USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 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 7 THR OG1 : rot -160:sc= 1.07 USER MOD Set 1.2: A 11 SER OG : rot -101:sc= 1.21 USER MOD Single : A 5 THR OG1 : rot 50:sc= 0.118 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0.752 (180deg=0.701) USER MOD Single : A 13 GLN : amide:sc= 0.935 K(o=0.94,f=-0.053) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.21) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -142:sc= 0.646 (180deg=0.118) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 12.834 -3.257 -5.874 1.00 0.00 N ATOM 41 CA GLY A 4 13.363 -2.567 -7.015 1.00 0.00 C ATOM 42 C GLY A 4 12.319 -2.367 -8.067 1.00 0.00 C ATOM 43 O GLY A 4 12.545 -1.670 -9.056 1.00 0.00 O ATOM 0 HA2 GLY A 4 13.759 -1.600 -6.705 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.196 -3.134 -7.431 1.00 0.00 H new ATOM 47 N THR A 5 11.191 -2.989 -7.885 1.00 0.00 N ATOM 48 CA THR A 5 10.103 -2.848 -8.793 1.00 0.00 C ATOM 49 C THR A 5 9.079 -1.861 -8.238 1.00 0.00 C ATOM 50 O THR A 5 8.357 -2.156 -7.271 1.00 0.00 O ATOM 51 CB THR A 5 9.463 -4.222 -9.006 1.00 0.00 C ATOM 52 OG1 THR A 5 9.403 -4.909 -7.736 1.00 0.00 O ATOM 53 CG2 THR A 5 10.272 -5.043 -9.978 1.00 0.00 C ATOM 0 H THR A 5 11.004 -3.610 -7.098 1.00 0.00 H new ATOM 0 HA THR A 5 10.462 -2.461 -9.746 1.00 0.00 H new ATOM 0 HB THR A 5 8.462 -4.088 -9.415 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.012 -4.316 -7.061 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.799 -6.016 -10.115 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.323 -4.526 -10.936 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.280 -5.181 -9.587 1.00 0.00 H new ATOM 61 N PHE A 6 9.031 -0.703 -8.817 1.00 0.00 N ATOM 62 CA PHE A 6 8.117 0.325 -8.402 1.00 0.00 C ATOM 63 C PHE A 6 7.181 0.646 -9.543 1.00 0.00 C ATOM 64 O PHE A 6 7.638 0.967 -10.644 1.00 0.00 O ATOM 65 CB PHE A 6 8.887 1.578 -7.979 1.00 0.00 C ATOM 66 CG PHE A 6 9.933 1.328 -6.920 1.00 0.00 C ATOM 67 CD1 PHE A 6 9.575 1.116 -5.603 1.00 0.00 C ATOM 68 CD2 PHE A 6 11.274 1.310 -7.252 1.00 0.00 C ATOM 69 CE1 PHE A 6 10.539 0.890 -4.641 1.00 0.00 C ATOM 70 CE2 PHE A 6 12.237 1.085 -6.294 1.00 0.00 C ATOM 71 CZ PHE A 6 11.868 0.875 -4.987 1.00 0.00 C ATOM 0 H PHE A 6 9.629 -0.438 -9.599 1.00 0.00 H new ATOM 0 HA PHE A 6 7.539 -0.026 -7.547 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.369 2.009 -8.856 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.179 2.319 -7.608 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.532 1.127 -5.323 1.00 0.00 H new ATOM 0 HD2 PHE A 6 11.571 1.475 -8.277 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.247 0.725 -3.614 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.281 1.074 -6.569 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.621 0.699 -4.234 1.00 0.00 H new ATOM 81 N THR A 7 5.903 0.541 -9.323 1.00 0.00 N ATOM 82 CA THR A 7 4.952 0.858 -10.352 1.00 0.00 C ATOM 83 C THR A 7 3.862 1.793 -9.838 1.00 0.00 C ATOM 84 O THR A 7 2.965 1.383 -9.113 1.00 0.00 O ATOM 85 CB THR A 7 4.334 -0.426 -10.962 1.00 0.00 C ATOM 86 OG1 THR A 7 4.049 -1.383 -9.931 1.00 0.00 O ATOM 87 CG2 THR A 7 5.241 -1.047 -12.009 1.00 0.00 C ATOM 0 H THR A 7 5.493 0.238 -8.439 1.00 0.00 H new ATOM 0 HA THR A 7 5.492 1.380 -11.142 1.00 0.00 H new ATOM 0 HB THR A 7 3.405 -0.138 -11.454 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.966 -2.276 -10.327 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.771 -1.944 -12.411 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.409 -0.333 -12.815 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.195 -1.311 -11.553 1.00 0.00 H new ATOM 95 N SER A 8 3.920 3.030 -10.249 1.00 0.00 N ATOM 96 CA SER A 8 2.966 4.009 -9.821 1.00 