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+ -148:sc= -0.0715 (180deg=-0.616) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 63:sc= -0.351 USER MOD Single : A 13 ASN : amide:sc= -0.462 K(o=-0.46,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.970 3.119 -16.044 1.00 0.00 N ATOM 2 CA GLU A 1 -0.435 2.615 -16.010 1.00 0.00 C ATOM 3 C GLU A 1 -0.719 1.934 -14.666 1.00 0.00 C ATOM 4 O GLU A 1 -0.937 0.739 -14.598 1.00 0.00 O ATOM 5 CB GLU A 1 -0.523 1.606 -17.158 1.00 0.00 C ATOM 6 CG GLU A 1 -0.480 2.346 -18.501 1.00 0.00 C ATOM 7 CD GLU A 1 -0.547 1.345 -19.666 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.759 0.168 -19.413 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.380 1.776 -20.795 1.00 0.00 O ATOM 0 H1 GLU A 1 1.016 3.981 -16.624 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.284 3.336 -15.077 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.590 2.392 -16.455 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.166 3.416 -16.119 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.303 0.897 -17.096 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.445 1.030 -17.079 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.314 3.045 -18.565 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.435 2.934 -18.570 1.00 0.00 H new ATOM 17 N LEU A 2 -0.715 2.691 -13.596 1.00 0.00 N ATOM 18 CA LEU A 2 -0.982 2.099 -12.251 1.00 0.00 C ATOM 19 C LEU A 2 -2.433 2.354 -11.832 1.00 0.00 C ATOM 20 O LEU A 2 -2.931 3.461 -11.923 1.00 0.00 O ATOM 21 CB LEU A 2 -0.020 2.823 -11.301 1.00 0.00 C ATOM 22 CG LEU A 2 1.351 2.127 -11.286 1.00 0.00 C ATOM 23 CD1 LEU A 2 1.198 0.690 -10.780 1.00 0.00 C ATOM 24 CD2 LEU A 2 1.945 2.110 -12.700 1.00 0.00 C ATOM 0 H LEU A 2 -0.538 3.695 -13.598 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.835 1.019 -12.243 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.096 3.861 -11.614 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.437 2.838 -10.294 1.00 0.00 H new ATOM 0 HG LEU A 2 2.019 2.676 -10.622 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.172 0.202 -10.771 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.789 0.702 -9.770 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.523 0.142 -11.438 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.916 1.615 -12.681 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.276 1.570 -13.369 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.066 3.133 -13.056 1.00 0.00 H new ATOM 36 N LEU A 3 -3.108 1.334 -11.366 1.00 0.00 N ATOM 37 CA LEU A 3 -4.526 1.500 -10.927 1.00 0.00 C ATOM 38 C LEU A 3 -4.583 2.327 -9.637 1.00 0.00 C ATOM 39 O LEU A 3 -3.662 2.312 -8.846 1.00 0.00 O ATOM 40 CB LEU A 3 -5.048 0.080 -10.679 1.00 0.00 C ATOM 41 CG LEU A 3 -5.241 -0.647 -12.012 1.00 0.00 C ATOM 42 CD1 LEU A 3 -5.520 -2.127 -11.747 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.430 -0.034 -12.756 1.00 0.00 C ATOM 0 H LEU A 3 -2.736 0.389 -11.270 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.126 2.023 -11.672 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.345 -0.471 -10.054 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.993 0.120 -10.137 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.339 -0.547 -12.616 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.658 -2.647 -12.695 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.678 -2.566 -11.212 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.423 -2.225 -11.145 