USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 114 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 HIS : no HD1:sc= -0.0275 X(o=-0.027,f=-0.027) USER MOD Single : A 1 HIS N :NH3+ -149:sc= 0 (180deg=-0.338) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -4.796 5.609 5.288 1.00 0.00 N ATOM 2 CA HIS A 1 -4.551 4.170 5.567 1.00 0.00 C ATOM 3 C HIS A 1 -4.843 3.311 4.338 1.00 0.00 C ATOM 4 O HIS A 1 -5.878 2.647 4.267 1.00 0.00 O ATOM 5 CB HIS A 1 -5.440 3.740 6.735 1.00 0.00 C ATOM 6 CG HIS A 1 -5.180 4.503 7.998 1.00 0.00 C ATOM 7 ND1 HIS A 1 -3.958 4.512 8.633 1.00 0.00 N ATOM 8 CD2 HIS A 1 -5.996 5.287 8.742 1.00 0.00 C ATOM 9 CE1 HIS A 1 -4.031 5.268 9.716 1.00 0.00 C ATOM 10 NE2 HIS A 1 -5.257 5.749 9.803 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.148 6.189 5.859 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.633 5.800 4.279 1.00 0.00 H new ATOM 0 H3 HIS A 1 -5.779 5.847 5.531 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.501 4.030 5.823 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -6.485 3.867 6.452 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -5.288 2.677 6.924 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.034 5.508 8.539 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -3.226 5.459 10.410 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -5.600 6.365 10.540 1.00 0.00 H new ATOM 21 N PRO A 2 -3.933 3.314 3.350 1.00 0.00 N ATOM 22 CA PRO A 2 -4.098 2.532 2.122 1.00 0.00 C ATOM 23 C PRO A 2 -3.979 1.031 2.370 1.00 0.00 C ATOM 24 O PRO A 2 -2.977 0.410 2.015 1.00 0.00 O ATOM 25 CB PRO A 2 -2.955 3.020 1.230 1.00 0.00 C ATOM 26 CG PRO A 2 -1.920 3.516 2.178 1.00 0.00 C ATOM 27 CD PRO A 2 -2.671 4.077 3.354 1.00 0.00 C ATOM 0 HA PRO A 2 -5.086 2.670 1.682 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.567 2.214 0.607 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.288 3.811 0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.256 2.709 2.488 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.298 4.280 1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.121 3.939 4.285 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.848 5.147 3.244 1.00 0.00 H new ATOM 35 N LEU A 3 -5.009 0.455 2.982 1.00 0.00 N ATOM 36 CA LEU A 3 -5.020 -0.974 3.279 1.00 0.00 C ATOM 37 C LEU A 3 -5.928 -1.741 2.318 1.00 0.00 C ATOM 38 O LEU A 3 -6.223 -2.916 2.537 1.00 0.00 O ATOM 39 CB LEU A 3 -5.447 -1.207 4.733 1.00 0.00 C ATOM 40 CG LEU A 3 -6.831 -0.672 5.113 1.00 0.00 C ATOM 41 CD1 LEU A 3 -7.925 -1.325 4.283 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.091 -0.882 6.597 1.00 0.00 C ATOM 0 H LEU A 3 -5.846 0.955 3.282 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.008 -1.355 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.425 -2.279 4.931 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.707 -0.746 5.388 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.846 0.397 4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.894 -0.923 4.578 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.753 -1.119 3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.913 -2.402 4.449 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.078 -0.497 6.852 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.047 -1.947 6.827 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.335 -0.353 7.177 1.00 0.00 H new ATOM 54 N LYS A 4 -6.366 -1.076 1.252 1.00 0.00 N ATOM 55 CA LYS A 4 -7.236 -1.704 0.263 1.00 0.00 C ATOM 56 C LYS A 4 -6.427 -2.283 -0.894 1.00 0.00 C ATOM 57 O LYS A 4 -6.913 -3.136 -1.637 1.00 0.00 O ATOM 58 CB LYS A 4 -8.254 -0.692 -0.265 1.00 0.00 C ATOM 59 CG LYS A 4 -9.205 -1.267 -1.304 1.00 0.00 C ATOM 60 CD LYS A 4 -10.192 -0.222 -1.794 1.00 0.00 C ATOM 61 CE LYS A 4 -11.142 -0.796 -2.832 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.114 0.222 -3.319 1.00 0.00 N ATOM 0 H LYS A 4 -6.133 -0.103 1.052 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.765 -2.522 0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.835 -0.304 0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.721 0.153 -0.701 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.633 -1.653 -2.148 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.748 -2.109 -0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.764 0.164 -0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.649 0.620 -2.223 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.569 -1.182 -3.675 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.684 -1.638 -2.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.744 -0.209 -4.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.679 0.573 -2.