USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 Set 1.1: A 6 HIS : no HD1:sc= -0.829 X(o=-1.9,f=-2.3) USER MOD Set 1.2: A 14 HIS : no HE2:sc= -0.855 X(o=-1.9,f=-2.3) USER MOD Set 1.3: B 6 HIS :FLIP no HD1:sc= -0.223 F(o=-2.5,f=-1.9) USER MOD Set 1.4: B 14 HIS :FLIP no HD1:sc= -0.031 X(o=-2.2,f=-1.9) USER MOD Single : A 1 ASP N :NH3+ -175:sc= 0.608 (180deg=0.597) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 168:sc=-0.00116 (180deg=-0.117) USER MOD Single : B 1 ASP N :NH3+ -118:sc= 0.118 (180deg=0) USER MOD Single : B 8 SER OG : rot -159:sc= 0.66 USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ -177:sc= -0.0864 (180deg=-0.11) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 30.257 14.362 19.579 1.00 0.00 N ATOM 8 CA ASP A 1 29.789 14.451 20.955 1.00 0.00 C ATOM 9 C ASP A 1 28.465 15.216 21.053 1.00 0.00 C ATOM 10 O ASP A 1 28.250 16.202 20.348 1.00 0.00 O ATOM 11 CB ASP A 1 30.876 15.092 21.842 1.00 0.00 C ATOM 12 CG ASP A 1 30.745 14.765 23.334 1.00 0.00 C ATOM 13 OD1 ASP A 1 30.072 13.760 23.670 1.00 0.00 O ATOM 14 OD2 ASP A 1 31.357 15.500 24.129 1.00 0.00 O ATOM 0 H1 ASP A 1 31.109 13.767 19.540 1.00 0.00 H new ATOM 0 H2 ASP A 1 29.513 13.942 18.986 1.00 0.00 H new ATOM 0 H3 ASP A 1 30.484 15.314 19.227 1.00 0.00 H new ATOM 0 HA ASP A 1 29.597 13.441 21.317 1.00 0.00 H new ATOM 0 HB2 ASP A 1 31.854 14.761 21.494 1.00 0.00 H new ATOM 0 HB3 ASP A 1 30.841 16.174 21.715 1.00 0.00 H new ATOM 19 N ALA A 2 27.606 14.715 21.954 1.00 0.00 N ATOM 20 CA ALA A 2 26.331 15.245 22.442 1.00 0.00 C ATOM 21 C ALA A 2 25.093 14.653 21.747 1.00 0.00 C ATOM 22 O ALA A 2 24.003 14.804 22.299 1.00 0.00 O ATOM 23 CB ALA A 2 26.278 16.777 22.481 1.00 0.00 C ATOM 0 H ALA A 2 27.816 13.826 22.408 1.00 0.00 H new ATOM 0 HA ALA A 2 26.288 14.902 23.476 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.305 17.098 22.852 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.060 17.151 23.142 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.431 17.172 21.477 1.00 0.00 H new ATOM 29 N GLU A 3 25.233 13.972 20.593 1.00 0.00 N ATOM 30 CA GLU A 3 24.106 13.432 19.813 1.00 0.00 C ATOM 31 C GLU A 3 23.291 12.353 20.549 1.00 0.00 C ATOM 32 O GLU A 3 22.173 12.063 20.127 1.00 0.00 O ATOM 33 CB GLU A 3 24.560 12.885 18.449 1.00 0.00 C ATOM 34 CG GLU A 3 25.287 13.906 17.559 1.00 0.00 C ATOM 35 CD GLU A 3 26.781 13.618 17.489 1.00 0.00 C ATOM 36 OE1 GLU A 3 27.469 13.988 18.461 1.00 0.00 O ATOM 37 OE2 GLU A 3 27.208 13.030 16.473 1.00 0.00 O ATOM 0 H GLU A 3 26.142 13.780 20.173 1.00 0.00 H new ATOM 0 HA GLU A 3 23.448 14.288 19.663 1.00 0.00 H new ATOM 0 HB2 GLU A 3 25.220 12.033 18.615 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.687 12.512 17.913 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.863 13.883 16.555 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.127 14.911 17.950 1.00 0.00 H new ATOM 44 N PHE A 4 23.804 11.782 21.650 1.00 0.00 N ATOM 45 CA PHE A 4 23.060 10.867 22.517 1.00 0.00 C ATOM 46 C PHE A 4 21.810 11.526 23.120 1.00 0.00 C ATOM 47 O PHE A 4 20.785 10.864 23.262 1.00 0.00 O ATOM 48 CB PHE A 4 23.983 10.344 23.629 1.00 0.00 C ATOM 49 CG PHE A 4 24.759 11.392 24.409 1.00 0.00 C ATOM 50 CD1 PHE A 4 24.202 11.991 25.556 1.00 0.00 C ATOM 51 CD2 PHE A 4 26.059 11.744 23.999 1.00 0.00 C ATOM 52 CE1 PHE A 4 24.936 12.949 26.278 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.797 12.685 24.732 1.00 0.00 C ATOM 54 CZ PHE A 4 26.235 13.295 25.865 1.00 0.00 C ATOM 0 H PHE A 4 24.760 11.948 21.964 1.00 0.00 H new ATOM 0 HA PHE A 4 22.715 10.033 21.905 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.380 