USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 SER N :NH3+ 168:sc= 1.91 (180deg=1.49) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0333 X(o=-0.033,f=0) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.229 6.203 2.842 1.00 0.00 N ATOM 2 CA SER A 1 -5.578 5.199 1.803 1.00 0.00 C ATOM 3 C SER A 1 -4.535 4.089 1.736 1.00 0.00 C ATOM 4 O SER A 1 -3.516 4.136 2.425 1.00 0.00 O ATOM 5 CB SER A 1 -5.683 5.909 0.452 1.00 0.00 C ATOM 6 OG SER A 1 -4.815 7.028 0.394 1.00 0.00 O ATOM 0 H1 SER A 1 -5.834 7.042 2.731 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.377 5.792 3.786 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.232 6.479 2.737 1.00 0.00 H new ATOM 0 HA SER A 1 -6.532 4.737 2.059 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.436 5.212 -0.349 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.711 6.233 0.287 1.00 0.00 H new ATOM 0 HG SER A 1 -4.900 7.463 -0.480 1.00 0.00 H new ATOM 14 N TRP A 2 -4.803 3.089 0.905 1.00 0.00 N ATOM 15 CA TRP A 2 -3.896 1.959 0.746 1.00 0.00 C ATOM 16 C TRP A 2 -3.203 1.994 -0.610 1.00 0.00 C ATOM 17 O TRP A 2 -3.849 2.139 -1.648 1.00 0.00 O ATOM 18 CB TRP A 2 -4.667 0.650 0.901 1.00 0.00 C ATOM 19 CG TRP A 2 -5.007 0.354 2.324 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.248 0.263 2.883 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.074 0.130 3.374 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.137 -0.020 4.225 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.807 -0.104 4.550 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.684 0.101 3.426 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.188 -0.364 5.770 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.069 -0.153 4.630 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.819 -0.384 5.792 1.00 0.00 C ATOM 0 H TRP A 2 -5.643 3.038 0.329 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.131 2.026 1.520 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.584 0.700 0.314 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.073 -0.169 0.495 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.179 0.394 2.351 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.916 -0.147 4.872 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.098 0.275 2.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.766 -0.543 6.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.990 -0.175 4.681 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.307 -0.581 6.722 1.00 0.00 H new ATOM 38 N THR A 3 -1.885 1.844 -0.591 1.00 0.00 N ATOM 39 CA THR A 3 -1.095 1.840 -1.814 1.00 0.00 C ATOM 40 C THR A 3 -0.451 0.474 -2.007 1.00 0.00 C ATOM 41 O THR A 3 0.181 -0.057 -1.095 1.00 0.00 O ATOM 42 CB THR A 3 -0.020 2.926 -1.762 1.00 0.00 C ATOM 43 OG1 THR A 3 0.755 2.923 -2.948 1.00 0.00 O ATOM 44 CG2 THR A 3 0.929 2.773 -0.593 1.00 0.00 C ATOM 0 H THR A 3 -1.339 1.723 0.262 1.00 0.00 H new ATOM 0 HA THR A 3 -1.754 2.048 -2.657 1.00 0.00 H new ATOM 0 HB THR A 3 -0.563 3.864 -1.648 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.436 3.626 -2.896 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.666 3.575 -0.616 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.368 2.822 0.340 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.437 1.811 -0.661 1.00 0.00 H new ATOM 52 N TRP A 4 -0.622 -0.098 -3.190 1.00 0.00 N ATOM 53 CA TRP A 4 -0.065 -1.405 -3.484 1.00 0.00 C ATOM 54 C TRP A 4 1.208 -1.258 -4.313 1.00 0.00 C ATOM 55 O TRP A 4 1.218 -0.568 -5.332 1.00 0.00 O ATOM 56 CB TRP A 4 -1.133 -2.217 -4.219 1.00 0.00 C ATOM 57 CG TRP A 4 -0.637 -3.442 -4.911 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.170 -3.521 -6.185 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.587 -4.764 -4.374 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.167 -4.821 -6.482 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.079 -5.603 -5.382 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.922 -5.318 -3.137 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.098 -6.970 -5.189 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.744 -6.673 -2.944 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.238 -7.487 -3.965 1.00 0.00 C ATOM 0 H TRP A 4 -1.142 0.324 -3.959 1.00 0.00 H new ATOM 0 HA TRP A 4 0.212 -1.926 -2.567 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.901 -2.510 -3.503 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.613 -1.573 -4.955 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.077 -2.686 -6.864 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.539 -5.150 -7.373 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.314 -4.697 -2.