USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 331 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 21 THR OG1 : rot -170:sc= -0.0197 USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 33:sc= 0.0182 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 30:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= -0.0014 (180deg=-0.0357) USER MOD Single : A 13 ASN : amide:sc= -0.272 X(o=-0.27,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 100:sc= -0.52 USER MOD Single : A 30 THR OG1 : rot 80:sc= 0.242 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 167:sc= 0.227 (180deg=-0.0539) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 42 ASN : amide:sc= -1.21 K(o=-1.2,f=-0.1) USER MOD Single : A 49 THR OG1 : rot 75:sc= 0.37 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 44:sc= 0.295 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0446 USER MOD Single : A 60 THR OG1 : rot 96:sc= 0.333 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.825 11.798 -3.230 1.00 0.33 N ATOM 77 CA THR A 6 3.187 12.909 -4.022 1.00 0.43 C ATOM 78 C THR A 6 3.225 14.184 -3.173 1.00 0.42 C ATOM 79 O THR A 6 3.608 14.146 -2.019 1.00 0.48 O ATOM 80 CB THR A 6 1.719 12.477 -4.371 1.00 0.55 C ATOM 81 OG1 THR A 6 1.882 11.524 -5.410 1.00 0.65 O ATOM 82 CG2 THR A 6 0.850 13.568 -5.033 1.00 0.80 C ATOM 0 HA THR A 6 3.716 13.106 -4.954 1.00 0.43 H new ATOM 0 HB THR A 6 1.237 12.170 -3.443 1.00 0.55 H new ATOM 0 HG1 THR A 6 2.717 11.030 -5.273 1.00 0.65 H new ATOM 0 HG21 THR A 6 -0.144 13.169 -5.234 1.00 0.80 H new ATOM 0 HG22 THR A 6 0.769 14.425 -4.364 1.00 0.80 H new ATOM 0 HG23 THR A 6 1.311 13.882 -5.970 1.00 0.80 H new ATOM 90 N THR A 7 2.819 15.277 -3.767 1.00 0.46 N ATOM 91 CA THR A 7 2.816 16.578 -3.034 1.00 0.49 C ATOM 92 C THR A 7 1.419 16.823 -2.445 1.00 0.41 C ATOM 93 O THR A 7 0.410 16.541 -3.061 1.00 0.46 O ATOM 94 CB THR A 7 3.185 17.706 -4.028 1.00 0.66 C ATOM 95 OG1 THR A 7 4.494 17.376 -4.475 1.00 0.81 O ATOM 96 CG2 THR A 7 3.399 19.056 -3.317 1.00 0.74 C ATOM 0 H THR A 7 2.489 15.324 -4.731 1.00 0.46 H new ATOM 0 HA THR A 7 3.542 16.560 -2.221 1.00 0.49 H new ATOM 0 HB THR A 7 2.401 17.787 -4.781 1.00 0.66 H new ATOM 0 HG1 THR A 7 4.800 18.051 -5.116 1.00 0.81 H new ATOM 0 HG21 THR A 7 3.656 19.818 -4.053 1.00 0.74 H new ATOM 0 HG22 THR A 7 2.483 19.344 -2.801 1.00 0.74 H new ATOM 0 HG23 THR A 7 4.209 18.962 -2.594 1.00 0.74 H new ATOM 104 N TYR A 8 1.436 17.347 -1.246 1.00 0.42 N ATOM 105 CA TYR A 8 0.189 17.669 -0.488 1.00 0.35 C ATOM 106 C TYR A 8 0.297 19.150 -0.169 1.00 0.35 C ATOM 107 O TYR A 8 1.363 19.728 -0.274 1.00 0.45 O ATOM 108 CB TYR A 8 0.147 16.847 0.785 1.00 0.35 C ATOM 109 CG TYR A 8 -1.287 16.511 1.221 1.00 0.31 C ATOM 110 CD1 TYR A 8 -1.889 15.378 0.704 1.00 0.34 C ATOM 111 CD2 TYR A 8 -1.992 17.294 2.111 1.00 0.35 C ATOM 112 CE1 TYR A 8 -3.170 15.030 1.068 1.00 0.41 C ATOM 113 CE2 TYR A 8 -3.278 16.941 2.477 1.00 0.39 C ATOM 114 CZ TYR A 8 -3.874 15.810 1.957 1.00 0.42 C ATOM 115 OH TYR A 8 -5.158 15.458 2.319 1.00 0.54 O ATOM 0 H TYR A 8 2.295 17.573 -0.744 1.00 0.42 H new ATOM 0 HA TYR A 8 -0.718 17.444 -1.049 1.00 0.35 H new ATOM 0 HB2 TYR A 8 0.704 15.922 0.635 1.00 0.35 H new ATOM 0 HB3 TYR A 8 0.647 17.394 1.584 1.00 0.35 H new ATOM 0 HD1 TYR A 8 -1.347 14.758 0.005 1.00 0.34 H new ATOM 0 HD2 TYR A 8 -1.539 18.184 2.523 1.00 0.35 H new ATOM 0 HE1 TYR A 8 -3.624 14.142 0.655 1.00 0.41 H new ATOM 0 HE2 TYR A 8 -3.822 17.557 3.178 1.00 0.39 H new ATOM 0 HH TYR A 8 -5.254 14.483 2.279 1.00 0.54 H new ATOM 125 N LYS A 9 -0.806 19.707 0.234 1.00 0.28 N ATOM 126 CA LYS A 9 -0.810 21.173 0.565 1.00 0.25 C ATOM 127 C LYS A 9 -1.170 21.460 2.017 1.00 0.21 C ATOM 128 O LYS A 9 -1.853 20.680 2.644 1.00 0.29 O ATOM 129 CB LYS A 9 -1.815 21.877 -0.368 1.00 0.31 C ATOM 130 CG LYS A 9 -1.457 21.546 -1.837 1.00 0.42 C ATOM 131 CD LYS A 9 -2.287 22.392 -2.831 1.00 0.54 C ATOM 132 CE LYS A 9 -3.816 22.184 -2.693 1.00 0.51 C ATOM 133 NZ LYS A 9 -4.194 20.747 -2.832 1.00 0.57 N ATOM 0 H LYS A 9 -1.698 19.227 0.351 1.00 0.28 H new ATOM 0 HA LYS A 9 0.202 21.550 0.419 1.00 0.25 H new ATOM 0 HB2 LYS A 9 -2.830 21.548 -0.145 1.00 0.31 H new ATOM 0 HB3 LYS A 9 -1.787 22.955 -0.207 1.00 0.31 H new ATOM 0 HG2 LYS A 9 -0.395 21.727 -2.003 1.00 0.42 H new ATOM 0 HG3 LYS A 9 -1.633 20.487 -2.025 1.00 0.42 H new ATOM 0 HD2 LYS A 9 -2.057 23.446 -2.679 1.00 0.54 H new ATOM 0 HD3 LYS A 9 -1.985 22.143 -3.848 1.00 0.54 H new ATOM 0 HE2 LYS A 9 -4.147 22.555 -1.723 1.00 0.51 H new ATOM 0 HE3 LYS A 9 -4.333 22.771 -3.452 1.00 0.51 H new ATOM 0 HZ1 LYS A 9 -5.230 20.656 -2.802 1.00 0.57 H new ATOM 0 HZ2 LYS A 9 -3.841 20.381 -3.739 1.00 0.57 H new ATOM 0 HZ3 LYS A 9 -3.776 20.201 -2.052 1.00 0.57 H new ATOM 147 N LEU A 10 -0.679 22.576 2.498 1.00 0.25 N