9.771 24.333 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.697 9.651 23.183 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.210 11.714 25.881 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.489 11.289 23.119 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.503 13.418 27.149 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.800 12.941 24.424 1.00 0.00 H new ATOM 0 HZ PHE A 4 26.800 14.030 26.419 1.00 0.00 H new ATOM 64 N GLY A 5 21.894 12.822 23.452 1.00 0.00 N ATOM 65 CA GLY A 5 20.803 13.630 23.983 1.00 0.00 C ATOM 66 C GLY A 5 20.428 14.788 23.058 1.00 0.00 C ATOM 67 O GLY A 5 19.810 15.737 23.537 1.00 0.00 O ATOM 0 H GLY A 5 22.761 13.351 23.352 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.930 12.997 24.140 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.089 14.026 24.957 1.00 0.00 H new ATOM 71 N HIS A 6 20.804 14.733 21.768 1.00 0.00 N ATOM 72 CA HIS A 6 20.601 15.806 20.799 1.00 0.00 C ATOM 73 C HIS A 6 20.119 15.274 19.445 1.00 0.00 C ATOM 74 O HIS A 6 20.610 14.278 18.916 1.00 0.00 O ATOM 75 CB HIS A 6 21.887 16.637 20.656 1.00 0.00 C ATOM 76 CG HIS A 6 21.875 17.614 19.511 1.00 0.00 C ATOM 77 ND1 HIS A 6 21.493 18.955 19.581 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.212 17.306 18.225 1.00 0.00 C ATOM 79 CE1 HIS A 6 21.605 19.412 18.320 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.042 18.451 17.491 1.00 0.00 N ATOM 0 H HIS A 6 21.268 13.918 21.368 1.00 0.00 H new ATOM 0 HA HIS A 6 19.809 16.455 21.174 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.055 17.185 21.583 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.731 15.959 20.529 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.547 16.347 17.857 1.00 0.00 H new ATOM 0 HE1 HIS A 6 21.373 20.422 18.015 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.217 18.555 16.491 1.00 0.00 H new ATOM 88 N ASP A 7 19.165 16.024 18.891 1.00 0.00 N ATOM 89 CA ASP A 7 18.471 15.809 17.634 1.00 0.00 C ATOM 90 C ASP A 7 19.140 16.646 16.533 1.00 0.00 C ATOM 91 O ASP A 7 20.213 16.284 16.052 1.00 0.00 O ATOM 92 CB ASP A 7 16.974 16.123 17.846 1.00 0.00 C ATOM 93 CG ASP A 7 16.683 17.440 18.589 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.927 17.481 19.814 1.00 0.00 O ATOM 95 OD2 ASP A 7 16.201 18.385 17.931 1.00 0.00 O ATOM 0 H ASP A 7 18.834 16.869 19.356 1.00 0.00 H new ATOM 0 HA ASP A 7 18.536 14.773 17.303 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.484 16.157 16.873 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.521 15.302 18.402 1.00 0.00 H new ATOM 100 N SER A 8 18.508 17.759 16.147 1.00 0.00 N ATOM 101 CA SER A 8 18.978 18.729 15.175 1.00 0.00 C ATOM 102 C SER A 8 18.700 20.131 15.721 1.00 0.00 C ATOM 103 O SER A 8 19.652 20.878 15.917 1.00 0.00 O ATOM 104 CB SER A 8 18.311 18.469 13.816 1.00 0.00 C ATOM 105 OG SER A 8 16.905 18.331 13.914 1.00 0.00 O ATOM 0 H SER A 8 17.599 18.015 16.534 1.00 0.00 H new ATOM 0 HA SER A 8 20.052 18.639 15.013 1.00 0.00 H new ATOM 0 HB2 SER A 8 18.545 19.290 13.138 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.731 17.564 13.377 1.00 0.00 H new ATOM 0 HG SER A 8 16.529 18.169 13.023 1.00 0.00 H new ATOM 111 N GLY A 9 17.437 20.459 16.036 1.00 0.00 N ATOM 112 CA GLY A 9 17.064 21.669 16.764 1.00 0.00 C ATOM 113 C GLY A 9 16.596 22.813 15.859 1.00 0.00 C ATOM 114 O GLY A 9 16.990 23.955 16.086 1.00 0.00 O ATOM 0 H GLY A 9 16.638 19.877 15.785 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.269 21.427 17.470 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.918 22.008 17.350 1.00 0.00 H new ATOM 118 N PHE A 10 15.779 