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 32 LYS NZ :NH3+ -172:sc= 1.45 (180deg=0.11) USER MOD Set 1.2: A 33 TYR OH : rot 62:sc= 1.87 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -160:sc= 0.0327 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.2 USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= -0.0138 (180deg=-0.173) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 0.398 (180deg=0.364) USER MOD Single : A 31 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.22) USER MOD Single : A 37 HIS : no HD1:sc=-0.00392 X(o=-0.0039,f=0) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 -4.643 -6.898 -7.870 1.00 0.00 N ATOM 41 CA GLY A 4 -3.933 -5.657 -7.922 1.00 0.00 C ATOM 42 C GLY A 4 -4.307 -4.866 -6.725 1.00 0.00 C ATOM 43 O GLY A 4 -5.169 -3.988 -6.786 1.00 0.00 O ATOM 0 HA2 GLY A 4 -2.858 -5.834 -7.942 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.183 -5.112 -8.832 1.00 0.00 H new ATOM 47 N THR A 5 -3.683 -5.181 -5.642 1.00 0.00 N ATOM 48 CA THR A 5 -4.054 -4.643 -4.383 1.00 0.00 C ATOM 49 C THR A 5 -3.222 -3.415 -4.032 1.00 0.00 C ATOM 50 O THR A 5 -2.014 -3.508 -3.776 1.00 0.00 O ATOM 51 CB THR A 5 -3.870 -5.725 -3.306 1.00 0.00 C ATOM 52 OG1 THR A 5 -4.466 -6.954 -3.777 1.00 0.00 O ATOM 53 CG2 THR A 5 -4.536 -5.315 -1.999 1.00 0.00 C ATOM 0 H THR A 5 -2.893 -5.826 -5.608 1.00 0.00 H new ATOM 0 HA THR A 5 -5.097 -4.331 -4.432 1.00 0.00 H new ATOM 0 HB THR A 5 -2.804 -5.859 -3.121 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.354 -7.653 -3.099 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.390 -6.098 -1.255 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.092 -4.387 -1.640 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.603 -5.166 -2.165 1.00 0.00 H new ATOM 61 N PHE A 6 -3.863 -2.274 -4.068 1.00 0.00 N ATOM 62 CA PHE A 6 -3.256 -1.048 -3.637 1.00 0.00 C ATOM 63 C PHE A 6 -3.565 -0.905 -2.171 1.00 0.00 C ATOM 64 O PHE A 6 -4.739 -0.782 -1.781 1.00 0.00 O ATOM 65 CB PHE A 6 -3.807 0.157 -4.421 1.00 0.00 C ATOM 66 CG PHE A 6 -3.539 0.101 -5.901 1.00 0.00 C ATOM 67 CD1 PHE A 6 -2.321 0.509 -6.410 1.00 0.00 C ATOM 68 CD2 PHE A 6 -4.504 -0.364 -6.780 1.00 0.00 C ATOM 69 CE1 PHE A 6 -2.069 0.456 -7.763 1.00 0.00 C ATOM 70 CE2 PHE A 6 -4.257 -0.422 -8.135 1.00 0.00 C ATOM 71 CZ PHE A 6 -3.038 -0.012 -8.628 1.00 0.00 C ATOM 0 H PHE A 6 -4.823 -2.173 -4.398 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.181 -1.073 -3.816 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.883 0.221 -4.260 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.370 1.070 -4.018 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.557 0.874 -5.739 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.462 -0.685 -6.399 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.113 0.781 -8.147 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.018 -0.788 -8.809 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.841 -0.057 -9.689 1.00 0.00 H new ATOM 81 N THR A 7 -2.562 -0.982 -1.360 1.00 0.00 N ATOM 82 CA THR A 7 -2.758 -0.942 0.038 1.00 0.00 C ATOM 83 C THR A 7 -2.709 0.468 0.584 1.00 0.00 C ATOM 84 O THR A 7 -2.027 1.351 0.042 1.00 0.00 O ATOM 85 CB THR A 7 -1.765 -1.872 0.751 1.00 0.00 C ATOM 86 OG1 THR A 7 -0.467 -1.738 0.158 1.00 0.00 O ATOM 87 CG2 THR A 7 -2.220 -3.318 0.639 1.00 0.00 C ATOM 0 H THR A 7 -1.589 -1.074 -1.654 1.00 0.00 H new ATOM 0 HA THR A 7 -3.764 -1.309 0.241 1.00 0.00 H new ATOM 0 HB THR A 7 -1.720 -1.593 1.804 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.075 -2.525 0.376 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.506 -3.965 1.149 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.202 -3.427 1.100 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.279 -3.601 -0.412 1.00 0.00 H new ATOM 95 N SER A 8 -3.520 0.692 1.571 1.00 0.00 N ATOM 96 CA SER A 8 -3.569 1.927 2.271 1.00 0.00 C ATOM 97 C SER A 8 -3.342 1.654 3.754 1.00 0.00 C ATOM 98 O SER A 8 -4.289 1.448 4.513 1.00 0.00 O ATOM 99 CB SER A 8 -4.917 2.581 2.023 1.00 0.00 C ATOM 100 OG SER A 8 -5.155 2.668 0.620 1.00 0.00 O ATOM 0 H SER A 8 -4.182 -0.002 1.917 1.00 0.00 H new ATOM 0 HA SER A 8 -2.793 2.608 1.922 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.707 2.002 2.501 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.937 3.576 2.468 1.00 0.00 H new ATOM 0 HG SER A 8 -6.026 3.089 0.461 1.00 0.00 H new ATOM 106 N ASP A 9 -2.064 1.474 4.092 1.00 0.00 N ATOM 107 CA ASP A 9 -1.536 1.193 5.451 1.00 0.00 C ATOM 108 C ASP A 9 -1.719 -0.264 5.822 1.00 0.00 C ATOM 109 O ASP A 9 -1.061 -0.780 6.730 1.00 0.00 O ATOM 110 CB ASP A 9 -2.104 2.135 6.529 1.00 0.00 C ATOM 111 CG ASP A 9 -1.574 1.855 7.927 1.00 0.00 C ATOM 112 OD1 ASP A 9 -0.410 2.211 8.230 1.00 0.00 O ATOM 113 OD2 ASP A 9 -2.306 1.263 8.750 1.00 0.00 O ATOM 0 H ASP A 9 -1.320 1.521 3.396 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.466 1.397 5.414 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.868 3.165 6.260 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.191 2.049 6.538 1.00 0.00 H new ATOM 118 N LEU A 10 -2.570 -0.936 5.062 1.00 0.00 N ATOM 119 CA LEU A 10 -2.894 -2.332 5.269 1.00 0.00 C ATOM 120 C LEU A 10 -1.623 -3.182 5.238 1.00 0.00 C ATOM 121 O LEU A 10 -1.436 -4.040 6.084 1.00 0.00 O ATOM 122 CB LEU A 10 -3.929 -2.761 4.184 1.00 0.00 C ATOM 123 CG LEU A 10 -4.569 -4.174 4.251 1.00 0.00 C ATOM 124 CD1 LEU A 10 -5.785 -4.215 3.346 1.00 0.00 C ATOM 125 CD2 LEU A 10 -3.602 -5.262 3.801 1.00 0.00 C ATOM 0 H LEU A 10 -3.061 -0.517 4.272 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.341 -2.484 6.251 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.741 -2.034 4.202 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.441 -2.670 3.214 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.841 -4.362 5.290 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.238 -5.206 3.390 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.509 -3.470 3.676 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.483 -3.999 2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.092 -6.233 3.864 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.298 -5.075 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.723 -5.257 4.445 1.00 0.00 H new ATOM 137 N SER A 11 -0.750 -2.940 4.285 1.00 0.00 N ATOM 138 CA SER A 11 0.520 -3.619 4.297 1.00 0.00 C ATOM 139 C SER A 11 1.673 -2.658 4.552 1.00 0.00 C ATOM 140 O SER A 11 2.729 -3.076 5.002 1.00 0.00 O ATOM 141 CB SER A 11 0.716 -4.367 2.988 1.00 0.00 C ATOM 142 OG SER A 11 -0.338 -5.295 2.803 1.00 0.00 O ATOM 0 H SER A 11 -0.893 -2.293 3.510 1.00 0.00 H new ATOM 0 HA SER A 11 0.515 -4.334 5.119 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.743 -3.663 2.157 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.674 -4.887 2.996 1.00 0.00 H new ATOM 0 HG SER A 11 -0.208 -5.773 1.957 1.00 0.00 H new ATOM 148 N LYS A 12 1.412 -1.360 4.351 1.00 0.00 N ATOM 149 CA LYS A 12 2.417 -0.299 4.420 1.00 0.00 C ATOM 150 C LYS A 12 3.744 -0.702 3.760 1.00 0.00 C ATOM 151 O LYS A 12 4.792 -0.824 4.404 1.00 0.00 O ATOM 152 CB LYS A 12 2.593 0.274 5.795 1.00 0.00 C ATOM 153 CG LYS A 12 3.350 1.581 5.787 1.00 0.00 C ATOM 154 CD LYS A 12 3.450 2.178 7.154 1.00 0.00 C ATOM 155 CE LYS A 12 4.146 3.531 7.107 1.00 0.00 C ATOM 156 NZ LYS A 12 5.538 3.429 6.613 1.00 0.00 N ATOM 0 H LYS A 12 0.478 -1.014 4.132 1.00 0.00 H new ATOM 0 HA LYS A 12 2.018 0.522 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.614 0.428 6.248 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.124 -0.445 6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.351 1.418 5.388 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.852 2.284 5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.453 2.292 7.579 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.001 1.504 7.810 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.582 4.205 6.462 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.148 3.971 8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.030 4.332 6.