USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 ARG N :NH3+ 145:sc= 0.0381 (180deg=-0.194) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.23 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.293 K(o=-0.29,f=-1.9!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -2.4! USER MOD Single : A 11 TYR OH : rot 180:sc= -0.126 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.933 -0.020 -6.257 1.00 0.00 N ATOM 2 CA ARG A 1 2.932 0.054 -4.806 1.00 0.00 C ATOM 3 C ARG A 1 1.671 0.767 -4.312 1.00 0.00 C ATOM 4 O ARG A 1 1.146 1.648 -4.990 1.00 0.00 O ATOM 5 CB ARG A 1 4.165 0.800 -4.291 1.00 0.00 C ATOM 6 CG ARG A 1 4.244 2.206 -4.888 1.00 0.00 C ATOM 7 CD ARG A 1 5.367 2.300 -5.924 1.00 0.00 C ATOM 8 NE ARG A 1 4.869 2.961 -7.151 1.00 0.00 N ATOM 9 CZ ARG A 1 5.579 3.078 -8.281 1.00 0.00 C ATOM 10 NH1 ARG A 1 6.822 2.581 -8.347 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.047 3.693 -9.346 1.00 0.00 N ATOM 0 H1 ARG A 1 3.907 0.072 -6.609 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.541 -0.935 -6.558 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.351 0.750 -6.644 1.00 0.00 H new ATOM 0 HA ARG A 1 2.952 -0.966 -4.422 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.128 0.864 -3.204 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.065 0.241 -4.546 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.292 2.461 -5.354 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.415 2.933 -4.094 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.206 2.862 -5.513 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.737 1.303 -6.163 1.00 0.00 H new ATOM 0 HE ARG A 1 3.927 3.352 -7.135 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.228 2.113 -7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.362 2.670 -9.208 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.101 4.072 -9.296 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.588 3.782 -10.206 1.00 0.00 H new ATOM 25 N GLY A 2 1.222 0.359 -3.135 1.00 0.00 N ATOM 26 CA GLY A 2 0.033 0.946 -2.542 1.00 0.00 C ATOM 27 C GLY A 2 -1.176 0.023 -2.708 1.00 0.00 C ATOM 28 O GLY A 2 -2.223 0.447 -3.196 1.00 0.00 O ATOM 0 H GLY A 2 1.661 -0.372 -2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.207 1.136 -1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.173 1.909 -3.009 1.00 0.00 H new ATOM 32 N LYS A 3 -0.992 -1.221 -2.291 1.00 0.00 N ATOM 33 CA LYS A 3 -2.054 -2.207 -2.386 1.00 0.00 C ATOM 34 C LYS A 3 -1.555 -3.543 -1.831 1.00 0.00 C ATOM 35 O LYS A 3 -0.432 -3.957 -2.116 1.00 0.00 O ATOM 36 CB LYS A 3 -2.577 -2.295 -3.821 1.00 0.00 C ATOM 37 CG LYS A 3 -4.094 -2.102 -3.865 1.00 0.00 C ATOM 38 CD LYS A 3 -4.619 -2.210 -5.298 1.00 0.00 C ATOM 39 CE LYS A 3 -6.122 -2.495 -5.311 1.00 0.00 C ATOM 40 NZ LYS A 3 -6.810 -1.602 -6.270 1.00 0.00 N ATOM 0 H LYS A 3 -0.123 -1.568 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.907 -1.907 -1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.092 -1.536 -4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.318 -3.264 -4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.578 -2.852 -3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.352 -1.127 -3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.416 -1.283 -5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.090 -3.005 -5.824 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.299 -3.536 -5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.534 -2.352 -4.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.829 -1.808 -6.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.656 -0.611 -5.