3 7.879 23.746 -11.663 1.00 0.00 O ATOM 30 ND2 ASN A 3 9.761 24.369 -12.664 1.00 0.00 N ATOM 0 H ASN A 3 7.811 20.838 -11.684 1.00 0.00 H new ATOM 0 HA ASN A 3 10.175 21.324 -13.233 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.315 22.037 -10.374 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.822 22.601 -11.068 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.307 25.189 -13.067 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.747 24.188 -12.852 1.00 0.00 H new ATOM 37 N PRO A 4 12.216 20.083 -12.054 1.00 0.00 N ATOM 38 CA PRO A 4 13.253 19.132 -11.556 1.00 0.00 C ATOM 39 C PRO A 4 13.614 19.172 -10.037 1.00 0.00 C ATOM 40 O PRO A 4 13.932 18.115 -9.484 1.00 0.00 O ATOM 41 CB PRO A 4 14.456 19.431 -12.474 1.00 0.00 C ATOM 42 CG PRO A 4 14.267 20.875 -12.936 1.00 0.00 C ATOM 43 CD PRO A 4 12.765 21.068 -13.009 1.00 0.00 C ATOM 0 HA PRO A 4 12.876 18.111 -11.608 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.398 19.310 -11.939 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.482 18.747 -13.323 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.722 21.576 -12.236 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.735 21.044 -13.906 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.482 22.085 -12.736 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.391 20.893 -14.018 1.00 0.00 H new ATOM 51 N ALA A 5 13.547 20.344 -9.367 1.00 0.00 N ATOM 52 CA ALA A 5 13.686 20.444 -7.891 1.00 0.00 C ATOM 53 C ALA A 5 12.305 20.201 -7.204 1.00 0.00 C ATOM 54 O ALA A 5 11.581 21.149 -6.880 1.00 0.00 O ATOM 55 CB ALA A 5 14.292 21.823 -7.559 1.00 0.00 C ATOM 0 H ALA A 5 13.396 21.242 -9.827 1.00 0.00 H new ATOM 0 HA ALA A 5 14.356 19.676 -7.504 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.404 21.921 -6.479 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.268 21.916 -8.035 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.633 22.609 -7.928 1.00 0.00 H new ATOM 61 N CYS A 6 11.939 18.914 -7.015 1.00 0.00 N ATOM 62 CA CYS A 6 10.625 18.506 -6.451 1.00 0.00 C ATOM 63 C CYS A 6 10.835 17.427 -5.350 1.00 0.00 C ATOM 64 O CYS A 6 10.647 17.742 -4.170 1.00 0.00 O ATOM 65 CB CYS A 6 9.674 18.089 -7.599 1.00 0.00 C ATOM 66 SG CYS A 6 8.102 17.498 -6.941 1.00 0.00 S ATOM 0 H CYS A 6 12.543 18.126 -7.248 1.00 0.00 H new ATOM 0 HA CYS A 6 10.135 19.341 -5.950 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.501 18.937 -8.261 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.140 17.307 -8.198 1.00 0.00 H new ATOM 71 N GLY A 7 11.217 16.184 -5.710 1.00 0.00 N ATOM 72 CA GLY A 7 11.434 15.104 -4.726 1.00 0.00 C ATOM 73 C GLY A 7 12.046 13.837 -5.373 1.00 0.00 C ATOM 74 O GLY A 7 12.895 13.942 -6.267 1.00 0.00 O ATOM 0 H GLY A 7 11.382 15.904 -6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.095 15.462 -3.936 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.485 14.847 -4.256 1.00 0.00 H new ATOM 78 N ARG A 8 11.641 12.636 -4.907 1.00 0.00 N ATOM 79 CA ARG A 8 12.157 11.344 -5.440 1.00 0.00 C ATOM 80 C ARG A 8 11.238 10.894 -6.609 1.00 0.00 C ATOM 81 O ARG A 8 10.127 10.398 -6.392 1.00 0.00 O ATOM 82 CB ARG A 8 12.233 10.269 -4.321 1.00 0.00 C ATOM 83 CG ARG A 8 13.311 10.521 -3.241 1.00 0.00 C ATOM 84 CD ARG A 8 13.362 9.406 -2.180 1.00 0.00 C ATOM 85 NE ARG A 8 14.407 9.686 -1.166 1.00 0.00 N ATOM 86 CZ ARG A 8 14.682 8.889 -0.115 1.00 0.00 C ATOM 87 NH1 ARG A 8 14.046 7.746 0.140 1.00 0.00 N ATOM 88 NH2 ARG A 8 15.642 9.262 0.712 1.00 0.00 N ATOM 0 H ARG A 8 10.955 12.528 -4.160 1.00 0.00 H new ATOM 0 HA ARG A 8 13.173 11.475 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.260 10.205 -3.833 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.423 9.300 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.286 10.606 -3.720 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.113 11.474 -2.751 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.391 9.318 -1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.564 8.449 -2.662 1.00 0.00 H new ATOM 0 HE ARG A 8 14.955 10.540 -1.271 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.301 7.428 -0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.304 7.189 0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.150 10.131 0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.875 8.681 1.518 1.00 0.00 H new ATOM 102 N HIS A 9 11.710 11.128 -7.847 1.00 0.00 N ATOM 103 CA HIS A 9 10.904 10.920 -9.082 1.00 0.00 C ATOM 104 C HIS A 9 11.780 10.208 -10.153 1.00 0.00 C ATOM 105 O HIS A 9 11.548 9.024 -10.418 1.00 0.00 O ATOM 106 CB HIS A 9 10.258 12.250 -9.581 1.00 0.00 C ATOM 107 CG HIS A 9 9.146 12.823 -8.695 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.867 12.292 -8.591 1.00 0.00 N ATOM 109 CD2 HIS A 9 9.274 13.939 -7.846 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.329 13.143 -7.662 1.00 0.00 C ATOM 111 NE2 HIS A 9 8.093 14.163 -7.159 1.00 0.00 N ATOM 0 H HIS A 9 12.655 11.465 -8.028 1.00 0.00 H new ATOM 0 HA HIS A 9 10.060 10.266 -8.863 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.043 13.000 -9.677 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.852 12.083 -10.579 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.168 14.536 -7.745 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.310 13.011 -7.329 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.859 14.882 -6.474 1.00 0.00 H new ATOM 120 N TYR A 10 12.774 10.900 -10.756 1.00 0.00 N ATOM 121 CA TYR A 10 13.659 10.315 -11.796 1.00 0.00 C ATOM 122 C TYR A 10 14.914 9.663 -11.141 1.00 0.00 C ATOM 123 O TYR A 10 15.639 10.307 -10.374 1.00 0.00 O ATOM 124 CB TYR A 10 14.031 11.432 -12.817 1.00 0.00 C ATOM 125 CG TYR A 10 14.916 10.972 -13.993 1.00 0.00 C ATOM 126 CD1 TYR A 10 14.381 10.192 -15.024 1.00 0.00 C ATOM 127 CD2 TYR A 10 16.284 11.268 -13.997 1.00 0.00 C ATOM 128 CE1 TYR A 10 15.204 9.709 -16.039 1.00 0.00 C ATOM 129 CE2 TYR A 10 17.105 10.786 -15.014 1.00 0.00 C ATOM 130 CZ TYR A 10 16.566 10.004 -16.033 1.00 0.00 C ATOM 131 OH TYR A 10 17.380 9.510 -17.020 1.00 0.00 O ATOM 0 H TYR A 10 12.986 11.874 -10.539 1.00 0.00 H new ATOM 0 HA TYR A 10 13.143 9.518 -12.331 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.111 11.857 -13.219 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.546 12.232 -12.286 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.326 9.963 -15.033 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.705 11.873 -13.208 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.786 9.105 -16.831 1.00 0.00 H new ATOM 0 HE2 TYR A 10 18.160 11.019 -15.012 1.00 0.00 H new ATOM 0 HH TYR A 10 18.300 9.811 -16.867 1.00 0.00 H new ATOM 141 N SER A 11 15.186 8.404 -11.531 1.00 0.00 N ATOM 142 CA SER A 11 16.465 7.715 -11.220 1.00 0.00 C ATOM 143 C SER A 11 17.479 7.942 -12.377 1.00 0.00 C ATOM 144 O SER A 11 17.259 7.559 -13.528 1.00 0.00 O ATOM 145 CB SER A 11 16.213 6.214 -10.941 1.00 0.00 C ATOM 146 OG SER A 11 15.647 5.531 -12.057 1.00 0.00 O ATOM 0 H SER A 11 14.533 7.833 -12.068 1.00 0.00 H new ATOM 0 HA SER A 11 16.900 8.137 -10.314 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.154 5.737 -10.669 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.546 6.116 -10.084 1.00 0.00 H new ATOM 0 HG SER A 11 16.025 5.890 -12.887 1.00 0.00 H new