USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 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 Set 1.1: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -111:sc= 0.0105 (180deg=-0.00142) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -153:sc= 0.0902 (180deg=-0.511) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.905 -5.261 3.323 1.00 99.99 N ATOM 2 CA ASP A 1 -4.490 -3.826 3.356 1.00 99.99 C ATOM 3 C ASP A 1 -4.802 -3.127 2.040 1.00 99.99 C ATOM 4 O ASP A 1 -4.703 -3.715 0.956 1.00 99.99 O ATOM 5 CB ASP A 1 -2.971 -3.685 3.707 1.00 99.99 C ATOM 6 CG ASP A 1 -2.638 -4.208 5.117 1.00 99.99 C ATOM 7 OD1 ASP A 1 -3.173 -3.643 6.108 1.00 99.99 O ATOM 8 OD2 ASP A 1 -1.831 -5.174 5.210 1.00 99.99 O ATOM 0 H1 ASP A 1 -5.712 -5.404 3.963 1.00 99.99 H new ATOM 0 H2 ASP A 1 -5.181 -5.520 2.355 1.00 99.99 H new ATOM 0 H3 ASP A 1 -4.111 -5.859 3.628 1.00 99.99 H new ATOM 0 HA ASP A 1 -5.068 -3.339 4.141 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -2.380 -4.231 2.972 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -2.681 -2.637 3.634 1.00 99.99 H new ATOM 15 N LYS A 2 -5.203 -1.820 2.141 1.00 99.99 N ATOM 16 CA LYS A 2 -5.561 -0.901 1.064 1.00 99.99 C ATOM 17 C LYS A 2 -4.536 0.249 1.065 1.00 99.99 C ATOM 18 O LYS A 2 -3.653 0.263 0.208 1.00 99.99 O ATOM 19 CB LYS A 2 -7.072 -0.447 1.159 1.00 99.99 C ATOM 20 CG LYS A 2 -7.623 0.381 -0.033 1.00 99.99 C ATOM 21 CD LYS A 2 -9.108 0.794 0.105 1.00 99.99 C ATOM 22 CE LYS A 2 -9.672 1.660 -1.044 1.00 99.99 C ATOM 23 NZ LYS A 2 -9.099 3.026 -1.051 1.00 99.99 N ATOM 0 H LYS A 2 -5.283 -1.371 3.053 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.506 -1.393 0.093 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.690 -1.338 1.270 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.195 0.141 2.069 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -7.018 1.281 -0.145 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -7.504 -0.199 -0.948 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -9.712 -0.110 0.184 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -9.229 1.341 1.040 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -9.463 1.176 -1.998 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -10.756 1.723 -0.950 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -9.507 3.569 -1.838 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -9.320 3.500 -0.152 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -8.067 2.969 -1.167 1.00 99.99 H new ATOM 37 N ASN A 3 -4.676 1.220 2.006 1.00 99.99 N ATOM 38 CA ASN A 3 -3.879 2.412 2.115 1.00 99.99 C ATOM 39 C ASN A 3 -2.554 2.030 2.756 1.00 99.99 C ATOM 40 O ASN A 3 -1.563 2.627 2.326 1.00 99.99 O ATOM 41 CB ASN A 3 -4.608 3.583 2.854 1.00 99.99 C ATOM 42 CG ASN A 3 -5.814 4.077 2.029 1.00 99.99 C ATOM 