ATOM 148 CA LEU A 10 -0.936 23.020 3.906 1.00 0.22 C ATOM 149 C LEU A 10 -1.265 24.516 4.024 1.00 0.25 C ATOM 150 O LEU A 10 -0.643 25.329 3.372 1.00 0.45 O ATOM 151 CB LEU A 10 0.324 22.723 4.747 1.00 0.31 C ATOM 152 CG LEU A 10 0.371 23.485 6.113 1.00 0.31 C ATOM 153 CD1 LEU A 10 -0.701 22.934 7.054 1.00 0.33 C ATOM 154 CD2 LEU A 10 1.772 23.371 6.746 1.00 0.42 C ATOM 0 H LEU A 10 -0.095 23.215 1.959 1.00 0.25 H new ATOM 0 HA LEU A 10 -1.808 22.473 4.264 1.00 0.22 H new ATOM 0 HB2 LEU A 10 0.376 21.651 4.938 1.00 0.31 H new ATOM 0 HB3 LEU A 10 1.207 22.986 4.165 1.00 0.31 H new ATOM 0 HG LEU A 10 0.167 24.541 5.937 1.00 0.31 H new ATOM 0 HD11 LEU A 10 -0.662 23.469 8.003 1.00 0.33 H new ATOM 0 HD12 LEU A 10 -1.684 23.066 6.603 1.00 0.33 H new ATOM 0 HD13 LEU A 10 -0.522 21.873 7.228 1.00 0.33 H new ATOM 0 HD21 LEU A 10 1.787 23.907 7.695 1.00 0.42 H new ATOM 0 HD22 LEU A 10 2.009 22.321 6.918 1.00 0.42 H new ATOM 0 HD23 LEU A 10 2.512 23.805 6.073 1.00 0.42 H new ATOM 166 N VAL A 11 -2.226 24.824 4.856 1.00 0.21 N ATOM 167 CA VAL A 11 -2.640 26.242 5.090 1.00 0.24 C ATOM 168 C VAL A 11 -2.431 26.436 6.598 1.00 0.21 C ATOM 169 O VAL A 11 -2.644 25.544 7.396 1.00 0.28 O ATOM 170 CB VAL A 11 -4.120 26.461 4.768 1.00 0.33 C ATOM 171 CG1 VAL A 11 -4.471 27.964 4.890 1.00 0.49 C ATOM 172 CG2 VAL A 11 -4.405 26.001 3.330 1.00 0.49 C ATOM 0 H VAL A 11 -2.753 24.137 5.395 1.00 0.21 H new ATOM 0 HA VAL A 11 -2.076 26.933 4.463 1.00 0.24 H new ATOM 0 HB VAL A 11 -4.723 25.887 5.471 1.00 0.33 H new ATOM 0 HG11 VAL A 11 -5.526 28.111 4.659 1.00 0.49 H new ATOM 0 HG12 VAL A 11 -4.271 28.303 5.907 1.00 0.49 H new ATOM 0 HG13 VAL A 11 -3.863 28.538 4.190 1.00 0.49 H new ATOM 0 HG21 VAL A 11 -5.459 26.157 3.100 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -3.793 26.577 2.636 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -4.165 24.942 3.232 1.00 0.49 H new ATOM 182 N ILE A 12 -2.020 27.617 6.943 1.00 0.22 N ATOM 183 CA ILE A 12 -1.763 27.966 8.375 1.00 0.25 C ATOM 184 C ILE A 12 -2.620 29.182 8.738 1.00 0.30 C ATOM 185 O ILE A 12 -2.583 30.161 8.023 1.00 0.35 O ATOM 186 CB ILE A 12 -0.265 28.322 8.560 1.00 0.28 C ATOM 187 CG1 ILE A 12 0.619 27.122 8.063 1.00 0.37 C ATOM 188 CG2 ILE A 12 0.020 28.741 10.036 1.00 0.41 C ATOM 189 CD1 ILE A 12 2.023 27.094 8.704 1.00 0.53 C ATOM 0 H ILE A 12 -1.846 28.376 6.284 1.00 0.22 H new ATOM 0 HA ILE A 12 -2.014 27.121 9.017 1.00 0.25 H new ATOM 0 HB ILE A 12 -0.002 29.187 7.951 1.00 0.28 H new ATOM 0 HG12 ILE A 12 0.107 26.186 8.285 1.00 0.37 H new ATOM 0 HG13 ILE A 12 0.723 27.180 6.979 1.00 0.37 H new ATOM 0 HG21 ILE A 12 1.076 28.987 10.147 1.00 0.41 H new ATOM 0 HG22 ILE A 12 -0.584 29.612 10.290 1.00 0.41 H new ATOM 0 HG23 ILE A 12 -0.232 27.917 10.703 1.00 0.41 H new ATOM 0 HD11 ILE A 12 2.582 26.241 8.318 1.00 0.53 H new ATOM 0 HD12 ILE A 12 2.552 28.015 8.461 1.00 0.53 H new ATOM 0 HD13 ILE A 12 1.927 27.006 9.786 1.00 0.53 H new ATOM 201 N ASN A 13 -3.343 29.079 9.820 1.00 0.45 N ATOM 202 CA ASN A 13 -4.228 30.179 10.315 1.00 0.59 C ATOM 203 C ASN A 13 -3.694 30.545 11.710 1.00 0.65 C ATOM 204 O ASN A 13 -4.214 30.119 12.725 1.00 1.02 O ATOM 205 CB ASN A 13 -5.676 29.658 10.386 1.00 0.69 C ATOM 206 CG ASN A 13 -6.063 29.034 9.040 1.00 0.80 C ATOM 207 OD1 ASN A 13 -6.124 29.688 8.018 1.00 0.86 O ATOM 208 ND2 ASN A 13 -6.329 27.758 9.018 1.00 1.02 N ATOM 0 H ASN A 13 -3.358 28.244 10.406 1.00 0.45 H new ATOM 0 HA ASN A 13 -4.227 31.053 9.664 1.00 0.59 H new ATOM 0 HB2 ASN A 13 -5.769 28.919 11.181 1.00 0.69 H new ATOM 0 HB3 ASN A 13 -6.356 30.475 10.629 1.00 0.69 H new ATOM 0 HD21 ASN A 13 -6.589 27.306 8.141 1.00 1.02 H new ATOM 0 HD22 ASN A 13 -6.277 27.211 9.878 1.00 1.02 H new ATOM 299 N GLY A 19 -1.462 31.933 5.889 1.00 0.31 N ATOM 300 CA GLY A 19 -0.571 31.746 4.697 1.00 0.34 C ATOM 301 C GLY A 19 -0.653 30.298 4.213 1.00 0.30 C ATOM 302 O GLY A 19 -1.252 29.476 4.878 1.00 0.36 O ATOM 0 HA2 GLY A 19 -0.870 32.424 3.898 1.00 0.34 H new ATOM 0 HA3 GLY A 19 0.458 31.995 4.958 1.00 0.34 H new ATOM 306 N GLU A 20 -0.059 30.027 3.077 1.00 0.32 N ATOM 307 CA GLU A 20 -0.079 28.635 2.524 1.00 0.32 C ATOM 308 C GLU A 20 1.320 28.171 2.090 1.00 0.34 C ATOM 309 O GLU A 20 2.128 28.941 1.608 1.00 0.47 O ATOM 310 CB GLU A 20 -1.059 28.599 1.323 1.00 0.37 C ATOM 311 CG GLU A 20 -0.606 29.552 0.189 1.00 0.44 C ATOM 312 CD GLU A 20 -1.648 29.528 -0.947 1.00 0.52 C ATOM 313 OE1 GLU A 20 -2.744 30.002 -0.688 1.00 0.87 O ATOM 314 OE2 GLU A 20 -1.290 29.034 -2.004 1.00 0.82 O ATOM 0 H GLU A 20 0.440 30.710 2.507 1.00 0.32 H new ATOM 0 HA GLU A 20 -0.410 27.950 3.304 1.00 0.32 H new ATOM 0 HB2 GLU A 20 -1.127 27.581 0.938 1.00 0.37 H new ATOM 0 HB3 GLU A 20 -2.057 28.880 1.659 1.00 0.37 H new ATOM 0 HG2 GLU A 20 -0.495 30.566 0.574 1.00 