USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 66 hydrogens (2 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+ 146:sc= 0.236 (180deg=0.0363) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.016 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.278 0.395 -0.156 1.00 0.00 N ATOM 2 CA CYS A 1 2.751 -0.398 0.945 1.00 0.00 C ATOM 3 C CYS A 1 3.008 -1.867 0.668 1.00 0.00 C ATOM 4 O CYS A 1 3.100 -2.265 -0.485 1.00 0.00 O ATOM 5 CB CYS A 1 1.252 -0.152 1.079 1.00 0.00 C ATOM 6 SG CYS A 1 0.786 1.590 1.383 1.00 0.00 S ATOM 0 H1 CYS A 1 2.673 1.228 -0.305 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.244 0.705 0.071 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.294 -0.181 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 1 3.244 -0.112 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.759 -0.492 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.869 -0.764 1.896 1.00 0.00 H new ATOM 13 N TYR A 2 3.134 -2.669 1.710 1.00 0.00 N ATOM 14 CA TYR A 2 3.345 -4.107 1.558 1.00 0.00 C ATOM 15 C TYR A 2 1.997 -4.803 1.493 1.00 0.00 C ATOM 16 O TYR A 2 1.825 -5.833 0.829 1.00 0.00 O ATOM 17 CB TYR A 2 4.182 -4.654 2.731 1.00 0.00 C ATOM 18 CG TYR A 2 4.322 -6.163 2.756 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.150 -6.825 1.866 1.00 0.00 C ATOM 20 CD2 TYR A 2 3.616 -6.923 3.678 1.00 0.00 C ATOM 21 CE1 TYR A 2 5.265 -8.198 1.888 1.00 0.00 C ATOM 22 CE2 TYR A 2 3.729 -8.292 3.706 1.00 0.00 C ATOM 23 CZ TYR A 2 4.552 -8.924 2.811 1.00 0.00 C ATOM 24 OH TYR A 2 4.662 -10.295 2.833 1.00 0.00 O ATOM 0 H TYR A 2 3.094 -2.351 2.678 1.00 0.00 H new ATOM 0 HA TYR A 2 3.894 -4.299 0.636 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.177 -4.211 2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.728 -4.329 3.667 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.715 -6.256 1.143 1.00 0.00 H new ATOM 0 HD2 TYR A 2 2.966 -6.430 4.386 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.912 -8.700 1.184 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.172 -8.868 4.430 1.00 0.00 H new ATOM 0 HH TYR A 2 4.095 -10.657 3.545 1.00 0.00 H new ATOM 34 N ILE A 3 1.052 -4.251 2.177 1.00 0.00 N ATOM 35 CA ILE A 3 -0.274 -4.750 2.147 1.00 0.00 C ATOM 36 C ILE A 3 -0.987 -3.976 1.069 1.00 0.00 C ATOM 37 O ILE A 3 -0.888 -2.752 1.020 1.00 0.00 O ATOM 38 CB ILE A 3 -0.986 -4.550 3.508 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.114 -5.107 4.647 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.354 -5.237 3.504 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.685 -4.898 6.032 1.00 0.00 C ATOM 0 H ILE A 3 1.183 -3.435 2.776 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.277 -5.822 1.949 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.137 -3.482 3.668 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.034 -6.175 4.486 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.869 -4.638 4.598 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.840 -5.086 4.468 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.973 -4.810 2.715 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.224 -6.305 3.326 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.006 -5.321 6.773 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.806 -3.831 6.218 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.654 -5.391 6.104 1.00 0.00 H new ATOM 53 N GLN A 4 -1.672 -4.673 0.202 1.00 0.00 N ATOM 54 CA GLN A 4 -2.358 -4.043 -0.924 1.00 0.00 C ATOM 55 C GLN A 4 -3.587 -3.284 -0.456 1.00 0.00 C ATOM 56 O GLN A 4 -4.129 -2.417 -1.146 1.00 0.00 O ATOM 57 CB GLN A 4 -2.657 -5.053 -2.024 1.00 0.00 C ATOM 58 CG GLN A 4 -1.388 -5.688 -2.588 1.00 0.00 C ATOM 59 CD GLN A 4 -1.645 -6.744 -3.638 1.00 0.00 C ATOM 60 OE1 GLN A 4 -2.668 -7.431 -3.625 1.00 0.00 O ATOM 61 NE2 GLN A 4 -0.730 -6.888 -4.552 1.00 0.00 N ATOM 0 H GLN A 4 -1.778 -5.687 0.244 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.691 -3.304 -1.367 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.307 -5.834 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.202 -4.560 -2.829 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.763 -4.906 -3.019 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.822 -6.134 -1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.105 -6.303 -4.534 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.848 -7.586 -5.286 1.00 0.00 H new ATOM 70 N GLY A 5 -3.984 -3.593 0.735 1.00 0.00 N ATOM 71 CA GLY A 5 -5.015 -2.858 1.419 1.00 0.00 C ATOM 72 C GLY A 5 -4.395 -1.651 2.095 1.00 0.00 C ATOM 73 O GLY A 5 -4.396 -1.526 3.316 1.00 0.00 O ATOM 0 H GLY A 5 -3.602 -4.371 1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.783 -2.541 0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.504 -3.494 2.158 1.00 0.00 H new ATOM 77 N CYS A 6 -3.804 -0.818 1.290 1.00 0.00 N ATOM 78 CA CYS A 6 -3.136 0.382 1.721 1.00 0.00 C ATOM 79 C CYS A 6 -3.102 1.330 0.541 1.00 0.00 C ATOM 80 O CYS A 6 -2.262 1.196 -0.363 1.00 0.00 O ATOM 81 CB CYS A 6 -1.710 0.048 2.206 1.00 0.00 C ATOM 82 SG CYS A 6 -0.695 1.464 2.775 1.00 0.00 S ATOM 0 H CYS A 6 -3.771 -0.957 0.280 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.663 0.845 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.786 -0.669 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.180 -0.449 1.394 1.00 0.00 H new ATOM 87 N THR A 7 -4.057 2.213 0.492 1.00 0.00 N ATOM 88 CA THR A 7 -4.188 3.120 -0.606 1.00 0.00 C ATOM 89 C THR A 7 -3.435 4.423 -0.317 1.00 0.00 C ATOM 90 O THR A 7 -2.962 4.659 0.809 1.00 0.00 O ATOM 91 CB THR A 7 -5.699 3.402 -0.923 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.848 4.137 -2.154 1.00 0.00 O ATOM 93 CG2 THR A 7 -6.374 4.174 0.209 1.00 0.00 C ATOM 0 H THR A 7 -4.768 2.323 1.215 1.00 0.00 H new ATOM 0 HA THR A 7 -3.744 2.657 -1.488 1.00 0.00 H new ATOM 0 HB THR A 7 -6.184 2.431 -1.026 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.799 4.297 -2.327 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.419 4.352 -0.044 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.318 3.593 1.130 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.868 5.129 0.351 1.00 0.00 H new ATOM 101 N LEU A 8 -3.336 5.242 -1.318 1.00 0.00 N ATOM 102 CA LEU A 8 -2.675 6.506 -1.252 1.00 0.00 C ATOM 103 C LEU A 8 -3.365 7.403 -2.257 1.00 0.00 C ATOM 104 O LEU A 8 -3.943 6.901 -3.226 1.00 0.00 O ATOM 105 CB LEU A 8 -1.176 6.335 -1.596 1.00 0.00 C ATOM 106 CG LEU A 8 -0.281 7.581 -1.491 1.00 0.00 C ATOM 107 CD1 LEU A 8 -0.264 8.125 -0.069 1.00 0.00 C ATOM 108 CD2 LEU A 8 1.135 7.253 -1.949 1.00 0.00 C ATOM 0 H LEU A 8 -3.729 5.040 -2.237 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.728 6.938 -0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.765 5.568 -0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.105 5.954 -2.615 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.694 8.351 -2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.377 9.006 -0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.277 8.397 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.120 7.362 0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.758 8.144 -1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.547 6.464 -1.320 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.113 6.916 -2.985 1.00 0.00 H new ATOM 120 N SER A 9 -3.377 8.679 -2.013 1.00 0.00 N ATOM 121 CA SER A 9 -3.997 9.619 -2.915 1.00 0.00 C ATOM 122 C SER A 9 -3.162 9.763 -4.192 1.00 0.00 C ATOM 123 O SER A 9 -2.112 10.431 -4.199 1.00 0.00 O ATOM 124 CB SER A 9 -4.149 10.955 -2.206 1.00 0.00 C ATOM 125 OG SER A 9 -4.825 10.773 -0.959 1.00 0.00 O ATOM 0 H SER A 9 -2.959 9.104 -1.185 1.00 0.00 H new ATOM 0 HA SER A 9 -4.983 9.257 -3.206 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.168 11.399 -2.036 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.708 11.648 -2.835 1.00 0.00 H new ATOM 0 HG SER A 9 -4.917 11.638 -0.508 1.00 0.00 H new HETATM 131 N NH2 A 10 -3.579 9.092 -5.242 1.00 0.00 N TER 134 NH2 A 10