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.033 2.670 7.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.530 3.213 5.596 1.00 0.00 H new ATOM 170 N GLN A 13 3.637 -1.016 2.506 1.00 0.00 N ATOM 171 CA GLN A 13 4.761 -1.466 1.689 1.00 0.00 C ATOM 172 C GLN A 13 4.726 -0.753 0.350 1.00 0.00 C ATOM 173 O GLN A 13 5.446 0.223 0.137 1.00 0.00 O ATOM 174 CB GLN A 13 4.720 -2.985 1.470 1.00 0.00 C ATOM 175 CG GLN A 13 4.793 -3.807 2.739 1.00 0.00 C ATOM 176 CD GLN A 13 4.670 -5.280 2.480 1.00 0.00 C ATOM 177 OE1 GLN A 13 4.021 -5.707 1.519 1.00 0.00 O ATOM 178 NE2 GLN A 13 5.277 -6.071 3.318 1.00 0.00 N ATOM 0 H GLN A 13 2.755 -0.971 1.996 1.00 0.00 H new ATOM 0 HA GLN A 13 5.686 -1.227 2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.801 -3.238 0.941 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.549 -3.268 0.821 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.739 -3.608 3.242 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.999 -3.493 3.417 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.803 -5.679 4.099 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.226 -7.082 3.193 1.00 0.00 H new ATOM 234 N GLU A 17 -1.579 5.739 -1.664 1.00 0.00 N ATOM 235 CA GLU A 17 -1.980 6.877 -1.015 1.00 0.00 C ATOM 236 C GLU A 17 -0.967 7.303 0.007 1.00 0.00 C ATOM 237 O GLU A 17 -0.118 6.534 0.466 1.00 0.00 O ATOM 238 CB GLU A 17 -3.440 6.794 -0.505 1.00 0.00 C ATOM 239 CG GLU A 17 -3.806 5.594 0.355 1.00 0.00 C ATOM 240 CD GLU A 17 -3.223 5.627 1.741 1.00 0.00 C ATOM 241 OE1 GLU A 17 -3.769 6.347 2.610 1.00 0.00 O ATOM 242 OE2 GLU A 17 -2.261 4.914 2.005 1.00 0.00 O ATOM 0 HA GLU A 17 -2.014 7.689 -1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.650 7.697 0.068 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.102 6.804 -1.371 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.892 5.534 0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.471 4.686 -0.146 1.00 0.00 H new ATOM 249 N ALA A 18 -1.019 8.543 0.225 1.00 0.00 N ATOM 250 CA ALA A 18 -0.131 9.353 1.082 1.00 0.00 C ATOM 251 C ALA A 18 1.350 9.302 0.662 1.00 0.00 C ATOM 252 O ALA A 18 2.188 9.870 1.330 1.00 0.00 O ATOM 253 CB ALA A 18 -0.274 8.971 2.553 1.00 0.00 C ATOM 0 H ALA A 18 -1.739 9.118 -0.213 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.461 10.383 0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.394 9.587 3.155 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.304 9.133 2.872 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.015 7.920 2.683 1.00 0.00 H new ATOM 259 N VAL A 19 1.669 8.630 -0.440 1.00 0.00 N ATOM 260 CA VAL A 19 2.996 8.709 -1.010 1.00 0.00 C ATOM 261 C VAL A 19 2.927 9.458 -2.335 1.00 0.00 C ATOM 262 O VAL A 19 3.744 10.332 -2.634 1.00 0.00 O ATOM 263 CB VAL A 19 3.699 7.336 -1.146 1.00 0.00 C ATOM 264 CG1 VAL A 19 3.863 6.683 0.210 1.00 0.00 C ATOM 265 CG2 VAL A 19 2.971 6.417 -2.078 1.00 0.00 C ATOM 0 H VAL A 19 1.023 8.028 -0.950 1.00 0.00 H new ATOM 0 HA VAL A 19 3.625 9.265 -0.314 1.00 0.00 H new ATOM 0 HB VAL A 19 4.684 7.523 -1.574 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.359 5.720 0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.465 7.325 0.853 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.883 