USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 GLU N :NH3+ -113:sc= -0.848 (180deg=-1.34) USER MOD Single : A 4 ASN :FLIP amide:sc= 0.219 F(o=-2.3,f=0.22) USER MOD Single : A 10 HIS : no HD1:sc= -0.834 K(o=-0.83,f=-2.2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 79:sc= 0.896 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.271 -2.939 3.108 1.00 0.00 N ATOM 2 CA GLU A 1 5.111 -4.184 3.909 1.00 0.00 C ATOM 3 C GLU A 1 4.128 -5.123 3.199 1.00 0.00 C ATOM 4 O GLU A 1 4.450 -6.258 2.905 1.00 0.00 O ATOM 5 CB GLU A 1 4.570 -3.840 5.315 1.00 0.00 C ATOM 6 CG GLU A 1 5.631 -3.032 6.097 1.00 0.00 C ATOM 7 CD GLU A 1 5.061 -2.630 7.471 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.976 -3.517 8.304 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.743 -1.460 7.612 1.00 0.00 O ATOM 0 H1 GLU A 1 6.239 -2.890 2.732 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.593 -2.944 2.319 1.00 0.00 H new ATOM 0 H3 GLU A 1 5.092 -2.112 3.713 1.00 0.00 H new ATOM 0 HA GLU A 1 6.080 -4.674 4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.649 -3.263 5.230 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.324 -4.755 5.855 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.535 -3.628 6.226 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.914 -2.142 5.534 1.00 0.00 H new ATOM 18 N CYS A 2 2.954 -4.603 2.948 1.00 0.00 N ATOM 19 CA CYS A 2 1.871 -5.379 2.260 1.00 0.00 C ATOM 20 C CYS A 2 0.725 -4.434 1.983 1.00 0.00 C ATOM 21 O CYS A 2 0.209 -4.275 0.895 1.00 0.00 O ATOM 22 CB CYS A 2 1.262 -6.506 3.147 1.00 0.00 C ATOM 23 SG CYS A 2 0.346 -6.079 4.666 1.00 0.00 S ATOM 0 H CYS A 2 2.692 -3.649 3.197 1.00 0.00 H new ATOM 0 HA CYS A 2 2.321 -5.821 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.590 -7.087 2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.079 -7.167 3.436 1.00 0.00 H new ATOM 28 N CYS A 3 0.416 -3.850 3.098 1.00 0.00 N ATOM 29 CA CYS A 3 -0.661 -2.872 3.267 1.00 0.00 C ATOM 30 C CYS A 3 -0.027 -1.527 3.600 1.00 0.00 C ATOM 31 O CYS A 3 -0.504 -0.501 3.157 1.00 0.00 O ATOM 32 CB CYS A 3 -1.472 -3.540 4.354 1.00 0.00 C ATOM 33 SG CYS A 3 -1.510 -5.359 4.251 1.00 0.00 S ATOM 0 H CYS A 3 0.918 -4.037 3.966 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.299 -2.637 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.066 -3.251 5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.494 -3.164 4.312 1.00 0.00 H new ATOM 38 N ASN A 4 1.030 -1.593 4.375 1.00 0.00 N ATOM 39 CA ASN A 4 1.782 -0.382 4.798 1.00 0.00 C ATOM 40 C ASN A 4 3.239 -0.414 4.273 1.00 0.00 C ATOM 41 O ASN A 4 4.176 -0.464 5.045 1.00 0.00 O ATOM 42 CB ASN A 4 1.719 -0.359 6.326 1.00 0.00 C ATOM 43 CG ASN A 4 2.225 0.984 6.876 1.00 0.00 C ATOM 44 OD1 ASN A 4 1.374 1.953 7.072 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 3.399 1.164 7.132 1.00 0.00 N flip ATOM 0 H ASN A 4 1.409 -2.467 4.740 1.00 0.00 H new ATOM 0 HA ASN A 4 1.346 0.526 4.382 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.693 -0.528 6.654 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.321 -1.172 6.731 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.074 0.414 6.983 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.709 2.065 7.496 1.00 0.00 H new ATOM 52 N PRO A 5 3.403 -0.388 2.971 1.00 0.00 N ATOM 53 CA PRO A 5 4.680 0.028 2.329 1.00 0.00 C ATOM 54 C PRO A 5 4.728 1.550 2.392 1.00 0.00 C ATOM 55 O PRO A 5 5.631 2.160 2.928 1.00 0.00 O ATOM 56 CB PRO A 5 4.609 -0.492 0.919 1.00 0.00 C ATOM 57 CG PRO A 5 3.119 -0.734 0.617 1.00 