0.00 C ATOM 97 C SER A 8 1.720 3.951 -10.673 1.00 0.00 C ATOM 98 O SER A 8 1.678 4.472 -11.791 1.00 0.00 O ATOM 99 CB SER A 8 3.594 5.391 -9.827 1.00 0.00 C ATOM 100 OG SER A 8 4.700 5.409 -8.939 1.00 0.00 O ATOM 0 H SER A 8 4.630 3.385 -10.889 1.00 0.00 H new ATOM 0 HA SER A 8 2.665 3.786 -8.797 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.918 5.651 -10.835 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.859 6.138 -9.526 1.00 0.00 H new ATOM 0 HG SER A 8 5.108 6.300 -8.943 1.00 0.00 H new ATOM 106 N ASP A 9 0.760 3.171 -10.188 1.00 0.00 N ATOM 107 CA ASP A 9 -0.572 2.993 -10.806 1.00 0.00 C ATOM 108 C ASP A 9 -0.489 2.187 -12.111 1.00 0.00 C ATOM 109 O ASP A 9 -1.489 1.870 -12.731 1.00 0.00 O ATOM 110 CB ASP A 9 -1.299 4.353 -10.982 1.00 0.00 C ATOM 111 CG ASP A 9 -2.729 4.249 -11.489 1.00 0.00 C ATOM 112 OD1 ASP A 9 -3.630 3.827 -10.716 1.00 0.00 O ATOM 113 OD2 ASP A 9 -2.998 4.656 -12.646 1.00 0.00 O ATOM 0 H ASP A 9 0.878 2.627 -9.334 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.181 2.402 -10.123 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.305 4.873 -10.024 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.726 4.969 -11.675 1.00 0.00 H new ATOM 118 N LEU A 10 0.722 1.803 -12.473 1.00 0.00 N ATOM 119 CA LEU A 10 0.976 1.017 -13.669 1.00 0.00 C ATOM 120 C LEU A 10 0.477 -0.408 -13.427 1.00 0.00 C ATOM 121 O LEU A 10 -0.161 -1.009 -14.282 1.00 0.00 O ATOM 122 CB LEU A 10 2.496 1.076 -14.009 1.00 0.00 C ATOM 123 CG LEU A 10 2.972 0.558 -15.393 1.00 0.00 C ATOM 124 CD1 LEU A 10 4.405 1.000 -15.637 1.00 0.00 C ATOM 125 CD2 LEU A 10 2.907 -0.961 -15.484 1.00 0.00 C ATOM 0 H LEU A 10 1.563 2.029 -11.942 1.00 0.00 H new ATOM 0 HA LEU A 10 0.441 1.416 -14.531 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.815 2.114 -13.917 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.028 0.510 -13.244 1.00 0.00 H new ATOM 0 HG LEU A 10 2.305 0.977 -16.147 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.738 0.636 -16.609 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.458 2.089 -15.620 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.049 0.593 -14.857 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.249 -1.281 -16.468 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.546 -1.399 -14.718 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.879 -1.291 -15.331 1.00 0.00 H new ATOM 137 N SER A 11 0.749 -0.933 -12.243 1.00 0.00 N ATOM 138 CA SER A 11 0.241 -2.234 -11.875 1.00 0.00 C ATOM 139 C SER A 11 -1.128 -2.048 -11.229 1.00 0.00 C ATOM 140 O SER A 11 -1.923 -2.982 -11.111 1.00 0.00 O ATOM 141 CB SER A 11 1.204 -2.856 -10.875 1.00 0.00 C ATOM 142 OG SER A 11 1.423 -1.959 -9.781 1.00 0.00 O ATOM 0 H SER A 11 1.316 -0.477 -11.528 1.00 0.00 H new ATOM 0 HA SER A 11 0.149 -2.882 -12.747 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.800 -3.799 -10.507 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.151 -3.084 -11.364 1.00 0.00 H new ATOM 0 HG SER A 11 2.280 -1.499 -9.901 1.00 0.00 H new ATOM 148 N LYS A 12 -1.365 -0.793 -10.829 1.00 0.00 N ATOM 149 CA LYS A 12 -2.582 -0.291 -10.187 1.00 0.00 C ATOM 150 C LYS A 12 -2.947 -1.092 -8.923 1.00 0.00 C ATOM 151 O LYS A 12 -4.078 -1.069 -8.430 1.00 0.00 O ATOM 152 CB LYS A 12 -3.718 -0.251 -11.186 1.00 0.00 C ATOM 153 CG LYS A 12 -4.770 0.763 -10.834 1.00 0.00 C ATOM 154 CD LYS A 12 -5.824 0.815 -11.883 1.00 0.00 C ATOM 155 CE LYS A 12 -6.774 1.972 -11.643 1.00 0.00 C ATOM 156 NZ LYS A 12 -6.089 3.287 -11.744 1.00 0.00 N ATOM 0 H LYS A 12 -0.669 -0.058 -10.953 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.391 0.727 -9.849 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.318 -0.024 -12.174 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.177 -1.238 -11.246 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.219 0.510 -9.873 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.312 1.746 -10.723 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.361 0.918 -12.864 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.381 -0.122 -11.890 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.586 1.930 -12.369 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.224 1.873 -10.