USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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 1 THR N :NH3+ -165:sc= -0.0236 (180deg=-0.364) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.253 X(o=-0.25,f=-0.42) USER MOD Single : A 8 CYS SG : rot 38:sc= 0.106 USER MOD Single : A 11 SER OG : rot -79:sc= 0.357 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.99 K(o=-3,f=-8.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00979 X(o=-0.0098,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.474 27.369 9.232 1.00 0.00 N ATOM 2 CA THR A 1 -1.185 26.049 9.767 1.00 0.00 C ATOM 3 C THR A 1 -2.271 25.055 9.351 1.00 0.00 C ATOM 4 O THR A 1 -1.993 23.873 9.155 1.00 0.00 O ATOM 5 CB THR A 1 -1.029 26.178 11.284 1.00 0.00 C ATOM 6 OG1 THR A 1 0.236 26.813 11.450 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.857 24.822 11.972 1.00 0.00 C ATOM 0 H1 THR A 1 -0.624 27.965 9.299 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.760 27.285 8.236 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.245 27.804 9.778 1.00 0.00 H new ATOM 0 HA THR A 1 -0.254 25.653 9.362 1.00 0.00 H new ATOM 0 HB THR A 1 -1.900 26.687 11.696 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.417 26.937 12.405 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.751 24.970 13.047 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.731 24.201 11.776 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.033 24.327 11.584 1.00 0.00 H new ATOM 15 N SER A 2 -3.485 25.572 9.227 1.00 0.00 N ATOM 16 CA SER A 2 -4.614 24.744 8.837 1.00 0.00 C ATOM 17 C SER A 2 -4.500 24.367 7.359 1.00 0.00 C ATOM 18 O SER A 2 -5.225 23.496 6.879 1.00 0.00 O ATOM 19 CB SER A 2 -5.940 25.461 9.101 1.00 0.00 C ATOM 20 OG SER A 2 -6.466 25.152 10.389 1.00 0.00 O ATOM 0 H SER A 2 -3.711 26.553 9.390 1.00 0.00 H new ATOM 0 HA SER A 2 -4.597 23.836 9.440 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.793 26.538 9.018 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.664 25.178 8.336 1.00 0.00 H new ATOM 0 HG SER A 2 -7.311 25.630 10.520 1.00 0.00 H new ATOM 26 N SER A 3 -3.585 25.041 6.678 1.00 0.00 N ATOM 27 CA SER A 3 -3.367 24.787 5.264 1.00 0.00 C ATOM 28 C SER A 3 -2.234 23.775 5.082 1.00 0.00 C ATOM 29 O SER A 3 -1.366 23.957 4.230 1.00 0.00 O ATOM 30 CB SER A 3 -3.047 26.082 4.514 1.00 0.00 C ATOM 31 OG SER A 3 -4.224 26.722 4.027 1.00 0.00 O ATOM 0 H SER A 3 -2.986 25.763 7.079 1.00 0.00 H new ATOM 0 HA SER A 3 -4.285 24.374 4.846 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.512 26.762 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.382 25.862 3.679 1.00 0.00 H new ATOM 0 HG SER A 3 -3.978 27.545 3.556 1.00 0.00 H new ATOM 37 N ILE A 4 -2.280 22.731 5.896 1.00 0.00 N ATOM 38 CA ILE A 4 -1.268 21.690 5.836 1.00 0.00 C ATOM 39 C ILE A 4 -1.901 20.347 6.207 1.00 0.00 C ATOM 40 O ILE A 4 -1.891 19.411 5.410 1.00 0.00 O ATOM 41 CB ILE A 4 -0.064 22.062 6.703 1.00 0.00 C ATOM 42 CG1 ILE A 4 0.707 23.236 6.096 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.835 20.848 6.944 1.00 0.00 C ATOM 44 CD1 ILE A 4 1.357 22.837 4.770 1.00 0.00 C ATOM 0 H ILE A 4 -3.002 22.583 6.601 1.00 0.00 H new ATOM 0 HA ILE A 4 -0.883 21.592 4.821 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.432 22.387 7.676 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.031 24.076 5.936 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.473 23.573 6.794 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.683 21.140 7.563 