USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 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+ -94:sc= 0.0478 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.37 K(o=0.37,f=-0.33) USER MOD Single : A 10 HIS : no HD1:sc= -2.61! C(o=-2.6!,f=-7.4!) USER MOD Single : A 11 TYR OH : rot 137:sc= 1.27 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.669 3.598 4.606 1.00 0.00 N ATOM 2 CA GLU A 1 -5.380 2.921 4.917 1.00 0.00 C ATOM 3 C GLU A 1 -5.215 1.673 4.060 1.00 0.00 C ATOM 4 O GLU A 1 -6.170 1.094 3.580 1.00 0.00 O ATOM 5 CB GLU A 1 -5.349 2.544 6.417 1.00 0.00 C ATOM 6 CG GLU A 1 -4.080 1.730 6.839 1.00 0.00 C ATOM 7 CD GLU A 1 -4.252 0.190 6.774 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.151 -0.298 6.107 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.433 -0.435 7.425 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.510 4.336 3.891 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.348 2.901 4.239 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.051 4.031 5.471 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.557 3.600 4.696 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.398 3.456 7.012 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.239 1.960 6.654 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.249 2.017 6.195 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.806 2.010 7.856 1.00 0.00 H new ATOM 18 N CYS A 2 -3.969 1.316 3.913 1.00 0.00 N ATOM 19 CA CYS A 2 -3.573 0.122 3.116 1.00 0.00 C ATOM 20 C CYS A 2 -2.513 -0.644 3.928 1.00 0.00 C ATOM 21 O CYS A 2 -1.942 -0.104 4.859 1.00 0.00 O ATOM 22 CB CYS A 2 -3.021 0.633 1.812 1.00 0.00 C ATOM 23 SG CYS A 2 -3.132 -0.395 0.330 1.00 0.00 S ATOM 0 H CYS A 2 -3.184 1.820 4.326 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.402 -0.554 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.522 1.576 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.967 0.862 1.972 1.00 0.00 H new ATOM 28 N CYS A 3 -2.280 -1.876 3.552 1.00 0.00 N ATOM 29 CA CYS A 3 -1.271 -2.711 4.280 1.00 0.00 C ATOM 30 C CYS A 3 -0.782 -3.909 3.444 1.00 0.00 C ATOM 31 O CYS A 3 -0.935 -5.056 3.821 1.00 0.00 O ATOM 32 CB CYS A 3 -1.922 -3.190 5.593 1.00 0.00 C ATOM 33 SG CYS A 3 -0.821 -3.926 6.824 1.00 0.00 S ATOM 0 H CYS A 3 -2.744 -2.342 2.772 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.386 -2.107 4.481 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.426 -2.340 6.053 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.691 -3.921 5.344 1.00 0.00 H new ATOM 38 N ASN A 4 -0.201 -3.588 2.317 1.00 0.00 N ATOM 39 CA ASN A 4 0.337 -4.630 1.378 1.00 0.00 C ATOM 40 C ASN A 4 1.695 -4.183 0.792 1.00 0.00 C ATOM 41 O ASN A 4 2.078 -3.038 0.945 1.00 0.00 O ATOM 42 CB ASN A 4 -0.688 -4.847 0.241 1.00 0.00 C ATOM 43 CG ASN A 4 -2.020 -5.323 0.836 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.111 -6.392 1.407 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.075 -4.564 0.727 1.00 0.00 N ATOM 0 H ASN A 4 -0.072 -2.628 1.998 1.00 0.00 H new ATOM 0 HA ASN A 4 0.494 -5.563 1.920 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.835 -3.919 -0.312 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.310 -5.584 -0.468 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.966 -4.869 1.119 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.009 -3.665 0.250 1.00 0.00 H new ATOM 52 N PRO A 5 2.398 -5.083 0.139 1.00 0.00 N ATOM 53 CA PRO A 5 3.554 -4.720 -0.735 1.00 0.00 C ATOM 54 C PRO A 5 2.997 -3.924 -1.922 1.00 0.00 C ATOM 55 O PRO A 5 3.661 -3.077 -2.488 1.00 0.00 O ATOM 56 