USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 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 Set 1.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.387 USER MOD Single : A 3 THR OG1 : rot -34:sc= 0.435 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.983) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.490 8.943 1.469 1.00 0.00 N ATOM 2 CA SER A 1 -3.021 8.872 1.544 1.00 0.00 C ATOM 3 C SER A 1 -2.571 7.466 1.164 1.00 0.00 C ATOM 4 O SER A 1 -2.361 7.195 -0.020 1.00 0.00 O ATOM 5 CB SER A 1 -2.501 9.330 2.917 1.00 0.00 C ATOM 6 OG SER A 1 -3.086 8.596 3.977 1.00 0.00 O ATOM 0 H1 SER A 1 -4.805 9.900 1.727 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.799 8.726 0.500 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.905 8.253 2.127 1.00 0.00 H new ATOM 0 HA SER A 1 -2.581 9.567 0.829 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.418 9.215 2.951 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.714 10.391 3.050 1.00 0.00 H new ATOM 0 HG SER A 1 -2.729 8.915 4.832 1.00 0.00 H new ATOM 14 N TRP A 2 -2.465 6.565 2.144 1.00 0.00 N ATOM 15 CA TRP A 2 -2.202 5.146 1.967 1.00 0.00 C ATOM 16 C TRP A 2 -3.495 4.317 1.953 1.00 0.00 C ATOM 17 O TRP A 2 -4.401 4.542 2.752 1.00 0.00 O ATOM 18 CB TRP A 2 -1.256 4.680 3.090 1.00 0.00 C ATOM 19 CG TRP A 2 0.155 5.178 2.964 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.739 6.130 3.729 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.188 4.726 2.038 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.049 6.309 3.324 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.386 5.455 2.296 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.243 3.750 1.021 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.573 5.232 1.580 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.439 3.480 0.324 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.602 4.224 0.599 1.00 0.00 C ATOM 0 H TRP A 2 -2.566 6.823 3.126 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.731 4.992 0.996 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.660 5.009 4.047 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.243 3.590 3.107 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.256 6.667 4.532 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.688 6.990 3.736 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.350 3.197 0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.452 5.826 1.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.463 2.700 -0.423 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.515 4.021 0.058 1.00 0.00 H new ATOM 38 N THR A 3 -3.525 3.300 1.087 1.00 0.00 N ATOM 39 CA THR A 3 -4.573 2.278 0.940 1.00 0.00 C ATOM 40 C THR A 3 -3.923 0.896 0.830 1.00 0.00 C ATOM 41 O THR A 3 -2.768 0.776 0.416 1.00 0.00 O ATOM 42 CB THR A 3 -5.440 2.520 -0.312 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.666 2.367 -1.483 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.112 3.895 -0.361 1.00 0.00 C ATOM 0 H THR A 3 -2.765 3.156 0.422 1.00 0.00 H new ATOM 0 HA THR A 3 -5.217 2.335 1.818 1.00 0.00 H new ATOM 0 HB THR A 3 -6.232 1.774 -0.254 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.753 2.682 -1.315 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.701 3.980 -1.274 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.765 4.012 0.504 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.349 4.673 -0.348 1.00 0.00 H new ATOM 52 N TRP A 4 -4.635 -0.158 1.228 1.00 0.00 N ATOM 53 CA TRP A 4 -4.170 -1.538 1.101 1.00 0.00 C ATOM 54 C TRP A 4 -4.450 -2.095 -0.303 1.00 0.00 C ATOM 55 O TRP A 4 -5.567 -1.975 -0.804 1.00 0.00 O ATOM 56 CB TRP A 4 -4.868 -2.355 2.193 1.00 0.00 C ATOM 57 CG TRP A 4 -4.626 -3.828 2.175 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.467 -4.778 1.701 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.474 -4.536 2.709 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.931 -6.026 1.962 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.736 -5.932 2.644 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.258 -4.125 3.290 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.866 -6.879 3.198 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.347 -5.070 3.794 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.654 -6.443 3.763 1.00 0.00 C ATOM 0 H TRP A 4 -5.559 -0.077 1.652 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.089 -1.593 1.230 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.554 -1.969 3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.942 -2.184 2.114 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.405 -4.591 1.200 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.365 -6.906 1.685 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.023 -3.073 3.