USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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+ 148:sc= 0 (180deg=-0.0384) USER MOD Single : A 668 ASN : amide:sc= 0.0521 K(o=0.052,f=-2.9!) USER MOD Single : A 671 ASN : amide:sc= 0.769 K(o=0.77,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.439 1.790 -1.523 1.00 0.00 N ATOM 72 CA LEU A 661 20.260 2.756 -0.740 1.00 0.00 C ATOM 73 C LEU A 661 20.417 2.291 0.710 1.00 0.00 C ATOM 74 O LEU A 661 20.681 3.079 1.597 1.00 0.00 O ATOM 75 CB LEU A 661 19.468 4.053 -0.794 1.00 0.00 C ATOM 76 CG LEU A 661 19.680 4.774 -2.135 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.624 5.958 -1.929 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.276 3.844 -3.206 1.00 0.00 C ATOM 0 HA LEU A 661 21.268 2.859 -1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.408 3.842 -0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.774 4.704 0.025 1.00 0.00 H new ATOM 0 HG LEU A 661 18.704 5.110 -2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.776 6.471 -2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 661 20.188 6.650 -1.208 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.582 5.598 -1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.408 4.397 -4.136 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.242 3.470 -2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.601 3.005 -3.376 1.00 0.00 H new ATOM 90 N ALA A 662 20.262 1.020 0.955 1.00 0.00 N ATOM 91 CA ALA A 662 20.408 0.502 2.340 1.00 0.00 C ATOM 92 C ALA A 662 21.821 0.783 2.838 1.00 0.00 C ATOM 93 O ALA A 662 22.773 0.133 2.453 1.00 0.00 O ATOM 94 CB ALA A 662 20.159 -1.003 2.235 1.00 0.00 C ATOM 0 H ALA A 662 20.040 0.316 0.251 1.00 0.00 H new ATOM 0 HA ALA A 662 19.716 0.971 3.040 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.250 -1.457 3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.156 -1.180 1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 662 20.893 -1.447 1.562 1.00 0.00 H new ATOM 100 N LEU A 663 21.957 1.759 3.685 1.00 0.00 N ATOM 101 CA LEU A 663 23.307 2.116 4.217 1.00 0.00 C ATOM 102 C LEU A 663 23.977 0.886 4.831 1.00 0.00 C ATOM 103 O LEU A 663 25.187 0.806 4.920 1.00 0.00 O ATOM 104 CB LEU A 663 23.047 3.177 5.288 1.00 0.00 C ATOM 105 CG LEU A 663 22.495 4.442 4.628 1.00 0.00 C ATOM 106 CD1 LEU A 663 21.650 5.219 5.639 1.00 0.00 C ATOM 107 CD2 LEU A 663 23.658 5.319 4.158 1.00 0.00 C ATOM 0 H LEU A 663 21.190 2.331 4.037 1.00 0.00 H new ATOM 0 HA LEU A 663 23.973 2.482 3.436 1.00 0.00 H new ATOM 0 HB2 LEU A 663 22.338 2.799 6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 663 23.970 3.405 5.821 1.00 0.00 H new ATOM 0 HG LEU A 663 21.877 4.166 3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 663 21.257 6.120 5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 663 20.822 4.595 5.977 1.00 0.00 H new ATOM 0 HD13 LEU A 663 22.268 5.496 6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 663 23.267 6.221 3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 663 24.275 5.594 5.013 1.00 0.00 H new ATOM 0 HD23 LEU A 663 24.262 4.767 3.438 1.00 0.00 H new ATOM 119 N ASP A 664 23.200 -0.079 5.234 1.00 0.00 N ATOM 120 CA ASP A 664 23.793 -1.316 5.818 1.00 0.00 C ATOM 121 C ASP A 664 24.506 -2.101 4.715 1.00 0.00 C ATOM 122 O ASP A 664 25.482 -2.783 4.952 1.00 0.00 O ATOM 123 CB ASP A 664 22.606 -2.109 6.367 1.00 0.00 C ATOM 124 CG ASP A 664 23.024 -2.833 7.648 1.00 0.00 C ATOM 125 OD1 ASP A 664 23.892 -3.686 7.568 1.00 0.00 O ATOM 126 OD2 ASP A 664 22.469 -2.521 8.689 1.00 0.00 O ATOM 0 H ASP A 664 22.181 -0.066 5.185 1.00 0.00 H new ATOM 0 HA ASP A 664 24.525 -1.107 6.598 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.771 -1.439 6.571 1.00 0.00 H new ATOM 0 HB3 ASP A 664 22.262 -2.830 5.625 1.00 0.00 H new ATOM 131 N SER A 665 24.020 -1.997 3.504 1.00 0.00 N ATOM 132 CA SER A 665 24.662 -2.721 2.370 1.00 0.00 C ATOM 133 C SER A 665 25.676 -1.812 1.672 1.00 0.00 C ATOM 134 O SER A 665 26.605 -2.271 1.040 1.00 0.00 O ATOM 135 CB SER A 665 23.515 -3.070 1.423 1.00 0.00 C ATOM 136 OG SER A 665 23.969 -4.014 0.462 1.00 0.00 O ATOM 0 H SER A 665 23.203 -1.440 3.253 1.00 0.00 H new ATOM 0 HA SER A 665 25.203 -3.608 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.676 -3.481 1.985 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.154 -2.171 0.924 1.00 0.00 H new ATOM 0 HG SER A 665 23.235 -4.241 -0.146 1.00 0.00 H new ATOM 142 N TRP A 666 25.506 -0.524 1.793 1.00 0.00 N ATOM 143 CA TRP A 666 26.450 0.442 1.157 1.00 0.00 C ATOM 144 C TRP A 666 27.743 0.542 1.966 1.00 0.00 C ATOM 145 O TRP A 666 28.804 0.782 1.423 1.00 0.00 O ATOM 146 CB TRP A 666 25.712 1.777 1.199 1.00 0.00 C ATOM 147 CG TRP A 666 24.970 1.969 -0.074 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.721 1.526 -0.348 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.431 