USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 ILE N :NH3+ -119:sc= -0.601 (180deg=-1.59) USER MOD Single : A 4 ASN : amide:sc= -2.68! C(o=-2.7!,f=-2.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -71:sc= 0.524 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.739 6.099 -3.086 1.00 0.00 N ATOM 2 CA ILE A 1 1.458 5.439 -1.826 1.00 0.00 C ATOM 3 C ILE A 1 0.162 4.650 -1.935 1.00 0.00 C ATOM 4 O ILE A 1 -0.826 5.146 -2.472 1.00 0.00 O ATOM 5 CB ILE A 1 1.365 6.483 -0.716 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.313 7.525 -1.084 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.719 7.165 -0.545 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.707 7.639 0.046 1.00 0.00 C ATOM 0 H1 ILE A 1 2.644 5.754 -3.465 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.978 5.891 -3.764 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.797 7.126 -2.935 1.00 0.00 H new ATOM 0 HA ILE A 1 2.263 4.744 -1.587 1.00 0.00 H new ATOM 0 HB ILE A 1 1.083 5.997 0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.788 8.491 -1.259 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.186 7.242 -2.011 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.653 7.911 0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.471 6.421 -0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.002 7.652 -1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.459 8.383 -0.216 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.190 6.674 0.199 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.202 7.941 0.963 1.00 0.00 H new ATOM 22 N CYS A 2 0.202 3.429 -1.419 1.00 0.00 N ATOM 23 CA CYS A 2 -0.964 2.564 -1.454 1.00 0.00 C ATOM 24 C CYS A 2 -1.604 2.565 -0.064 1.00 0.00 C ATOM 25 O CYS A 2 -1.039 3.109 0.883 1.00 0.00 O ATOM 26 CB CYS A 2 -0.605 1.150 -1.916 1.00 0.00 C ATOM 27 SG CYS A 2 -2.027 0.141 -2.472 1.00 0.00 S ATOM 0 H CYS A 2 1.024 3.019 -0.975 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.680 2.943 -2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.114 1.221 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.107 0.631 -1.097 1.00 0.00 H new ATOM 32 N CYS A 3 -2.775 1.949 0.014 1.00 0.00 N ATOM 33 CA CYS A 3 -3.498 1.872 1.271 1.00 0.00 C ATOM 34 C CYS A 3 -4.317 0.580 1.276 1.00 0.00 C ATOM 35 O CYS A 3 -5.544 0.619 1.348 1.00 0.00 O ATOM 36 CB CYS A 3 -4.375 3.105 1.496 1.00 0.00 C ATOM 37 SG CYS A 3 -4.875 3.385 3.234 1.00 0.00 S ATOM 0 H CYS A 3 -3.241 1.499 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.790 1.855 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.838 3.985 1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.273 3.011 0.885 1.00 0.00 H new ATOM 42 N ASN A 4 -3.606 -0.535 1.198 1.00 0.00 N ATOM 43 CA ASN A 4 -4.252 -1.837 1.193 1.00 0.00 C ATOM 44 C ASN A 4 -3.235 -2.908 1.591 1.00 0.00 C ATOM 45 O ASN A 4 -2.028 -2.679 1.523 1.00 0.00 O ATOM 46 CB ASN A 4 -4.782 -2.182 -0.199 1.00 0.00 C ATOM 47 CG ASN A 4 -6.275 -2.512 -0.152 1.00 0.00 C ATOM 48 OD1 ASN A 4 -7.059 -1.866 0.524 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.624 -3.552 -0.903 1.00 0.00 N ATOM 0 H ASN A 4 -2.588 -0.564 1.138 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.083 -1.804 1.898 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.613 -1.343 -0.874 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.231 -3.032 -0.601 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.598 -3.852 -0.937 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.918 -4.050 -1.445 1.00 0.00 H new ATOM 56 N PRO A 5 -3.773 -4.085 