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.122 -7.928 3.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.406 -4.740 4.208 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.959 -7.161 4.173 1.00 0.00 H new ATOM 76 N GLU A 5 -3.454 -2.744 -0.920 1.00 0.00 N ATOM 77 CA GLU A 5 -3.559 -3.348 -2.253 1.00 0.00 C ATOM 78 C GLU A 5 -3.271 -4.853 -2.174 1.00 0.00 C ATOM 79 O GLU A 5 -2.224 -5.349 -2.600 1.00 0.00 O ATOM 80 CB GLU A 5 -2.692 -2.600 -3.287 1.00 0.00 C ATOM 81 CG GLU A 5 -2.965 -3.095 -4.721 1.00 0.00 C ATOM 82 CD GLU A 5 -1.842 -2.731 -5.691 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.872 -1.590 -6.202 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.978 -3.608 -5.919 1.00 0.00 O ATOM 0 H GLU A 5 -2.534 -2.866 -0.497 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.582 -3.243 -2.614 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.894 -1.531 -3.226 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.638 -2.740 -3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.094 -4.177 -4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.902 -2.666 -5.078 1.00 0.00 H new ATOM 91 N GLY A 6 -4.278 -5.598 -1.711 1.00 0.00 N ATOM 92 CA GLY A 6 -4.252 -7.050 -1.582 1.00 0.00 C ATOM 93 C GLY A 6 -3.320 -7.583 -0.496 1.00 0.00 C ATOM 94 O GLY A 6 -3.744 -8.429 0.285 1.00 0.00 O ATOM 0 H GLY A 6 -5.162 -5.189 -1.406 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.264 -7.400 -1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.955 -7.480 -2.539 1.00 0.00 H new ATOM 98 N ASN A 7 -2.055 -7.141 -0.496 1.00 0.00 N ATOM 99 CA ASN A 7 -1.004 -7.651 0.389 1.00 0.00 C ATOM 100 C ASN A 7 0.102 -6.648 0.784 1.00 0.00 C ATOM 101 O ASN A 7 0.913 -6.976 1.649 1.00 0.00 O ATOM 102 CB ASN A 7 -0.426 -8.910 -0.278 1.00 0.00 C ATOM 103 CG ASN A 7 0.036 -9.940 0.737 1.00 0.00 C ATOM 104 OD1 ASN A 7 -0.749 -10.696 1.284 1.00 0.00 O ATOM 105 ND2 ASN A 7 1.321 -10.024 1.001 1.00 0.00 N ATOM 0 H ASN A 7 -1.730 -6.405 -1.123 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.466 -7.871 1.352 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.182 -9.355 -0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.413 -8.629 -0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.661 -10.721 1.663 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.978 -9.392 0.544 1.00 0.00 H new ATOM 112 N LYS A 8 0.134 -5.434 0.212 1.00 0.00 N ATOM 113 CA LYS A 8 0.997 -4.329 0.665 1.00 0.00 C ATOM 114 C LYS A 8 0.207 -3.023 0.725 1.00 0.00 C ATOM 115 O LYS A 8 -0.962 -2.979 0.334 1.00 0.00 O ATOM 116 CB LYS A 8 2.294 -4.212 -0.167 1.00 0.00 C ATOM 117 CG LYS A 8 2.150 -3.600 -1.574 1.00 0.00 C ATOM 118 CD LYS A 8 3.543 -3.320 -2.162 1.00 0.00 C ATOM 119 CE LYS A 8 3.473 -2.860 -3.621 1.00 0.00 C ATOM 120 NZ LYS A 8 3.041 -1.457 -3.746 1.00 0.00 N ATOM 0 H LYS A 8 -0.447 -5.188 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 8 1.328 -4.556 1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.008 -3.611 0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.726 -5.208 -0.270 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.601 -4.282 -2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.574 -2.676 -1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.040 -2.555 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.151 -4.222 -2.096 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.453 -2.979 -4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.782 -3.501 -4.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.009 -1.192 -4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.095 -1.347 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.714 -0.841 -3.247 1.00 0.00 H new ATOM 134 N TRP A 9 0.843 -1.954 1.206 1.00 0.00 N ATOM 135 CA TRP A 9 0.256 -0.616 1.180 1.00 0.00 C ATOM 136 C TRP A 9 0.631 0.133 -0.111 1.00 0.00 C ATOM 137 O TRP A 9 1.617 -0.166 -0.784 1.00 0.00 O ATOM 138 CB TRP A 9 0.596 0.129 2.475 1.00 0.00 C ATOM 139 CG TRP A 9 -0.014 -0.458 3.721 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.586 -1.314 4.581 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.321 -0.166 4.307 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.229 -1.514 5.683 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.385 -0.767 5.599 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.432 0.607 3.907 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.450 -0.536 6.485 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.524 0.823 4.771 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.519 0.280 6.070 1.00 0.00 C ATOM 0 H TRP A 9 1.774 -1.992 1.622 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.831 -0.688 1.150 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.679 0.149 2.592 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.267 1.164 2.379 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.553 -1.771 4.431 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.002 -2.136 6.459 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.446 1.042 2.