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.266 20.069 7.452 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.197 20.468 5.989 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.899 23.689 4.359 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.050 22.013 4.938 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.586 22.524 4.066 1.00 0.00 H new ATOM 56 N VAL A 5 -2.438 20.297 7.418 1.00 0.00 N ATOM 57 CA VAL A 5 -3.074 19.084 7.904 1.00 0.00 C ATOM 58 C VAL A 5 -4.080 18.589 6.863 1.00 0.00 C ATOM 59 O VAL A 5 -4.091 17.408 6.518 1.00 0.00 O ATOM 60 CB VAL A 5 -3.707 19.339 9.274 1.00 0.00 C ATOM 61 CG1 VAL A 5 -4.505 18.121 9.744 1.00 0.00 C ATOM 62 CG2 VAL A 5 -2.646 19.730 10.304 1.00 0.00 C ATOM 0 H VAL A 5 -2.446 21.076 8.076 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.336 18.294 8.044 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.399 20.175 9.173 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.944 18.328 10.720 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.298 17.907 9.027 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.842 17.259 9.820 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.122 19.906 11.268 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.918 18.924 10.400 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.140 20.639 9.978 1.00 0.00 H new ATOM 72 N HIS A 6 -4.902 19.516 6.393 1.00 0.00 N ATOM 73 CA HIS A 6 -5.909 19.189 5.398 1.00 0.00 C ATOM 74 C HIS A 6 -5.275 18.363 4.277 1.00 0.00 C ATOM 75 O HIS A 6 -5.743 17.269 3.966 1.00 0.00 O ATOM 76 CB HIS A 6 -6.598 20.455 4.885 1.00 0.00 C ATOM 77 CG HIS A 6 -8.013 20.233 4.406 1.00 0.00 C ATOM 78 ND1 HIS A 6 -8.903 19.397 5.057 1.00 0.00 N ATOM 79 CD2 HIS A 6 -8.681 20.747 3.334 1.00 0.00 C ATOM 80 CE1 HIS A 6 -10.052 19.414 4.397 1.00 0.00 C ATOM 81 NE2 HIS A 6 -9.912 20.251 3.329 1.00 0.00 N ATOM 0 H HIS A 6 -4.891 20.494 6.683 1.00 0.00 H new ATOM 0 HA HIS A 6 -6.690 18.580 5.853 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -6.607 21.199 5.681 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -6.009 20.871 4.067 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.277 21.440 2.611 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -10.943 18.862 4.659 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -10.634 20.461 2.640 1.00 0.00 H new ATOM 90 N LEU A 7 -4.219 18.919 3.702 1.00 0.00 N ATOM 91 CA LEU A 7 -3.515 18.248 2.622 1.00 0.00 C ATOM 92 C LEU A 7 -2.465 17.305 3.212 1.00 0.00 C ATOM 93 O LEU A 7 -1.300 17.343 2.819 1.00 0.00 O ATOM 94 CB LEU A 7 -2.941 19.271 1.640 1.00 0.00 C ATOM 95 CG LEU A 7 -1.720 20.055 2.125 1.00 0.00 C ATOM 96 CD1 LEU A 7 -0.567 19.949 1.126 1.00 0.00 C ATOM 97 CD2 LEU A 7 -2.087 21.510 2.425 1.00 0.00 C ATOM 0 H LEU A 7 -3.834 19.827 3.963 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.204 17.635 2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.672 18.751 0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.727 19.982 1.386 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.377 19.610 3.059 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.288 20.515 1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.285 18.903 1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.881 20.353 0.164 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.202 22.045 2.768 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.469 21.983 1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.852 21.540 3.201 1.00 0.00 H new ATOM 109 N