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.486 -7.600 -5.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.999 -7.112 -1.991 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.110 -8.544 -3.784 1.00 0.00 H new ATOM 76 N GLU A 5 2.288 -1.893 -3.859 1.00 0.00 N ATOM 77 CA GLU A 5 3.565 -1.802 -4.559 1.00 0.00 C ATOM 78 C GLU A 5 4.326 -3.126 -4.558 1.00 0.00 C ATOM 79 O GLU A 5 4.697 -3.644 -3.505 1.00 0.00 O ATOM 80 CB GLU A 5 4.431 -0.711 -3.929 1.00 0.00 C ATOM 81 CG GLU A 5 5.469 -0.135 -4.879 1.00 0.00 C ATOM 82 CD GLU A 5 4.844 0.632 -6.028 1.00 0.00 C ATOM 83 OE1 GLU A 5 3.829 1.323 -5.800 1.00 0.00 O ATOM 84 OE2 GLU A 5 5.371 0.542 -7.158 1.00 0.00 O1- ATOM 0 H GLU A 5 2.303 -2.470 -3.018 1.00 0.00 H new ATOM 0 HA GLU A 5 3.345 -1.551 -5.597 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.787 0.094 -3.576 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.938 -1.120 -3.055 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.136 0.526 -4.326 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.081 -0.944 -5.277 1.00 0.00 H new ATOM 91 N ASN A 6 4.587 -3.644 -5.753 1.00 0.00 N ATOM 92 CA ASN A 6 5.342 -4.884 -5.921 1.00 0.00 C ATOM 93 C ASN A 6 4.890 -5.991 -4.968 1.00 0.00 C ATOM 94 O ASN A 6 5.712 -6.781 -4.501 1.00 0.00 O ATOM 95 CB ASN A 6 6.835 -4.615 -5.725 1.00 0.00 C ATOM 96 CG ASN A 6 7.484 -4.030 -6.964 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.015 -2.920 -6.936 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.444 -4.777 -8.061 1.00 0.00 N ATOM 0 H ASN A 6 4.284 -3.220 -6.630 1.00 0.00 H new ATOM 0 HA ASN A 6 5.150 -5.235 -6.935 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.971 -3.929 -4.889 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.337 -5.545 -5.460 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.864 -4.436 -8.926 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.993 -5.692 -8.039 1.00 0.00 H new ATOM 105 N GLY A 7 3.592 -6.071 -4.699 1.00 0.00 N ATOM 106 CA GLY A 7 3.097 -7.121 -3.825 1.00 0.00 C ATOM 107 C GLY A 7 2.950 -6.706 -2.372 1.00 0.00 C ATOM 108 O GLY A 7 2.923 -7.563 -1.488 1.00 0.00 O ATOM 0 H GLY A 7 2.881 -5.438 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.129 -7.459 -4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.774 -7.973 -3.881 1.00 0.00 H new ATOM 112 N LYS A 8 2.862 -5.406 -2.104 1.00 0.00 N ATOM 113 CA LYS A 8 2.727 -4.942 -0.725 1.00 0.00 C ATOM 114 C LYS A 8 1.787 -3.744 -0.598 1.00 0.00 C ATOM 115 O LYS A 8 1.909 -2.759 -1.328 1.00 0.00 O ATOM 116 CB LYS A 8 4.103 -4.587 -0.154 1.00 0.00 C ATOM 117 CG LYS A 8 4.509 -5.447 1.034 1.00 0.00 C ATOM 118 CD LYS A 8 4.798 -4.602 2.265 1.00 0.00 C ATOM 119 CE LYS A 8 4.327 -5.291 3.536 1.00 0.00 C ATOM 120 NZ LYS A 8 5.423 -6.058 4.191 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.881 -4.667 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 8 2.287 -5.760 -0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.851 -4.691 -0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.102 -3.540 0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.713 -6.157 1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.393 -6.030 0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.868 -4.407 2.331 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.303 -3.636 2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.940 -4.546 4.231 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.503 -5.965 3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.061 -6.513 5.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.776 -6.786 3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.199 -5.411 4.440 1.00 0.00 H new ATOM 134 N TRP A 9 0.862 -3.837 0.356 1.00 0.00 N ATOM 135 CA TRP A 9 -0.098 -2.767 0.623 1.00 0.00 C ATOM 136 C TRP A 9 0.443 -1.840 1.711 1.00 0.00 C ATOM 137 O TRP A 9 0.822 -2.296 2.789 1.00 0.00 O ATOM 138 CB TRP A 9 -1.436 -3.363 1.071 1.00 0.00 C ATOM 139 CG TRP A 9 -2.339 -3.745 -0.054 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.740 -5.002 -0.353 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.965 -2.880 -1.011 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.564 -4.992 -1.451 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.720 -3.698 -1.874 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.959 -1.497 -1.229 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.459 -3.182 -2.935 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.695 -0.987 -2.282 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.435 -1.827 -3.124 1.00 0.00 C ATOM 0 H TRP A 9 0.757 -4.651 0.962 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.251 -2.194 -0.292 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.243 -4.244 1.683 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.949 -2.641 1.706 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.453 -5.888 0.194 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.990 -5.813 -1.881 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.390 -0.841 -0.