43 OD1 ASN A 3 -5.651 4.838 1.067 1.00 99.99 O ATOM 44 ND2 ASN A 3 -7.045 3.627 2.424 1.00 99.99 N ATOM 0 H ASN A 3 -5.390 1.164 2.732 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.698 2.816 1.119 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -4.944 3.248 3.835 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -3.912 4.405 3.019 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -7.881 3.919 1.918 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -7.126 3.000 3.225 1.00 99.99 H new ATOM 51 N PRO A 4 -2.403 1.063 3.745 1.00 99.99 N ATOM 52 CA PRO A 4 -1.081 0.496 4.159 1.00 99.99 C ATOM 53 C PRO A 4 -0.298 -0.346 3.112 1.00 99.99 C ATOM 54 O PRO A 4 0.922 -0.469 3.270 1.00 99.99 O ATOM 55 CB PRO A 4 -1.383 -0.335 5.429 1.00 99.99 C ATOM 56 CG PRO A 4 -2.668 0.271 6.004 1.00 99.99 C ATOM 57 CD PRO A 4 -3.433 0.720 4.757 1.00 99.99 C ATOM 0 HA PRO A 4 -0.396 1.330 4.313 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.518 -1.389 5.188 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.563 -0.274 6.145 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.234 -0.460 6.582 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.456 1.108 6.669 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.087 -0.073 4.394 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.066 1.580 4.976 1.00 99.99 H new ATOM 65 N PHE A 5 -0.978 -0.845 2.039 1.00 99.99 N ATOM 66 CA PHE A 5 -0.428 -1.424 0.833 1.00 99.99 C ATOM 67 C PHE A 5 0.194 -0.291 0.017 1.00 99.99 C ATOM 68 O PHE A 5 1.311 -0.480 -0.469 1.00 99.99 O ATOM 69 CB PHE A 5 -1.502 -2.318 0.078 1.00 99.99 C ATOM 70 CG PHE A 5 -1.314 -2.460 -1.428 1.00 99.99 C ATOM 71 CD1 PHE A 5 -0.231 -3.200 -1.955 1.00 99.99 C ATOM 72 CD2 PHE A 5 -2.120 -1.709 -2.308 1.00 99.99 C ATOM 73 CE1 PHE A 5 0.068 -3.137 -3.317 1.00 99.99 C ATOM 74 CE2 PHE A 5 -1.824 -1.656 -3.674 1.00 99.99 C ATOM 75 CZ PHE A 5 -0.723 -2.356 -4.169 1.00 99.99 C ATOM 0 H PHE A 5 -1.998 -0.840 2.019 1.00 99.99 H new ATOM 0 HA PHE A 5 0.370 -2.135 1.048 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -1.492 -3.314 0.521 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -2.490 -1.897 0.263 1.00 99.99 H new ATOM 0 HD1 PHE A 5 0.368 -3.817 -1.301 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -2.973 -1.170 -1.924 1.00 99.99 H new ATOM 0 HE1 PHE A 5 0.907 -3.689 -3.713 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -2.444 -1.077 -4.342 1.00 99.99 H new ATOM 0 HZ PHE A 5 -0.478 -2.295 -5.219 1.00 99.99 H new ATOM 85 N LYS A 6 -0.518 0.863 -0.164 1.00 99.99 N ATOM 86 CA LYS A 6 -0.114 2.032 -0.946 1.00 99.99 C ATOM 87 C LYS A 6 1.152 2.665 -0.372 1.00 99.99 C ATOM 88 O LYS A 6 2.003 3.115 -1.145 1.00 99.99 O ATOM 89 CB LYS A 6 -1.246 3.108 -1.109 1.00 99.99 C ATOM 90 CG LYS A 6 -2.459 2.659 -1.968 1.00 