6.534 0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.502 5.467 -2.141 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.962 6.245 -1.704 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.919 6.870 -3.068 1.00 0.00 H new ATOM 275 N ARG A 20 1.863 9.153 -3.094 1.00 0.00 N ATOM 276 CA ARG A 20 1.590 9.790 -4.372 1.00 0.00 C ATOM 277 C ARG A 20 1.139 11.216 -4.206 1.00 0.00 C ATOM 278 O ARG A 20 0.994 11.929 -5.157 1.00 0.00 O ATOM 279 CB ARG A 20 0.568 8.990 -5.168 1.00 0.00 C ATOM 280 CG ARG A 20 1.121 7.775 -5.909 1.00 0.00 C ATOM 281 CD ARG A 20 2.036 8.167 -7.078 1.00 0.00 C ATOM 282 NE ARG A 20 3.307 8.770 -6.659 1.00 0.00 N ATOM 283 CZ ARG A 20 3.789 9.946 -7.095 1.00 0.00 C ATOM 284 NH1 ARG A 20 3.082 10.696 -7.941 1.00 0.00 N ATOM 285 NH2 ARG A 20 4.981 10.359 -6.694 1.00 0.00 N ATOM 0 H ARG A 20 1.170 8.453 -2.829 1.00 0.00 H new ATOM 0 HA ARG A 20 2.526 9.809 -4.930 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.215 8.654 -4.488 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.097 9.654 -5.893 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.677 7.149 -5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.293 7.175 -6.285 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.245 7.280 -7.677 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.506 8.869 -7.722 1.00 0.00 H new ATOM 0 HE ARG A 20 3.870 8.255 -5.982 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.168 10.378 -8.262 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.456 11.587 -8.267 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.531 9.785 -6.055 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.349 11.251 -7.024 1.00 0.00 H new ATOM 299 N CYS A 21 0.858 11.593 -2.998 1.00 0.00 N ATOM 300 CA CYS A 21 0.562 12.968 -2.704 1.00 0.00 C ATOM 301 C CYS A 21 1.758 13.581 -2.014 1.00 0.00 C ATOM 302 O CYS A 21 2.110 14.699 -2.267 1.00 0.00 O ATOM 303 CB CYS A 21 -0.688 13.102 -1.840 1.00 0.00 C ATOM 304 SG CYS A 21 -1.109 14.825 -1.390 1.00 0.00 S ATOM 0 H CYS A 21 0.826 10.968 -2.193 1.00 0.00 H new ATOM 0 HA CYS A 21 0.359 13.496 -3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.532 12.661 -2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.548 12.524 -0.927 1.00 0.00 H new ATOM 309 N PHE A 22 2.426 12.772 -1.214 1.00 0.00 N ATOM 310 CA PHE A 22 3.553 13.168 -0.373 1.00 0.00 C ATOM 311 C PHE A 22 4.658 13.845 -1.183 1.00 0.00 C ATOM 312 O PHE A 22 4.999 15.004 -0.953 1.00 0.00 O ATOM 313 CB PHE A 22 4.095 11.906 0.277 1.00 0.00 C ATOM 314 CG PHE A 22 5.128 12.107 1.315 1.00 0.00 C ATOM 315 CD1 PHE A 22 4.756 12.455 2.589 1.00 0.00 C ATOM 316 CD2 PHE A 22 6.462 11.924 1.029 1.00 0.00 C ATOM 317 CE1 PHE A 22 5.692 12.627 3.570 1.00 0.00 C ATOM 318 CE2 PHE A 22 7.417 12.097 2.005 1.00 0.00 C ATOM 319 CZ PHE A 22 7.031 12.451 3.283 1.00 0.00 C ATOM 0 H PHE A 22 2.194 11.783 -1.125 1.00 0.00 H new ATOM 0 HA PHE A 22 3.215 13.890 0.370 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.261 11.363 0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.511 11.268 -0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.710 12.595 2.820 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.762 11.642 0.030 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.385 12.900 4.569 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.462 11.957 1.773 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.774 12.590 4.055 1.00 0.00 H new ATOM 329 N ILE A 23 5.158 13.128 -2.164 1.00 0.00 N ATOM 330 CA ILE A 23 6.270 13.582 -2.997 1.00 0.00 C ATOM 331 C ILE A 23 5.853 14.789 -3.874 1.00 0.00 C ATOM 332 O ILE A 23 6.675 15.603 -4.296 1.00 0.00 O ATOM 333 CB ILE A 23 6.783 12.387 -3.873 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.240 