USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 32 LYS NZ :NH3+ -171:sc= 1.44 (180deg=-0.0157) USER MOD Set 1.2: A 33 TYR OH : rot 180:sc= 0.839 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.39 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN :FLIP amide:sc= 0 F(o=-0.75,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 0.0317 (180deg=0.0203) USER MOD Single : A 31 HIS :FLIP no HE2:sc= -0.15 F(o=-1.2,f=-0.15) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 5.849 -12.419 -2.223 1.00 0.00 N ATOM 41 CA GLY A 4 4.640 -11.722 -2.528 1.00 0.00 C ATOM 42 C GLY A 4 4.756 -10.280 -2.165 1.00 0.00 C ATOM 43 O GLY A 4 5.798 -9.852 -1.658 1.00 0.00 O ATOM 0 HA2 GLY A 4 4.418 -11.818 -3.591 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.808 -12.173 -1.986 1.00 0.00 H new ATOM 47 N THR A 5 3.717 -9.543 -2.383 1.00 0.00 N ATOM 48 CA THR A 5 3.700 -8.156 -2.053 1.00 0.00 C ATOM 49 C THR A 5 3.080 -8.025 -0.667 1.00 0.00 C ATOM 50 O THR A 5 1.888 -8.277 -0.474 1.00 0.00 O ATOM 51 CB THR A 5 2.870 -7.382 -3.099 1.00 0.00 C ATOM 52 OG1 THR A 5 3.364 -7.717 -4.413 1.00 0.00 O ATOM 53 CG2 THR A 5 2.989 -5.874 -2.889 1.00 0.00 C ATOM 0 H THR A 5 2.851 -9.888 -2.797 1.00 0.00 H new ATOM 0 HA THR A 5 4.707 -7.740 -2.053 1.00 0.00 H new ATOM 0 HB THR A 5 1.821 -7.660 -2.995 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.846 -7.234 -5.090 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.394 -5.354 -3.640 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.625 -5.615 -1.895 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.033 -5.575 -2.982 1.00 0.00 H new ATOM 61 N PHE A 6 3.891 -7.685 0.292 1.00 0.00 N ATOM 62 CA PHE A 6 3.455 -7.633 1.657 1.00 0.00 C ATOM 63 C PHE A 6 3.286 -6.192 2.076 1.00 0.00 C ATOM 64 O PHE A 6 4.159 -5.361 1.840 1.00 0.00 O ATOM 65 CB PHE A 6 4.465 -8.371 2.549 1.00 0.00 C ATOM 66 CG PHE A 6 4.053 -8.534 3.989 1.00 0.00 C ATOM 67 CD1 PHE A 6 3.037 -9.410 4.336 1.00 0.00 C ATOM 68 CD2 PHE A 6 4.689 -7.825 4.991 1.00 0.00 C ATOM 69 CE1 PHE A 6 2.664 -9.573 5.655 1.00 0.00 C ATOM 70 CE2 PHE A 6 4.324 -7.986 6.314 1.00 0.00 C ATOM 71 CZ PHE A 6 3.309 -8.860 6.646 1.00 0.00 C ATOM 0 H PHE A 6 4.870 -7.437 0.151 1.00 0.00 H new ATOM 0 HA PHE A 6 2.491 -8.130 1.764 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.645 -9.359 2.126 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.413 -7.834 2.518 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.531 -9.972 3.565 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.481 -7.137 4.737 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.869 -10.257 5.911 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.832 -7.429 7.087 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.020 -8.986 7.679 1.00 0.00 H new ATOM 81 N THR A 7 2.164 -5.891 2.653 1.00 0.00 N ATOM 82 CA THR A 7 1.862 -4.562 3.075 1.00 0.00 C ATOM 83 C THR A 7 1.363 -4.580 4.496 1.00 0.00 C ATOM 84 O THR A 7 0.289 -5.131 4.799 1.00 0.00 O ATOM 85 CB THR A 7 0.832 -3.896 2.163 1.00 0.00 C ATOM 86 OG1 THR A 7 1.310 -3.942 0.809 1.00 0.00 O ATOM 87 CG2 THR A 7 0.630 -2.447 2.578 1.00 0.00 C ATOM 0 H THR A 7 1.426 -6.569 2.845 1.00 0.00 H new ATOM 0 HA THR A 7 2.779 -3.975 3.016 1.00 0.00 H new ATOM 0 HB THR A 7 -0.118 -4.424 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.655 -3.518 0.216 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.105 -1.980 1.923 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.274 -2.410 3.608 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.576 -1.911 2.501 1.00 0.00 H new ATOM 95 N SER A 8 2.144 -4.032 5.354 1.00 0.00 N ATOM 96 CA SER A 8 1.858 -3.989 6.733 1.00 0.00 C ATOM 97 C SER A 8 2.745 -2.909 7.325 1.00 0.00 C