99.99 C ATOM 91 CD LYS A 6 -3.661 3.634 -1.941 1.00 99.99 C ATOM 92 CE LYS A 6 -4.900 3.124 -2.702 1.00 99.99 C ATOM 93 NZ LYS A 6 -6.025 4.077 -2.584 1.00 99.99 N ATOM 0 H LYS A 6 -1.436 0.990 0.263 1.00 99.99 H new ATOM 0 HA LYS A 6 0.095 1.658 -1.948 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.605 3.389 -0.119 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.814 4.003 -1.557 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -2.131 2.535 -3.000 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.793 1.681 -1.620 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -3.937 3.825 -0.904 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -3.352 4.588 -2.369 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -4.651 2.978 -3.753 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -5.199 2.153 -2.308 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -6.847 3.710 -3.105 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -6.276 4.196 -1.582 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -5.745 4.996 -2.982 1.00 99.99 H new ATOM 107 N GLU A 7 1.285 2.696 0.994 1.00 99.99 N ATOM 108 CA GLU A 7 2.420 3.163 1.776 1.00 99.99 C ATOM 109 C GLU A 7 3.639 2.281 1.487 1.00 99.99 C ATOM 110 O GLU A 7 4.736 2.815 1.321 1.00 99.99 O ATOM 111 CB GLU A 7 2.062 3.220 3.307 1.00 99.99 C ATOM 112 CG GLU A 7 2.864 4.209 4.205 1.00 99.99 C ATOM 113 CD GLU A 7 4.343 3.846 4.399 1.00 99.99 C ATOM 114 OE1 GLU A 7 4.628 2.779 5.004 1.00 99.99 O ATOM 115 OE2 GLU A 7 5.208 4.646 3.945 1.00 99.99 O ATOM 0 H GLU A 7 0.531 2.365 1.596 1.00 99.99 H new ATOM 0 HA GLU A 7 2.671 4.182 1.483 1.00 99.99 H new ATOM 0 HB2 GLU A 7 1.005 3.470 3.394 1.00 99.99 H new ATOM 0 HB3 GLU A 7 2.187 2.218 3.718 1.00 99.99 H new ATOM 0 HG2 GLU A 7 2.803 5.206 3.768 1.00 99.99 H new ATOM 0 HG3 GLU A 7 2.385 4.260 5.183 1.00 99.99 H new ATOM 122 N LEU A 8 3.444 0.924 1.446 1.00 99.99 N ATOM 123 CA LEU A 8 4.440 -0.121 1.328 1.00 99.99 C ATOM 124 C LEU A 8 5.055 -0.038 -0.059 1.00 99.99 C ATOM 125 O LEU A 8 6.277 0.044 -0.165 1.00 99.99 O ATOM 126 CB LEU A 8 3.839 -1.532 1.687 1.00 99.99 C ATOM 127 CG LEU A 8 4.765 -2.795 1.644 1.00 99.99 C ATOM 128 CD1 LEU A 8 6.024 -2.680 2.547 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.969 -4.092 1.946 1.00 99.99 C ATOM 0 H LEU A 8 2.503 0.534 1.501 1.00 99.99 H new ATOM 0 HA LEU A 8 5.240 0.023 2.054 1.00 99.99 H new ATOM 0 HB2 LEU A 8 3.424 -1.465 2.693 1.00 99.99 H new ATOM 0 HB3 LEU A 8 3.005 -1.714 1.009 1.00 99.99 H new ATOM 0 HG LEU A 8 5.139 -2.851 0.622 1.00 99.99 H new ATOM 0 HD11 LEU A 8 6.615 -3.592 2.464 1.00 99.99 H new ATOM 0 HD12 LEU A 8 6.624 -1.828 2.228 1.00 99.99 H new ATOM 0 HD13 LEU A 8 5.717 -2.539 3.583 1.00 99.99 H new ATOM 0 HD21 LEU A 8 4.642 -4.949 1.908 1.00 99.99 H new ATOM 0 HD22 LEU A 