11.222 -2.973 1.00 0.00 C ATOM 335 CG2 ILE A 23 7.916 12.796 -4.797 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.415 11.552 -2.059 1.00 0.00 C ATOM 0 H ILE A 23 4.807 12.204 -2.416 1.00 0.00 H new ATOM 0 HA ILE A 23 7.083 13.922 -2.355 1.00 0.00 H new ATOM 0 HB ILE A 23 5.948 12.065 -4.496 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.398 10.902 -2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.514 10.377 -3.605 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.237 11.935 -5.383 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.572 13.583 -5.468 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.754 13.164 -4.205 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.669 10.676 -1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.275 11.842 -2.662 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.142 12.374 -1.398 1.00 0.00 H new ATOM 348 N GLU A 24 4.578 14.926 -4.078 1.00 0.00 N ATOM 349 CA GLU A 24 4.031 15.973 -4.919 1.00 0.00 C ATOM 350 C GLU A 24 3.753 17.212 -4.073 1.00 0.00 C ATOM 351 O GLU A 24 3.956 18.349 -4.501 1.00 0.00 O ATOM 352 CB GLU A 24 2.749 15.455 -5.532 1.00 0.00 C ATOM 353 CG GLU A 24 2.890 14.073 -6.130 1.00 0.00 C ATOM 354 CD GLU A 24 3.764 14.006 -7.356 1.00 0.00 C ATOM 355 OE1 GLU A 24 4.906 14.522 -7.349 1.00 0.00 O ATOM 356 OE2 GLU A 24 3.343 13.385 -8.341 1.00 0.00 O ATOM 0 H GLU A 24 3.873 14.314 -3.666 1.00 0.00 H new ATOM 0 HA GLU A 24 4.735 16.245 -5.705 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.971 15.436 -4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.419 16.147 -6.307 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.297 13.403 -5.372 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.899 13.699 -6.386 1.00 0.00 H new ATOM 363 N CYS A 25 3.326 16.966 -2.862 1.00 0.00 N ATOM 364 CA CYS A 25 3.033 17.993 -1.878 1.00 0.00 C ATOM 365 C CYS A 25 4.329 18.645 -1.444 1.00 0.00 C ATOM 366 O CYS A 25 4.362 19.829 -1.075 1.00 0.00 O ATOM 367 CB CYS A 25 2.329 17.354 -0.678 1.00 0.00 C ATOM 368 SG CYS A 25 1.698 18.526 0.563 1.00 0.00 S ATOM 0 H CYS A 25 3.166 16.020 -2.516 1.00 0.00 H new ATOM 0 HA CYS A 25 2.379 18.752 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.496 16.753 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.025 16.672 -0.190 1.00 0.00 H new ATOM 373 N LEU A 26 5.403 17.859 -1.514 1.00 0.00 N ATOM 374 CA LEU A 26 6.742 18.315 -1.225 1.00 0.00 C ATOM 375 C LEU A 26 7.119 19.380 -2.258 1.00 0.00 C ATOM 376 O LEU A 26 7.742 20.390 -1.926 1.00 0.00 O ATOM 377 CB LEU A 26 7.702 17.092 -1.250 1.00 0.00 C ATOM 378 CG LEU A 26 9.142 17.253 -0.699 1.00 0.00 C ATOM 379 CD1 LEU A 26 9.765 15.881 -0.517 1.00 0.00 C ATOM 380 CD2 LEU A 26 10.026 18.074 -1.634 1.00 0.00 C ATOM 0 H LEU A 26 5.355 16.875 -1.778 1.00 0.00 H new ATOM 0 HA LEU A 26 6.813 18.767 -0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.224 16.288 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.781 16.758 -2.284 1.00 0.00 H new ATOM 0 HG LEU A 26 9.074 17.780 0.253 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.778 15.990 -0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.168 15.301 0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.797 15.366 -1.477 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.025 18.161 -1.207 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.087 17.580 -2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.598 19.068 -1.760 1.00 0.00 H new ATOM 392 N LYS A 27 6.673 19.175 -3.492 1.00 0.00 N ATOM 393 CA LYS A 27 6.921 20.130 -4.563 1.00 0.00 C ATOM 394 C LYS A 27 6.024 21.337 -4.340 1.00 0.00 C ATOM 395 O LYS A 27 6.492 22.467 -4.241 1.00 0.00 O ATOM 396 CB LYS A 27 6.621 19.515 -5.936 1.00 0.00 C ATOM 397 CG LYS A 27 7.411 18.261 -6.261 1.00 0.00 C ATOM 398 CD LYS A 27 7.046 17.737 -7.642 1.00 0.00 C ATOM 399 CE LYS A 27 7.789 16.455 -7.977 1.00 0.00 C ATOM 400 NZ LYS A 27 7.443 15.352 -7.056 1.00 0.00 N ATOM 0 H LYS A 27 6.137 18.354 -3.775 1.00 0.00 H new ATOM 0 HA LYS A 27 7.972 20.419 -4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.558 19.281 -5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.821 20.262 -6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.479 18.477 -6.219 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.211 17.495 -5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.972 17.557 -7.690 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.276 18.496 -8.390 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.556 16.159 -9.000 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.863 16.638 -7.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.921 14.481 -7.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.751 15.595 -6.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.414 15.203 -7.064 1.00 0.00 H new ATOM 414 N GLY A 28 4.740 21.072 -4.229 1.00 0.00 N ATOM 415 CA GLY A 28 3.784 22.107 -3.956 1.00 0.00 C ATOM 416 C GLY A 28 2.622 22.054 -4.867 1.00 0.00 C ATOM 417 O GLY A 28 2.416 22.959 -5.677 1.00 0.00 O ATOM 0 H GLY A 28 4.338 20.139 -4.326 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.439 22.017 -2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.269 23.079 -4.046 1.00 0.00 H new ATOM 421 N ILE A 29 1.861 21.028 -4.759 1.00 0.00 N ATOM 422 CA ILE A 29 0.701 20.899 -5.496 1.00 0.00 C ATOM 423 C ILE A 29 -0.344 20.508 -4.534 1.00 0.00 C ATOM 424 O ILE A 29 -0.096 19.739 -3.607 1.00 0.00 O ATOM 425 CB ILE A 29 0.780 19.920 -6.748 1.00 0.00 C ATOM 426 CG1 ILE A 29 1.158 18.463 -6.405 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.697 20.460 -7.826 1.00 0.00 C ATOM 428 CD1 ILE A 29 0.016 17.613 -5.870 1.00 0.00 C ATOM 0 H ILE A 29 2.050 20.245 -4.134 1.00 0.00 H new ATOM 0 HA ILE A 29 0.483 21.851 -5.980 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.241 19.884 -7.127 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.557 17.987 -7.300 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.959 18.475 -5.666 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.724 19.763 -8.664 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.326 21.426 -8.169 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.702 20.581 -7.422 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.379 16.607 -5.658 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.371 18.059 -4.954 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.779 17.563 -6.614 1.00 0.00 H new ATOM 440 N GLY A 30 -1.386 21.166 -4.650 1.00 0.00 N ATOM 441 CA GLY A 30 -2.589 20.897 -3.888 1.00 0.00 C ATOM 442 C GLY A 30 -3.257 19.564 -4.253 1.00 0.00 C ATOM 443 O GLY A 30 -2.612 18.524 -4.354 1.00 0.00 O ATOM 0 H GLY A 30 -1.478 21.952 -5.294 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.344 20.893 -2.826 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.300 21.707 -4.048 1.00 0.00 H new ATOM 447 N HIS A 31 -4.536 19.595 -4.462 1.00 0.00 N ATOM 448 CA HIS A 31 -5.293 18.381 -4.707 1.00 0.00 C ATOM 449 C HIS A 31 -5.225 17.967 -6.172 1.00 0.00 C ATOM 450 O HIS A 31 -6.064 18.354 -6.988 1.00 0.00 O ATOM 451 CB HIS A 31 -6.759 18.513 -4.244 1.00 0.00 C ATOM 452 CG HIS A 31 -6.943 18.727 -2.759 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.670 17.884 -1.943 1.00 0.00 N ATOM 454 CD2 HIS A 31 -6.510 19.731 -1.955 1.00 0.00 C ATOM 455 CE1 HIS A 31 -7.660 18.384 -0.707 1.00 0.00 C ATOM 456 NE2 HIS A 31 -6.967 19.510 -0.655 1.00 0.00 N ATOM 0 H HIS A 31 -5.093 20.450 -4.470 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.829 17.595 -4.112 