USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 107 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 19 LYS NZ :NH3+ -162:sc= -0.072 (180deg=-0.41) USER MOD Single : A 23 SER OG : rot -52:sc= 1.29 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.561 F(o=-1.5,f=-0.56) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.352 F(o=-3.8!,f=-0.35) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.843 F(o=-2.4!,f=-0.84) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 29 SER OG : rot -26:sc= 0.502 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -17.114 -1.238 -1.236 1.00 0.00 N ATOM 8 CA LYS A 19 -16.236 -2.008 -2.111 1.00 0.00 C ATOM 9 C LYS A 19 -15.138 -1.128 -2.698 1.00 0.00 C ATOM 10 O LYS A 19 -13.954 -1.360 -2.463 1.00 0.00 O ATOM 11 CB LYS A 19 -17.043 -2.655 -3.240 1.00 0.00 C ATOM 12 CG LYS A 19 -17.987 -3.750 -2.766 1.00 0.00 C ATOM 13 CD LYS A 19 -18.782 -4.342 -3.920 1.00 0.00 C ATOM 14 CE LYS A 19 -19.797 -3.349 -4.469 1.00 0.00 C ATOM 15 NZ LYS A 19 -20.804 -2.959 -3.443 1.00 0.00 N ATOM 0 HA LYS A 19 -15.768 -2.789 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.621 -1.884 -3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.354 -3.074 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.415 -4.538 -2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.672 -3.344 -2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.100 -4.644 -4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.297 -5.242 -3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.278 -2.459 -4.825 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -20.305 -3.787 -5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.633 -2.540 -3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.098 -3.801 -2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -20.386 -2.263 -2.793 1.00 0.00 H new ATOM 29 N ALA A 20 -15.537 -0.112 -3.458 1.00 0.00 N ATOM 30 CA ALA A 20 -14.580 0.797 -4.078 1.00 0.00 C ATOM 31 C ALA A 20 -13.918 1.685 -3.031 1.00 0.00 C ATOM 32 O ALA A 20 -12.901 2.324 -3.298 1.00 0.00 O ATOM 33 CB ALA A 20 -15.264 1.647 -5.137 1.00 0.00 C ATOM 0 H ALA A 20 -16.514 0.102 -3.659 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.805 0.199 -4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -14.536 2.320 -5.590 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -15.687 1.000 -5.905 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -16.060 2.231 -4.676 1.00 0.00 H new ATOM 39 N ALA A 21 -14.506 1.718 -1.841 1.00 0.00 N ATOM 40 CA ALA A 21 -13.976 2.526 -0.748 1.00 0.00 C ATOM 41 C ALA A 21 -13.572 1.649 0.434 1.00 0.00 C ATOM 42 O ALA A 21 -13.413 2.136 1.554 1.00 0.00 O ATOM 43 CB ALA A 21 -15.004 3.561 -0.314 1.00 0.00 C ATOM 0 H ALA A 21 -15.350 1.195 -1.608 1.00 0.00 H new ATOM 0 HA ALA A 21 -13.085 3.042 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -14.597 4.158 0.502 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -15.243 4.212 -1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.909 3.056 0.022 1.00 0.00 H new ATOM 49 N VAL A 22 -13.402 0.356 0.174 1.00 0.00 N ATOM 50 CA VAL A 22 -13.019 -0.593 1.213 1.00 0.00 C ATOM 51 C VAL A 22 -11.980 -1.588 0.699 1.00 0.00 C ATOM 52 O VAL A 22 -11.328 -2.277 1.482 1.00 0.00 O ATOM 53 CB VAL A 22 -14.243 -1.370 1.744 1.00 0.00 C ATOM 54 CG1 VAL A 22 -13.865 -2.222 2.946 1.00 0.00 C ATOM 55 CG2 VAL A 22 -15.371 -0.415 2.099 1.00 0.00 C ATOM 0 H VAL A 22 -13.524 -0.059 -0.750 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.586 -0.011 2.027 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.591 -2.035 0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.744 -2.760 3.302 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.095 -2.937 2.657 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.485 -1.581 3.741 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.224 -0.982 2.471 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.032 0.278 2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.667 0.145 1.212 1.00 0.00 H new ATOM 65 N SER A 23 -11.829 -1.663 -0.622 1.00 0.00 N ATOM 66 CA SER A 23 -10.867 -2.580 -1.226 1.00 0.00 C ATOM 67 C SER A 23 -9.743 -1.816 -1.921 1.00 0.00 C ATOM 68 O SER A 23 -8.900 -2.412 -2.591 1.00 0.00 O ATOM 69 CB SER A 23 -11.563 -3.503 -2.227 1.00 0.00 C ATOM 70 OG SER A 23 -11.996 -2.786 -3.370 1.00 0.00 O ATOM 0 H SER A 23 -12.358 -1.103 -1.291 1.00 0.00 H new ATOM 0 HA SER A 23 -10.434 -3.182 -0.427 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.880 -4.297 -2.530 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.418 -3.983 -1.750 1.00 0.00 H new ATOM 0 HG SER A 23 -12.521 -2.008 -3.089 1.00 0.00 H new ATOM 76 N HIS A 24 -9.736 -0.497 -1.757 1.00 0.00 N ATOM 77 CA HIS A 24 -8.712 0.341 -2.371 1.00 0.00 C ATOM 78 C HIS A 24 -7.633 0.716 -1.359 1.00 0.00 C ATOM 79 O HIS A 24 -6.758 1.532 -1.645 1.00 0.00 O ATOM 80 CB HIS A 24 -9.341 1.609 -2.958 1.00 0.00 C ATOM 81 CG HIS A 24 -9.799 2.590 -1.923 1.00 0.00 C ATOM 82 ND1 HIS A 24 -10.526 2.395 -0.793 1.00 0.00 N flip ATOM 83 CD2 HIS A 24 -9.534 3.940 -1.976 1.00 0.00 C flip ATOM 84 CE1 HIS A 24 -10.707 3.618 -0.150 1.00 0.00 C flip ATOM 85 NE2 HIS A 24 -10.092 4.512 -0.900 1.00 0.00 N flip ATOM 0 H HIS A 24 -10.426 0.014 -1.206 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.247 -0.231 -3.174 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.615 2.095 -3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -10.191 1.328 -3.580 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.975 4.448 -2.748 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.241 3.797 0.772 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.047 5.509 -0.689 1.00 0.00 H new ATOM 93 N TRP A 25 -7.701 0.112 -0.175 1.00 0.00 N ATOM 94 CA TRP A 25 -6.730 0.390 0.878 1.00 0.00 C ATOM 95 C TRP A 25 -5.778 -0.787 1.076 1.00 0.00 C ATOM 96 O TRP A 25 -4.809 -0.697 1.830 1.00 0.00 O ATOM 97 CB TRP A 25 -7.451 0.726 2.191 1.00 0.00 C ATOM 98 CG TRP A 25 -8.269 -0.398 2.770 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.448 -1.657 2.264 1.00 0.00 C ATOM 100 CD2 TRP A 25 -9.028 -0.345 3.980 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.265 -2.387 3.094 1.00 0.00 N ATOM 102 CE2 TRP A 25 -9.636 -1.602 4.154 1.00 0.00 C ATOM 103 CE3 TRP A 25 -9.249 0.647 4.937 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -10.451 -1.891 5.245 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -10.056 0.361 6.019 1.00 0.00 C ATOM 106 CH2 TRP A 25 -10.649 -0.899 6.167 1.00 0.00 C ATOM 0 H TRP A 25 -8.416 -0.570 0.078 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.136 1.252 0.572 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.709 1.033 2.928 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -8.105 1.582 2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.011 -2.023 1.347 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -9.549 -3.355 2.945 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.796 1.622 4.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.910 -2.862 5.