2.008 1.00 0.00 N ATOM 57 CA PRO A 5 -2.925 -5.193 2.417 1.00 0.00 C ATOM 58 C PRO A 5 -2.290 -5.874 1.203 1.00 0.00 C ATOM 59 O PRO A 5 -1.142 -6.310 1.262 1.00 0.00 O ATOM 60 CB PRO A 5 -3.838 -6.116 3.206 1.00 0.00 C ATOM 61 CG PRO A 5 -5.257 -5.731 2.819 1.00 0.00 C ATOM 62 CD PRO A 5 -5.197 -4.392 2.102 1.00 0.00 C ATOM 0 HA PRO A 5 -2.080 -4.874 3.027 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.638 -7.161 2.967 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.680 -5.998 4.278 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.696 -6.491 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.889 -5.662 3.704 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.655 -4.451 1.115 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.732 -3.621 2.657 1.00 0.00 H new ATOM 70 N ALA A 6 -3.065 -5.942 0.131 1.00 0.00 N ATOM 71 CA ALA A 6 -2.592 -6.563 -1.095 1.00 0.00 C ATOM 72 C ALA A 6 -1.437 -5.738 -1.667 1.00 0.00 C ATOM 73 O ALA A 6 -0.733 -6.190 -2.569 1.00 0.00 O ATOM 74 CB ALA A 6 -3.755 -6.700 -2.080 1.00 0.00 C ATOM 0 H ALA A 6 -4.017 -5.578 0.085 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.214 -7.566 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.400 -7.166 -2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.536 -7.319 -1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.159 -5.713 -2.306 1.00 0.00 H new ATOM 80 N CYS A 7 -1.277 -4.543 -1.118 1.00 0.00 N ATOM 81 CA CYS A 7 -0.220 -3.651 -1.563 1.00 0.00 C ATOM 82 C CYS A 7 1.111 -4.179 -1.026 1.00 0.00 C ATOM 83 O CYS A 7 2.148 -4.029 -1.670 1.00 0.00 O ATOM 84 CB CYS A 7 -0.478 -2.207 -1.127 1.00 0.00 C ATOM 85 SG CYS A 7 -2.123 -1.548 -1.587 1.00 0.00 S ATOM 0 H CYS A 7 -1.862 -4.172 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.190 -3.633 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.367 -2.144 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.289 -1.568 -1.564 1.00 0.00 H new ATOM 90 N GLY A 8 1.040 -4.787 0.149 1.00 0.00 N ATOM 91 CA GLY A 8 2.226 -5.339 0.780 1.00 0.00 C ATOM 92 C GLY A 8 3.371 -4.324 0.778 1.00 0.00 C ATOM 93 O GLY A 8 3.357 -3.367 1.551 1.00 0.00 O ATOM 0 H GLY A 8 0.178 -4.909 0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.995 -5.630 1.805 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.535 -6.242 0.254 1.00 0.00 H new ATOM 97 N PRO A 9 4.359 -4.573 -0.121 1.00 0.00 N ATOM 98 CA PRO A 9 5.509 -3.692 -0.234 1.00 0.00 C ATOM 99 C PRO A 9 5.136 -2.392 -0.951 1.00 0.00 C ATOM 100 O PRO A 9 6.002 -1.567 -1.238 1.00 0.00 O ATOM 101 CB PRO A 9 6.556 -4.503 -0.980 1.00 0.00 C ATOM 102 CG PRO A 9 5.800 -5.631 -1.663 1.00 0.00 C ATOM 103 CD PRO A 9 4.409 -5.696 -1.052 1.00 0.00 C ATOM 0 HA PRO A 9 5.890 -3.372 0.736 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.081 -3.886 -1.710 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.308 -4.895 -0.295 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.738 -5.454 -2.737 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.322 -6.578 -1.526 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.637 -5.611 -1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.246 -6.643 -0.538 1.00 0.00 H new ATOM 111 N LYS A 10 3.847 -2.253 -1.221 1.00 0.00 N ATOM 112 CA LYS A 10 3.348 -1.068 -1.900 1.00 0.00 C ATOM 113 C LYS A 10 2.469 -0.267 -0.938 1.00 0.00 C ATOM 114 O LYS A 10 2.049 0.845 -1.256 1.00 0.00 O ATOM 115 CB LYS A 10 2.643 -1.454 -3.202 1.00 0.00 C ATOM 116 CG LYS A 10 2.480 -0.239 -4.118 1.00 0.00 C ATOM 117 CD LYS A 10 1.213 -0.357 -4.966 1.00 0.00 C ATOM 