ATOM 98 O SER A 8 3.314 -2.088 6.589 1.00 0.00 O ATOM 99 CB SER A 8 2.145 -5.380 7.347 1.00 0.00 C ATOM 100 OG SER A 8 1.771 -5.454 8.717 1.00 0.00 O ATOM 0 H SER A 8 3.027 -3.588 5.103 1.00 0.00 H new ATOM 0 HA SER A 8 0.814 -3.755 6.939 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.605 -6.141 6.784 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.207 -5.605 7.250 1.00 0.00 H new ATOM 0 HG SER A 8 1.969 -6.350 9.062 1.00 0.00 H new ATOM 106 N ASP A 9 2.922 -2.939 8.611 1.00 0.00 N ATOM 107 CA ASP A 9 3.763 -1.989 9.325 1.00 0.00 C ATOM 108 C ASP A 9 5.248 -2.213 9.040 1.00 0.00 C ATOM 109 O ASP A 9 6.098 -1.554 9.632 1.00 0.00 O ATOM 110 CB ASP A 9 3.498 -2.032 10.831 1.00 0.00 C ATOM 111 CG ASP A 9 2.093 -1.625 11.188 1.00 0.00 C ATOM 112 OD1 ASP A 9 1.832 -0.408 11.373 1.00 0.00 O ATOM 113 OD2 ASP A 9 1.215 -2.512 11.302 1.00 0.00 O ATOM 0 H ASP A 9 2.484 -3.632 9.217 1.00 0.00 H new ATOM 0 HA ASP A 9 3.499 -0.998 8.956 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.684 -3.041 11.199 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.202 -1.373 11.338 1.00 0.00 H new ATOM 118 N LEU A 10 5.551 -3.140 8.117 1.00 0.00 N ATOM 119 CA LEU A 10 6.912 -3.397 7.675 1.00 0.00 C ATOM 120 C LEU A 10 7.451 -2.098 7.080 1.00 0.00 C ATOM 121 O LEU A 10 8.563 -1.669 7.389 1.00 0.00 O ATOM 122 CB LEU A 10 6.883 -4.552 6.603 1.00 0.00 C ATOM 123 CG LEU A 10 8.240 -5.119 6.068 1.00 0.00 C ATOM 124 CD1 LEU A 10 8.000 -6.404 5.302 1.00 0.00 C ATOM 125 CD2 LEU A 10 8.955 -4.138 5.142 1.00 0.00 C ATOM 0 H LEU A 10 4.852 -3.727 7.662 1.00 0.00 H new ATOM 0 HA LEU A 10 7.556 -3.713 8.495 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.323 -5.384 7.030 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.315 -4.192 5.745 1.00 0.00 H new ATOM 0 HG LEU A 10 8.870 -5.296 6.939 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.950 -6.791 4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.540 -7.140 5.961 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.337 -6.207 4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.891 -4.579 4.798 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.320 -3.919 4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.166 -3.215 5.682 1.00 0.00 H new ATOM 137 N SER A 11 6.642 -1.465 6.261 1.00 0.00 N ATOM 138 CA SER A 11 6.961 -0.159 5.762 1.00 0.00 C ATOM 139 C SER A 11 5.989 0.861 6.339 1.00 0.00 C ATOM 140 O SER A 11 6.233 2.061 6.272 1.00 0.00 O ATOM 141 CB SER A 11 6.898 -0.162 4.244 1.00 0.00 C ATOM 142 OG SER A 11 7.715 -1.199 3.735 1.00 0.00 O ATOM 0 H SER A 11 5.754 -1.842 5.928 1.00 0.00 H new ATOM 0 HA SER A 11 7.972 0.113 6.067 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.869 -0.301 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.230 0.800 3.855 1.00 0.00 H new ATOM 0 HG SER A 11 7.671 -1.200 2.756 1.00 0.00 H new ATOM 148 N LYS A 12 4.857 0.337 6.899 1.00 0.00 N ATOM 149 CA LYS A 12 3.708 1.115 7.463 1.00 0.00 C ATOM 150 C LYS A 12 3.155 2.107 6.458 1.00 0.00 C ATOM 151 O LYS A 12 2.517 3.120 6.785 1.00 0.00 O ATOM 152 CB LYS A 12 3.996 1.724 8.852 1.00 0.00 C ATOM 153 CG LYS A 12 5.100 2.752 8.931 1.00 0.00 C ATOM 154 CD LYS A 12 5.448 3.049 10.362 1.00 0.00 C ATOM 155 CE LYS A 12 6.603 4.020 10.455 1.00 0.00 C ATOM 156 NZ LYS A 12 7.069 4.193 11.843 1.00 0.00 N ATOM 0 H LYS A 12 4.714 -0.670 6.973 1.00 0.00 H new ATOM 0 HA LYS A 12 2.909 0.398 7.652 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.078 2.183 9.218 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.240 0.911 9.535 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.982 2.387 8.405 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.787 3.668 8.430 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.579 3.465 10.871 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.706 2.123 10.876 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.427 3.663 9.838 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.298 4.986 10.