USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=5 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 41:sc= 0.298 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 66:sc= 1.04 USER MOD Single : A 691 LYS NZ :NH3+ -129:sc= 0.511 (180deg=-0.0218) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -14.350 0.058 -0.920 1.00 50.45 N ATOM 84 CA THR A 682 -13.146 0.174 -1.689 1.00 4.42 C ATOM 85 C THR A 682 -12.109 1.093 -0.996 1.00 53.31 C ATOM 86 O THR A 682 -10.897 0.850 -1.077 1.00 42.31 O ATOM 87 CB THR A 682 -13.513 0.711 -3.087 1.00 71.43 C ATOM 88 OG1 THR A 682 -14.581 -0.110 -3.624 1.00 53.33 O ATOM 89 CG2 THR A 682 -12.322 0.647 -4.026 1.00 10.45 C ATOM 0 HA THR A 682 -12.680 -0.807 -1.777 1.00 4.42 H new ATOM 0 HB THR A 682 -13.824 1.752 -2.998 1.00 71.43 H new ATOM 0 HG1 THR A 682 -15.227 -0.311 -2.915 1.00 53.33 H new ATOM 0 HG21 THR A 682 -12.609 1.032 -5.005 1.00 10.45 H new ATOM 0 HG22 THR A 682 -11.508 1.250 -3.623 1.00 10.45 H new ATOM 0 HG23 THR A 682 -11.992 -0.387 -4.125 1.00 10.45 H new ATOM 97 N GLU A 683 -12.589 2.106 -0.280 1.00 0.51 N ATOM 98 CA GLU A 683 -11.703 3.044 0.410 1.00 62.24 C ATOM 99 C GLU A 683 -10.926 2.331 1.498 1.00 52.54 C ATOM 100 O GLU A 683 -9.723 2.517 1.629 1.00 32.31 O ATOM 101 CB GLU A 683 -12.464 4.216 1.013 1.00 21.24 C ATOM 102 CG GLU A 683 -13.219 5.069 0.020 1.00 54.21 C ATOM 103 CD GLU A 683 -13.894 6.237 0.691 1.00 63.43 C ATOM 104 OE1 GLU A 683 -14.945 6.043 1.328 1.00 64.53 O ATOM 105 OE2 GLU A 683 -13.388 7.378 0.585 1.00 70.43 O ATOM 0 H GLU A 683 -13.583 2.300 -0.161 1.00 0.51 H new ATOM 0 HA GLU A 683 -11.015 3.441 -0.336 1.00 62.24 H new ATOM 0 HB2 GLU A 683 -13.170 3.831 1.748 1.00 21.24 H new ATOM 0 HB3 GLU A 683 -11.758 4.850 1.550 1.00 21.24 H new ATOM 0 HG2 GLU A 683 -12.532 5.435 -0.743 1.00 54.21 H new ATOM 0 HG3 GLU A 683 -13.966 4.460 -0.489 1.00 54.21 H new ATOM 112 N THR A 684 -11.625 1.503 2.259 1.00 41.31 N ATOM 113 CA THR A 684 -11.027 0.713 3.323 1.00 61.01 C ATOM 114 C THR A 684 -9.924 -0.199 2.770 1.00 1.13 C ATOM 115 O THR A 684 -8.894 -0.422 3.417 1.00 21.43 O ATOM 116 CB THR A 684 -12.116 -0.115 4.049 1.00 23.24 C ATOM 117 OG1 THR A 684 -13.109 0.786 4.591 1.00 53.01 O ATOM 118 CG2 THR A 684 -11.525 -0.949 5.176 1.00 65.33 C ATOM 0 H THR A 684 -12.629 1.360 2.155 1.00 41.31 H new ATOM 0 HA THR