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.778 4.050 -11.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.341 3.345 -11.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.667 3.387 -12.689 1.00 0.00 H new ATOM 170 N GLN A 13 -1.964 -1.764 -8.404 1.00 0.00 N ATOM 171 CA GLN A 13 -2.095 -2.590 -7.226 1.00 0.00 C ATOM 172 C GLN A 13 -0.912 -2.374 -6.318 1.00 0.00 C ATOM 173 O GLN A 13 -1.073 -2.046 -5.132 1.00 0.00 O ATOM 174 CB GLN A 13 -2.198 -4.065 -7.613 1.00 0.00 C ATOM 175 CG GLN A 13 -3.500 -4.452 -8.298 1.00 0.00 C ATOM 176 CD GLN A 13 -4.686 -4.411 -7.364 1.00 0.00 C ATOM 177 OE1 GLN A 13 -5.009 -5.406 -6.723 1.00 0.00 O ATOM 178 NE2 GLN A 13 -5.337 -3.288 -7.275 1.00 0.00 N ATOM 0 H GLN A 13 -1.021 -1.757 -8.793 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.007 -2.308 -6.700 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.368 -4.312 -8.274 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.081 -4.671 -6.715 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.679 -3.778 -9.136 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.403 -5.456 -8.712 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.039 -2.481 -7.823 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.145 -3.215 -6.657 1.00 0.00 H new ATOM 234 N GLU A 17 -1.012 4.752 -1.140 1.00 0.00 N ATOM 235 CA GLU A 17 -1.511 6.053 -1.143 1.00 0.00 C ATOM 236 C GLU A 17 -0.705 6.842 -0.138 1.00 0.00 C ATOM 237 O GLU A 17 0.281 6.351 0.423 1.00 0.00 O ATOM 238 CB GLU A 17 -3.020 6.114 -0.805 1.00 0.00 C ATOM 239 CG GLU A 17 -3.980 5.498 -1.829 1.00 0.00 C ATOM 240 CD GLU A 17 -3.887 4.001 -1.950 1.00 0.00 C ATOM 241 OE1 GLU A 17 -4.327 3.292 -1.018 1.00 0.00 O ATOM 242 OE2 GLU A 17 -3.434 3.502 -3.000 1.00 0.00 O ATOM 0 HA GLU A 17 -1.417 6.473 -2.144 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.175 5.614 0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.296 7.159 -0.666 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.001 5.765 -1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.784 5.942 -2.805 1.00 0.00 H new ATOM 249 N ALA A 18 -1.116 8.037 0.052 1.00 0.00 N ATOM 250 CA ALA A 18 -0.461 9.085 0.874 1.00 0.00 C ATOM 251 C ALA A 18 1.040 9.310 0.546 1.00 0.00 C ATOM 252 O ALA A 18 1.680 10.126 1.169 1.00 0.00 O ATOM 253 CB ALA A 18 -0.638 8.793 2.362 1.00 0.00 C ATOM 0 H ALA A 18 -1.978 8.374 -0.376 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.967 10.015 0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.150 9.573 2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.700 8.769 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.190 7.828 2.599 1.00 0.00 H new ATOM 259 N VAL A 19 1.566 8.629 -0.459 1.00 0.00 N ATOM 260 CA VAL A 19 2.900 8.871 -0.935 1.00 0.00 C ATOM 261 C VAL A 19 2.814 9.537 -2.302 1.00 0.00 C ATOM 262 O VAL A 19 3.601 10.418 -2.635 1.00 0.00 O ATOM 263 CB VAL A 19 3.774 7.578 -0.962 1.00 0.00 C ATOM 264 CG1 VAL A 19 3.227 6.533 -1.910 1.00 0.00 C ATOM 265 CG2 VAL A 19 5.213 7.907 -1.289 1.00 0.00 C ATOM 0 H VAL A 19 1.071 7.893 -0.963 1.00 0.00 H new ATOM 0 HA VAL A 19 3.407 9.539 -0.239 1.00 0.00 H new ATOM 0 HB VAL A 19 3.737 7.147 0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.870 5.653 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.220 6.252 -1.601 