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.219 19.346 -4.776 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.299 17.612 -4.536 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.907 20.569 -2.271 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.153 17.930 0.140 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.801 20.095 0.164 1.00 0.00 H new ATOM 464 N LYS A 32 -4.173 17.269 -6.517 1.00 0.00 N ATOM 465 CA LYS A 32 -4.014 16.728 -7.860 1.00 0.00 C ATOM 466 C LYS A 32 -4.627 15.327 -7.928 1.00 0.00 C ATOM 467 O LYS A 32 -5.266 14.953 -8.904 1.00 0.00 O ATOM 468 CB LYS A 32 -2.522 16.707 -8.241 1.00 0.00 C ATOM 469 CG LYS A 32 -2.201 16.137 -9.620 1.00 0.00 C ATOM 470 CD LYS A 32 -0.704 16.214 -9.907 1.00 0.00 C ATOM 471 CE LYS A 32 -0.340 15.582 -11.249 1.00 0.00 C ATOM 472 NZ LYS A 32 -0.601 14.120 -11.285 1.00 0.00 N ATOM 0 H LYS A 32 -3.401 17.056 -5.885 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.536 17.362 -8.577 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.138 17.726 -8.191 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.983 16.126 -7.493 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.533 15.100 -9.675 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.750 16.689 -10.383 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.388 17.257 -9.901 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.157 15.711 -9.110 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.910 16.068 -12.041 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.714 15.764 -11.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.213 13.720 -12.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.147 13.666 -10.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.626 13.949 -11.250 1.00 0.00 H new ATOM 486 N TYR A 33 -4.477 14.596 -6.856 1.00 0.00 N ATOM 487 CA TYR A 33 -4.956 13.223 -6.767 1.00 0.00 C ATOM 488 C TYR A 33 -6.145 13.214 -5.828 1.00 0.00 C ATOM 489 O TYR A 33 -6.225 14.087 -4.959 1.00 0.00 O ATOM 490 CB TYR A 33 -3.834 12.295 -6.222 1.00 0.00 C ATOM 491 CG TYR A 33 -2.535 12.383 -7.000 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.655 13.439 -6.795 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.206 11.442 -7.960 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.501 13.556 -7.515 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.047 11.559 -8.698 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.199 12.621 -8.468 1.00 0.00 C ATOM 497 OH TYR A 33 0.931 12.761 -9.227 1.00 0.00 O ATOM 0 H TYR A 33 -4.017 14.929 -6.009 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.244 12.855 -7.752 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.640 12.548 -5.180 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.188 11.264 -6.239 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.889 14.184 -6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.866 10.605 -8.134 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.170 14.382 -7.334 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.805 10.824 -9.451 1.00 0.00 H new ATOM 0 HH TYR A 33 1.720 12.741 -8.646 1.00 0.00 H new ATOM 507 N PRO A 34 -7.094 12.273 -5.994 1.00 0.00 N ATOM 508 CA PRO A 34 -8.307 12.169 -5.141 1.00 0.00 C ATOM 509 C PRO A 34 -7.971 12.159 -3.644 1.00 0.00 C ATOM 510 O PRO A 34 -8.536 12.900 -2.850 1.00 0.00 O ATOM 511 CB PRO A 34 -8.908 10.800 -5.543 1.00 0.00 C ATOM 512 CG PRO A 34 -7.898 10.150 -6.438 1.00 0.00 C ATOM 513 CD PRO A 34 -7.105 11.252 -7.051 1.00 0.00 C ATOM 0 HA PRO A 34 -8.975 13.017 -5.288 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.102 10.186 -4.663 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.860 10.928 -6.058 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.254 