A 684 -10.569 1.390 4.044 1.00 61.01 H new ATOM 0 HB THR A 684 -12.568 -0.795 3.327 1.00 23.24 H new ATOM 0 HG1 THR A 684 -13.803 0.269 5.051 1.00 53.01 H new ATOM 0 HG21 THR A 684 -12.318 -1.517 5.663 1.00 65.33 H new ATOM 0 HG22 THR A 684 -10.783 -1.637 4.769 1.00 65.33 H new ATOM 0 HG23 THR A 684 -11.050 -0.292 5.904 1.00 65.33 H new ATOM 126 N VAL A 685 -10.129 -0.674 1.561 1.00 44.55 N ATOM 127 CA VAL A 685 -9.161 -1.515 0.893 1.00 23.12 C ATOM 128 C VAL A 685 -7.908 -0.718 0.582 1.00 5.44 C ATOM 129 O VAL A 685 -6.804 -1.145 0.879 1.00 11.33 O ATOM 130 CB VAL A 685 -9.739 -2.111 -0.391 1.00 72.42 C ATOM 131 CG1 VAL A 685 -8.716 -2.988 -1.104 1.00 23.12 C ATOM 132 CG2 VAL A 685 -10.975 -2.905 -0.055 1.00 21.41 C ATOM 0 H VAL A 685 -10.970 -0.488 1.014 1.00 44.55 H new ATOM 0 HA VAL A 685 -8.907 -2.338 1.561 1.00 23.12 H new ATOM 0 HB VAL A 685 -10.000 -1.299 -1.069 1.00 72.42 H new ATOM 0 HG11 VAL A 685 -9.158 -3.397 -2.013 1.00 23.12 H new ATOM 0 HG12 VAL A 685 -7.842 -2.391 -1.362 1.00 23.12 H new ATOM 0 HG13 VAL A 685 -8.416 -3.805 -0.447 1.00 23.12 H new ATOM 0 HG21 VAL A 685 -11.392 -3.333 -0.967 1.00 21.41 H new ATOM 0 HG22 VAL A 685 -10.716 -3.707 0.636 1.00 21.41 H new ATOM 0 HG23 VAL A 685 -11.713 -2.251 0.409 1.00 21.41 H new ATOM 142 N TYR A 686 -8.078 0.456 0.011 1.00 44.22 N ATOM 143 CA TYR A 686 -6.938 1.309 -0.250 1.00 71.23 C ATOM 144 C TYR A 686 -6.298 1.796 1.031 1.00 31.11 C ATOM 145 O TYR A 686 -5.116 2.073 1.065 1.00 1.15 O ATOM 146 CB TYR A 686 -7.260 2.446 -1.207 1.00 62.42 C ATOM 147 CG TYR A 686 -7.473 1.958 -2.614 1.00 62.40 C ATOM 148 CD1 TYR A 686 -6.391 1.551 -3.378 1.00 54.03 C ATOM 149 CD2 TYR A 686 -8.730 1.898 -3.181 1.00 41.44 C ATOM 150 CE1 TYR A 686 -6.554 1.099 -4.666 1.00 62.42 C ATOM 151 CE2 TYR A 686 -8.904 1.445 -4.471 1.00 63.55 C ATOM 152 CZ TYR A 686 -7.813 1.048 -5.210 1.00 22.25 C ATOM 153 OH TYR A 686 -7.987 0.593 -6.506 1.00 4.54 O ATOM 0 H TYR A 686 -8.979 0.837 -0.277 1.00 44.22 H new ATOM 0 HA TYR A 686 -6.198 0.692 -0.761 1.00 71.23 H new ATOM 0 HB2 TYR A 686 -8.155 2.965 -0.864 1.00 62.42 H new ATOM 0 HB3 TYR A 686 -6.446 3.171 -1.195 1.00 62.42 H new ATOM 0 HD1 TYR A 686 -5.399 1.590 -2.953 1.00 54.03 H new ATOM 0 HD2 TYR A 686 -9.589 2.210 -2.606 1.00 41.44 H new ATOM 0 HE1 TYR A 686 -5.698 0.786 -5.245 1.00 62.42 H new ATOM 0 