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 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= 0.104 K(o=0.1,f=-2.8!) USER MOD Single : A 671 ASN : amide:sc=-0.00935 X(o=-0.0093,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.460 1.307 -1.682 1.00 0.00 N ATOM 72 CA LEU A 661 20.109 2.371 -0.863 1.00 0.00 C ATOM 73 C LEU A 661 20.281 1.920 0.590 1.00 0.00 C ATOM 74 O LEU A 661 20.463 2.729 1.480 1.00 0.00 O ATOM 75 CB LEU A 661 19.144 3.543 -0.942 1.00 0.00 C ATOM 76 CG LEU A 661 19.315 4.306 -2.265 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.126 5.576 -2.014 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.031 3.460 -3.330 1.00 0.00 C ATOM 0 HA LEU A 661 21.107 2.618 -1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.119 3.182 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.316 4.218 -0.103 1.00 0.00 H new ATOM 0 HG LEU A 661 18.320 4.548 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.249 6.120 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.602 6.206 -1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.106 5.310 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.130 4.039 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.021 3.181 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.451 2.559 -3.530 1.00 0.00 H new ATOM 90 N ALA A 662 20.235 0.640 0.839 1.00 0.00 N ATOM 91 CA ALA A 662 20.405 0.143 2.228 1.00 0.00 C ATOM 92 C ALA A 662 21.784 0.543 2.742 1.00 0.00 C ATOM 93 O ALA A 662 22.789 -0.041 2.386 1.00 0.00 O ATOM 94 CB ALA A 662 20.286 -1.379 2.129 1.00 0.00 C ATOM 0 H ALA A 662 20.086 -0.084 0.136 1.00 0.00 H new ATOM 0 HA ALA A 662 19.667 0.556 2.916 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.401 -1.818 3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.307 -1.642 1.727 1.00 0.00 H new ATOM 0 HB3 ALA A 662 21.064 -1.763 1.469 1.00 0.00 H new ATOM 100 N LEU A 663 21.833 1.544 3.570 1.00 0.00 N ATOM 101 CA LEU A 663 23.144 2.009 4.112 1.00 0.00 C ATOM 102 C LEU A 663 23.889 0.837 4.751 1.00 0.00 C ATOM 103 O LEU A 663 25.103 0.814 4.812 1.00 0.00 O ATOM 104 CB LEU A 663 22.791 3.065 5.163 1.00 0.00 C ATOM 105 CG LEU A 663 21.943 2.432 6.269 1.00 0.00 C ATOM 106 CD1 LEU A 663 22.847 2.000 7.424 1.00 0.00 C ATOM 107 CD2 LEU A 663 20.924 3.456 6.778 1.00 0.00 C ATOM 0 H LEU A 663 21.020 2.065 3.899 1.00 0.00 H new ATOM 0 HA LEU A 663 23.794 2.415 3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.702 3.488 5.587 1.00 0.00 H new ATOM 0 HB3 LEU A 663 22.245 3.886 4.698 1.00 0.00 H new ATOM 0 HG LEU A 663 21.421 1.562 5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.242 1.549 8.211 1.00 0.00 H new ATOM 0 HD12 LEU A 663 23.574 1.272 7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.370 2.870 7.822 1.00 0.00 H new ATOM 0 HD21 LEU A 663 20.319 3.007 7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 663 21.449 4.325 7.174 1.00 0.00 H new ATOM 0 HD23 LEU A 663 20.278 3.766 5.957 1.00 0.00 H new ATOM 119 N ASP A 664 23.166 -0.145 5.201 1.00 0.00 N ATOM 120 CA ASP A 664 23.821 -1.337 5.811 1.00 0.00 C ATOM 121 C ASP A 664 24.550 -2.119 4.716 1.00 0.00 C ATOM 122 O ASP A 664 25.540 -2.780 4.962 1.00 0.00 O ATOM 123 CB ASP A 664 22.679 -2.167 6.400 1.00 0.00 C ATOM 124 CG ASP A 664 23.166 -2.883 7.661 1.00 0.00 C ATOM 125 OD1 ASP A 664 23.820 -2.242 8.467 1.00 0.00 O ATOM 126 OD2 ASP A 664 22.876 -4.060 7.799 1.00 0.00 O ATOM 0 H ASP A 664 22.147 -0.177 5.174 1.00 0.00 H new ATOM 0 HA ASP A 664 24.553 -1.075 6.575 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.833 -1.523 6.639 1.00 0.00 H new