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 Single : A 1 ASP N :NH3+ -175:sc= 0 (180deg=-0.0157) 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) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= -0.021 (180deg=-0.0248) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.904 -5.052 4.115 1.00 99.99 N ATOM 2 CA ASP A 1 -4.473 -3.641 3.878 1.00 99.99 C ATOM 3 C ASP A 1 -4.934 -3.147 2.511 1.00 99.99 C ATOM 4 O ASP A 1 -4.930 -3.894 1.524 1.00 99.99 O ATOM 5 CB ASP A 1 -2.918 -3.491 4.030 1.00 99.99 C ATOM 6 CG ASP A 1 -2.401 -3.909 5.415 1.00 99.99 C ATOM 7 OD1 ASP A 1 -2.760 -3.241 6.423 1.00 99.99 O ATOM 8 OD2 ASP A 1 -1.627 -4.901 5.477 1.00 99.99 O ATOM 0 H1 ASP A 1 -4.651 -5.334 5.084 1.00 99.99 H new ATOM 0 H2 ASP A 1 -5.934 -5.126 3.990 1.00 99.99 H new ATOM 0 H3 ASP A 1 -4.427 -5.679 3.436 1.00 99.99 H new ATOM 0 HA ASP A 1 -4.947 -3.019 4.638 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -2.425 -4.095 3.268 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -2.640 -2.454 3.844 1.00 99.99 H new ATOM 15 N LYS A 2 -5.357 -1.846 2.449 1.00 99.99 N ATOM 16 CA LYS A 2 -5.914 -1.146 1.287 1.00 99.99 C ATOM 17 C LYS A 2 -4.987 0.040 0.982 1.00 99.99 C ATOM 18 O LYS A 2 -4.187 -0.052 0.047 1.00 99.99 O ATOM 19 CB LYS A 2 -7.423 -0.716 1.455 1.00 99.99 C ATOM 20 CG LYS A 2 -8.456 -1.850 1.706 1.00 99.99 C ATOM 21 CD LYS A 2 -8.700 -2.814 0.517 1.00 99.99 C ATOM 22 CE LYS A 2 -9.695 -3.962 0.788 1.00 99.99 C ATOM 23 NZ LYS A 2 -11.094 -3.480 0.944 1.00 99.99 N ATOM 0 H LYS A 2 -5.307 -1.238 3.267 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.947 -1.832 0.440 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.484 -0.012 2.285 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.724 -0.177 0.557 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -8.123 -2.436 2.562 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -9.407 -1.395 1.982 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -9.064 -2.233 -0.331 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -7.745 -3.247 0.220 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -9.650 -4.678 -0.033 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -9.394 -4.493 1.691 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -11.722 -4.289 1.124 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -11.146 -2.817 1.744 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -11.394 -2.996 0.073 1.00 99.99 H new ATOM 37 N ASN A 3 -5.092 1.162 1.751 1.00 99.99 N ATOM 38 CA ASN A 3 -4.297 2.358 1.639 1.00 99.99 C ATOM 39 C ASN A 3 -2.974 2.063 2.318 1.00 99.99 C ATOM 40 O ASN A 3 -1.974 2.484 1.733 1.00 99.99 O ATOM 41 CB ASN A 3 -4.982 3.649 2.205 1.00 99.99 C ATOM 42 CG ASN A 3 -6.227 4.024 1.378 1.00 99.99 C ATOM 43 OD1 ASN A 3 -7.355 3.658 1.736 