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.196 6.939 -2.921 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.802 6.990 -1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.264 8.385 -2.267 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.612 8.584 -0.534 1.00 0.00 H new ATOM 275 N ARG A 20 1.754 9.167 -3.040 1.00 0.00 N ATOM 276 CA ARG A 20 1.456 9.717 -4.365 1.00 0.00 C ATOM 277 C ARG A 20 1.140 11.208 -4.266 1.00 0.00 C ATOM 278 O ARG A 20 1.221 11.929 -5.221 1.00 0.00 O ATOM 279 CB ARG A 20 0.261 8.971 -4.992 1.00 0.00 C ATOM 280 CG ARG A 20 0.502 7.496 -5.307 1.00 0.00 C ATOM 281 CD ARG A 20 1.657 7.293 -6.283 1.00 0.00 C ATOM 282 NE ARG A 20 1.409 7.888 -7.605 1.00 0.00 N ATOM 283 CZ ARG A 20 2.348 8.457 -8.375 1.00 0.00 C ATOM 284 NH1 ARG A 20 3.615 8.490 -7.981 1.00 0.00 N ATOM 285 NH2 ARG A 20 2.019 8.961 -9.551 1.00 0.00 N ATOM 0 H ARG A 20 1.077 8.472 -2.727 1.00 0.00 H new ATOM 0 HA ARG A 20 2.333 9.585 -4.999 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.589 9.046 -4.314 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.021 9.481 -5.913 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.712 6.959 -4.382 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.406 7.064 -5.727 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.563 7.728 -5.860 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.841 6.225 -6.401 1.00 0.00 H new ATOM 0 HE ARG A 20 0.454 7.866 -7.962 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.882 8.080 -7.086 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.322 8.925 -8.574 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.052 8.917 -9.872 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.732 9.394 -10.138 1.00 0.00 H new ATOM 299 N CYS A 21 0.761 11.629 -3.097 1.00 0.00 N ATOM 300 CA CYS A 21 0.458 13.016 -2.822 1.00 0.00 C ATOM 301 C CYS A 21 1.594 13.640 -2.027 1.00 0.00 C ATOM 302 O CYS A 21 1.834 14.828 -2.106 1.00 0.00 O ATOM 303 CB CYS A 21 -0.863 13.117 -2.040 1.00 0.00 C ATOM 304 SG CYS A 21 -1.299 14.789 -1.437 1.00 0.00 S ATOM 0 H CYS A 21 0.649 11.015 -2.290 1.00 0.00 H new ATOM 0 HA CYS A 21 0.348 13.556 -3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.671 12.758 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.810 12.444 -1.184 1.00 0.00 H new ATOM 309 N PHE A 22 2.332 12.791 -1.327 1.00 0.00 N ATOM 310 CA PHE A 22 3.368 13.204 -0.394 1.00 0.00 C ATOM 311 C PHE A 22 4.458 13.980 -1.108 1.00 0.00 C ATOM 312 O PHE A 22 4.624 15.177 -0.887 1.00 0.00 O ATOM 313 CB PHE A 22 3.954 11.954 0.271 1.00 0.00 C ATOM 314 CG PHE A 22 4.879 12.195 1.414 1.00 0.00 C ATOM 315 CD1 PHE A 22 6.229 12.373 1.209 1.00 0.00 C ATOM 316 CD2 PHE A 22 4.388 12.231 2.695 1.00 0.00 C ATOM 317 CE1 PHE A 22 7.080 12.592 2.267 1.00 0.00 C ATOM 318 CE2 PHE A 22 5.227 12.447 3.764 1.00 0.00 C ATOM 319 CZ PHE A 22 6.578 12.631 3.550 1.00 0.00 C ATOM 0 H PHE A 22 2.225 11.779 -1.393 1.00 0.00 H new ATOM 0 HA PHE A 22 2.935 13.859 0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.130 11.333 0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.487 11.379 -0.487 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.625 12.340 0.205 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.331 12.088 2.866 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.137 12.733 2.093 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.829 12.472 4.768 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.240 12.805 4.385 1.00 0.00 H new ATOM 329 N ILE A 23 5.140 13.301 -2.012 1.00 0.00 N ATOM 330 CA ILE A 23 6.268 13.868 -2.741 1.00 0.00 C ATOM 331 C ILE A 23 5.828 15.103 -3.531 1.00 0.00 C ATOM 332 O ILE A 23 6.526 16.121 -3.575 1.00 0.00 O ATOM 333 CB ILE A 23 6.874 12.802 -3.698 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.315 