USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 682 THR OG1 : rot 28:sc= 0.171 USER MOD Single : A 684 THR OG1 : rot 180:sc= 0 USER MOD Single : A 686 TYR OH : rot 180:sc= 0 USER MOD Single : A 687 SER OG : rot 69:sc= 1.23 USER MOD Single : A 691 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -14.391 -0.282 -0.513 1.00 41.53 N ATOM 84 CA THR A 682 -13.288 -0.205 -1.449 1.00 53.45 C ATOM 85 C THR A 682 -12.224 0.816 -0.993 1.00 45.11 C ATOM 86 O THR A 682 -11.018 0.586 -1.153 1.00 60.40 O ATOM 87 CB THR A 682 -13.830 0.157 -2.847 1.00 2.40 C ATOM 88 OG1 THR A 682 -14.829 -0.816 -3.224 1.00 11.13 O ATOM 89 CG2 THR A 682 -12.724 0.160 -3.886 1.00 13.24 C ATOM 0 HA THR A 682 -12.799 -1.178 -1.490 1.00 53.45 H new ATOM 0 HB THR A 682 -14.259 1.158 -2.804 1.00 2.40 H new ATOM 0 HG1 THR A 682 -15.247 -1.185 -2.418 1.00 11.13 H new ATOM 0 HG21 THR A 682 -13.140 0.419 -4.860 1.00 13.24 H new ATOM 0 HG22 THR A 682 -11.966 0.893 -3.609 1.00 13.24 H new ATOM 0 HG23 THR A 682 -12.270 -0.830 -3.937 1.00 13.24 H new ATOM 97 N GLU A 683 -12.666 1.897 -0.379 1.00 45.43 N ATOM 98 CA GLU A 683 -11.754 2.927 0.091 1.00 13.55 C ATOM 99 C GLU A 683 -10.919 2.385 1.237 1.00 25.12 C ATOM 100 O GLU A 683 -9.722 2.645 1.322 1.00 43.14 O ATOM 101 CB GLU A 683 -12.516 4.165 0.544 1.00 33.31 C ATOM 102 CG GLU A 683 -13.387 4.789 -0.534 1.00 61.24 C ATOM 103 CD GLU A 683 -12.596 5.219 -1.733 1.00 74.24 C ATOM 104 OE1 GLU A 683 -11.905 6.269 -1.660 1.00 20.30 O ATOM 105 OE2 GLU A 683 -12.625 4.512 -2.755 1.00 64.30 O ATOM 0 H GLU A 683 -13.651 2.086 -0.193 1.00 45.43 H new ATOM 0 HA GLU A 683 -11.101 3.213 -0.734 1.00 13.55 H new ATOM 0 HB2 GLU A 683 -13.144 3.900 1.395 1.00 33.31 H new ATOM 0 HB3 GLU A 683 -11.801 4.910 0.894 1.00 33.31 H new ATOM 0 HG2 GLU A 683 -14.148 4.072 -0.843 1.00 61.24 H new ATOM 0 HG3 GLU A 683 -13.911 5.651 -0.120 1.00 61.24 H new ATOM 112 N THR A 684 -11.556 1.600 2.091 1.00 15.30 N ATOM 113 CA THR A 684 -10.912 0.994 3.233 1.00 70.32 C ATOM 114 C THR A 684 -9.801 0.044 2.759 1.00 42.12 C ATOM 115 O THR A 684 -8.697 0.015 3.320 1.00 55.22 O ATOM 116 CB THR A 684 -11.938 0.183 4.047 1.00 23.20 C ATOM 117 OG1 THR A 684 -13.083 1.001 4.343 1.00 70.41 O ATOM 118 CG2 THR A 684 -11.327 -0.311 5.341 1.00 31.34 C ATOM 0 H THR A 684 -12.545 1.367 2.005 1.00 15.30 H new ATOM 0 HA