0.44 H new ATOM 0 HG3 GLU A 20 0.369 29.246 -0.190 1.00 0.44 H new ATOM 321 N THR A 21 1.538 26.899 2.293 1.00 0.31 N ATOM 322 CA THR A 21 2.827 26.218 1.944 1.00 0.33 C ATOM 323 C THR A 21 2.444 24.796 1.497 1.00 0.31 C ATOM 324 O THR A 21 1.293 24.411 1.559 1.00 0.33 O ATOM 325 CB THR A 21 3.754 26.136 3.188 1.00 0.34 C ATOM 326 OG1 THR A 21 3.716 27.411 3.819 1.00 0.45 O ATOM 327 CG2 THR A 21 5.238 26.001 2.790 1.00 0.49 C ATOM 0 H THR A 21 0.845 26.274 2.705 1.00 0.31 H new ATOM 0 HA THR A 21 3.362 26.764 1.167 1.00 0.33 H new ATOM 0 HB THR A 21 3.422 25.291 3.792 1.00 0.34 H new ATOM 0 HG1 THR A 21 4.405 27.453 4.514 1.00 0.45 H new ATOM 0 HG21 THR A 21 5.852 25.947 3.689 1.00 0.49 H new ATOM 0 HG22 THR A 21 5.376 25.094 2.201 1.00 0.49 H new ATOM 0 HG23 THR A 21 5.536 26.867 2.198 1.00 0.49 H new ATOM 335 N THR A 22 3.416 24.050 1.052 1.00 0.35 N ATOM 336 CA THR A 22 3.162 22.642 0.595 1.00 0.37 C ATOM 337 C THR A 22 4.350 21.739 0.991 1.00 0.42 C ATOM 338 O THR A 22 5.394 22.230 1.374 1.00 0.48 O ATOM 339 CB THR A 22 2.992 22.601 -0.947 1.00 0.49 C ATOM 340 OG1 THR A 22 4.206 23.120 -1.471 1.00 0.61 O ATOM 341 CG2 THR A 22 1.913 23.580 -1.450 1.00 0.58 C ATOM 0 H THR A 22 4.388 24.353 0.982 1.00 0.35 H new ATOM 0 HA THR A 22 2.250 22.283 1.071 1.00 0.37 H new ATOM 0 HB THR A 22 2.731 21.585 -1.242 1.00 0.49 H new ATOM 0 HG1 THR A 22 4.166 23.120 -2.450 1.00 0.61 H new ATOM 0 HG21 THR A 22 1.836 23.510 -2.535 1.00 0.58 H new ATOM 0 HG22 THR A 22 0.953 23.326 -1.001 1.00 0.58 H new ATOM 0 HG23 THR A 22 2.186 24.598 -1.170 1.00 0.58 H new ATOM 349 N THR A 23 4.150 20.449 0.887 1.00 0.45 N ATOM 350 CA THR A 23 5.236 19.464 1.238 1.00 0.53 C ATOM 351 C THR A 23 5.023 18.161 0.458 1.00 0.50 C ATOM 352 O THR A 23 4.054 18.021 -0.258 1.00 0.49 O ATOM 353 CB THR A 23 5.214 19.177 2.782 1.00 0.59 C ATOM 354 OG1 THR A 23 6.492 18.597 3.020 1.00 0.79 O ATOM 355 CG2 THR A 23 4.235 18.041 3.204 1.00 0.55 C ATOM 0 H THR A 23 3.277 20.027 0.572 1.00 0.45 H new ATOM 0 HA THR A 23 6.205 19.885 0.970 1.00 0.53 H new ATOM 0 HB THR A 23 4.942 20.093 3.306 1.00 0.59 H new ATOM 0 HG1 THR A 23 7.096 19.276 3.387 1.00 0.79 H new ATOM 0 HG21 THR A 23 4.279 17.905 4.285 1.00 0.55 H new ATOM 0 HG22 THR A 23 3.219 18.309 2.913 1.00 0.55 H new ATOM 0 HG23 THR A 23 4.520 17.112 2.710 1.00 0.55 H new ATOM 363 N GLU A 24 5.939 17.247 0.636 1.00 0.57 N ATOM 364 CA GLU A 24 5.867 15.920 -0.053 1.00 0.61 C ATOM 365 C GLU A 24 5.609 14.874 1.038 1.00 0.54 C ATOM 366 O GLU A 24 6.238 14.896 2.079 1.00 0.76 O ATOM 367 CB GLU A 24 7.204 15.646 -0.770 1.00 0.93 C ATOM 368 CG GLU A 24 7.403 16.696 -1.888 1.00 1.22 C ATOM 369 CD GLU A 24 8.719 16.427 -2.639 1.00 1.67 C ATOM 370 OE1 GLU A 24 9.751 16.578 -2.003 1.00 1.89 O ATOM 371 OE2 GLU A 24 8.615 16.085 -3.807 1.00 1.86 O ATOM 0 H GLU A 24 6.751 17.364 1.242 1.00 0.57 H new ATOM 0 HA GLU A 24 5.075 15.892 -0.802 1.00 0.61 H new ATOM 0 HB2 GLU A 24 8.029 15.693 -0.059 1.00 0.93 H new ATOM 0 HB3 GLU A 24 7.205 14.641 -1.193 1.00 0.93 H new ATOM 0 HG2 GLU A 24 6.565 16.661 -2.584 1.00 1.22 H new ATOM 0 HG3 GLU A 24 7.419 17.698 -1.458 1.00 1.22 H new ATOM 378 N ALA A 25 4.681 13.993 0.758 1.00 0.38 N ATOM 379 CA ALA A 25 4.316 12.914 1.729 1.00 0.40 C ATOM 380 C ALA A 25 3.959 11.597 1.029 1.00 0.29 C ATOM 381 O ALA A 25 3.830 11.541 -0.179 1.00 0.34 O ATOM 382 CB ALA A 25 3.120 13.393 2.555 1.00 0.55 C ATOM 0 H ALA A 25 4.153 13.975 -0.115 1.00 0.38 H new ATOM 0 HA ALA A 25 5.180 12.718 2.363 1.00 0.40 H new ATOM 0 HB1 ALA A 25 2.838 12.620 3.270 1.00 0.55 H new ATOM 0 HB2 ALA A 25 3.390 14.302 3.092 1.00 0.55 H new ATOM 0 HB3 ALA A 25 2.279 13.599 1.892 1.00 0.55 H new ATOM 388 N VAL A 26 3.805 10.584 1.843 1.00 0.28 N ATOM 389 CA VAL A 26 3.452 9.221 1.353 1.00 0.33 C ATOM 390 C VAL A 26 2.023 8.982 1.838 1.00 0.37 C ATOM 391 O VAL A 26 1.116 8.810 1.048 1.00 0.51 O ATOM 392 CB VAL A 26 4.454 8.213 1.968 1.00 0.40 C ATOM 393 CG1 VAL A 26 4.050 6.760 1.629 1.00 0.57 C ATOM 394 CG2 VAL A 26 5.868 8.507 1.417 1.00 0.52 C ATOM 0 H VAL A 26 3.913 10.649 2.855 1.00 0.28 H new ATOM 0 HA VAL A 26 3.505 9.110 0.270 1.00 0.33 H new ATOM 0 HB VAL A 26 4.447 8.323 3.052 1.00 0.40 H new ATOM 0 HG11 VAL A 26 4.768 6.070 2.072 1.00 0.57 H new ATOM 0 HG12 VAL A 26 3.057 6.556 2.029 1.00 0.57 H new ATOM 0 HG13 VAL A 26 4.039 6.628 0.547 1.00 0.57 H new ATOM 0 HG21 VAL A 26 6.580 7.801 1.846 1.00 0.52 H new ATOM 0 HG22 VAL A 26 5.864 8.405 0.332 1.00 0.52 H new ATOM 0 HG23 VAL A 26 6.159 9.523 1.685 1.00 0.52 H new ATOM 404 N ASP A 27 1.871 8.979 3.134 1.00 0.31 N ATOM 405 CA ASP A 27 0.528 8.764 3.755 1.00 0.35 C ATOM 406 C ASP A 27 0.195 9.905 4.727 1.00 0.32 C ATOM 407 O ASP A 27 1.024 10.749 5.014 1.00 0.41 O ATOM 408 CB ASP A 27 0.547 7.393 4.479 1.00 0.43 C ATOM 