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+ 143:sc= 0.0547 (180deg=-0.215) USER MOD Single : A 4 ASN : amide:sc= 0.283 K(o=0.28,f=-0.28) USER MOD Single : A 10 HIS : no HD1:sc= -2.55 K(o=-2.5,f=-7.1!) USER MOD Single : A 11 TYR OH : rot 120:sc= 1.32 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.779 2.849 5.667 1.00 0.00 N ATOM 2 CA GLU A 1 -5.337 2.677 5.328 1.00 0.00 C ATOM 3 C GLU A 1 -5.141 1.447 4.433 1.00 0.00 C ATOM 4 O GLU A 1 -6.062 0.685 4.211 1.00 0.00 O ATOM 5 CB GLU A 1 -4.500 2.495 6.616 1.00 0.00 C ATOM 6 CG GLU A 1 -4.938 1.220 7.384 1.00 0.00 C ATOM 7 CD GLU A 1 -4.065 1.042 8.641 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.169 1.894 9.508 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.338 0.062 8.665 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.867 3.188 6.646 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.207 3.542 5.020 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.269 1.937 5.571 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.006 3.570 4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.443 2.426 6.361 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.617 3.369 7.257 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.988 1.298 7.667 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.846 0.346 6.739 1.00 0.00 H new ATOM 18 N CYS A 2 -3.931 1.303 3.954 1.00 0.00 N ATOM 19 CA CYS A 2 -3.576 0.152 3.070 1.00 0.00 C ATOM 20 C CYS A 2 -2.517 -0.643 3.846 1.00 0.00 C ATOM 21 O CYS A 2 -1.905 -0.119 4.760 1.00 0.00 O ATOM 22 CB CYS A 2 -3.022 0.706 1.769 1.00 0.00 C ATOM 23 SG CYS A 2 -3.076 -0.315 0.278 1.00 0.00 S ATOM 0 H CYS A 2 -3.162 1.946 4.142 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.423 -0.488 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.557 1.630 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.980 0.974 1.945 1.00 0.00 H new ATOM 28 N CYS A 3 -2.320 -1.881 3.466 1.00 0.00 N ATOM 29 CA CYS A 3 -1.309 -2.721 4.181 1.00 0.00 C ATOM 30 C CYS A 3 -0.855 -3.935 3.353 1.00 0.00 C ATOM 31 O CYS A 3 -1.031 -5.078 3.735 1.00 0.00 O ATOM 32 CB CYS A 3 -1.946 -3.163 5.517 1.00 0.00 C ATOM 33 SG CYS A 3 -0.825 -3.810 6.778 1.00 0.00 S ATOM 0 H CYS A 3 -2.810 -2.343 2.700 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.406 -2.135 4.353 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.477 -2.310 5.939 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.692 -3.927 5.301 1.00 0.00 H new ATOM 38 N ASN A 4 -0.278 -3.624 2.223 1.00 0.00 N ATOM 39 CA ASN A 4 0.236 -4.670 1.276 1.00 0.00 C ATOM 40 C ASN A 4 1.614 -4.249 0.719 1.00 0.00 C ATOM 41 O ASN A 4 2.026 -3.120 0.904 1.00 0.00 O ATOM 42 CB ASN A 4 -0.782 -4.828 0.125 1.00 0.00 C ATOM 43 CG ASN A 4 -2.139 -5.256 0.700 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.283 -6.327 1.255 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.160 -4.452 0.590 1.00 0.00 N ATOM 0 H ASN A 4 -0.136 -2.665 1.905 1.00 0.00 H new ATOM 0 HA ASN A 4 0.356 -5.620 1.797 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.884 -3.888 -0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.427 -5.570 -0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.067 -4.725 0.968 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.051 -3.550 0.126 1.00 0.00 H new ATOM 52 N PRO A 5 2.300 -5.157 0.055 1.00 0.00 N ATOM 53 CA PRO A 5 3.477 -4.808 -0.794 1.00 0.00 C ATOM 54 C PRO A 5 2.958 -3.965 -1.967 1.00 0.00 C ATOM 55 O PRO A 5 3.656 -3.130 -2.508 1.00 0.00 O ATOM 56 CB PRO A 5 4.086 -6.140 -1.239 1.00 0.00 C ATOM 57 CG