1.00 99.99 O ATOM 44 ND2 ASN A 3 -5.998 4.786 0.264 1.00 99.99 N ATOM 0 H ASN A 3 -5.782 1.230 2.499 1.00 99.99 H new ATOM 0 HA ASN A 3 -4.159 2.597 0.585 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -5.267 3.487 3.245 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -4.272 4.476 2.194 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -6.780 5.082 -0.321 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -5.046 5.057 0.019 1.00 99.99 H new ATOM 51 N PRO A 4 -2.834 1.340 3.502 1.00 99.99 N ATOM 52 CA PRO A 4 -1.512 0.880 4.031 1.00 99.99 C ATOM 53 C PRO A 4 -0.712 -0.170 3.204 1.00 99.99 C ATOM 54 O PRO A 4 0.493 -0.281 3.441 1.00 99.99 O ATOM 55 CB PRO A 4 -1.806 0.403 5.483 1.00 99.99 C ATOM 56 CG PRO A 4 -3.329 0.264 5.591 1.00 99.99 C ATOM 57 CD PRO A 4 -3.845 1.293 4.587 1.00 99.99 C ATOM 0 HA PRO A 4 -0.817 1.717 3.971 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.314 -0.548 5.687 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -1.429 1.120 6.212 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.660 -0.744 5.341 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -3.682 0.474 6.601 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.822 1.005 4.199 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -3.963 2.271 5.054 1.00 99.99 H new ATOM 65 N PHE A 5 -1.334 -0.800 2.158 1.00 99.99 N ATOM 66 CA PHE A 5 -0.731 -1.580 1.098 1.00 99.99 C ATOM 67 C PHE A 5 0.048 -0.614 0.198 1.00 99.99 C ATOM 68 O PHE A 5 1.194 -0.915 -0.136 1.00 99.99 O ATOM 69 CB PHE A 5 -1.806 -2.497 0.375 1.00 99.99 C ATOM 70 CG PHE A 5 -1.580 -2.775 -1.104 1.00 99.99 C ATOM 71 CD1 PHE A 5 -0.476 -3.532 -1.544 1.00 99.99 C ATOM 72 CD2 PHE A 5 -2.392 -2.140 -2.068 1.00 99.99 C ATOM 73 CE1 PHE A 5 -0.156 -3.597 -2.902 1.00 99.99 C ATOM 74 CE2 PHE A 5 -2.082 -2.222 -3.432 1.00 99.99 C ATOM 75 CZ PHE A 5 -0.958 -2.935 -3.845 1.00 99.99 C ATOM 0 H PHE A 5 -2.348 -0.754 2.053 1.00 99.99 H new ATOM 0 HA PHE A 5 -0.012 -2.306 1.479 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -1.847 -3.452 0.899 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -2.784 -2.029 0.488 1.00 99.99 H new ATOM 0 HD1 PHE A 5 0.128 -4.066 -0.825 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.262 -1.585 -1.751 1.00 99.99 H new ATOM 0 HE1 PHE A 5 0.709 -4.157 -3.227 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -2.712 -1.734 -4.161 1.00 99.99 H new ATOM 0 HZ PHE A 5 -0.703 -2.978 -4.894 1.00 99.99 H new ATOM 85 N LYS A 6 -0.588 0.521 -0.226 1.00 99.99 N ATOM 86 CA LYS A 6 -0.058 1.543 -1.120 1.00 99.99 C ATOM 87 C LYS A 6 1.181 2.219 -0.537 1.00 99.99 C ATOM 88 O LYS A 6 2.055 2.608 -1.313 1.00 99.99 O ATOM 89 CB LYS A 6 -1.119 2.633 -1.518 1.00 99.99 C ATOM 90 CG LYS A 6 -2.362 2.101 -2.268 1.00 99.99 C ATOM 91 CD LYS A 6 -3.452 