CYS A 8 -2.914 16.480 4.146 1.00 0.00 N ATOM 110 CA CYS A 8 -2.028 15.528 4.794 1.00 0.00 C ATOM 111 C CYS A 8 -2.860 14.326 5.244 1.00 0.00 C ATOM 112 O CYS A 8 -2.716 13.230 4.705 1.00 0.00 O ATOM 113 CB CYS A 8 -1.269 16.166 5.960 1.00 0.00 C ATOM 114 SG CYS A 8 0.428 16.605 5.436 1.00 0.00 S ATOM 0 H CYS A 8 -3.881 16.451 4.470 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.267 15.197 4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.795 17.057 6.303 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.231 15.475 6.802 1.00 0.00 H new ATOM 0 HG CYS A 8 0.405 17.037 4.210 1.00 0.00 H new ATOM 120 N ALA A 9 -3.713 14.572 6.228 1.00 0.00 N ATOM 121 CA ALA A 9 -4.568 13.523 6.757 1.00 0.00 C ATOM 122 C ALA A 9 -5.134 12.700 5.598 1.00 0.00 C ATOM 123 O ALA A 9 -5.230 11.477 5.689 1.00 0.00 O ATOM 124 CB ALA A 9 -5.667 14.146 7.620 1.00 0.00 C ATOM 0 H ALA A 9 -3.830 15.482 6.673 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.997 12.847 7.394 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.308 13.359 8.017 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.214 14.695 8.445 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.263 14.828 7.014 1.00 0.00 H new ATOM 130 N ILE A 10 -5.493 13.403 4.534 1.00 0.00 N ATOM 131 CA ILE A 10 -6.047 12.752 3.359 1.00 0.00 C ATOM 132 C ILE A 10 -5.067 11.688 2.862 1.00 0.00 C ATOM 133 O ILE A 10 -5.456 10.546 2.619 1.00 0.00 O ATOM 134 CB ILE A 10 -6.418 13.790 2.297 1.00 0.00 C ATOM 135 CG1 ILE A 10 -7.444 14.787 2.840 1.00 0.00 C ATOM 136 CG2 ILE A 10 -6.901 13.112 1.013 1.00 0.00 C ATOM 137 CD1 ILE A 10 -7.568 16.002 1.919 1.00 0.00 C ATOM 0 H ILE A 10 -5.411 14.417 4.461 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.976 12.239 3.609 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.521 14.356 2.044 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.414 14.299 2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.149 15.111 3.838 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.158 13.872 0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.109 12.475 0.618 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.780 12.505 1.230 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.303 16.695 2.328 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.602 16.501 1.843 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.887 15.677 0.929 1.00 0.00 H new ATOM 149 N SER A 11 -3.815 12.099 2.725 1.00 0.00 N ATOM 150 CA SER A 11 -2.777 11.194 2.262 1.00 0.00 C ATOM 151 C SER A 11 -2.055 10.569 3.457 1.00 0.00 C ATOM 152 O SER A 11 -0.860 10.285 3.386 1.00 0.00 O ATOM 153 CB SER A 11 -1.777 11.920 1.358 1.00 0.00 C ATOM 154 OG SER A 11 -2.027 11.671 -0.022 1.00 0.00 O ATOM 0 H SER A 11 -3.496 13.047 2.927 1.00 0.00 H new ATOM 0 HA SER A 11 -3.248 10.404 1.677 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.828 12.992 1.548 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.765 11.600 1.607 1.00 0.00 H new ATOM 0 HG SER A 11 -1.663 10.795 -0.267 1.00 0.00 H new ATOM 160 N LEU A 12 -2.811 10.373 4.528 1.00 0.00 N ATOM 161 CA LEU A 12 -2.258 9.787 5.737 1.00 0.00 C ATOM 162 C LEU A 12 -2.839 8.385 5.930 1.00 0.00 C ATOM 163 O LEU A 12 -2.097 7.409 6.026 1.00 0.00 O ATOM 164 CB LEU A 12 -2.481 10.716 6.932 1.00 0.00 C ATOM 165 CG LEU A 12 -1.505 10.551 8.100 1.00 0.00 C ATOM 166 CD1 LEU A 12 -1.387 9.083 8.513 1.00 0.00 C ATOM 167 CD2 LEU A 12 -0.144 11.164 7.767 1.00 0.00 C ATOM 0 H LEU A 12 -3.802 10.610 4.583 