USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0.0808 (180deg=0.0673) USER MOD Single : A 10 SER OG : rot -41:sc= 0.0408 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.265 7.720 1.926 1.00 0.00 N ATOM 2 CA GLU A 1 -8.710 7.286 0.577 1.00 0.00 C ATOM 3 C GLU A 1 -9.815 6.194 0.654 1.00 0.00 C ATOM 4 O GLU A 1 -10.909 6.418 0.131 1.00 0.00 O ATOM 5 CB GLU A 1 -7.526 6.867 -0.339 1.00 0.00 C ATOM 6 CG GLU A 1 -6.545 8.001 -0.710 1.00 0.00 C ATOM 7 CD GLU A 1 -5.481 7.560 -1.719 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.486 6.921 -1.313 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.637 7.855 -2.924 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.528 8.448 1.831 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.074 8.112 2.449 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.881 6.904 2.444 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.161 8.158 0.104 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.967 6.074 0.157 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.931 6.444 -1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.106 8.839 -1.124 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.054 8.361 0.194 1.00 0.00 H new ATOM 17 N LEU A 2 -9.525 5.018 1.265 1.00 0.00 N ATOM 18 CA LEU A 2 -10.439 3.841 1.322 1.00 0.00 C ATOM 19 C LEU A 2 -10.445 3.087 -0.041 1.00 0.00 C ATOM 20 O LEU A 2 -9.612 2.191 -0.223 1.00 0.00 O ATOM 21 CB LEU A 2 -11.838 4.046 1.994 1.00 0.00 C ATOM 22 CG LEU A 2 -11.879 4.243 3.538 1.00 0.00 C ATOM 23 CD1 LEU A 2 -11.348 5.613 4.011 1.00 0.00 C ATOM 24 CD2 LEU A 2 -13.314 4.041 4.067 1.00 0.00 C ATOM 0 H LEU A 2 -8.637 4.855 1.740 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.003 3.172 2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.307 4.915 1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.457 3.183 1.750 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.208 3.488 3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.410 5.672 5.098 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.310 5.728 3.700 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.949 6.408 3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.327 4.182 5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.980 4.766 3.599 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.651 3.032 3.829 1.00 0.00 H new ATOM 36 N LEU A 3 -11.337 3.443 -0.996 1.00 0.00 N ATOM 37 CA LEU A 3 -11.419 2.753 -2.314 1.00 0.00 C ATOM 38 C LEU A 3 -10.350 3.365 -3.269 1.00 0.00 C ATOM 39 O LEU A 3 -10.475 4.526 -3.676 1.00 0.00 O ATOM 40 CB LEU A 3 -12.830 2.788 -2.989 1.00 0.00 C ATOM 41 CG LEU A 3 -14.142 2.739 -2.151 1.00 0.00 C ATOM 42 CD1 LEU A 3 -15.361 2.646 -3.095 1.00 0.00 C ATOM 43 CD2 LEU A 3 -14.216 1.613 -1.098 1.00 0.00 C ATOM 0 H LEU A 3 -12.010 4.201 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.226 1.698 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.871 3.699 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.868 1.949 -3.684 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.148 3.667 -1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.277 2.612 -2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.383 3.518 -3.748 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.285 1.742 -3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.169 1.669 -0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.132 0.646 -1.593 