PRO A 5 3.244 -7.263 -0.602 1.00 0.00 C ATOM 58 CD PRO A 5 2.012 -6.619 0.053 1.00 0.00 C ATOM 0 HA PRO A 5 4.243 -4.225 -0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.078 -6.223 -2.326 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.126 -6.212 -0.922 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.939 -7.987 -1.358 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.830 -7.805 0.140 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.104 -6.842 -0.508 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.862 -6.994 1.065 1.00 0.00 H new ATOM 66 N ALA A 6 1.721 -4.238 -2.301 1.00 0.00 N ATOM 67 CA ALA A 6 1.031 -3.523 -3.418 1.00 0.00 C ATOM 68 C ALA A 6 0.758 -2.081 -2.965 1.00 0.00 C ATOM 69 O ALA A 6 0.701 -1.172 -3.770 1.00 0.00 O ATOM 70 CB ALA A 6 -0.285 -4.241 -3.730 1.00 0.00 C ATOM 0 H ALA A 6 1.149 -4.942 -1.835 1.00 0.00 H new ATOM 0 HA ALA A 6 1.648 -3.514 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.796 -3.727 -4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.077 -5.270 -4.024 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.920 -4.238 -2.844 1.00 0.00 H new ATOM 76 N CYS A 7 0.600 -1.933 -1.672 1.00 0.00 N ATOM 77 CA CYS A 7 0.332 -0.603 -1.064 1.00 0.00 C ATOM 78 C CYS A 7 1.592 0.263 -1.044 1.00 0.00 C ATOM 79 O CYS A 7 1.539 1.367 -0.546 1.00 0.00 O ATOM 80 CB CYS A 7 -0.150 -0.797 0.351 1.00 0.00 C ATOM 81 SG CYS A 7 -1.676 -1.719 0.635 1.00 0.00 S ATOM 0 H CYS A 7 0.648 -2.700 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.425 -0.098 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.645 -1.297 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.274 0.191 0.795 1.00 0.00 H new ATOM 86 N GLY A 8 2.680 -0.248 -1.573 1.00 0.00 N ATOM 87 CA GLY A 8 3.976 0.511 -1.609 1.00 0.00 C ATOM 88 C GLY A 8 3.800 2.019 -1.884 1.00 0.00 C ATOM 89 O GLY A 8 4.557 2.835 -1.396 1.00 0.00 O ATOM 0 H GLY A 8 2.726 -1.178 -1.990 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.490 0.381 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.618 0.082 -2.379 1.00 0.00 H new ATOM 93 N ARG A 9 2.794 2.323 -2.663 1.00 0.00 N ATOM 94 CA ARG A 9 2.464 3.725 -3.039 1.00 0.00 C ATOM 95 C ARG A 9 1.674 4.472 -1.947 1.00 0.00 C ATOM 96 O ARG A 9 1.964 5.617 -1.655 1.00 0.00 O ATOM 97 CB ARG A 9 1.646 3.672 -4.330 1.00 0.00 C ATOM 98 CG ARG A 9 2.413 2.997 -5.475 1.00 0.00 C ATOM 99 CD ARG A 9 3.570 3.889 -5.907 1.00 0.00 C ATOM 100 NE ARG A 9 4.272 3.232 -7.051 1.00 0.00 N ATOM 101 CZ ARG A 9 5.340 3.764 -7.593 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.823 4.892 -7.144 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.900 3.134 -8.589 1.00 0.00 N ATOM 0 H ARG A 9 2.166 1.628 -3.067 1.00 0.00 H new ATOM 0 HA ARG A 9 3.394 4.279 -3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.718 3.130 -4.148 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.372 4.684 -4.626 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.789 2.026 -5.152 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.745 2.816 -6.317 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.201 4.871 -6.202 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.260 4.043 -5.077 1.00 0.00 H new ATOM 0 HE ARG A 9 3.912 2.351 -7.418 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.368 5.367 -6.364 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.655 5.297 -7.573 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.505 2.255 -8.923 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.733 3.521 -9.034 1.00 0.00 H new ATOM 117 N HIS A 10 