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.177 9.675 5.647 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.426 11.747 6.581 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.493 10.560 7.305 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.902 11.095 8.957 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.688 8.994 9.344 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.365 8.712 8.820 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.024 8.496 7.669 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.531 11.033 8.613 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.273 10.669 6.890 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.265 12.227 7.560 1.00 0.00 H new ATOM 179 N ILE A 13 -4.162 8.330 5.982 1.00 0.00 N ATOM 180 CA ILE A 13 -4.851 7.063 6.163 1.00 0.00 C ATOM 181 C ILE A 13 -4.466 6.112 5.028 1.00 0.00 C ATOM 182 O ILE A 13 -3.735 5.147 5.244 1.00 0.00 O ATOM 183 CB ILE A 13 -6.359 7.288 6.292 1.00 0.00 C ATOM 184 CG1 ILE A 13 -6.678 8.194 7.483 1.00 0.00 C ATOM 185 CG2 ILE A 13 -7.107 5.955 6.369 1.00 0.00 C ATOM 186 CD1 ILE A 13 -7.347 9.490 7.022 1.00 0.00 C ATOM 0 H ILE A 13 -4.775 9.142 5.902 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.541 6.590 7.095 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.706 7.801 5.395 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.334 7.669 8.178 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.761 8.426 8.024 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.177 6.143 6.460 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.916 5.378 5.464 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.762 5.394 7.237 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.563 10.116 7.888 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.679 10.024 6.346 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.276 9.255 6.503 1.00 0.00 H new ATOM 198 N ARG A 14 -4.976 6.417 3.844 1.00 0.00 N ATOM 199 CA ARG A 14 -4.695 5.601 2.675 1.00 0.00 C ATOM 200 C ARG A 14 -3.239 5.131 2.694 1.00 0.00 C ATOM 201 O ARG A 14 -2.922 4.061 2.177 1.00 0.00 O ATOM 202 CB ARG A 14 -4.956 6.380 1.384 1.00 0.00 C ATOM 203 CG ARG A 14 -6.448 6.395 1.045 1.00 0.00 C ATOM 204 CD ARG A 14 -6.886 5.061 0.438 1.00 0.00 C ATOM 205 NE ARG A 14 -8.081 5.259 -0.412 1.00 0.00 N ATOM 206 CZ ARG A 14 -8.040 5.722 -1.669 1.00 0.00 C ATOM 207 NH1 ARG A 14 -6.865 6.038 -2.229 1.00 0.00 N ATOM 208 NH2 ARG A 14 -9.176 5.871 -2.365 1.00 0.00 N ATOM 0 H ARG A 14 -5.582 7.218 3.669 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.360 4.738 2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.594 7.402 1.492 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.398 5.929 0.564 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.027 6.596 1.946 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.657 7.203 0.345 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.075 4.638 -0.154 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.108 4.347 1.231 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.993 5.029 -0.017 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.001 5.926 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.834 6.390 -3.186 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.071 5.632 -1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.145 6.223 -3.322 1.00 0.00 H new ATOM 222 N TYR A 15 -2.392 5.955 3.294 1.00 0.00 N ATOM 223 CA TYR A 15 -0.978 5.637 3.387 1.00 0.00 C ATOM 224 C TYR A 15 -0.672 4.867 4.673 1.00 0.00 C ATOM 