3.166 -2.527 1.00 99.99 C ATOM 92 CE LYS A 6 -4.714 2.618 -3.217 1.00 99.99 C ATOM 93 NZ LYS A 6 -5.735 3.681 -3.380 1.00 99.99 N ATOM 0 H LYS A 6 -1.537 0.738 0.077 1.00 99.99 H new ATOM 0 HA LYS A 6 0.220 1.010 -2.029 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.451 3.141 -0.613 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.631 3.381 -2.142 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -2.044 1.683 -3.223 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.798 1.285 -1.692 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -3.737 3.617 -1.577 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -3.030 3.960 -3.143 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -4.451 2.209 -4.192 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -5.128 1.799 -2.629 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -6.576 3.286 -3.848 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -6.001 4.053 -2.446 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -5.345 4.451 -3.961 1.00 99.99 H new ATOM 107 N GLU A 7 1.271 2.360 0.823 1.00 99.99 N ATOM 108 CA GLU A 7 2.388 2.899 1.589 1.00 99.99 C ATOM 109 C GLU A 7 3.639 2.051 1.388 1.00 99.99 C ATOM 110 O GLU A 7 4.735 2.615 1.332 1.00 99.99 O ATOM 111 CB GLU A 7 2.090 3.026 3.121 1.00 99.99 C ATOM 112 CG GLU A 7 0.931 3.971 3.542 1.00 99.99 C ATOM 113 CD GLU A 7 1.103 5.437 3.110 1.00 99.99 C ATOM 114 OE1 GLU A 7 2.230 5.991 3.211 1.00 99.99 O ATOM 115 OE2 GLU A 7 0.072 6.023 2.682 1.00 99.99 O ATOM 0 H GLU A 7 0.503 2.075 1.431 1.00 99.99 H new ATOM 0 HA GLU A 7 2.550 3.907 1.206 1.00 99.99 H new ATOM 0 HB2 GLU A 7 1.871 2.030 3.506 1.00 99.99 H new ATOM 0 HB3 GLU A 7 3.000 3.366 3.615 1.00 99.99 H new ATOM 0 HG2 GLU A 7 0.000 3.590 3.122 1.00 99.99 H new ATOM 0 HG3 GLU A 7 0.829 3.936 4.627 1.00 99.99 H new ATOM 122 N LEU A 8 3.500 0.684 1.290 1.00 99.99 N ATOM 123 CA LEU A 8 4.559 -0.304 1.098 1.00 99.99 C ATOM 124 C LEU A 8 5.224 -0.075 -0.260 1.00 99.99 C ATOM 125 O LEU A 8 6.453 -0.058 -0.333 1.00 99.99 O ATOM 126 CB LEU A 8 4.092 -1.806 1.199 1.00 99.99 C ATOM 127 CG LEU A 8 3.177 -2.218 2.401 1.00 99.99 C ATOM 128 CD1 LEU A 8 2.714 -3.693 2.303 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.755 -1.886 3.800 1.00 99.99 C ATOM 0 H LEU A 8 2.582 0.244 1.350 1.00 99.99 H new ATOM 0 HA LEU A 8 5.257 -0.153 1.922 1.00 99.99 H new ATOM 0 HB2 LEU A 8 3.563 -2.053 0.278 1.00 99.99 H new ATOM 0 HB3 LEU A 8 4.985 -2.431 1.231 1.00 99.99 H new ATOM 0 HG LEU A 8 2.296 -1.583 2.305 1.00 99.99 H new ATOM 0 HD11 LEU A 8 2.082 -3.934 3.158 1.00 99.99 H new ATOM 0 HD12 LEU A 8 2.149 -3.837 1.382 1.00 99.99 H new ATOM 0 HD13 LEU A 8 3.585 -4.348 2.300 1.00 99.99 H new ATOM 0 HD21 LEU A 8 3.053 -2.207 4.569 1.00 99.99 H new ATOM 0 HD22 LEU A 8 4.704 -2.406 3.935 