USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 SER N :NH3+ 155:sc= 0.884 (180deg=0.464) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -37:sc= 1.09 USER MOD Single : A 7 ASN : amide:sc= -0.0005 X(o=-0.0005,f=-0.0005) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 157:sc=-0.00428 (180deg=-0.651) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.416 9.444 -0.198 1.00 0.00 N ATOM 2 CA SER A 1 -4.079 8.832 1.103 1.00 0.00 C ATOM 3 C SER A 1 -3.396 7.462 0.933 1.00 0.00 C ATOM 4 O SER A 1 -3.133 7.024 -0.193 1.00 0.00 O ATOM 5 CB SER A 1 -5.347 8.772 1.959 1.00 0.00 C ATOM 6 OG SER A 1 -6.312 7.926 1.364 1.00 0.00 O ATOM 0 H1 SER A 1 -5.209 10.106 -0.075 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.589 9.958 -0.564 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.688 8.700 -0.872 1.00 0.00 H new ATOM 0 HA SER A 1 -3.344 9.448 1.621 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.102 8.407 2.956 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.759 9.774 2.079 1.00 0.00 H new ATOM 0 HG SER A 1 -7.114 7.899 1.926 1.00 0.00 H new ATOM 14 N TRP A 2 -3.042 6.782 2.037 1.00 0.00 N ATOM 15 CA TRP A 2 -2.523 5.414 1.958 1.00 0.00 C ATOM 16 C TRP A 2 -3.658 4.382 1.925 1.00 0.00 C ATOM 17 O TRP A 2 -4.717 4.608 2.511 1.00 0.00 O ATOM 18 CB TRP A 2 -1.519 5.127 3.096 1.00 0.00 C ATOM 19 CG TRP A 2 -0.179 5.800 2.977 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.281 6.839 3.718 1.00 0.00 C ATOM 21 CD2 TRP A 2 0.933 5.405 2.119 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.577 7.145 3.334 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.032 6.283 2.354 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.134 4.359 1.193 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.248 6.165 1.663 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.345 4.234 0.486 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.391 5.147 0.704 1.00 0.00 C ATOM 0 H TRP A 2 -3.106 7.156 2.984 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.980 5.322 1.017 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.973 5.430 4.040 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.359 4.050 3.150 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.277 7.349 4.489 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.126 7.910 3.725 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.345 3.642 1.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.062 6.846 1.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.471 3.433 -0.227 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.305 5.067 0.135 1.00 0.00 H new ATOM 38 N THR A 3 -3.417 3.233 1.273 1.00 0.00 N ATOM 39 CA THR A 3 -4.410 2.178 0.996 1.00 0.00 C ATOM 40 C THR A 3 -3.764 0.793 0.904 1.00 0.00 C ATOM 41 O THR A 3 -2.612 0.698 0.484 1.00 0.00 O ATOM 42 CB THR A 3 -5.119 2.427 -0.348 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.218 2.355 -1.434 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.824 3.779 -0.431 1.00 0.00 C ATOM 0 H THR A 3 -2.492 3.003 0.910 1.00 0.00 H new ATOM 0 HA THR A 3 -5.117 2.209 1.825 1.00 0.00 H new ATOM 0 HB THR A 3 -5.867 1.636 -0.407 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.356 2.738 -1.169 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.300 3.882 -1.406 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.581 3.843 0.351 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.095 4.578 -0.297 1.00 0.00 H new ATOM 52 N TRP A 4 -4.496 -0.279 1.244 1.00 0.00 N ATOM 53 CA TRP A 4 -4.034 -1.667 1.077 1.00 0.00 C ATOM 54 C TRP A 4 -4.373 -2.226 -0.321 1.00 0.00 C ATOM 55 O TRP A 4 -5.509 -2.212 -0.789 1.00 0.00 O ATOM 56 CB TRP A 4 -4.531 -2.526 2.253 1.00 0.00 C ATOM 57 CG TRP A 4 -4.168 -3.993 2.325 1.00 0.00 C ATOM 58 CD1 TRP A 4 -4.972 -5.018 1.960 1.00 0.00 C ATOM 59 CD2 TRP A 4 -2.995 -4.630 2.937 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.380 -6.220 2.309 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.201 -6.038 2.990 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.787 -4.164 3.486 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.283 -6.927 3.577 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.839 -5.033 4.060 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.086 -6.416 4.111 1.00 0.00 C ATOM 0 H TRP A 4 -5.431 -0.207 1.645 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.945 -1.695 1.113 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.173 -2.058 3.170 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.619 -2.460 2.265 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.929 -4.914 1.471 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.774 -7.134 2.086 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.579 -3.104 3.