225 O TYR A 15 0.302 5.166 5.363 1.00 0.00 O ATOM 226 CB TYR A 15 -0.245 6.980 3.423 1.00 0.00 C ATOM 227 CG TYR A 15 0.062 7.559 2.041 1.00 0.00 C ATOM 228 CD1 TYR A 15 -0.959 8.069 1.264 1.00 0.00 C ATOM 229 CD2 TYR A 15 1.359 7.573 1.571 1.00 0.00 C ATOM 230 CE1 TYR A 15 -0.670 8.614 -0.037 1.00 0.00 C ATOM 231 CE2 TYR A 15 1.648 8.119 0.270 1.00 0.00 C ATOM 232 CZ TYR A 15 0.619 8.612 -0.469 1.00 0.00 C ATOM 233 OH TYR A 15 0.892 9.128 -1.698 1.00 0.00 O ATOM 0 H TYR A 15 -2.659 6.842 3.720 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.669 5.015 2.547 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.849 7.697 3.980 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.690 6.857 3.970 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.974 8.059 1.632 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.158 7.174 2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.459 9.015 -0.656 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.659 8.136 -0.110 1.00 0.00 H new ATOM 0 HH TYR A 15 1.854 9.062 -1.874 1.00 0.00 H new ATOM 243 N TRP A 16 -1.521 3.891 4.956 1.00 0.00 N ATOM 244 CA TRP A 16 -1.354 3.076 6.148 1.00 0.00 C ATOM 245 C TRP A 16 -1.407 1.606 5.726 1.00 0.00 C ATOM 246 O TRP A 16 -1.748 1.295 4.586 1.00 0.00 O ATOM 247 CB TRP A 16 -2.399 3.432 7.207 1.00 0.00 C ATOM 248 CG TRP A 16 -2.544 2.386 8.314 1.00 0.00 C ATOM 249 CD1 TRP A 16 -3.423 1.378 8.387 1.00 0.00 C ATOM 250 CD2 TRP A 16 -1.746 2.287 9.513 1.00 0.00 C ATOM 251 NE1 TRP A 16 -3.251 0.638 9.539 1.00 0.00 N ATOM 252 CE2 TRP A 16 -2.199 1.209 10.246 1.00 0.00 C ATOM 253 CE3 TRP A 16 -0.677 3.081 9.963 1.00 0.00 C ATOM 254 CZ2 TRP A 16 -1.641 0.827 11.472 1.00 0.00 C ATOM 255 CZ3 TRP A 16 -0.131 2.687 11.190 1.00 0.00 C ATOM 256 CH2 TRP A 16 -0.575 1.604 11.940 1.00 0.00 C ATOM 0 H TRP A 16 -2.327 3.646 4.381 1.00 0.00 H new ATOM 0 HA TRP A 16 -0.389 3.270 6.616 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.134 4.388 7.657 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -3.365 3.566 6.719 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.173 1.170 7.638 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.795 -0.178 9.820 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -0.306 3.929 9.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -2.013 -0.022 12.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.693 3.265 11.582 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.100 1.363 12.879 1.00 0.00 H new ATOM 267 N SER A 17 -1.065 0.740 6.669 1.00 0.00 N ATOM 268 CA SER A 17 -1.069 -0.689 6.410 1.00 0.00 C ATOM 269 C SER A 17 -0.198 -1.003 5.192 1.00 0.00 C ATOM 270 O SER A 17 -0.520 -1.893 4.406 1.00 0.00 O ATOM 271 CB SER A 17 -2.493 -1.205 6.190 1.00 0.00 C ATOM 272 OG SER A 17 -2.665 -2.528 6.691 1.00 0.00 O ATOM 0 H SER A 17 -0.783 1.001 7.614 1.00 0.00 H new ATOM 0 HA SER A 17 -0.658 -1.195 7.283 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.201 -0.537 6.681 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.724 -1.188 5.125 1.00 0.00 H new ATOM 0 HG SER A 17 -3.587 -2.820 6.533 1.00 0.00 H new ATOM 278 N ILE A 18 0.890 -0.255 5.074 1.00 0.00 N ATOM 279 CA ILE A 18 1.810 -0.443 3.965 1.00 0.00 C ATOM 280 C ILE A 18 3.225 -0.073 4.415 1.00 0.00 C ATOM 281 O ILE A 18 4.174 -0.813 4.162 1.00 0.00 O ATOM 282 CB ILE A 18 1.333 0.333 2.736 1.00 0.00 C ATOM 283 CG1 ILE A 18 0.248 -0.442 1.986 1.00 0.00 C ATOM 284 CG2 ILE A 18 2.508 0.698 1.827 1.00 0.00 C ATOM 285 CD1 ILE A 18 -0.183 0.302 0.720 