CB PRO A 5 4.200 -6.043 -1.153 1.00 0.00 C ATOM 57 CG PRO A 5 3.398 -7.176 -0.483 1.00 0.00 C ATOM 58 CD PRO A 5 2.155 -6.554 0.172 1.00 0.00 C ATOM 0 HA PRO A 5 4.307 -4.100 -0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.186 -6.152 -2.237 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.244 -6.076 -0.843 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.106 -7.924 -1.220 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.008 -7.685 0.263 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.248 -6.817 -0.373 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.027 -6.910 1.194 1.00 0.00 H new ATOM 66 N ALA A 6 1.768 -4.248 -2.241 1.00 0.00 N ATOM 67 CA ALA A 6 1.046 -3.583 -3.368 1.00 0.00 C ATOM 68 C ALA A 6 0.730 -2.141 -2.947 1.00 0.00 C ATOM 69 O ALA A 6 0.635 -1.251 -3.770 1.00 0.00 O ATOM 70 CB ALA A 6 -0.249 -4.351 -3.650 1.00 0.00 C ATOM 0 H ALA A 6 1.224 -4.962 -1.756 1.00 0.00 H new ATOM 0 HA ALA A 6 1.655 -3.576 -4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.784 -3.874 -4.471 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.010 -5.379 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.876 -4.347 -2.758 1.00 0.00 H new ATOM 76 N CYS A 7 0.581 -1.971 -1.655 1.00 0.00 N ATOM 77 CA CYS A 7 0.275 -0.640 -1.067 1.00 0.00 C ATOM 78 C CYS A 7 1.516 0.256 -1.055 1.00 0.00 C ATOM 79 O CYS A 7 1.440 1.354 -0.546 1.00 0.00 O ATOM 80 CB CYS A 7 -0.203 -0.829 0.350 1.00 0.00 C ATOM 81 SG CYS A 7 -1.707 -1.779 0.658 1.00 0.00 S ATOM 0 H CYS A 7 0.662 -2.723 -0.971 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.494 -0.162 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.604 -1.305 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.347 0.161 0.781 1.00 0.00 H new ATOM 86 N GLY A 8 2.609 -0.225 -1.601 1.00 0.00 N ATOM 87 CA GLY A 8 3.887 0.565 -1.648 1.00 0.00 C ATOM 88 C GLY A 8 3.677 2.075 -1.876 1.00 0.00 C ATOM 89 O GLY A 8 4.422 2.894 -1.372 1.00 0.00 O ATOM 0 H GLY A 8 2.672 -1.151 -2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.427 0.420 -0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.518 0.171 -2.445 1.00 0.00 H new ATOM 93 N ARG A 9 2.657 2.382 -2.637 1.00 0.00 N ATOM 94 CA ARG A 9 2.296 3.788 -2.968 1.00 0.00 C ATOM 95 C ARG A 9 1.500 4.487 -1.847 1.00 0.00 C ATOM 96 O ARG A 9 1.771 5.626 -1.522 1.00 0.00 O ATOM 97 CB ARG A 9 1.469 3.758 -4.254 1.00 0.00 C ATOM 98 CG ARG A 9 2.240 3.131 -5.422 1.00 0.00 C ATOM 99 CD ARG A 9 3.378 4.054 -5.835 1.00 0.00 C ATOM 100 NE ARG A 9 4.084 3.444 -7.003 1.00 0.00 N ATOM 101 CZ ARG A 9 5.140 4.009 -7.536 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.607 5.131 -7.056 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.703 3.419 -8.553 1.00 0.00 N ATOM 0 H ARG A 9 2.039 1.687 -3.056 1.00 0.00 H new ATOM 0 HA ARG A 9 3.214 4.363 -3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.552 3.194 -4.082 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.174 4.773 -4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.635 2.158 -5.130 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.570 2.963 -6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.991 5.038 -6.098 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.071 4.196 -5.005 1.00 0.00 H new ATOM 0 HE ARG A 9 3.736 2.568 -7.394 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.149 5.575 -6.260 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.429 5.563 -7.477 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.320 2.544 -8.911 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.526 3.832 -8.991 1.00 0.00 