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.494 -7.985 3.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.081 -4.636 4.462 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.362 -7.082 4.557 1.00 0.00 H new ATOM 76 N GLU A 5 -3.321 -2.674 -1.002 1.00 0.00 N ATOM 77 CA GLU A 5 -3.268 -3.319 -2.308 1.00 0.00 C ATOM 78 C GLU A 5 -3.196 -4.846 -2.105 1.00 0.00 C ATOM 79 O GLU A 5 -2.231 -5.508 -2.491 1.00 0.00 O ATOM 80 CB GLU A 5 -2.050 -2.741 -3.062 1.00 0.00 C ATOM 81 CG GLU A 5 -1.853 -3.191 -4.519 1.00 0.00 C ATOM 82 CD GLU A 5 -0.474 -2.760 -5.025 1.00 0.00 C ATOM 83 OE1 GLU A 5 0.504 -3.467 -4.693 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.416 -1.724 -5.723 1.00 0.00 O ATOM 0 H GLU A 5 -2.385 -2.583 -0.608 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.157 -3.126 -2.908 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.129 -1.654 -3.051 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.151 -3.001 -2.503 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.952 -4.274 -4.589 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.631 -2.759 -5.149 1.00 0.00 H new ATOM 91 N GLY A 6 -4.260 -5.420 -1.530 1.00 0.00 N ATOM 92 CA GLY A 6 -4.467 -6.856 -1.284 1.00 0.00 C ATOM 93 C GLY A 6 -3.504 -7.559 -0.310 1.00 0.00 C ATOM 94 O GLY A 6 -3.964 -8.332 0.527 1.00 0.00 O ATOM 0 H GLY A 6 -5.049 -4.862 -1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.481 -6.990 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.412 -7.372 -2.242 1.00 0.00 H new ATOM 98 N ASN A 7 -2.193 -7.309 -0.445 1.00 0.00 N ATOM 99 CA ASN A 7 -1.061 -7.823 0.350 1.00 0.00 C ATOM 100 C ASN A 7 0.011 -6.768 0.691 1.00 0.00 C ATOM 101 O ASN A 7 0.886 -7.056 1.508 1.00 0.00 O ATOM 102 CB ASN A 7 -0.379 -8.973 -0.427 1.00 0.00 C ATOM 103 CG ASN A 7 -1.315 -10.090 -0.865 1.00 0.00 C ATOM 104 OD1 ASN A 7 -1.769 -10.899 -0.075 1.00 0.00 O ATOM 105 ND2 ASN A 7 -1.608 -10.194 -2.149 1.00 0.00 N ATOM 0 H ASN A 7 -1.865 -6.684 -1.181 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.487 -8.156 1.296 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.107 -8.558 -1.310 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.406 -9.400 0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.212 -10.949 -2.475 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.231 -9.519 -2.814 1.00 0.00 H new ATOM 112 N LYS A 8 -0.039 -5.559 0.109 1.00 0.00 N ATOM 113 CA LYS A 8 0.922 -4.472 0.378 1.00 0.00 C ATOM 114 C LYS A 8 0.195 -3.138 0.578 1.00 0.00 C ATOM 115 O LYS A 8 -1.005 -3.079 0.346 1.00 0.00 O ATOM 116 CB LYS A 8 1.966 -4.426 -0.759 1.00 0.00 C ATOM 117 CG LYS A 8 3.343 -3.991 -0.226 1.00 0.00 C ATOM 118 CD LYS A 8 4.428 -4.081 -1.302 1.00 0.00 C ATOM 119 CE LYS A 8 4.340 -2.896 -2.268 1.00 0.00 C ATOM 120 NZ LYS A 8 4.821 -3.268 -3.608 1.00 0.00 N ATOM 0 H LYS A 8 -0.756 -5.304 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 8 1.454 -4.666 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.046 -5.409 -1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.636 -3.733 -1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.282 -2.967 0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.619 -4.619 0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.411 -4.100 -0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.321 -5.014 -1.855 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.308 -2.551 -2.332 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.931 -2.065 -1.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.750 -2.447 -4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.813 -3.575 -3.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.240 -4.045 -3.982 1.00 0.00 H new ATOM 134 N TRP A 9 0.895 -2.053 0.934 1.00 0.00 N ATOM 135 CA TRP A 9 0.324 -0.688 0.994 1.00 0.00 C ATOM 136 C TRP A 9 0.726 0.104 -0.253 1.00 0.00 C ATOM 137 O TRP A 9 1.824 -0.073 -0.780 1.00 0.00 O ATOM 138 CB TRP A 9 0.760 0.097 2.249 1.00 0.00 C ATOM 139 CG TRP A 9 0.226 -0.398 3.560 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.902 -1.201 4.405 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.047 -0.098 4.222 1.00 0.00 C ATOM 142 NE1 TRP A 9 0.144 -1.427 5.532 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.048 -0.737 5.493 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.187 0.679 3.906 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.112 -0.619 6.401 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.277 0.778 4.790 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.245 0.126 6.035 1.00 0.00 C ATOM 0 H TRP A 9 1.881 -2.091 1.192 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.758 -0.809 1.043 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.849 0.088 2.297 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.455 1.136 2.126 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.887 -1.605 4.226 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.430 -2.032 6.302 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.221 1.208 2.