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= -0.194 K(o=-0.19,f=-1.3) USER MOD Single : A 671 ASN : amide:sc= -0.119 K(o=-0.12,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.380 1.618 -1.526 1.00 0.00 N ATOM 72 CA LEU A 661 20.165 2.607 -0.736 1.00 0.00 C ATOM 73 C LEU A 661 20.340 2.136 0.710 1.00 0.00 C ATOM 74 O LEU A 661 20.572 2.927 1.604 1.00 0.00 O ATOM 75 CB LEU A 661 19.325 3.872 -0.779 1.00 0.00 C ATOM 76 CG LEU A 661 19.511 4.613 -2.114 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.411 5.829 -1.895 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.142 3.714 -3.191 1.00 0.00 C ATOM 0 HA LEU A 661 21.168 2.751 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.273 3.619 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.605 4.527 0.046 1.00 0.00 H new ATOM 0 HG LEU A 661 18.524 4.917 -2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.545 6.357 -2.839 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.949 6.497 -1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.381 5.501 -1.521 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.254 4.279 -4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.121 3.373 -2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.499 2.852 -3.368 1.00 0.00 H new ATOM 90 N ALA A 662 20.237 0.859 0.946 1.00 0.00 N ATOM 91 CA ALA A 662 20.403 0.335 2.325 1.00 0.00 C ATOM 92 C ALA A 662 21.804 0.668 2.827 1.00 0.00 C ATOM 93 O ALA A 662 22.779 0.048 2.448 1.00 0.00 O ATOM 94 CB ALA A 662 20.216 -1.178 2.209 1.00 0.00 C ATOM 0 H ALA A 662 20.044 0.152 0.236 1.00 0.00 H new ATOM 0 HA ALA A 662 19.692 0.770 3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.325 -1.635 3.193 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.222 -1.393 1.818 1.00 0.00 H new ATOM 0 HB3 ALA A 662 20.968 -1.587 1.534 1.00 0.00 H new ATOM 100 N LEU A 663 21.905 1.652 3.670 1.00 0.00 N ATOM 101 CA LEU A 663 23.241 2.055 4.203 1.00 0.00 C ATOM 102 C LEU A 663 23.946 0.847 4.822 1.00 0.00 C ATOM 103 O LEU A 663 25.157 0.799 4.908 1.00 0.00 O ATOM 104 CB LEU A 663 22.945 3.111 5.269 1.00 0.00 C ATOM 105 CG LEU A 663 22.609 4.440 4.592 1.00 0.00 C ATOM 106 CD1 LEU A 663 21.736 5.281 5.523 1.00 0.00 C ATOM 107 CD2 LEU A 663 23.904 5.196 4.285 1.00 0.00 C ATOM 0 H LEU A 663 21.118 2.200 4.018 1.00 0.00 H new ATOM 0 HA LEU A 663 23.897 2.441 3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 663 22.112 2.788 5.894 1.00 0.00 H new ATOM 0 HB3 LEU A 663 23.807 3.233 5.925 1.00 0.00 H new ATOM 0 HG LEU A 663 22.070 4.249 3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 663 21.497 6.228 5.040 1.00 0.00 H new ATOM 0 HD12 LEU A 663 20.814 4.742 5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 663 22.274 5.473 6.451 1.00 0.00 H new ATOM 0 HD21 LEU A 663 23.666 6.144 3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 663 24.443 5.387 5.213 1.00 0.00 H new ATOM 0 HD23 LEU A 663 24.526 4.597 3.621 1.00 0.00 H new ATOM 119 N ASP A 664 23.196 -0.136 5.231 1.00 0.00 N ATOM 120 CA ASP A 664 23.820 -1.355 5.819 1.00 0.00 C ATOM 121 C ASP A 664 24.537 -2.133 4.713 1.00 0.00 C ATOM 122 O ASP A 664 25.522 -2.805 4.947 1.00 0.00 O ATOM 123 CB ASP A 664 22.658 -2.169 6.388 1.00 0.00 C ATOM 124 CG ASP A 664 22.199 -1.550 7.710 1.00 0.00 C ATOM 125 OD1 ASP A 664 22.182 -0.333 7.797 1.00 0.00 O ATOM 126 OD2 ASP A 664 21.871 -2.303 8.612 1.00 0.00 O ATOM 0 H ASP A 664 22.177 -0.149 5.184 1.00 0.00 H new ATOM 0 HA ASP A 664 24.555 -1.124 6.590 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.832 -2.189 5.677 1.00 0.00 H new ATOM 0 HB3 ASP A 664 