1.00 0.00 C ATOM 0 H ILE A 18 1.155 0.482 5.728 1.00 0.00 H new ATOM 0 HA ILE A 18 1.834 -1.490 3.662 1.00 0.00 H new ATOM 0 HB ILE A 18 0.886 1.268 3.075 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.620 -1.432 1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.614 -0.589 2.637 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.141 1.249 0.961 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.215 1.318 2.378 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.006 -0.212 1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.955 -0.271 0.206 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.577 1.282 0.990 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.676 0.426 0.061 1.00 0.00 H new ATOM 297 N THR A 19 3.322 1.073 5.073 1.00 0.00 N ATOM 298 CA THR A 19 4.605 1.551 5.560 1.00 0.00 C ATOM 299 C THR A 19 5.361 0.422 6.264 1.00 0.00 C ATOM 300 O THR A 19 6.582 0.322 6.148 1.00 0.00 O ATOM 301 CB THR A 19 4.349 2.763 6.457 1.00 0.00 C ATOM 302 OG1 THR A 19 5.612 3.419 6.523 1.00 0.00 O ATOM 303 CG2 THR A 19 4.058 2.368 7.907 1.00 0.00 C ATOM 0 H THR A 19 2.533 1.685 5.280 1.00 0.00 H new ATOM 0 HA THR A 19 5.247 1.868 4.738 1.00 0.00 H new ATOM 0 HB THR A 19 3.510 3.336 6.062 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.536 4.218 7.085 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.884 3.265 8.501 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.173 1.733 7.940 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.910 1.824 8.314 1.00 0.00 H new ATOM 311 N GLN A 20 4.605 -0.398 6.979 1.00 0.00 N ATOM 312 CA GLN A 20 5.189 -1.515 7.701 1.00 0.00 C ATOM 313 C GLN A 20 5.994 -2.401 6.749 1.00 0.00 C ATOM 314 O GLN A 20 7.068 -2.885 7.104 1.00 0.00 O ATOM 315 CB GLN A 20 4.110 -2.325 8.423 1.00 0.00 C ATOM 316 CG GLN A 20 3.077 -2.867 7.433 1.00 0.00 C ATOM 317 CD GLN A 20 3.389 -4.317 7.055 1.00 0.00 C ATOM 318 OE1 GLN A 20 4.528 -4.754 7.051 1.00 0.00 O ATOM 319 NE2 GLN A 20 2.315 -5.036 6.738 1.00 0.00 N ATOM 0 H GLN A 20 3.593 -0.311 7.074 1.00 0.00 H new ATOM 0 HA GLN A 20 5.867 -1.119 8.457 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.571 -3.152 8.962 1.00 0.00 H new ATOM 0 HB3 GLN A 20 3.615 -1.698 9.164 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.081 -2.808 7.872 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.067 -2.247 6.536 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.389 -4.608 6.762 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.417 -6.015 6.471 1.00 0.00 H new ATOM 328 N ALA A 21 5.445 -2.586 5.557 1.00 0.00 N ATOM 329 CA ALA A 21 6.099 -3.405 4.551 1.00 0.00 C ATOM 330 C ALA A 21 6.576 -2.512 3.404 1.00 0.00 C ATOM 331 O ALA A 21 6.071 -2.609 2.286 1.00 0.00 O ATOM 332 CB ALA A 21 5.139 -4.498 4.079 1.00 0.00 C ATOM 0 H ALA A 21 4.555 -2.183 5.266 1.00 0.00 H new ATOM 0 HA ALA A 21 6.975 -3.900 4.969 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.630 -5.112 3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.854 -5.122 4.926 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.248 -4.039 3.650 1.00 0.00 H new ATOM 338 N ILE A 22 7.543 -1.663 3.719 1.00 0.00 N ATOM 339 CA ILE A 22 8.093 -0.753 2.729 1.00 0.00 C ATOM 340 C ILE A 22 9.619 -0.758 2.830 1.00 0.00 C ATOM 341 O ILE A 22 10.311 -0.926 1.827 1.00 0.00 O ATOM 342 CB ILE A 22 7.471 0.637 2.875 1.00 0.00 C ATOM 343 CG1 ILE A 22 7.267 1.293 1.507 1.00 0.00 C ATOM 344 CG2 ILE A 22 8.304 1.514 3.812 1.00 0.00 C ATOM 345 CD1 ILE A 22 6.363 2.522 1.618 1.00 