USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -4.44! C(o=-4.4!,f=-9.7!) USER MOD Single : A 10 HIS : no HD1:sc= -0.545 K(o=-0.54,f=-1.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.404 -3.264 7.201 1.00 0.00 N ATOM 2 CA GLU A 1 3.297 -2.843 6.088 1.00 0.00 C ATOM 3 C GLU A 1 3.462 -4.044 5.139 1.00 0.00 C ATOM 4 O GLU A 1 4.326 -4.883 5.313 1.00 0.00 O ATOM 5 CB GLU A 1 4.666 -2.408 6.670 1.00 0.00 C ATOM 6 CG GLU A 1 5.563 -1.853 5.543 1.00 0.00 C ATOM 7 CD GLU A 1 6.916 -1.425 6.137 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.760 -2.300 6.254 1.00 0.00 O ATOM 9 OE2 GLU A 1 7.029 -0.248 6.441 1.00 0.00 O ATOM 0 H1 GLU A 1 2.274 -2.471 7.861 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.481 -3.550 6.816 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.832 -4.066 7.705 1.00 0.00 H new ATOM 0 HA GLU A 1 2.876 -1.999 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.520 -1.648 7.438 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.153 -3.257 7.150 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.713 -2.612 4.775 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.079 -1.003 5.062 1.00 0.00 H new ATOM 18 N CYS A 2 2.601 -4.071 4.156 1.00 0.00 N ATOM 19 CA CYS A 2 2.598 -5.163 3.125 1.00 0.00 C ATOM 20 C CYS A 2 1.811 -4.661 1.936 1.00 0.00 C ATOM 21 O CYS A 2 2.221 -4.652 0.792 1.00 0.00 O ATOM 22 CB CYS A 2 1.859 -6.446 3.604 1.00 0.00 C ATOM 23 SG CYS A 2 0.069 -6.394 3.956 1.00 0.00 S ATOM 0 H CYS A 2 1.879 -3.364 4.018 1.00 0.00 H new ATOM 0 HA CYS A 2 3.637 -5.409 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.018 -7.213 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.358 -6.787 4.511 1.00 0.00 H new ATOM 28 N CYS A 3 0.658 -4.258 2.370 1.00 0.00 N ATOM 29 CA CYS A 3 -0.421 -3.713 1.539 1.00 0.00 C ATOM 30 C CYS A 3 -0.588 -2.234 1.895 1.00 0.00 C ATOM 31 O CYS A 3 -1.189 -1.479 1.155 1.00 0.00 O ATOM 32 CB CYS A 3 -1.553 -4.644 1.909 1.00 0.00 C ATOM 33 SG CYS A 3 -1.037 -6.359 2.249 1.00 0.00 S ATOM 0 H CYS A 3 0.411 -4.293 3.359 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.294 -3.691 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.059 -4.249 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.282 -4.651 1.098 1.00 0.00 H new ATOM 38 N ASN A 4 -0.038 -1.885 3.036 1.00 0.00 N ATOM 39 CA ASN A 4 -0.094 -0.490 3.532 1.00 0.00 C ATOM 40 C ASN A 4 1.330 0.057 3.827 1.00 0.00 C ATOM 41 O ASN A 4 1.565 0.579 4.899 1.00 0.00 O ATOM 42 CB ASN A 4 -0.975 -0.536 4.782 1.00 0.00 C ATOM 43 CG ASN A 4 -1.513 0.848 5.175 1.00 0.00 C ATOM 44 OD1 ASN A 4 -1.414 1.817 4.447 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.099 0.969 6.334 1.00 0.00 N ATOM 0 H ASN A 4 0.456 -2.531 3.651 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.511 0.193 2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.813 -1.211 4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.401 -0.948 5.612 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.471 1.873 6.625 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.185 0.160 6.949 1.00 0.00 H new ATOM 52 N PRO A 5 2.252 -0.067 2.892 1.00 0.00 N ATOM 53 CA PRO A 5 3.595 0.568 2.979 1.00 0.00 C ATOM 54 C PRO A 5 3.559 1.987 2.402 1.00 0.00 C ATOM 55 O PRO A 5 3.638 2.967 3.118 1.00 0.00 O ATOM 56 CB PRO A 5 4.505 -0.351 2.197 1.00 0.00 C ATOM 57 CG PRO A 5 3.589 -1.033 1.161 1.00 0.00 C ATOM 58 CD PRO A 5 2.146 -0.844 1.620 1.00 0.00 C ATOM 0 HA PRO A 5 3.944 0.685 