11.549 -2.907 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.041 13.367 -4.498 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.404 11.799 -1.872 1.00 0.00 C ATOM 0 H ILE A 23 4.929 12.336 -2.265 1.00 0.00 H new ATOM 0 HA ILE A 23 7.031 14.172 -2.024 1.00 0.00 H new ATOM 0 HB ILE A 23 6.096 12.513 -4.405 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.444 11.129 -2.404 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.669 10.797 -3.612 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.439 12.594 -5.156 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.697 14.211 -5.096 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.823 13.701 -3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.648 10.864 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.294 12.188 -2.367 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.050 12.525 -1.140 1.00 0.00 H new ATOM 348 N GLU A 24 4.638 15.019 -4.078 1.00 0.00 N ATOM 349 CA GLU A 24 4.067 16.077 -4.878 1.00 0.00 C ATOM 350 C GLU A 24 3.804 17.298 -4.029 1.00 0.00 C ATOM 351 O GLU A 24 4.137 18.412 -4.409 1.00 0.00 O ATOM 352 CB GLU A 24 2.771 15.608 -5.503 1.00 0.00 C ATOM 353 CG GLU A 24 2.896 14.311 -6.233 1.00 0.00 C ATOM 354 CD GLU A 24 3.908 14.376 -7.367 1.00 0.00 C ATOM 355 OE1 GLU A 24 5.109 14.204 -7.121 1.00 0.00 O ATOM 356 OE2 GLU A 24 3.514 14.623 -8.526 1.00 0.00 O ATOM 0 H GLU A 24 4.032 14.205 -3.979 1.00 0.00 H new ATOM 0 HA GLU A 24 4.776 16.338 -5.663 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.017 15.505 -4.723 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.413 16.371 -6.194 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.190 13.530 -5.532 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.923 14.028 -6.635 1.00 0.00 H new ATOM 363 N CYS A 25 3.239 17.072 -2.869 1.00 0.00 N ATOM 364 CA CYS A 25 2.902 18.150 -1.947 1.00 0.00 C ATOM 365 C CYS A 25 4.158 18.839 -1.416 1.00 0.00 C ATOM 366 O CYS A 25 4.153 20.048 -1.184 1.00 0.00 O ATOM 367 CB CYS A 25 2.019 17.657 -0.793 1.00 0.00 C ATOM 368 SG CYS A 25 1.409 18.993 0.293 1.00 0.00 S ATOM 0 H CYS A 25 2.997 16.141 -2.530 1.00 0.00 H new ATOM 0 HA CYS A 25 2.326 18.885 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.166 17.119 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.586 16.945 -0.193 1.00 0.00 H new ATOM 373 N LEU A 26 5.249 18.078 -1.257 1.00 0.00 N ATOM 374 CA LEU A 26 6.532 18.659 -0.828 1.00 0.00 C ATOM 375 C LEU A 26 7.099 19.597 -1.886 1.00 0.00 C ATOM 376 O LEU A 26 7.939 20.449 -1.601 1.00 0.00 O ATOM 377 CB LEU A 26 7.572 17.587 -0.437 1.00 0.00 C ATOM 378 CG LEU A 26 7.562 17.084 1.025 1.00 0.00 C ATOM 379 CD1 LEU A 26 7.812 18.223 1.991 1.00 0.00 C ATOM 380 CD2 LEU A 26 6.280 16.358 1.378 1.00 0.00 C ATOM 0 H LEU A 26 5.272 17.071 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 26 6.318 19.239 0.070 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.430 16.726 -1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.564 17.987 -0.649 1.00 0.00 H new ATOM 0 HG LEU A 26 8.375 16.363 1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.800 17.843 3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.783 18.671 1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.033 18.976 1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.324 16.025 2.415 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.433 17.032 1.249 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.159 15.494 0.725 1.00 0.00 H new ATOM 392 N LYS A 27 6.648 19.436 -3.096 1.00 0.00 N ATOM 393 CA LYS A 27 7.035 20.311 -4.164 1.00 0.00 C ATOM 394 C LYS A 27 6.013 21.443 -4.266 1.00 0.00 C ATOM 395 O LYS A 27 6.359 22.628 -4.183 1.00 0.00 O ATOM 396 CB LYS A 27 7.158 19.519 -5.470 1.00 