22.510 14.838 1.00 0.00 N ATOM 119 CA PHE A 10 15.446 23.431 13.750 1.00 0.00 C ATOM 120 C PHE A 10 14.438 24.543 14.099 1.00 0.00 C ATOM 121 O PHE A 10 14.487 25.597 13.469 1.00 0.00 O ATOM 122 CB PHE A 10 14.956 22.627 12.541 1.00 0.00 C ATOM 123 CG PHE A 10 13.838 21.638 12.820 1.00 0.00 C ATOM 124 CD1 PHE A 10 12.493 22.051 12.828 1.00 0.00 C ATOM 125 CD2 PHE A 10 14.149 20.287 13.055 1.00 0.00 C ATOM 126 CE1 PHE A 10 11.472 21.113 13.059 1.00 0.00 C ATOM 127 CE2 PHE A 10 13.130 19.352 13.299 1.00 0.00 C ATOM 128 CZ PHE A 10 11.788 19.764 13.301 1.00 0.00 C ATOM 0 H PHE A 10 15.325 21.601 14.748 1.00 0.00 H new ATOM 0 HA PHE A 10 16.369 23.966 13.526 1.00 0.00 H new ATOM 0 HB2 PHE A 10 14.616 23.326 11.776 1.00 0.00 H new ATOM 0 HB3 PHE A 10 15.802 22.083 12.122 1.00 0.00 H new ATOM 0 HD1 PHE A 10 12.245 23.088 12.657 1.00 0.00 H new ATOM 0 HD2 PHE A 10 15.180 19.966 13.048 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.440 21.430 13.051 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.378 18.318 13.485 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.001 19.048 13.488 1.00 0.00 H new ATOM 138 N GLU A 11 13.554 24.342 15.084 1.00 0.00 N ATOM 139 CA GLU A 11 12.614 25.353 15.580 1.00 0.00 C ATOM 140 C GLU A 11 12.141 24.915 16.963 1.00 0.00 C ATOM 141 O GLU A 11 12.387 25.622 17.939 1.00 0.00 O ATOM 142 CB GLU A 11 11.440 25.570 14.605 1.00 0.00 C ATOM 143 CG GLU A 11 10.501 26.675 15.114 1.00 0.00 C ATOM 144 CD GLU A 11 9.452 27.064 14.072 1.00 0.00 C ATOM 145 OE1 GLU A 11 9.842 27.727 13.086 1.00 0.00 O ATOM 146 OE2 GLU A 11 8.275 26.700 14.281 1.00 0.00 O ATOM 0 H GLU A 11 13.471 23.449 15.570 1.00 0.00 H new ATOM 0 HA GLU A 11 13.112 26.320 15.654 1.00 0.00 H new ATOM 0 HB2 GLU A 11 11.824 25.839 13.621 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.884 24.640 14.487 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.001 26.336 16.021 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.088 27.553 15.382 1.00 0.00 H new ATOM 153 N VAL A 12 11.589 23.694 17.051 1.00 0.00 N ATOM 154 CA VAL A 12 11.794 22.846 18.220 1.00 0.00 C ATOM 155 C VAL A 12 13.305 22.700 18.399 1.00 0.00 C ATOM 156 O VAL A 12 14.000 22.308 17.464 1.00 0.00 O ATOM 157 CB VAL A 12 11.091 21.480 18.063 1.00 0.00 C ATOM 158 CG1 VAL A 12 11.476 20.699 16.789 1.00 0.00 C ATOM 159 CG2 VAL A 12 11.361 20.619 19.307 1.00 0.00 C ATOM 0 H VAL A 12 11.002 23.280 16.327 1.00 0.00 H new ATOM 0 HA VAL A 12 11.350 23.296 19.108 1.00 0.00 H new ATOM 0 HB VAL A 12 10.028 21.699 17.960 1.00 0.00 H new ATOM 0 HG11 VAL A 12 10.934 19.754 16.764 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.218 21.288 15.909 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.548 20.502 16.793 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.865 19.655 19.197 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.434 20.465 19.417 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.975 21.126 20.191 1.00 0.00 H new ATOM 169 N ARG A 13 13.810 23.058 19.583 1.00 0.00 N ATOM 170 CA ARG A 13 15.246 23.164 19.819 1.00 0.00 C ATOM 171 C ARG A 13 15.817 21.866 20.359 1.00 0.00 C ATOM 172 O ARG A 13 16.882 21.452 19.904 1.00 0.00 O ATOM 173 CB ARG A 13 15.523 24.341 20.759 1.00 0.00 C ATOM 174 CG ARG A 13 15.110 25.677 20.132 1.00 0.00 C ATOM 175 CD ARG A 13 15.782 25.900 18.773 1.00 0.00 C ATOM 176 NE ARG A 13 15.671 27.294 18.356 1.00 0.00 N ATOM 177 CZ ARG A 13 16.048 27.775 17.168 1.00 0.00 C ATOM 178 NH1 ARG A 13 16.584 26.996 16.220 1.00 0.00 N ATOM 179 NH2 ARG A 13 15.877 29.074 16.932 1.00 0.00 N ATOM 0 H ARG A 13 13.237 23.280 20.397 1.00 0.00 H new