USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 79 hydrogens (0 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+ 173:sc= -0.497 (180deg=-0.662) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.221 F(o=-3,f=-0.22) USER MOD Single : A 10 HIS : no HD1:sc= -0.978 X(o=-0.98,f=-1.2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 76:sc= 0.898 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.373 -3.785 2.067 1.00 0.00 N ATOM 2 CA GLU A 1 4.881 -4.504 3.272 1.00 0.00 C ATOM 3 C GLU A 1 3.678 -5.370 2.863 1.00 0.00 C ATOM 4 O GLU A 1 3.792 -6.573 2.726 1.00 0.00 O ATOM 5 CB GLU A 1 4.460 -3.475 4.352 1.00 0.00 C ATOM 6 CG GLU A 1 3.952 -4.197 5.618 1.00 0.00 C ATOM 7 CD GLU A 1 3.363 -3.160 6.589 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.158 -2.468 7.203 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.145 -3.117 6.659 1.00 0.00 O ATOM 0 H1 GLU A 1 6.109 -3.105 2.345 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.770 -4.470 1.392 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.584 -3.277 1.620 1.00 0.00 H new ATOM 0 HA GLU A 1 5.666 -5.138 3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.307 -2.837 4.605 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.678 -2.825 3.958 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.195 -4.935 5.352 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.769 -4.737 6.096 1.00 0.00 H new ATOM 18 N CYS A 2 2.564 -4.708 2.684 1.00 0.00 N ATOM 19 CA CYS A 2 1.283 -5.376 2.286 1.00 0.00 C ATOM 20 C CYS A 2 0.211 -4.318 2.207 1.00 0.00 C ATOM 21 O CYS A 2 -0.546 -4.188 1.264 1.00 0.00 O ATOM 22 CB CYS A 2 0.735 -6.382 3.335 1.00 0.00 C ATOM 23 SG CYS A 2 0.119 -5.765 4.938 1.00 0.00 S ATOM 0 H CYS A 2 2.485 -3.698 2.801 1.00 0.00 H new ATOM 0 HA CYS A 2 1.502 -5.899 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.078 -6.934 2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.528 -7.099 3.545 1.00 0.00 H new ATOM 28 N CYS A 3 0.245 -3.600 3.290 1.00 0.00 N ATOM 29 CA CYS A 3 -0.684 -2.497 3.551 1.00 0.00 C ATOM 30 C CYS A 3 0.074 -1.195 3.761 1.00 0.00 C ATOM 31 O CYS A 3 -0.259 -0.206 3.140 1.00 0.00 O ATOM 32 CB CYS A 3 -1.438 -3.041 4.747 1.00 0.00 C ATOM 33 SG CYS A 3 -1.685 -4.846 4.742 1.00 0.00 S ATOM 0 H CYS A 3 0.921 -3.751 4.038 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.366 -2.222 2.746 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.900 -2.765 5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.413 -2.556 4.795 1.00 0.00 H new ATOM 38 N ASN A 4 1.061 -1.238 4.623 1.00 0.00 N ATOM 39 CA ASN A 4 1.888 -0.033 4.921 1.00 0.00 C ATOM 40 C ASN A 4 3.356 -0.234 4.483 1.00 0.00 C ATOM 41 O ASN A 4 4.250 -0.314 5.306 1.00 0.00 O ATOM 42 CB ASN A 4 1.777 0.221 6.433 1.00 0.00 C ATOM 43 CG ASN A 4 2.251 1.643 6.778 1.00 0.00 C ATOM 44 OD1 ASN A 4 1.370 2.528 7.154 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 3.421 1.962 6.707 1.00 0.00 N flip ATOM 0 H ASN A 4 1.331 -2.074 5.141 1.00 0.00 H new ATOM 0 HA ASN A 4 1.527 0.830 4.362 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.744 0.088 6.755 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.377 -0.510 6.975 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.119 1.278 6.414 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.705 2.913 6.940 1.00 0.00 H new ATOM 52 N PRO A 5 3.574 -0.314 3.192 1.00 0.00 N ATOM 53 CA PRO A 5 4.875 0.045 2.569 1.00 0.00 C ATOM 54 C PRO A 5 4.929 1.566 2.510 1.00 0.00 C ATOM 55 O PRO A 5 5.814 2.214 3.034 1.00 0.00 O ATOM 