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.861 4.866 11.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.290 4.558 12.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.385 3.277 12.220 1.00 0.00 H new ATOM 170 N GLN A 13 3.343 1.725 5.236 1.00 0.00 N ATOM 171 CA GLN A 13 2.946 2.441 4.051 1.00 0.00 C ATOM 172 C GLN A 13 2.447 1.417 3.054 1.00 0.00 C ATOM 173 O GLN A 13 2.677 0.207 3.239 1.00 0.00 O ATOM 174 CB GLN A 13 4.153 3.161 3.422 1.00 0.00 C ATOM 175 CG GLN A 13 4.813 4.207 4.299 1.00 0.00 C ATOM 176 CD GLN A 13 6.042 4.834 3.660 1.00 0.00 C ATOM 177 OE1 GLN A 13 6.064 4.935 2.351 1.00 0.00 O flip ATOM 178 NE2 GLN A 13 6.972 5.225 4.350 1.00 0.00 N flip ATOM 0 H GLN A 13 3.810 0.845 5.017 1.00 0.00 H new ATOM 0 HA GLN A 13 2.184 3.178 4.306 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.900 2.414 3.151 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.829 3.638 2.497 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.090 4.990 4.526 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.097 3.750 5.247 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.928 5.134 5.365 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.793 5.643 3.911 1.00 0.00 H new ATOM 234 N GLU A 17 -1.484 5.780 -2.088 1.00 0.00 N ATOM 235 CA GLU A 17 -1.978 6.655 -1.006 1.00 0.00 C ATOM 236 C GLU A 17 -0.879 7.199 -0.094 1.00 0.00 C ATOM 237 O GLU A 17 0.002 6.492 0.364 1.00 0.00 O ATOM 238 CB GLU A 17 -3.171 6.111 -0.198 1.00 0.00 C ATOM 239 CG GLU A 17 -2.872 4.929 0.702 1.00 0.00 C ATOM 240 CD GLU A 17 -3.978 4.630 1.665 1.00 0.00 C ATOM 241 OE1 GLU A 17 -4.945 3.943 1.289 1.00 0.00 O ATOM 242 OE2 GLU A 17 -3.903 5.091 2.829 1.00 0.00 O ATOM 0 HA GLU A 17 -2.379 7.502 -1.564 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.569 6.919 0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.957 5.823 -0.896 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.687 4.049 0.086 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.956 5.127 1.259 1.00 0.00 H new ATOM 249 N ALA A 18 -0.925 8.490 0.083 1.00 0.00 N ATOM 250 CA ALA A 18 -0.021 9.292 0.936 1.00 0.00 C ATOM 251 C ALA A 18 1.461 9.216 0.540 1.00 0.00 C ATOM 252 O ALA A 18 2.305 9.802 1.191 1.00 0.00 O ATOM 253 CB ALA A 18 -0.214 8.941 2.403 1.00 0.00 C ATOM 0 H ALA A 18 -1.627 9.066 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.308 10.331 0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.460 9.542 3.013 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.245 9.145 2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.004 7.884 2.556 1.00 0.00 H new ATOM 259 N VAL A 19 1.751 8.536 -0.544 1.00 0.00 N ATOM 260 CA VAL A 19 3.056 8.566 -1.149 1.00 0.00 C ATOM 261 C VAL A 19 2.923 9.360 -2.444 1.00 0.00 C ATOM 262 O VAL A 19 3.732 10.228 -2.756 1.00 0.00 O ATOM 263 CB VAL A 19 3.642 7.131 -1.374 1.00 0.00 C ATOM 264 CG1 VAL A 19 2.733 6.257 -2.225 1.00 0.00 C ATOM 265 CG2 VAL A 19 5.034 7.205 -1.969 1.00 0.00 C ATOM 0 H VAL A 19 1.081 7.942 -1.033 1.00 0.00 H new ATOM 0 HA VAL A 19 3.774 9.048 -0.486 1.00 0.00 H new ATOM 0 HB VAL A 19 3.707 6.658 -0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.186 5.274 -2.350 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.766 6.151 -1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.594 6.719 -3.202 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.421 6.197 -2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.993 7.722 -2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.691 7.750 -1.291 1.00 0.00 H new ATOM 275 N ARG A 20 1.781 9.126 -3.108 1.00 0.00 N ATOM 276 CA ARG A 20 1.361 9.834 -4.323 1.00 0.00 C ATOM 277 C ARG A 20 1.227 11.318 -4.056 1.00 0.00 C ATOM 278 O ARG A 20 1.367 12.116 -4.929 1.00 0.00 O ATOM 279 CB ARG A 20 -0.018 9.330 -4.752 1.00 0.00 C ATOM 280 CG ARG A 20 -0.088 7.945 -5.360 1.00 0.00 C ATOM 281 CD ARG A 20 0.609 7.868 -6.706 1.00 0.00 C ATOM 282 NE ARG A 20 0.325 6.599 -7.381 1.00 0.00 N ATOM 283 CZ ARG A 20 1.014 6.094 -8.403 1.00 0.00 C ATOM 284 NH1 ARG A 20 2.052 6.744 -8.911 1.00 0.00 N ATOM 285 NH2 ARG A 20 0.641 4.940 -8.921 1.00 0.00 N ATOM 0 H ARG A 20 1.108 8.421 -2.806 1.00 0.00 H new ATOM 0 HA ARG A 20 2.111 9.655 -5.094 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.672 9.350 -3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.427 10.037 -5.473 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.367 7.228 -4.677 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.132 7.655 -5.477 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.284 8.697 -7.334 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.685 7.976 -6.568 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.468 6.056 -7.039 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.332 7.643 -8.519 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.570 6.345 -9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.166 4.446 -8.539 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.159 4.541 -9.704 1.00 0.00 H new ATOM 299 N CYS A 21 0.906 11.652 -2.840 1.00 0.00 N ATOM 300 CA CYS A 21 0.682 13.024 -2.468 1.00 0.00 C ATOM 301 C CYS A 21 1.877 13.551 -1.670 1.00 0.00 C ATOM 302 O CYS A 21 2.051 14.732 -1.536 1.00 0.00 O ATOM 303 CB CYS A 21 -0.643 13.118 -1.663 1.00 0.00 C ATOM 304 SG CYS A 21 -1.148 14.787 -1.109 1.00 0.00 S ATOM 0 H CYS A 21 0.792 10.984 -2.077 1.00 0.00 H new ATOM 0 HA CYS A 21 0.587 13.648 -3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.444 12.706 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.554 12.480 -0.784 1.00 0.00 H new ATOM 309 N PHE A 22 2.758 12.648 -1.252 1.00 0.00 N ATOM 310 CA PHE A 22 3.852 12.985 -0.330 1.00 0.00 C ATOM 311 C PHE A 22 4.911 13.816 -1.037 1.00 0.00 C ATOM 312 O PHE A 22 5.092 15.005 -0.764 1.00 0.00 O ATOM 313 CB PHE A 22 4.505 11.684 0.177 1.00 0.00 C ATOM 314 CG PHE A 22 5.410 11.802 1.389 1.00 0.00 C ATOM 315 CD1 PHE A 22 6.515 12.641 1.401 1.00 0.00 C ATOM 316 CD2 PHE A 22 5.135 11.062 2.521 1.00 0.00 C ATOM 317 CE1 PHE A 22 7.320 12.735 2.517 1.00 0.00 C ATOM 318 CE2 PHE A 22 5.936 11.151 3.640 1.00 0.00 C ATOM 319 CZ PHE A 22 7.030 11.988 3.639 1.00 0.00 C ATOM 0 H PHE A 22 2.740 11.669 -1.536 1.00 0.00 H new ATOM 0 HA PHE A 22 3.443 13.559 0.501 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.712 10.975 0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.085 11.254 -0.640 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.748 13.228 0.525 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.279 10.403 2.531 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.176 13.393 2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.706 10.564 4.517 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.659 12.059 4.514 1.00 0.00 H new ATOM 329 N ILE A 23 5.565 13.181 -1.983 1.00 0.00 N ATOM 330 CA ILE A 23 6.714 13.741 -2.678 1.00 0.00 C ATOM 331 C ILE A 23 6.286 14.922 -3.542 1.00 0.00 C ATOM 332 O ILE A 23 7.065 15.848 -3.817 1.00 0.00 O ATOM 333 CB ILE A 23 7.374 12.644 -3.561 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.637 11.375 -2.733 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.676 13.133 -4.179 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.569 