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.570 -0.550 -13.706 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.331 -0.138 -12.151 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.237 1.023 -12.942 1.00 0.00 H new ATOM 55 N GLU A 4 -5.644 3.062 -9.431 1.00 0.00 N ATOM 56 CA GLU A 4 -5.732 3.912 -8.178 1.00 0.00 C ATOM 57 C GLU A 4 -5.650 3.073 -6.888 1.00 0.00 C ATOM 58 O GLU A 4 -5.193 3.559 -5.873 1.00 0.00 O ATOM 59 CB GLU A 4 -7.076 4.670 -8.218 1.00 0.00 C ATOM 60 CG GLU A 4 -6.869 6.002 -8.928 1.00 0.00 C ATOM 61 CD GLU A 4 -8.187 6.493 -9.544 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.233 5.995 -9.155 1.00 0.00 O ATOM 63 OE2 GLU A 4 -8.125 7.364 -10.395 1.00 0.00 O ATOM 0 H GLU A 4 -6.447 3.120 -10.057 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.884 4.597 -8.161 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.828 4.078 -8.739 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.446 4.835 -7.206 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.492 6.742 -8.222 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.115 5.892 -9.707 1.00 0.00 H new ATOM 70 N LEU A 5 -6.099 1.842 -6.902 1.00 0.00 N ATOM 71 CA LEU A 5 -6.056 1.005 -5.657 1.00 0.00 C ATOM 72 C LEU A 5 -4.629 0.622 -5.288 1.00 0.00 C ATOM 73 O LEU A 5 -4.288 0.466 -4.131 1.00 0.00 O ATOM 74 CB LEU A 5 -6.939 -0.229 -5.933 1.00 0.00 C ATOM 75 CG LEU A 5 -6.912 -1.185 -4.738 1.00 0.00 C ATOM 76 CD1 LEU A 5 -7.793 -0.633 -3.617 1.00 0.00 C ATOM 77 CD2 LEU A 5 -7.436 -2.548 -5.186 1.00 0.00 C ATOM 0 H LEU A 5 -6.494 1.378 -7.720 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.433 1.559 -4.797 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.963 0.086 -6.131 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.586 -0.744 -6.826 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.892 -1.287 -4.367 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.772 -1.316 -2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.419 0.343 -3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.817 -0.532 -3.976 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.422 -3.238 -4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.457 -2.443 -5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.803 -2.937 -5.984 1.00 0.00 H new ATOM 89 N ASP A 6 -3.811 0.475 -6.266 1.00 0.00 N ATOM 90 CA ASP A 6 -2.406 0.109 -6.056 1.00 0.00 C ATOM 91 C ASP A 6 -1.721 1.128 -5.184 1.00 0.00 C ATOM 92 O ASP A 6 -1.296 0.824 -4.116 1.00 0.00 O ATOM 93 CB ASP A 6 -1.783 0.117 -7.435 1.00 0.00 C ATOM 94 CG ASP A 6 -2.078 -1.199 -8.164 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.312 -2.192 -7.494 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.065 -1.190 -9.384 1.00 0.00 O ATOM 0 H ASP A 6 -4.070 0.599 -7.245 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.311 -0.858 -5.562 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.174 0.955 -8.012 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.706 0.261 -7.353 1.00 0.00 H new ATOM 101 N LYS A 7 -1.619 2.335 -5.666 1.00 0.00 N ATOM 102 CA LYS A 7 -0.954 3.473 -4.923 1.00 0.00 C ATOM 103 C LYS A 7 -0.008 2.974 -3.894 1.00 0.00 C ATOM 104 O LYS A 7 -0.392 2.703 -2.790 1.00 0.00 O ATOM 105 CB LYS A 7 -2.007 4.265 -4.221 1.00 0.00 C ATOM 106 CG LYS A 7 -3.019 3.328 -3.576 1.00 0.00 C ATOM 107 CD LYS A 7 -3.740 4.040 -2.430 1.00 0.00 C ATOM 108 CE LYS A 7 -4.913 3.182 -1.953 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.149 3.602 -0.544 