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.030 -3.828 -3.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.700 0.078 -2.459 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.998 -1.396 -3.939 1.00 0.00 H new ATOM 158 N THR A 10 0.484 -0.541 1.426 1.00 0.00 N ATOM 159 CA THR A 10 0.988 0.433 2.392 1.00 0.00 C ATOM 160 C THR A 10 -0.004 1.574 2.597 1.00 0.00 C ATOM 161 O THR A 10 -0.732 1.948 1.681 1.00 0.00 O ATOM 162 CB THR A 10 2.333 0.992 1.925 1.00 0.00 C ATOM 163 OG1 THR A 10 2.967 0.094 1.032 1.00 0.00 O ATOM 164 CG2 THR A 10 3.295 1.264 3.061 1.00 0.00 C ATOM 0 H THR A 10 0.177 -0.140 0.540 1.00 0.00 H new ATOM 0 HA THR A 10 1.121 -0.079 3.345 1.00 0.00 H new ATOM 0 HB THR A 10 2.098 1.937 1.435 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.825 0.470 0.744 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.229 1.659 2.660 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.856 1.992 3.743 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.494 0.337 3.599 1.00 0.00 H new ATOM 172 N TRP A 11 -0.026 2.125 3.807 1.00 0.00 N ATOM 173 CA TRP A 11 -0.929 3.225 4.128 1.00 0.00 C ATOM 174 C TRP A 11 -0.211 4.566 4.017 1.00 0.00 C ATOM 175 O TRP A 11 0.574 4.935 4.891 1.00 0.00 O ATOM 176 CB TRP A 11 -1.500 3.055 5.537 1.00 0.00 C ATOM 177 CG TRP A 11 -2.493 4.114 5.908 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.252 5.244 6.635 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.886 4.142 5.571 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.408 5.973 6.771 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.425 5.318 6.127 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.730 3.289 4.853 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.767 5.661 5.987 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.062 3.631 4.716 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.569 4.808 5.280 1.00 0.00 C ATOM 0 H TRP A 11 0.570 1.828 4.580 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.748 3.209 3.409 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.977 2.078 5.612 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.681 3.067 6.257 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.292 5.524 7.044 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.495 6.858 7.270 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.348 2.379 4.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.161 6.568 6.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.723 2.979 4.164 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.615 5.047 5.154 1.00 0.00 H new ATOM 196 N LYS A 12 -0.483 5.290 2.937 1.00 0.00 N ATOM 197 CA LYS A 12 0.138 6.589 2.711 1.00 0.00 C ATOM 198 C LYS A 12 -0.548 7.330 1.568 1.00 0.00 C ATOM 199 O LYS A 12 -0.459 8.553 1.465 1.00 0.00 O ATOM 200 CB LYS A 12 1.627 6.418 2.404 1.00 0.00 C ATOM 201 CG LYS A 12 2.481 7.590 2.861 1.00 0.00 C ATOM 202 CD LYS A 12 3.569 7.914 1.851 1.00 0.00 C ATOM 203 CE LYS A 12 4.827 8.429 2.533 1.00 0.00 C ATOM 204 NZ LYS A 12 5.481 9.512 1.748 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.130 4.999 2.204 1.00 0.00 H new ATOM 0 HA LYS A 12 0.027 7.180 3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.986 5.508 2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.755 6.283 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.849 8.466 3.010 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.935 7.357 3.824 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.807 7.022 1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.203 8.662 1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.575 8.802 3.526 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.528 7.606 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.334 9.835 2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.745 9.150 0.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.821 10.308 1.639 1.00 0.00 H new