409 CG ASP A 27 1.786 7.272 5.384 1.00 0.47 C ATOM 410 OD1 ASP A 27 1.894 8.093 6.277 1.00 0.48 O ATOM 411 OD2 ASP A 27 2.563 6.368 5.127 1.00 0.72 O ATOM 0 H ASP A 27 2.630 9.118 3.801 1.00 0.31 H new ATOM 0 HA ASP A 27 -0.248 8.761 2.989 1.00 0.35 H new ATOM 0 HB2 ASP A 27 -0.358 7.279 5.076 1.00 0.43 H new ATOM 0 HB3 ASP A 27 0.548 6.588 3.744 1.00 0.43 H new ATOM 416 N ALA A 28 -1.028 9.884 5.197 1.00 0.35 N ATOM 417 CA ALA A 28 -1.548 10.908 6.159 1.00 0.41 C ATOM 418 C ALA A 28 -0.507 11.304 7.215 1.00 0.37 C ATOM 419 O ALA A 28 -0.194 12.465 7.399 1.00 0.47 O ATOM 420 CB ALA A 28 -2.801 10.332 6.839 1.00 0.51 C ATOM 0 H ALA A 28 -1.713 9.172 4.944 1.00 0.35 H new ATOM 0 HA ALA A 28 -1.787 11.816 5.605 1.00 0.41 H new ATOM 0 HB1 ALA A 28 -3.199 11.060 7.546 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -3.555 10.109 6.084 1.00 0.51 H new ATOM 0 HB3 ALA A 28 -2.539 9.417 7.370 1.00 0.51 H new ATOM 426 N ALA A 29 0.002 10.296 7.875 1.00 0.36 N ATOM 427 CA ALA A 29 1.026 10.528 8.941 1.00 0.39 C ATOM 428 C ALA A 29 2.251 11.255 8.385 1.00 0.38 C ATOM 429 O ALA A 29 2.595 12.308 8.873 1.00 0.43 O ATOM 430 CB ALA A 29 1.434 9.168 9.536 1.00 0.47 C ATOM 0 H ALA A 29 -0.247 9.319 7.722 1.00 0.36 H new ATOM 0 HA ALA A 29 0.596 11.162 9.717 1.00 0.39 H new ATOM 0 HB1 ALA A 29 2.181 9.321 10.315 1.00 0.47 H new ATOM 0 HB2 ALA A 29 0.558 8.680 9.964 1.00 0.47 H new ATOM 0 HB3 ALA A 29 1.853 8.538 8.751 1.00 0.47 H new ATOM 436 N THR A 30 2.881 10.683 7.390 1.00 0.36 N ATOM 437 CA THR A 30 4.095 11.310 6.761 1.00 0.39 C ATOM 438 C THR A 30 3.876 12.807 6.539 1.00 0.40 C ATOM 439 O THR A 30 4.693 13.632 6.907 1.00 0.43 O ATOM 440 CB THR A 30 4.376 10.632 5.411 1.00 0.45 C ATOM 441 OG1 THR A 30 4.592 9.271 5.739 1.00 0.50 O ATOM 442 CG2 THR A 30 5.723 11.084 4.818 1.00 0.49 C ATOM 0 H THR A 30 2.604 9.793 6.977 1.00 0.36 H new ATOM 0 HA THR A 30 4.944 11.176 7.431 1.00 0.39 H new ATOM 0 HB THR A 30 3.565 10.849 4.715 1.00 0.45 H new ATOM 0 HG1 THR A 30 3.729 8.824 5.864 1.00 0.50 H new ATOM 0 HG21 THR A 30 5.887 10.583 3.864 1.00 0.49 H new ATOM 0 HG22 THR A 30 5.709 12.163 4.664 1.00 0.49 H new ATOM 0 HG23 THR A 30 6.528 10.826 5.506 1.00 0.49 H new ATOM 450 N ALA A 31 2.755 13.101 5.932 1.00 0.41 N ATOM 451 CA ALA A 31 2.408 14.523 5.654 1.00 0.42 C ATOM 452 C ALA A 31 2.434 15.301 6.957 1.00 0.41 C ATOM 453 O ALA A 31 3.184 16.254 7.050 1.00 0.42 O ATOM 454 CB ALA A 31 1.006 14.593 5.020 1.00 0.42 C ATOM 0 H ALA A 31 2.067 12.417 5.618 1.00 0.41 H new ATOM 0 HA ALA A 31 3.130 14.956 4.962 1.00 0.42 H new ATOM 0 HB1 ALA A 31 0.750 15.633 4.816 1.00 0.42 H new ATOM 0 HB2 ALA A 31 1.000 14.028 4.088 1.00 0.42 H new ATOM 0 HB3 ALA A 31 0.274 14.168 5.707 1.00 0.42 H new ATOM 460 N GLU A 32 1.637 14.885 7.918 1.00 0.40 N ATOM 461 CA GLU A 32 1.634 15.620 9.219 1.00 0.37 C ATOM 462 C GLU A 32 3.060 15.759 9.749 1.00 0.32 C ATOM 463 O GLU A 32 3.409 16.811 10.214 1.00 0.39 O ATOM 464 CB GLU A 32 0.811 14.887 10.304 1.00 0.43 C ATOM 465 CG GLU A 32 0.925 15.697 11.652 1.00 0.41 C ATOM 466 CD GLU A 32 0.252 17.084 11.547 1.00 0.57 C ATOM 467 OE1 GLU A 32 -0.960 17.106 11.678 1.00 1.04 O ATOM 468 OE2 GLU A 32 0.986 18.039 11.340 1.00 0.64 O ATOM 0 H GLU A 32 1.004 14.087 7.858 1.00 0.40 H new ATOM 0 HA GLU A 32 1.185 16.593 9.021 1.00 0.37 H new ATOM 0 HB2 GLU A 32 -0.232 14.806 9.998 1.00 0.43 H new ATOM 0 HB3 GLU A 32 1.183 13.871 10.440 1.00 0.43 H new ATOM 0 HG2 GLU A 32 0.461 15.128 12.458 1.00 0.41 H new ATOM 0 HG3 GLU A 32 1.976 15.822 11.913 1.00 0.41 H new ATOM 475 N LYS A 33 3.852 14.724 9.679 1.00 0.37 N ATOM 476 CA LYS A 33 5.254 14.804 10.189 1.00 0.30 C ATOM 477 C LYS A 33 6.077 15.925 9.552 1.00 0.28 C ATOM 478 O LYS A 33 6.598 16.758 10.267 1.00 0.31 O ATOM 479 CB LYS A 33 5.928 13.430 9.943 1.00 0.37 C ATOM 480 CG LYS A 33 7.371 13.387 10.524 1.00 0.37 C ATOM 481 CD LYS A 33 8.018 11.999 10.258 1.00 0.53 C ATOM 482 CE LYS A 33 8.274 11.793 8.745 1.00 0.73 C ATOM 483 NZ LYS A 33 8.847 10.438 8.498 1.00 1.06 N ATOM 0 H LYS A 33 3.588 13.820 9.288 1.00 0.37 H new ATOM 0 HA LYS A 33 5.214 15.044 11.251 1.00 0.30 H new ATOM 0 HB2 LYS A 33 5.328 12.643 10.400 1.00 0.37 H new ATOM 0 HB3 LYS A 33 5.960 13.226 8.873 1.00 0.37 H new ATOM 0 HG2 LYS A 33 7.977 14.171 10.070 1.00 0.37 H new ATOM 0 HG3 LYS A 33 7.345 13.584 11.596 1.00 0.37 H new ATOM 0 HD2 LYS A 33 8.958 11.920 10.805 1.00 0.53 H new ATOM 0 HD3 LYS A 33 7.365 11.211 10.632 1.00 0.53 H new ATOM 0 HE2 LYS A 33 7.342 11.908 8.192 1.00 0.73 H new ATOM 0 HE3 LYS A 33 8.958 12.558 8.377 1.00 0.73 H new ATOM 0 HZ1 LYS A 33 9.014 10.312 7.479 1.00 1.06 H new ATOM 0 HZ2 LYS A 33 9.747 10.343 9.011 1.00 1.06 H new ATOM 0 HZ3 LYS A 33 8.180 9.713 8.831 1.00 1.06 H new ATOM 497 N VAL A 34 6.173 15.942 8.247 1.00 0.33 