1.00 0.00 N ATOM 0 H LYS A 7 -1.981 2.601 -6.582 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.407 4.075 -5.648 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.551 4.900 -3.461 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.509 4.925 -4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.743 2.995 -4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.514 2.438 -3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.048 4.219 -1.607 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.100 5.014 -2.762 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.798 3.347 -2.568 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.676 2.120 -2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.941 3.057 -0.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.292 3.427 0.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.379 4.616 -0.518 1.00 0.00 H new ATOM 123 N TRP A 8 1.180 2.796 -4.286 1.00 0.00 N ATOM 124 CA TRP A 8 2.262 2.262 -3.390 1.00 0.00 C ATOM 125 C TRP A 8 1.958 0.870 -2.844 1.00 0.00 C ATOM 126 O TRP A 8 2.864 0.087 -2.646 1.00 0.00 O ATOM 127 CB TRP A 8 2.419 3.341 -2.318 1.00 0.00 C ATOM 128 CG TRP A 8 1.426 3.268 -1.181 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.519 4.237 -0.922 1.00 0.00 C ATOM 130 CD2 TRP A 8 1.210 2.232 -0.162 1.00 0.00 C ATOM 131 NE1 TRP A 8 -0.221 3.884 0.188 1.00 0.00 N ATOM 132 CE2 TRP A 8 0.166 2.665 0.697 1.00 0.00 C ATOM 133 CE3 TRP A 8 1.805 0.983 0.113 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -0.264 1.896 1.778 1.00 0.00 C ATOM 135 CZ3 TRP A 8 1.369 0.207 1.200 1.00 0.00 C ATOM 136 CH2 TRP A 8 0.339 0.664 2.031 1.00 0.00 C ATOM 0 H TRP A 8 1.494 3.000 -5.235 1.00 0.00 H new ATOM 0 HA TRP A 8 3.199 2.091 -3.921 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.426 3.276 -1.905 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.332 4.318 -2.793 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.394 5.144 -1.494 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.966 4.458 0.584 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.603 0.620 -0.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.059 2.252 2.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.832 -0.749 1.396 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.012 0.063 2.867 1.00 0.00 H new ATOM 147 N ALA A 9 0.722 0.538 -2.621 1.00 0.00 N ATOM 148 CA ALA A 9 0.396 -0.826 -2.099 1.00 0.00 C ATOM 149 C ALA A 9 0.911 -1.908 -3.050 1.00 0.00 C ATOM 150 O ALA A 9 1.085 -3.046 -2.657 1.00 0.00 O ATOM 151 CB ALA A 9 -1.128 -0.896 -1.922 1.00 0.00 C ATOM 0 H ALA A 9 -0.081 1.147 -2.775 1.00 0.00 H new ATOM 0 HA ALA A 9 0.886 -1.004 -1.142 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.405 -1.879 -1.542 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.448 -0.130 -1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.614 -0.729 -2.883 1.00 0.00 H new ATOM 157 N SER A 10 1.205 -1.559 -4.277 1.00 0.00 N ATOM 158 CA SER A 10 1.768 -2.567 -5.224 1.00 0.00 C ATOM 159 C SER A 10 3.293 -2.603 -5.050 1.00 0.00 C ATOM 160 O SER A 10 4.045 -2.430 -5.989 1.00 0.00 O ATOM 161 CB SER A 10 1.405 -2.070 -6.621 1.00 0.00 C ATOM 162 OG SER A 10 1.335 -0.648 -6.635 1.00 0.00 O ATOM 0 H SER A 10 1.080 -0.623 -4.662 1.00 0.00 H new ATOM 0 HA SER A 10 1.379 -3.571 -5.052 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.149 -2.412 -7.341 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.448 -2.491 -6.927 1.00 0.00 H new ATOM 0 HG