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+ 159:sc= 1.8 (180deg=1.29) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -125:sc= 0.0387 USER MOD Single : A 6 ASN : amide:sc=-0.00282 X(o=-0.0028,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 -5.168 6.365 3.046 1.00 0.00 N ATOM 2 CA SER A 1 -5.697 5.242 2.227 1.00 0.00 C ATOM 3 C SER A 1 -4.657 4.140 2.064 1.00 0.00 C ATOM 4 O SER A 1 -3.562 4.216 2.622 1.00 0.00 O ATOM 5 CB SER A 1 -6.111 5.786 0.858 1.00 0.00 C ATOM 6 OG SER A 1 -7.490 6.113 0.835 1.00 0.00 O ATOM 0 H1 SER A 1 -5.721 7.225 2.855 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.241 6.123 4.055 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.171 6.534 2.801 1.00 0.00 H new ATOM 0 HA SER A 1 -6.559 4.807 2.733 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.520 6.671 0.621 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.897 5.044 0.089 1.00 0.00 H new ATOM 0 HG SER A 1 -7.729 6.460 -0.050 1.00 0.00 H new ATOM 14 N TRP A 2 -5.012 3.115 1.301 1.00 0.00 N ATOM 15 CA TRP A 2 -4.119 1.988 1.065 1.00 0.00 C ATOM 16 C TRP A 2 -3.595 1.986 -0.365 1.00 0.00 C ATOM 17 O TRP A 2 -4.363 2.092 -1.321 1.00 0.00 O ATOM 18 CB TRP A 2 -4.851 0.680 1.352 1.00 0.00 C ATOM 19 CG TRP A 2 -4.961 0.400 2.813 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.097 0.322 3.565 1.00 0.00 C ATOM 21 CD2 TRP A 2 -3.873 0.182 3.702 1.00 0.00 C ATOM 22 NE1 TRP A 2 -5.774 0.052 4.874 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.410 -0.037 4.982 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.494 0.146 3.530 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -3.604 -0.289 6.090 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -1.695 -0.099 4.622 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.249 -0.315 5.891 1.00 0.00 C ATOM 0 H TRP A 2 -5.915 3.041 0.833 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.266 2.085 1.736 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.849 0.722 0.917 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.326 -0.142 0.866 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.101 0.453 3.188 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.439 -0.063 5.639 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.058 0.308 2.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.031 -0.457 7.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.622 -0.125 4.500 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.595 -0.506 6.729 1.00 0.00 H new ATOM 38 N THR A 3 -2.283 1.849 -0.501 1.00 0.00 N ATOM 39 CA THR A 3 -1.645 1.812 -1.808 1.00 0.00 C ATOM 40 C THR A 3 -0.858 0.518 -1.957 1.00 0.00 C ATOM 41 O THR A 3 -0.065 0.164 -1.087 1.00 0.00 O ATOM 42 CB THR A 3 -0.718 3.016 -1.987 1.00 0.00 C ATOM 43 OG1 THR A 3 0.009 2.913 -3.199 1.00 0.00 O ATOM 44 CG2 THR A 3 0.283 3.173 -0.863 1.00 0.00 C ATOM 0 H THR A 3 -1.637 1.761 0.284 1.00 0.00 H new ATOM 0 HA THR A 3 -2.416 1.855 -2.578 1.00 0.00 H new ATOM 0 HB THR A 3 -1.373 3.887 -1.992 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.968 2.985 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.909 4.045 -1.052 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.247 3.304 0.080 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.909 2.283 -0.806 1.00 0.00 H new ATOM 52 N TRP A 4 -1.085 -0.194 -3.053 1.00 0.00 N ATOM 53 CA TRP A 4 -0.398 -1.451 -3.286 1.00 0.00 C ATOM 54 C TRP A 4 0.907 -1.202 -4.038 1.00 0.00 C ATOM 55 O TRP A 4 0.920 -0.545 -5.080 1.00 0.00 O ATOM 56 CB TRP A 4 -1.344 -2.366 -4.068 1.00 0.00 C ATOM 57 CG TRP A 4 -0.700 -3.540 -4.726 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.010 -3.541 -5.898 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.719 -4.891 -4.263 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.404 -4.818 -6.198 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.020 -5.665 -5.205 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.260 -5.519 -3.140 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.148 -7.040 -5.058 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.091 -6.882 -2.993 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.392 -7.630 -3.948 1.00 0.00 C ATOM 0 H TRP A 4 -1.736 0.078 -3.789 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.134 -1.933 -2.345 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.115 -2.729 -3.388 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.847 -1.773 -4.832 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.184 -2.668 -6.504 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.938 -5.091 -7.023 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.801 -4.949 -2.