1.00 99.99 H new ATOM 0 HD23 LEU A 8 3.916 -0.811 3.882 1.00 99.99 H new ATOM 141 N LYS A 9 4.392 0.103 -1.333 1.00 99.99 N ATOM 142 CA LYS A 9 4.769 0.263 -2.727 1.00 99.99 C ATOM 143 C LYS A 9 5.519 1.575 -2.902 1.00 99.99 C ATOM 144 O LYS A 9 6.580 1.587 -3.531 1.00 99.99 O ATOM 145 CB LYS A 9 3.558 0.179 -3.728 1.00 99.99 C ATOM 146 CG LYS A 9 2.666 -1.096 -3.687 1.00 99.99 C ATOM 147 CD LYS A 9 3.305 -2.427 -4.168 1.00 99.99 C ATOM 148 CE LYS A 9 4.142 -3.227 -3.136 1.00 99.99 C ATOM 149 NZ LYS A 9 3.323 -3.748 -2.012 1.00 99.99 N ATOM 0 H LYS A 9 3.380 0.137 -1.211 1.00 99.99 H new ATOM 0 HA LYS A 9 5.415 -0.579 -2.978 1.00 99.99 H new ATOM 0 HB2 LYS A 9 2.916 1.042 -3.550 1.00 99.99 H new ATOM 0 HB3 LYS A 9 3.952 0.279 -4.739 1.00 99.99 H new ATOM 0 HG2 LYS A 9 2.325 -1.237 -2.661 1.00 99.99 H new ATOM 0 HG3 LYS A 9 1.780 -0.908 -4.294 1.00 99.99 H new ATOM 0 HD2 LYS A 9 2.506 -3.074 -4.528 1.00 99.99 H new ATOM 0 HD3 LYS A 9 3.945 -2.205 -5.022 1.00 99.99 H new ATOM 0 HE2 LYS A 9 4.632 -4.060 -3.640 1.00 99.99 H new ATOM 0 HE3 LYS A 9 4.930 -2.587 -2.739 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 3.935 -4.259 -1.344 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 2.862 -2.955 -1.522 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 2.598 -4.395 -2.382 1.00 99.99 H new ATOM 163 N GLY A 10 4.949 2.691 -2.354 1.00 99.99 N ATOM 164 CA GLY A 10 5.403 4.054 -2.494 1.00 99.99 C ATOM 165 C GLY A 10 6.728 4.267 -1.816 1.00 99.99 C ATOM 166 O GLY A 10 7.606 4.904 -2.412 1.00 99.99 O ATOM 0 H GLY A 10 4.113 2.627 -1.774 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.490 4.302 -3.552 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.662 4.731 -2.068 1.00 99.99 H new ATOM 170 N GLY A 11 6.855 3.765 -0.552 1.00 99.99 N ATOM 171 CA GLY A 11 7.958 3.954 0.363 1.00 99.99 C ATOM 172 C GLY A 11 9.182 3.263 -0.145 1.00 99.99 C ATOM 173 O GLY A 11 10.245 3.879 -0.251 1.00 99.99 O ATOM 0 H GLY A 11 6.125 3.182 -0.144 1.00 99.99 H new ATOM 0 HA2 GLY A 11 8.158 5.018 0.486 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.694 3.564 1.346 1.00 99.99 H new ATOM 177 N CYS A 12 9.041 1.942 -0.469 1.00 99.99 N ATOM 178 CA CYS A 12 10.099 1.029 -0.887 1.00 99.99 C ATOM 179 C CYS A 12 10.426 1.243 -2.387 1.00 99.99 C ATOM 180 O CYS A 12 9.536 1.032 -3.256 1.00 99.99 O ATOM 181 CB CYS A 12 9.767 -0.471 -0.638 1.00 99.99 C ATOM 182 SG CYS A 12 9.599 -0.896 1.127 1.00 99.99 S ATOM 183 OXT CYS A 12 11.592 1.628 -2.665 1.00 99.99 O ATOM 0 H CYS A 12 8.131 1.483 -0.437 1.00 99.99 H new ATOM 0 HA CYS A 12 10.964 1.266 -0.268 1.00 99.99 H new ATOM 0 HB2 CYS A 12 8.839 -0.720 -1.153 1.00 99.99 H new ATOM 0 HB3 CYS A 12 10.551 -1.086 -1.079 1.00 99.99 H new ATOM 0 HG CYS A 12 9.321 -2.160 1.244 1.00 99.99 H new TER 188 CYS A 12