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+ -161:sc= -2.25! (180deg=-3.01!) USER MOD Single : A 4 ASN : amide:sc= -4.31! C(o=-4.3!,f=-6.8!) USER MOD Single : A 10 HIS : no HE2:sc= -0.357 K(o=-0.36,f=-1.6) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.178 USER MOD Single : A 12 SER OG : rot 32:sc= -0.251 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.325 -1.377 5.427 1.00 0.00 N ATOM 2 CA GLU A 1 3.480 -2.446 6.452 1.00 0.00 C ATOM 3 C GLU A 1 3.655 -3.803 5.757 1.00 0.00 C ATOM 4 O GLU A 1 4.488 -4.600 6.147 1.00 0.00 O ATOM 5 CB GLU A 1 2.231 -2.492 7.372 1.00 0.00 C ATOM 6 CG GLU A 1 2.172 -1.260 8.321 1.00 0.00 C ATOM 7 CD GLU A 1 1.935 0.060 7.556 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.773 0.365 7.342 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.925 0.694 7.228 1.00 0.00 O ATOM 0 H1 GLU A 1 3.527 -0.452 5.857 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.988 -1.548 4.644 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.351 -1.384 5.063 1.00 0.00 H new ATOM 0 HA GLU A 1 4.359 -2.229 7.059 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.329 -2.524 6.761 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.248 -3.407 7.964 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.374 -1.403 9.049 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.105 -1.190 8.880 1.00 0.00 H new ATOM 18 N CYS A 2 2.856 -4.017 4.743 1.00 0.00 N ATOM 19 CA CYS A 2 2.901 -5.293 3.955 1.00 0.00 C ATOM 20 C CYS A 2 2.218 -5.038 2.632 1.00 0.00 C ATOM 21 O CYS A 2 2.715 -5.272 1.548 1.00 0.00 O ATOM 22 CB CYS A 2 2.101 -6.456 4.610 1.00 0.00 C ATOM 23 SG CYS A 2 0.278 -6.395 4.691 1.00 0.00 S ATOM 0 H CYS A 2 2.158 -3.348 4.419 1.00 0.00 H new ATOM 0 HA CYS A 2 3.950 -5.579 3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.369 -7.370 4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.465 -6.562 5.632 1.00 0.00 H new ATOM 28 N CYS A 3 1.044 -4.541 2.871 1.00 0.00 N ATOM 29 CA CYS A 3 0.062 -4.174 1.842 1.00 0.00 C ATOM 30 C CYS A 3 -0.256 -2.684 1.992 1.00 0.00 C ATOM 31 O CYS A 3 -0.926 -2.099 1.162 1.00 0.00 O ATOM 32 CB CYS A 3 -1.068 -5.132 2.153 1.00 0.00 C ATOM 33 SG CYS A 3 -0.553 -6.729 2.866 1.00 0.00 S ATOM 0 H CYS A 3 0.710 -4.365 3.818 1.00 0.00 H new ATOM 0 HA CYS A 3 0.359 -4.268 0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.755 -4.647 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.624 -5.324 1.235 1.00 0.00 H new ATOM 38 N ASN A 4 0.251 -2.130 3.070 1.00 0.00 N ATOM 39 CA ASN A 4 0.060 -0.697 3.385 1.00 0.00 C ATOM 40 C ASN A 4 1.423 0.025 3.564 1.00 0.00 C ATOM 41 O ASN A 4 1.591 0.760 4.516 1.00 0.00 O ATOM 42 CB ASN A 4 -0.789 -0.680 4.651 1.00 0.00 C ATOM 43 CG ASN A 4 -1.382 0.701 4.970 1.00 0.00 C ATOM 44 OD1 ASN A 4 -1.326 1.634 4.195 1.00 0.00 O ATOM 45 ND2 ASN A 4 -1.967 0.860 6.124 1.00 0.00 N ATOM 0 H ASN A 4 0.805 -2.638 3.759 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.435 -0.155 2.579 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.601 -1.400 4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.179 -1.009 5.493 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.373 1.763 6.370 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.019 0.082 6.781 1.00 0.00 H new ATOM 52 N PRO A 5 2.371 -0.178 2.673 1.00 0.00 N ATOM 53 CA PRO A 5 3.697 0.493 2.741 1.00 0.00 C ATOM 54 C PRO A 5 3.608 1.890 2.128 1.00 0.00 C ATOM 55 O PRO A 5 3.701 2.891 2.811 1.00 0.00 O ATOM 56 CB PRO A 5 4.632 -0.414 1.978 