22.967 -3.202 6.546 1.00 0.00 H new ATOM 131 N SER A 665 24.047 -2.033 3.506 1.00 0.00 N ATOM 132 CA SER A 665 24.691 -2.749 2.367 1.00 0.00 C ATOM 133 C SER A 665 25.693 -1.827 1.670 1.00 0.00 C ATOM 134 O SER A 665 26.632 -2.275 1.045 1.00 0.00 O ATOM 135 CB SER A 665 23.545 -3.107 1.423 1.00 0.00 C ATOM 136 OG SER A 665 23.946 -4.183 0.585 1.00 0.00 O ATOM 0 H SER A 665 23.224 -1.483 3.259 1.00 0.00 H new ATOM 0 HA SER A 665 25.240 -3.633 2.690 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.661 -3.387 1.996 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.273 -2.242 0.818 1.00 0.00 H new ATOM 0 HG SER A 665 23.212 -4.416 -0.021 1.00 0.00 H new ATOM 142 N TRP A 666 25.504 -0.542 1.785 1.00 0.00 N ATOM 143 CA TRP A 666 26.436 0.435 1.150 1.00 0.00 C ATOM 144 C TRP A 666 27.730 0.544 1.958 1.00 0.00 C ATOM 145 O TRP A 666 28.788 0.792 1.415 1.00 0.00 O ATOM 146 CB TRP A 666 25.684 1.763 1.199 1.00 0.00 C ATOM 147 CG TRP A 666 24.934 1.951 -0.071 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.691 1.493 -0.344 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.383 2.648 -1.246 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.355 1.875 -1.634 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.376 2.593 -2.231 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.570 3.313 -1.532 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.548 3.192 -3.479 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.758 3.921 -2.786 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.747 3.859 -3.759 1.00 0.00 C ATOM 0 H TRP A 666 24.731 -0.120 2.300 1.00 0.00 H new ATOM 0 HA TRP A 666 26.714 0.141 0.138 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.997 1.774 2.045 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.384 2.585 1.346 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.066 0.925 0.329 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.467 1.655 -2.086 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.351 3.363 -0.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.765 3.142 -4.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.682 4.437 -3.001 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.894 4.325 -4.722 1.00 0.00 H new ATOM 166 N LYS A 667 27.647 0.384 3.252 1.00 0.00 N ATOM 167 CA LYS A 667 28.872 0.503 4.101 1.00 0.00 C ATOM 168 C LYS A 667 30.027 -0.299 3.489 1.00 0.00 C ATOM 169 O LYS A 667 31.182 0.047 3.645 1.00 0.00 O ATOM 170 CB LYS A 667 28.479 -0.057 5.469 1.00 0.00 C ATOM 171 CG LYS A 667 27.999 1.084 6.369 1.00 0.00 C ATOM 172 CD LYS A 667 28.018 0.625 7.828 1.00 0.00 C ATOM 173 CE LYS A 667 26.701 -0.081 8.158 1.00 0.00 C ATOM 174 NZ LYS A 667 27.045 -1.050 9.237 1.00 0.00 N ATOM 0 H LYS A 667 26.786 0.176 3.759 1.00 0.00 H new ATOM 0 HA LYS A 667 29.216 1.534 4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.691 -0.802 5.356 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.331 -0.561 5.926 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.641 1.956 6.243 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.991 1.386 6.085 1.00 0.00 H new ATOM 0 HD2 LYS A 667 28.857 -0.050 7.997 1.00 0.00 H new ATOM 0 HD3 LYS A 667 28.159 1.481 8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 667 25.945 0.630 8.492 1.00 0.00 H new ATOM 0 HE3 LYS A 667 26.296 -0.591 7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 26.192 -1.574 9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 27.762 -1.718 8.