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.060 -1.095 7.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.144 1.359 4.510 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.088 0.198 6.707 1.00 0.00 H new ATOM 158 N THR A 10 -0.120 1.060 -0.641 1.00 0.00 N ATOM 159 CA THR A 10 0.150 2.019 -1.715 1.00 0.00 C ATOM 160 C THR A 10 -0.600 3.342 -1.530 1.00 0.00 C ATOM 161 O THR A 10 -1.673 3.389 -0.916 1.00 0.00 O ATOM 162 CB THR A 10 -0.165 1.377 -3.070 1.00 0.00 C ATOM 163 OG1 THR A 10 0.467 2.147 -4.061 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.659 1.256 -3.384 1.00 0.00 C ATOM 0 H THR A 10 -1.034 1.192 -0.207 1.00 0.00 H new ATOM 0 HA THR A 10 1.210 2.272 -1.678 1.00 0.00 H new ATOM 0 HB THR A 10 0.205 0.352 -3.040 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.285 1.759 -4.942 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.789 0.791 -4.361 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.142 0.643 -2.623 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.111 2.248 -3.391 1.00 0.00 H new ATOM 172 N TRP A 11 -0.006 4.430 -2.031 1.00 0.00 N ATOM 173 CA TRP A 11 -0.609 5.763 -2.053 1.00 0.00 C ATOM 174 C TRP A 11 -1.633 5.841 -3.196 1.00 0.00 C ATOM 175 O TRP A 11 -1.271 5.689 -4.363 1.00 0.00 O ATOM 176 CB TRP A 11 0.456 6.860 -2.191 1.00 0.00 C ATOM 177 CG TRP A 11 -0.129 8.239 -2.122 1.00 0.00 C ATOM 178 CD1 TRP A 11 -0.539 8.946 -3.197 1.00 0.00 C ATOM 179 CD2 TRP A 11 -0.433 9.068 -0.955 1.00 0.00 C ATOM 180 NE1 TRP A 11 -1.151 10.110 -2.778 1.00 0.00 N ATOM 181 CE2 TRP A 11 -1.092 10.249 -1.409 1.00 0.00 C ATOM 182 CE3 TRP A 11 -0.211 8.957 0.434 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -1.531 11.255 -0.536 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.618 9.974 1.318 1.00 0.00 C ATOM 185 CH2 TRP A 11 -1.287 11.117 0.841 1.00 0.00 C ATOM 0 H TRP A 11 0.928 4.406 -2.441 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.118 5.932 -1.104 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.198 6.743 -1.401 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.979 6.737 -3.140 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.408 8.647 -4.226 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.592 10.783 -3.404 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.279 8.078 0.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.049 12.123 -0.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.415 9.876 2.374 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.611 11.884 1.529 1.00 0.00 H new ATOM 196 N LYS A 12 -2.903 6.093 -2.859 1.00 0.00 N ATOM 197 CA LYS A 12 -4.012 6.269 -3.812 1.00 0.00 C ATOM 198 C LYS A 12 -4.911 7.428 -3.380 1.00 0.00 C ATOM 199 O LYS A 12 -4.974 8.447 -4.054 1.00 0.00 O ATOM 200 CB LYS A 12 -4.819 4.960 -3.980 1.00 0.00 C ATOM 201 CG LYS A 12 -4.173 3.905 -4.895 1.00 0.00 C ATOM 202 CD LYS A 12 -4.208 4.229 -6.402 1.00 0.00 C ATOM 203 CE LYS A 12 -5.515 3.907 -7.149 1.00 0.00 C ATOM 204 NZ LYS A 12 -6.582 4.904 -6.950 1.00 0.00 N ATOM 0 H LYS A 12 -3.199 6.183 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.589 6.515 -4.786 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.973 4.518 -2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.804 5.207 -4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.134 3.773 -4.593 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.676 2.951 -4.733 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.998 5.291 -6.526 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.397 3.685 -6.886 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.302 3.827 -8.215 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.877 2.932 -6.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.255 4.855 -7.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.081 4.706 -6.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.165 5.856 -6.909 1.00 0.00 H new HETATM 218 N NH2 A 13 -5.610 7.301 -2.259 1.00 0.00 N TER 221 NH2 A 13