ATOM 0 HB3 ASP A 664 22.329 -2.895 5.668 1.00 0.00 H new ATOM 131 N SER A 665 24.067 -2.035 3.504 1.00 0.00 N ATOM 132 CA SER A 665 24.723 -2.756 2.377 1.00 0.00 C ATOM 133 C SER A 665 25.723 -1.833 1.678 1.00 0.00 C ATOM 134 O SER A 665 26.670 -2.277 1.060 1.00 0.00 O ATOM 135 CB SER A 665 23.586 -3.133 1.429 1.00 0.00 C ATOM 136 OG SER A 665 23.182 -4.470 1.688 1.00 0.00 O ATOM 0 H SER A 665 23.241 -1.494 3.247 1.00 0.00 H new ATOM 0 HA SER A 665 25.277 -3.633 2.712 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.744 -2.454 1.564 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.912 -3.034 0.394 1.00 0.00 H new ATOM 0 HG SER A 665 22.451 -4.714 1.082 1.00 0.00 H new ATOM 142 N TRP A 666 25.523 -0.548 1.783 1.00 0.00 N ATOM 143 CA TRP A 666 26.450 0.433 1.149 1.00 0.00 C ATOM 144 C TRP A 666 27.742 0.546 1.959 1.00 0.00 C ATOM 145 O TRP A 666 28.802 0.794 1.418 1.00 0.00 O ATOM 146 CB TRP A 666 25.692 1.756 1.194 1.00 0.00 C ATOM 147 CG TRP A 666 24.952 1.943 -0.082 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.715 1.475 -0.369 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.406 2.646 -1.250 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.388 1.859 -1.661 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.408 2.588 -2.244 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.589 3.324 -1.523 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.587 3.193 -3.489 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.784 3.937 -2.772 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.782 3.871 -3.755 1.00 0.00 C ATOM 0 H TRP A 666 24.743 -0.129 2.290 1.00 0.00 H new ATOM 0 HA TRP A 666 26.731 0.142 0.137 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.998 1.762 2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.387 2.581 1.349 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.088 0.899 0.296 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.507 1.632 -2.122 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.362 3.380 -0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.812 3.138 -4.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.706 4.460 -2.977 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.934 4.343 -4.715 1.00 0.00 H new ATOM 166 N LYS A 667 27.654 0.385 3.254 1.00 0.00 N ATOM 167 CA LYS A 667 28.877 0.503 4.107 1.00 0.00 C ATOM 168 C LYS A 667 30.033 -0.297 3.494 1.00 0.00 C ATOM 169 O LYS A 667 31.188 0.048 3.651 1.00 0.00 O ATOM 170 CB LYS A 667 28.482 -0.059 5.472 1.00 0.00 C ATOM 171 CG LYS A 667 27.607 0.957 6.209 1.00 0.00 C ATOM 172 CD LYS A 667 28.483 1.824 7.116 1.00 0.00 C ATOM 173 CE LYS A 667 27.610 2.855 7.835 1.00 0.00 C ATOM 174 NZ LYS A 667 28.174 2.941 9.211 1.00 0.00 N ATOM 0 H LYS A 667 26.792 0.178 3.758 1.00 0.00 H new ATOM 0 HA LYS A 667 29.220 1.534 4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.942 -0.998 5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.374 -0.279 6.058 1.00 0.00 H new ATOM 0 HG2 LYS A 667 27.076 1.583 5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.852 0.440 6.801 1.00 0.00 H new ATOM 0 HD2 LYS A 667 29.001 1.200 7.844 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.249 2.328 6.526 1.00 0.00 H new ATOM 0 HE2 LYS A 667 27.645 3.822 7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 667 26.566 2.544 7.