USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 10 SER OG : rot 29:sc= 0.231 USER MOD Single : A 11 GLN : amide:sc= -0.489 K(o=-0.49,f=-1.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 94:sc= 1.27 USER MOD Single : A 17 HIS : no HE2:sc= -4.37 K(o=-4.4,f=-6.7!) USER MOD Single : A 23 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.019 7.278 -2.227 1.00 0.00 N ATOM 2 CA SER A 10 -4.825 6.785 -2.865 1.00 0.00 C ATOM 3 C SER A 10 -3.603 6.781 -1.947 1.00 0.00 C ATOM 4 O SER A 10 -2.701 5.976 -2.143 1.00 0.00 O ATOM 5 CB SER A 10 -4.565 7.615 -4.119 1.00 0.00 C ATOM 6 OG SER A 10 -5.732 7.639 -4.938 1.00 0.00 O ATOM 0 HA SER A 10 -4.992 5.740 -3.127 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.285 8.631 -3.841 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.728 7.195 -4.676 1.00 0.00 H new ATOM 0 HG SER A 10 -6.529 7.545 -4.375 1.00 0.00 H new ATOM 12 N GLN A 11 -3.609 7.622 -0.915 1.00 0.00 N ATOM 13 CA GLN A 11 -2.435 7.782 -0.035 1.00 0.00 C ATOM 14 C GLN A 11 -1.976 6.476 0.625 1.00 0.00 C ATOM 15 O GLN A 11 -0.774 6.241 0.782 1.00 0.00 O ATOM 16 CB GLN A 11 -2.615 8.939 0.996 1.00 0.00 C ATOM 17 CG GLN A 11 -3.699 8.763 2.067 1.00 0.00 C ATOM 18 CD GLN A 11 -3.313 7.827 3.207 1.00 0.00 C ATOM 19 OE1 GLN A 11 -2.144 7.691 3.553 1.00 0.00 O ATOM 20 NE2 GLN A 11 -4.285 7.206 3.805 1.00 0.00 N ATOM 0 H GLN A 11 -4.407 8.205 -0.661 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.619 8.074 -0.696 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.662 9.091 1.502 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.832 9.853 0.443 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.944 9.740 2.483 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.604 8.383 1.592 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.246 7.342 3.492 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.087 6.583 4.588 1.00 0.00 H new ATOM 29 N ASP A 12 -2.916 5.607 0.965 1.00 0.00 N ATOM 30 CA ASP A 12 -2.558 4.369 1.656 1.00 0.00 C ATOM 31 C ASP A 12 -1.957 3.383 0.670 1.00 0.00 C ATOM 32 O ASP A 12 -0.963 2.722 0.961 1.00 0.00 O ATOM 33 CB ASP A 12 -3.761 3.764 2.373 1.00 0.00 C ATOM 34 CG ASP A 12 -3.372 2.606 3.270 1.00 0.00 C ATOM 35 OD1 ASP A 12 -2.986 2.840 4.442 1.00 0.00 O ATOM 36 OD2 ASP A 12 -3.450 1.461 2.840 1.00 0.00 O ATOM 0 H ASP A 12 -3.912 5.727 0.781 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.813 4.602 2.417 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.251 4.534 2.969 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.487 3.422 1.635 1.00 0.00 H new ATOM 41 N TYR A 13 -2.531 3.364 -0.530 1.00 0.00 N ATOM 42 CA TYR A 13 -2.060 2.523 -1.632 1.00 0.00 C ATOM 43 C TYR A 13 -0.686 2.927 -2.026 1.00 0.00 C ATOM 44 O TYR A 13 0.194 2.094 -2.246 1.00 0.00 O ATOM 45 CB TYR A 13 -2.970 2.711 -2.838 1.00 0.00 C ATOM 46 CG TYR A 13 -2.477 2.051 -4.112 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.696 0.712 -4.328 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.822 2.787 -5.114 1.00 0.00 C ATOM 49 CE1 TYR A 13 -2.293 0.103 -5.496 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.410 2.183 -6.277 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.652 0.839 -6.467 1.00 0.00 C ATOM 52 OH TYR A 13 -1.264 0.226 -7.646 1.00 0.00 O ATOM 0 H TYR A 13 -3.342 3.935 -0.769 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.066 1.483 -1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.956 2.314 -2.597 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.092 3.779 -3.021 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.193 0.127 -3.569 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.640 3.841 -4.968 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.479 -0.950 -5.650 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.900 2.757 -7.037 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.826 0.882 -8.227 1.00 0.00 H new ATOM 62 N LEU A 14 -0.529 4.211 -2.116 1.00 0.00 N ATOM 63 CA LEU A 14 0.672 4.839 -2.537 1.00 0.00 C ATOM 64 C LEU A 14 1.792 4.467 -1.596 1.00 0.00 C ATOM 65 O LEU A 14 2.864 4.119 -2.016 1.00 0.00 O ATOM 66 CB LEU A 14 0.437 6.318 -2.530 1.00 0.00 C ATOM 67 CG LEU A 14 1.305 7.159 -3.443 1.00 0.00 C ATOM 68 CD1 LEU A 14 1.050 6.768 -4.890 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.007 8.631 -3.231 1.00 0.00 C ATOM 0 H LEU A 14 -1.270 4.873 -1.887 1.00 0.00 H new ATOM 0 HA LEU A 14 0.955 4.516 -3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.605 6.496 -2.795 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.572 6.677 -1.510 1.00 0.00 H new ATOM 0 HG LEU A 14 2.355 6.982 -3.209 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.675 7.374 -5.546 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.291 5.714 -5.030 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.001 6.935 -5.133 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.636 9.228 -3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.042 8.826 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.213 8.898 -2.195 1.00 0.00 H new ATOM 81 N SER A 15 1.509 4.502 -0.331 1.00 0.00 N ATOM 82 CA SER A 15 2.434 4.116 0.660 1.00 0.00 C ATOM 83 C SER A 15 2.770 2.605 0.561 1.00 0.00 C ATOM 84 O SER A 15 3.935 2.209 0.718 1.00 0.00 O ATOM 85 CB SER A 15 1.822 4.460 1.992 1.00 0.00 C ATOM 86 OG SER A 15 1.532 5.859 2.063 1.00 0.00 O ATOM 0 H SER A 15 0.608 4.807 0.037 1.00 0.00 H new ATOM 0 HA SER A 15 3.379 4.643 0.529 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.908 3.885 2.138 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.505 4.183 2.795 1.00 0.00 H new ATOM 0 HG SER A 15 0.604 6.015 1.789 1.00 0.00 H new ATOM 92 N ASP A 16 1.766 1.797 0.236 1.00 0.00 N ATOM 93 CA ASP A 16 1.911 0.330 0.154 1.00 0.00 C ATOM 94 C ASP A 16 2.806 -0.061 -0.961 1.00 0.00 C ATOM 95 O ASP A 16 3.886 -0.641 -0.759 1.00 0.00 O ATOM 96 CB ASP A 16 0.566 -0.349 -0.123 1.00 0.00 C ATOM 97 CG ASP A 16 0.629 -1.872 -0.097 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.304 -2.509 -1.122 1.00 0.00 O ATOM 99 OD2 ASP A 16 1.029 -2.466 0.931 1.00 0.00 O ATOM 0 H ASP A 16 0.826 2.130 0.021 1.00 0.00 H new ATOM 0 HA ASP A 16 2.319 0.016 1.115 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.160 -0.012 0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.201 -0.026 -1.098 1.00 0.00 H new ATOM 104 N HIS A 17 2.389 0.279 -2.149 1.00 0.00 N ATOM 105 CA HIS A 17 3.062 -0.215 -3.287 1.00 0.00 C ATOM 106 C HIS A 17 4.478 0.352 -3.384 1.00 0.00 C ATOM 107 O HIS A 17 5.389 -0.340 -3.800 1.00 0.00 O ATOM 108 CB HIS A 17 2.265 -0.028 -4.601 1.00 0.00 C ATOM 109 CG HIS A 17 2.192 1.374 -5.137 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.114 1.668 -6.462 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.184 2.559 -4.500 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.058 2.983 -6.587 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.097 3.575 -5.423 1.00 0.00 N ATOM 0 H HIS A 17 1.595 0.890 -2.340 1.00 0.00 H new ATOM 0 HA HIS A 17 3.145 -1.293 -3.151 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.710 -0.665 -5.366 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.248 -0.387 -4.440 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.101 0.992 -7.226 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.238 2.692 -3.430 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.989 3.502 -7.532 1.00 0.00 H new ATOM 121 N LEU A 18 4.641 