11.576 -1.556 1.00 0.00 C ATOM 0 H ILE A 23 5.313 12.245 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 23 7.437 14.094 -1.943 1.00 0.00 H new ATOM 0 HB ILE A 23 6.680 12.412 -4.368 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.685 10.992 -2.365 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.057 10.610 -3.387 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.109 12.341 -4.789 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.478 14.004 -4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.375 13.405 -3.388 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.698 10.631 -1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.537 11.927 -1.914 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.144 12.315 -0.877 1.00 0.00 H new ATOM 348 N GLU A 24 5.034 14.909 -3.906 1.00 0.00 N ATOM 349 CA GLU A 24 4.474 15.913 -4.762 1.00 0.00 C ATOM 350 C GLU A 24 4.083 17.124 -3.927 1.00 0.00 C ATOM 351 O GLU A 24 4.226 18.265 -4.366 1.00 0.00 O ATOM 352 CB GLU A 24 3.261 15.349 -5.483 1.00 0.00 C ATOM 353 CG GLU A 24 3.460 13.939 -6.005 1.00 0.00 C ATOM 354 CD GLU A 24 4.648 13.785 -6.924 1.00 0.00 C ATOM 355 OE1 GLU A 24 4.498 13.978 -8.143 1.00 0.00 O ATOM 356 OE2 GLU A 24 5.743 13.443 -6.452 1.00 0.00 O ATOM 0 H GLU A 24 4.369 14.194 -3.613 1.00 0.00 H new ATOM 0 HA GLU A 24 5.210 16.219 -5.506 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.409 15.358 -4.803 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.009 16.003 -6.318 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.579 13.263 -5.158 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.560 13.629 -6.537 1.00 0.00 H new ATOM 363 N CYS A 25 3.618 16.875 -2.702 1.00 0.00 N ATOM 364 CA CYS A 25 3.259 17.959 -1.776 1.00 0.00 C ATOM 365 C CYS A 25 4.507 18.755 -1.446 1.00 0.00 C ATOM 366 O CYS A 25 4.463 19.975 -1.317 1.00 0.00 O ATOM 367 CB CYS A 25 2.618 17.421 -0.481 1.00 0.00 C ATOM 368 SG CYS A 25 1.944 18.704 0.629 1.00 0.00 S ATOM 0 H CYS A 25 3.480 15.937 -2.326 1.00 0.00 H new ATOM 0 HA CYS A 25 2.520 18.596 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.816 16.733 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.364 16.844 0.065 1.00 0.00 H new ATOM 373 N LEU A 26 5.644 18.047 -1.396 1.00 0.00 N ATOM 374 CA LEU A 26 6.950 18.659 -1.152 1.00 0.00 C ATOM 375 C LEU A 26 7.317 19.646 -2.275 1.00 0.00 C ATOM 376 O LEU A 26 8.152 20.530 -2.091 1.00 0.00 O ATOM 377 CB LEU A 26 8.038 17.581 -1.033 1.00 0.00 C ATOM 378 CG LEU A 26 7.876 16.560 0.100 1.00 0.00 C ATOM 379 CD1 LEU A 26 9.000 15.539 0.054 1.00 0.00 C ATOM 380 CD2 LEU A 26 7.854 17.254 1.455 1.00 0.00 C ATOM 0 H LEU A 26 5.680 17.036 -1.524 1.00 0.00 H new ATOM 0 HA LEU A 26 6.888 19.208 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.083 17.037 -1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.999 18.080 -0.906 1.00 0.00 H new ATOM 0 HG LEU A 26 6.925 16.046 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.872 14.821 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.978 15.016 -0.902 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.958 16.047 0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.738 16.510 2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.789 17.796 1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.019 17.954 1.492 1.00 0.00 H new ATOM 392 N LYS A 27 6.699 19.479 -3.431 1.00 0.00 N ATOM 393 CA LYS A 27 6.912 20.373 -4.556 1.00 0.00 C ATOM 394 C LYS A 27 5.890 21.499 -4.478 1.00 0.00 C ATOM 395 O LYS A 27 6.218 22.679 -4.601 1.00 0.00 O ATOM 396 CB LYS A 27 6.722 19.621 -5.884 1.00 0.00 C ATOM 397 CG LYS A 27 7.562 18.362 -6.039 1.00 0.00 C ATOM 398 CD LYS A 27 9.047 18.656 -5.987 1.00 0.00 C ATOM 399 CE LYS