56 CB PRO A 5 4.866 -0.576 1.202 1.00 0.00 C ATOM 57 CG PRO A 5 3.403 -0.937 0.884 1.00 0.00 C ATOM 58 CD PRO A 5 2.590 -0.771 2.167 1.00 0.00 C ATOM 0 HA PRO A 5 5.748 -0.310 3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.263 0.117 0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.497 -1.464 1.177 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.012 -0.290 0.098 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.333 -1.961 0.518 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.790 -0.042 2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.121 -1.710 2.461 1.00 0.00 H new ATOM 66 N ALA A 6 3.920 2.046 1.839 1.00 0.00 N ATOM 67 CA ALA A 6 3.714 3.495 1.620 1.00 0.00 C ATOM 68 C ALA A 6 2.277 3.718 1.135 1.00 0.00 C ATOM 69 O ALA A 6 2.018 4.510 0.249 1.00 0.00 O ATOM 70 CB ALA A 6 4.738 3.992 0.572 1.00 0.00 C ATOM 0 H ALA A 6 3.200 1.460 1.416 1.00 0.00 H new ATOM 0 HA ALA A 6 3.863 4.055 2.543 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.596 5.059 0.402 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.749 3.814 0.938 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.591 3.453 -0.364 1.00 0.00 H new ATOM 76 N CYS A 7 1.379 2.991 1.753 1.00 0.00 N ATOM 77 CA CYS A 7 -0.063 3.075 1.416 1.00 0.00 C ATOM 78 C CYS A 7 -0.943 2.497 2.520 1.00 0.00 C ATOM 79 O CYS A 7 -2.073 2.112 2.301 1.00 0.00 O ATOM 80 CB CYS A 7 -0.286 2.324 0.077 1.00 0.00 C ATOM 81 SG CYS A 7 -1.986 2.027 -0.469 1.00 0.00 S ATOM 0 H CYS A 7 1.599 2.327 2.496 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.349 4.122 1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.222 2.885 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.213 1.358 0.151 1.00 0.00 H new ATOM 86 N GLY A 8 -0.370 2.473 3.689 1.00 0.00 N ATOM 87 CA GLY A 8 -1.080 1.939 4.896 1.00 0.00 C ATOM 88 C GLY A 8 -1.378 3.033 5.915 1.00 0.00 C ATOM 89 O GLY A 8 -2.215 2.863 6.781 1.00 0.00 O ATOM 0 H GLY A 8 0.577 2.806 3.868 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.013 1.467 4.588 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.470 1.166 5.363 1.00 0.00 H new ATOM 93 N ARG A 9 -0.675 4.128 5.777 1.00 0.00 N ATOM 94 CA ARG A 9 -0.856 5.284 6.705 1.00 0.00 C ATOM 95 C ARG A 9 -2.265 5.890 6.579 1.00 0.00 C ATOM 96 O ARG A 9 -2.768 6.463 7.527 1.00 0.00 O ATOM 97 CB ARG A 9 0.222 6.335 6.363 1.00 0.00 C ATOM 98 CG ARG A 9 0.372 7.400 7.485 1.00 0.00 C ATOM 99 CD ARG A 9 0.880 6.751 8.795 1.00 0.00 C ATOM 100 NE ARG A 9 2.135 5.990 8.486 1.00 0.00 N ATOM 101 CZ ARG A 9 2.441 4.862 9.078 1.00 0.00 C ATOM 102 NH1 ARG A 9 1.659 4.338 9.985 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.551 4.275 8.729 1.00 0.00 N ATOM 0 H ARG A 9 0.026 4.271 5.050 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.749 4.949 7.737 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.178 5.836 6.206 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.037 6.829 5.426 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.067 8.176 7.165 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.588 7.885 7.663 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.075 7.516 9.547 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.123 6.084 9.207 1.00 0.00 H new ATOM 0 HE ARG A 9 2.776 6.366 7.787 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.792 4.808 10.244 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.916 3.459 10.434 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.148 4.695 8.017 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.823 