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+ -118:sc= 0.125 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.19 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.304 X(o=0.3,f=-0.0064) USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= -0.0193 (180deg=-0.211) 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 -3.475 9.462 0.192 1.00 0.00 N ATOM 2 CA SER A 1 -3.445 8.427 1.241 1.00 0.00 C ATOM 3 C SER A 1 -2.699 7.168 0.792 1.00 0.00 C ATOM 4 O SER A 1 -2.261 7.044 -0.344 1.00 0.00 O ATOM 5 CB SER A 1 -4.871 8.054 1.681 1.00 0.00 C ATOM 6 OG SER A 1 -4.842 7.334 2.901 1.00 0.00 O ATOM 0 H1 SER A 1 -2.980 10.312 0.529 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.004 9.104 -0.663 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.462 9.701 -0.031 1.00 0.00 H new ATOM 0 HA SER A 1 -2.904 8.853 2.086 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.469 8.957 1.799 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.351 7.453 0.909 1.00 0.00 H new ATOM 0 HG SER A 1 -5.757 7.106 3.168 1.00 0.00 H new ATOM 14 N TRP A 2 -2.569 6.267 1.746 1.00 0.00 N ATOM 15 CA TRP A 2 -2.152 4.873 1.567 1.00 0.00 C ATOM 16 C TRP A 2 -3.345 3.988 1.221 1.00 0.00 C ATOM 17 O TRP A 2 -4.486 4.267 1.591 1.00 0.00 O ATOM 18 CB TRP A 2 -1.520 4.413 2.887 1.00 0.00 C ATOM 19 CG TRP A 2 -0.168 4.977 3.163 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.133 5.980 4.024 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.102 4.484 2.647 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.509 6.186 4.015 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.157 5.241 3.233 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.455 3.442 1.772 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.506 4.944 2.987 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.803 3.142 1.498 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.827 3.888 2.111 1.00 0.00 C ATOM 0 H TRP A 2 -2.760 6.491 2.723 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.440 4.796 0.745 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.186 4.685 3.706 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.450 3.325 2.880 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.580 6.530 4.620 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.981 6.936 4.519 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.677 2.860 1.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.288 5.517 3.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.051 2.340 0.818 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.861 3.651 1.910 1.00 0.00 H new ATOM 38 N THR A 3 -3.096 2.896 0.501 1.00 0.00 N ATOM 39 CA THR A 3 -4.067 1.855 0.153 1.00 0.00 C ATOM 40 C THR A 3 -3.411 0.475 0.244 1.00 0.00 C ATOM 41 O THR A 3 -2.277 0.299 -0.193 1.00 0.00 O ATOM 42 CB THR A 3 -4.631 2.111 -1.252 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.160 3.419 -1.301 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.774 1.154 -1.592 1.00 0.00 C ATOM 0 H THR A 3 -2.168 2.702 0.125 1.00 0.00 H new ATOM 0 HA THR A 3 -4.896 1.883 0.861 1.00 0.00 H new ATOM 0 HB THR A 3 -3.817 1.967 -1.962 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.521 3.592 -2.195 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.143 1.370 -2.594 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.412 0.127 -1.552 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.582 1.282 -0.872 1.00 0.00 H new ATOM 52 N TRP A 4 -4.073 -0.465 0.923 1.00 0.00 N ATOM 53 CA TRP A 4 -3.675 -1.874 0.999 1.00 0.00 C ATOM 54 C TRP A 4 -3.918 -2.580 -0.347 1.00 0.00 C ATOM 55 O TRP A 4 -5.058 -2.658 -0.799 1.00 0.00 O ATOM 56 CB TRP A 4 -4.463 -2.525 2.144 1.00 0.00 C ATOM 57 CG TRP A 4 -4.197 -3.975 2.445 1.00 0.00 C ATOM 58 CD1 TRP A 4 -4.983 -5.002 2.041 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.173 -4.578 3.298 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.540 -6.179 2.610 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.435 -5.972 3.406 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.055 -4.103 4.001 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.678 -6.824 4.222 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.271 -4.936 4.811 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.593 -6.297 4.941 1.00 0.00 C ATOM 0 H TRP A 4 -4.923 -0.262 1.449 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.608 -1.963 1.203 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.268 -1.954 3.052 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.525 -2.419 1.922 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.828 -4.913 1.375 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.976 -7.089 2.460 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.790 -3.060 3.