0.00 C ATOM 397 CG LYS A 27 8.266 18.468 -5.419 1.00 0.00 C ATOM 398 CD LYS A 27 8.315 17.588 -6.665 1.00 0.00 C ATOM 399 CE LYS A 27 7.102 16.680 -6.759 1.00 0.00 C ATOM 400 NZ LYS A 27 7.194 15.718 -7.877 1.00 0.00 N ATOM 0 H LYS A 27 6.002 18.695 -3.370 1.00 0.00 H new ATOM 0 HA LYS A 27 8.012 20.751 -3.966 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.208 19.030 -5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.354 20.208 -6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.227 18.968 -5.296 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.120 17.838 -4.542 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.368 18.217 -7.553 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.222 16.983 -6.648 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.990 16.133 -5.823 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.206 17.289 -6.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.333 15.135 -7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.291 16.236 -8.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.023 15.105 -7.740 1.00 0.00 H new ATOM 414 N GLY A 28 4.765 21.081 -4.399 1.00 0.00 N ATOM 415 CA GLY A 28 3.709 22.053 -4.448 1.00 0.00 C ATOM 416 C GLY A 28 2.706 21.719 -5.489 1.00 0.00 C ATOM 417 O GLY A 28 2.908 22.011 -6.670 1.00 0.00 O ATOM 0 H GLY A 28 4.455 20.112 -4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.220 22.109 -3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.130 23.038 -4.650 1.00 0.00 H new ATOM 421 N ILE A 29 1.628 21.117 -5.074 1.00 0.00 N ATOM 422 CA ILE A 29 0.601 20.738 -5.939 1.00 0.00 C ATOM 423 C ILE A 29 -0.683 21.075 -5.254 1.00 0.00 C ATOM 424 O ILE A 29 -0.864 20.815 -4.064 1.00 0.00 O ATOM 425 CB ILE A 29 0.648 19.204 -6.392 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.429 18.192 -5.239 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.937 18.871 -7.135 1.00 0.00 C ATOM 428 CD1 ILE A 29 -1.021 17.907 -4.899 1.00 0.00 C ATOM 0 H ILE A 29 1.456 20.880 -4.097 1.00 0.00 H new ATOM 0 HA ILE A 29 0.712 21.282 -6.877 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.199 19.095 -7.069 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.915 17.253 -5.504 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.928 18.569 -4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.929 17.820 -7.425 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.014 19.493 -8.027 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.791 19.061 -6.485 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.068 17.188 -4.081 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.513 18.832 -4.598 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.526 17.496 -5.773 1.00 0.00 H new ATOM 440 N GLY A 30 -1.448 21.785 -5.919 1.00 0.00 N ATOM 441 CA GLY A 30 -2.791 22.067 -5.479 1.00 0.00 C ATOM 442 C GLY A 30 -3.782 21.123 -6.133 1.00 0.00 C ATOM 443 O GLY A 30 -4.007 21.224 -7.343 1.00 0.00 O ATOM 0 H GLY A 30 -1.196 22.216 -6.808 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.851 21.970 -4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.049 23.098 -5.722 1.00 0.00 H new ATOM 447 N HIS A 31 -4.319 20.172 -5.340 1.00 0.00 N ATOM 448 CA HIS A 31 -5.338 19.187 -5.773 1.00 0.00 C ATOM 449 C HIS A 31 -4.985 18.433 -7.047 1.00 0.00 C ATOM 450 O HIS A 31 -5.309 18.875 -8.141 1.00 0.00 O ATOM 451 CB HIS A 31 -6.709 19.841 -5.913 1.00 0.00 C ATOM 452 CG HIS A 31 -7.394 20.125 -4.623 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.184 21.253 -3.872 1.00 0.00 N ATOM 454 CD2 HIS A 31 -8.314 19.396 -3.955 1.00 0.00 C ATOM 455 CE1 HIS A 31 -7.955 21.183 -2.793 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.670 20.067 -2.793 1.00 0.00 N ATOM 0 H HIS A 31 -4.053 20.064 -4.361 