1.00 0.00 C ATOM 57 CG PRO A 5 3.738 -1.170 0.976 1.00 0.00 C ATOM 58 CD PRO A 5 2.305 -1.079 1.482 1.00 0.00 C ATOM 0 HA PRO A 5 4.051 0.641 3.761 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.403 0.159 1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.143 -1.105 2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.822 -0.732 -0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.050 -2.211 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.642 -0.675 0.718 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.919 -2.062 1.752 1.00 0.00 H new ATOM 66 N ALA A 6 3.422 1.873 0.834 1.00 0.00 N ATOM 67 CA ALA A 6 3.311 3.112 0.031 1.00 0.00 C ATOM 68 C ALA A 6 1.861 3.525 -0.194 1.00 0.00 C ATOM 69 O ALA A 6 1.512 4.167 -1.167 1.00 0.00 O ATOM 70 CB ALA A 6 4.032 2.873 -1.310 1.00 0.00 C ATOM 0 H ALA A 6 3.340 1.015 0.288 1.00 0.00 H new ATOM 0 HA ALA A 6 3.777 3.935 0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.966 3.771 -1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.080 2.637 -1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.561 2.041 -1.833 1.00 0.00 H new ATOM 76 N CYS A 7 1.069 3.120 0.756 1.00 0.00 N ATOM 77 CA CYS A 7 -0.372 3.390 0.777 1.00 0.00 C ATOM 78 C CYS A 7 -0.717 4.232 2.011 1.00 0.00 C ATOM 79 O CYS A 7 -1.698 4.003 2.693 1.00 0.00 O ATOM 80 CB CYS A 7 -1.053 2.043 0.778 1.00 0.00 C ATOM 81 SG CYS A 7 -0.696 0.981 -0.644 1.00 0.00 S ATOM 0 H CYS A 7 1.395 2.582 1.559 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.706 3.965 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.766 1.512 1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.130 2.201 0.828 1.00 0.00 H new ATOM 86 N GLY A 8 0.140 5.194 2.251 1.00 0.00 N ATOM 87 CA GLY A 8 -0.022 6.128 3.406 1.00 0.00 C ATOM 88 C GLY A 8 0.099 5.437 4.769 1.00 0.00 C ATOM 89 O GLY A 8 -0.030 6.088 5.788 1.00 0.00 O ATOM 0 H GLY A 8 0.965 5.374 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.731 6.913 3.337 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.996 6.613 3.338 1.00 0.00 H new ATOM 93 N ARG A 9 0.344 4.147 4.750 1.00 0.00 N ATOM 94 CA ARG A 9 0.486 3.347 6.009 1.00 0.00 C ATOM 95 C ARG A 9 -0.745 3.514 6.915 1.00 0.00 C ATOM 96 O ARG A 9 -0.661 3.365 8.119 1.00 0.00 O ATOM 97 CB ARG A 9 1.775 3.804 6.741 1.00 0.00 C ATOM 98 CG ARG A 9 2.989 3.624 5.796 1.00 0.00 C ATOM 99 CD ARG A 9 4.278 4.067 6.503 1.00 0.00 C ATOM 100 NE ARG A 9 4.166 5.525 6.822 1.00 0.00 N ATOM 101 CZ ARG A 9 5.183 6.206 7.289 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.336 5.627 7.491 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.004 7.473 7.541 1.00 0.00 N ATOM 0 H ARG A 9 0.454 3.603 3.894 1.00 0.00 H new ATOM 0 HA ARG A 9 0.559 2.288 5.759 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.686 4.848 7.043 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.917 3.220 7.650 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.072 2.580 5.492 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.843 4.210 4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.427 3.490 7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.142 3.884 5.865 1.00 0.00 H new ATOM 0 HE ARG A 9 3.276 6.000 6.672 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.451 4.635 7.285 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.121 6.167 7.855 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.094 7.903 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.774 8.034 7.906 1.00 0.00 H new ATOM 