N ATOM 498 CA VAL A 34 6.985 17.031 7.606 1.00 0.37 C ATOM 499 C VAL A 34 6.338 18.387 7.879 1.00 0.39 C ATOM 500 O VAL A 34 6.999 19.311 8.316 1.00 0.48 O ATOM 501 CB VAL A 34 7.080 16.755 6.076 1.00 0.45 C ATOM 502 CG1 VAL A 34 8.057 17.773 5.440 1.00 0.56 C ATOM 503 CG2 VAL A 34 7.650 15.337 5.829 1.00 0.56 C ATOM 0 H VAL A 34 5.740 15.273 7.610 1.00 0.33 H new ATOM 0 HA VAL A 34 7.991 17.047 8.026 1.00 0.37 H new ATOM 0 HB VAL A 34 6.085 16.841 5.639 1.00 0.45 H new ATOM 0 HG11 VAL A 34 8.130 17.587 4.368 1.00 0.56 H new ATOM 0 HG12 VAL A 34 7.689 18.785 5.609 1.00 0.56 H new ATOM 0 HG13 VAL A 34 9.042 17.665 5.895 1.00 0.56 H new ATOM 0 HG21 VAL A 34 7.713 15.152 4.757 1.00 0.56 H new ATOM 0 HG22 VAL A 34 8.644 15.263 6.269 1.00 0.56 H new ATOM 0 HG23 VAL A 34 6.994 14.596 6.287 1.00 0.56 H new ATOM 513 N PHE A 35 5.060 18.470 7.623 1.00 0.37 N ATOM 514 CA PHE A 35 4.332 19.745 7.860 1.00 0.36 C ATOM 515 C PHE A 35 4.543 20.213 9.310 1.00 0.33 C ATOM 516 O PHE A 35 4.842 21.368 9.536 1.00 0.40 O ATOM 517 CB PHE A 35 2.839 19.500 7.546 1.00 0.38 C ATOM 518 CG PHE A 35 2.474 19.741 6.055 1.00 0.33 C ATOM 519 CD1 PHE A 35 3.117 20.690 5.268 1.00 0.34 C ATOM 520 CD2 PHE A 35 1.453 19.001 5.480 1.00 0.35 C ATOM 521 CE1 PHE A 35 2.749 20.892 3.955 1.00 0.33 C ATOM 522 CE2 PHE A 35 1.086 19.204 4.161 1.00 0.36 C ATOM 523 CZ PHE A 35 1.734 20.152 3.396 1.00 0.33 C ATOM 0 H PHE A 35 4.490 17.707 7.259 1.00 0.37 H new ATOM 0 HA PHE A 35 4.710 20.537 7.214 1.00 0.36 H new ATOM 0 HB2 PHE A 35 2.583 18.475 7.814 1.00 0.38 H new ATOM 0 HB3 PHE A 35 2.232 20.154 8.171 1.00 0.38 H new ATOM 0 HD1 PHE A 35 3.917 21.278 5.692 1.00 0.34 H new ATOM 0 HD2 PHE A 35 0.937 18.257 6.068 1.00 0.35 H new ATOM 0 HE1 PHE A 35 3.261 21.636 3.362 1.00 0.33 H new ATOM 0 HE2 PHE A 35 0.289 18.618 3.729 1.00 0.36 H new ATOM 0 HZ PHE A 35 1.446 20.311 2.367 1.00 0.33 H new ATOM 533 N LYS A 36 4.394 19.319 10.261 1.00 0.31 N ATOM 534 CA LYS A 36 4.583 19.688 11.689 1.00 0.30 C ATOM 535 C LYS A 36 6.016 20.171 11.877 1.00 0.35 C ATOM 536 O LYS A 36 6.172 21.251 12.389 1.00 0.44 O ATOM 537 CB LYS A 36 4.315 18.463 12.596 1.00 0.30 C ATOM 538 CG LYS A 36 4.456 18.909 14.071 1.00 0.39 C ATOM 539 CD LYS A 36 4.063 17.760 15.019 1.00 0.57 C ATOM 540 CE LYS A 36 4.263 18.212 16.484 1.00 0.72 C ATOM 541 NZ LYS A 36 3.424 19.408 16.794 1.00 0.92 N ATOM 0 H LYS A 36 4.147 18.342 10.100 1.00 0.31 H new ATOM 0 HA LYS A 36 3.884 20.478 11.963 1.00 0.30 H new ATOM 0 HB2 LYS A 36 3.316 18.067 12.413 1.00 0.30 H new ATOM 0 HB3 LYS A 36 5.021 17.663 12.372 1.00 0.30 H new ATOM 0 HG2 LYS A 36 5.483 19.216 14.268 1.00 0.39 H new ATOM 0 HG3 LYS A 36 3.822 19.776 14.258 1.00 0.39 H new ATOM 0 HD2 LYS A 36 3.024 17.476 14.853 1.00 0.57 H new ATOM 0 HD3 LYS A 36 4.671 16.879 14.812 1.00 0.57 H new ATOM 0 HE2 LYS A 36 4.003 17.396 17.159 1.00 0.72 H new ATOM 0 HE3 LYS A 36 5.314 18.446 16.656 1.00 0.72 H new ATOM 0 HZ1 LYS A 36 3.402 19.560 17.823 1.00 0.92 H new ATOM 0 HZ2 LYS A 36 3.828 20.246 16.329 1.00 0.92 H new ATOM 0 HZ3 LYS A 36 2.456 19.253 16.446 1.00 0.92 H new ATOM 555 N GLN A 37 7.013 19.405 11.485 1.00 0.36 N ATOM 556 CA GLN A 37 8.445 19.843 11.647 1.00 0.47 C ATOM 557 C GLN A 37 8.549 21.343 11.314 1.00 0.42 C ATOM 558 O GLN A 37 9.027 22.137 12.099 1.00 0.54 O ATOM 559 CB GLN A 37 9.312 18.984 10.694 1.00 0.59 C ATOM 560 CG GLN A 37 10.814 19.252 10.934 1.00 0.79 C ATOM 561 CD GLN A 37 11.653 18.314 10.051 1.00 1.13 C ATOM 562 OE1 GLN A 37 11.594 17.105 10.171 1.00 1.34 O ATOM 563 NE2 GLN A 37 12.445 18.825 9.149 1.00 1.32 N ATOM 0 H GLN A 37 6.896 18.487 11.056 1.00 0.36 H new ATOM 0 HA GLN A 37 8.797 19.703 12.669 1.00 0.47 H new ATOM 0 HB2 GLN A 37 9.096 17.927 10.851 1.00 0.59 H new ATOM 0 HB3 GLN A 37 9.058 19.211 9.659 1.00 0.59 H new ATOM 0 HG2 GLN A 37 11.049 20.291 10.704 1.00 0.79 H new ATOM 0 HG3 GLN A 37 11.059 19.094 11.984 1.00 0.79 H new ATOM 0 HE21 GLN A 37 12.505 19.837 9.037 1.00 1.32 H new ATOM 0 HE22 GLN A 37 13.005 18.212 8.556 1.00 1.32 H new ATOM 572 N TYR A 38 8.070 21.666 10.140 1.00 0.37 N ATOM 573 CA TYR A 38 8.081 23.085 9.651 1.00 0.33 C ATOM 574 C TYR A 38 7.309 24.002 10.627 1.00 0.29 C ATOM 575 O TYR A 38 7.861 24.924 11.192 1.00 0.36 O ATOM 576 CB TYR A 38 7.446 23.086 8.241 1.00 0.40 C ATOM 577 CG TYR A 38 7.142 24.504 7.718 1.00 0.38 C ATOM 578 CD1 TYR A 38 8.143 25.443 7.533 1.00 0.57 C ATOM 579 CD2 TYR A 38 5.837 24.847 7.415 1.00 0.83 C ATOM 580 CE1 TYR A 38 7.835 26.706 7.051 1.00 0.84 C ATOM 581 CE2 TYR A 38 5.532 26.104 6.936 1.00 1.02 C ATOM 582 CZ TYR A 38 6.527 27.038 6.749 1.00 0.93 C ATOM 583 OH TYR A 38 6.199 28.287 6.257 1.00 1.25 O ATOM 0 H TYR A 38 7.664 20.997 9.486 1.00 0.37 H new ATOM 0 HA TYR A 38 9.098 23.475 9.601 1.00 0.33 H new ATOM 0 HB2 TYR A 