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.400 1.728 -0.385 1.00 0.00 H new ATOM 55 N GLU A 4 -9.294 2.595 -3.593 1.00 0.00 N ATOM 56 CA GLU A 4 -8.191 3.066 -4.477 1.00 0.00 C ATOM 57 C GLU A 4 -7.507 1.826 -5.124 1.00 0.00 C ATOM 58 O GLU A 4 -7.835 1.491 -6.266 1.00 0.00 O ATOM 59 CB GLU A 4 -7.248 4.077 -3.741 1.00 0.00 C ATOM 60 CG GLU A 4 -6.095 4.693 -4.568 1.00 0.00 C ATOM 61 CD GLU A 4 -6.545 5.578 -5.735 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.952 6.736 -5.497 1.00 0.00 O ATOM 63 OE2 GLU A 4 -6.487 5.118 -6.897 1.00 0.00 O ATOM 0 H GLU A 4 -9.174 1.639 -3.258 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.576 3.663 -5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.861 4.892 -3.355 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.813 3.569 -2.880 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.465 5.284 -3.903 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.476 3.886 -4.960 1.00 0.00 H new ATOM 70 N LEU A 5 -6.545 1.174 -4.426 1.00 0.00 N ATOM 71 CA LEU A 5 -5.682 0.087 -4.980 1.00 0.00 C ATOM 72 C LEU A 5 -4.739 0.558 -6.145 1.00 0.00 C ATOM 73 O LEU A 5 -4.861 1.656 -6.697 1.00 0.00 O ATOM 74 CB LEU A 5 -6.480 -1.244 -5.180 1.00 0.00 C ATOM 75 CG LEU A 5 -5.681 -2.566 -5.381 1.00 0.00 C ATOM 76 CD1 LEU A 5 -4.716 -2.900 -4.221 1.00 0.00 C ATOM 77 CD2 LEU A 5 -6.631 -3.753 -5.623 1.00 0.00 C ATOM 0 H LEU A 5 -6.340 1.387 -3.450 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.944 -0.181 -4.224 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.127 -1.376 -4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.130 -1.114 -6.046 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.064 -2.397 -6.263 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.198 -3.834 -4.437 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.987 -2.097 -4.112 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.282 -3.004 -3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.048 -4.664 -5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.292 -3.871 -4.764 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.227 -3.566 -6.516 1.00 0.00 H new ATOM 89 N ASP A 6 -3.696 -0.225 -6.464 1.00 0.00 N ATOM 90 CA ASP A 6 -2.318 0.108 -6.011 1.00 0.00 C ATOM 91 C ASP A 6 -1.829 1.575 -6.211 1.00 0.00 C ATOM 92 O ASP A 6 -1.451 1.989 -7.312 1.00 0.00 O ATOM 93 CB ASP A 6 -1.277 -0.937 -6.502 1.00 0.00 C ATOM 94 CG ASP A 6 -1.044 -1.095 -8.014 1.00 0.00 C ATOM 95 OD1 ASP A 6 -0.181 -0.383 -8.573 1.00 0.00 O ATOM 96 OD2 ASP A 6 -1.713 -1.946 -8.642 1.00 0.00 O ATOM 0 H ASP A 6 -3.767 -1.077 -7.021 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.401 0.043 -4.926 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.319 -0.689 -6.044 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.575 -1.910 -6.110 1.00 0.00 H new ATOM 101 N LYS A 7 -1.829 2.323 -5.096 1.00 0.00 N ATOM 102 CA LYS A 7 -1.039 3.568 -4.957 1.00 0.00 C ATOM 103 C LYS A 7 0.022 3.305 -3.843 1.00 0.00 C ATOM 104 O LYS A 7 -0.135 3.740 -2.699 1.00 0.00 O ATOM 105 CB LYS A 7 -2.025 4.742 -4.712 1.00 0.00 C ATOM 106 CG LYS A 7 -1.369 6.142 -4.716 1.00 0.00 C ATOM 107 CD LYS A 7 -2.367 7.313 -4.591 1.00 0.00 C ATOM 108 CE LYS A 7 -3.197 7.574 -5.863 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.112 8.716 -5.687 1.00 0.00 N ATOM 0 H LYS A 7 -2.373 2.087 -4.266 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.480 3.857 -5.847 