2.651 -1.252 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.393 1.904 -1.641 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.425 2.604 -2.240 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.628 3.299 -1.541 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.608 3.192 -3.491 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.826 3.897 -2.797 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.817 3.842 -3.772 1.00 0.00 C ATOM 0 H TRP A 666 24.742 -0.093 2.313 1.00 0.00 H new ATOM 0 HA TRP A 666 26.728 0.141 0.147 1.00 0.00 H new ATOM 0 HB2 TRP A 666 25.022 1.797 2.042 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.420 2.592 1.347 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.086 0.971 0.327 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.503 1.693 -2.093 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.409 3.343 -0.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.827 3.147 -4.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.757 4.400 -3.013 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.973 4.300 -4.737 1.00 0.00 H new ATOM 166 N LYS A 667 27.659 0.385 3.261 1.00 0.00 N ATOM 167 CA LYS A 667 28.886 0.496 4.110 1.00 0.00 C ATOM 168 C LYS A 667 30.037 -0.307 3.491 1.00 0.00 C ATOM 169 O LYS A 667 31.193 0.035 3.645 1.00 0.00 O ATOM 170 CB LYS A 667 28.492 -0.067 5.475 1.00 0.00 C ATOM 171 CG LYS A 667 27.663 0.968 6.237 1.00 0.00 C ATOM 172 CD LYS A 667 28.571 1.756 7.184 1.00 0.00 C ATOM 173 CE LYS A 667 27.850 3.025 7.646 1.00 0.00 C ATOM 174 NZ LYS A 667 28.105 4.023 6.570 1.00 0.00 N ATOM 0 H LYS A 667 26.797 0.185 3.768 1.00 0.00 H new ATOM 0 HA LYS A 667 29.235 1.525 4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.919 -0.986 5.349 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.385 -0.324 6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 667 27.176 1.646 5.536 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.874 0.472 6.802 1.00 0.00 H new ATOM 0 HD2 LYS A 667 28.836 1.142 8.045 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.501 2.017 6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 667 26.782 2.848 7.776 1.00 0.00 H new ATOM 0 HE3 LYS A 667 28.235 3.371 8.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 27.291 4.666 6.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 28.958 4.571 6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 28.244 3.530 5.665 1.00 0.00 H new ATOM 188 N ASN A 668 29.731 -1.359 2.782 1.00 0.00 N ATOM 189 CA ASN A 668 30.810 -2.165 2.143 1.00 0.00 C ATOM 190 C ASN A 668 31.463 -1.352 1.019 1.00 0.00 C ATOM 191 O ASN A 668 32.668 -1.369 0.855 1.00 0.00 O ATOM 192 CB ASN A 668 30.117 -3.434 1.615 1.00 0.00 C ATOM 193 CG ASN A 668 29.829 -3.314 0.112 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.735 -3.349 -0.696 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.598 -3.174 -0.295 1.00 0.00 N ATOM 0 H ASN A 668 28.782 -1.695 2.618 1.00 0.00 H new ATOM 0 HA ASN A 668 31.610 -2.429 2.835 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.749 -4.303 1.800 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.185 -3.597 2.156 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.396 -3.094 -1.292 1.00 0.00 H new ATOM 0 HD22 ASN A 668 27.837 -3.145 0.383 1.00 0.00 H new ATOM 202 N LEU A 669 30.690 -0.631 0.252 1.00 0.00 N ATOM 203 CA LEU A 669 31.270 0.193 -0.847 1.00 0.00 C ATOM 204 C LEU A 669 31.999 1.412 -0.273 1.00 0.00 C ATOM 205 O LEU A 669 33.046 1.794 -0.757 1.00 0.00 O ATOM 206 CB LEU A 669 30.071 0.644 -1.681 1.00 0.00 C ATOM 207 CG LEU A 669 30.491 0.758 -3.149 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.372 0.231 -4.048 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.770 2.225 -3.488 1.00 0.00 C ATOM 0 H LEU A 669 29.675 -0.577 0.340 1.00 0.00 H new ATOM 0 HA LEU A 669 31.996 -0.367 -1.436 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.253 -0.069 -1.579 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.703 1.604 -1.320 1.00 0.00 H new ATOM 0 HG LEU A 669 31.393 0.168 -3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.675 0.314 -5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.175 -0.814 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.468 0.817 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.069 2.306 -4.533 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.869 2.815 -3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.571 2.600 -2.851 1.00 0.00 H new ATOM 221 N TRP A 670 31.464 2.041 0.742 1.00 0.00 N ATOM 222 CA TRP A 670 32.157 3.235 1.309 1.00 0.00 C ATOM 223 C TRP A 670 33.505 2.816 1.896 1.00 0.00 C ATOM 224 O TRP A 670 34.453 3.575 1.885 1.00 0.00 O ATOM 225 CB TRP A 670 31.232 3.778 2.398 1.00 0.00 C ATOM 226 CG TRP A 670 30.080 4.535 1.806 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.982 