38 8.119 22.585 7.545 1.00 0.40 H new ATOM 0 HB3 TYR A 38 6.522 22.508 8.264 1.00 0.40 H new ATOM 0 HD1 TYR A 38 9.167 25.191 7.765 1.00 0.57 H new ATOM 0 HD2 TYR A 38 5.048 24.123 7.555 1.00 0.83 H new ATOM 0 HE1 TYR A 38 8.620 27.434 6.911 1.00 0.84 H new ATOM 0 HE2 TYR A 38 4.508 26.357 6.706 1.00 1.02 H new ATOM 0 HH TYR A 38 5.232 28.334 6.103 1.00 1.25 H new ATOM 593 N ALA A 39 6.043 23.722 10.805 1.00 0.31 N ATOM 594 CA ALA A 39 5.185 24.539 11.727 1.00 0.35 C ATOM 595 C ALA A 39 5.791 24.697 13.129 1.00 0.37 C ATOM 596 O ALA A 39 5.612 25.714 13.762 1.00 0.44 O ATOM 597 CB ALA A 39 3.806 23.873 11.834 1.00 0.47 C ATOM 0 H ALA A 39 5.557 22.952 10.346 1.00 0.31 H new ATOM 0 HA ALA A 39 5.107 25.541 11.305 1.00 0.35 H new ATOM 0 HB1 ALA A 39 3.171 24.456 12.501 1.00 0.47 H new ATOM 0 HB2 ALA A 39 3.347 23.825 10.846 1.00 0.47 H new ATOM 0 HB3 ALA A 39 3.919 22.864 12.230 1.00 0.47 H new ATOM 603 N ASN A 40 6.486 23.683 13.572 1.00 0.40 N ATOM 604 CA ASN A 40 7.141 23.682 14.914 1.00 0.48 C ATOM 605 C ASN A 40 8.258 24.717 14.826 1.00 0.46 C ATOM 606 O ASN A 40 8.273 25.648 15.608 1.00 0.52 O ATOM 607 CB ASN A 40 7.688 22.265 15.182 1.00 0.56 C ATOM 608 CG ASN A 40 8.179 22.147 16.628 1.00 0.83 C ATOM 609 OD1 ASN A 40 7.411 22.220 17.566 1.00 1.17 O ATOM 610 ND2 ASN A 40 9.451 21.968 16.853 1.00 1.06 N ATOM 0 H ASN A 40 6.631 22.825 13.039 1.00 0.40 H new ATOM 0 HA ASN A 40 6.464 23.932 15.731 1.00 0.48 H new ATOM 0 HB2 ASN A 40 6.909 21.526 14.994 1.00 0.56 H new ATOM 0 HB3 ASN A 40 8.506 22.048 14.495 1.00 0.56 H new ATOM 0 HD21 ASN A 40 9.794 21.890 17.811 1.00 1.06 H new ATOM 0 HD22 ASN A 40 10.103 21.905 16.071 1.00 1.06 H new ATOM 617 N ASP A 41 9.151 24.510 13.882 1.00 0.44 N ATOM 618 CA ASP A 41 10.305 25.443 13.654 1.00 0.44 C ATOM 619 C ASP A 41 9.803 26.888 13.795 1.00 0.39 C ATOM 620 O ASP A 41 10.361 27.693 14.516 1.00 0.50 O ATOM 621 CB ASP A 41 10.855 25.209 12.248 1.00 0.44 C ATOM 622 CG ASP A 41 12.083 26.104 11.993 1.00 0.53 C ATOM 623 OD1 ASP A 41 13.080 25.871 12.656 1.00 0.79 O ATOM 624 OD2 ASP A 41 11.950 26.972 11.146 1.00 0.58 O ATOM 0 H ASP A 41 9.126 23.714 13.245 1.00 0.44 H new ATOM 0 HA ASP A 41 11.096 25.264 14.382 1.00 0.44 H new ATOM 0 HB2 ASP A 41 11.130 24.161 12.129 1.00 0.44 H new ATOM 0 HB3 ASP A 41 10.083 25.422 11.509 1.00 0.44 H new ATOM 629 N ASN A 42 8.740 27.133 13.067 1.00 0.32 N ATOM 630 CA ASN A 42 8.081 28.475 13.057 1.00 0.32 C ATOM 631 C ASN A 42 7.603 28.844 14.483 1.00 0.38 C ATOM 632 O ASN A 42 8.040 29.835 15.035 1.00 0.46 O ATOM 633 CB ASN A 42 6.901 28.400 12.066 1.00 0.35 C ATOM 634 CG ASN A 42 6.159 29.741 11.918 1.00 0.43 C ATOM 635 OD1 ASN A 42 5.139 29.816 11.262 1.00 0.52 O ATOM 636 ND2 ASN A 42 6.614 30.820 12.493 1.00 0.61 N ATOM 0 H ASN A 42 8.292 26.441 12.466 1.00 0.32 H new ATOM 0 HA ASN A 42 8.777 29.253 12.743 1.00 0.32 H new ATOM 0 HB2 ASN A 42 7.272 28.086 11.090 1.00 0.35 H new ATOM 0 HB3 ASN A 42 6.199 27.637 12.401 1.00 0.35 H new ATOM 0 HD21 ASN A 42 6.115 31.703 12.387 1.00 0.61 H new ATOM 0 HD22 ASN A 42 7.469 30.780 13.048 1.00 0.61 H new ATOM 643 N GLY A 43 6.725 28.033 15.025 1.00 0.38 N ATOM 644 CA GLY A 43 6.161 28.243 16.398 1.00 0.42 C ATOM 645 C GLY A 43 4.633 28.427 16.360 1.00 0.38 C ATOM 646 O GLY A 43 4.101 29.270 17.055 1.00 0.49 O ATOM 0 H GLY A 43 6.363 27.204 14.554 1.00 0.38 H new ATOM 0 HA2 GLY A 43 6.410 27.390 17.029 1.00 0.42 H new ATOM 0 HA3 GLY A 43 6.623 29.120 16.852 1.00 0.42 H new ATOM 650 N VAL A 44 3.982 27.631 15.548 1.00 0.33 N ATOM 651 CA VAL A 44 2.484 27.692 15.403 1.00 0.31 C ATOM 652 C VAL A 44 1.851 26.286 15.499 1.00 0.29 C ATOM 653 O VAL A 44 1.331 25.763 14.534 1.00 0.34 O ATOM 654 CB VAL A 44 2.166 28.377 14.026 1.00 0.36 C ATOM 655 CG1 VAL A 44 2.561 29.869 14.083 1.00 0.48 C ATOM 656 CG2 VAL A 44 2.926 27.690 12.859 1.00 0.40 C ATOM 0 H VAL A 44 4.431 26.925 14.965 1.00 0.33 H new ATOM 0 HA VAL A 44 2.051 28.274 16.216 1.00 0.31 H new ATOM 0 HB VAL A 44 1.096 28.278 13.843 1.00 0.36 H new ATOM 0 HG11 VAL A 44 2.339 30.341 13.126 1.00 0.48 H new ATOM 0 HG12 VAL A 44 1.996 30.365 14.872 1.00 0.48 H new ATOM 0 HG13 VAL A 44 3.627 29.955 14.291 1.00 0.48 H new ATOM 0 HG21 VAL A 44 2.682 28.190 11.922 1.00 0.40 H new ATOM 0 HG22 VAL A 44 4.000 27.754 13.036 1.00 0.40 H new ATOM 0 HG23 VAL A 44 2.630 26.643 12.799 1.00 0.40 H new ATOM 666 N ASP A 45 1.913 25.713 16.677 1.00 0.26 N ATOM 667 CA ASP A 45 1.339 24.341 16.911 1.00 0.28 C ATOM 668 C ASP A 45 0.292 24.275 18.052 1.00 0.28 C ATOM 669 O ASP A 45 0.620 23.942 19.175 1.00 0.43 O ATOM 670 CB ASP A 45 2.530 23.376 17.201 1.00 0.39 C ATOM 671 CG ASP A 45 3.440 23.234 15.957 1.00 0.60 C ATOM 672 OD1 ASP A 45 4.013 24.242 15.576 1.00 0.88 O ATOM 673 OD2 ASP A 45 3.514 22.125 15.452 1.00 0.67 O ATOM 