USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 665 SER OG : rot -26:sc= -0.893! USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 671 ASN : amide:sc= -0.0839 K(o=-0.084,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.459 1.281 -1.722 1.00 0.00 N ATOM 72 CA LEU A 661 20.135 2.321 -0.898 1.00 0.00 C ATOM 73 C LEU A 661 20.293 1.856 0.553 1.00 0.00 C ATOM 74 O LEU A 661 20.469 2.655 1.452 1.00 0.00 O ATOM 75 CB LEU A 661 19.203 3.520 -0.968 1.00 0.00 C ATOM 76 CG LEU A 661 19.389 4.283 -2.290 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.213 5.544 -2.033 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.101 3.431 -3.354 1.00 0.00 C ATOM 0 HA LEU A 661 21.139 2.543 -1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.169 3.188 -0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.398 4.187 -0.128 1.00 0.00 H new ATOM 0 HG LEU A 661 18.398 4.536 -2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.347 6.088 -2.968 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.693 6.179 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.188 5.266 -1.632 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.211 4.011 -4.271 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.086 3.141 -2.988 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.512 2.537 -3.558 1.00 0.00 H new ATOM 90 N ALA A 662 20.241 0.574 0.787 1.00 0.00 N ATOM 91 CA ALA A 662 20.397 0.062 2.172 1.00 0.00 C ATOM 92 C ALA A 662 21.771 0.454 2.705 1.00 0.00 C ATOM 93 O ALA A 662 22.781 -0.122 2.348 1.00 0.00 O ATOM 94 CB ALA A 662 20.276 -1.459 2.055 1.00 0.00 C ATOM 0 H ALA A 662 20.097 -0.141 0.074 1.00 0.00 H new ATOM 0 HA ALA A 662 19.653 0.469 2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.381 -1.909 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.301 -1.716 1.641 1.00 0.00 H new ATOM 0 HB3 ALA A 662 21.060 -1.837 1.398 1.00 0.00 H new ATOM 100 N LEU A 663 21.810 1.442 3.548 1.00 0.00 N ATOM 101 CA LEU A 663 23.116 1.901 4.111 1.00 0.00 C ATOM 102 C LEU A 663 23.860 0.725 4.744 1.00 0.00 C ATOM 103 O LEU A 663 25.071 0.728 4.851 1.00 0.00 O ATOM 104 CB LEU A 663 22.752 2.942 5.172 1.00 0.00 C ATOM 105 CG LEU A 663 22.142 4.170 4.494 1.00 0.00 C ATOM 106 CD1 LEU A 663 21.291 4.941 5.504 1.00 0.00 C ATOM 107 CD2 LEU A 663 23.263 5.075 3.977 1.00 0.00 C ATOM 0 H LEU A 663 20.993 1.957 3.876 1.00 0.00 H new ATOM 0 HA LEU A 663 23.771 2.316 3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 663 22.045 2.518 5.885 1.00 0.00 H new ATOM 0 HB3 LEU A 663 23.640 3.228 5.736 1.00 0.00 H new ATOM 0 HG LEU A 663 21.516 3.851 3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 663 20.856 5.816 5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 663 20.493 4.297 5.874 1.00 0.00 H new ATOM 0 HD13 LEU A 663 21.916 5.260 6.338 1.00 0.00 H new ATOM 0 HD21 LEU A 663 22.830 5.951 3.493 1.00 0.00 H new ATOM 0 HD22 LEU A 663 23.888 5.393 4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 663 23.871 4.527 3.257 1.00 0.00 H new ATOM 119 N ASP A 664 23.145 -0.288 5.141 1.00 0.00 N ATOM 120 CA ASP A 664 23.810 -1.479 5.741 1.00 0.00 C ATOM 121 C ASP A 664 24.575 -2.228 4.649 1.00 0.00 C ATOM 122 O ASP A 664 25.577 -2.868 4.902 1.00 0.00 O ATOM 123 CB ASP A 664 22.672 -2.340 6.293 1.00 0.00 C ATOM 124 CG ASP A 664 22.168 -1.741 7.608 1.00 0.00 C ATOM 125 OD1 ASP A 664 21.869 -0.559 7.621 1.00 0.00 O ATOM 126 OD2 ASP A 664 22.093 -2.476 8.579 1.00 0.00 O ATOM 0 H ASP A 664 22.129 -0.344 5.077 1.00 0.00 H new ATOM 0 HA ASP A 664 24.523 -1.217 6.523 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.858 -2.392 5.570 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.020 -3.360 6.456 1.00 0.00 H new ATOM 131 N SER A 665 24.108 -2.139 3.430 1.00 0.00 N ATOM 132 CA SER A 665 24.800 -2.828 2.304 1.00 0.00 C ATOM 133 C SER A 665 25.787 -1.870 1.632 1.00 0.00 C ATOM 134 O SER A 665 26.755 -2.283 1.025 1.00 0.00 O ATOM 135 CB SER A 665 23.686 -3.218 1.334 1.00 0.00 C ATOM 136 OG SER A 665 23.105 -2.040 0.789 1.00 0.00 O ATOM 0 H SER A 665 23.273 -1.616 3.167 1.00 0.00 H new ATOM 0 HA SER A 665 25.371 -3.695 2.636 1.00 0.00 H new ATOM 0 HB2 SER A 665 24.085 -3.843 0.536 1.00 0.00 H new ATOM 0 HB3 SER A 665 22.927 -3.806 1.850 1.00 0.00 H new ATOM 0 HG SER A 665 23.229 -1.295 1.414 1.00 0.00 H new ATOM 142 N TRP A 666 25.549 -0.593 1.746 1.00 0.00 N ATOM 143 CA TRP A 666 26.460 0.419 1.136 1.00 0.00 C ATOM 144 C TRP A 666 27.738 0.554 1.963 1.00 0.00 C ATOM 145 O TRP A 666 28.800 0.825 1.435 1.00 0.00 O ATOM 146 CB TRP A 666 25.668 1.722 1.183 1.00 0.00 C ATOM 147 CG TRP A 666 24.935 1.896 -0.098 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.713 1.399 -0.397 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.381 2.617 -1.259 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.388 1.779 -1.690 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.393 2.536 -2.262 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.548 3.324 -1.518 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.569 3.150 -3.502 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.739 3.948 -2.762 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.748 3.860 -3.755 1.00 0.00 C ATOM 0 H TRP A 666 24.750 -0.201 2.244 1.00 0.00 H new ATOM 0 HA TRP A 666 26.763 0.147 0.125 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.967 1.705 2.017 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.340 2.564 1.348 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.095 0.806 0.261 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.517 1.531 -2.160 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.313 3.394 -0.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.803 3.078 -4.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.649 4.496 -2.956 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.896 4.339 -4.711 1.00 0.00 H new ATOM 166 N LYS A 667 27.641 0.384 3.256 1.00 0.00 N ATOM 167 CA LYS A 667 28.854 0.519 4.120 1.00 0.00 C ATOM 168 C LYS A 667 30.021 -0.266 3.511 1.00 0.00 C ATOM 169 O LYS A 667 31.172 0.095 3.665 1.00 0.00 O ATOM 170 CB LYS A 667 28.455 -0.054 5.480 1.00 0.00 C ATOM 171 CG LYS A 667 27.889 1.063 6.359 1.00 0.00 C ATOM 172 CD LYS A 667 28.160 0.742 7.831 1.00 0.00 C ATOM 173 CE LYS A 667 28.295 2.046 8.621 1.00 0.00 C ATOM 174 NZ LYS A 667 29.755 2.343 8.626 1.00 0.00 N ATOM 0 H LYS A 667 26.778 0.158 3.751 1.00 0.00 H new ATOM 0 HA LYS A 667 29.183 1.554 4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.712 -0.841 5.351 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.320 -0.508 5.963 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.346 2.016 6.094 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.817 1.166 6.190 1.00 0.00 H new ATOM 0 HD2 LYS A 667 27.348 0.140 8.238 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.072 0.152 7.924 1.00 0.00 H new ATOM 0 HE2 LYS A 667 27.730 2.852 8.153 1.00 0.00 H new ATOM 0 HE3 LYS A 667 27.911 1.935 9.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 29.928 3.224 9.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 30.267 1.562 9.