0.705 3.794 -1.384 1.00 0.00 N ATOM 118 CA HIS A 10 -0.162 4.386 -0.309 1.00 0.00 C ATOM 119 C HIS A 10 -0.288 3.508 0.955 1.00 0.00 C ATOM 120 O HIS A 10 -1.350 3.362 1.529 1.00 0.00 O ATOM 121 CB HIS A 10 -1.552 4.648 -0.941 1.00 0.00 C ATOM 122 CG HIS A 10 -2.151 3.345 -1.489 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.576 2.557 -2.339 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.368 2.738 -1.234 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.350 1.551 -2.595 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.475 1.623 -1.929 1.00 0.00 N ATOM 0 H HIS A 10 0.471 2.832 -1.628 1.00 0.00 H new ATOM 0 HA HIS A 10 0.304 5.306 0.044 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.221 5.077 -0.195 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.460 5.379 -1.745 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.122 3.122 -0.562 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.098 0.750 -3.275 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.256 0.967 -1.944 1.00 0.00 H new ATOM 134 N TYR A 11 0.829 2.954 1.344 1.00 0.00 N ATOM 135 CA TYR A 11 0.903 2.071 2.554 1.00 0.00 C ATOM 136 C TYR A 11 0.787 2.923 3.810 1.00 0.00 C ATOM 137 O TYR A 11 1.108 4.097 3.802 1.00 0.00 O ATOM 138 CB TYR A 11 2.240 1.337 2.528 1.00 0.00 C ATOM 139 CG TYR A 11 2.526 0.472 3.765 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.111 1.030 4.887 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.222 -0.875 3.769 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.389 0.254 5.991 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.502 -1.649 4.874 1.00 0.00 C ATOM 144 CZ TYR A 11 3.087 -1.090 5.992 1.00 0.00 C ATOM 145 OH TYR A 11 3.368 -1.870 7.097 1.00 0.00 O ATOM 0 H TYR A 11 1.720 3.078 0.863 1.00 0.00 H new ATOM 0 HA TYR A 11 0.088 1.347 2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.272 0.702 1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.039 2.071 2.423 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.352 2.083 4.898 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.762 -1.324 2.901 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.846 0.702 6.861 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.262 -2.702 4.865 1.00 0.00 H new ATOM 0 HH TYR A 11 2.539 -2.266 7.437 1.00 0.00 H new ATOM 155 N SER A 12 0.332 2.277 4.849 1.00 0.00 N ATOM 156 CA SER A 12 0.151 2.965 6.165 1.00 0.00 C ATOM 157 C SER A 12 -0.268 1.949 7.238 1.00 0.00 C ATOM 158 O SER A 12 -1.392 1.958 7.704 1.00 0.00 O ATOM 159 CB SER A 12 -0.927 4.062 5.994 1.00 0.00 C ATOM 160 OG SER A 12 -0.988 4.719 7.252 1.00 0.00 O ATOM 0 H SER A 12 0.074 1.290 4.844 1.00 0.00 H new ATOM 0 HA SER A 12 1.088 3.420 6.487 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.659 4.757 5.198 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.891 3.629 5.728 1.00 0.00 H new ATOM 0 HG SER A 12 -1.657 5.434 7.215 1.00 0.00 H new ATOM 166 N CYS A 13 0.655 1.095 7.602 1.00 0.00 N ATOM 167 CA CYS A 13 0.352 0.063 8.643 1.00 0.00 C ATOM 168 C CYS A 13 1.655 -0.473 9.254 1.00 0.00 C ATOM 169 O CYS A 13 1.714 -1.561 9.792 1.00 0.00 O ATOM 170 CB CYS A 13 -0.442 -1.067 7.977 1.00 0.00 C ATOM 171 SG CYS A 13 0.436 -2.240 6.919 1.00 0.00 S ATOM 0 H CYS A 13 1.603 1.067 7.226 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.236 0.500 9.450 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.931 -1.637 8.767 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.230 -0.609 7.379 1.00 0.00 H new HETATM 176 N NH2 A 14 2.730 0.263 9.192 1.00 0.00 N TER 179 NH2 A 14