0.00 C ATOM 58 CD PRO A 5 2.378 -0.766 1.955 1.00 0.00 C ATOM 0 HA PRO A 5 5.580 -0.357 2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.035 0.226 0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.180 -1.415 0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.724 0.056 -0.021 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.984 -1.674 0.081 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.541 -0.068 1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.969 -1.756 2.156 1.00 0.00 H new ATOM 66 N ALA A 6 3.690 2.073 1.805 1.00 0.00 N ATOM 67 CA ALA A 6 3.459 3.531 1.709 1.00 0.00 C ATOM 68 C ALA A 6 2.002 3.738 1.287 1.00 0.00 C ATOM 69 O ALA A 6 1.677 4.609 0.501 1.00 0.00 O ATOM 70 CB ALA A 6 4.431 4.129 0.666 1.00 0.00 C ATOM 0 H ALA A 6 2.958 1.514 1.367 1.00 0.00 H new ATOM 0 HA ALA A 6 3.638 4.030 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.267 5.204 0.590 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.459 3.940 0.976 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.254 3.665 -0.304 1.00 0.00 H new ATOM 76 N CYS A 7 1.162 2.904 1.848 1.00 0.00 N ATOM 77 CA CYS A 7 -0.289 2.956 1.560 1.00 0.00 C ATOM 78 C CYS A 7 -1.121 2.302 2.652 1.00 0.00 C ATOM 79 O CYS A 7 -2.234 1.877 2.431 1.00 0.00 O ATOM 80 CB CYS A 7 -0.546 2.268 0.192 1.00 0.00 C ATOM 81 SG CYS A 7 -2.264 2.056 -0.342 1.00 0.00 S ATOM 0 H CYS A 7 1.436 2.176 2.507 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.597 4.001 1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.026 2.843 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.081 1.283 0.221 1.00 0.00 H new ATOM 86 N GLY A 8 -0.537 2.248 3.813 1.00 0.00 N ATOM 87 CA GLY A 8 -1.214 1.641 5.005 1.00 0.00 C ATOM 88 C GLY A 8 -1.581 2.783 5.951 1.00 0.00 C ATOM 89 O GLY A 8 -2.629 2.793 6.567 1.00 0.00 O ATOM 0 H GLY A 8 0.401 2.605 3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.105 1.092 4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.554 0.929 5.500 1.00 0.00 H new ATOM 93 N ARG A 9 -0.659 3.707 6.006 1.00 0.00 N ATOM 94 CA ARG A 9 -0.759 4.938 6.849 1.00 0.00 C ATOM 95 C ARG A 9 -2.126 5.635 6.749 1.00 0.00 C ATOM 96 O ARG A 9 -2.639 6.125 7.738 1.00 0.00 O ATOM 97 CB ARG A 9 0.378 5.886 6.400 1.00 0.00 C ATOM 98 CG ARG A 9 0.271 6.146 4.869 1.00 0.00 C ATOM 99 CD ARG A 9 1.504 6.902 4.367 1.00 0.00 C ATOM 100 NE ARG A 9 1.357 7.048 2.885 1.00 0.00 N ATOM 101 CZ ARG A 9 2.385 7.248 2.099 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.595 7.329 2.585 1.00 0.00 N ATOM 103 NH2 ARG A 9 2.159 7.363 0.819 1.00 0.00 N ATOM 0 H ARG A 9 0.207 3.654 5.470 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.660 4.661 7.898 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.315 6.828 6.944 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.347 5.446 6.637 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.177 5.198 4.339 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.629 6.722 4.654 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.578 7.879 4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.416 6.357 4.612 1.00 0.00 H new ATOM 0 HE ARG A 9 0.425 6.990 2.474 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.749 7.236 3.589 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.386 7.485 1.960 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.206 7.296 0.461 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.935 7.519 0.176 1.00 0.00 H new ATOM 117 N HIS A 10 -2.667 5.652 5.556 1.00 0.00 N ATOM 118 CA HIS A 10 -3.994 