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.449 -0.978 7.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.368 1.407 4.435 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.334 0.489 6.747 1.00 0.00 H new ATOM 158 N THR A 10 -0.215 1.080 -0.511 1.00 0.00 N ATOM 159 CA THR A 10 -0.187 1.773 -1.805 1.00 0.00 C ATOM 160 C THR A 10 -0.792 3.167 -1.681 1.00 0.00 C ATOM 161 O THR A 10 -1.848 3.352 -1.074 1.00 0.00 O ATOM 162 CB THR A 10 -0.951 0.894 -2.799 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.039 -0.109 -3.185 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.491 1.611 -4.035 1.00 0.00 C ATOM 0 H THR A 10 -0.977 1.403 0.085 1.00 0.00 H new ATOM 0 HA THR A 10 0.835 1.920 -2.155 1.00 0.00 H new ATOM 0 HB THR A 10 -1.848 0.518 -2.308 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.469 -0.713 -3.826 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.014 0.897 -4.671 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.181 2.396 -3.727 1.00 0.00 H new ATOM 0 HG23 THR A 10 -0.663 2.052 -4.590 1.00 0.00 H new ATOM 172 N TRP A 11 -0.054 4.165 -2.171 1.00 0.00 N ATOM 173 CA TRP A 11 -0.445 5.569 -2.118 1.00 0.00 C ATOM 174 C TRP A 11 -1.512 5.897 -3.169 1.00 0.00 C ATOM 175 O TRP A 11 -1.399 5.487 -4.323 1.00 0.00 O ATOM 176 CB TRP A 11 0.797 6.439 -2.338 1.00 0.00 C ATOM 177 CG TRP A 11 0.590 7.917 -2.233 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.430 8.756 -3.281 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.557 8.753 -1.036 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.373 10.058 -2.823 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.436 10.114 -1.447 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.639 8.505 0.352 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.406 11.177 -0.534 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.605 9.565 1.279 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.480 10.896 0.841 1.00 0.00 C ATOM 0 H TRP A 11 0.848 4.014 -2.623 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.878 5.774 -1.139 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.555 6.146 -1.611 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.201 6.218 -3.326 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.358 8.455 -4.316 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.294 10.876 -3.427 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.729 7.489 0.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.327 12.196 -0.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.676 9.354 2.336 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.441 11.701 1.560 1.00 0.00 H new ATOM 196 N LYS A 12 -2.489 6.720 -2.776 1.00 0.00 N ATOM 197 CA LYS A 12 -3.556 7.280 -3.619 1.00 0.00 C ATOM 198 C LYS A 12 -3.668 8.810 -3.506 1.00 0.00 C ATOM 199 O LYS A 12 -4.327 9.440 -4.322 1.00 0.00 O ATOM 200 CB LYS A 12 -4.895 6.585 -3.284 1.00 0.00 C ATOM 201 CG LYS A 12 -5.340 5.503 -4.285 1.00 0.00 C ATOM 202 CD LYS A 12 -4.448 4.254 -4.364 1.00 0.00 C ATOM 203 CE LYS A 12 -5.262 3.044 -4.848 1.00 0.00 C ATOM 204 NZ LYS A 12 -4.464 2.106 -5.659 1.00 0.00 N ATOM 0 H LYS A 12 -2.563 7.032 -1.808 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.298 7.082 -4.660 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.814 6.132 -2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.675 7.344 -3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.351 5.188 -4.025 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.392 5.952 -5.277 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.616 4.436 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.019 4.043 -3.384 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.668 2.516 -3.985 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.111 3.394 -5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.930 1.958 -6.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.514 2.501 -5.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.384 1.197 -5.160 1.00 0.00 H new HETATM 218 N NH2 A 13 -3.010 9.439 -2.538 1.00 0.00 N TER 221 NH2 A 13