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.799 4.715 -5.479 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.520 4.590 -3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.656 6.198 -3.893 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.801 6.261 -5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.046 7.110 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.817 8.219 -4.337 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.528 7.768 -6.701 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.771 6.682 -6.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.737 8.791 -6.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.686 8.573 -4.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.560 9.592 -5.591 1.00 0.00 H new ATOM 123 N TRP A 8 1.091 2.579 -4.236 1.00 0.00 N ATOM 124 CA TRP A 8 2.259 2.168 -3.402 1.00 0.00 C ATOM 125 C TRP A 8 2.314 0.626 -3.123 1.00 0.00 C ATOM 126 O TRP A 8 2.248 0.174 -1.979 1.00 0.00 O ATOM 127 CB TRP A 8 2.789 3.167 -2.312 1.00 0.00 C ATOM 128 CG TRP A 8 2.671 2.949 -0.786 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.705 3.360 0.088 1.00 0.00 C ATOM 130 CD2 TRP A 8 1.662 2.473 0.056 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.386 3.154 1.436 1.00 0.00 N ATOM 132 CE2 TRP A 8 2.118 2.606 1.397 1.00 0.00 C ATOM 133 CE3 TRP A 8 0.384 1.908 -0.203 1.00 0.00 C ATOM 134 CZ2 TRP A 8 1.301 2.197 2.477 1.00 0.00 C ATOM 135 CZ3 TRP A 8 -0.402 1.507 0.882 1.00 0.00 C ATOM 136 CH2 TRP A 8 0.047 1.652 2.196 1.00 0.00 C ATOM 0 H TRP A 8 1.174 2.242 -5.195 1.00 0.00 H new ATOM 0 HA TRP A 8 3.117 2.319 -4.058 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.852 3.298 -2.516 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.305 4.121 -2.518 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.639 3.786 -0.248 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.957 3.360 2.256 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.028 1.791 -1.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.640 2.304 3.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.376 1.077 0.700 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.588 1.336 3.011 1.00 0.00 H new ATOM 147 N ALA A 9 2.489 -0.176 -4.196 1.00 0.00 N ATOM 148 CA ALA A 9 2.820 -1.628 -4.106 1.00 0.00 C ATOM 149 C ALA A 9 4.177 -1.922 -4.840 1.00 0.00 C ATOM 150 O ALA A 9 5.004 -1.026 -5.040 1.00 0.00 O ATOM 151 CB ALA A 9 1.593 -2.395 -4.667 1.00 0.00 C ATOM 0 H ALA A 9 2.406 0.160 -5.155 1.00 0.00 H new ATOM 0 HA ALA A 9 2.991 -1.964 -3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.783 -3.467 -4.624 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.712 -2.159 -4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.420 -2.098 -5.702 1.00 0.00 H new ATOM 157 N SER A 10 4.404 -3.195 -5.231 1.00 0.00 N ATOM 158 CA SER A 10 5.184 -3.602 -6.443 1.00 0.00 C ATOM 159 C SER A 10 6.281 -4.688 -6.253 1.00 0.00 C ATOM 160 O SER A 10 6.496 -5.430 -7.211 1.00 0.00 O ATOM 161 CB SER A 10 5.701 -2.539 -7.465 1.00 0.00 C ATOM 162 OG SER A 10 5.545 -3.022 -8.794 1.00 0.00 O ATOM 0 H SER A 10 4.046 -3.994 -4.708 1.00 0.00 H new ATOM 0 HA SER A 10 4.303 -4.036 -6.917 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.150 -1.607 -7.342 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.750 -2.317 -7.271 1.00 0.00 H new ATOM 0 HG SER A 10 5.783 -3.972 -8.827 1.00 0.00 H new ATOM 168 N LEU A 11 7.025 -4.745 -5.125 1.00 0.00 N ATOM 169 