USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 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 Set 1.1: A 3 THR OG1 : rot 70:sc= 1.16 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -130:sc= 0.098 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.129 USER MOD Single : A 6 ASN : amide:sc= -0.338 X(o=-0.34,f=-0.083) USER MOD Single : A 8 LYS NZ :NH3+ -134:sc= -0.267 (180deg=-3.22!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.927 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.683 3.053 3.533 1.00 0.00 N ATOM 2 CA SER A 1 6.456 2.578 4.225 1.00 0.00 C ATOM 3 C SER A 1 5.487 1.927 3.243 1.00 0.00 C ATOM 4 O SER A 1 5.819 1.716 2.077 1.00 0.00 O ATOM 5 CB SER A 1 5.791 3.772 4.912 1.00 0.00 C ATOM 6 OG SER A 1 4.614 3.377 5.595 1.00 0.00 O ATOM 0 H1 SER A 1 8.523 2.708 4.040 1.00 0.00 H new ATOM 0 H2 SER A 1 7.694 2.691 2.558 1.00 0.00 H new ATOM 0 H3 SER A 1 7.691 4.093 3.516 1.00 0.00 H new ATOM 0 HA SER A 1 6.730 1.825 4.964 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.489 4.225 5.616 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.547 4.533 4.170 1.00 0.00 H new ATOM 0 HG SER A 1 4.209 4.158 6.027 1.00 0.00 H new ATOM 14 N TRP A 2 4.288 1.612 3.723 1.00 0.00 N ATOM 15 CA TRP A 2 3.271 0.986 2.887 1.00 0.00 C ATOM 16 C TRP A 2 2.143 1.964 2.581 1.00 0.00 C ATOM 17 O TRP A 2 1.854 2.856 3.378 1.00 0.00 O ATOM 18 CB TRP A 2 2.727 -0.271 3.571 1.00 0.00 C ATOM 19 CG TRP A 2 3.477 -1.504 3.172 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.498 -2.102 3.852 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.281 -2.275 1.981 1.00 0.00 C ATOM 22 NE1 TRP A 2 4.952 -3.196 3.156 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.221 -3.323 2.003 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.403 -2.183 0.899 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.307 -4.266 0.981 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.489 -3.113 -0.110 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.436 -4.144 -0.069 1.00 0.00 C ATOM 0 H TRP A 2 3.997 1.780 4.686 1.00 0.00 H new ATOM 0 HA TRP A 2 3.730 0.697 1.941 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.784 -0.147 4.652 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.673 -0.392 3.319 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.892 -1.764 4.799 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.709 -3.813 3.449 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.668 -1.393 0.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.034 -5.064 1.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.813 -3.047 -0.950 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.480 -4.856 -0.880 1.00 0.00 H new ATOM 38 N THR A 3 1.508 1.799 1.421 1.00 0.00 N ATOM 39 CA THR A 3 0.416 2.688 1.030 1.00 0.00 C ATOM 40 C THR A 3 -0.896 1.923 0.910 1.00 0.00 C ATOM 41 O THR A 3 -1.012 0.988 0.122 1.00 0.00 O ATOM 42 CB THR A 3 0.741 3.375 -0.298 1.00 0.00 C ATOM 43 OG1 THR A 3 2.136 3.356 -0.544 1.00 0.00 O ATOM 44 CG2 THR A 3 0.285 4.817 -0.354 1.00 0.00 C ATOM 0 H THR A 3 1.727 1.068 0.744 1.00 0.00 H new ATOM 0 HA THR A 3 0.303 3.444 1.807 1.00 0.00 H new ATOM 0 HB THR A 3 0.198 2.810 -1.056 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.422 2.439 -0.737 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.547 5.244 -1.322 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.795 4.863 -0.217 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.775 5.385 0.437 1.00 0.00 H new ATOM 52 N TRP A 4 -1.882 2.330 1.698 1.00 0.00 N ATOM 53 CA TRP A 4 -3.190 1.686 1.688 1.00 0.00 C ATOM 54 C TRP A 4 -4.142 2.434 0.759 1.00 0.00 C ATOM 55 O TRP A 4 -4.383 3.628 0.937 1.00 0.00 O ATOM 56 CB TRP A 4 -3.756 1.656 3.109 1.00 0.00 C ATOM 57 CG TRP A 4 -4.865 0.690 3.316 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.025 0.924 3.970 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.901 -0.659 2.893 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.807 -0.208 3.963 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.128 -1.200 3.303 1.00 0.00 C ATOM 62 CE3 TRP A 4 -4.008 -1.451 2.199 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.483 -2.518 3.033 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.349 -2.762 1.928 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.581 -3.286 2.343 1.00 0.00 C ATOM 0 H TRP A 4 -1.801 3.106 2.355 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.082 0.665 1.322 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.949 1.416 3.802 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.110 2.655 3.366 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.298 1.862 4.430 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.735 -0.295 4.378 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.059 -1.052 1.