HE2 TYR A 686 -9.894 1.402 -4.901 1.00 63.55 H new ATOM 0 HH TYR A 686 -8.939 0.619 -6.737 1.00 4.54 H new ATOM 163 N SER A 687 -7.078 1.856 2.091 1.00 30.32 N ATOM 164 CA SER A 687 -6.559 2.216 3.395 1.00 4.32 C ATOM 165 C SER A 687 -5.619 1.122 3.900 1.00 51.21 C ATOM 166 O SER A 687 -4.532 1.415 4.403 1.00 13.31 O ATOM 167 CB SER A 687 -7.691 2.449 4.390 1.00 51.43 C ATOM 168 OG SER A 687 -8.539 3.510 3.972 1.00 53.30 O ATOM 0 H SER A 687 -8.079 1.659 2.075 1.00 30.32 H new ATOM 0 HA SER A 687 -6.002 3.148 3.300 1.00 4.32 H new ATOM 0 HB2 SER A 687 -8.276 1.535 4.499 1.00 51.43 H new ATOM 0 HB3 SER A 687 -7.274 2.679 5.370 1.00 51.43 H new ATOM 0 HG SER A 687 -9.002 3.253 3.147 1.00 53.30 H new ATOM 174 N GLU A 688 -6.020 -0.138 3.753 1.00 24.24 N ATOM 175 CA GLU A 688 -5.157 -1.222 4.151 1.00 43.53 C ATOM 176 C GLU A 688 -3.956 -1.344 3.210 1.00 15.34 C ATOM 177 O GLU A 688 -2.863 -1.740 3.619 1.00 51.04 O ATOM 178 CB GLU A 688 -5.912 -2.538 4.385 1.00 41.01 C ATOM 179 CG GLU A 688 -6.761 -3.019 3.239 1.00 55.40 C ATOM 180 CD GLU A 688 -7.511 -4.270 3.583 1.00 74.15 C ATOM 181 OE1 GLU A 688 -8.602 -4.174 4.161 1.00 43.12 O ATOM 182 OE2 GLU A 688 -7.006 -5.380 3.307 1.00 51.44 O ATOM 0 H GLU A 688 -6.921 -0.420 3.368 1.00 24.24 H new ATOM 0 HA GLU A 688 -4.751 -0.976 5.132 1.00 43.53 H new ATOM 0 HB2 GLU A 688 -5.185 -3.314 4.625 1.00 41.01 H new ATOM 0 HB3 GLU A 688 -6.551 -2.418 5.260 1.00 41.01 H new ATOM 0 HG2 GLU A 688 -7.468 -2.238 2.959 1.00 55.40 H new ATOM 0 HG3 GLU A 688 -6.128 -3.203 2.371 1.00 55.40 H new ATOM 189 N VAL A 689 -4.154 -0.951 1.956 1.00 15.41 N ATOM 190 CA VAL A 689 -3.065 -0.867 0.991 1.00 20.34 C ATOM 191 C VAL A 689 -2.082 0.239 1.403 1.00 33.55 C ATOM 192 O VAL A 689 -0.886 0.107 1.211 1.00 4.14 O ATOM 193 CB VAL A 689 -3.573 -0.647 -0.470 1.00 74.03 C ATOM 194 CG1 VAL A 689 -2.410 -0.435 -1.434 1.00 51.54 C ATOM 195 CG2 VAL A 689 -4.378 -1.849 -0.923 1.00 31.12 C ATOM 0 H VAL A 689 -5.065 -0.684 1.583 1.00 15.41 H new ATOM 0 HA VAL A 689 -2.548 -1.827 0.997 1.00 20.34 H new ATOM 0 HB VAL A 689 -4.198 0.246 -0.475 1.00 74.03 H new ATOM 0 HG11 VAL A 689 -2.796 -0.285 -2.442 1.00 51.54 H new ATOM 0 HG12 VAL A 689 -1.840 0.443 -1.129 1.00 51.54 H new ATOM 0 HG13 VAL A 689 -1.762 -1.311 -1.420 1.00 51.54 H new ATOM 0 HG21 VAL A 689 -4.729 -1.689 -1.942 1.00 