ATOM 0 HA ARG A 13 15.748 23.352 18.870 1.00 0.00 H new ATOM 0 HB2 ARG A 13 14.982 24.195 21.694 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.584 24.368 21.006 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.027 25.702 20.010 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.374 26.492 20.806 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.833 25.617 18.833 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.320 25.255 18.025 1.00 0.00 H new ATOM 0 HE ARG A 13 15.274 27.954 19.025 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.716 26.000 16.393 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.860 27.399 15.325 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.468 29.673 17.649 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.155 29.470 16.034 1.00 0.00 H new ATOM 193 N HIS A 14 15.083 21.202 21.259 1.00 0.00 N ATOM 194 CA HIS A 14 15.337 19.819 21.611 1.00 0.00 C ATOM 195 C HIS A 14 14.035 19.035 21.538 1.00 0.00 C ATOM 196 O HIS A 14 13.080 19.301 22.269 1.00 0.00 O ATOM 197 CB HIS A 14 16.026 19.690 22.973 1.00 0.00 C ATOM 198 CG HIS A 14 17.518 19.580 22.825 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.258 18.436 22.997 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.364 20.534 22.332 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.512 18.709 22.614 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.631 19.974 22.188 1.00 0.00 N ATOM 0 H HIS A 14 14.297 21.618 21.759 1.00 0.00 H new ATOM 0 HA HIS A 14 16.036 19.393 20.891 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.783 20.556 23.589 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.645 18.811 23.494 1.00 0.00 H new ATOM 0 HD1 HIS A 14 17.916 17.543 23.351 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.095 21.552 22.094 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.325 17.999 22.645 1.00 0.00 H new ATOM 210 N GLN A 15 14.056 18.048 20.640 1.00 0.00 N ATOM 211 CA GLN A 15 13.024 17.050 20.434 1.00 0.00 C ATOM 212 C GLN A 15 13.195 15.924 21.471 1.00 0.00 C ATOM 213 O GLN A 15 14.149 15.932 22.247 1.00 0.00 O ATOM 214 CB GLN A 15 13.107 16.555 18.976 1.00 0.00 C ATOM 215 CG GLN A 15 12.899 17.695 17.958 1.00 0.00 C ATOM 216 CD GLN A 15 13.007 17.258 16.496 1.00 0.00 C ATOM 217 OE1 GLN A 15 12.001 17.007 15.841 1.00 0.00 O ATOM 218 NE2 GLN A 15 14.222 17.186 15.959 1.00 0.00 N ATOM 0 H GLN A 15 14.843 17.924 20.004 1.00 0.00 H new ATOM 0 HA GLN A 15 12.027 17.464 20.582 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.079 16.092 18.806 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.354 15.784 18.813 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.917 18.138 18.121 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.636 18.475 18.148 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.043 17.400 16.525 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.332 16.917 14.981 1.00 0.00 H new ATOM 227 N LYS A 16 12.247 14.975 21.501 1.00 0.00 N ATOM 228 CA LYS A 16 11.995 14.033 22.602 1.00 0.00 C ATOM 229 C LYS A 16 13.085 12.982 22.918 1.00 0.00 C ATOM 230 O LYS A 16 12.838 12.048 23.678 1.00 0.00 O ATOM 231 CB LYS A 16 10.627 13.375 22.355 1.00 0.00 C ATOM 232 CG LYS A 16 10.606 12.488 21.098 1.00 0.00 C ATOM 233 CD LYS A 16 9.256 11.774 20.984 1.00 0.00 C ATOM 234 CE LYS A 16 9.232 10.798 19.808 1.00 0.00 C ATOM 235 NZ LYS A 16 10.151 9.665 20.001 1.00 0.00 N ATOM 0 H LYS A 16 11.605 14.837 20.721 1.00 0.00 H new ATOM 0 HA LYS A 16 12.012 14.635 23.511 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.357 12.773 23.223 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.868 14.152 22.258 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.781 13.096 20.211 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.411 11.755 21.146 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.050 11.235 21.909 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.463 12.512 20.861 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.218 10.421 19.673 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.500 11.328 18.