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 30.091 2.450 7.648 1.00 0.00 H new ATOM 188 N ASN A 668 29.729 -1.325 2.807 1.00 0.00 N ATOM 189 CA ASN A 668 30.815 -2.121 2.168 1.00 0.00 C ATOM 190 C ASN A 668 31.457 -1.303 1.047 1.00 0.00 C ATOM 191 O ASN A 668 32.664 -1.273 0.908 1.00 0.00 O ATOM 192 CB ASN A 668 30.131 -3.369 1.608 1.00 0.00 C ATOM 193 CG ASN A 668 30.049 -4.439 2.698 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.872 -5.332 2.751 1.00 0.00 O ATOM 195 ND2 ASN A 668 29.085 -4.387 3.575 1.00 0.00 N ATOM 0 H ASN A 668 28.784 -1.674 2.646 1.00 0.00 H new ATOM 0 HA ASN A 668 31.606 -2.386 2.870 1.00 0.00 H new ATOM 0 HB2 ASN A 668 29.131 -3.120 1.252 1.00 0.00 H new ATOM 0 HB3 ASN A 668 30.689 -3.749 0.752 1.00 0.00 H new ATOM 0 HD21 ASN A 668 29.022 -5.096 4.306 1.00 0.00 H new ATOM 0 HD22 ASN A 668 28.395 -3.637 3.530 1.00 0.00 H new ATOM 202 N LEU A 669 30.670 -0.625 0.254 1.00 0.00 N ATOM 203 CA LEU A 669 31.243 0.203 -0.845 1.00 0.00 C ATOM 204 C LEU A 669 31.985 1.413 -0.267 1.00 0.00 C ATOM 205 O LEU A 669 33.029 1.792 -0.755 1.00 0.00 O ATOM 206 CB LEU A 669 30.038 0.667 -1.665 1.00 0.00 C ATOM 207 CG LEU A 669 30.460 0.840 -3.126 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.326 0.386 -4.046 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.777 2.313 -3.395 1.00 0.00 C ATOM 0 H LEU A 669 29.652 -0.610 0.321 1.00 0.00 H new ATOM 0 HA LEU A 669 31.959 -0.356 -1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.230 -0.061 -1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.655 1.608 -1.271 1.00 0.00 H new ATOM 0 HG LEU A 669 31.346 0.236 -3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.629 0.510 -5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.102 -0.664 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.438 0.987 -3.853 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.078 2.436 -4.435 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.891 2.917 -3.199 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.588 2.636 -2.742 1.00 0.00 H new ATOM 221 N TRP A 670 31.461 2.034 0.757 1.00 0.00 N ATOM 222 CA TRP A 670 32.163 3.220 1.331 1.00 0.00 C ATOM 223 C TRP A 670 33.511 2.789 1.908 1.00 0.00 C ATOM 224 O TRP A 670 34.462 3.548 1.908 1.00 0.00 O ATOM 225 CB TRP A 670 31.247 3.757 2.429 1.00 0.00 C ATOM 226 CG TRP A 670 30.092 4.519 1.848 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.996 4.872 2.552 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.886 5.031 0.490 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.134 5.570 1.730 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.635 5.694 0.450 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.646 4.990 -0.695 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.159 6.293 -0.717 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.169 5.592 -1.871 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.928 6.243 -1.880 1.00 0.00 C ATOM 0 H TRP A 670 30.588 1.776 1.216 1.00 0.00 H new ATOM 0 HA TRP A 670 32.361 3.985 0.580 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.874 2.929 3.032 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.815 4.406 3.096 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.821 4.645 3.593 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.236 5.948 2.032 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.604 4.491 -0.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.201 6.792 -0.