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.685 -7.620 -5.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.505 -7.379 -2.128 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.277 -8.694 -3.806 1.00 0.00 H new ATOM 76 N GLU A 5 2.006 -1.718 -3.493 1.00 0.00 N ATOM 77 CA GLU A 5 3.318 -1.533 -4.106 1.00 0.00 C ATOM 78 C GLU A 5 4.197 -2.775 -3.977 1.00 0.00 C ATOM 79 O GLU A 5 4.219 -3.428 -2.934 1.00 0.00 O ATOM 80 CB GLU A 5 4.027 -0.333 -3.476 1.00 0.00 C ATOM 81 CG GLU A 5 3.376 1.000 -3.809 1.00 0.00 C ATOM 82 CD GLU A 5 3.985 2.154 -3.037 1.00 0.00 C ATOM 83 OE1 GLU A 5 3.236 3.085 -2.673 1.00 0.00 O ATOM 84 OE2 GLU A 5 5.210 2.127 -2.795 1.00 0.00 O1- ATOM 0 H GLU A 5 2.014 -2.265 -2.632 1.00 0.00 H new ATOM 0 HA GLU A 5 3.155 -1.353 -5.169 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.045 -0.459 -2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.064 -0.316 -3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.473 1.191 -4.878 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.310 0.944 -3.591 1.00 0.00 H new ATOM 91 N ASN A 6 4.945 -3.071 -5.035 1.00 0.00 N ATOM 92 CA ASN A 6 5.864 -4.207 -5.046 1.00 0.00 C ATOM 93 C ASN A 6 5.228 -5.469 -4.469 1.00 0.00 C ATOM 94 O ASN A 6 5.899 -6.262 -3.808 1.00 0.00 O ATOM 95 CB ASN A 6 7.133 -3.863 -4.264 1.00 0.00 C ATOM 96 CG ASN A 6 8.390 -4.347 -4.961 1.00 0.00 C ATOM 97 OD1 ASN A 6 9.056 -5.271 -4.494 1.00 0.00 O ATOM 98 ND2 ASN A 6 8.721 -3.724 -6.086 1.00 0.00 N ATOM 0 H ASN A 6 4.933 -2.536 -5.903 1.00 0.00 H new ATOM 0 HA ASN A 6 6.115 -4.411 -6.087 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.190 -2.783 -4.126 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.077 -4.309 -3.271 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.556 -4.007 -6.599 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.140 -2.963 -6.437 1.00 0.00 H new ATOM 105 N GLY A 7 3.943 -5.660 -4.730 1.00 0.00 N ATOM 106 CA GLY A 7 3.262 -6.840 -4.234 1.00 0.00 C ATOM 107 C GLY A 7 2.872 -6.742 -2.769 1.00 0.00 C ATOM 108 O GLY A 7 2.646 -7.763 -2.119 1.00 0.00 O ATOM 0 H GLY A 7 3.361 -5.023 -5.274 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.365 -7.010 -4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.907 -7.708 -4.373 1.00 0.00 H new ATOM 112 N LYS A 8 2.797 -5.524 -2.238 1.00 0.00 N ATOM 113 CA LYS A 8 2.436 -5.335 -0.834 1.00 0.00 C ATOM 114 C LYS A 8 1.599 -4.074 -0.626 1.00 0.00 C ATOM 115 O LYS A 8 1.842 -3.041 -1.250 1.00 0.00 O ATOM 116 CB LYS A 8 3.698 -5.267 0.029 1.00 0.00 C ATOM 117 CG LYS A 8 4.591 -4.079 -0.291 1.00 0.00 C ATOM 118 CD LYS A 8 5.481 -3.718 0.887 1.00 0.00 C ATOM 119 CE LYS A 8 4.661 -3.306 2.099 1.00 0.00 C ATOM 120 NZ LYS A 8 5.405 -2.362 2.978 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.979 -4.662 -2.751 1.00 0.00 H new ATOM 0 HA LYS A 8 1.831 -6.190 -0.533 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.408 -5.221 1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.269 -6.186 -0.104 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.210 -4.311 -1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.975 -3.221 -0.559 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.109 -4.571 1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.148 -2.904 0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.733 -2.839 1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.386 -4.193 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.812 -2.105 3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.278 -2.816 3.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.646 -1.504 2.441 1.00 0.00 H new ATOM 134 N TRP A 9 0.617 -4.170 0.268 1.00 0.00 N ATOM 135 CA TRP A 9 -0.261 -3.044 0.583 1.00 0.00 C ATOM 136 C TRP A 9 0.409 -2.106 1.584 1.00 0.00 C ATOM 137 O TRP A 9 0.857 -2.537 2.646 1.00 0.00 O ATOM 138 CB TRP A 9 -1.583 -3.560 1.158 1.00 0.00 C ATOM 139 CG TRP A 9 -2.592 -3.923 0.123 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.968 -5.178 -0.199 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.361 -3.041 -0.706 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.913 -5.155 -1.195 1.00 0.00 N ATOM 143 CE2 TRP A 9 -4.173 -3.851 -1.524 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.441 -1.651 -0.845 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -5.052 -3.318 -2.463 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.315 -1.125 -1.778 1.00 0.00 C ATOM 147 CH2 TRP A 9 -5.109 -1.956 -2.577 1.00 0.00 C ATOM 0 H TRP A 9 0.408 -5.021 0.790 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.459 -2.490 -0.335 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.382 -4.434 1.777 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -2.006 -2.797 1.812 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.580 -6.075 0.262 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.349 -5.973 -1.620 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.831 -1.001 -0.