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.956 8.934 19.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.133 9.993 19.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.015 9.266 20.952 1.00 0.00 H new ATOM 259 N ASP B 1 27.811 15.446 14.399 1.00 0.00 N ATOM 260 CA ASP B 1 28.308 16.109 15.609 1.00 0.00 C ATOM 261 C ASP B 1 27.217 17.044 16.179 1.00 0.00 C ATOM 262 O ASP B 1 26.150 17.209 15.579 1.00 0.00 O ATOM 263 CB ASP B 1 29.685 16.769 15.343 1.00 0.00 C ATOM 264 CG ASP B 1 30.472 17.190 16.590 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.155 16.693 17.694 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.402 18.005 16.424 1.00 0.00 O ATOM 0 H1 ASP B 1 27.789 14.417 14.551 1.00 0.00 H new ATOM 0 H2 ASP B 1 26.851 15.785 14.187 1.00 0.00 H new ATOM 0 H3 ASP B 1 28.440 15.664 13.600 1.00 0.00 H new ATOM 0 HA ASP B 1 28.504 15.382 16.398 1.00 0.00 H new ATOM 0 HB2 ASP B 1 30.296 16.073 14.768 1.00 0.00 H new ATOM 0 HB3 ASP B 1 29.531 17.649 14.719 1.00 0.00 H new ATOM 271 N ALA B 2 27.470 17.667 17.338 1.00 0.00 N ATOM 272 CA ALA B 2 26.553 18.623 17.944 1.00 0.00 C ATOM 273 C ALA B 2 27.239 19.594 18.906 1.00 0.00 C ATOM 274 O ALA B 2 26.812 20.744 18.944 1.00 0.00 O ATOM 275 CB ALA B 2 25.426 17.863 18.648 1.00 0.00 C ATOM 0 H ALA B 2 28.322 17.517 17.878 1.00 0.00 H new ATOM 0 HA ALA B 2 26.146 19.240 17.143 1.00 0.00 H new ATOM 0 HB1 ALA B 2 24.737 18.574 19.103 1.00 0.00 H new ATOM 0 HB2 ALA B 2 24.890 17.252 17.922 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.848 17.221 19.421 1.00 0.00 H new ATOM 281 N GLU B 3 28.273 19.168 19.654 1.00 0.00 N ATOM 282 CA GLU B 3 28.886 19.953 20.737 1.00 0.00 C ATOM 283 C GLU B 3 29.665 21.194 20.257 1.00 0.00 C ATOM 284 O GLU B 3 30.044 22.026 21.081 1.00 0.00 O ATOM 285 CB GLU B 3 29.713 19.023 21.646 1.00 0.00 C ATOM 286 CG GLU B 3 30.138 19.702 22.960 1.00 0.00 C ATOM 287 CD GLU B 3 30.500 18.710 24.064 1.00 0.00 C ATOM 288 OE1 GLU B 3 29.558 18.084 24.601 1.00 0.00 O ATOM 289 OE2 GLU B 3 31.703 18.631 24.388 1.00 0.00 O ATOM 0 H GLU B 3 28.711 18.257 19.520 1.00 0.00 H new ATOM 0 HA GLU B 3 28.078 20.382 21.329 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.129 18.132 21.875 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.602 18.692 21.108 1.00 0.00 H new ATOM 0 HG2 GLU B 3 30.994 20.348 22.767 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.328 20.343 23.308 1.00 0.00 H new ATOM 296 N PHE B 4 29.818 21.385 18.936 1.00 0.00 N ATOM 297 CA PHE B 4 30.241 22.654 18.338 1.00 0.00 C ATOM 298 C PHE B 4 29.343 23.841 18.742 1.00 0.00 C ATOM 299 O PHE B 4 29.797 24.983 18.681 1.00 0.00 O ATOM 300 CB PHE B 4 30.290 22.500 16.808 1.00 0.00 C ATOM 301 CG PHE B 4 29.029 21.951 16.155 1.00 0.00 C ATOM 302 CD1 PHE B 4 27.877 22.750 16.028 1.00 0.00 C ATOM 303 CD2 PHE B 4 29.011 20.639 15.648 1.00 0.00 C ATOM 304 CE1 PHE B 4 26.719 22.235 15.422 1.00 0.00 C ATOM 305 CE2 PHE B 4 27.859 20.137 15.021 1.00 0.00 C ATOM 306 CZ PHE B 4 26.706 20.927 14.917 1.00 0.00 C ATOM 0 H PHE B 4 29.648 20.651 18.248 1.00 0.00 H new ATOM 0 HA PHE B 4 31.234 22.887 18.722 1.00 0.00 H new ATOM 0 HB2 PHE B 4 