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.926 -7.872 4.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.418 -4.531 5.336 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.010 -6.934 5.590 1.00 0.00 H new ATOM 76 N GLU A 5 -2.853 -3.060 -0.996 1.00 0.00 N ATOM 77 CA GLU A 5 -2.912 -3.847 -2.228 1.00 0.00 C ATOM 78 C GLU A 5 -2.139 -5.160 -2.051 1.00 0.00 C ATOM 79 O GLU A 5 -0.931 -5.163 -1.807 1.00 0.00 O ATOM 80 CB GLU A 5 -2.420 -3.037 -3.442 1.00 0.00 C ATOM 81 CG GLU A 5 -2.558 -3.818 -4.763 1.00 0.00 C ATOM 82 CD GLU A 5 -3.989 -4.297 -5.027 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.873 -3.421 -5.156 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.178 -5.530 -5.081 1.00 0.00 O ATOM 0 H GLU A 5 -1.899 -2.906 -0.668 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.953 -4.098 -2.432 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.988 -2.109 -3.511 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.376 -2.762 -3.293 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.234 -3.185 -5.589 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.890 -4.679 -4.741 1.00 0.00 H new ATOM 91 N ASN A 6 -2.880 -6.271 -2.136 1.00 0.00 N ATOM 92 CA ASN A 6 -2.442 -7.667 -2.128 1.00 0.00 C ATOM 93 C ASN A 6 -1.140 -7.940 -1.337 1.00 0.00 C ATOM 94 O ASN A 6 -0.096 -8.275 -1.907 1.00 0.00 O ATOM 95 CB ASN A 6 -2.427 -8.196 -3.573 1.00 0.00 C ATOM 96 CG ASN A 6 -2.430 -9.716 -3.610 1.00 0.00 C ATOM 97 OD1 ASN A 6 -3.441 -10.351 -3.852 1.00 0.00 O ATOM 98 ND2 ASN A 6 -1.307 -10.336 -3.320 1.00 0.00 N ATOM 0 H ASN A 6 -3.895 -6.207 -2.220 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.171 -8.240 -1.555 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.296 -7.816 -4.110 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.544 -7.820 -4.090 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.279 -11.355 -3.297 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.464 -9.798 -3.119 1.00 0.00 H new ATOM 105 N GLY A 7 -1.252 -7.872 -0.004 1.00 0.00 N ATOM 106 CA GLY A 7 -0.190 -8.206 0.946 1.00 0.00 C ATOM 107 C GLY A 7 0.556 -6.997 1.544 1.00 0.00 C ATOM 108 O GLY A 7 1.116 -7.134 2.617 1.00 0.00 O ATOM 0 H GLY A 7 -2.113 -7.573 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.622 -8.786 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.534 -8.849 0.446 1.00 0.00 H new ATOM 112 N LYS A 8 0.540 -5.840 0.870 1.00 0.00 N ATOM 113 CA LYS A 8 1.275 -4.642 1.310 1.00 0.00 C ATOM 114 C LYS A 8 0.425 -3.373 1.235 1.00 0.00 C ATOM 115 O LYS A 8 -0.694 -3.400 0.719 1.00 0.00 O ATOM 116 CB LYS A 8 2.602 -4.535 0.528 1.00 0.00 C ATOM 117 CG LYS A 8 2.443 -4.404 -0.999 1.00 0.00 C ATOM 118 CD LYS A 8 3.810 -4.476 -1.703 1.00 0.00 C ATOM 119 CE LYS A 8 3.709 -5.020 -3.133 1.00 0.00 C ATOM 120 NZ LYS A 8 3.338 -6.447 -3.150 1.00 0.00 N ATOM 0 H LYS A 8 0.018 -5.706 0.004 1.00 0.00 H new ATOM 0 HA LYS A 8 1.517 -4.748 2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.156 -3.672 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.206 -5.417 0.742 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.796 -5.199 -1.371 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.956 -3.459 -1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.255 -3.481 -1.727 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.480 -5.111 -1.123 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.969 -4.445 -3.689 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.664 -4.886 -3.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.587 -6.859 -4.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.851 -6.948 -2.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.314 -6.541 -2.994 1.00 0.00 H new ATOM 134 N TRP A 9 0.959 -2.253 1.716 1.00 0.00 N ATOM 135 CA TRP A 9 0.390 -0.923 1.484 1.00 0.00 C ATOM 136 C TRP A 9 1.145 -0.264 0.319 1.00 0.00 C ATOM 137 O TRP A 9 2.346 -0.475 0.156 1.00 0.00 O ATOM 138 CB TRP A 9 0.489 -0.023 2.736 1.00 0.00 C ATOM 139 CG TRP A 9 -0.321 -0.357 3.964 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.150 -1.001 5.057 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.675 0.074 4.309 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.821 -1.005 6.033 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.946 -0.312 5.646 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.668 0.823 3.652 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -3.134 0.026 6.300 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.865 1.180 4.295 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.100 0.781 5.618 1.00 0.00 C ATOM 0 H TRP A 9 1.807 -2.240 2.283 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.668 -1.039 1.248 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.537 0.004 3.035 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.218 0.988 2.432 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.132 -1.442 5.149 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.719 -1.467 6.937 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.506 1.131 2.