SER A 10 2.216 -0.275 -6.421 1.00 0.00 H new ATOM 168 N LEU A 11 3.739 -2.801 -3.838 1.00 0.00 N ATOM 169 CA LEU A 11 5.195 -2.826 -3.543 1.00 0.00 C ATOM 170 C LEU A 11 5.849 -4.070 -4.160 1.00 0.00 C ATOM 171 O LEU A 11 5.242 -5.122 -4.211 1.00 0.00 O ATOM 172 CB LEU A 11 5.388 -2.944 -2.002 1.00 0.00 C ATOM 173 CG LEU A 11 4.208 -2.469 -1.136 1.00 0.00 C ATOM 174 CD1 LEU A 11 3.266 -3.646 -0.850 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.758 -1.956 0.195 1.00 0.00 C ATOM 0 H LEU A 11 3.140 -2.949 -3.026 1.00 0.00 H new ATOM 0 HA LEU A 11 5.643 -1.919 -3.949 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.594 -3.987 -1.760 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.272 -2.372 -1.722 1.00 0.00 H new ATOM 0 HG LEU A 11 3.664 -1.684 -1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.432 -3.304 -0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.885 -4.044 -1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.810 -4.427 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.934 -1.615 0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.291 -2.760 0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.441 -1.127 0.011 1.00 0.00 H new ATOM 187 N TRP A 12 7.116 -3.992 -4.532 1.00 0.00 N ATOM 188 CA TRP A 12 7.838 -5.205 -5.030 1.00 0.00 C ATOM 189 C TRP A 12 7.020 -5.965 -6.082 1.00 0.00 C ATOM 190 O TRP A 12 6.984 -7.181 -6.096 1.00 0.00 O ATOM 191 CB TRP A 12 8.038 -6.039 -3.748 1.00 0.00 C ATOM 192 CG TRP A 12 8.610 -5.190 -2.632 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.411 -4.127 -2.822 1.00 0.00 C ATOM 194 CD2 TRP A 12 8.417 -5.291 -1.185 1.00 0.00 C ATOM 195 NE1 TRP A 12 9.756 -3.585 -1.600 1.00 0.00 N ATOM 196 CE2 TRP A 12 9.168 -4.266 -0.559 1.00 0.00 C ATOM 197 CE3 TRP A 12 7.688 -6.166 -0.362 1.00 0.00 C ATOM 198 CZ2 TRP A 12 9.192 -4.116 0.827 1.00 0.00 C ATOM 199 CZ3 TRP A 12 7.707 -6.015 1.034 1.00 0.00 C ATOM 200 CH2 TRP A 12 8.460 -4.993 1.628 1.00 0.00 C ATOM 0 H TRP A 12 7.674 -3.138 -4.509 1.00 0.00 H new ATOM 0 HA TRP A 12 8.774 -4.966 -5.535 1.00 0.00 H new ATOM 0 HB2 TRP A 12 7.085 -6.464 -3.434 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.707 -6.874 -3.954 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.735 -3.754 -3.783 1.00 0.00 H new ATOM 0 HE1 TRP A 12 10.371 -2.779 -1.483 1.00 0.00 H new ATOM 0 HE3 TRP A 12 7.108 -6.961 -0.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 9.774 -3.326 1.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 7.137 -6.691 1.654 1.00 0.00 H new ATOM 0 HH2 TRP A 12 8.474 -4.885 2.702 1.00 0.00 H new ATOM 211 N ASN A 13 6.363 -5.248 -6.958 1.00 0.00 N ATOM 212 CA ASN A 13 5.541 -5.913 -8.013 1.00 0.00 C ATOM 213 C ASN A 13 5.938 -5.393 -9.397 1.00 0.00 C ATOM 214 O ASN A 13 5.400 -5.891 -10.372 1.00 0.00 O ATOM 215 CB ASN A 13 4.095 -5.532 -7.686 1.00 0.00 C ATOM 216 CG ASN A 13 3.126 -6.440 -8.451 1.00 0.00 C ATOM 217 OD1 ASN A 13 3.538 -7.280 -9.230 1.00 0.00 O ATOM 218 ND2 ASN A 13 1.843 -6.307 -8.257 1.00 0.00 N ATOM 219 OXT ASN A 13 6.774 -4.505 -9.458 1.00 0.00 O ATOM 0 H ASN A 13 6.361 -4.228 -6.988 1.00 0.00 H new ATOM 0 HA ASN A 13 5.682 -6.994 -8.030 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.920 -5.622 -6.614 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.916 -4.490 -7.952 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.187 -6.906 -8.758 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.496 -5.604 -7.605 1.00 0.00 H new TER 226 ASN A 13