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 27.628 3.629 9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 28.121 2.008 9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 29.167 3.246 9.161 1.00 0.00 H new ATOM 188 N ASN A 668 29.730 -1.352 2.785 1.00 0.00 N ATOM 189 CA ASN A 668 30.814 -2.157 2.151 1.00 0.00 C ATOM 190 C ASN A 668 31.466 -1.345 1.026 1.00 0.00 C ATOM 191 O ASN A 668 32.671 -1.361 0.863 1.00 0.00 O ATOM 192 CB ASN A 668 30.124 -3.429 1.626 1.00 0.00 C ATOM 193 CG ASN A 668 29.858 -3.323 0.118 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.776 -3.363 -0.676 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.633 -3.192 -0.309 1.00 0.00 N ATOM 0 H ASN A 668 28.782 -1.690 2.618 1.00 0.00 H new ATOM 0 HA ASN A 668 31.614 -2.416 2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.750 -4.298 1.829 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.184 -3.583 2.156 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.446 -3.123 -1.309 1.00 0.00 H new ATOM 0 HD22 ASN A 668 27.861 -3.158 0.357 1.00 0.00 H new ATOM 202 N LEU A 669 30.692 -0.625 0.258 1.00 0.00 N ATOM 203 CA LEU A 669 31.275 0.196 -0.841 1.00 0.00 C ATOM 204 C LEU A 669 32.003 1.415 -0.267 1.00 0.00 C ATOM 205 O LEU A 669 33.050 1.797 -0.750 1.00 0.00 O ATOM 206 CB LEU A 669 30.076 0.646 -1.678 1.00 0.00 C ATOM 207 CG LEU A 669 30.503 0.767 -3.145 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.391 0.239 -4.050 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.777 2.236 -3.477 1.00 0.00 C ATOM 0 H LEU A 669 29.677 -0.571 0.346 1.00 0.00 H new ATOM 0 HA LEU A 669 32.002 -0.365 -1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.261 -0.071 -1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.703 1.604 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 669 31.408 0.182 -3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.698 0.326 -5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.197 -0.808 -3.815 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.484 0.821 -3.889 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.081 2.323 -4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.872 2.821 -3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.574 2.612 -2.835 1.00 0.00 H new ATOM 221 N TRP A 670 31.469 2.043 0.749 1.00 0.00 N ATOM 222 CA TRP A 670 32.163 3.236 1.317 1.00 0.00 C ATOM 223 C TRP A 670 33.510 2.814 1.901 1.00 0.00 C ATOM 224 O TRP A 670 34.461 3.571 1.889 1.00 0.00 O ATOM 225 CB TRP A 670 31.240 3.778 2.408 1.00 0.00 C ATOM 226 CG TRP A 670 30.096 4.548 1.820 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.005 4.922 2.522 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.895 5.050 0.458 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.150 5.623 1.693 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.651 5.729 0.413 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.652 4.989 -0.730 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.180 6.323 -0.758 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.179 5.587 -1.909 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.947 6.253 -1.922 1.00 0.00 C ATOM 0 H TRP A 670 30.594 1.785 1.205 1.00 0.00 H new ATOM 0 HA TRP A 670 32.360 3.997 0.562 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.856 2.952 3.006 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.807 4.422 3.081 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.829 4.707 3.566 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.257 6.014 1.992 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.604 4.478 -0.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.228 6.834 -0.