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 36:sc= 0.175 USER MOD Single : A 11 GLN : amide:sc= -0.617 K(o=-0.62,f=-1.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 85:sc= 0.446 USER MOD Single : A 17 HIS : no HE2:sc= -3.86! C(o=-3.9!,f=-3.6!) USER MOD Single : A 23 ASN : amide:sc= -0.545 X(o=-0.55,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.422 6.345 -1.804 1.00 0.00 N ATOM 2 CA SER A 10 -5.275 6.098 -2.659 1.00 0.00 C ATOM 3 C SER A 10 -3.926 6.467 -1.997 1.00 0.00 C ATOM 4 O SER A 10 -2.855 6.141 -2.532 1.00 0.00 O ATOM 5 CB SER A 10 -5.459 6.824 -3.985 1.00 0.00 C ATOM 6 OG SER A 10 -6.715 6.486 -4.562 1.00 0.00 O ATOM 0 HA SER A 10 -5.228 5.024 -2.836 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.401 7.901 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.653 6.557 -4.669 1.00 0.00 H new ATOM 0 HG SER A 10 -7.381 6.372 -3.852 1.00 0.00 H new ATOM 12 N GLN A 11 -3.961 7.130 -0.836 1.00 0.00 N ATOM 13 CA GLN A 11 -2.719 7.465 -0.147 1.00 0.00 C ATOM 14 C GLN A 11 -2.125 6.206 0.461 1.00 0.00 C ATOM 15 O GLN A 11 -0.903 6.057 0.544 1.00 0.00 O ATOM 16 CB GLN A 11 -2.915 8.587 0.921 1.00 0.00 C ATOM 17 CG GLN A 11 -3.529 8.174 2.259 1.00 0.00 C ATOM 18 CD GLN A 11 -2.515 7.601 3.251 1.00 0.00 C ATOM 19 OE1 GLN A 11 -1.345 7.974 3.249 1.00 0.00 O ATOM 20 NE2 GLN A 11 -2.945 6.691 4.073 1.00 0.00 N ATOM 0 H GLN A 11 -4.813 7.437 -0.367 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.020 7.871 -0.878 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.943 9.039 1.120 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.544 9.363 0.485 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.014 9.040 2.709 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.306 7.432 2.078 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.923 6.403 4.049 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.304 6.264 4.742 1.00 0.00 H new ATOM 29 N ASP A 12 -3.012 5.269 0.843 1.00 0.00 N ATOM 30 CA ASP A 12 -2.589 4.019 1.475 1.00 0.00 C ATOM 31 C ASP A 12 -1.817 3.233 0.474 1.00 0.00 C ATOM 32 O ASP A 12 -0.781 2.657 0.779 1.00 0.00 O ATOM 33 CB ASP A 12 -3.773 3.155 1.930 1.00 0.00 C ATOM 34 CG ASP A 12 -4.731 3.825 2.879 1.00 0.00 C ATOM 35 OD1 ASP A 12 -4.388 4.042 4.067 1.00 0.00 O ATOM 36 OD2 ASP A 12 -5.861 4.098 2.464 1.00 0.00 O ATOM 0 H ASP A 12 -4.021 5.359 0.723 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.999 4.277 2.355 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.327 2.833 1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.383 2.256 2.408 1.00 0.00 H new ATOM 41 N TYR A 13 -2.334 3.243 -0.738 1.00 0.00 N ATOM 42 CA TYR A 13 -1.735 2.577 -1.866 1.00 0.00 C ATOM 43 C TYR A 13 -0.401 3.157 -2.171 1.00 0.00 C ATOM 44 O TYR A 13 0.547 2.439 -2.391 1.00 0.00 O ATOM 45 CB TYR A 13 -2.618 2.759 -3.080 1.00 0.00 C ATOM 46 CG TYR A 13 -2.048 2.206 -4.369 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.246 0.889 -4.686 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.332 3.008 -5.280 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.771 0.356 -5.861 1.00 0.00 C ATOM 50 CE2 TYR A 13 -0.851 2.480 -6.446 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.076 1.154 -6.738 1.00 0.00 C ATOM 52 OH TYR A 13 -0.607 0.622 -7.912 1.00 0.00 O ATOM 0 H TYR A 13 -3.202 3.727 -0.966 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.624 1.521 -1.622 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.578 2.279 -2.889 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.814 3.823 -3.213 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.787 0.255 -3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.161 4.050 -5.055 