8 3.525 -4.023 2.939 1.00 99.99 H new ATOM 0 HD23 LEU A 8 3.181 -4.216 1.204 1.00 99.99 H new ATOM 141 N LYS A 9 4.203 -0.081 -1.123 1.00 99.99 N ATOM 142 CA LYS A 9 4.590 -0.192 -2.524 1.00 99.99 C ATOM 143 C LYS A 9 5.315 1.068 -2.978 1.00 99.99 C ATOM 144 O LYS A 9 6.357 0.964 -3.633 1.00 99.99 O ATOM 145 CB LYS A 9 3.428 -0.657 -3.478 1.00 99.99 C ATOM 146 CG LYS A 9 2.179 0.250 -3.669 1.00 99.99 C ATOM 147 CD LYS A 9 2.181 1.132 -4.941 1.00 99.99 C ATOM 148 CE LYS A 9 0.945 2.038 -5.127 1.00 99.99 C ATOM 149 NZ LYS A 9 0.945 3.182 -4.178 1.00 99.99 N ATOM 0 H LYS A 9 3.191 -0.036 -1.002 1.00 99.99 H new ATOM 0 HA LYS A 9 5.303 -1.013 -2.601 1.00 99.99 H new ATOM 0 HB2 LYS A 9 3.863 -0.824 -4.463 1.00 99.99 H new ATOM 0 HB3 LYS A 9 3.077 -1.623 -3.116 1.00 99.99 H new ATOM 0 HG2 LYS A 9 1.292 -0.383 -3.689 1.00 99.99 H new ATOM 0 HG3 LYS A 9 2.087 0.899 -2.798 1.00 99.99 H new ATOM 0 HD2 LYS A 9 3.071 1.761 -4.924 1.00 99.99 H new ATOM 0 HD3 LYS A 9 2.267 0.482 -5.812 1.00 99.99 H new ATOM 0 HE2 LYS A 9 0.923 2.415 -6.149 1.00 99.99 H new ATOM 0 HE3 LYS A 9 0.039 1.449 -4.985 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 -0.034 3.485 -3.999 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 1.386 2.890 -3.282 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 1.483 3.973 -4.587 1.00 99.99 H new ATOM 163 N GLY A 10 4.748 2.258 -2.626 1.00 99.99 N ATOM 164 CA GLY A 10 5.163 3.569 -3.054 1.00 99.99 C ATOM 165 C GLY A 10 6.472 3.929 -2.417 1.00 99.99 C ATOM 166 O GLY A 10 7.405 4.331 -3.121 1.00 99.99 O ATOM 0 H GLY A 10 3.945 2.298 -1.999 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.259 3.592 -4.139 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.405 4.305 -2.786 1.00 99.99 H new ATOM 170 N GLY A 11 6.526 3.824 -1.061 1.00 99.99 N ATOM 171 CA GLY A 11 7.568 4.327 -0.190 1.00 99.99 C ATOM 172 C GLY A 11 8.766 3.447 -0.340 1.00 99.99 C ATOM 173 O GLY A 11 9.841 3.923 -0.713 1.00 99.99 O ATOM 0 H GLY A 11 5.788 3.354 -0.538 1.00 99.99 H new ATOM 0 HA2 GLY A 11 7.817 5.356 -0.450 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.228 4.333 0.846 1.00 99.99 H new ATOM 177 N CYS A 12 8.588 2.129 -0.029 1.00 99.99 N ATOM 178 CA CYS A 12 9.620 1.092 -0.027 1.00 99.99 C ATOM 179 C CYS A 12 9.668 0.427 -1.425 1.00 99.99 C ATOM 180 O CYS A 12 10.723 0.572 -2.091 1.00 99.99 O ATOM 181 CB CYS A 12 9.404 0.025 1.088 1.00 99.99 C ATOM 182 SG CYS A 12 10.748 -1.189 1.215 1.00 99.99 S ATOM 183 OXT CYS A 12 8.674 -0.235 -1.840 1.00 99.99 O ATOM 0 H CYS A 12 7.674 1.763 0.236 1.00 99.99 H new ATOM 0 HA CYS A 12 10.575 1.568 0.194 1.00 99.99 H new ATOM 0 HB2 CYS A 12 9.294 0.532 2.046 1.00 99.99 H new ATOM 0 HB3 CYS A 12 8.469 -0.501 0.897 1.00 99.99 H new ATOM 0 HG CYS A 12 10.482 -2.032 2.168 1.00 99.99 H new TER 188 CYS A 12