USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 ASP N :NH3+ 156:sc= 0.0812 (180deg=0.0137) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.00072) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.125 -4.500 4.664 1.00 99.99 N ATOM 2 CA ASP A 1 -3.404 -3.526 3.794 1.00 99.99 C ATOM 3 C ASP A 1 -4.204 -3.294 2.521 1.00 99.99 C ATOM 4 O ASP A 1 -4.427 -4.226 1.736 1.00 99.99 O ATOM 5 CB ASP A 1 -1.943 -4.012 3.489 1.00 99.99 C ATOM 6 CG ASP A 1 -1.042 -4.015 4.735 1.00 99.99 C ATOM 7 OD1 ASP A 1 -1.253 -4.871 5.639 1.00 99.99 O ATOM 8 OD2 ASP A 1 -0.113 -3.168 4.783 1.00 99.99 O ATOM 0 H1 ASP A 1 -3.447 -4.965 5.300 1.00 99.99 H new ATOM 0 H2 ASP A 1 -4.841 -3.998 5.228 1.00 99.99 H new ATOM 0 H3 ASP A 1 -4.591 -5.216 4.071 1.00 99.99 H new ATOM 0 HA ASP A 1 -3.312 -2.576 4.320 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -1.980 -5.018 3.071 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -1.502 -3.367 2.729 1.00 99.99 H new ATOM 15 N LYS A 2 -4.664 -2.021 2.314 1.00 99.99 N ATOM 16 CA LYS A 2 -5.454 -1.520 1.187 1.00 99.99 C ATOM 17 C LYS A 2 -4.907 -0.130 0.839 1.00 99.99 C ATOM 18 O LYS A 2 -4.308 0.037 -0.227 1.00 99.99 O ATOM 19 CB LYS A 2 -7.005 -1.563 1.463 1.00 99.99 C ATOM 20 CG LYS A 2 -7.932 -1.326 0.247 1.00 99.99 C ATOM 21 CD LYS A 2 -9.443 -1.471 0.571 1.00 99.99 C ATOM 22 CE LYS A 2 -10.415 -1.213 -0.602 1.00 99.99 C ATOM 23 NZ LYS A 2 -10.292 -2.217 -1.690 1.00 99.99 N ATOM 0 H LYS A 2 -4.468 -1.281 2.989 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.347 -2.170 0.318 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.248 -2.535 1.892 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.237 -0.814 2.220 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -7.749 -0.326 -0.148 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -7.670 -2.032 -0.541 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -9.619 -2.479 0.947 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -9.689 -0.782 1.379 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -11.438 -1.216 -0.226 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -10.228 -0.219 -1.009 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -10.968 -1.992 -2.448 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -9.325 -2.198 -2.072 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -10.497 -3.164 -1.313 1.00 99.99 H new ATOM 37 N ASN A 3 -5.113 0.879 1.733 1.00 99.99 N ATOM 38 CA ASN A 3 -4.491 2.183 1.684 1.00 99.99 C ATOM 39 C ASN A 3 -3.106 2.012 2.294 1.00 99.99 C ATOM 40 O ASN A 3 -2.190 2.614 1.724 1.00 99.99 O ATOM 41 CB ASN A 3 -5.313 3.336 2.357 1.00 99.99 C ATOM 42 CG ASN A 3 -6.635 3.625 1.611 1.00 99.99 C ATOM 43 OD1 ASN A 3 -7.546 2.789 1.573 1.00 99.99 O ATOM 44 ND2 ASN A 3 -6.731 4.856 