31.12 H new ATOM 0 HG22 VAL A 689 -3.751 -2.740 -0.891 1.00 31.12 H new ATOM 0 HG23 VAL A 689 -5.234 -1.984 -0.262 1.00 31.12 H new ATOM 205 N ARG A 690 -2.598 1.312 1.992 1.00 71.14 N ATOM 206 CA ARG A 690 -1.772 2.394 2.498 1.00 33.21 C ATOM 207 C ARG A 690 -0.749 1.916 3.535 1.00 4.43 C ATOM 208 O ARG A 690 0.286 2.513 3.681 1.00 4.44 O ATOM 209 CB ARG A 690 -2.629 3.539 3.037 1.00 52.42 C ATOM 210 CG ARG A 690 -3.333 4.373 1.971 1.00 50.21 C ATOM 211 CD ARG A 690 -2.329 5.056 1.053 1.00 23.13 C ATOM 212 NE ARG A 690 -2.969 5.890 0.037 1.00 11.33 N ATOM 213 CZ ARG A 690 -2.309 6.654 -0.842 1.00 2.20 C ATOM 214 NH1 ARG A 690 -0.981 6.736 -0.793 1.00 62.55 N ATOM 215 NH2 ARG A 690 -2.975 7.335 -1.762 1.00 4.33 N ATOM 0 H ARG A 690 -3.599 1.453 2.130 1.00 71.14 H new ATOM 0 HA ARG A 690 -1.198 2.776 1.653 1.00 33.21 H new ATOM 0 HB2 ARG A 690 -3.381 3.125 3.709 1.00 52.42 H new ATOM 0 HB3 ARG A 690 -1.997 4.197 3.633 1.00 52.42 H new ATOM 0 HG2 ARG A 690 -3.992 3.734 1.382 1.00 50.21 H new ATOM 0 HG3 ARG A 690 -3.961 5.124 2.450 1.00 50.21 H new ATOM 0 HD2 ARG A 690 -1.656 5.671 1.651 1.00 23.13 H new ATOM 0 HD3 ARG A 690 -1.717 4.299 0.563 1.00 23.13 H new ATOM 0 HE ARG A 690 -3.988 5.890 -0.005 1.00 11.33 H new ATOM 0 HH11 ARG A 690 -0.464 6.216 -0.084 1.00 62.55 H new ATOM 0 HH12 ARG A 690 -0.481 7.319 -1.464 1.00 62.55 H new ATOM 0 HH21 ARG A 690 -3.993 7.278 -1.802 1.00 4.33 H new ATOM 0 HH22 ARG A 690 -2.470 7.917 -2.431 1.00 4.33 H new ATOM 229 N LYS A 691 -1.065 0.857 4.265 1.00 42.32 N ATOM 230 CA LYS A 691 -0.079 0.233 5.160 1.00 2.54 C ATOM 231 C LYS A 691 0.919 -0.645 4.398 1.00 12.22 C ATOM 232 O LYS A 691 2.060 -0.826 4.827 1.00 54.13 O ATOM 233 CB LYS A 691 -0.708 -0.522 6.353 1.00 43.10 C ATOM 234 CG LYS A 691 -0.904 0.334 7.620 1.00 75.13 C ATOM 235 CD LYS A 691 -1.865 1.507 7.451 1.00 41.32 C ATOM 236 CE LYS A 691 -3.300 1.052 7.265 1.00 4.20 C ATOM 237 NZ LYS A 691 -4.237 2.196 7.183 1.00 12.22 N ATOM 0 H LYS A 691 -1.982 0.410 4.262 1.00 42.32 H new ATOM 0 HA LYS A 691 0.476 1.064 5.595 1.00 2.54 H new ATOM 0 HB2 LYS A 691 -1.675 -0.920 6.046 1.00 43.10 H new ATOM 0 HB3 LYS A 691 -0.076 -1.375 6.600 1.00 43.10 H new ATOM 0 HG2 LYS A 691 -1.271 -0.306 8.422 1.00 75.13 H new ATOM 0 HG3 LYS A 691 0.066 0.718 7.937 1.00 75.13 H new ATOM 0 HD2 LYS A 691 -1.802 2.155 8.325 