USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 : X 3 CYS SG : rot -16:sc= 0.0829 USER MOD Single : X 4 SER OG : rot 180:sc= 0 USER MOD Single : X 9 ASN : amide:sc= -0.403 K(o=-0.4,f=-3.1!) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 0.785 K(o=0.78,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 1.769 -0.487 -2.675 1.00 0.00 N ATOM 27 CA CYS X 3 1.531 0.290 -1.466 1.00 0.00 C ATOM 28 C CYS X 3 2.408 1.536 -1.406 1.00 0.00 C ATOM 29 O CYS X 3 2.737 2.030 -0.329 1.00 0.00 O ATOM 30 CB CYS X 3 1.759 -0.591 -0.242 1.00 0.00 C ATOM 31 SG CYS X 3 0.755 -2.110 -0.263 1.00 0.00 S ATOM 0 HA CYS X 3 0.496 0.632 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS X 3 2.814 -0.860 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS X 3 1.527 -0.021 0.658 1.00 0.00 H new ATOM 0 HG CYS X 3 -0.199 -1.988 -1.138 1.00 0.00 H new ATOM 36 N SER X 4 2.747 2.063 -2.571 1.00 0.00 N ATOM 37 CA SER X 4 3.535 3.271 -2.659 1.00 0.00 C ATOM 38 C SER X 4 2.615 4.447 -2.374 1.00 0.00 C ATOM 39 O SER X 4 2.981 5.404 -1.690 1.00 0.00 O ATOM 40 CB SER X 4 4.152 3.392 -4.053 1.00 0.00 C ATOM 41 OG SER X 4 4.758 2.169 -4.441 1.00 0.00 O ATOM 0 H SER X 4 2.484 1.666 -3.473 1.00 0.00 H new ATOM 0 HA SER X 4 4.350 3.253 -1.936 1.00 0.00 H new ATOM 0 HB2 SER X 4 3.382 3.667 -4.774 1.00 0.00 H new ATOM 0 HB3 SER X 4 4.895 4.190 -4.059 1.00 0.00 H new ATOM 0 HG SER X 4 5.146 2.265 -5.336 1.00 0.00 H new ATOM 47 N ASP X 5 1.403 4.340 -2.904 1.00 0.00 N ATOM 48 CA ASP X 5 0.385 5.353 -2.726 1.00 0.00 C ATOM 49 C ASP X 5 -0.133 5.284 -1.300 1.00 0.00 C ATOM 50 O ASP X 5 -0.551 4.216 -0.845 1.00 0.00 O ATOM 51 CB ASP X 5 -0.832 5.152 -3.664 1.00 0.00 C ATOM 52 CG ASP X 5 -0.557 4.472 -5.005 1.00 0.00 C ATOM 53 OD1 ASP X 5 0.417 3.697 -5.127 1.00 0.00 O ATOM 54 OD2 ASP X 5 -1.381 4.659 -5.927 1.00 0.00 O ATOM 0 H ASP X 5 1.104 3.545 -3.469 1.00 0.00 H new ATOM 0 HA ASP X 5 0.849 6.312 -2.957 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -1.580 4.565 -3.131 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.275 6.128 -3.861 1.00 0.00 H new ATOM 59 N PRO X 6 -0.159 6.413 -0.577 1.00 0.00 N ATOM 60 CA PRO X 6 -0.679 6.448 0.791 1.00 0.00 C ATOM 61 C PRO X 6 -2.138 6.004 0.806 1.00 0.00 C ATOM 62 O PRO X 6 -2.641 5.463 1.788 1.00 0.00 O ATOM 63 CB PRO X 6 -0.547 7.920 1.201 1.00 0.00 C ATOM 64 CG PRO X 6 -0.396 8.675 -0.079 1.00 0.00 C ATOM 65 CD PRO X 6 0.283 7.738 -1.038 1.00 0.00 C ATOM 0 HA PRO X 6 -0.147 5.782 1.470 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.425 8.254 1.753 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.315 8.071 1.851 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -1.367 8.990 -0.463 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.196 9.578 0.069 1.00 0.00 H new ATOM 0 HD2 PRO X 6 -0.018 7.928 -2.068 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.368 7.837 -0.999 1.00 0.00 H new ATOM 73 N ARG X 7 -2.788 6.236 -0.327 1.00 0.00 N ATOM 74 CA ARG X 7 -4.181 5.879 -0.536 1.00 0.00 C ATOM 75 C ARG X 7 -4.378 4.358 -0.543 1.00 0.00 C ATOM 76 O ARG X 7 -5.242 3.842 0.157 1.00 0.00 O ATOM 77 CB ARG X 7 -4.642 6.472 -1.869 1.00 0.00 C ATOM 78 CG ARG X 7 -6.008 5.996 -2.325 1.00 0.00 C ATOM 79 CD ARG X 7 -6.187 6.191 -3.824 1.00 0.00 C ATOM 80 NE ARG X 7 -5.105 5.568 -4.602 1.00 0.00 N ATOM 81 CZ ARG X 7 -4.912 4.247 -4.717 1.00 0.00 C ATOM 82 NH1 ARG X 7 -5.716 3.385 -4.101 1.00 0.00 N ATOM 83 NH2 ARG X 7 -3.887 3.784 -5.427 1.00 0.00 N ATOM 0 H ARG X 7 -2.355 6.683 -1.135 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.774 6.281 0.285 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.659 7.559 -1.783 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -3.909 6.224 -2.637 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -6.131 4.942 -2.076 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -6.784 6.543 -1.789 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -7.143 5.767 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -6.224 7.257 -4.047 1.00 0.00 H new ATOM 0 HE ARG X 7 -4.455 6.186 -5.089 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -6.491 3.727 -3.533 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -5.558 2.382 -4.197 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -3.248 4.435 -5.884 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -3.740 2.778 -5.515 1.00 0.00 H new ATOM 97 N PHE X 8 -3.574 3.652 -1.343 1.00 0.00 N ATOM 98 CA PHE X 8 -3.676 2.193 -1.453 1.00 0.00 C ATOM 99 C PHE X 8 -3.485 1.518 -0.099 1.00 0.00 C ATOM 100 O PHE X 8 -4.143 0.523 0.198 1.00 0.00 O ATOM 101 CB PHE X 8 -2.656 1.649 -2.456 1.00 0.00 C ATOM 102 CG PHE X 8 -2.872 0.199 -2.806 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.123 -0.258 -3.192 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.825 -0.706 -2.750 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.323 -1.587 -3.515 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.020 -2.036 -3.072 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.269 -2.476 -3.455 1.00 0.00 C ATOM 0 H PHE X 8 -2.845 4.066 -1.924 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.680 1.964 -1.811 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.701 2.245 -3.367 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.654 1.770 -2.045 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.951 0.433 -3.241 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -0.844 -0.368 -2.451 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.303 -1.929 -3.814 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.194 -2.730 -3.024 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.423 -3.515 -3.708 1.00 0.00 H new ATOM 117 N ASN X 9 -2.595 2.070 0.716 1.00 0.00 N ATOM 118 CA ASN X 9 -2.329 1.529 2.046 1.00 0.00 C ATOM 119 C ASN X 9 -3.600 1.543 2.889 1.00 0.00 C ATOM 120 O ASN X 9 -3.829 0.652 3.704 1.00 0.00 O ATOM 121 CB ASN X 9 -1.225 2.329 2.745 1.00 0.00 C ATOM 122 CG ASN X 9 0.162 1.974 2.239 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.666 0.882 2.489 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.783 2.892 1.515 1.00 0.00 N ATOM 0 H ASN X 9 -2.043 2.894 0.480 1.00 0.00 H new ATOM 0 HA ASN X 9 -1.992 0.498 1.934 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.402 3.394 2.594 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.274 2.147 3.819 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.714 2.704 1.143 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.331 3.787 1.329 1.00 0.00 H new ATOM 131 N TYR X 10 -4.427 2.559 2.673 1.00 0.00 N ATOM 132 CA TYR X 10 -5.684 2.696 3.389 1.00 0.00 C ATOM 133 C TYR X 10 -6.769 1.841 2.734 1.00 0.00 C ATOM 134 O TYR X 10 -7.550 1.183 3.421 1.00 0.00 O ATOM 135 CB TYR X 10 -6.113 4.166 3.421 1.00 0.00 C ATOM 136 CG TYR X 10 -7.394 4.415 4.187 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.552 3.949 5.485 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.443 5.118 3.609 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.720 4.175 6.187 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.615 5.349 4.304 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.748 4.875 5.592 1.00 0.00 C ATOM 142 OH TYR X 10 -10.914 5.103 6.287 1.00 0.00 O ATOM 0 H TYR X 10 -4.245 3.305 2.001 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.542 2.348 4.412 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.314 4.758 3.867 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.239 4.520 2.398 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.748 3.401 5.954 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.341 5.490 2.600 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.827 3.805 7.196 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.422 5.898 3.841 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.536 5.611 5.725 1.00 0.00 H new ATOM 152 N ASP X 11 -6.812 1.869 1.403 1.00 0.00 N ATOM 153 CA ASP X 11 -7.803 1.108 0.637 1.00 0.00 C ATOM 154 C ASP X 11 -7.648 -0.389 0.857 1.00 0.00 C ATOM 155 O ASP X 11 -8.630 -1.133 0.848 1.00 0.00 O ATOM 156 CB ASP X 11 -7.685 1.379 -0.870 1.00 0.00 C ATOM 157 CG ASP X 11 -8.076 2.784 -1.275 1.00 0.00 C ATOM 158 OD1 ASP X 11 -9.133 3.265 -0.830 1.00 0.00 O ATOM 159 OD2 ASP X 11 -7.336 3.392 -2.080 1.00 0.00 O ATOM 0 H ASP X 11 -6.169 2.413 0.828 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.778 1.437 0.995 