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.432 -2.920 3.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.657 -3.392 1.389 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.824 -4.313 2.115 1.00 0.00 H new ATOM 76 N GLU A 5 -4.674 1.732 -0.238 1.00 0.00 N ATOM 77 CA GLU A 5 -5.588 2.348 -1.193 1.00 0.00 C ATOM 78 C GLU A 5 -6.743 1.417 -1.557 1.00 0.00 C ATOM 79 O GLU A 5 -6.545 0.377 -2.185 1.00 0.00 O ATOM 80 CB GLU A 5 -4.832 2.752 -2.460 1.00 0.00 C ATOM 81 CG GLU A 5 -5.341 4.039 -3.087 1.00 0.00 C ATOM 82 CD GLU A 5 -4.805 5.277 -2.395 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.660 5.230 -1.898 1.00 0.00 O ATOM 84 OE2 GLU A 5 -5.529 6.293 -2.350 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.489 0.743 -0.404 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.009 3.234 -0.718 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.775 2.867 -2.221 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.908 1.947 -3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.057 4.063 -4.139 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.430 4.050 -3.051 1.00 0.00 H new ATOM 91 N ASN A 6 -7.953 1.816 -1.176 1.00 0.00 N ATOM 92 CA ASN A 6 -9.159 1.045 -1.473 1.00 0.00 C ATOM 93 C ASN A 6 -8.994 -0.443 -1.156 1.00 0.00 C ATOM 94 O ASN A 6 -9.374 -1.301 -1.954 1.00 0.00 O ATOM 95 CB ASN A 6 -9.544 1.228 -2.943 1.00 0.00 C ATOM 96 CG ASN A 6 -10.601 2.297 -3.126 1.00 0.00 C ATOM 97 OD1 ASN A 6 -10.459 3.193 -3.959 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.671 2.208 -2.345 1.00 0.00 N ATOM 0 H ASN A 6 -8.126 2.676 -0.656 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.954 1.425 -0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.658 1.493 -3.519 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.912 0.283 -3.341 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.417 2.899 -2.422 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.747 1.448 -1.668 1.00 0.00 H new ATOM 105 N GLY A 7 -8.446 -0.748 0.015 1.00 0.00 N ATOM 106 CA GLY A 7 -8.272 -2.134 0.405 1.00 0.00 C ATOM 107 C GLY A 7 -7.047 -2.786 -0.211 1.00 0.00 C ATOM 108 O GLY A 7 -6.950 -4.013 -0.248 1.00 0.00 O ATOM 0 H GLY A 7 -8.121 -0.064 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.197 -2.191 1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.159 -2.699 0.116 1.00 0.00 H new ATOM 112 N LYS A 8 -6.110 -1.978 -0.701 1.00 0.00 N ATOM 113 CA LYS A 8 -4.901 -2.513 -1.315 1.00 0.00 C ATOM 114 C LYS A 8 -3.654 -1.789 -0.813 1.00 0.00 C ATOM 115 O LYS A 8 -3.654 -0.573 -0.638 1.00 0.00 O ATOM 116 CB LYS A 8 -5.001 -2.398 -2.836 1.00 0.00 C ATOM 117 CG LYS A 8 -3.935 -3.180 -3.591 1.00 0.00 C ATOM 118 CD LYS A 8 -3.748 -4.594 -3.047 1.00 0.00 C ATOM 119 CE LYS A 8 -5.071 -5.332 -2.880 1.00 0.00 C ATOM 120 NZ LYS A 8 -5.285 -5.781 -1.474 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.165 -0.960 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.812 -3.562 -1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.984 -2.747 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.931 -1.347 -3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.207 -3.233 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.988 -2.644 -3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.103 -5.158 -3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.238 -4.546 -2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.891 -4.680 -3.181 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.091 -6.196 -3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.611 -6.769 -1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.391 -5.709 -0.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.002 -5.178 -1.023 1.00 0.00 H new ATOM 134 N TRP A 9 -2.594 -2.555 -0.580 1.00 0.00 N ATOM 135 CA TRP A 9 -1.332 -2.011 -0.094 1.00 0.00 C ATOM 136 C TRP A 9 -0.356 -1.767 -1.239 1.00 0.00 C ATOM 137 O TRP A 9 -0.283 -2.551 -2.185 1.00 0.00 O ATOM 138 CB TRP A 9 -0.717 -2.985 0.899 1.00 0.00 C ATOM 139 CG TRP A 9 -1.155 -2.764 2.293 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.747 -3.668 3.086 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.020 -1.573 3.050 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.997 -3.123 4.325 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.555 -1.824 4.324 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.496 -0.319 2.770 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.576 -0.854 5.321 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.514 0.642 3.752 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.050 0.373 5.015 1.00 0.00 C ATOM 0 H TRP A 9 -2.585 -3.565 -0.722 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.532 -1.055 0.390 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.973 -4.002 0.603 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.369 -2.903 0.851 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.993 -4.679 2.795 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.436 -3.603 5.110 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.081 -0.102 1.