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.428 -1.758 -7.225 1.00 0.00 H new ATOM 54 N TRP A 4 -2.413 -4.180 -1.048 1.00 0.00 N ATOM 55 CA TRP A 4 -2.075 -5.460 -0.451 1.00 0.00 C ATOM 56 C TRP A 4 -3.225 -6.430 -0.725 1.00 0.00 C ATOM 57 O TRP A 4 -4.391 -6.086 -0.532 1.00 0.00 O ATOM 58 CB TRP A 4 -1.765 -5.305 1.040 1.00 0.00 C ATOM 59 CG TRP A 4 -2.201 -3.961 1.629 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.858 -2.732 1.222 1.00 0.00 C ATOM 61 CD2 TRP A 4 -3.080 -3.761 2.757 1.00 0.00 C ATOM 62 NE1 TRP A 4 -2.449 -1.757 2.000 1.00 0.00 N ATOM 63 CE2 TRP A 4 -3.216 -2.404 2.963 1.00 0.00 C ATOM 64 CE3 TRP A 4 -3.738 -4.696 3.574 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -4.004 -1.858 3.983 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -4.523 -4.136 4.589 1.00 0.00 C ATOM 67 CH2 TRP A 4 -4.669 -2.771 4.811 1.00 0.00 C ATOM 0 H TRP A 4 -3.343 -3.833 -0.813 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.166 -5.865 -0.897 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.258 -6.108 1.589 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.693 -5.426 1.192 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.201 -2.529 0.389 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.343 -0.749 1.889 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.645 -5.762 3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.094 -0.791 4.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.052 -4.811 5.245 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.293 -2.416 5.618 1.00 0.00 H new ATOM 78 N THR A 5 -2.858 -7.622 -1.170 1.00 0.00 N ATOM 79 CA THR A 5 -3.847 -8.645 -1.473 1.00 0.00 C ATOM 80 C THR A 5 -3.357 -10.015 -1.000 1.00 0.00 C ATOM 81 O THR A 5 -2.261 -10.444 -1.357 1.00 0.00 O ATOM 82 CB THR A 5 -4.139 -8.589 -2.973 1.00 0.00 C ATOM 83 OG1 THR A 5 -3.770 -7.265 -3.351 1.00 0.00 O ATOM 84 CG2 THR A 5 -5.637 -8.659 -3.280 1.00 0.00 C ATOM 0 H THR A 5 -1.891 -7.904 -1.328 1.00 0.00 H new ATOM 0 HA THR A 5 -4.780 -8.466 -0.939 1.00 0.00 H new ATOM 0 HB THR A 5 -3.626 -9.410 -3.473 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.926 -7.143 -4.311 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.790 -8.615 -4.358 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.044 -9.593 -2.893 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.145 -7.818 -2.807 1.00 0.00 H new ATOM 92 N TYR A 6 -4.194 -10.664 -0.203 1.00 0.00 N ATOM 93 CA TYR A 6 -3.862 -11.976 0.322 1.00 0.00 C ATOM 94 C TYR A 6 -5.100 -12.669 0.893 1.00 0.00 C ATOM 95 O TYR A 6 -5.943 -12.025 1.517 1.00 0.00 O ATOM 96 CB TYR A 6 -2.859 -11.736 1.453 1.00 0.00 C ATOM 97 CG TYR A 6 -3.502 -11.312 2.774 1.00 0.00 C ATOM 98 CD1 TYR A 6 -3.717 -9.975 3.038 1.00 0.00 C ATOM 99 CD2 TYR A 6 -3.867 -12.266 3.702 1.00 0.00 C ATOM 100 CE1 TYR A 6 -4.322 -9.574 4.282 1.00 0.00 C ATOM 101 CE2 TYR A 6 -4.472 -11.866 4.947 1.00 0.00 C ATOM 102 CZ TYR A 6 -4.671 -10.539 5.175 1.00 0.00 C ATOM 103 OH TYR A 6 -5.242 -10.162 6.350 1.00 0.00 O ATOM 0 H TYR A 6 -5.102 -10.304 0.091 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.460 -12.613 -0.466 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.286 -12.648 1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.152 -10.967 1.141 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.431 -9.229 2.311 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.699 -13.313 3.495 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.495 -8.531 4.501 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.761 -12.602 5.682 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.439 -10.957 6.888 1.00 0.00 H new ATOM 113 N ASN A 7 -5.172 -13.971 