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.364 18.441 -4.979 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.597 20.775 -6.463 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.347 19.192 -6.513 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.710 18.443 -4.274 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.994 21.935 -2.019 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.341 19.765 -2.087 1.00 0.00 H new ATOM 464 N LYS A 32 -4.301 17.315 -6.918 1.00 0.00 N ATOM 465 CA LYS A 32 -3.958 16.531 -8.099 1.00 0.00 C ATOM 466 C LYS A 32 -4.381 15.068 -8.002 1.00 0.00 C ATOM 467 O LYS A 32 -4.280 14.324 -8.982 1.00 0.00 O ATOM 468 CB LYS A 32 -2.470 16.663 -8.470 1.00 0.00 C ATOM 469 CG LYS A 32 -2.064 18.046 -8.978 1.00 0.00 C ATOM 470 CD LYS A 32 -2.904 18.454 -10.199 1.00 0.00 C ATOM 471 CE LYS A 32 -2.505 19.804 -10.792 1.00 0.00 C ATOM 472 NZ LYS A 32 -2.574 20.916 -9.814 1.00 0.00 N ATOM 0 H LYS A 32 -3.975 16.930 -6.031 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.542 16.962 -8.912 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.867 16.420 -7.595 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.233 15.924 -9.236 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.191 18.781 -8.183 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.007 18.044 -9.244 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.809 17.687 -10.967 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.955 18.489 -9.911 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.490 19.736 -11.183 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.157 20.030 -11.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.929 21.772 -10.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.216 20.657 -9.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.625 21.101 -9.431 1.00 0.00 H new ATOM 486 N TYR A 33 -4.863 14.653 -6.845 1.00 0.00 N ATOM 487 CA TYR A 33 -5.300 13.275 -6.643 1.00 0.00 C ATOM 488 C TYR A 33 -6.483 13.299 -5.686 1.00 0.00 C ATOM 489 O TYR A 33 -6.520 14.158 -4.792 1.00 0.00 O ATOM 490 CB TYR A 33 -4.172 12.376 -6.054 1.00 0.00 C ATOM 491 CG TYR A 33 -2.887 12.311 -6.869 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.882 13.273 -6.725 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.679 11.289 -7.782 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.728 13.208 -7.468 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.522 11.221 -8.525 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.551 12.181 -8.364 1.00 0.00 C ATOM 497 OH TYR A 33 0.592 12.122 -9.119 1.00 0.00 O ATOM 0 H TYR A 33 -4.964 15.250 -6.024 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.573 12.849 -7.609 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.929 12.737 -5.055 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.561 11.364 -5.941 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.015 14.079 -6.019 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.438 10.532 -7.913 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.037 13.961 -7.348 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.378 10.417 -9.231 1.00 0.00 H new ATOM 0 HH TYR A 33 0.560 11.334 -9.701 1.00 0.00 H new ATOM 507 N PRO A 34 -7.449 12.359 -5.838 1.00 0.00 N ATOM 508 CA PRO A 34 -8.677 12.305 -5.003 1.00 0.00 C ATOM 509 C PRO A 34 -8.356 12.340 -3.512 1.00 0.00 C ATOM 510 O PRO A 34 -8.878 13.149 -2.751 1.00 0.00 O ATOM 511 CB PRO A 34 -9.276 10.935 -5.342 1.00 0.00 C ATOM 512 CG PRO A 34 -8.736 10.564 -6.676 1.00 0.00 C ATOM 513 CD PRO A 34 -7.428 11.281 -6.855 1.00 0.00 C ATOM 0 HA PRO A 34 -9.333 13.153 -5.200 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.002 10.194 -4.591 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.365 10.981 -5.362 