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.762 5.553 -2.773 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.567 6.706 -2.787 1.00 0.00 H new ATOM 245 N ASN A 671 33.611 1.584 2.399 1.00 0.00 N ATOM 246 CA ASN A 671 34.906 1.117 2.973 1.00 0.00 C ATOM 247 C ASN A 671 35.856 0.678 1.852 1.00 0.00 C ATOM 248 O ASN A 671 37.062 0.687 2.005 1.00 0.00 O ATOM 249 CB ASN A 671 34.539 -0.075 3.856 1.00 0.00 C ATOM 250 CG ASN A 671 34.096 0.426 5.232 1.00 0.00 C ATOM 251 OD1 ASN A 671 34.659 1.363 5.761 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.104 -0.166 5.839 1.00 0.00 N ATOM 0 H ASN A 671 32.853 0.903 2.428 1.00 0.00 H new ATOM 0 HA ASN A 671 35.415 1.901 3.533 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.739 -0.652 3.392 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.395 -0.742 3.958 1.00 0.00 H new ATOM 0 HD21 ASN A 671 32.802 0.158 6.758 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.631 -0.953 5.395 1.00 0.00 H new ATOM 259 N TRP A 672 35.311 0.279 0.731 1.00 0.00 N ATOM 260 CA TRP A 672 36.157 -0.185 -0.412 1.00 0.00 C ATOM 261 C TRP A 672 37.253 0.838 -0.725 1.00 0.00 C ATOM 262 O TRP A 672 38.429 0.539 -0.676 1.00 0.00 O ATOM 263 CB TRP A 672 35.184 -0.270 -1.587 1.00 0.00 C ATOM 264 CG TRP A 672 34.870 -1.693 -1.904 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.668 -2.679 -0.999 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.709 -2.295 -3.212 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.394 -3.853 -1.679 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.409 -3.666 -3.048 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.796 -1.781 -4.513 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.203 -4.503 -4.145 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.588 -2.617 -5.622 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.293 -3.977 -5.438 1.00 0.00 C ATOM 0 H TRP A 672 34.306 0.254 0.557 1.00 0.00 H new ATOM 0 HA TRP A 672 36.656 -1.130 -0.198 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.266 0.266 -1.346 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.617 0.216 -2.461 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.713 -2.568 0.074 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.204 -4.747 -1.225 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.024 -0.736 -4.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.976 -5.548 -3.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.655 -2.212 -6.621 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.136 -4.617 -6.294 1.00 0.00 H new ATOM 283 N PHE A 673 36.868 2.043 -1.046 1.00 0.00 N ATOM 284 CA PHE A 673 37.878 3.094 -1.365 1.00 0.00 C ATOM 285 C PHE A 673 38.775 3.351 -0.153 1.00 0.00 C ATOM 286 O PHE A 673 38.303 3.527 0.954 1.00 0.00 O ATOM 287 CB PHE A 673 37.061 4.341 -1.704 1.00 0.00 C ATOM 288 CG PHE A 673 36.693 4.320 -3.169 1.00 0.00 C ATOM 289 CD1 PHE A 673 35.998 3.227 -3.701 1.00 0.00 C ATOM 290 CD2 PHE A 673 37.044 5.395 -3.994 1.00 0.00 C ATOM 291 CE1 PHE A 673 35.657 3.208 -5.058 1.00 0.00 C ATOM 292 CE2 PHE A 673 36.703 5.376 -5.351 1.00 0.00 C ATOM 293 CZ PHE A 673 36.009 4.282 -5.884 1.00 0.00 C ATOM 0 H PHE A 673 35.896 2.346 -1.101 1.00 0.00 H new ATOM 0 HA PHE A 673 38.532 2.802 -2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.160 4.375 -1.092 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.636 5.238 -1.475 1.00 0.00 H new ATOM 0 HD1 PHE A 673 35.725 2.399 -3.064 1.00 0.00 H new ATOM 0 HD2 PHE A 673 37.578 6.239 -3.583 1.00 0.00 H new ATOM 0 HE1 PHE A 673 35.122 2.364 -5.468 1.00 0.00 H new ATOM 0 HE2 PHE A 673 36.975 6.205 -5.988 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.746 4.267 -6.931 1.00 0.00 H new