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.599 1.014 -3.753 1.00 0.00 H new ATOM 76 N GLN A 5 -5.192 -1.816 -1.040 1.00 0.00 N ATOM 77 CA GLN A 5 -4.316 -2.288 -2.106 1.00 0.00 C ATOM 78 C GLN A 5 -3.210 -3.190 -1.557 1.00 0.00 C ATOM 79 O GLN A 5 -2.514 -3.863 -2.317 1.00 0.00 O ATOM 80 CB GLN A 5 -3.699 -1.100 -2.848 1.00 0.00 C ATOM 81 CG GLN A 5 -2.768 -1.503 -3.980 1.00 0.00 C ATOM 82 CD GLN A 5 -2.172 -0.306 -4.697 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.894 0.519 -5.257 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.848 -0.208 -4.685 1.00 0.00 N ATOM 0 H GLN A 5 -4.775 -1.110 -0.433 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.919 -2.873 -2.800 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.499 -0.479 -3.251 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.147 -0.486 -2.137 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.964 -2.121 -3.582 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.316 -2.115 -4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.289 -0.915 -4.208 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.390 0.575 -5.152 1.00 0.00 H new ATOM 93 N TYR A 6 -3.053 -3.200 -0.234 1.00 0.00 N ATOM 94 CA TYR A 6 -2.031 -4.020 0.408 1.00 0.00 C ATOM 95 C TYR A 6 -0.634 -3.569 -0.005 1.00 0.00 C ATOM 96 O TYR A 6 -0.068 -4.074 -0.974 1.00 0.00 O ATOM 97 CB TYR A 6 -2.229 -5.499 0.057 1.00 0.00 C ATOM 98 CG TYR A 6 -3.566 -6.074 0.487 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.512 -5.297 1.153 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.880 -7.402 0.227 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.726 -5.830 1.542 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.092 -7.940 0.614 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.011 -7.150 1.271 1.00 0.00 C ATOM 104 OH TYR A 6 -7.219 -7.684 1.657 1.00 0.00 O ATOM 0 H TYR A 6 -3.620 -2.650 0.412 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.130 -3.897 1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.125 -5.621 -1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.432 -6.080 0.521 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.293 -4.262 1.369 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.163 -8.025 -0.287 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.449 -5.214 2.057 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.319 -8.975 0.403 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.261 -8.626 1.389 1.00 0.00 H new ATOM 114 N TRP A 7 -0.085 -2.613 0.738 1.00 0.00 N ATOM 115 CA TRP A 7 1.246 -2.089 0.450 1.00 0.00 C ATOM 116 C TRP A 7 2.310 -3.161 0.658 1.00 0.00 C ATOM 117 O TRP A 7 1.994 -4.313 0.961 1.00 0.00 O ATOM 118 CB TRP A 7 1.543 -0.882 1.341 1.00 0.00 C ATOM 119 CG TRP A 7 1.502 -1.199 2.805 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.280 -2.104 3.469 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.637 -0.616 3.786 1.00 0.00 C ATOM 122 NE1 TRP A 7 1.952 -2.117 4.803 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.946 -1.213 5.022 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.368 0.354 3.739 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.286 -0.871 6.200 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -1.023 0.691 4.909 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.693 0.081 6.125 1.00 0.00 C ATOM 0 H TRP A 7 -0.541 -2.185 1.544 1.00 0.00 H new ATOM 0 HA TRP A 7 1.269 -1.778 -0.594 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.528 -0.488 1.090 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.820 -0.095 1.127 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.041 -2.719 3.012 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.387 -2.704 5.515 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.628 0.832 2.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.538 -1.341 7.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.803 1.438 4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.222 0.368 7.022 1.00 0.00 H new ATOM 138 N TRP A 8 3.571 -2.775 0.497 1.00 0.00 N ATOM 139 CA TRP A 8 4.682 -3.702 0.669 1.00 0.00 C ATOM 140 C TRP A 8 6.007 -2.946 0.520 1.00 0.00 C ATOM 141 O TRP A 8 6.494 -2.344 1.478 1.00 0.00 O ATOM 142 CB TRP A 8 4.577 -4.836 -0.360 1.00 0.00 C ATOM 143 CG TRP A 8 5.648 -5.890 -0.262 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.787 -6.967 -1.089 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.670 -6.030 0.748 1.00 0.00 C ATOM 146 NE1 TRP A 8 6.862 -7.728 -0.705 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.414 -7.184 0.423 1.00 0.00 C ATOM 148 CE3 TRP A 8 7.046 -5.293 1.878 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.500 -7.611 1.181 1.00 0.00 C ATOM 150 CZ3 TRP A 8 8.122 -5.725 2.631 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.839 -6.872 2.278 1.00 0.00 C ATOM 0 H TRP A 8 3.849 -1.826 0.247 1.00 0.00 H new ATOM 0 HA TRP A 8 4.644 -4.142 1.666 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.605 -5.317 -0.250 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.606 -4.402 -1.360 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.142 -7.189 -1.927 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.196 -8.565 -1.183 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.504 -4.401 2.