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.593 9.486 -6.744 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.436 10.843 -7.463 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.584 10.609 -6.702 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.334 11.688 -7.862 1.00 0.00 H new ATOM 521 N PHE A 35 -7.421 11.517 -3.159 1.00 0.00 N ATOM 522 CA PHE A 35 -6.997 11.286 -1.801 1.00 0.00 C ATOM 523 C PHE A 35 -5.837 12.199 -1.405 1.00 0.00 C ATOM 524 O PHE A 35 -5.192 12.003 -0.379 1.00 0.00 O ATOM 525 CB PHE A 35 -6.595 9.814 -1.677 1.00 0.00 C ATOM 526 CG PHE A 35 -5.622 9.366 -2.739 1.00 0.00 C ATOM 527 CD1 PHE A 35 -6.080 8.883 -3.961 1.00 0.00 C ATOM 528 CD2 PHE A 35 -4.265 9.435 -2.523 1.00 0.00 C ATOM 529 CE1 PHE A 35 -5.200 8.486 -4.930 1.00 0.00 C ATOM 530 CE2 PHE A 35 -3.377 9.038 -3.488 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.840 8.560 -4.699 1.00 0.00 C ATOM 0 H PHE A 35 -6.903 10.958 -3.837 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.818 11.516 -1.122 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.151 9.648 -0.695 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.490 9.195 -1.731 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.142 8.821 -4.146 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.894 9.807 -1.579 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.568 8.115 -5.875 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -2.315 9.099 -3.302 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.142 8.246 -5.461 1.00 0.00 H new ATOM 541 N CYS A 36 -5.577 13.189 -2.198 1.00 0.00 N ATOM 542 CA CYS A 36 -4.489 14.079 -1.921 1.00 0.00 C ATOM 543 C CYS A 36 -4.967 15.286 -1.191 1.00 0.00 C ATOM 544 O CYS A 36 -5.712 16.112 -1.732 1.00 0.00 O ATOM 545 CB CYS A 36 -3.754 14.474 -3.188 1.00 0.00 C ATOM 546 SG CYS A 36 -2.370 15.616 -2.943 1.00 0.00 S ATOM 0 H CYS A 36 -6.103 13.404 -3.045 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.783 13.547 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.380 13.571 -3.670 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.466 14.931 -3.876 1.00 0.00 H new ATOM 551 N HIS A 37 -4.578 15.369 0.045 1.00 0.00 N ATOM 552 CA HIS A 37 -4.885 16.499 0.852 1.00 0.00 C ATOM 553 C HIS A 37 -3.599 17.214 1.176 1.00 0.00 C ATOM 554 O HIS A 37 -3.033 17.049 2.263 1.00 0.00 O ATOM 555 CB HIS A 37 -5.647 16.116 2.137 1.00 0.00 C ATOM 556 CG HIS A 37 -6.986 15.463 1.913 1.00 0.00 C ATOM 557 ND1 HIS A 37 -8.196 16.098 2.096 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.288 14.196 1.540 1.00 0.00 C ATOM 559 CE1 HIS A 37 -9.174 15.219 1.831 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.672 14.045 1.489 1.00 0.00 N ATOM 0 H HIS A 37 -4.036 14.648 0.520 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.552 17.157 0.295 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.024 15.441 2.723 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.794 17.015 2.736 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -6.568 13.423 1.317 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -10.229 15.441 1.889 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -9.191 13.203 1.239 1.00 0.00 H new ATOM 568 N CYS A 38 -3.082 17.922 0.187 1.00 0.00 N ATOM 569 CA CYS A 38 -1.866 18.701 0.354 1.00 0.00 C ATOM 570 C CYS A 38 -2.167 19.880 1.279 1.00 0.00 C ATOM 571 O CYS A 38 -3.330 20.145 1.589 1.00 0.00 O ATOM 572 CB CYS A 38 -1.328 19.175 -1.018 1.00 0.00 C ATOM 573 SG CYS A 38 0.255 20.103 -0.953 1.00 0.00 S ATOM 0 H CYS A 38 -3.489 17.974 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.087 18.086 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.195 18.304 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.082 19.806 -1.489 1.00 0.00 H new