4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.305 0.207 1.710 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.979 -1.085 2.849 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.736 -0.595 0.174 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.828 -2.093 1.079 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.561 -0.306 0.875 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.653 -1.803 1.781 1.00 0.00 H new ATOM 66 N ALA A 6 3.431 2.014 1.099 1.00 0.00 N ATOM 67 CA ALA A 6 3.380 3.273 0.323 1.00 0.00 C ATOM 68 C ALA A 6 1.947 3.708 0.032 1.00 0.00 C ATOM 69 O ALA A 6 1.655 4.347 -0.961 1.00 0.00 O ATOM 70 CB ALA A 6 4.168 3.057 -0.982 1.00 0.00 C ATOM 0 H ALA A 6 3.357 1.173 0.526 1.00 0.00 H new ATOM 0 HA ALA A 6 3.827 4.077 0.908 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.147 3.971 -1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.201 2.802 -0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.715 2.245 -1.551 1.00 0.00 H new ATOM 76 N CYS A 7 1.105 3.323 0.949 1.00 0.00 N ATOM 77 CA CYS A 7 -0.339 3.628 0.887 1.00 0.00 C ATOM 78 C CYS A 7 -0.705 4.501 2.097 1.00 0.00 C ATOM 79 O CYS A 7 -1.745 4.349 2.712 1.00 0.00 O ATOM 80 CB CYS A 7 -1.109 2.305 0.896 1.00 0.00 C ATOM 81 SG CYS A 7 -2.892 2.370 0.600 1.00 0.00 S ATOM 0 H CYS A 7 1.379 2.786 1.772 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.596 4.174 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.667 1.654 0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.946 1.829 1.863 1.00 0.00 H new ATOM 86 N GLY A 8 0.201 5.399 2.393 1.00 0.00 N ATOM 87 CA GLY A 8 0.027 6.346 3.537 1.00 0.00 C ATOM 88 C GLY A 8 0.100 5.646 4.900 1.00 0.00 C ATOM 89 O GLY A 8 -0.143 6.269 5.913 1.00 0.00 O ATOM 0 H GLY A 8 1.073 5.518 1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.797 7.116 3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.935 6.850 3.443 1.00 0.00 H new ATOM 93 N ARG A 9 0.431 4.375 4.878 1.00 0.00 N ATOM 94 CA ARG A 9 0.542 3.555 6.131 1.00 0.00 C ATOM 95 C ARG A 9 -0.767 3.648 6.947 1.00 0.00 C ATOM 96 O ARG A 9 -0.780 3.497 8.152 1.00 0.00 O ATOM 97 CB ARG A 9 1.767 4.084 6.938 1.00 0.00 C ATOM 98 CG ARG A 9 2.174 3.077 8.041 1.00 0.00 C ATOM 99 CD ARG A 9 3.399 3.623 8.799 1.00 0.00 C ATOM 100 NE ARG A 9 3.761 2.653 9.881 1.00 0.00 N ATOM 101 CZ ARG A 9 3.096 2.594 11.010 1.00 0.00 C ATOM 102 NH1 ARG A 9 2.081 3.388 11.230 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.477 1.720 11.899 1.00 0.00 N ATOM 0 H ARG A 9 0.634 3.859 4.022 1.00 0.00 H new ATOM 0 HA ARG A 9 0.693 2.501 5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.607 4.252 6.264 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.523 5.046 7.389 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.345 2.920 8.731 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.407 2.109 7.598 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.237 3.758 8.116 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.175 4.600 9.226 1.00 0.00 H new ATOM 0 HE ARG A 9 4.547 2.020 9.736 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.798 4.063 10.520 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.572 3.332 12.112 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.270 1.109 11.706 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.982 1.648 12.788 1.00 0.00 H new ATOM 117 N HIS A 10 -1.842 3.896 6.237 1.00 0.00 N ATOM 118 CA HIS A 10 -3.190 4.019 6.868 1.00 0.00 C