118 CE LYS A 10 1.522 -0.145 -6.448 1.00 0.00 C ATOM 119 NZ LYS A 10 1.357 1.280 -6.813 1.00 0.00 N ATOM 0 H LYS A 10 3.132 -2.941 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 10 4.174 -0.419 -2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.216 -2.226 -3.715 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.665 -1.879 -2.978 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.437 0.670 -3.518 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.350 -0.150 -4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.765 -1.340 -4.822 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.480 0.379 -4.635 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.541 -0.466 -6.663 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.859 -0.761 -7.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.571 1.407 -7.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.377 1.575 -6.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.007 1.861 -6.246 1.00 0.00 H new ATOM 133 N TYR A 11 2.216 -0.862 0.219 1.00 0.00 N ATOM 134 CA TYR A 11 1.395 -0.218 1.229 1.00 0.00 C ATOM 135 C TYR A 11 2.131 0.964 1.864 1.00 0.00 C ATOM 136 O TYR A 11 3.162 0.782 2.510 1.00 0.00 O ATOM 137 CB TYR A 11 1.136 -1.278 2.301 1.00 0.00 C ATOM 138 CG TYR A 11 0.164 -0.832 3.395 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.922 -0.043 3.073 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.374 -1.217 4.704 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.837 0.376 4.104 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.541 -0.797 5.733 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.601 -0.021 5.383 1.00 0.00 C ATOM 144 OH TYR A 11 -2.465 0.376 6.355 1.00 0.00 O ATOM 0 H TYR A 11 2.566 -1.784 0.479 1.00 0.00 H new ATOM 0 HA TYR A 11 0.474 0.164 0.788 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.742 -2.175 1.823 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.085 -1.553 2.762 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.086 0.260 2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.224 -1.833 4.956 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.692 0.992 3.866 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.389 -1.092 6.761 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.352 1.335 6.521 1.00 0.00 H new ATOM 154 N SER A 12 1.575 2.148 1.655 1.00 0.00 N ATOM 155 CA SER A 12 2.166 3.359 2.200 1.00 0.00 C ATOM 156 C SER A 12 1.066 4.323 2.646 1.00 0.00 C ATOM 157 O SER A 12 0.978 5.444 2.146 1.00 0.00 O ATOM 158 CB SER A 12 3.080 4.033 1.174 1.00 0.00 C ATOM 159 OG SER A 12 4.385 4.268 1.697 1.00 0.00 O ATOM 0 H SER A 12 0.722 2.295 1.116 1.00 0.00 H new ATOM 0 HA SER A 12 2.772 3.087 3.064 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.153 3.406 0.285 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.639 4.979 0.861 1.00 0.00 H new ATOM 0 HG SER A 12 4.939 4.698 1.012 1.00 0.00 H new ATOM 165 N CYS A 13 0.255 3.853 3.581 1.00 0.00 N ATOM 166 CA CYS A 13 -0.836 4.661 4.100 1.00 0.00 C ATOM 167 C CYS A 13 -1.078 4.262 5.558 1.00 0.00 C ATOM 168 O CYS A 13 -1.204 5.122 6.428 1.00 0.00 O ATOM 169 CB CYS A 13 -2.101 4.516 3.251 1.00 0.00 C ATOM 170 SG CYS A 13 -3.666 4.842 4.143 1.00 0.00 S ATOM 0 H CYS A 13 0.331 2.923 3.993 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.565 5.716 4.053 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.033 5.198 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.135 3.505 2.844 1.00 0.00 H new HETATM 175 N NH2 A 14 -1.135 2.956 5.778 1.00 0.00 N TER 178 NH2 A 14