117 N HIS A 10 -1.856 3.816 6.282 1.00 0.00 N ATOM 118 CA HIS A 10 -3.147 4.018 7.008 1.00 0.00 C ATOM 119 C HIS A 10 -4.289 3.195 6.383 1.00 0.00 C ATOM 120 O HIS A 10 -4.503 2.061 6.765 1.00 0.00 O ATOM 121 CB HIS A 10 -3.479 5.528 6.974 1.00 0.00 C ATOM 122 CG HIS A 10 -2.402 6.333 7.712 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.703 5.911 8.715 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.943 7.621 7.496 1.00 0.00 C ATOM 125 CE1 HIS A 10 -0.883 6.837 9.097 1.00 0.00 C ATOM 126 NE2 HIS A 10 -0.998 7.919 8.367 1.00 0.00 N ATOM 0 H HIS A 10 -1.920 3.933 5.271 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.043 3.672 8.036 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.550 5.867 5.941 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.451 5.703 7.435 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -1.785 4.988 9.141 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.306 8.286 6.726 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.189 6.731 9.917 1.00 0.00 H new ATOM 134 N TYR A 11 -4.986 3.789 5.443 1.00 0.00 N ATOM 135 CA TYR A 11 -6.124 3.122 4.748 1.00 0.00 C ATOM 136 C TYR A 11 -5.758 1.767 4.155 1.00 0.00 C ATOM 137 O TYR A 11 -6.479 0.802 4.308 1.00 0.00 O ATOM 138 CB TYR A 11 -6.620 4.072 3.649 1.00 0.00 C ATOM 139 CG TYR A 11 -5.575 4.373 2.558 1.00 0.00 C ATOM 140 CD1 TYR A 11 -4.682 5.415 2.715 1.00 0.00 C ATOM 141 CD2 TYR A 11 -5.520 3.615 1.404 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.753 5.695 1.737 1.00 0.00 C ATOM 143 CE2 TYR A 11 -4.589 3.894 0.426 1.00 0.00 C ATOM 144 CZ TYR A 11 -3.700 4.935 0.586 1.00 0.00 C ATOM 145 OH TYR A 11 -2.769 5.215 -0.393 1.00 0.00 O ATOM 0 H TYR A 11 -4.803 4.740 5.122 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.905 2.919 5.481 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.504 3.638 3.181 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.931 5.011 4.108 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.712 6.015 3.612 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.212 2.797 1.267 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.062 6.514 1.872 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.556 3.293 -0.471 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.872 4.581 -1.133 1.00 0.00 H new ATOM 155 N SER A 12 -4.631 1.787 3.492 1.00 0.00 N ATOM 156 CA SER A 12 -4.042 0.593 2.812 1.00 0.00 C ATOM 157 C SER A 12 -4.794 0.359 1.504 1.00 0.00 C ATOM 158 O SER A 12 -5.971 0.053 1.498 1.00 0.00 O ATOM 159 CB SER A 12 -4.161 -0.686 3.696 1.00 0.00 C ATOM 160 OG SER A 12 -3.404 -1.657 2.986 1.00 0.00 O ATOM 0 H SER A 12 -4.065 2.630 3.390 1.00 0.00 H new ATOM 0 HA SER A 12 -2.984 0.785 2.631 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.762 -0.520 4.697 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.199 -0.996 3.815 1.00 0.00 H new ATOM 0 HG SER A 12 -2.671 -1.215 2.509 1.00 0.00 H new ATOM 166 N CYS A 13 -4.052 0.524 0.443 1.00 0.00 N ATOM 167 CA CYS A 13 -4.557 0.349 -0.950 1.00 0.00 C ATOM 168 C CYS A 13 -5.533 -0.826 -1.101 1.00 0.00 C ATOM 169 O CYS A 13 -6.600 -0.711 -1.670 1.00 0.00 O ATOM 170 CB CYS A 13 -3.354 0.136 -1.857 1.00 0.00 C ATOM 171 SG CYS A 13 -2.107 1.439 -2.015 1.00 0.00 S ATOM 0 H CYS A 13 -3.067 0.786 0.489 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.117 1.244 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.843 -0.764 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.733 -0.074 -2.857 1.00 0.00 H new