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.943 -0.684 -6.094 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.297 3.101 -7.135 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.138 1.316 -8.421 1.00 0.00 H new ATOM 62 N LEU A 14 -0.341 4.455 -2.174 1.00 0.00 N ATOM 63 CA LEU A 14 0.840 5.166 -2.570 1.00 0.00 C ATOM 64 C LEU A 14 1.991 4.851 -1.634 1.00 0.00 C ATOM 65 O LEU A 14 3.090 4.538 -2.062 1.00 0.00 O ATOM 66 CB LEU A 14 0.545 6.633 -2.569 1.00 0.00 C ATOM 67 CG LEU A 14 1.382 7.474 -3.511 1.00 0.00 C ATOM 68 CD1 LEU A 14 1.085 7.080 -4.947 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.124 8.949 -3.287 1.00 0.00 C ATOM 0 H LEU A 14 -1.117 5.057 -1.899 1.00 0.00 H new ATOM 0 HA LEU A 14 1.133 4.855 -3.573 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.506 6.773 -2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.681 7.011 -1.556 1.00 0.00 H new ATOM 0 HG LEU A 14 2.437 7.291 -3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.688 7.686 -5.623 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.325 6.027 -5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.028 7.244 -5.158 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.736 9.534 -3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.071 9.165 -3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.380 9.211 -2.260 1.00 0.00 H new ATOM 81 N SER A 15 1.722 4.904 -0.372 1.00 0.00 N ATOM 82 CA SER A 15 2.675 4.572 0.613 1.00 0.00 C ATOM 83 C SER A 15 3.000 3.052 0.592 1.00 0.00 C ATOM 84 O SER A 15 4.125 2.642 0.895 1.00 0.00 O ATOM 85 CB SER A 15 2.091 4.996 1.933 1.00 0.00 C ATOM 86 OG SER A 15 1.737 6.378 1.890 1.00 0.00 O ATOM 0 H SER A 15 0.816 5.185 0.002 1.00 0.00 H new ATOM 0 HA SER A 15 3.621 5.082 0.430 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.211 4.394 2.161 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.812 4.822 2.732 1.00 0.00 H new ATOM 0 HG SER A 15 0.841 6.474 1.505 1.00 0.00 H new ATOM 92 N ASP A 16 2.031 2.244 0.165 1.00 0.00 N ATOM 93 CA ASP A 16 2.178 0.785 0.170 1.00 0.00 C ATOM 94 C ASP A 16 3.069 0.346 -0.930 1.00 0.00 C ATOM 95 O ASP A 16 4.105 -0.285 -0.712 1.00 0.00 O ATOM 96 CB ASP A 16 0.859 0.078 -0.086 1.00 0.00 C ATOM 97 CG ASP A 16 0.859 -1.320 0.468 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.474 -1.490 1.655 1.00 0.00 O ATOM 99 OD2 ASP A 16 1.258 -2.261 -0.246 1.00 0.00 O ATOM 0 H ASP A 16 1.133 2.573 -0.190 1.00 0.00 H new ATOM 0 HA ASP A 16 2.574 0.534 1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.047 0.648 0.366 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.667 0.044 -1.158 1.00 0.00 H new ATOM 104 N HIS A 17 2.673 0.695 -2.127 1.00 0.00 N ATOM 105 CA HIS A 17 3.334 0.211 -3.273 1.00 0.00 C ATOM 106 C HIS A 17 4.739 0.746 -3.342 1.00 0.00 C ATOM 107 O HIS A 17 5.613 0.067 -3.807 1.00 0.00 O ATOM 108 CB HIS A 17 2.552 0.460 -4.588 1.00 0.00 C ATOM 109 CG HIS A 17 2.597 1.857 -5.159 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.559 2.117 -6.493 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.643 3.061 -4.558 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.576 3.425 -6.657 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.624 4.054 -5.513 1.00 0.00 N ATOM 0 H HIS A 17 1.888 1.318 -2.316 1.00 0.00 H new ATOM 0 HA HIS A 17 3.385 -0.873 -3.171 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.933 -0.227 -5.344 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.508 0.198 -4.416 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.523 1.421 -7.238 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.688 3.223 -3.491 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.553 3.916 -7.619 1.00 0.00 H new ATOM 121 N LEU