THR A 684 -10.489 1.783 3.854 1.00 70.32 H new ATOM 0 HB THR A 684 -12.244 -0.677 3.452 1.00 23.20 H new ATOM 0 HG1 THR A 684 -13.733 0.480 4.859 1.00 70.41 H new ATOM 0 HG21 THR A 684 -12.069 -0.881 5.900 1.00 31.34 H new ATOM 0 HG22 THR A 684 -10.471 -0.949 5.119 1.00 31.34 H new ATOM 0 HG23 THR A 684 -11.000 0.541 5.937 1.00 31.34 H new ATOM 126 N VAL A 685 -10.103 -0.687 1.705 1.00 23.34 N ATOM 127 CA VAL A 685 -9.193 -1.662 1.130 1.00 11.25 C ATOM 128 C VAL A 685 -7.960 -0.984 0.572 1.00 35.20 C ATOM 129 O VAL A 685 -6.836 -1.373 0.869 1.00 5.11 O ATOM 130 CB VAL A 685 -9.887 -2.464 0.026 1.00 25.04 C ATOM 131 CG1 VAL A 685 -8.946 -3.497 -0.580 1.00 61.12 C ATOM 132 CG2 VAL A 685 -11.115 -3.128 0.589 1.00 22.11 C ATOM 0 H VAL A 685 -10.996 -0.621 1.217 1.00 23.34 H new ATOM 0 HA VAL A 685 -8.889 -2.344 1.924 1.00 11.25 H new ATOM 0 HB VAL A 685 -10.179 -1.782 -0.773 1.00 25.04 H new ATOM 0 HG11 VAL A 685 -9.468 -4.051 -1.361 1.00 61.12 H new ATOM 0 HG12 VAL A 685 -8.080 -2.993 -1.009 1.00 61.12 H new ATOM 0 HG13 VAL A 685 -8.616 -4.188 0.196 1.00 61.12 H new ATOM 0 HG21 VAL A 685 -11.611 -3.700 -0.195 1.00 22.11 H new ATOM 0 HG22 VAL A 685 -10.827 -3.797 1.400 1.00 22.11 H new ATOM 0 HG23 VAL A 685 -11.797 -2.368 0.971 1.00 22.11 H new ATOM 142 N TYR A 686 -8.157 0.040 -0.210 1.00 35.44 N ATOM 143 CA TYR A 686 -7.029 0.756 -0.735 1.00 52.20 C ATOM 144 C TYR A 686 -6.289 1.515 0.335 1.00 2.14 C ATOM 145 O TYR A 686 -5.101 1.762 0.209 1.00 10.42 O ATOM 146 CB TYR A 686 -7.377 1.587 -1.961 1.00 72.25 C ATOM 147 CG TYR A 686 -7.666 0.698 -3.134 1.00 44.44 C ATOM 148 CD1 TYR A 686 -6.629 0.032 -3.758 1.00 3.43 C ATOM 149 CD2 TYR A 686 -8.954 0.483 -3.592 1.00 64.24 C ATOM 150 CE1 TYR A 686 -6.855 -0.813 -4.805 1.00 74.03 C ATOM 151 CE2 TYR A 686 -9.193 -0.378 -4.646 1.00 30.43 C ATOM 152 CZ TYR A 686 -8.134 -1.023 -5.249 1.00 1.12 C ATOM 153 OH TYR A 686 -8.357 -1.892 -6.295 1.00 15.10 O ATOM 0 H TYR A 686 -9.071 0.393 -0.494 1.00 35.44 H new ATOM 0 HA TYR A 686 -6.322 0.011 -1.100 1.00 52.20 H new ATOM 0 HB2 TYR A 686 -8.244 2.213 -1.749 1.00 72.25 H new ATOM 0 HB3 TYR A 686 -6.551 2.257 -2.200 1.00 72.25 H new ATOM 0 HD1 TYR A 686 -5.618 0.183 -3.410 1.00 3.43 H new ATOM 0 HD2 TYR A 686 -9.781 0.993 -3.121 1.00 64.24 H new ATOM 0 HE1 TYR A 686 -6.027 -1.316 -5.283 1.00 74.03 H new