1.598 -2.921 1.00 0.00 N ATOM 122 CA LEU A 18 5.902 2.305 -2.956 1.00 0.00 C ATOM 123 C LEU A 18 6.896 1.677 -2.023 1.00 0.00 C ATOM 124 O LEU A 18 8.060 1.506 -2.394 1.00 0.00 O ATOM 125 CB LEU A 18 5.659 3.793 -2.605 1.00 0.00 C ATOM 126 CG LEU A 18 6.850 4.780 -2.473 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.559 4.608 -1.148 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.829 4.616 -3.626 1.00 0.00 C ATOM 0 H LEU A 18 3.882 2.140 -2.508 1.00 0.00 H new ATOM 0 HA LEU A 18 6.324 2.243 -3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.990 4.197 -3.365 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.117 3.815 -1.659 1.00 0.00 H new ATOM 0 HG LEU A 18 6.443 5.791 -2.512 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.388 5.313 -1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.859 4.797 -0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.941 3.590 -1.069 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.653 5.320 -3.507 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.219 3.598 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.317 4.812 -4.568 1.00 0.00 H new ATOM 140 N TRP A 19 6.449 1.319 -0.816 1.00 0.00 N ATOM 141 CA TRP A 19 7.362 0.798 0.168 1.00 0.00 C ATOM 142 C TRP A 19 7.974 -0.469 -0.379 1.00 0.00 C ATOM 143 O TRP A 19 9.191 -0.670 -0.349 1.00 0.00 O ATOM 144 CB TRP A 19 6.673 0.580 1.574 1.00 0.00 C ATOM 145 CG TRP A 19 6.160 -0.816 1.899 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.882 -1.216 1.922 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.939 -1.968 2.252 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.801 -2.545 2.260 1.00 0.00 N ATOM 149 CE2 TRP A 19 6.060 -3.024 2.464 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.287 -2.190 2.394 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.503 -4.296 2.815 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.733 -3.437 2.739 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.846 -4.479 2.946 1.00 0.00 C ATOM 0 H TRP A 19 5.477 1.384 -0.514 1.00 0.00 H new ATOM 0 HA TRP A 19 8.150 1.528 0.353 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.388 0.863 2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.834 1.272 1.648 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.034 -0.583 1.705 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.940 -3.085 2.344 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.990 -1.386 2.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.808 -5.107 2.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.793 -3.611 2.851 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.225 -5.454 3.216 1.00 0.00 H new ATOM 164 N ARG A 20 7.129 -1.300 -0.918 1.00 0.00 N ATOM 165 CA ARG A 20 7.542 -2.537 -1.433 1.00 0.00 C ATOM 166 C ARG A 20 8.315 -2.361 -2.739 1.00 0.00 C ATOM 167 O ARG A 20 9.187 -3.127 -3.044 1.00 0.00 O ATOM 168 CB ARG A 20 6.349 -3.397 -1.561 1.00 0.00 C ATOM 169 CG ARG A 20 6.605 -4.875 -1.469 1.00 0.00 C ATOM 170 CD ARG A 20 5.370 -5.501 -0.888 1.00 0.00 C ATOM 171 NE ARG A 20 4.196 -5.127 -1.685 1.00 0.00 N ATOM 172 CZ ARG A 20 3.131 -4.445 -1.249 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.928 -4.250 0.041 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.258 -3.994 -2.118 1.00 0.00 N ATOM 0 H ARG A 20 6.129 -1.120 -1.005 1.00 0.00 H new ATOM 0 HA ARG A 20 8.244 -3.025 -0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.638 -3.120 -0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.872 -3.187 -2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.821 -5.291 -2.453 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.472 -5.077 -0.840 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.476 -6.586 -0.869 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.238 -5.175 0.144 1.00 0.00 H new ATOM 0 HE ARG A 20 4.192 -5.414 -2.664 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.589 -4.622 0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.110 -3.727 0.355 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.395 -4.165 -3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.442 -3.473 -1.797 1.00 0.00 H new ATOM 188 N ALA A 21 8.001 -1.298 -3.475 1.00 0.00 N ATOM 189 CA ALA A 21 8.671 -0.980 -4.738 1.00 0.00 C ATOM 190 C ALA A 21 10.136 -0.602 -4.503 1.00 0.00 C ATOM 191 O ALA A 21 10.967 -0.701 -5.406 1.00 0.00 O ATOM 192 CB ALA A 21 7.926 0.144 -5.494 1.00 0.00 C ATOM 0 H ALA A 21 7.275 -0.631 -3.214 1.00 0.00 H new ATOM 0 HA ALA A 21 8.650 -1.874 -5.361 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.445 0.360 -6.428 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.907 -0.177 -5.711 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.900 1.042 -4.877 1.00 0.00 H new ATOM 198 N LEU A 22 10.447 -0.145 -3.295 1.00 0.00 N ATOM 199 CA LEU A 22 11.819 0.191 -2.961 1.00 0.00 C ATOM 200 C LEU A 22 12.492 -0.988 -2.220 1.00 0.00 C ATOM 201 O LEU A 22 13.697 -1.181 -2.305 1.00 0.00 O ATOM 202 CB LEU A 22 11.861 1.489 -2.114 1.00 0.00 C ATOM 203 CG LEU A 22 11.578 1.355 -0.617 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.879 1.314 0.172 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.666 2.451 -0.111 1.00 0.00 C ATOM 0 H LEU A 22 9.775 -0.001 -2.542 1.00 0.00 H new ATOM 0 HA LEU A 22 12.377 0.372 -3.880 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.847 1.938 -2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.139 2.190 -2.533 1.00 0.00 H new ATOM 0 HG LEU A 22 11.053 0.412 -0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.657 1.218 1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.475 0.461 -0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.438 2.233 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.492 2.316 0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.133 3.421 -0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.715 2.407 -0.642 1.00 0.00 H new ATOM 217 N ASN A 23 11.693 -1.779 -1.503 1.00 0.00 N ATOM 218 CA ASN A 23 12.226 -2.912 -0.706 1.00 0.00 C ATOM 219 C ASN A 23 12.219 -4.216 -1.473 1.00 0.00 C ATOM 220 O ASN A 23 12.612 -5.268 -0.944 1.00 0.00 O ATOM 221 CB ASN A 23 11.473 -3.092 0.628 1.00 0.00 C ATOM 222 CG ASN A 23 11.808 -2.036 1.661 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.723 -2.206 2.460 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.089 -0.950 1.660 1.00 0.00 N ATOM 0 H ASN A 23 10.681 -1.667 -1.450 1.00 0.00 H new ATOM 0 HA ASN A 23 13.261 -2.650 -0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.400 -3.073 0.436 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.706 -4.075 1.037 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.280 -0.211 2.337 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.335 -0.838 0.983 1.00 0.00 H new ATOM 231 N ALA A 24 11.738 -4.166 -2.671 1.00 0.00 N ATOM 232 CA ALA A 24 11.693 -5.298 -3.542 1.00 0.00 C ATOM 233 C ALA A 24 11.838 -4.797 -4.954 1.00 0.00 C ATOM 234 O ALA A 24 10.825 -4.436 -5.586 1.00 0.00 O ATOM 235 CB ALA A 24 10.393 -6.083 -3.362 1.00 0.00 C ATOM 236 OXT ALA A 24 12.976 -4.714 -5.427 1.00 0.00 O ATOM 0 H ALA A 24 11.355 -3.316 -3.084 1.00 0.00 H new ATOM 0 HA ALA A 24 12.505 -5.986 -3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.388 -6.938 -4.038 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.319 -6.434 -2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.544 -5.438 -3.587 1.00 0.00 H new TER 242 ALA A 24