1.021 1.00 99.99 N ATOM 0 H ASN A 3 -5.745 0.776 2.527 1.00 99.99 H new ATOM 0 HA ASN A 3 -4.437 2.518 0.648 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -5.533 3.068 3.390 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -4.708 4.242 2.385 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -7.582 5.118 0.523 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -5.952 5.512 1.080 1.00 99.99 H new ATOM 51 N PRO A 4 -2.827 1.207 3.393 1.00 99.99 N ATOM 52 CA PRO A 4 -1.453 0.785 3.798 1.00 99.99 C ATOM 53 C PRO A 4 -0.634 -0.124 2.839 1.00 99.99 C ATOM 54 O PRO A 4 0.579 -0.215 3.051 1.00 99.99 O ATOM 55 CB PRO A 4 -1.654 0.082 5.164 1.00 99.99 C ATOM 56 CG PRO A 4 -2.914 0.719 5.751 1.00 99.99 C ATOM 57 CD PRO A 4 -3.776 0.954 4.505 1.00 99.99 C ATOM 0 HA PRO A 4 -0.833 1.681 3.806 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.776 -0.994 5.041 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.794 0.233 5.817 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.406 0.061 6.467 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.693 1.650 6.273 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.402 0.087 4.294 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.445 1.803 4.648 1.00 99.99 H new ATOM 65 N PHE A 5 -1.257 -0.683 1.762 1.00 99.99 N ATOM 66 CA PHE A 5 -0.634 -1.311 0.608 1.00 99.99 C ATOM 67 C PHE A 5 0.048 -0.218 -0.219 1.00 99.99 C ATOM 68 O PHE A 5 1.172 -0.445 -0.664 1.00 99.99 O ATOM 69 CB PHE A 5 -1.673 -2.188 -0.193 1.00 99.99 C ATOM 70 CG PHE A 5 -1.248 -2.604 -1.590 1.00 99.99 C ATOM 71 CD1 PHE A 5 -0.092 -3.382 -1.800 1.00 99.99 C ATOM 72 CD2 PHE A 5 -1.941 -2.097 -2.708 1.00 99.99 C ATOM 73 CE1 PHE A 5 0.398 -3.587 -3.099 1.00 99.99 C ATOM 74 CE2 PHE A 5 -1.462 -2.319 -4.004 1.00 99.99 C ATOM 75 CZ PHE A 5 -0.284 -3.045 -4.195 1.00 99.99 C ATOM 0 H PHE A 5 -2.275 -0.696 1.694 1.00 99.99 H new ATOM 0 HA PHE A 5 0.136 -2.020 0.913 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -1.883 -3.088 0.386 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -2.608 -1.632 -0.268 1.00 99.99 H new ATOM 0 HD1 PHE A 5 0.419 -3.823 -0.957 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -2.850 -1.532 -2.563 1.00 99.99 H new ATOM 0 HE1 PHE A 5 1.299 -4.162 -3.253 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -2.002 -1.930 -4.855 1.00 99.99 H new ATOM 0 HZ PHE A 5 0.103 -3.189 -5.193 1.00 99.99 H new ATOM 85 N LYS A 6 -0.634 0.940 -0.469 1.00 99.99 N ATOM 86 CA LYS A 6 -0.132 2.086 -1.219 1.00 99.99 C ATOM 87 C LYS A 6 1.067 2.725 -0.513 1.00 99.99 C ATOM 88 O LYS A 6 1.984 3.188 -1.198 1.00 99.99 O ATOM 89 CB LYS A 6 -1.233 3.154 -1.546 1.00 99.99 C ATOM 90 CG LYS A 6 -2.430 2.626 -2.387 1.00 99.99 C ATOM 91 CD LYS A 6 -3.459 3.690 -2.836 1.00 99.99 C