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -6.657 1.194 -1.183 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -8.314 0.669 -1.407 1.00 0.00 H new ATOM 164 N HIS X 12 -6.409 -0.837 1.008 1.00 0.00 N ATOM 165 CA HIS X 12 -6.132 -2.255 1.185 1.00 0.00 C ATOM 166 C HIS X 12 -5.010 -2.501 2.184 1.00 0.00 C ATOM 167 O HIS X 12 -3.892 -2.867 1.808 1.00 0.00 O ATOM 168 CB HIS X 12 -5.792 -2.886 -0.162 1.00 0.00 C ATOM 169 CG HIS X 12 -7.006 -3.213 -0.963 1.00 0.00 C ATOM 170 ND1 HIS X 12 -7.857 -4.238 -0.633 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.536 -2.621 -2.057 1.00 0.00 C ATOM 172 CE1 HIS X 12 -8.860 -4.271 -1.484 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.694 -3.296 -2.364 1.00 0.00 N ATOM 0 H HIS X 12 -5.582 -0.240 1.011 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.030 -2.721 1.591 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.159 -2.204 -0.730 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.213 -3.795 0.002 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -7.731 -4.877 0.152 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.126 -1.776 -2.590 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.680 -4.974 -1.467 1.00 0.00 H new ATOM 182 N PRO X 13 -5.301 -2.317 3.478 1.00 0.00 N ATOM 183 CA PRO X 13 -4.325 -2.528 4.543 1.00 0.00 C ATOM 184 C PRO X 13 -3.901 -3.990 4.654 1.00 0.00 C ATOM 185 O PRO X 13 -2.755 -4.288 4.995 1.00 0.00 O ATOM 186 CB PRO X 13 -5.063 -2.083 5.811 1.00 0.00 C ATOM 187 CG PRO X 13 -6.510 -2.190 5.474 1.00 0.00 C ATOM 188 CD PRO X 13 -6.615 -1.900 4.005 1.00 0.00 C ATOM 0 HA PRO X 13 -3.403 -1.975 4.363 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -4.808 -2.718 6.659 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -4.796 -1.062 6.085 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -6.892 -3.185 5.704 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -7.099 -1.481 6.055 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.429 -2.459 3.543 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.806 -0.844 3.817 1.00 0.00 H new ATOM 196 N GLU X 14 -4.828 -4.904 4.368 1.00 0.00 N ATOM 197 CA GLU X 14 -4.540 -6.330 4.446 1.00 0.00 C ATOM 198 C GLU X 14 -3.526 -6.745 3.379 1.00 0.00 C ATOM 199 O GLU X 14 -2.624 -7.537 3.653 1.00 0.00 O ATOM 200 CB GLU X 14 -5.828 -7.173 4.355 1.00 0.00 C ATOM 201 CG GLU X 14 -6.516 -7.193 2.991 1.00 0.00 C ATOM 202 CD GLU X 14 -6.928 -5.822 2.501 1.00 0.00 C ATOM 203 OE1 GLU X 14 -7.467 -5.037 3.300 1.00 0.00 O ATOM 204 OE2 GLU X 14 -6.716 -5.531 1.308 1.00 0.00 O ATOM 0 H GLU X 14 -5.781 -4.680 4.081 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.095 -6.524 5.422 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.589 -8.199 4.635 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.537 -6.799 5.093 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.844 -7.644 2.261 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.399 -7.830 3.048 1.00 0.00 H new ATOM 211 N ILE X 15 -3.656 -6.194 2.173 1.00 0.00 N ATOM 212 CA ILE X 15 -2.726 -6.508 1.093 1.00 0.00 C ATOM 213 C ILE X 15 -1.330 -6.005 1.442 1.00 0.00 C ATOM 214 O ILE X 15 -0.342 -6.733 1.322 1.00 0.00 O ATOM 215 CB ILE X 15 -3.170 -5.889 -0.255 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.481 -6.522 -0.728 1.00 0.00 C ATOM 217 CG2 ILE X 15 -2.084 -6.060 -1.312 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.983 -5.968 -2.046 1.00 0.00 C ATOM 0 H ILE X 15 -4.391 -5.533 1.922 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.717 -7.592 0.980 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.334 -4.822 -0.103 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.340 -7.598 -0.826 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.244 -6.369 0.035 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.417 -5.618 -2.251 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -1.172 -5.563 -0.980 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.885 -7.121 -1.461 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.915 -6.463 -2.318 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -5.157 -4.896 -1.948 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.239 -6.145 -2.822 1.00 0.00 H new