A 18 4.936 1.960 -2.817 1.00 0.00 N ATOM 122 CA LEU A 18 6.219 2.598 -2.804 1.00 0.00 C ATOM 123 C LEU A 18 7.159 1.852 -1.884 1.00 0.00 C ATOM 124 O LEU A 18 8.294 1.540 -2.275 1.00 0.00 O ATOM 125 CB LEU A 18 6.041 4.081 -2.392 1.00 0.00 C ATOM 126 CG LEU A 18 7.282 4.995 -2.278 1.00 0.00 C ATOM 127 CD1 LEU A 18 8.033 4.728 -0.995 1.00 0.00 C ATOM 128 CD2 LEU A 18 8.199 4.829 -3.487 1.00 0.00 C ATOM 0 H LEU A 18 4.194 2.515 -2.391 1.00 0.00 H new ATOM 0 HA LEU A 18 6.665 2.577 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.363 4.540 -3.111 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.537 4.093 -1.426 1.00 0.00 H new ATOM 0 HG LEU A 18 6.935 6.028 -2.259 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.902 5.384 -0.939 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.379 4.918 -0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.361 3.689 -0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.064 5.484 -3.380 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.533 3.794 -3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.655 5.091 -4.395 1.00 0.00 H new ATOM 140 N TRP A 19 6.687 1.530 -0.668 1.00 0.00 N ATOM 141 CA TRP A 19 7.542 0.863 0.287 1.00 0.00 C ATOM 142 C TRP A 19 7.942 -0.474 -0.291 1.00 0.00 C ATOM 143 O TRP A 19 9.110 -0.880 -0.241 1.00 0.00 O ATOM 144 CB TRP A 19 6.866 0.704 1.713 1.00 0.00 C ATOM 145 CG TRP A 19 6.175 -0.628 2.014 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.853 -0.841 2.115 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.797 -1.913 2.247 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.598 -2.166 2.378 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.785 -2.839 2.459 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.109 -2.353 2.280 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.054 -4.182 2.699 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.372 -3.678 2.511 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.348 -4.577 2.717 1.00 0.00 C ATOM 0 H TRP A 19 5.739 1.721 -0.342 1.00 0.00 H new ATOM 0 HA TRP A 19 8.426 1.478 0.457 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.633 0.866 2.470 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.131 1.500 1.829 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.096 -0.078 2.005 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.673 -2.580 2.494 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.920 -1.657 2.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.254 -4.888 2.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.395 -4.022 2.532 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.583 -5.616 2.896 1.00 0.00 H new ATOM 164 N ARG A 20 6.975 -1.131 -0.879 1.00 0.00 N ATOM 165 CA ARG A 20 7.155 -2.442 -1.378 1.00 0.00 C ATOM 166 C ARG A 20 8.057 -2.422 -2.614 1.00 0.00 C ATOM 167 O ARG A 20 8.882 -3.292 -2.785 1.00 0.00 O ATOM 168 CB ARG A 20 5.811 -3.058 -1.688 1.00 0.00 C ATOM 169 CG ARG A 20 5.823 -4.555 -1.665 1.00 0.00 C ATOM 170 CD ARG A 20 5.205 -5.082 -0.390 1.00 0.00 C ATOM 171 NE ARG A 20 3.826 -4.593 -0.165 1.00 0.00 N ATOM 172 CZ ARG A 20 2.930 -5.166 0.662 1.00 0.00 C ATOM 173 NH1 ARG A 20 3.218 -6.313 1.282 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.757 -4.583 0.871 1.00 0.00 N ATOM 0 H ARG A 20 6.037 -0.755 -1.019 1.00 0.00 H new ATOM 0 HA ARG A 20 7.646 -3.053 -0.620 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.079 -2.697 -0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.483 -2.720 -2.671 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.275 -4.940 -2.525 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.848 -4.915 -1.753 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.197 -6.172 -0.421 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.829 -4.792 0.455 1.00 0.00 H new ATOM 0 HE ARG A 20 3.532 -3.760 -0.674 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.122 -6.761 1.131 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.534 -6.741 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.535 -3.703 0.406 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.077 -5.015 1.497 1.00 0.00 H new ATOM 188 N ALA A 21 7.915 -1.381 -3.429 1.00 0.00 N ATOM 189 CA ALA A 21 8.694 -1.208 -4.651 1.00 0.00 C ATOM 190 C ALA A 21 10.158 -0.926 -4.336 1.00 0.00 C ATOM 191 O ALA A 21 11.055 -1.293 -5.105 1.00 0.00 O ATOM 192 CB ALA A 21 8.104 -0.085 -5.528 1.00 0.00 C ATOM 0 H ALA A 21 7.250 -0.627 -3.258 1.00 0.00 H new ATOM 0 HA ALA A 21 8.642 -2.142 -5.210 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.703 0.023 -6.432 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.079 -0.336 -5.800 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.113 0.853 -4.973 1.00 0.00 H new ATOM 198 N LEU A 22 10.414 -0.278 -3.210 1.00 0.00 N ATOM 199 CA LEU A 22 11.784 0.008 -2.832 1.00 0.00 C ATOM 200 C LEU A 22 12.397 -1.228 -2.170 1.00 0.00 C ATOM 201 O LEU A 22 13.583 -1.493 -2.304 1.00 0.00 O ATOM 202 CB LEU A 22 11.851 1.257 -1.907 1.00 0.00 C ATOM 203 CG LEU A 22 11.608 1.061 -0.400 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.921 0.795 0.335 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.884 2.242 0.209 1.00 0.00 C ATOM 0 H LEU A 22 9.705 0.053 -2.555 1.00 0.00 H new ATOM 0 HA LEU A 22 12.367 0.243 -3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.835 1.709 -2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.121 1.980 -2.271 1.00 0.00 H new ATOM 0 HG LEU A 22 10.966 0.187 -0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.722 0.660 1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.385 -0.107 -0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.594 1.642 0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.731 2.065 1.274 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.480 3.144 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.918 2.368 -0.280 1.00 0.00 H new ATOM 217 N ASN A 23 11.560 -2.002 -1.492 1.00 0.00 N ATOM 218 CA ASN A 23 12.025 -3.199 -0.776 1.00 0.00 C ATOM 219 C ASN A 23 12.059 -4.436 -1.653 1.00 0.00 C ATOM 220 O ASN A 23 12.666 -5.442 -1.291 1.00 0.00 O ATOM 221 CB ASN A 23 11.227 -3.468 0.528 1.00 0.00 C ATOM 222 CG ASN A 23 11.627 -2.541 1.669 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.505 -2.864 2.469 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.011 -1.396 1.751 1.00 0.00 N ATOM 0 H ASN A 23 10.557 -1.830 -1.418 1.00 0.00 H new ATOM 0 HA ASN A 23 13.053 -2.977 -0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.162 -3.350 0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.381 -4.502 0.836 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.252 -0.739 2.493 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.287 -1.156 1.073 1.00 0.00 H new ATOM 231 N ALA A 24 11.397 -4.370 -2.783 1.00 0.00 N ATOM 232 CA ALA A 24 11.359 -5.463 -3.732 1.00 0.00 C ATOM 233 C ALA A 24 11.037 -4.926 -5.111 1.00 0.00 C ATOM 234 O ALA A 24 9.851 -4.745 -5.438 1.00 0.00 O ATOM 235 CB ALA A 24 10.345 -6.528 -3.319 1.00 0.00 C ATOM 236 OXT ALA A 24 11.983 -4.676 -5.893 1.00 0.00 O ATOM 0 H ALA A 24 10.864 -3.551 -3.075 1.00 0.00 H new ATOM 0 HA ALA A 24 12.340 -5.938 -3.750 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.343 -7.333 -4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.616 -6.929 -2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.351 -6.083 -3.266 1.00 0.00 H new TER 242 ALA A 24