ATOM 92 CE LYS A 6 -4.332 4.279 -1.713 1.00 99.99 C ATOM 93 NZ LYS A 6 -5.263 5.305 -2.240 1.00 99.99 N ATOM 0 H LYS A 6 -1.585 1.085 -0.131 1.00 99.99 H new ATOM 0 HA LYS A 6 0.198 1.694 -2.181 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.617 3.557 -0.609 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.768 3.981 -2.082 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -2.036 2.132 -3.275 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.952 1.866 -1.805 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -2.924 4.505 -3.323 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -4.113 3.245 -3.586 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -4.899 3.481 -1.234 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -3.695 4.721 -0.947 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -5.838 5.684 -1.461 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -4.719 6.077 -2.676 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -5.886 4.875 -2.953 1.00 99.99 H new ATOM 107 N GLU A 7 1.071 2.752 0.857 1.00 99.99 N ATOM 108 CA GLU A 7 2.138 3.198 1.731 1.00 99.99 C ATOM 109 C GLU A 7 3.364 2.292 1.567 1.00 99.99 C ATOM 110 O GLU A 7 4.485 2.807 1.560 1.00 99.99 O ATOM 111 CB GLU A 7 1.639 3.299 3.218 1.00 99.99 C ATOM 112 CG GLU A 7 2.561 3.997 4.263 1.00 99.99 C ATOM 113 CD GLU A 7 2.899 5.448 3.899 1.00 99.99 C ATOM 114 OE1 GLU A 7 1.963 6.294 3.864 1.00 99.99 O ATOM 115 OE2 GLU A 7 4.106 5.735 3.669 1.00 99.99 O ATOM 0 H GLU A 7 0.260 2.435 1.388 1.00 99.99 H new ATOM 0 HA GLU A 7 2.444 4.205 1.446 1.00 99.99 H new ATOM 0 HB2 GLU A 7 0.685 3.826 3.213 1.00 99.99 H new ATOM 0 HB3 GLU A 7 1.443 2.287 3.572 1.00 99.99 H new ATOM 0 HG2 GLU A 7 2.073 3.978 5.238 1.00 99.99 H new ATOM 0 HG3 GLU A 7 3.486 3.429 4.358 1.00 99.99 H new ATOM 122 N LEU A 8 3.162 0.940 1.454 1.00 99.99 N ATOM 123 CA LEU A 8 4.162 -0.114 1.332 1.00 99.99 C ATOM 124 C LEU A 8 4.885 0.047 0.001 1.00 99.99 C ATOM 125 O LEU A 8 6.119 0.032 -0.022 1.00 99.99 O ATOM 126 CB LEU A 8 3.499 -1.537 1.519 1.00 99.99 C ATOM 127 CG LEU A 8 4.385 -2.796 1.843 1.00 99.99 C ATOM 128 CD1 LEU A 8 5.325 -3.263 0.700 1.00 99.99 C ATOM 129 CD2 LEU A 8 5.126 -2.696 3.205 1.00 99.99 C ATOM 0 H LEU A 8 2.217 0.556 1.448 1.00 99.99 H new ATOM 0 HA LEU A 8 4.906 -0.030 2.124 1.00 99.99 H new ATOM 0 HB2 LEU A 8 2.764 -1.447 2.319 1.00 99.99 H new ATOM 0 HB3 LEU A 8 2.949 -1.758 0.604 1.00 99.99 H new ATOM 0 HG LEU A 8 3.649 -3.595 1.936 1.00 99.99 H new ATOM 0 HD11 LEU A 8 5.890 -4.136 1.027 1.00 99.99 H new ATOM 0 HD12 LEU A 8 4.731 -3.523 -0.176 1.00 99.99 H new ATOM 0 HD13 LEU A 8 6.015 -2.459 0.445 1.00 99.99 H new ATOM 0 HD21 LEU A 8 5.718 -3.597 3.364 1.00 99.99 H new ATOM 0 HD22 LEU A 8 5.783 -1.827 3.199 1.00 99.99 H new ATOM 