1.00 41.32 H new ATOM 0 HD3 LYS A 691 -1.560 2.103 6.590 1.00 41.32 H new ATOM 0 HE2 LYS A 691 -3.376 0.455 6.356 1.00 4.20 H new ATOM 0 HE3 LYS A 691 -3.587 0.407 8.096 1.00 4.20 H new ATOM 0 HZ1 LYS A 691 -5.020 2.052 7.852 1.00 12.22 H new ATOM 0 HZ2 LYS A 691 -3.734 3.074 7.422 1.00 12.22 H new ATOM 0 HZ3 LYS A 691 -4.616 2.266 6.217 1.00 12.22 H new ATOM 251 N ALA A 692 0.480 -1.180 3.275 1.00 54.55 N ATOM 252 CA ALA A 692 1.295 -2.065 2.446 1.00 14.52 C ATOM 253 C ALA A 692 2.312 -1.280 1.603 1.00 30.44 C ATOM 254 O ALA A 692 3.398 -1.783 1.303 1.00 5.31 O ATOM 255 CB ALA A 692 0.403 -2.924 1.548 1.00 12.33 C ATOM 0 H ALA A 692 -0.456 -1.016 2.905 1.00 54.55 H new ATOM 0 HA ALA A 692 1.858 -2.717 3.114 1.00 14.52 H new ATOM 0 HB1 ALA A 692 1.025 -3.578 0.936 1.00 12.33 H new ATOM 0 HB2 ALA A 692 -0.261 -3.528 2.166 1.00 12.33 H new ATOM 0 HB3 ALA A 692 -0.191 -2.279 0.901 1.00 12.33 H new ATOM 261 N VAL A 693 1.956 -0.053 1.226 1.00 13.11 N ATOM 262 CA VAL A 693 2.842 0.812 0.422 1.00 31.32 C ATOM 263 C VAL A 693 4.228 1.032 1.101 1.00 71.34 C ATOM 264 O VAL A 693 5.266 0.707 0.501 1.00 0.31 O ATOM 265 CB VAL A 693 2.173 2.179 0.043 1.00 51.54 C ATOM 266 CG1 VAL A 693 3.119 3.053 -0.773 1.00 22.15 C ATOM 267 CG2 VAL A 693 0.884 1.951 -0.728 1.00 12.51 C ATOM 0 H VAL A 693 1.059 0.373 1.461 1.00 13.11 H new ATOM 0 HA VAL A 693 3.016 0.274 -0.510 1.00 31.32 H new ATOM 0 HB VAL A 693 1.943 2.699 0.973 1.00 51.54 H new ATOM 0 HG11 VAL A 693 2.625 3.993 -1.019 1.00 22.15 H new ATOM 0 HG12 VAL A 693 4.018 3.257 -0.192 1.00 22.15 H new ATOM 0 HG13 VAL A 693 3.391 2.535 -1.692 1.00 22.15 H new ATOM 0 HG21 VAL A 693 0.436 2.912 -0.981 1.00 12.51 H new ATOM 0 HG22 VAL A 693 1.100 1.399 -1.643 1.00 12.51 H new ATOM 0 HG23 VAL A 693 0.189 1.378 -0.114 1.00 12.51 H new ATOM 277 N PRO A 694 4.283 1.575 2.358 1.00 63.44 N ATOM 278 CA PRO A 694 5.545 1.745 3.063 1.00 11.11 C ATOM 279 C PRO A 694 6.178 0.395 3.402 1.00 4.42 C ATOM 280 O PRO A 694 7.388 0.266 3.437 1.00 41.14 O ATOM 281 CB PRO A 694 5.164 2.499 4.340 1.00 12.12 C ATOM 282 CG PRO A 694 3.723 2.212 4.532 1.00 71.30 C ATOM 283 CD PRO A 694 3.155 2.092 3.152 1.00 65.24 C ATOM 0 HA PRO A 694 6.282 2.278 2.463 1.00 11.11 H new ATOM 0 HB2 PRO A 694 5.752 2.158 5.192 1.00 12.12 H new ATOM 0 HB3 PRO A 694 5.344 3.569 4.237 1.00 12.12 H