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 27.422 -0.535 10.059 1.00 0.00 H new ATOM 188 N ASN A 668 29.726 -1.357 2.785 1.00 0.00 N ATOM 189 CA ASN A 668 30.810 -2.163 2.154 1.00 0.00 C ATOM 190 C ASN A 668 31.462 -1.358 1.024 1.00 0.00 C ATOM 191 O ASN A 668 32.665 -1.390 0.849 1.00 0.00 O ATOM 192 CB ASN A 668 30.124 -3.439 1.635 1.00 0.00 C ATOM 193 CG ASN A 668 29.813 -3.319 0.138 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.518 -3.864 -0.687 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.778 -2.624 -0.247 1.00 0.00 N ATOM 0 H ASN A 668 28.779 -1.697 2.620 1.00 0.00 H new ATOM 0 HA ASN A 668 31.609 -2.416 2.850 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.769 -4.301 1.809 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.202 -3.613 2.190 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.562 -2.539 -1.240 1.00 0.00 H new ATOM 0 HD22 ASN A 668 28.185 -2.166 0.445 1.00 0.00 H new ATOM 202 N LEU A 669 30.691 -0.624 0.267 1.00 0.00 N ATOM 203 CA LEU A 669 31.272 0.193 -0.835 1.00 0.00 C ATOM 204 C LEU A 669 32.003 1.412 -0.264 1.00 0.00 C ATOM 205 O LEU A 669 33.049 1.794 -0.750 1.00 0.00 O ATOM 206 CB LEU A 669 30.073 0.645 -1.670 1.00 0.00 C ATOM 207 CG LEU A 669 30.499 0.770 -3.137 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.386 0.241 -4.042 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.771 2.239 -3.466 1.00 0.00 C ATOM 0 H LEU A 669 29.678 -0.556 0.366 1.00 0.00 H new ATOM 0 HA LEU A 669 31.996 -0.371 -1.423 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.258 -0.072 -1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.700 1.602 -1.304 1.00 0.00 H new ATOM 0 HG LEU A 669 31.405 0.187 -3.301 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.691 0.331 -5.085 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.195 -0.806 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.478 0.821 -3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.074 2.328 -4.509 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.866 2.823 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.568 2.614 -2.824 1.00 0.00 H new ATOM 221 N TRP A 670 31.471 2.040 0.753 1.00 0.00 N ATOM 222 CA TRP A 670 32.165 3.234 1.320 1.00 0.00 C ATOM 223 C TRP A 670 33.515 2.816 1.902 1.00 0.00 C ATOM 224 O TRP A 670 34.464 3.575 1.887 1.00 0.00 O ATOM 225 CB TRP A 670 31.243 3.775 2.411 1.00 0.00 C ATOM 226 CG TRP A 670 30.088 4.530 1.824 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.992 4.891 2.526 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.881 5.028 0.461 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.129 5.579 1.696 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.629 5.691 0.416 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.640 4.977 -0.725 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.152 6.278 -0.756 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.160 5.568 -1.906 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.919 6.218 -1.920 1.00 0.00 C ATOM 0 H TRP A 670 30.597 1.782 1.211 1.00 0.00 H new ATOM 0 HA TRP A 670 32.361 3.994 0.564 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.870 2.949 3.017 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.807 4.429 3.076 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.818 4.676 3.570 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.230 5.958 1.994 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.599 4.480 -0.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.194 6.776 -0.