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.990 -1.060 6.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.108 1.621 3.545 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.049 1.150 5.766 1.00 0.00 H new ATOM 158 N THR A 10 0.400 -0.681 -1.139 1.00 0.00 N ATOM 159 CA THR A 10 1.384 -0.337 -2.156 1.00 0.00 C ATOM 160 C THR A 10 2.742 -0.083 -1.515 1.00 0.00 C ATOM 161 O THR A 10 2.871 0.755 -0.622 1.00 0.00 O ATOM 162 CB THR A 10 0.933 0.893 -2.948 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.380 1.278 -2.580 1.00 0.00 O ATOM 164 CG2 THR A 10 0.943 0.671 -4.444 1.00 0.00 C ATOM 0 H THR A 10 0.350 -0.022 -0.362 1.00 0.00 H new ATOM 0 HA THR A 10 1.474 -1.177 -2.845 1.00 0.00 H new ATOM 0 HB THR A 10 1.653 1.674 -2.704 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.647 2.067 -3.097 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.613 1.579 -4.949 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.953 0.422 -4.768 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.269 -0.148 -4.695 1.00 0.00 H new ATOM 172 N TRP A 11 3.753 -0.814 -1.968 1.00 0.00 N ATOM 173 CA TRP A 11 5.098 -0.668 -1.429 1.00 0.00 C ATOM 174 C TRP A 11 5.893 0.372 -2.210 1.00 0.00 C ATOM 175 O TRP A 11 5.644 0.600 -3.393 1.00 0.00 O ATOM 176 CB TRP A 11 5.830 -2.011 -1.453 1.00 0.00 C ATOM 177 CG TRP A 11 7.248 -1.921 -0.978 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.373 -2.228 -1.687 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.691 -1.486 0.312 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.490 -2.016 -0.914 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.097 -1.560 0.317 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.035 -1.043 1.463 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.856 -1.206 1.430 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.789 -0.692 2.565 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.187 -0.774 2.542 1.00 0.00 C ATOM 0 H TRP A 11 3.667 -1.513 -2.706 1.00 0.00 H new ATOM 0 HA TRP A 11 5.010 -0.328 -0.397 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.290 -2.723 -0.829 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.819 -2.405 -2.469 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.384 -2.585 -2.706 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.454 -2.173 -1.209 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.957 -0.976 1.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.934 -1.270 1.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.292 -0.348 3.460 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.748 -0.490 3.420 1.00 0.00 H new ATOM 196 N LYS A 12 6.854 0.997 -1.537 1.00 0.00 N ATOM 197 CA LYS A 12 7.691 2.011 -2.166 1.00 0.00 C ATOM 198 C LYS A 12 8.872 2.373 -1.270 1.00 0.00 C ATOM 199 O LYS A 12 9.209 1.636 -0.343 1.00 0.00 O ATOM 200 CB LYS A 12 6.867 3.263 -2.476 1.00 0.00 C ATOM 201 CG LYS A 12 6.335 3.304 -3.900 1.00 0.00 C ATOM 202 CD LYS A 12 4.827 3.503 -3.928 1.00 0.00 C ATOM 203 CE LYS A 12 4.462 4.975 -4.029 1.00 0.00 C ATOM 204 NZ LYS A 12 4.140 5.559 -2.698 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.072 0.819 -0.557 1.00 0.00 H new ATOM 0 HA LYS A 12 8.078 1.600 -3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.028 3.317 -1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.483 4.145 -2.301 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.820 4.113 -4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.590 2.376 -4.411 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.403 2.963 -4.775 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.386 3.079 -3.026 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.290 5.525 -4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.606 5.092 -4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.896 6.564 -2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.333 5.051 -2.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.965 5.470 -2.071 1.00 0.00 H new HETATM 218 N NH2 A 13 9.431 3.562 -1.462 1.00 0.00 N TER 219 NH2 A 13