new ATOM 0 HG2 PRO A 694 3.578 1.292 5.098 1.00 71.30 H new ATOM 0 HG3 PRO A 694 3.234 3.011 5.090 1.00 71.30 H new ATOM 0 HD2 PRO A 694 2.302 1.413 3.127 1.00 65.24 H new ATOM 0 HD3 PRO A 694 2.808 3.054 2.776 1.00 65.24 H new ATOM 291 N ASP A 695 5.341 -0.614 3.611 1.00 60.40 N ATOM 292 CA ASP A 695 5.804 -1.972 3.917 1.00 52.03 C ATOM 293 C ASP A 695 6.748 -2.473 2.831 1.00 64.34 C ATOM 294 O ASP A 695 7.834 -2.996 3.123 1.00 1.04 O ATOM 295 CB ASP A 695 4.613 -2.930 4.051 1.00 54.23 C ATOM 296 CG ASP A 695 5.029 -4.367 4.275 1.00 31.23 C ATOM 297 OD1 ASP A 695 5.254 -4.763 5.442 1.00 31.43 O ATOM 298 OD2 ASP A 695 5.137 -5.123 3.289 1.00 62.13 O ATOM 0 H ASP A 695 4.326 -0.520 3.575 1.00 60.40 H new ATOM 0 HA ASP A 695 6.341 -1.941 4.865 1.00 52.03 H new ATOM 0 HB2 ASP A 695 3.986 -2.606 4.881 1.00 54.23 H new ATOM 0 HB3 ASP A 695 4.004 -2.871 3.149 1.00 54.23 H new ATOM 303 N ALA A 696 6.333 -2.285 1.587 1.00 32.41 N ATOM 304 CA ALA A 696 7.106 -2.699 0.428 1.00 31.51 C ATOM 305 C ALA A 696 8.433 -1.951 0.330 1.00 24.15 C ATOM 306 O ALA A 696 9.486 -2.562 0.080 1.00 52.42 O ATOM 307 CB ALA A 696 6.296 -2.524 -0.844 1.00 33.44 C ATOM 0 H ALA A 696 5.446 -1.839 1.353 1.00 32.41 H new ATOM 0 HA ALA A 696 7.339 -3.757 0.552 1.00 31.51 H new ATOM 0 HB1 ALA A 696 6.892 -2.839 -1.701 1.00 33.44 H new ATOM 0 HB2 ALA A 696 5.393 -3.131 -0.787 1.00 33.44 H new ATOM 0 HB3 ALA A 696 6.021 -1.475 -0.959 1.00 33.44 H new ATOM 313 N VAL A 697 8.403 -0.643 0.551 1.00 13.10 N ATOM 314 CA VAL A 697 9.620 0.137 0.435 1.00 12.31 C ATOM 315 C VAL A 697 10.607 -0.183 1.568 1.00 31.22 C ATOM 316 O VAL A 697 11.801 -0.353 1.326 1.00 71.35 O ATOM 317 CB VAL A 697 9.382 1.678 0.319 1.00 35.31 C ATOM 318 CG1 VAL A 697 8.724 2.256 1.547 1.00 41.33 C ATOM 319 CG2 VAL A 697 10.685 2.369 0.045 1.00 73.32 C ATOM 0 H VAL A 697 7.569 -0.113 0.805 1.00 13.10 H new ATOM 0 HA VAL A 697 10.065 -0.168 -0.512 1.00 12.31 H new ATOM 0 HB VAL A 697 8.695 1.845 -0.511 1.00 35.31 H new ATOM 0 HG11 VAL A 697 8.582 3.328 1.413 1.00 41.33 H new ATOM 0 HG12 VAL A 697 7.756 1.778 1.700 1.00 41.33 H new ATOM 0 HG13 VAL A 697 9.357 2.080 2.416 1.00 41.33 H new ATOM 0 HG21 VAL A 697 10.517 3.443 -0.036 1.00 73.32 H new ATOM 0 HG22 VAL A 697 11.381 2.170 0.860 1.00 73.32 H new ATOM 0 HG23 VAL A 697 11.105 1.996 -0.889 1.00 73.32 H new