4.896 2.504 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.878 5.034 0.444 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.123 5.587 1.672 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.628 5.698 0.393 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.641 4.982 -0.741 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.155 6.286 -0.780 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.166 5.574 -1.922 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.926 6.225 -1.941 1.00 0.00 C ATOM 0 H TRP A 670 30.588 1.783 1.197 1.00 0.00 H new ATOM 0 HA TRP A 670 32.355 3.994 0.552 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.856 2.953 3.003 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.795 4.431 3.064 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.804 4.679 3.547 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.224 5.969 1.967 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.599 4.483 -0.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.198 6.786 -0.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.761 5.527 -2.822 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.567 6.679 -2.853 1.00 0.00 H new ATOM 245 N ASN A 671 33.603 1.617 2.403 1.00 0.00 N ATOM 246 CA ASN A 671 34.899 1.159 2.983 1.00 0.00 C ATOM 247 C ASN A 671 35.844 0.701 1.868 1.00 0.00 C ATOM 248 O ASN A 671 37.050 0.704 2.018 1.00 0.00 O ATOM 249 CB ASN A 671 34.533 -0.018 3.887 1.00 0.00 C ATOM 250 CG ASN A 671 34.309 0.485 5.315 1.00 0.00 C ATOM 251 OD1 ASN A 671 35.245 0.632 6.074 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.097 0.757 5.715 1.00 0.00 N ATOM 0 H ASN A 671 32.844 0.936 2.441 1.00 0.00 H new ATOM 0 HA ASN A 671 35.410 1.952 3.529 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.632 -0.508 3.517 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.329 -0.762 3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 671 32.937 1.093 6.665 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.310 0.634 5.078 1.00 0.00 H new ATOM 259 N TRP A 672 35.295 0.290 0.753 1.00 0.00 N ATOM 260 CA TRP A 672 36.137 -0.194 -0.385 1.00 0.00 C ATOM 261 C TRP A 672 37.242 0.816 -0.709 1.00 0.00 C ATOM 262 O TRP A 672 38.416 0.504 -0.662 1.00 0.00 O ATOM 263 CB TRP A 672 35.164 -0.286 -1.561 1.00 0.00 C ATOM 264 CG TRP A 672 34.875 -1.711 -1.889 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.657 -2.699 -0.992 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.758 -2.316 -3.202 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.416 -3.876 -1.678 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.469 -3.689 -3.046 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.877 -1.802 -4.501 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.303 -4.530 -4.148 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.712 -2.642 -5.615 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.425 -4.004 -5.438 1.00 0.00 C ATOM 0 H TRP A 672 34.290 0.269 0.580 1.00 0.00 H new ATOM 0 HA TRP A 672 36.627 -1.141 -0.159 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.237 0.232 -1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.588 0.215 -2.431 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.669 -2.588 0.082 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.223 -4.771 -1.229 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.097 -0.755 -4.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.082 -5.578 -4.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.806 -2.238 -6.612 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.298 -4.646 -6.297 1.00 0.00 H new ATOM 283 N PHE A 673 36.870 2.023 -1.037 1.00 0.00 N ATOM 284 CA PHE A 673 37.892 3.058 -1.368 1.00 0.00 C ATOM 285 C PHE A 673 38.642 3.485 -0.103 1.00 0.00 C ATOM 286 O PHE A 673 38.494 4.592 0.376 1.00 0.00 O ATOM 287 CB PHE A 673 37.099 4.232 -1.939 1.00 0.00 C ATOM 288 CG PHE A 673 36.513 3.843 -3.275 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.298 3.916 -4.432 1.00 0.00 C ATOM 290 CD2 PHE A 673 35.184 3.409 -3.357 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.755 3.555 -5.670 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.641 3.048 -4.595 1.00 0.00 C ATOM 293 CZ PHE A 673 35.426 3.121 -5.752 1.00 0.00 C ATOM 0 H PHE A 673 35.901 2.338 -1.090 1.00 0.00 H new ATOM 0 HA PHE A 673 38.638 2.689 -2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.304 4.516 -1.250 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.747 5.101 -2.054 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.323 4.251 -4.369 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.578 3.353 -2.465 1.00 0.00 H new ATOM 0 HE1 PHE A 673 37.361 3.611 -6.562 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.616 2.713 -4.658 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.007 2.843 -6.708 1.00 0.00 H new