ATOM 119 C HIS A 10 -4.275 3.441 5.957 1.00 0.00 C ATOM 120 O HIS A 10 -4.889 2.442 6.278 1.00 0.00 O ATOM 121 CB HIS A 10 -3.489 5.496 7.133 1.00 0.00 C ATOM 122 CG HIS A 10 -2.558 6.040 8.222 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.334 5.474 9.363 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.782 7.186 8.254 1.00 0.00 C ATOM 125 CE1 HIS A 10 -1.499 6.187 10.049 1.00 0.00 C ATOM 126 NE2 HIS A 10 -1.130 7.262 9.398 1.00 0.00 N ATOM 0 H HIS A 10 -1.839 4.021 5.225 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.188 3.460 7.803 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.361 6.070 6.215 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.528 5.614 7.441 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.720 7.913 7.457 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.149 5.927 11.037 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.486 7.991 9.705 1.00 0.00 H new ATOM 134 N TYR A 11 -4.460 4.108 4.846 1.00 0.00 N ATOM 135 CA TYR A 11 -5.469 3.722 3.816 1.00 0.00 C ATOM 136 C TYR A 11 -5.495 2.217 3.535 1.00 0.00 C ATOM 137 O TYR A 11 -6.540 1.634 3.325 1.00 0.00 O ATOM 138 CB TYR A 11 -5.137 4.482 2.537 1.00 0.00 C ATOM 139 CG TYR A 11 -5.279 5.996 2.768 1.00 0.00 C ATOM 140 CD1 TYR A 11 -6.496 6.623 2.577 1.00 0.00 C ATOM 141 CD2 TYR A 11 -4.195 6.752 3.172 1.00 0.00 C ATOM 142 CE1 TYR A 11 -6.625 7.981 2.786 1.00 0.00 C ATOM 143 CE2 TYR A 11 -4.325 8.109 3.382 1.00 0.00 C ATOM 144 CZ TYR A 11 -5.540 8.732 3.190 1.00 0.00 C ATOM 145 OH TYR A 11 -5.670 10.089 3.399 1.00 0.00 O ATOM 0 H TYR A 11 -3.927 4.943 4.602 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.460 3.977 4.192 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.121 4.249 2.220 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.802 4.165 1.734 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.353 6.046 2.262 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.238 6.276 3.325 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.581 8.459 2.632 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.470 8.687 3.699 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.808 10.461 3.681 1.00 0.00 H new ATOM 155 N SER A 12 -4.311 1.664 3.550 1.00 0.00 N ATOM 156 CA SER A 12 -4.089 0.203 3.302 1.00 0.00 C ATOM 157 C SER A 12 -4.674 -0.238 1.948 1.00 0.00 C ATOM 158 O SER A 12 -5.842 -0.554 1.824 1.00 0.00 O ATOM 159 CB SER A 12 -4.734 -0.601 4.463 1.00 0.00 C ATOM 160 OG SER A 12 -4.376 -1.949 4.197 1.00 0.00 O ATOM 0 H SER A 12 -3.453 2.185 3.731 1.00 0.00 H new ATOM 0 HA SER A 12 -3.017 0.009 3.264 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.357 -0.273 5.432 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.816 -0.473 4.482 1.00 0.00 H new ATOM 0 HG SER A 12 -4.748 -2.530 4.894 1.00 0.00 H new ATOM 166 N CYS A 13 -3.804 -0.239 0.974 1.00 0.00 N ATOM 167 CA CYS A 13 -4.166 -0.630 -0.415 1.00 0.00 C ATOM 168 C CYS A 13 -4.157 -2.157 -0.563 1.00 0.00 C ATOM 169 O CYS A 13 -5.184 -2.805 -0.574 1.00 0.00 O ATOM 170 CB CYS A 13 -3.145 0.049 -1.334 1.00 0.00 C ATOM 171 SG CYS A 13 -3.109 1.860 -1.343 1.00 0.00 S ATOM 0 H CYS A 13 -2.826 0.024 1.091 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.175 -0.311 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.153 -0.307 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.331 -0.290 -2.353 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.012 -2.764 -0.677 1.00 0.00 N TER 179 NH2 A 14