30.508 23.474 16.371 1.00 0.00 H new ATOM 0 HB3 PHE B 4 31.123 21.844 16.555 1.00 0.00 H new ATOM 0 HD1 PHE B 4 27.883 23.764 16.398 1.00 0.00 H new ATOM 0 HD2 PHE B 4 29.887 20.015 15.741 1.00 0.00 H new ATOM 0 HE1 PHE B 4 25.834 22.850 15.345 1.00 0.00 H new ATOM 0 HE2 PHE B 4 27.862 19.136 14.616 1.00 0.00 H new ATOM 0 HZ PHE B 4 25.815 20.532 14.452 1.00 0.00 H new ATOM 316 N GLY B 5 28.092 23.580 19.165 1.00 0.00 N ATOM 317 CA GLY B 5 27.189 24.573 19.733 1.00 0.00 C ATOM 318 C GLY B 5 26.225 24.012 20.785 1.00 0.00 C ATOM 319 O GLY B 5 25.568 24.800 21.462 1.00 0.00 O ATOM 0 H GLY B 5 27.681 22.648 19.116 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.780 25.370 20.185 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.609 25.024 18.928 1.00 0.00 H new ATOM 323 N HIS B 6 26.135 22.681 20.947 1.00 0.00 N ATOM 324 CA HIS B 6 25.332 22.058 21.990 1.00 0.00 C ATOM 325 C HIS B 6 26.043 22.238 23.328 1.00 0.00 C ATOM 326 O HIS B 6 27.025 21.557 23.615 1.00 0.00 O ATOM 327 CB HIS B 6 25.061 20.569 21.698 1.00 0.00 C ATOM 328 CG HIS B 6 24.273 19.878 22.787 1.00 0.00 C ATOM 329 ND1 HIS B 6 24.782 19.420 23.971 1.00 0.00 N flip ATOM 330 CD2 HIS B 6 22.907 19.590 22.738 1.00 0.00 C flip ATOM 331 CE1 HIS B 6 23.742 18.852 24.657 1.00 0.00 C flip ATOM 332 NE2 HIS B 6 22.638 18.967 23.901 1.00 0.00 N flip ATOM 0 H HIS B 6 26.623 22.012 20.351 1.00 0.00 H new ATOM 0 HA HIS B 6 24.357 22.545 22.023 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.518 20.484 20.757 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.012 20.053 21.565 1.00 0.00 H new ATOM 0 HD2 HIS B 6 22.216 19.818 21.940 1.00 0.00 H new ATOM 0 HE1 HIS B 6 23.799 18.393 25.633 1.00 0.00 H new ATOM 0 HE2 HIS B 6 21.716 18.627 24.173 1.00 0.00 H new ATOM 340 N ASP B 7 25.474 23.113 24.158 1.00 0.00 N ATOM 341 CA ASP B 7 25.583 23.031 25.607 1.00 0.00 C ATOM 342 C ASP B 7 24.389 22.218 26.130 1.00 0.00 C ATOM 343 O ASP B 7 24.562 21.313 26.942 1.00 0.00 O ATOM 344 CB ASP B 7 25.622 24.452 26.206 1.00 0.00 C ATOM 345 CG ASP B 7 24.292 25.209 26.101 1.00 0.00 C ATOM 346 OD1 ASP B 7 23.855 25.458 24.957 1.00 0.00 O ATOM 347 OD2 ASP B 7 23.703 25.484 27.171 1.00 0.00 O ATOM 0 H ASP B 7 24.919 23.906 23.835 1.00 0.00 H new ATOM 0 HA ASP B 7 26.505 22.531 25.905 1.00 0.00 H new ATOM 0 HB2 ASP B 7 25.909 24.385 27.256 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.397 25.028 25.700 1.00 0.00 H new ATOM 352 N SER B 8 23.186 22.548 25.629 1.00 0.00 N ATOM 353 CA SER B 8 21.903 21.942 25.931 1.00 0.00 C ATOM 354 C SER B 8 20.931 22.280 24.788 1.00 0.00 C ATOM 355 O SER B 8 21.253 21.981 23.633 1.00 0.00 O ATOM 356 CB SER B 8 21.458 22.398 27.326 1.00 0.00 C ATOM 357 OG SER B 8 20.295 21.705 27.716 1.00 0.00 O ATOM 0 H SER B 8 23.092 23.305 24.952 1.00 0.00 H new ATOM 0 HA SER B 8 21.947 20.854 25.980 1.00 0.00 H new ATOM 0 HB2 SER B 8 22.256 22.219 28.047 1.00 0.00 H new ATOM 0 HB3 SER B 8 21.267 23.471 27.322 1.00 0.00 H new ATOM 0 HG SER B 8 19.837 22.206 28.423 1.00 0.00 H new ATOM 363 N GLY B 9 19.787 22.909 25.081 1.00 0.00 N ATOM 364 CA GLY B 9 18.829 23.431 24.111 1.00 0.00 C ATOM 365 C GLY B 9 17.358 23.136 24.448 1.00 0.00 C ATOM 366 O GLY B 9 16.534 23.115 23.537 1.00 0.00 O ATOM 0 H GLY B 9 19.495 23.073 26.044 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.962 24.510 24.032 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.056 23.010 23.132 1.00 0.00 H new ATOM 370 N PHE B 10 17.020 22.883 25.723 1.00 0.00 N ATOM 371 CA PHE B 10 15.710 22.373 26.151 1.00 0.00 C ATOM 372 C PHE B 10 14.552 23.393 26.175 1.00 0.00 C ATOM 373 O PHE B 10 13.408 22.972 