0.00 C ATOM 0 H ILE A 22 7.960 -1.586 4.647 1.00 0.00 H new ATOM 0 HA ILE A 22 7.839 -1.086 1.723 1.00 0.00 H new ATOM 0 HB ILE A 22 6.486 0.525 3.329 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.232 1.583 1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 22 6.826 0.574 0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 22 7.840 2.497 3.899 1.00 0.00 H new ATOM 0 HG22 ILE A 22 8.355 1.049 4.796 1.00 0.00 H new ATOM 0 HG23 ILE A 22 9.311 1.622 3.409 1.00 0.00 H new ATOM 0 HD11 ILE A 22 6.234 2.969 0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.391 2.224 2.011 1.00 0.00 H new ATOM 0 HD13 ILE A 22 6.819 3.249 2.290 1.00 0.00 H new ATOM 357 N GLU A 23 10.100 -0.573 4.051 1.00 0.00 N ATOM 358 CA GLU A 23 11.532 -0.554 4.296 1.00 0.00 C ATOM 359 C GLU A 23 12.063 -1.981 4.453 1.00 0.00 C ATOM 360 O GLU A 23 13.020 -2.368 3.784 1.00 0.00 O ATOM 361 CB GLU A 23 11.867 0.293 5.525 1.00 0.00 C ATOM 362 CG GLU A 23 11.864 1.784 5.181 1.00 0.00 C ATOM 363 CD GLU A 23 13.259 2.253 4.762 1.00 0.00 C ATOM 364 OE1 GLU A 23 14.234 1.694 5.310 1.00 0.00 O ATOM 365 OE2 GLU A 23 13.319 3.159 3.903 1.00 0.00 O ATOM 0 H GLU A 23 9.523 -0.435 4.881 1.00 0.00 H new ATOM 0 HA GLU A 23 12.022 -0.097 3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.142 0.097 6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.845 0.007 5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.155 1.973 4.375 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.527 2.359 6.043 1.00 0.00 H new ATOM 372 N TYR A 24 11.418 -2.724 5.340 1.00 0.00 N ATOM 373 CA TYR A 24 11.812 -4.099 5.593 1.00 0.00 C ATOM 374 C TYR A 24 11.952 -4.879 4.284 1.00 0.00 C ATOM 375 O TYR A 24 12.765 -5.797 4.188 1.00 0.00 O ATOM 376 CB TYR A 24 10.685 -4.716 6.423 1.00 0.00 C ATOM 377 CG TYR A 24 10.944 -4.705 7.931 1.00 0.00 C ATOM 378 CD1 TYR A 24 11.120 -3.506 8.592 1.00 0.00 C ATOM 379 CD2 TYR A 24 11.002 -5.893 8.630 1.00 0.00 C ATOM 380 CE1 TYR A 24 11.364 -3.496 10.011 1.00 0.00 C ATOM 381 CE2 TYR A 24 11.246 -5.883 10.049 1.00 0.00 C ATOM 382 CZ TYR A 24 11.415 -4.684 10.670 1.00 0.00 C ATOM 383 OH TYR A 24 11.645 -4.674 12.010 1.00 0.00 O ATOM 0 H TYR A 24 10.625 -2.399 5.893 1.00 0.00 H new ATOM 0 HA TYR A 24 12.774 -4.134 6.104 1.00 0.00 H new ATOM 0 HB2 TYR A 24 9.760 -4.176 6.220 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.531 -5.745 6.099 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.075 -2.576 8.045 1.00 0.00 H new ATOM 0 HD2 TYR A 24 10.864 -6.831 8.113 1.00 0.00 H new ATOM 0 HE1 TYR A 24 11.503 -2.565 10.540 1.00 0.00 H new ATOM 0 HE2 TYR A 24 11.294 -6.806 10.608 1.00 0.00 H new ATOM 0 HH TYR A 24 11.654 -5.594 12.347 1.00 0.00 H new ATOM 393 N ASN A 25 11.145 -4.485 3.309 1.00 0.00 N ATOM 394 CA ASN A 25 11.168 -5.136 2.010 1.00 0.00 C ATOM 395 C ASN A 25 11.873 -4.227 1.001 1.00 0.00 C ATOM 396 O ASN A 25 11.578 -4.272 -0.192 1.00 0.00 O ATOM 397 CB ASN A 25 9.750 -5.399 1.501 1.00 0.00 C ATOM 398 CG ASN A 25 9.525 -6.891 1.249 1.00 0.00 C ATOM 399 OD1 ASN A 25 10.139 -7.501 0.388 1.00 0.00 O ATOM 400 ND2 ASN A 25 8.614 -7.443 2.045 1.00 0.00 N ATOM 0 H ASN A 25 10.472 -3.723 3.393 1.00 0.00 H new ATOM 0 HA ASN A 25 11.694 -6.085 2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.025 -5.036 2.230 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.581 -4.842 0.580 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.392 -8.435 1.956 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.137 -6.875 2.745 1.00 0.00 H new