0 H ASP A 45 2.341 26.139 17.499 1.00 0.26 H new ATOM 0 HA ASP A 45 0.791 24.049 16.015 1.00 0.28 H new ATOM 0 HB2 ASP A 45 3.112 23.753 18.042 1.00 0.39 H new ATOM 0 HB3 ASP A 45 2.148 22.397 17.491 1.00 0.39 H new ATOM 678 N GLY A 46 -0.941 24.598 17.729 1.00 0.29 N ATOM 679 CA GLY A 46 -2.061 24.575 18.733 1.00 0.35 C ATOM 680 C GLY A 46 -3.069 23.487 18.314 1.00 0.32 C ATOM 681 O GLY A 46 -3.368 22.575 19.061 1.00 0.43 O ATOM 0 H GLY A 46 -1.225 24.883 16.792 1.00 0.29 H new ATOM 0 HA2 GLY A 46 -1.672 24.368 19.730 1.00 0.35 H new ATOM 0 HA3 GLY A 46 -2.550 25.548 18.778 1.00 0.35 H new ATOM 685 N GLU A 47 -3.549 23.650 17.110 1.00 0.31 N ATOM 686 CA GLU A 47 -4.539 22.735 16.454 1.00 0.35 C ATOM 687 C GLU A 47 -3.746 22.289 15.229 1.00 0.31 C ATOM 688 O GLU A 47 -3.238 23.144 14.534 1.00 0.35 O ATOM 689 CB GLU A 47 -5.783 23.568 16.095 1.00 0.44 C ATOM 690 CG GLU A 47 -6.789 22.816 15.178 1.00 0.56 C ATOM 691 CD GLU A 47 -6.240 22.634 13.741 1.00 0.54 C ATOM 692 OE1 GLU A 47 -6.072 23.648 13.080 1.00 0.70 O ATOM 693 OE2 GLU A 47 -6.022 21.484 13.395 1.00 0.72 O ATOM 0 H GLU A 47 -3.277 24.433 16.515 1.00 0.31 H new ATOM 0 HA GLU A 47 -4.904 21.892 17.041 1.00 0.35 H new ATOM 0 HB2 GLU A 47 -6.291 23.863 17.013 1.00 0.44 H new ATOM 0 HB3 GLU A 47 -5.466 24.485 15.598 1.00 0.44 H new ATOM 0 HG2 GLU A 47 -7.011 21.839 15.608 1.00 0.56 H new ATOM 0 HG3 GLU A 47 -7.728 23.368 15.140 1.00 0.56 H new ATOM 700 N TRP A 48 -3.646 21.008 14.977 1.00 0.37 N ATOM 701 CA TRP A 48 -2.854 20.567 13.783 1.00 0.38 C ATOM 702 C TRP A 48 -3.503 19.323 13.147 1.00 0.42 C ATOM 703 O TRP A 48 -3.255 18.214 13.585 1.00 0.57 O ATOM 704 CB TRP A 48 -1.508 20.308 14.329 1.00 0.38 C ATOM 705 CG TRP A 48 -0.310 20.672 13.457 1.00 0.39 C ATOM 706 CD1 TRP A 48 0.880 20.857 14.060 1.00 0.42 C ATOM 707 CD2 TRP A 48 -0.180 20.871 12.127 1.00 0.38 C ATOM 708 NE1 TRP A 48 1.686 21.165 13.075 1.00 0.43 N ATOM 709 CE2 TRP A 48 1.141 21.197 11.874 1.00 0.41 C ATOM 710 CE3 TRP A 48 -1.062 20.817 11.069 1.00 0.37 C ATOM 711 CZ2 TRP A 48 1.571 21.465 10.601 1.00 0.40 C ATOM 712 CZ3 TRP A 48 -0.631 21.084 9.794 1.00 0.38 C ATOM 713 CH2 TRP A 48 0.681 21.407 9.563 1.00 0.39 C ATOM 0 H TRP A 48 -4.067 20.262 15.531 1.00 0.37 H new ATOM 0 HA TRP A 48 -2.814 21.302 12.979 1.00 0.38 H new ATOM 0 HB2 TRP A 48 -1.417 20.852 15.269 1.00 0.38 H new ATOM 0 HB3 TRP A 48 -1.440 19.246 14.567 1.00 0.38 H new ATOM 0 HD1 TRP A 48 1.115 20.771 15.111 1.00 0.42 H new ATOM 0 HE1 TRP A 48 2.674 21.368 13.227 1.00 0.43 H new ATOM 0 HE3 TRP A 48 -2.097 20.563 11.244 1.00 0.37 H new ATOM 0 HZ2 TRP A 48 2.604 21.720 10.418 1.00 0.40 H new ATOM 0 HZ3 TRP A 48 -1.328 21.040 8.970 1.00 0.38 H new ATOM 0 HH2 TRP A 48 1.014 21.617 8.557 1.00 0.39 H new ATOM 724 N THR A 49 -4.313 19.515 12.144 1.00 0.40 N ATOM 725 CA THR A 49 -4.978 18.337 11.489 1.00 0.45 C ATOM 726 C THR A 49 -5.184 18.584 10.010 1.00 0.45 C ATOM 727 O THR A 49 -4.781 19.604 9.509 1.00 0.48 O ATOM 728 CB THR A 49 -6.350 18.048 12.123 1.00 0.50 C ATOM 729 OG1 THR A 49 -6.301 18.514 13.464 1.00 0.55 O ATOM 730 CG2 THR A 49 -6.436 16.535 12.313 1.00 0.59 C ATOM 0 H THR A 49 -4.547 20.425 11.747 1.00 0.40 H new ATOM 0 HA THR A 49 -4.318 17.482 11.635 1.00 0.45 H new ATOM 0 HB THR A 49 -7.148 18.483 11.521 1.00 0.50 H new ATOM 0 HG1 THR A 49 -6.353 19.493 13.472 1.00 0.55 H new ATOM 0 HG21 THR A 49 -7.396 16.279 12.762 1.00 0.59 H new ATOM 0 HG22 THR A 49 -6.344 16.041 11.346 1.00 0.59 H new ATOM 0 HG23 THR A 49 -5.629 16.204 12.967 1.00 0.59 H new ATOM 738 N TYR A 50 -5.812 17.652 9.347 1.00 0.50 N ATOM 739 CA TYR A 50 -6.061 17.779 7.881 1.00 0.55 C ATOM 740 C TYR A 50 -7.513 17.943 7.399 1.00 0.55 C ATOM 741 O TYR A 50 -8.469 17.788 8.133 1.00 0.60 O ATOM 742 CB TYR A 50 -5.370 16.534 7.260 1.00 0.63 C ATOM 743 CG TYR A 50 -6.338 15.487 6.681 1.00 0.60 C ATOM 744 CD1 TYR A 50 -7.207 14.804 7.512 1.00 0.71 C ATOM 745 CD2 TYR A 50 -6.345 15.208 5.331 1.00 0.65 C ATOM 746 CE1 TYR A 50 -8.066 13.856 6.996 1.00 0.81 C ATOM 747 CE2 TYR A 50 -7.204 14.259 4.813 1.00 0.67 C ATOM 748 CZ TYR A 50 -8.071 13.576 5.645 1.00 0.73 C ATOM 749 OH TYR A 50 -8.925 12.621 5.130 1.00 0.85 O ATOM 0 H TYR A 50 -6.169 16.793 9.766 1.00 0.50 H new ATOM 0 HA TYR A 50 -5.654 18.735 7.551 1.00 0.55 H new ATOM 0 HB2 TYR A 50 -4.697 16.865 6.469 1.00 0.63 H new ATOM 0 HB3 TYR A 50 -4.754 16.058 8.023 1.00 0.63 H new ATOM 0 HD1 TYR A 50 -7.213 15.014 8.571 1.00 0.71 H new ATOM 0 HD2 TYR A 50 -5.672 15.737 4.672 1.00 0.65 H new ATOM 0 HE1 TYR A 50 -8.740 13.329 7.655 1.00 0.81 H new ATOM 0 HE2 TYR A 50 -7.198 14.050 3.754 1.00 0.67 H new ATOM 0 HH TYR A 50 -8.795 12.555 4.161 1.00 0.85 H new ATOM 759 N ASP A 51 -7.563 18.260 6.129 1.00 0.54 N ATOM 760 CA ASP A 51 -8.808 18.493 5.341 1.00 0.57 C