3.395 9.168 1.00 0.00 H new ATOM 117 N HIS A 10 -2.851 5.743 5.415 1.00 0.00 N ATOM 118 CA HIS A 10 -4.224 6.288 5.160 1.00 0.00 C ATOM 119 C HIS A 10 -5.031 5.420 4.187 1.00 0.00 C ATOM 120 O HIS A 10 -6.006 4.802 4.568 1.00 0.00 O ATOM 121 CB HIS A 10 -4.103 7.702 4.578 1.00 0.00 C ATOM 122 CG HIS A 10 -3.559 8.669 5.634 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.310 8.945 5.815 1.00 0.00 N ATOM 124 CD2 HIS A 10 -4.218 9.429 6.584 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.188 9.796 6.783 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.350 10.125 7.291 1.00 0.00 N ATOM 0 H HIS A 10 -2.431 5.262 4.620 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.753 6.297 6.113 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.442 7.690 3.711 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.078 8.044 4.230 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.288 9.449 6.726 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.243 10.187 7.130 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.539 10.771 8.057 1.00 0.00 H new ATOM 134 N TYR A 11 -4.583 5.417 2.955 1.00 0.00 N ATOM 135 CA TYR A 11 -5.225 4.638 1.849 1.00 0.00 C ATOM 136 C TYR A 11 -5.592 3.219 2.280 1.00 0.00 C ATOM 137 O TYR A 11 -6.640 2.699 1.951 1.00 0.00 O ATOM 138 CB TYR A 11 -4.247 4.569 0.680 1.00 0.00 C ATOM 139 CG TYR A 11 -4.936 3.973 -0.562 1.00 0.00 C ATOM 140 CD1 TYR A 11 -5.030 2.602 -0.727 1.00 0.00 C ATOM 141 CD2 TYR A 11 -5.471 4.799 -1.533 1.00 0.00 C ATOM 142 CE1 TYR A 11 -5.647 2.069 -1.839 1.00 0.00 C ATOM 143 CE2 TYR A 11 -6.088 4.265 -2.645 1.00 0.00 C ATOM 144 CZ TYR A 11 -6.179 2.897 -2.805 1.00 0.00 C ATOM 145 OH TYR A 11 -6.797 2.364 -3.918 1.00 0.00 O ATOM 0 H TYR A 11 -3.763 5.946 2.659 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.148 5.143 1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.872 5.567 0.452 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.386 3.960 0.954 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.616 1.943 0.022 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.405 5.871 -1.420 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.714 0.997 -1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.503 4.922 -3.396 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.115 3.090 -4.495 1.00 0.00 H new ATOM 155 N SER A 12 -4.663 2.670 3.013 1.00 0.00 N ATOM 156 CA SER A 12 -4.778 1.281 3.561 1.00 0.00 C ATOM 157 C SER A 12 -4.892 0.253 2.419 1.00 0.00 C ATOM 158 O SER A 12 -5.969 -0.182 2.055 1.00 0.00 O ATOM 159 CB SER A 12 -6.020 1.197 4.494 1.00 0.00 C ATOM 160 OG SER A 12 -5.736 2.127 5.531 1.00 0.00 O ATOM 0 H SER A 12 -3.795 3.143 3.266 1.00 0.00 H new ATOM 0 HA SER A 12 -3.880 1.048 4.134 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.936 1.458 3.964 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.156 0.190 4.888 1.00 0.00 H new ATOM 0 HG SER A 12 -5.877 3.039 5.200 1.00 0.00 H new ATOM 166 N CYS A 13 -3.745 -0.094 1.888 1.00 0.00 N ATOM 167 CA CYS A 13 -3.657 -1.083 0.768 1.00 0.00 C ATOM 168 C CYS A 13 -3.922 -2.512 1.263 1.00 0.00 C ATOM 169 O CYS A 13 -4.267 -3.398 0.507 1.00 0.00 O ATOM 170 CB CYS A 13 -2.252 -0.995 0.138 1.00 0.00 C ATOM 171 SG CYS A 13 -1.980 0.157 -1.232 1.00 0.00 S ATOM 0 H CYS A 13 -2.844 0.276 2.192 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.419 -0.844 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.551 -0.736 0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.984 -1.992 -0.211 1.00 0.00 H new