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -10.233 1.122 6.765 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -11.275 -1.092 7.026 1.00 0.00 H new ATOM 117 N GLN A 26 -6.067 -1.889 0.392 1.00 0.00 N ATOM 118 CA GLN A 26 -5.246 -3.090 0.485 1.00 0.00 C ATOM 119 C GLN A 26 -4.354 -3.225 -0.742 1.00 0.00 C ATOM 120 O GLN A 26 -3.288 -3.839 -0.687 1.00 0.00 O ATOM 121 CB GLN A 26 -6.139 -4.325 0.639 1.00 0.00 C ATOM 122 CG GLN A 26 -5.391 -5.645 0.531 1.00 0.00 C ATOM 123 CD GLN A 26 -5.593 -6.325 -0.811 1.00 0.00 C ATOM 124 OE1 GLN A 26 -5.827 -5.532 -1.852 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -5.545 -7.551 -0.911 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.867 -1.975 -0.235 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.606 -3.009 1.363 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.640 -4.281 1.606 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.917 -4.296 -0.124 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.327 -5.469 0.688 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.724 -6.313 1.326 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.363 -8.123 -0.087 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.688 -7.995 -1.818 1.00 0.00 H new ATOM 134 N GLN A 27 -4.799 -2.642 -1.851 1.00 0.00 N ATOM 135 CA GLN A 27 -4.044 -2.686 -3.097 1.00 0.00 C ATOM 136 C GLN A 27 -2.925 -1.650 -3.082 1.00 0.00 C ATOM 137 O GLN A 27 -2.323 -1.352 -4.114 1.00 0.00 O ATOM 138 CB GLN A 27 -4.977 -2.441 -4.284 1.00 0.00 C ATOM 139 CG GLN A 27 -5.672 -1.089 -4.244 1.00 0.00 C ATOM 140 CD GLN A 27 -6.843 -1.003 -5.204 1.00 0.00 C ATOM 141 OE1 GLN A 27 -7.532 -2.122 -5.401 1.00 0.00 O flip ATOM 142 NE2 GLN A 27 -7.134 0.059 -5.754 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.681 -2.133 -1.911 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.596 -3.675 -3.198 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.404 -2.518 -5.208 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.731 -3.227 -4.311 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.024 -0.896 -3.231 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.951 -0.308 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.578 0.895 -5.575 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.931 0.103 -6.389 1.00 0.00 H new ATOM 151 N GLN A 28 -2.655 -1.108 -1.900 1.00 0.00 N ATOM 152 CA GLN A 28 -1.608 -0.109 -1.728 1.00 0.00 C ATOM 153 C GLN A 28 -0.914 -0.295 -0.384 1.00 0.00 C ATOM 154 O GLN A 28 0.015 0.439 -0.046 1.00 0.00 O ATOM 155 CB GLN A 28 -2.198 1.298 -1.827 1.00 0.00 C ATOM 156 CG GLN A 28 -3.334 1.552 -0.849 1.00 0.00 C ATOM 157 CD GLN A 28 -3.934 2.937 -0.995 1.00 0.00 C ATOM 158 OE1 GLN A 28 -3.928 3.518 -2.080 1.00 0.00 O ATOM 159 NE2 GLN A 28 -4.463 3.473 0.100 1.00 0.00 N ATOM 0 H GLN A 28 -3.151 -1.346 -1.041 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.872 -0.237 -2.521 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.408 2.028 -1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.560 1.460 -2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.113 0.805 -1.002 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.966 1.425 0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.447 2.957 0.980 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.885 4.401 0.061 1.00 0.00 H new ATOM 168 N SER A 29 -1.376 -1.281 0.380 1.00 0.00 N ATOM 169 CA SER A 29 -0.804 -1.568 1.689 1.00 0.00 C ATOM 170 C SER A 29 0.087 -2.806 1.642 1.00 0.00 C