ATOM 761 C ASP A 51 -8.823 17.516 4.170 1.00 0.52 C ATOM 762 O ASP A 51 -7.796 17.244 3.578 1.00 0.54 O ATOM 763 CB ASP A 51 -8.786 19.938 4.845 1.00 0.62 C ATOM 764 CG ASP A 51 -9.919 20.160 3.837 1.00 0.69 C ATOM 765 OD1 ASP A 51 -11.057 20.199 4.276 1.00 0.86 O ATOM 766 OD2 ASP A 51 -9.573 20.265 2.674 1.00 0.72 O ATOM 0 H ASP A 51 -6.719 18.374 5.568 1.00 0.54 H new ATOM 0 HA ASP A 51 -9.703 18.334 5.943 1.00 0.57 H new ATOM 0 HB2 ASP A 51 -8.896 20.622 5.686 1.00 0.62 H new ATOM 0 HB3 ASP A 51 -7.825 20.157 4.380 1.00 0.62 H new ATOM 829 N THR A 56 -6.014 19.136 1.574 1.00 0.29 N ATOM 830 CA THR A 56 -5.058 20.134 2.141 1.00 0.27 C ATOM 831 C THR A 56 -4.883 19.770 3.618 1.00 0.28 C ATOM 832 O THR A 56 -5.606 18.952 4.149 1.00 0.38 O ATOM 833 CB THR A 56 -5.688 21.525 1.959 1.00 0.29 C ATOM 834 OG1 THR A 56 -5.900 21.657 0.559 1.00 0.34 O ATOM 835 CG2 THR A 56 -4.720 22.667 2.263 1.00 0.42 C ATOM 0 HA THR A 56 -4.083 20.135 1.654 1.00 0.27 H new ATOM 0 HB THR A 56 -6.560 21.588 2.610 1.00 0.29 H new ATOM 0 HG1 THR A 56 -6.275 20.824 0.205 1.00 0.34 H new ATOM 0 HG21 THR A 56 -5.226 23.621 2.116 1.00 0.42 H new ATOM 0 HG22 THR A 56 -4.381 22.591 3.296 1.00 0.42 H new ATOM 0 HG23 THR A 56 -3.862 22.604 1.594 1.00 0.42 H new ATOM 843 N PHE A 57 -3.922 20.386 4.248 1.00 0.25 N ATOM 844 CA PHE A 57 -3.665 20.106 5.689 1.00 0.26 C ATOM 845 C PHE A 57 -3.822 21.468 6.368 1.00 0.23 C ATOM 846 O PHE A 57 -3.690 22.484 5.717 1.00 0.26 O ATOM 847 CB PHE A 57 -2.250 19.527 5.786 1.00 0.30 C ATOM 848 CG PHE A 57 -2.214 18.414 6.845 1.00 0.34 C ATOM 849 CD1 PHE A 57 -2.453 18.696 8.164 1.00 0.44 C ATOM 850 CD2 PHE A 57 -1.964 17.099 6.477 1.00 0.34 C ATOM 851 CE1 PHE A 57 -2.451 17.702 9.111 1.00 0.52 C ATOM 852 CE2 PHE A 57 -1.962 16.095 7.427 1.00 0.41 C ATOM 853 CZ PHE A 57 -2.207 16.400 8.751 1.00 0.49 C ATOM 0 H PHE A 57 -3.300 21.075 3.825 1.00 0.25 H new ATOM 0 HA PHE A 57 -4.332 19.386 6.162 1.00 0.26 H new ATOM 0 HB2 PHE A 57 -1.942 19.131 4.818 1.00 0.30 H new ATOM 0 HB3 PHE A 57 -1.543 20.314 6.048 1.00 0.30 H new ATOM 0 HD1 PHE A 57 -2.646 19.716 8.463 1.00 0.44 H new ATOM 0 HD2 PHE A 57 -1.770 16.859 5.442 1.00 0.34 H new ATOM 0 HE1 PHE A 57 -2.643 17.946 10.146 1.00 0.52 H new ATOM 0 HE2 PHE A 57 -1.769 15.074 7.134 1.00 0.41 H new ATOM 0 HZ PHE A 57 -2.207 15.620 9.498 1.00 0.49 H new ATOM 863 N THR A 58 -4.100 21.496 7.643 1.00 0.27 N ATOM 864 CA THR A 58 -4.267 22.816 8.327 1.00 0.27 C ATOM 865 C THR A 58 -3.768 22.840 9.756 1.00 0.27 C ATOM 866 O THR A 58 -3.887 21.888 10.502 1.00 0.35 O ATOM 867 CB THR A 58 -5.707 23.213 8.445 1.00 0.29 C ATOM 868 OG1 THR A 58 -6.356 22.781 7.255 1.00 0.35 O ATOM 869 CG2 THR A 58 -5.892 24.743 8.455 1.00 0.37 C ATOM 0 H THR A 58 -4.218 20.675 8.237 1.00 0.27 H new ATOM 0 HA THR A 58 -3.686 23.488 7.695 1.00 0.27 H new ATOM 0 HB THR A 58 -6.097 22.783 9.367 1.00 0.29 H new ATOM 0 HG1 THR A 58 -7.305 23.022 7.294 1.00 0.35 H new ATOM 0 HG21 THR A 58 -6.952 24.981 8.542 1.00 0.37 H new ATOM 0 HG22 THR A 58 -5.354 25.169 9.302 1.00 0.37 H new ATOM 0 HG23 THR A 58 -5.501 25.163 7.528 1.00 0.37 H new ATOM 877 N VAL A 59 -3.237 23.975 10.072 1.00 0.27 N ATOM 878 CA VAL A 59 -2.699 24.214 11.425 1.00 0.27 C ATOM 879 C VAL A 59 -3.210 25.572 11.893 1.00 0.27 C ATOM 880 O VAL A 59 -3.305 26.514 11.134 1.00 0.36 O ATOM 881 CB VAL A 59 -1.201 24.162 11.297 1.00 0.29 C ATOM 882 CG1 VAL A 59 -0.748 25.155 10.290 1.00 0.30 C ATOM 883 CG2 VAL A 59 -0.487 24.352 12.642 1.00 0.38 C ATOM 0 H VAL A 59 -3.151 24.766 9.434 1.00 0.27 H new ATOM 0 HA VAL A 59 -3.013 23.476 12.163 1.00 0.27 H new ATOM 0 HB VAL A 59 -0.929 23.164 10.955 1.00 0.29 H new ATOM 0 HG11 VAL A 59 0.338 25.114 10.201 1.00 0.30 H new ATOM 0 HG12 VAL A 59 -1.200 24.927 9.325 1.00 0.30 H new ATOM 0 HG13 VAL A 59 -1.048 26.155 10.604 1.00 0.30 H new ATOM 0 HG21 VAL A 59 0.592 24.306 12.491 1.00 0.38 H new ATOM 0 HG22 VAL A 59 -0.753 25.322 13.061 1.00 0.38 H new ATOM 0 HG23 VAL A 59 -0.791 23.563 13.330 1.00 0.38 H new ATOM 893 N THR A 60 -3.531 25.622 13.147 1.00 0.35 N ATOM 894 CA THR A 60 -4.042 26.891 13.753 1.00 0.47 C ATOM 895 C THR A 60 -3.384 27.047 15.120 1.00 0.50 C ATOM 896 O THR A 60 -2.944 26.074 15.697 1.00 0.52 O ATOM 897 CB THR A 60 -5.581 26.791 13.875 1.00 0.56 C ATOM 898 OG1 THR A 60 -6.014 26.567 12.539 1.00 0.67 O ATOM 899 CG2 THR A 60 -6.237 28.120 14.290 1.00 0.73 C ATOM 0 H THR A 60 -3.464 24.835 13.792 1.00 0.35 H new ATOM 0 HA THR A 60 -3.804 27.761 13.141 1.00 0.47 H new ATOM 0 HB THR A 60 -5.841 26.032 14.613 1.00 0.56 H new ATOM 0 HG1 THR A 60 -6.133 25.606 12.391 1.00 0.67 H new ATOM 0 HG21 THR A 60 -7.317 27.987 14.359 1.00 0.73 H new ATOM 0 HG22 THR A 60 -5.847 28.431 15.259 1.00 0.73 H new ATOM 0 HG23 THR A 60 -6.012 28.884 13.546 1.00 0.73 H new