0 HD23 LEU A 8 4.397 -2.594 4.009 1.00 99.99 H new ATOM 141 N LYS A 9 4.102 0.187 -1.111 1.00 99.99 N ATOM 142 CA LYS A 9 4.511 0.236 -2.501 1.00 99.99 C ATOM 143 C LYS A 9 5.343 1.495 -2.743 1.00 99.99 C ATOM 144 O LYS A 9 6.406 1.403 -3.365 1.00 99.99 O ATOM 145 CB LYS A 9 3.241 0.131 -3.426 1.00 99.99 C ATOM 146 CG LYS A 9 3.470 -0.165 -4.930 1.00 99.99 C ATOM 147 CD LYS A 9 2.153 -0.275 -5.741 1.00 99.99 C ATOM 148 CE LYS A 9 2.307 -0.688 -7.221 1.00 99.99 C ATOM 149 NZ LYS A 9 2.734 -2.099 -7.368 1.00 99.99 N ATOM 0 H LYS A 9 3.090 0.273 -1.022 1.00 99.99 H new ATOM 0 HA LYS A 9 5.149 -0.612 -2.751 1.00 99.99 H new ATOM 0 HB2 LYS A 9 2.597 -0.651 -3.024 1.00 99.99 H new ATOM 0 HB3 LYS A 9 2.691 1.069 -3.348 1.00 99.99 H new ATOM 0 HG2 LYS A 9 4.088 0.624 -5.359 1.00 99.99 H new ATOM 0 HG3 LYS A 9 4.028 -1.096 -5.029 1.00 99.99 H new ATOM 0 HD2 LYS A 9 1.504 -0.998 -5.247 1.00 99.99 H new ATOM 0 HD3 LYS A 9 1.644 0.688 -5.703 1.00 99.99 H new ATOM 0 HE2 LYS A 9 1.358 -0.542 -7.738 1.00 99.99 H new ATOM 0 HE3 LYS A 9 3.036 -0.038 -7.704 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 2.824 -2.331 -8.378 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 3.652 -2.235 -6.898 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 2.026 -2.723 -6.931 1.00 99.99 H new ATOM 163 N GLY A 10 4.846 2.669 -2.249 1.00 99.99 N ATOM 164 CA GLY A 10 5.452 3.982 -2.332 1.00 99.99 C ATOM 165 C GLY A 10 6.757 4.043 -1.587 1.00 99.99 C ATOM 166 O GLY A 10 7.714 4.637 -2.096 1.00 99.99 O ATOM 0 H GLY A 10 3.954 2.696 -1.756 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.618 4.240 -3.378 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.766 4.725 -1.925 1.00 99.99 H new ATOM 170 N GLY A 11 6.789 3.458 -0.350 1.00 99.99 N ATOM 171 CA GLY A 11 7.894 3.433 0.586 1.00 99.99 C ATOM 172 C GLY A 11 9.066 2.667 0.033 1.00 99.99 C ATOM 173 O GLY A 11 10.210 3.122 0.133 1.00 99.99 O ATOM 0 H GLY A 11 5.975 2.966 0.018 1.00 99.99 H new ATOM 0 HA2 GLY A 11 8.201 4.453 0.816 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.570 2.978 1.522 1.00 99.99 H new ATOM 177 N CYS A 12 8.794 1.462 -0.557 1.00 99.99 N ATOM 178 CA CYS A 12 9.754 0.537 -1.166 1.00 99.99 C ATOM 179 C CYS A 12 10.263 1.119 -2.510 1.00 99.99 C ATOM 180 O CYS A 12 11.488 1.390 -2.590 1.00 99.99 O ATOM 181 CB CYS A 12 9.168 -0.891 -1.376 1.00 99.99 C ATOM 182 SG CYS A 12 10.398 -2.104 -1.951 1.00 99.99 S ATOM 183 OXT CYS A 12 9.449 1.308 -3.452 1.00 99.99 O ATOM 0 H CYS A 12 7.839 1.107 -0.614 1.00 99.99 H new ATOM 0 HA CYS A 12 10.587 0.431 -0.471 1.00 99.99 H new ATOM 0 HB2 CYS A 12 8.737 -1.240 -0.438 1.00 99.99 H new ATOM 0 HB3 CYS A 12 8.355 -0.839 -2.100 1.00 99.99 H new ATOM 0 HG CYS A 12 9.828 -3.263 -2.098 1.00 99.99 H new TER 188 CYS A 12