9.477 -5.872 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.388 9.551 -7.206 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.097 10.929 -7.311 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.567 11.622 -7.966 1.00 0.00 H new ATOM 521 N PHE A 35 -6.996 11.362 -3.312 1.00 0.00 N ATOM 522 CA PHE A 35 -6.561 11.142 -1.949 1.00 0.00 C ATOM 523 C PHE A 35 -5.489 12.132 -1.520 1.00 0.00 C ATOM 524 O PHE A 35 -4.964 12.045 -0.411 1.00 0.00 O ATOM 525 CB PHE A 35 -6.040 9.708 -1.813 1.00 0.00 C ATOM 526 CG PHE A 35 -5.051 9.345 -2.885 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.705 9.607 -2.731 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.486 8.774 -4.062 1.00 0.00 C ATOM 529 CE1 PHE A 35 -2.814 9.298 -3.729 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.614 8.468 -5.063 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.268 8.726 -4.904 1.00 0.00 C ATOM 0 H PHE A 35 -6.462 10.828 -3.997 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.417 11.295 -1.292 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.571 9.587 -0.836 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.881 9.015 -1.851 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.349 10.059 -1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.538 8.565 -4.193 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.761 9.501 -3.597 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.976 8.024 -5.979 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.572 8.483 -5.693 1.00 0.00 H new ATOM 541 N CYS A 36 -5.169 13.064 -2.372 1.00 0.00 N ATOM 542 CA CYS A 36 -4.119 14.004 -2.072 1.00 0.00 C ATOM 543 C CYS A 36 -4.674 15.170 -1.336 1.00 0.00 C ATOM 544 O CYS A 36 -5.424 15.960 -1.890 1.00 0.00 O ATOM 545 CB CYS A 36 -3.388 14.452 -3.334 1.00 0.00 C ATOM 546 SG CYS A 36 -1.993 15.578 -3.054 1.00 0.00 S ATOM 0 H CYS A 36 -5.617 13.196 -3.279 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.387 13.504 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.023 13.568 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.103 14.941 -3.996 1.00 0.00 H new ATOM 551 N HIS A 37 -4.351 15.243 -0.078 1.00 0.00 N ATOM 552 CA HIS A 37 -4.776 16.324 0.745 1.00 0.00 C ATOM 553 C HIS A 37 -3.596 17.184 1.089 1.00 0.00 C ATOM 554 O HIS A 37 -2.986 17.063 2.160 1.00 0.00 O ATOM 555 CB HIS A 37 -5.546 15.854 1.998 1.00 0.00 C ATOM 556 CG HIS A 37 -6.932 15.321 1.711 1.00 0.00 C ATOM 557 ND1 HIS A 37 -8.076 15.788 2.325 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.342 14.339 0.867 1.00 0.00 C ATOM 559 CE1 HIS A 37 -9.120 15.099 1.851 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.728 14.203 0.956 1.00 0.00 N ATOM 0 H HIS A 37 -3.782 14.547 0.404 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.491 16.922 0.181 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.966 15.077 2.497 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.627 16.688 2.695 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -6.697 13.755 0.227 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -10.145 15.252 2.156 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -9.317 13.550 0.440 1.00 0.00 H new ATOM 568 N CYS A 38 -3.198 17.951 0.127 1.00 0.00 N ATOM 569 CA CYS A 38 -2.128 18.884 0.299 1.00 0.00 C ATOM 570 C CYS A 38 -2.691 20.295 0.226 1.00 0.00 C ATOM 571 O CYS A 38 -3.656 20.546 -0.503 1.00 0.00 O ATOM 572 CB CYS A 38 -1.038 18.663 -0.753 1.00 0.00 C ATOM 573 SG CYS A 38 0.447 19.702 -0.507 1.00 0.00 S ATOM 0 H CYS A 38 -3.608 17.949 -0.807 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.665 18.735 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.742 17.614 -0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.453 18.866 -1.740 1.00 0.00 H new