A 27 9.871 17.396 -6.212 1.00 0.00 C ATOM 400 NZ LYS A 27 9.596 16.350 -5.200 1.00 0.00 N ATOM 0 H LYS A 27 6.039 18.724 -3.616 1.00 0.00 H new ATOM 0 HA LYS A 27 7.928 20.767 -4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.670 19.352 -5.984 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.957 20.299 -6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.305 17.656 -5.249 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.321 17.881 -6.987 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.299 19.398 -6.745 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.300 19.090 -5.020 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.660 17.000 -7.205 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.931 17.650 -6.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.230 15.540 -5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.757 16.737 -4.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.608 16.037 -5.284 1.00 0.00 H new ATOM 414 N GLY A 28 4.656 21.115 -4.262 1.00 0.00 N ATOM 415 CA GLY A 28 3.567 22.048 -4.168 1.00 0.00 C ATOM 416 C GLY A 28 2.520 21.723 -5.155 1.00 0.00 C ATOM 417 O GLY A 28 2.562 22.190 -6.302 1.00 0.00 O ATOM 0 H GLY A 28 4.380 20.140 -4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.147 22.025 -3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.933 23.061 -4.337 1.00 0.00 H new ATOM 421 N ILE A 29 1.604 20.919 -4.749 1.00 0.00 N ATOM 422 CA ILE A 29 0.532 20.538 -5.533 1.00 0.00 C ATOM 423 C ILE A 29 -0.644 20.534 -4.628 1.00 0.00 C ATOM 424 O ILE A 29 -0.552 20.116 -3.477 1.00 0.00 O ATOM 425 CB ILE A 29 0.721 19.146 -6.288 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.936 17.944 -5.348 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.840 19.205 -7.318 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.324 17.342 -4.776 1.00 0.00 C ATOM 0 H ILE A 29 1.600 20.502 -3.818 1.00 0.00 H new ATOM 0 HA ILE A 29 0.413 21.241 -6.358 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.228 18.981 -6.798 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.475 17.169 -5.893 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.576 18.258 -4.524 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.934 18.236 -7.809 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.610 19.968 -8.062 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.778 19.454 -6.822 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.066 16.504 -4.129 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.858 18.096 -4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.960 16.990 -5.588 1.00 0.00 H new ATOM 440 N GLY A 30 -1.628 21.151 -5.070 1.00 0.00 N ATOM 441 CA GLY A 30 -2.907 21.141 -4.399 1.00 0.00 C ATOM 442 C GLY A 30 -3.618 19.794 -4.535 1.00 0.00 C ATOM 443 O GLY A 30 -3.033 18.732 -4.333 1.00 0.00 O ATOM 0 H GLY A 30 -1.611 21.704 -5.927 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.764 21.370 -3.343 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.539 21.927 -4.812 1.00 0.00 H new ATOM 447 N HIS A 31 -4.866 19.828 -4.879 1.00 0.00 N ATOM 448 CA HIS A 31 -5.633 18.609 -5.041 1.00 0.00 C ATOM 449 C HIS A 31 -5.358 18.023 -6.430 1.00 0.00 C ATOM 450 O HIS A 31 -6.089 18.279 -7.392 1.00 0.00 O ATOM 451 CB HIS A 31 -7.143 18.866 -4.829 1.00 0.00 C ATOM 452 CG HIS A 31 -7.985 17.628 -4.677 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.971 16.686 -3.708 1.00 0.00 N flip ATOM 454 CD2 HIS A 31 -9.019 17.284 -5.522 1.00 0.00 C flip ATOM 455 CE1 HIS A 31 -8.991 15.765 -3.944 1.00 0.00 C flip ATOM 456 NE2 HIS A 31 -9.591 16.173 -5.051 1.00 0.00 N flip ATOM 0 H HIS A 31 -5.388 20.686 -5.057 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.324 17.889 -4.283 