0.659 1.00 0.00 N ATOM 114 CA ASN A 7 -6.294 -14.758 1.143 1.00 0.00 C ATOM 115 C ASN A 7 -7.518 -14.485 0.267 1.00 0.00 C ATOM 116 O ASN A 7 -8.600 -15.009 0.525 1.00 0.00 O ATOM 117 CB ASN A 7 -6.649 -14.383 2.583 1.00 0.00 C ATOM 118 CG ASN A 7 -6.777 -15.631 3.460 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.192 -16.669 3.196 1.00 0.00 O ATOM 120 ND2 ASN A 7 -7.573 -15.473 4.513 1.00 0.00 N ATOM 0 H ASN A 7 -4.472 -14.501 0.141 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.010 -15.810 1.104 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.882 -13.725 2.991 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.586 -13.827 2.597 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.724 -16.248 5.159 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.032 -14.577 4.675 1.00 0.00 H new ATOM 127 N GLY A 8 -7.305 -13.665 -0.752 1.00 0.00 N ATOM 128 CA GLY A 8 -8.378 -13.316 -1.668 1.00 0.00 C ATOM 129 C GLY A 8 -9.008 -11.974 -1.288 1.00 0.00 C ATOM 130 O GLY A 8 -9.843 -11.446 -2.021 1.00 0.00 O ATOM 0 H GLY A 8 -6.406 -13.232 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.990 -13.265 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.139 -14.096 -1.656 1.00 0.00 H new ATOM 134 N ILE A 9 -8.585 -11.460 -0.142 1.00 0.00 N ATOM 135 CA ILE A 9 -9.097 -10.190 0.343 1.00 0.00 C ATOM 136 C ILE A 9 -8.158 -9.065 -0.095 1.00 0.00 C ATOM 137 O ILE A 9 -7.043 -8.948 0.413 1.00 0.00 O ATOM 138 CB ILE A 9 -9.324 -10.248 1.856 1.00 0.00 C ATOM 139 CG1 ILE A 9 -10.100 -11.506 2.246 1.00 0.00 C ATOM 140 CG2 ILE A 9 -10.008 -8.974 2.356 1.00 0.00 C ATOM 141 CD1 ILE A 9 -9.792 -11.916 3.688 1.00 0.00 C ATOM 0 H ILE A 9 -7.893 -11.900 0.465 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.072 -9.979 -0.096 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.352 -10.305 2.346 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.169 -11.327 2.136 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.842 -12.321 1.570 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.158 -9.040 3.434 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.381 -8.112 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.973 -8.861 1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.357 -12.814 3.940 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.726 -12.118 3.789 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.074 -11.109 4.364 1.00 0.00 H new ATOM 153 N THR A 10 -8.641 -8.266 -1.034 1.00 0.00 N ATOM 154 CA THR A 10 -7.859 -7.154 -1.547 1.00 0.00 C ATOM 155 C THR A 10 -7.913 -5.972 -0.577 1.00 0.00 C ATOM 156 O THR A 10 -8.971 -5.654 -0.038 1.00 0.00 O ATOM 157 CB THR A 10 -8.379 -6.816 -2.947 1.00 0.00 C ATOM 158 OG1 THR A 10 -8.175 -8.014 -3.691 1.00 0.00 O ATOM 159 CG2 THR A 10 -7.506 -5.781 -3.660 1.00 0.00 C ATOM 0 H THR A 10 -9.565 -8.366 -1.454 1.00 0.00 H new ATOM 0 HA THR A 10 -6.805 -7.417 -1.631 1.00 0.00 H new ATOM 0 HB THR A 10 -9.400 -6.442 -2.875 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.486 -7.885 -4.611 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.918 -5.576 -4.648 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.485 -4.860 -3.078 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.492 -6.169 -3.763 1.00 0.00 H new ATOM 167 N TYR A 11 -6.757 -5.353 -0.384 1.00 0.00 N ATOM 168 CA TYR A 11 -6.658 -4.214 0.511 1.00 0.00 C ATOM 169 C TYR A 11 -5.879 -3.070 -0.141 1.00 0.00 C ATOM 170 O TYR A 11 -4.673 -3.181 -0.359 1.00 0.00 O ATOM 171 CB TYR A 11 -5.887 -4.706 1.737 1.00 0.00 C ATOM 172 CG TYR A 11 -6.717 -5.572 2.686 1.00 0.00 C ATOM 173 CD1 TYR A 11 -7.679 -4.991 3.489 1.00 0.00 C