CA LEU A 11 8.469 -5.152 -5.110 1.00 0.00 C ATOM 170 C LEU A 11 8.989 -6.331 -6.008 1.00 0.00 C ATOM 171 O LEU A 11 9.917 -6.098 -6.787 1.00 0.00 O ATOM 172 CB LEU A 11 9.014 -5.181 -3.645 1.00 0.00 C ATOM 173 CG LEU A 11 10.469 -4.660 -3.430 1.00 0.00 C ATOM 174 CD1 LEU A 11 10.666 -3.186 -3.855 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.898 -4.806 -1.955 1.00 0.00 C ATOM 0 H LEU A 11 6.656 -4.515 -4.202 1.00 0.00 H new ATOM 0 HA LEU A 11 8.926 -4.347 -5.685 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.345 -4.589 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.963 -6.208 -3.283 1.00 0.00 H new ATOM 0 HG LEU A 11 11.093 -5.281 -4.073 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.700 -2.891 -3.678 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.435 -3.079 -4.915 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.002 -2.547 -3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.916 -4.435 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.224 -4.230 -1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.858 -5.856 -1.667 1.00 0.00 H new ATOM 187 N TRP A 12 8.377 -7.536 -5.980 1.00 0.00 N ATOM 188 CA TRP A 12 8.424 -8.473 -7.146 1.00 0.00 C ATOM 189 C TRP A 12 6.946 -8.746 -7.562 1.00 0.00 C ATOM 190 O TRP A 12 6.244 -9.535 -6.922 1.00 0.00 O ATOM 191 CB TRP A 12 9.263 -9.753 -6.852 1.00 0.00 C ATOM 192 CG TRP A 12 9.434 -10.706 -8.053 1.00 0.00 C ATOM 193 CD1 TRP A 12 8.485 -11.672 -8.456 1.00 0.00 C ATOM 194 CD2 TRP A 12 10.474 -10.818 -8.967 1.00 0.00 C ATOM 195 NE1 TRP A 12 8.885 -12.360 -9.615 1.00 0.00 N ATOM 196 CE2 TRP A 12 10.125 -11.822 -9.910 1.00 0.00 C ATOM 197 CE3 TRP A 12 11.724 -10.151 -9.065 1.00 0.00 C ATOM 198 CZ2 TRP A 12 11.020 -12.163 -10.952 1.00 0.00 C ATOM 199 CZ3 TRP A 12 12.593 -10.512 -10.097 1.00 0.00 C ATOM 200 CH2 TRP A 12 12.245 -11.501 -11.027 1.00 0.00 C ATOM 0 H TRP A 12 7.850 -7.887 -5.180 1.00 0.00 H new ATOM 0 HA TRP A 12 8.954 -8.028 -7.988 1.00 0.00 H new ATOM 0 HB2 TRP A 12 10.250 -9.451 -6.503 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.790 -10.300 -6.036 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.559 -11.860 -7.934 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.379 -13.087 -10.121 1.00 0.00 H new ATOM 0 HE3 TRP A 12 11.996 -9.382 -8.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 10.759 -12.921 -11.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 13.551 -10.020 -10.180 1.00 0.00 H new ATOM 0 HH2 TRP A 12 12.938 -11.755 -11.816 1.00 0.00 H new ATOM 211 N ASN A 13 6.506 -8.059 -8.636 1.00 0.00 N ATOM 212 CA ASN A 13 5.101 -8.031 -9.133 1.00 0.00 C ATOM 213 C ASN A 13 4.030 -7.580 -8.101 1.00 0.00 C ATOM 214 O ASN A 13 3.651 -8.378 -7.213 1.00 0.00 O ATOM 215 CB ASN A 13 4.703 -9.218 -10.054 1.00 0.00 C ATOM 216 CG ASN A 13 4.468 -10.600 -9.409 1.00 0.00 C ATOM 217 OD1 ASN A 13 5.380 -11.418 -9.312 1.00 0.00 O ATOM 218 ND2 ASN A 13 3.220 -10.963 -9.160 1.00 0.00 N ATOM 219 OXT ASN A 13 3.579 -6.417 -8.170 1.00 0.00 O ATOM 0 H ASN A 13 7.132 -7.488 -9.204 1.00 0.00 H new ATOM 0 HA ASN A 13 5.105 -7.189 -9.825 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.791 -8.938 -10.581 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.484 -9.331 -10.806 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.013 -11.924 -8.887 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.465 -10.282 -9.241 1.00 0.00 H new TER 226 ASN A 13