26.342 1.00 0.00 O ATOM 374 CB PHE B 10 15.864 21.662 27.508 1.00 0.00 C ATOM 375 CG PHE B 10 16.613 22.414 28.601 1.00 0.00 C ATOM 376 CD1 PHE B 10 16.307 23.751 28.921 1.00 0.00 C ATOM 377 CD2 PHE B 10 17.626 21.755 29.321 1.00 0.00 C ATOM 378 CE1 PHE B 10 17.044 24.438 29.896 1.00 0.00 C ATOM 379 CE2 PHE B 10 18.345 22.432 30.321 1.00 0.00 C ATOM 380 CZ PHE B 10 18.069 23.782 30.594 1.00 0.00 C ATOM 0 H PHE B 10 17.664 23.031 26.500 1.00 0.00 H new ATOM 0 HA PHE B 10 15.401 21.673 25.375 1.00 0.00 H new ATOM 0 HB2 PHE B 10 14.868 21.425 27.881 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.375 20.714 27.338 1.00 0.00 H new ATOM 0 HD1 PHE B 10 15.497 24.252 28.411 1.00 0.00 H new ATOM 0 HD2 PHE B 10 17.853 20.722 29.104 1.00 0.00 H new ATOM 0 HE1 PHE B 10 16.822 25.473 30.110 1.00 0.00 H new ATOM 0 HE2 PHE B 10 19.110 21.914 30.880 1.00 0.00 H new ATOM 0 HZ PHE B 10 18.644 24.313 31.338 1.00 0.00 H new ATOM 390 N GLU B 11 14.819 24.695 25.992 1.00 0.00 N ATOM 391 CA GLU B 11 13.845 25.789 26.069 1.00 0.00 C ATOM 392 C GLU B 11 14.546 27.035 25.535 1.00 0.00 C ATOM 393 O GLU B 11 14.328 27.392 24.378 1.00 0.00 O ATOM 394 CB GLU B 11 13.310 25.962 27.505 1.00 0.00 C ATOM 395 CG GLU B 11 12.303 27.113 27.643 1.00 0.00 C ATOM 396 CD GLU B 11 11.808 27.218 29.085 1.00 0.00 C ATOM 397 OE1 GLU B 11 10.802 26.545 29.398 1.00 0.00 O ATOM 398 OE2 GLU B 11 12.456 27.961 29.854 1.00 0.00 O ATOM 0 H GLU B 11 15.760 25.026 25.777 1.00 0.00 H new ATOM 0 HA GLU B 11 12.961 25.581 25.467 1.00 0.00 H new ATOM 0 HB2 GLU B 11 12.836 25.033 27.823 1.00 0.00 H new ATOM 0 HB3 GLU B 11 14.148 26.139 28.179 1.00 0.00 H new ATOM 0 HG2 GLU B 11 12.770 28.051 27.343 1.00 0.00 H new ATOM 0 HG3 GLU B 11 11.459 26.948 26.973 1.00 0.00 H new ATOM 405 N VAL B 12 15.476 27.605 26.319 1.00 0.00 N ATOM 406 CA VAL B 12 16.623 28.317 25.761 1.00 0.00 C ATOM 407 C VAL B 12 17.308 27.361 24.779 1.00 0.00 C ATOM 408 O VAL B 12 17.551 26.202 25.124 1.00 0.00 O ATOM 409 CB VAL B 12 17.577 28.816 26.875 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.169 27.699 27.759 1.00 0.00 C ATOM 411 CG2 VAL B 12 18.726 29.642 26.272 1.00 0.00 C ATOM 0 H VAL B 12 15.451 27.583 27.338 1.00 0.00 H new ATOM 0 HA VAL B 12 16.306 29.218 25.236 1.00 0.00 H new ATOM 0 HB VAL B 12 16.955 29.431 27.525 1.00 0.00 H new ATOM 0 HG11 VAL B 12 18.824 28.139 28.511 1.00 0.00 H new ATOM 0 HG12 VAL B 12 17.361 27.159 28.253 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.741 27.009 27.139 1.00 0.00 H new ATOM 0 HG21 VAL B 12 19.386 29.984 27.069 1.00 0.00 H new ATOM 0 HG22 VAL B 12 19.291 29.024 25.574 1.00 0.00 H new ATOM 0 HG23 VAL B 12 18.317 30.504 25.745 1.00 0.00 H new ATOM 421 N ARG B 13 17.587 27.836 23.559 1.00 0.00 N ATOM 422 CA ARG B 13 18.216 27.028 22.515 1.00 0.00 C ATOM 423 C ARG B 13 19.707 26.799 22.812 1.00 0.00 C ATOM 424 O ARG B 13 20.170 27.053 23.925 1.00 0.00 O ATOM 425 CB ARG B 13 17.921 27.633 21.126 1.00 0.00 C ATOM 426 CG ARG B 13 18.805 28.770 20.598 1.00 0.00 C ATOM 427 CD ARG B 13 18.899 29.977 21.536 1.00 0.00 C ATOM 428 NE ARG B 13 19.657 31.077 20.922 1.00 0.00 N ATOM 429 CZ ARG B 13 19.243 31.848 19.902 1.00 0.00 C ATOM 430 NH1 ARG B 13 18.025 31.724 19.361 1.00 0.00 N ATOM 431 NH2 ARG B 13 20.073 32.772 19.411 1.00 0.00 N ATOM 0 H ARG B 13 17.382 28.793 23.271 1.00 0.00 H new ATOM 0 HA ARG B 13 17.779 26.030 22.506 1.00 0.00 H new ATOM 0 HB2 ARG B 13 17.963 26.821 20.400 1.00 0.00 H new ATOM 0 HB3 ARG B 13 16.893 27.996 21.139 1.00 0.00 H new ATOM 0 HG2 ARG B 13 19.808 28.383 20.420 1.00 0.00 H new ATOM 0 HG3 ARG B 13 18.416 29.101 19.635 1.00 