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.751 5.521 -2.808 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.557 6.672 -2.830 1.00 0.00 H new ATOM 245 N ASN A 671 33.618 1.617 2.407 1.00 0.00 N ATOM 246 CA ASN A 671 34.917 1.160 2.981 1.00 0.00 C ATOM 247 C ASN A 671 35.855 0.698 1.859 1.00 0.00 C ATOM 248 O ASN A 671 37.060 0.693 2.005 1.00 0.00 O ATOM 249 CB ASN A 671 34.556 -0.015 3.891 1.00 0.00 C ATOM 250 CG ASN A 671 34.192 0.511 5.281 1.00 0.00 C ATOM 251 OD1 ASN A 671 34.657 1.556 5.689 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.375 -0.176 6.032 1.00 0.00 N ATOM 0 H ASN A 671 32.861 0.935 2.447 1.00 0.00 H new ATOM 0 HA ASN A 671 35.432 1.953 3.523 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.719 -0.571 3.470 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.396 -0.707 3.960 1.00 0.00 H new ATOM 0 HD21 ASN A 671 33.127 0.165 6.961 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.984 -1.054 5.690 1.00 0.00 H new ATOM 259 N TRP A 672 35.298 0.296 0.746 1.00 0.00 N ATOM 260 CA TRP A 672 36.131 -0.189 -0.399 1.00 0.00 C ATOM 261 C TRP A 672 37.242 0.814 -0.725 1.00 0.00 C ATOM 262 O TRP A 672 38.413 0.492 -0.689 1.00 0.00 O ATOM 263 CB TRP A 672 35.151 -0.271 -1.570 1.00 0.00 C ATOM 264 CG TRP A 672 34.878 -1.694 -1.924 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.659 -2.695 -1.042 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.779 -2.281 -3.246 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.433 -3.865 -1.747 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.500 -3.658 -3.112 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.907 -1.748 -4.538 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.352 -4.485 -4.227 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.760 -2.573 -5.664 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.483 -3.941 -5.509 1.00 0.00 C ATOM 0 H TRP A 672 34.292 0.282 0.578 1.00 0.00 H new ATOM 0 HA TRP A 672 36.616 -1.140 -0.179 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.219 0.230 -1.308 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.562 0.252 -2.433 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.660 -2.598 0.034 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.241 -4.768 -1.313 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.120 -0.697 -4.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.138 -5.536 -4.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.860 -2.154 -6.654 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.371 -4.572 -6.378 1.00 0.00 H new ATOM 283 N PHE A 673 36.878 2.026 -1.044 1.00 0.00 N ATOM 284 CA PHE A 673 37.907 3.054 -1.376 1.00 0.00 C ATOM 285 C PHE A 673 38.562 3.580 -0.095 1.00 0.00 C ATOM 286 O PHE A 673 38.476 4.751 0.223 1.00 0.00 O ATOM 287 CB PHE A 673 37.139 4.170 -2.080 1.00 0.00 C ATOM 288 CG PHE A 673 36.779 3.729 -3.479 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.789 3.455 -4.409 1.00 0.00 C ATOM 290 CD2 PHE A 673 35.435 3.593 -3.845 1.00 0.00 C ATOM 291 CE1 PHE A 673 37.455 3.045 -5.705 1.00 0.00 C ATOM 292 CE2 PHE A 673 35.100 3.184 -5.142 1.00 0.00 C ATOM 293 CZ PHE A 673 36.111 2.910 -6.071 1.00 0.00 C ATOM 0 H PHE A 673 35.912 2.350 -1.089 1.00 0.00 H new ATOM 0 HA PHE A 673 38.705 2.652 -2.000 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.236 4.414 -1.520 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.745 5.075 -2.117 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.826 3.560 -4.126 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.656 3.803 -3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 673 38.234 2.833 -6.422 1.00 0.00 H new ATOM 0 HE2 PHE A 673 34.063 3.080 -5.425 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.853 2.594 -7.071 1.00 0.00 H new