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.056 -8.497 0.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.414 -5.166 3.508 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.678 -7.180 2.885 1.00 0.00 H new ATOM 162 N ARG A 9 6.581 -2.969 -0.677 1.00 0.00 N ATOM 163 CA ARG A 9 7.839 -2.278 -0.934 1.00 0.00 C ATOM 164 C ARG A 9 7.639 -0.762 -0.991 1.00 0.00 C ATOM 165 O ARG A 9 8.368 -0.014 -0.340 1.00 0.00 O ATOM 166 CB ARG A 9 8.467 -2.775 -2.240 1.00 0.00 C ATOM 167 CG ARG A 9 8.785 -4.262 -2.236 1.00 0.00 C ATOM 168 CD ARG A 9 9.768 -4.616 -1.131 1.00 0.00 C ATOM 169 NE ARG A 9 10.084 -6.042 -1.117 1.00 0.00 N ATOM 170 CZ ARG A 9 10.921 -6.607 -0.248 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.525 -5.871 0.676 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.153 -7.912 -0.304 1.00 0.00 N ATOM 0 H ARG A 9 6.196 -3.458 -1.485 1.00 0.00 H new ATOM 0 HA ARG A 9 8.515 -2.501 -0.108 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.788 -2.560 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.384 -2.216 -2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.865 -4.832 -2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.202 -4.549 -3.201 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.685 -4.043 -1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.349 -4.328 -0.167 1.00 0.00 H new ATOM 0 HE ARG A 9 9.638 -6.640 -1.813 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.349 -4.867 0.724 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.165 -6.309 1.339 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.691 -8.482 -1.012 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.794 -8.345 0.361 1.00 0.00 H new ATOM 186 N PRO A 10 6.651 -0.281 -1.772 1.00 0.00 N ATOM 187 CA PRO A 10 6.383 1.155 -1.894 1.00 0.00 C ATOM 188 C PRO A 10 5.664 1.724 -0.675 1.00 0.00 C ATOM 189 O PRO A 10 5.579 2.940 -0.504 1.00 0.00 O ATOM 190 CB PRO A 10 5.488 1.237 -3.130 1.00 0.00 C ATOM 191 CG PRO A 10 4.768 -0.066 -3.156 1.00 0.00 C ATOM 192 CD PRO A 10 5.724 -1.085 -2.595 1.00 0.00 C ATOM 0 HA PRO A 10 7.302 1.736 -1.971 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.793 2.073 -3.062 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.075 1.384 -4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.856 -0.019 -2.561 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.472 -0.327 -4.172 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.205 -1.834 -1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.251 -1.618 -3.387 1.00 0.00 H new ATOM 200 N SER A 11 5.147 0.839 0.171 1.00 0.00 N ATOM 201 CA SER A 11 4.437 1.255 1.375 1.00 0.00 C ATOM 202 C SER A 11 3.193 2.064 1.023 1.00 0.00 C ATOM 203 O SER A 11 2.785 2.952 1.771 1.00 0.00 O ATOM 204 CB SER A 11 5.357 2.080 2.278 1.00 0.00 C ATOM 205 OG SER A 11 6.493 1.329 2.672 1.00 0.00 O ATOM 0 H SER A 11 5.207 -0.171 0.045 1.00 0.00 H new ATOM 0 HA SER A 11 4.125 0.357 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.677 2.980 1.752 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.808 2.405 3.162 1.00 0.00 H new ATOM 0 HG SER A 11 7.065 1.879 3.247 1.00 0.00 H new ATOM 211 N ILE A 12 2.594 1.753 -0.123 1.00 0.00 N ATOM 212 CA ILE A 12 1.396 2.451 -0.574 1.00 0.00 C ATOM 213 C ILE A 12 0.330 1.460 -1.032 1.00 0.00 C ATOM 214 O ILE A 12 -0.847 1.865 -1.137 1.00 0.00 O ATOM 215 CB ILE A 12 1.716 3.426 -1.726 1.00 0.00 C ATOM 216 CG1 ILE A 12 2.736 4.470 -1.269 1.00 0.00 C ATOM 217 CG2 ILE A 12 0.447 4.108 -2.221 1.00 0.00 C ATOM 218 CD1 ILE A 12 2.263 5.307 -0.101 1.00 0.00 C ATOM 219 OXT ILE A 12 0.681 0.288 -1.283 1.00 0.00 O ATOM 0 H ILE A 12 2.919 1.022 -0.756 1.00 0.00 H new ATOM 0 HA ILE A 12 1.016 3.021 0.274 1.00 0.00 H new ATOM 0 HB ILE A 12 2.144 2.856 -2.551 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.661 3.965 -0.992 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.970 5.128 -2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.694 4.791 -3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.254 3.355 -2.581 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.009 4.666 -1.403 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.037 6.025 0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.354 5.840 -0.380 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.057 4.659 0.751 1.00 0.00 H new TER 231 ILE A 12