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.769 5.533 -2.812 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.591 6.712 -2.832 1.00 0.00 H new ATOM 245 N ASN A 671 33.608 1.615 2.407 1.00 0.00 N ATOM 246 CA ASN A 671 34.904 1.153 2.982 1.00 0.00 C ATOM 247 C ASN A 671 35.842 0.692 1.863 1.00 0.00 C ATOM 248 O ASN A 671 37.049 0.688 2.010 1.00 0.00 O ATOM 249 CB ASN A 671 34.536 -0.022 3.891 1.00 0.00 C ATOM 250 CG ASN A 671 35.290 0.097 5.216 1.00 0.00 C ATOM 251 OD1 ASN A 671 36.103 -0.743 5.545 1.00 0.00 O ATOM 252 ND2 ASN A 671 35.054 1.117 5.996 1.00 0.00 N ATOM 0 H ASN A 671 32.848 0.936 2.447 1.00 0.00 H new ATOM 0 HA ASN A 671 35.421 1.943 3.526 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.461 -0.031 4.072 1.00 0.00 H new ATOM 0 HB3 ASN A 671 34.785 -0.964 3.403 1.00 0.00 H new ATOM 0 HD21 ASN A 671 35.552 1.208 6.881 1.00 0.00 H new ATOM 0 HD22 ASN A 671 34.371 1.823 5.720 1.00 0.00 H new ATOM 259 N TRP A 672 35.286 0.290 0.748 1.00 0.00 N ATOM 260 CA TRP A 672 36.121 -0.194 -0.396 1.00 0.00 C ATOM 261 C TRP A 672 37.230 0.811 -0.720 1.00 0.00 C ATOM 262 O TRP A 672 38.402 0.492 -0.682 1.00 0.00 O ATOM 263 CB TRP A 672 35.143 -0.278 -1.568 1.00 0.00 C ATOM 264 CG TRP A 672 34.870 -1.701 -1.918 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.647 -2.701 -1.037 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.777 -2.290 -3.241 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.423 -3.871 -1.740 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.496 -3.668 -3.105 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.911 -1.761 -4.533 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.353 -4.498 -4.218 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.768 -2.589 -5.658 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.489 -3.956 -5.500 1.00 0.00 C ATOM 0 H TRP A 672 34.280 0.276 0.579 1.00 0.00 H new ATOM 0 HA TRP A 672 36.607 -1.144 -0.176 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.211 0.224 -1.309 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.556 0.243 -2.432 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.644 -2.603 0.039 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.228 -4.773 -1.305 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.125 -0.711 -4.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.139 -5.549 -4.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.873 -2.173 -6.649 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.379 -4.589 -6.368 1.00 0.00 H new ATOM 283 N PHE A 673 36.862 2.021 -1.040 1.00 0.00 N ATOM 284 CA PHE A 673 37.888 3.053 -1.370 1.00 0.00 C ATOM 285 C PHE A 673 38.525 3.595 -0.088 1.00 0.00 C ATOM 286 O PHE A 673 38.279 4.717 0.312 1.00 0.00 O ATOM 287 CB PHE A 673 37.123 4.157 -2.097 1.00 0.00 C ATOM 288 CG PHE A 673 36.619 3.637 -3.421 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.476 3.598 -4.528 1.00 0.00 C ATOM 290 CD2 PHE A 673 35.297 3.194 -3.543 1.00 0.00 C ATOM 291 CE1 PHE A 673 37.010 3.114 -5.757 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.831 2.711 -4.772 1.00 0.00 C ATOM 293 CZ PHE A 673 35.688 2.671 -5.879 1.00 0.00 C ATOM 0 H PHE A 673 35.895 2.341 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 673 38.696 2.650 -1.980 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.287 4.497 -1.486 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.772 5.018 -2.256 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.496 3.941 -4.434 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.636 3.225 -2.689 1.00 0.00 H new ATOM 0 HE1 PHE A 673 37.671 3.083 -6.611 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.811 2.369 -4.866 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.329 2.298 -6.827 1.00 0.00 H new