ATOM 174 CD2 TYR A 11 -6.504 -6.934 2.742 1.00 0.00 C ATOM 175 CE1 TYR A 11 -8.460 -5.806 4.382 1.00 0.00 C ATOM 176 CE2 TYR A 11 -7.285 -7.750 3.636 1.00 0.00 C ATOM 177 CZ TYR A 11 -8.224 -7.146 4.412 1.00 0.00 C ATOM 178 OH TYR A 11 -8.961 -7.916 5.256 1.00 0.00 O ATOM 0 H TYR A 11 -5.881 -5.620 -0.833 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.649 -3.838 0.764 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.021 -5.277 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.508 -3.844 2.286 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.845 -3.925 3.447 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.751 -7.389 2.115 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.216 -5.364 5.014 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.128 -8.817 3.689 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.685 -8.852 5.170 1.00 0.00 H new ATOM 188 N GLU A 12 -6.599 -1.997 -0.434 1.00 0.00 N ATOM 189 CA GLU A 12 -5.990 -0.834 -1.056 1.00 0.00 C ATOM 190 C GLU A 12 -5.772 0.270 -0.019 1.00 0.00 C ATOM 191 O GLU A 12 -6.433 1.307 -0.062 1.00 0.00 O ATOM 192 CB GLU A 12 -6.840 -0.328 -2.223 1.00 0.00 C ATOM 193 CG GLU A 12 -6.049 0.651 -3.094 1.00 0.00 C ATOM 194 CD GLU A 12 -6.866 1.914 -3.379 1.00 0.00 C ATOM 195 OE1 GLU A 12 -7.920 1.772 -4.035 1.00 0.00 O ATOM 196 OE2 GLU A 12 -6.416 2.991 -2.932 1.00 0.00 O ATOM 0 H GLU A 12 -7.599 -1.909 -0.252 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.019 -1.127 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.172 -1.172 -2.828 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.735 0.162 -1.840 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.119 0.920 -2.593 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.777 0.170 -4.033 1.00 0.00 H new ATOM 203 N GLY A 13 -4.841 0.010 0.887 1.00 0.00 N ATOM 204 CA GLY A 13 -4.526 0.968 1.933 1.00 0.00 C ATOM 205 C GLY A 13 -4.296 2.362 1.348 1.00 0.00 C ATOM 206 O GLY A 13 -5.110 3.264 1.543 1.00 0.00 O ATOM 0 H GLY A 13 -4.294 -0.851 0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.341 1.003 2.656 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.635 0.644 2.472 1.00 0.00 H new ATOM 210 N ARG A 14 -3.183 2.496 0.641 1.00 0.00 N ATOM 211 CA ARG A 14 -2.835 3.766 0.026 1.00 0.00 C ATOM 212 C ARG A 14 -3.431 3.855 -1.380 1.00 0.00 C ATOM 213 O ARG A 14 -4.650 3.839 -1.543 1.00 0.00 O ATOM 214 CB ARG A 14 -1.317 3.939 -0.059 1.00 0.00 C ATOM 215 CG ARG A 14 -0.859 5.163 0.735 1.00 0.00 C ATOM 216 CD ARG A 14 0.085 6.034 -0.096 1.00 0.00 C ATOM 217 NE ARG A 14 0.891 6.900 0.795 1.00 0.00 N ATOM 218 CZ ARG A 14 1.958 7.604 0.394 1.00 0.00 C ATOM 219 NH1 ARG A 14 2.355 7.549 -0.884 1.00 0.00 N ATOM 220 NH2 ARG A 14 2.627 8.364 1.272 1.00 0.00 N ATOM 0 H ARG A 14 -2.511 1.746 0.480 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.245 4.560 0.650 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.824 3.046 0.326 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.017 4.045 -1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.726 5.749 1.040 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.355 4.842 1.647 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.742 5.404 -0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.489 6.647 -0.791 1.00 0.00 H new ATOM 0 HE ARG A 14 0.617 6.964 1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.845 6.971 -1.552 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.167 8.085 -1.189 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.324 8.406 2.245 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.439 8.900 0.967 1.00 0.00 H new TER 234 ARG A 14