ATOM 171 O SER A 29 0.773 -3.124 2.615 1.00 0.00 O ATOM 172 CB SER A 29 -1.917 -1.770 2.718 1.00 0.00 C ATOM 173 OG SER A 29 -1.384 -2.055 4.000 1.00 0.00 O ATOM 0 H SER A 29 -2.146 -1.895 0.113 1.00 0.00 H new ATOM 0 HA SER A 29 -0.191 -0.715 1.982 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.535 -0.874 2.769 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.565 -2.587 2.401 1.00 0.00 H new ATOM 0 HG SER A 29 -0.499 -2.465 3.903 1.00 0.00 H new ATOM 179 N TYR A 30 0.076 -3.502 0.509 1.00 0.00 N ATOM 180 CA TYR A 30 0.883 -4.708 0.350 1.00 0.00 C ATOM 181 C TYR A 30 2.224 -4.386 -0.299 1.00 0.00 C ATOM 182 O TYR A 30 3.134 -5.215 -0.314 1.00 0.00 O ATOM 183 CB TYR A 30 0.132 -5.750 -0.484 1.00 0.00 C ATOM 184 CG TYR A 30 0.104 -5.446 -1.966 1.00 0.00 C ATOM 185 CD1 TYR A 30 -0.708 -4.439 -2.473 1.00 0.00 C ATOM 186 CD2 TYR A 30 0.888 -6.167 -2.856 1.00 0.00 C ATOM 187 CE1 TYR A 30 -0.735 -4.160 -3.827 1.00 0.00 C ATOM 188 CE2 TYR A 30 0.868 -5.894 -4.211 1.00 0.00 C ATOM 189 CZ TYR A 30 0.054 -4.890 -4.690 1.00 0.00 C ATOM 190 OH TYR A 30 0.029 -4.615 -6.038 1.00 0.00 O ATOM 0 H TYR A 30 -0.480 -3.253 -0.309 1.00 0.00 H new ATOM 0 HA TYR A 30 1.071 -5.119 1.342 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.595 -6.725 -0.332 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.892 -5.823 -0.119 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.327 -3.866 -1.799 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.525 -6.955 -2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.371 -3.374 -4.207 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.486 -6.463 -4.890 1.00 0.00 H new ATOM 0 HH TYR A 30 0.643 -5.218 -6.506 1.00 0.00 H new ATOM 200 N LEU A 31 2.338 -3.177 -0.836 1.00 0.00 N ATOM 201 CA LEU A 31 3.569 -2.745 -1.488 1.00 0.00 C ATOM 202 C LEU A 31 4.553 -2.165 -0.473 1.00 0.00 C ATOM 203 O LEU A 31 5.635 -1.703 -0.837 1.00 0.00 O ATOM 204 CB LEU A 31 3.263 -1.723 -2.588 1.00 0.00 C ATOM 205 CG LEU A 31 2.233 -0.651 -2.225 1.00 0.00 C ATOM 206 CD1 LEU A 31 2.848 0.404 -1.319 1.00 0.00 C ATOM 207 CD2 LEU A 31 1.668 -0.010 -3.483 1.00 0.00 C ATOM 0 H LEU A 31 1.594 -2.479 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 31 4.034 -3.618 -1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.193 -1.228 -2.868 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.909 -2.259 -3.469 1.00 0.00 H new ATOM 0 HG LEU A 31 1.417 -1.130 -1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.098 1.156 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.203 -0.066 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.685 0.880 -1.830 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.937 0.750 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.476 0.452 -4.050 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.186 -0.772 -4.095 1.00 0.00 H new ATOM 219 N ASP A 32 4.167 -2.197 0.799 1.00 0.00 N ATOM 220 CA ASP A 32 5.013 -1.688 1.874 1.00 0.00 C ATOM 221 C ASP A 32 5.051 -2.671 3.039 1.00 0.00 C ATOM 222 O ASP A 32 5.531 -2.345 4.124 1.00 0.00 O ATOM 223 CB ASP A 32 4.508 -0.328 2.363 1.00 0.00 C ATOM 224 CG ASP A 32 4.796 0.789 1.380 1.00 0.00 C ATOM 225 OD1 ASP A 32 5.907 0.806 0.809 1.00 0.00 O ATOM 226 OD2 ASP A 32 3.914 1.652 1.187 1.00 0.00 O ATOM 0 H ASP A 32 3.271 -2.571 1.111 1.00 0.00 H new ATOM 0 HA ASP A 32 6.022 -1.568 1.478 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.434 -0.385 2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.975 -0.094 3.320 1.00 0.00 H new