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.269 19.484 -3.940 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.520 19.442 -5.674 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.317 16.654 -2.926 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.315 17.821 -6.411 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.240 14.899 -3.348 1.00 0.00 H new ATOM 464 N LYS A 32 -4.239 17.341 -6.543 1.00 0.00 N ATOM 465 CA LYS A 32 -3.835 16.717 -7.794 1.00 0.00 C ATOM 466 C LYS A 32 -4.381 15.294 -7.872 1.00 0.00 C ATOM 467 O LYS A 32 -4.573 14.739 -8.953 1.00 0.00 O ATOM 468 CB LYS A 32 -2.299 16.713 -7.904 1.00 0.00 C ATOM 469 CG LYS A 32 -1.752 16.181 -9.225 1.00 0.00 C ATOM 470 CD LYS A 32 -0.233 16.247 -9.266 1.00 0.00 C ATOM 471 CE LYS A 32 0.327 15.687 -10.571 1.00 0.00 C ATOM 472 NZ LYS A 32 0.030 14.243 -10.751 1.00 0.00 N ATOM 0 H LYS A 32 -3.582 17.201 -5.775 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.244 17.289 -8.627 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.936 17.731 -7.761 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.892 16.112 -7.091 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.076 15.150 -9.366 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.165 16.760 -10.051 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.089 17.282 -9.148 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.177 15.688 -8.425 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.089 16.246 -11.409 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.406 15.837 -10.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.558 13.879 -11.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.313 13.721 -9.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.990 14.116 -10.912 1.00 0.00 H new ATOM 486 N TYR A 33 -4.646 14.720 -6.724 1.00 0.00 N ATOM 487 CA TYR A 33 -5.138 13.362 -6.638 1.00 0.00 C ATOM 488 C TYR A 33 -6.351 13.383 -5.741 1.00 0.00 C ATOM 489 O TYR A 33 -6.347 14.120 -4.762 1.00 0.00 O ATOM 490 CB TYR A 33 -4.070 12.429 -6.023 1.00 0.00 C ATOM 491 CG TYR A 33 -2.719 12.480 -6.703 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.761 13.409 -6.310 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.399 11.612 -7.736 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.540 13.474 -6.925 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.169 11.671 -8.353 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.245 12.605 -7.942 1.00 0.00 C ATOM 497 OH TYR A 33 0.971 12.685 -8.568 1.00 0.00 O ATOM 0 H TYR A 33 -4.527 15.179 -5.821 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.380 12.990 -7.633 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.943 12.688 -4.972 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.440 11.404 -6.056 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.985 14.092 -5.504 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.124 10.880 -8.061 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.188 14.207 -6.610 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.931 10.988 -9.155 1.00 0.00 H new ATOM 0 HH TYR A 33 1.025 11.999 -9.266 1.00 0.00 H new ATOM 507 N PRO A 34 -7.383 12.565 -6.034 1.00 0.00 N ATOM 508 CA PRO A 34 -8.662 12.526 -5.265 1.00 0.00 C ATOM 509 C PRO A 34 -8.488 12.276 -3.752 1.00 0.00 C ATOM 510 O PRO A 34 -9.368 12.595 -2.945 1.00 0.00 O ATOM 511 CB PRO A 34 -9.422 11.339 -5.892 1.00 0.00 C ATOM 512 CG PRO A 34 -8.422 10.608 -6.724 1.00 0.00 C ATOM 513 CD PRO A 34 -7.422 11.624 -7.165 1.00 0.00 C ATOM 0 HA PRO A 34 -9.169 13.489 -5.328 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.838 10.690 -5.121 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.257 11.687 -6.500 