6.300 5.309 1.00 0.00 C ATOM 119 C HIS A 10 -4.743 5.602 4.175 1.00 0.00 C ATOM 120 O HIS A 10 -5.848 5.127 4.348 1.00 0.00 O ATOM 121 CB HIS A 10 -3.787 7.763 4.923 1.00 0.00 C ATOM 122 CG HIS A 10 -3.179 8.540 6.094 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.912 8.666 6.316 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.779 9.242 7.124 1.00 0.00 C ATOM 125 CE1 HIS A 10 -1.725 9.377 7.381 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.859 9.757 7.916 1.00 0.00 N ATOM 0 H HIS A 10 -2.238 5.237 4.729 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.580 6.225 6.225 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.131 7.828 4.055 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.740 8.209 4.637 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.845 9.352 7.260 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.753 9.627 7.780 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.998 10.322 8.754 1.00 0.00 H new ATOM 134 N TYR A 11 -4.085 5.580 3.043 1.00 0.00 N ATOM 135 CA TYR A 11 -4.613 4.955 1.795 1.00 0.00 C ATOM 136 C TYR A 11 -5.241 3.582 2.057 1.00 0.00 C ATOM 137 O TYR A 11 -6.227 3.202 1.456 1.00 0.00 O ATOM 138 CB TYR A 11 -3.454 4.813 0.827 1.00 0.00 C ATOM 139 CG TYR A 11 -2.866 6.189 0.473 1.00 0.00 C ATOM 140 CD1 TYR A 11 -3.379 6.924 -0.579 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.814 6.712 1.204 1.00 0.00 C ATOM 142 CE1 TYR A 11 -2.850 8.157 -0.894 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.286 7.945 0.887 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.801 8.675 -0.164 1.00 0.00 C ATOM 145 OH TYR A 11 -1.271 9.911 -0.479 1.00 0.00 O ATOM 0 H TYR A 11 -3.158 5.991 2.932 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.399 5.589 1.385 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.680 4.185 1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.792 4.312 -0.081 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.200 6.529 -1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.403 6.150 2.030 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.260 8.722 -1.718 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.464 8.342 1.465 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.539 10.120 0.139 1.00 0.00 H new ATOM 155 N SER A 12 -4.603 2.905 2.973 1.00 0.00 N ATOM 156 CA SER A 12 -5.010 1.533 3.417 1.00 0.00 C ATOM 157 C SER A 12 -5.179 0.549 2.239 1.00 0.00 C ATOM 158 O SER A 12 -6.268 0.336 1.741 1.00 0.00 O ATOM 159 CB SER A 12 -6.333 1.651 4.216 1.00 0.00 C ATOM 160 OG SER A 12 -5.991 2.455 5.339 1.00 0.00 O ATOM 0 H SER A 12 -3.778 3.262 3.455 1.00 0.00 H new ATOM 0 HA SER A 12 -4.215 1.125 4.042 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.119 2.114 3.619 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.701 0.672 4.524 1.00 0.00 H new ATOM 0 HG SER A 12 -5.955 3.396 5.069 1.00 0.00 H new ATOM 166 N CYS A 13 -4.070 -0.021 1.833 1.00 0.00 N ATOM 167 CA CYS A 13 -4.049 -1.004 0.705 1.00 0.00 C ATOM 168 C CYS A 13 -4.369 -2.413 1.217 1.00 0.00 C ATOM 169 O CYS A 13 -4.912 -3.243 0.515 1.00 0.00 O ATOM 170 CB CYS A 13 -2.652 -0.981 0.052 1.00 0.00 C ATOM 171 SG CYS A 13 -2.324 0.248 -1.238 1.00 0.00 S ATOM 0 H CYS A 13 -3.156 0.159 2.248 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.805 -0.730 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.918 -0.835 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.469 -1.967 -0.375 1.00 0.00 H new HETATM 176 N NH2 A 14 -4.044 -2.720 2.441 1.00 0.00 N TER 179 NH2 A 14