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.306 -0.290 7.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.606 1.763 3.769 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.022 1.054 6.111 1.00 0.00 H new ATOM 158 N THR A 10 0.475 0.646 -0.388 1.00 0.00 N ATOM 159 CA THR A 10 1.042 1.536 -1.410 1.00 0.00 C ATOM 160 C THR A 10 0.430 2.931 -1.253 1.00 0.00 C ATOM 161 O THR A 10 -0.742 3.057 -0.911 1.00 0.00 O ATOM 162 CB THR A 10 0.847 0.958 -2.824 1.00 0.00 C ATOM 163 OG1 THR A 10 1.222 1.910 -3.800 1.00 0.00 O ATOM 164 CG2 THR A 10 -0.574 0.469 -3.131 1.00 0.00 C ATOM 0 H THR A 10 -0.526 0.792 -0.260 1.00 0.00 H new ATOM 0 HA THR A 10 2.120 1.619 -1.268 1.00 0.00 H new ATOM 0 HB THR A 10 1.491 0.079 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.095 1.529 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.613 0.080 -4.148 1.00 0.00 H new ATOM 0 HG22 THR A 10 -0.847 -0.320 -2.430 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.274 1.299 -3.033 1.00 0.00 H new ATOM 172 N TRP A 11 1.206 3.983 -1.508 1.00 0.00 N ATOM 173 CA TRP A 11 0.673 5.344 -1.576 1.00 0.00 C ATOM 174 C TRP A 11 -0.148 5.514 -2.867 1.00 0.00 C ATOM 175 O TRP A 11 0.145 4.873 -3.883 1.00 0.00 O ATOM 176 CB TRP A 11 1.839 6.342 -1.479 1.00 0.00 C ATOM 177 CG TRP A 11 1.478 7.790 -1.335 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.695 8.759 -2.255 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.879 8.461 -0.187 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.283 9.978 -1.749 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.767 9.851 -0.474 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.428 8.029 1.076 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.245 10.772 0.450 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.104 8.936 2.010 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.192 10.305 1.702 1.00 0.00 C ATOM 0 H TRP A 11 2.211 3.919 -1.672 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.001 5.539 -0.742 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.458 6.060 -0.627 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.455 6.232 -2.371 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.124 8.604 -3.234 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.352 10.861 -2.254 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.492 6.982 1.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.181 11.821 0.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.447 8.579 2.970 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.595 10.997 2.427 1.00 0.00 H new ATOM 196 N LYS A 12 -1.160 6.394 -2.832 1.00 0.00 N ATOM 197 CA LYS A 12 -2.020 6.760 -3.971 1.00 0.00 C ATOM 198 C LYS A 12 -2.348 8.261 -4.021 1.00 0.00 C ATOM 199 O LYS A 12 -2.711 8.782 -5.068 1.00 0.00 O ATOM 200 CB LYS A 12 -3.302 5.900 -3.928 1.00 0.00 C ATOM 201 CG LYS A 12 -4.075 5.914 -5.262 1.00 0.00 C ATOM 202 CD LYS A 12 -5.131 4.799 -5.336 1.00 0.00 C ATOM 203 CE LYS A 12 -4.555 3.557 -6.027 1.00 0.00 C ATOM 204 NZ LYS A 12 -5.252 2.325 -5.624 1.00 0.00 N ATOM 0 H LYS A 12 -1.413 6.890 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.470 6.555 -4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.037 4.873 -3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.952 6.264 -3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.562 6.881 -5.387 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.372 5.801 -6.088 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.466 4.541 -4.332 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.005 5.154 -5.882 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.628 3.677 -7.108 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.495 3.468 -5.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.830 1.511 -6.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.161 2.195 -4.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.258 2.397 -5.876 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.194 8.996 -2.925 1.00 0.00 N TER 221 NH2 A 13