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.943 9.815 -6.149 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.901 10.136 -7.582 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.446 11.175 -7.350 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.727 12.116 -8.089 1.00 0.00 H new ATOM 521 N PHE A 35 -7.371 11.711 -3.397 1.00 0.00 N ATOM 522 CA PHE A 35 -7.059 11.345 -2.030 1.00 0.00 C ATOM 523 C PHE A 35 -5.880 12.148 -1.502 1.00 0.00 C ATOM 524 O PHE A 35 -5.311 11.824 -0.463 1.00 0.00 O ATOM 525 CB PHE A 35 -6.764 9.840 -1.965 1.00 0.00 C ATOM 526 CG PHE A 35 -5.791 9.391 -3.018 1.00 0.00 C ATOM 527 CD1 PHE A 35 -4.440 9.420 -2.791 1.00 0.00 C ATOM 528 CD2 PHE A 35 -6.246 8.983 -4.248 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.556 9.054 -3.767 1.00 0.00 C ATOM 530 CE2 PHE A 35 -5.379 8.610 -5.230 1.00 0.00 C ATOM 531 CZ PHE A 35 -4.024 8.645 -5.000 1.00 0.00 C ATOM 0 H PHE A 35 -6.629 11.483 -4.059 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.917 11.573 -1.398 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.366 9.595 -0.981 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.696 9.287 -2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.069 9.736 -1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.309 8.958 -4.440 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.494 9.085 -3.574 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.756 8.287 -6.189 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.332 8.355 -5.777 1.00 0.00 H new ATOM 541 N CYS A 36 -5.521 13.177 -2.204 1.00 0.00 N ATOM 542 CA CYS A 36 -4.417 14.017 -1.801 1.00 0.00 C ATOM 543 C CYS A 36 -4.953 15.246 -1.107 1.00 0.00 C ATOM 544 O CYS A 36 -5.761 15.983 -1.666 1.00 0.00 O ATOM 545 CB CYS A 36 -3.559 14.401 -3.004 1.00 0.00 C ATOM 546 SG CYS A 36 -2.200 15.573 -2.664 1.00 0.00 S ATOM 0 H CYS A 36 -5.977 13.465 -3.070 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.782 13.465 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.133 13.492 -3.428 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.207 14.835 -3.766 1.00 0.00 H new ATOM 551 N HIS A 37 -4.540 15.440 0.112 1.00 0.00 N ATOM 552 CA HIS A 37 -5.006 16.552 0.912 1.00 0.00 C ATOM 553 C HIS A 37 -3.887 17.520 1.245 1.00 0.00 C ATOM 554 O HIS A 37 -3.895 18.149 2.314 1.00 0.00 O ATOM 555 CB HIS A 37 -5.710 16.055 2.187 1.00 0.00 C ATOM 556 CG HIS A 37 -7.066 15.459 1.938 1.00 0.00 C ATOM 557 ND1 HIS A 37 -8.243 16.030 2.371 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.419 14.319 1.296 1.00 0.00 C ATOM 559 CE1 HIS A 37 -9.256 15.246 1.989 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.808 14.185 1.328 1.00 0.00 N ATOM 0 H HIS A 37 -3.870 14.835 0.586 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.734 17.100 0.314 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.079 15.310 2.672 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.812 16.888 2.883 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -6.734 13.624 0.833 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -10.298 15.448 2.191 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -9.363 13.429 0.927 1.00 0.00 H new ATOM 568 N CYS A 38 -2.947 17.674 0.322 1.00 0.00 N ATOM 569 CA CYS A 38 -1.885 18.662 0.466 1.00 0.00 C ATOM 570 C CYS A 38 -2.522 20.063 0.423 1.00 0.00 C ATOM 571 O CYS A 38 -3.660 20.223 -0.041 1.00 0.00 O ATOM 572 CB CYS A 38 -0.828 18.501 -0.648 1.00 0.00 C ATOM 573 SG CYS A 38 0.597 19.663 -0.537 1.00 0.00 S ATOM 0 H CYS A 38 -2.898 17.126 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.372 18.519 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.448 17.480 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.315 18.637 -1.614 1.00 0.00 H new