H new ATOM 117 N HIS A 10 0.544 3.775 -1.301 1.00 0.00 N ATOM 118 CA HIS A 10 -0.326 4.317 -0.203 1.00 0.00 C ATOM 119 C HIS A 10 -0.413 3.416 1.048 1.00 0.00 C ATOM 120 O HIS A 10 -1.460 3.247 1.641 1.00 0.00 O ATOM 121 CB HIS A 10 -1.729 4.550 -0.815 1.00 0.00 C ATOM 122 CG HIS A 10 -2.301 3.245 -1.392 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.705 2.482 -2.249 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.510 2.614 -1.157 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.459 1.468 -2.528 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.591 1.511 -1.872 1.00 0.00 N ATOM 0 H HIS A 10 0.323 2.818 -1.576 1.00 0.00 H new ATOM 0 HA HIS A 10 0.120 5.241 0.165 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.402 4.941 -0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.667 5.303 -1.601 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.275 2.974 -0.485 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.188 0.682 -3.218 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.361 0.842 -1.907 1.00 0.00 H new ATOM 134 N TYR A 11 0.718 2.872 1.404 1.00 0.00 N ATOM 135 CA TYR A 11 0.836 1.969 2.596 1.00 0.00 C ATOM 136 C TYR A 11 0.781 2.796 3.872 1.00 0.00 C ATOM 137 O TYR A 11 1.111 3.966 3.875 1.00 0.00 O ATOM 138 CB TYR A 11 2.163 1.225 2.501 1.00 0.00 C ATOM 139 CG TYR A 11 2.497 0.340 3.712 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.165 0.870 4.800 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.155 -0.997 3.723 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.488 0.077 5.879 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.479 -1.790 4.801 1.00 0.00 C ATOM 144 CZ TYR A 11 3.147 -1.260 5.887 1.00 0.00 C ATOM 145 OH TYR A 11 3.473 -2.058 6.965 1.00 0.00 O ATOM 0 H TYR A 11 1.595 3.018 0.905 1.00 0.00 H new ATOM 0 HA TYR A 11 0.014 1.254 2.616 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.150 0.602 1.607 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.963 1.954 2.370 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.436 1.915 4.804 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.630 -1.424 2.881 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.010 0.504 6.722 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.208 -2.836 4.797 1.00 0.00 H new ATOM 0 HH TYR A 11 2.713 -2.637 7.185 1.00 0.00 H new ATOM 155 N SER A 12 0.362 2.132 4.915 1.00 0.00 N ATOM 156 CA SER A 12 0.246 2.798 6.250 1.00 0.00 C ATOM 157 C SER A 12 -0.106 1.769 7.334 1.00 0.00 C ATOM 158 O SER A 12 -1.201 1.763 7.866 1.00 0.00 O ATOM 159 CB SER A 12 -0.849 3.892 6.152 1.00 0.00 C ATOM 160 OG SER A 12 -0.835 4.538 7.418 1.00 0.00 O ATOM 0 H SER A 12 0.092 1.148 4.902 1.00 0.00 H new ATOM 0 HA SER A 12 1.197 3.253 6.527 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.634 4.595 5.347 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.826 3.456 5.942 1.00 0.00 H new ATOM 0 HG SER A 12 -1.508 5.250 7.429 1.00 0.00 H new ATOM 166 N CYS A 13 0.842 0.915 7.633 1.00 0.00 N ATOM 167 CA CYS A 13 0.605 -0.127 8.679 1.00 0.00 C ATOM 168 C CYS A 13 1.940 -0.675 9.205 1.00 0.00 C ATOM 169 O CYS A 13 2.029 -1.771 9.722 1.00 0.00 O ATOM 170 CB CYS A 13 -0.235 -1.249 8.054 1.00 0.00 C ATOM 171 SG CYS A 13 0.557 -2.460 6.973 1.00 0.00 S ATOM 0 H CYS A 13 1.765 0.894 7.200 1.00 0.00 H new ATOM 0 HA CYS A 13 0.073 0.306 9.526 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.704 -1.798 8.870 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.036 -0.778 7.484 1.00 0.00 H new HETATM 176 N NH2 A 14 3.010 0.063 9.093 1.00 0.00 N TER 179 NH2 A 14