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.667 -3.957 -3.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.386 -0.053 -1.893 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.780 -1.513 -3.298 1.00 0.00 H new ATOM 158 N THR A 10 0.477 -0.823 1.241 1.00 0.00 N ATOM 159 CA THR A 10 1.097 0.171 2.114 1.00 0.00 C ATOM 160 C THR A 10 0.166 1.359 2.342 1.00 0.00 C ATOM 161 O THR A 10 -0.590 1.746 1.453 1.00 0.00 O ATOM 162 CB THR A 10 2.419 0.652 1.515 1.00 0.00 C ATOM 163 OG1 THR A 10 2.945 -0.313 0.621 1.00 0.00 O ATOM 164 CG2 THR A 10 3.478 0.940 2.556 1.00 0.00 C ATOM 0 H THR A 10 0.111 -0.447 0.366 1.00 0.00 H new ATOM 0 HA THR A 10 1.291 -0.302 3.077 1.00 0.00 H new ATOM 0 HB THR A 10 2.180 1.581 0.997 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.790 0.014 0.247 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.390 1.277 2.064 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.122 1.718 3.232 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.686 0.033 3.124 1.00 0.00 H new ATOM 172 N TRP A 11 0.230 1.936 3.539 1.00 0.00 N ATOM 173 CA TRP A 11 -0.607 3.083 3.880 1.00 0.00 C ATOM 174 C TRP A 11 0.100 4.390 3.535 1.00 0.00 C ATOM 175 O TRP A 11 0.978 4.844 4.269 1.00 0.00 O ATOM 176 CB TRP A 11 -0.962 3.059 5.368 1.00 0.00 C ATOM 177 CG TRP A 11 -1.847 4.193 5.789 1.00 0.00 C ATOM 178 CD1 TRP A 11 -1.452 5.372 6.353 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.275 4.256 5.683 1.00 0.00 C ATOM 180 NE1 TRP A 11 -2.546 6.165 6.604 1.00 0.00 N ATOM 181 CE2 TRP A 11 -3.676 5.502 6.202 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.253 3.381 5.199 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.012 5.893 6.250 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -5.579 3.771 5.249 1.00 0.00 C ATOM 185 CH2 TRP A 11 -5.947 5.018 5.770 1.00 0.00 C ATOM 0 H TRP A 11 0.851 1.629 4.288 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.525 3.020 3.295 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.457 2.116 5.600 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.043 3.089 5.953 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.429 5.642 6.570 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.521 7.095 7.021 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.978 2.419 4.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.299 6.853 6.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.343 3.103 4.880 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.991 5.294 5.793 1.00 0.00 H new ATOM 196 N LYS A 12 -0.289 4.990 2.415 1.00 0.00 N ATOM 197 CA LYS A 12 0.309 6.245 1.974 1.00 0.00 C ATOM 198 C LYS A 12 -0.371 6.756 0.708 1.00 0.00 C ATOM 199 O LYS A 12 -1.596 6.721 0.592 1.00 0.00 O ATOM 200 CB LYS A 12 1.806 6.060 1.724 1.00 0.00 C ATOM 201 CG LYS A 12 2.639 7.278 2.089 1.00 0.00 C ATOM 202 CD LYS A 12 3.102 7.224 3.536 1.00 0.00 C ATOM 203 CE LYS A 12 4.132 8.302 3.832 1.00 0.00 C ATOM 204 NZ LYS A 12 5.522 7.773 3.777 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.015 4.628 1.797 1.00 0.00 H new ATOM 0 HA LYS A 12 0.168 6.983 2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.159 5.204 2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.964 5.824 0.672 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.506 7.338 1.431 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.053 8.183 1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.245 7.347 4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.529 6.244 3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.024 9.114 3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.943 8.723 4.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.194 8.539 3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.633 7.015 4.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.712 7.394 2.827 1.00 0.00 H new HETATM 218 N NH2 A 13 0.405 7.349 -0.192 1.00 0.00 N TER 219 NH2 A 13