ATOM 0 HE2 TYR A 686 -10.201 -0.544 -4.995 1.00 30.43 H new ATOM 0 HH TYR A 686 -9.317 -1.931 -6.489 1.00 15.10 H new ATOM 163 N SER A 687 -6.971 1.831 1.414 1.00 15.30 N ATOM 164 CA SER A 687 -6.317 2.461 2.525 1.00 4.31 C ATOM 165 C SER A 687 -5.400 1.459 3.242 1.00 13.12 C ATOM 166 O SER A 687 -4.307 1.813 3.659 1.00 62.12 O ATOM 167 CB SER A 687 -7.317 3.095 3.478 1.00 51.45 C ATOM 168 OG SER A 687 -8.074 4.090 2.805 1.00 34.23 O ATOM 0 H SER A 687 -7.969 1.661 1.540 1.00 15.30 H new ATOM 0 HA SER A 687 -5.697 3.271 2.141 1.00 4.31 H new ATOM 0 HB2 SER A 687 -7.983 2.331 3.879 1.00 51.45 H new ATOM 0 HB3 SER A 687 -6.793 3.538 4.325 1.00 51.45 H new ATOM 0 HG SER A 687 -8.661 3.664 2.146 1.00 34.23 H new ATOM 174 N GLU A 688 -5.824 0.186 3.344 1.00 34.24 N ATOM 175 CA GLU A 688 -4.964 -0.811 3.963 1.00 43.11 C ATOM 176 C GLU A 688 -3.785 -1.161 3.067 1.00 60.13 C ATOM 177 O GLU A 688 -2.723 -1.530 3.549 1.00 45.12 O ATOM 178 CB GLU A 688 -5.698 -2.056 4.480 1.00 63.22 C ATOM 179 CG GLU A 688 -6.511 -2.794 3.460 1.00 33.12 C ATOM 180 CD GLU A 688 -7.005 -4.111 3.971 1.00 4.01 C ATOM 181 OE1 GLU A 688 -8.066 -4.158 4.615 1.00 2.12 O ATOM 182 OE2 GLU A 688 -6.337 -5.137 3.736 1.00 44.44 O ATOM 0 H GLU A 688 -6.726 -0.158 3.015 1.00 34.24 H new ATOM 0 HA GLU A 688 -4.573 -0.338 4.864 1.00 43.11 H new ATOM 0 HB2 GLU A 688 -4.962 -2.743 4.899 1.00 63.22 H new ATOM 0 HB3 GLU A 688 -6.356 -1.756 5.296 1.00 63.22 H new ATOM 0 HG2 GLU A 688 -7.361 -2.180 3.163 1.00 33.12 H new ATOM 0 HG3 GLU A 688 -5.908 -2.957 2.567 1.00 33.12 H new ATOM 189 N VAL A 689 -3.965 -1.018 1.766 1.00 43.11 N ATOM 190 CA VAL A 689 -2.861 -1.183 0.833 1.00 1.53 C ATOM 191 C VAL A 689 -1.881 -0.018 0.991 1.00 1.03 C ATOM 192 O VAL A 689 -0.673 -0.193 0.897 1.00 12.31 O ATOM 193 CB VAL A 689 -3.346 -1.322 -0.633 1.00 4.50 C ATOM 194 CG1 VAL A 689 -2.167 -1.402 -1.602 1.00 43.23 C ATOM 195 CG2 VAL A 689 -4.183 -2.575 -0.758 1.00 23.42 C ATOM 0 H VAL A 689 -4.859 -0.789 1.332 1.00 43.11 H new ATOM 0 HA VAL A 689 -2.349 -2.115 1.072 1.00 1.53 H new ATOM 0 HB VAL A 689 -3.936 -0.442 -0.888 1.00 4.50 H new ATOM 0 HG11 VAL A 689 -2.540 -1.499 -2.622 1.00 43.23 H new ATOM 0 HG12 VAL A 689 -1.566 -0.496 -1.520 1.00 43.23 H new ATOM 0 HG13 VAL A 689 -1.552 -2.268 -1.357 1.00 43.23 H new ATOM 0 HG21 VAL A 689 -4.528 -2.681 -1.786 1.00 23.42 H new ATOM 0 HG22 VAL A 689 -3.582 -3.443 -0.486 1.00 23.42 H new ATOM 0 HG23 VAL A 689 -5.043 -2.506 -0.092 1.00 23.42 H new ATOM 205 N ARG A 690 -2.414 1.165 1.275 1.00 42.24 N ATOM 206 CA ARG A 690 -1.594 2.315 1.572 1.00 14.21 C ATOM 207 C ARG A 690 -0.848 2.111 2.894 1.00 24.33 C ATOM 208 O ARG A 690 0.260 2.602 3.077 1.00 2.14 O ATOM 209 CB ARG A 690 -2.432 3.587 1.591 1.00 50.12 C ATOM 210 CG ARG A 690 -2.983 3.994 0.228 1.00 70.00 C ATOM 211 CD ARG A 690 -1.860 4.299 -0.750 1.00 14.04 C ATOM 212 NE ARG A 690 -2.352 4.705 -2.069 1.00 22.31 N ATOM 213 CZ ARG A 690 -1.595 5.279 -3.013 1.00 51.41 C ATOM 214 NH1 ARG A 690 -0.320 5.567 -2.761 1.00 2.12 N ATOM 215 NH2 ARG A 690 -2.121 5.577 -4.196 1.00 43.22 N ATOM 0 H ARG A 690 -3.418 1.345 1.304 1.00 42.24 H new ATOM 0 HA ARG A 690 -0.850 2.427 0.783 1.00 14.21 H new ATOM 0 HB2 ARG A 690 -3.265 3.450 2.281 1.00 50.12 H new ATOM 0 HB3 ARG A 690 -1.825 4.403 1.983 1.00 50.12 H new ATOM 0 HG2 ARG A 690 -3.607 3.193 -0.169 1.00 70.00 H new ATOM 0 HG3 ARG A 690 -3.621 4.871 0.338 1.00 70.00 H new ATOM 0 HD2 ARG A 690 -1.233 5.091 -0.341 1.00 14.04 H new ATOM 0 HD3 ARG A 690 -1.229 3.417 -0.858 1.00 14.04 H new ATOM 0 HE ARG A 690 -3.336 4.540 -2.282 1.00 22.31 H new ATOM 0 HH11 ARG A 690 0.081 5.350 -1.848 1.00 2.12 H new ATOM 0 HH12 ARG A 690 0.256 6.004 -3.480 1.00 2.12 H new ATOM 0 HH21 ARG A 690 -3.101 5.369 -4.385 1.00 43.22 H new ATOM 0 HH22 ARG A 690 -1.544 6.014 -4.915 1.00 43.22 H new ATOM 229 N LYS A 691 -1.471 1.375 3.801 1.00 63.11 N ATOM 230 CA LYS A 691 -0.846 0.987 5.070 1.00 24.44 C ATOM 231 C LYS A 691 0.256 -0.041 4.812 1.00 53.40 C ATOM 232 O LYS A 691 1.202 -0.169 5.582 1.00 72.20 O ATOM 233 CB LYS A 691 -1.880 0.416 6.049 1.00 1.51 C ATOM 234 CG LYS A 691 -2.975 1.390 6.439 1.00 25.42 C ATOM 235 CD LYS A 691 -4.010 0.725 7.331 1.00 45.32 C ATOM 236 CE LYS A 691 -5.131 1.681 7.685 1.00 23.30 C ATOM 237 NZ LYS A 691 -6.182 1.030 8.493 1.00 31.44 N ATOM 0 H LYS A 691 -2.423 1.027 3.685 1.00 63.11 H new ATOM 0 HA LYS A 691 -0.412 1.879 5.522 1.00 24.44 H new ATOM 0 HB2 LYS A 691 -2.337 -0.467 5.602 1.00 1.51 H new ATOM 0 HB3 LYS A 691 -1.365 0.086 6.951 1.00 1.51 H new ATOM 0 HG2 LYS A 691 -2.538 2.243 6.958 1.00 25.42 H new ATOM 0 HG3 LYS A 691 -3.459 1.776 5.542 1.00 25.42 H new ATOM 0 HD2 LYS A 691 -4.421 -0.149 6.825 1.00 45.32 H new ATOM 0 HD3 LYS A 691 -3.531 0.369 8.243 1.00 45.32 H new ATOM 0 HE2 LYS A 691 -4.724 2.529 8.236 1.00 23.30 H new ATOM 0 HE3 LYS A 691 -5.571 2.078 6.770 1.00 23.30 H new ATOM 0 HZ1 LYS A 691 -6.929 1.720 8.712 1.00 31.44 H new ATOM 0 HZ2 LYS A 691 -6.590 0.237 7.958 1.00 31.44 H new ATOM 0 HZ3 LYS A 691 -5.769 0.674 9.378 1.00 31.44 H new ATOM 251 N ALA A 692 0.103 -0.785 3.734 1.00 15.33 N ATOM 252 CA ALA A 692 1.061 -1.799 3.328 1.00 44.42 C ATOM 253 C ALA A 692 2.271 -1.167 2.607 1.00 5.41 C ATOM 254 O ALA A 692 3.290 -1.833 2.379 1.00 13.55 O ATOM 255 CB ALA A 692 0.373 -2.843 2.438 1.00 51.51 C ATOM 0 H ALA A 692 -0.698 -0.703 3.108 1.00 15.33 H new ATOM 0 HA ALA A 692 1.438 -2.296 4.222 1.00 44.42 H new ATOM 0 HB1 ALA A 692 1.098 -3.600 2.138 1.00 51.51 H new ATOM 0 HB2 ALA A 692 -0.437 -3.316 2.992 1.00 51.51 H new ATOM 0 HB3 ALA A 692 -0.031 -2.355 1.551 1.00 51.51 H new ATOM 261 N VAL A 693 2.155 0.118 2.264 1.00 30.41 N ATOM 262 CA VAL A 693 3.224 0.853 1.564 1.00 3.13 C ATOM 263 C VAL A 693 4.531 0.987 2.399 1.00 44.22 C ATOM 264 O VAL A 693 5.608 0.704 1.877 1.00 64.33 O ATOM 265 CB VAL A 693 2.750 2.241 1.017 1.00 74.24 C ATOM 266 CG1 VAL A 693 3.905 3.009 0.375 1.00 54.20 C ATOM 267 CG2 VAL A 693 1.650 2.041 -0.009 1.00 74.00 C ATOM 0 H VAL A 693 1.326 0.679 2.459 1.00 30.41 H new ATOM 0 HA VAL A 693 3.470 0.235 0.701 1.00 3.13 H new ATOM 0 HB VAL A 693 2.374 2.823 1.859 1.00 74.24 H new ATOM 0 HG11 VAL A 693 3.543 3.968 0.005 1.00 54.20 H new ATOM 0 HG12 VAL A 693 4.686 3.177 1.116 1.00 54.20 H new ATOM 0 HG13 VAL A 693 4.310 2.430 -0.455 1.00 54.20 H new ATOM 0 HG21 VAL A 693 1.324 3.010 -0.386 1.00 74.00 H new ATOM 0 HG22 VAL A 693 2.028 1.439 -0.835 1.00 74.00 H new ATOM 0 HG23 VAL A 693 0.807 1.530 0.456 1.00 74.00 H new ATOM 277 N PRO A 694 4.482 1.423 3.699 1.00 65.33 N ATOM 278 CA PRO A 694 5.693 1.490 4.543 1.00 44.10 C ATOM 279 C PRO A 694 6.383 0.118 4.674 1.00 22.34 C ATOM 280 O PRO A 694 7.592 0.038 4.890 1.00 70.32 O ATOM 281 CB PRO A 694 5.185 1.985 5.905 1.00 20.10 C ATOM 282 CG PRO A 694 3.704 1.812 5.862 1.00 44.03 C ATOM 283 CD PRO A 694 3.304 1.937 4.420 1.00 32.13 C ATOM 0 HA PRO A 694 6.448 2.148 4.113 1.00 44.10 H new ATOM 0 HB2 PRO A 694 5.624 1.410 6.721 1.00 20.10 H new ATOM 0 HB3 PRO A 694 5.454 3.028 6.069 