0.00 H new ATOM 0 HD2 ARG B 13 17.896 30.321 21.790 1.00 0.00 H new ATOM 0 HD3 ARG B 13 19.379 29.679 22.468 1.00 0.00 H new ATOM 0 HE ARG B 13 20.582 31.273 21.305 1.00 0.00 H new ATOM 0 HH11 ARG B 13 17.375 31.026 19.722 1.00 0.00 H new ATOM 0 HH12 ARG B 13 17.747 32.328 18.587 1.00 0.00 H new ATOM 0 HH21 ARG B 13 21.005 32.884 19.810 1.00 0.00 H new ATOM 0 HH22 ARG B 13 19.775 33.366 18.637 1.00 0.00 H new ATOM 445 N HIS B 14 20.466 26.324 21.818 1.00 0.00 N ATOM 446 CA HIS B 14 21.922 26.288 21.884 1.00 0.00 C ATOM 447 C HIS B 14 22.464 27.688 22.201 1.00 0.00 C ATOM 448 O HIS B 14 22.233 28.647 21.461 1.00 0.00 O ATOM 449 CB HIS B 14 22.491 25.775 20.558 1.00 0.00 C ATOM 450 CG HIS B 14 22.399 24.283 20.347 1.00 0.00 C ATOM 451 ND1 HIS B 14 21.560 23.394 20.966 1.00 0.00 N flip ATOM 452 CD2 HIS B 14 23.174 23.558 19.474 1.00 0.00 C flip ATOM 453 CE1 HIS B 14 21.843 22.110 20.492 1.00 0.00 C flip ATOM 454 NE2 HIS B 14 22.819 22.270 19.582 1.00 0.00 N flip ATOM 0 H HIS B 14 20.083 25.955 20.948 1.00 0.00 H new ATOM 0 HA HIS B 14 22.231 25.609 22.679 1.00 0.00 H new ATOM 0 HB2 HIS B 14 21.969 26.273 19.741 1.00 0.00 H new ATOM 0 HB3 HIS B 14 23.538 26.070 20.493 1.00 0.00 H new ATOM 0 HD2 HIS B 14 23.934 23.955 18.818 1.00 0.00 H new ATOM 0 HE1 HIS B 14 21.376 21.184 20.794 1.00 0.00 H new ATOM 0 HE2 HIS B 14 23.235 21.510 19.044 1.00 0.00 H new ATOM 462 N GLN B 15 23.177 27.777 23.326 1.00 0.00 N ATOM 463 CA GLN B 15 23.849 28.976 23.805 1.00 0.00 C ATOM 464 C GLN B 15 25.281 29.051 23.261 1.00 0.00 C ATOM 465 O GLN B 15 25.814 30.156 23.178 1.00 0.00 O ATOM 466 CB GLN B 15 23.832 28.982 25.344 1.00 0.00 C ATOM 467 CG GLN B 15 22.422 29.255 25.889 1.00 0.00 C ATOM 468 CD GLN B 15 22.322 29.007 27.394 1.00 0.00 C ATOM 469 OE1 GLN B 15 22.688 29.853 28.203 1.00 0.00 O ATOM 470 NE2 GLN B 15 21.817 27.838 27.785 1.00 0.00 N ATOM 0 H GLN B 15 23.304 26.980 23.950 1.00 0.00 H new ATOM 0 HA GLN B 15 23.321 29.858 23.443 1.00 0.00 H new ATOM 0 HB2 GLN B 15 24.188 28.022 25.717 1.00 0.00 H new ATOM 0 HB3 GLN B 15 24.520 29.742 25.714 1.00 0.00 H new ATOM 0 HG2 GLN B 15 22.146 30.287 25.674 1.00 0.00 H new ATOM 0 HG3 GLN B 15 21.705 28.619 25.370 1.00 0.00 H new ATOM 0 HE21 GLN B 15 21.520 27.153 27.090 1.00 0.00 H new ATOM 0 HE22 GLN B 15 21.727 27.628 28.779 1.00 0.00 H new ATOM 479 N LYS B 16 25.861 27.907 22.842 1.00 0.00 N ATOM 480 CA LYS B 16 27.108 27.785 22.080 1.00 0.00 C ATOM 481 C LYS B 16 28.288 28.592 22.655 1.00 0.00 C ATOM 482 O LYS B 16 29.117 29.119 21.917 1.00 0.00 O ATOM 483 CB LYS B 16 26.849 27.981 20.570 1.00 0.00 C ATOM 484 CG LYS B 16 26.281 29.350 20.158 1.00 0.00 C ATOM 485 CD LYS B 16 26.026 29.468 18.648 1.00 0.00 C ATOM 486 CE LYS B 16 25.141 28.369 18.058 1.00 0.00 C ATOM 487 NZ LYS B 16 23.889 28.193 18.812 1.00 0.00 N ATOM 0 H LYS B 16 25.444 26.997 23.040 1.00 0.00 H new ATOM 0 HA LYS B 16 27.460 26.760 22.198 1.00 0.00 H new ATOM 0 HB2 LYS B 16 27.786 27.823 20.037 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.158 27.207 20.236 1.00 0.00 H new ATOM 0 HG2 LYS B 16 25.347 29.525 20.693 1.00 0.00 H new ATOM 0 HG3 LYS B 16 26.975 30.132 20.465 1.00 0.00 H new ATOM 0 HD2 LYS B 16 25.564 30.434 18.447 1.00 0.00 H new ATOM 0 HD3 LYS B 16 26.985 29.459 18.130 1.00 0.00 H new ATOM 0 HE2 LYS B 16 24.907 28.612 17.022 1.00 0.00 H new ATOM 0 HE3 LYS B 16 25.692 27.428 18.048 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 23.347 27.404 18.405 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 24.109 27.985 19.807 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 23.325 29.065 18.757 1.00 0.00 H new