1.00 20.10 H new ATOM 0 HG2 PRO A 694 3.415 0.840 6.262 1.00 44.03 H new ATOM 0 HG3 PRO A 694 3.207 2.568 6.470 1.00 44.03 H new ATOM 0 HD2 PRO A 694 2.410 1.354 4.198 1.00 32.13 H new ATOM 0 HD3 PRO A 694 3.086 2.970 4.151 1.00 32.13 H new ATOM 291 N ASP A 695 5.618 -0.944 4.535 1.00 54.21 N ATOM 292 CA ASP A 695 6.182 -2.287 4.541 1.00 54.04 C ATOM 293 C ASP A 695 6.880 -2.554 3.213 1.00 23.20 C ATOM 294 O ASP A 695 7.966 -3.108 3.170 1.00 63.23 O ATOM 295 CB ASP A 695 5.093 -3.326 4.784 1.00 23.11 C ATOM 296 CG ASP A 695 5.596 -4.752 4.666 1.00 23.45 C ATOM 297 OD1 ASP A 695 5.545 -5.316 3.547 1.00 51.24 O ATOM 298 OD2 ASP A 695 6.016 -5.343 5.686 1.00 53.11 O ATOM 0 H ASP A 695 4.606 -0.909 4.416 1.00 54.21 H new ATOM 0 HA ASP A 695 6.909 -2.361 5.350 1.00 54.04 H new ATOM 0 HB2 ASP A 695 4.672 -3.177 5.778 1.00 23.11 H new ATOM 0 HB3 ASP A 695 4.285 -3.171 4.069 1.00 23.11 H new ATOM 303 N ALA A 696 6.250 -2.126 2.137 1.00 3.52 N ATOM 304 CA ALA A 696 6.798 -2.297 0.803 1.00 41.30 C ATOM 305 C ALA A 696 8.127 -1.565 0.665 1.00 10.34 C ATOM 306 O ALA A 696 9.093 -2.113 0.125 1.00 63.10 O ATOM 307 CB ALA A 696 5.807 -1.825 -0.247 1.00 3.03 C ATOM 0 H ALA A 696 5.347 -1.652 2.161 1.00 3.52 H new ATOM 0 HA ALA A 696 6.982 -3.359 0.643 1.00 41.30 H new ATOM 0 HB1 ALA A 696 6.236 -1.961 -1.240 1.00 3.03 H new ATOM 0 HB2 ALA A 696 4.888 -2.405 -0.166 1.00 3.03 H new ATOM 0 HB3 ALA A 696 5.585 -0.770 -0.089 1.00 3.03 H new ATOM 313 N VAL A 697 8.188 -0.344 1.185 1.00 35.14 N ATOM 314 CA VAL A 697 9.411 0.434 1.110 1.00 41.13 C ATOM 315 C VAL A 697 10.533 -0.190 1.953 1.00 42.44 C ATOM 316 O VAL A 697 11.670 -0.275 1.498 1.00 60.51 O ATOM 317 CB VAL A 697 9.229 1.946 1.482 1.00 4.44 C ATOM 318 CG1 VAL A 697 8.734 2.127 2.896 1.00 63.32 C ATOM 319 CG2 VAL A 697 10.533 2.682 1.285 1.00 64.23 C ATOM 0 H VAL A 697 7.413 0.121 1.657 1.00 35.14 H new ATOM 0 HA VAL A 697 9.697 0.406 0.059 1.00 41.13 H new ATOM 0 HB VAL A 697 8.470 2.362 0.819 1.00 4.44 H new ATOM 0 HG11 VAL A 697 8.623 3.190 3.109 1.00 63.32 H new ATOM 0 HG12 VAL A 697 7.770 1.631 3.010 1.00 63.32 H new ATOM 0 HG13 VAL A 697 9.451 1.691 3.591 1.00 63.32 H new ATOM 0 HG21 VAL A 697 10.401 3.732 1.545 1.00 64.23 H new ATOM 0 HG22 VAL A 697 11.299 2.243 1.925 1.00 64.23 H new ATOM 0 HG23 VAL A 697 10.842 2.602 0.243 1.00 64.23 H new