USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 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 36 LYS NZ :NH3+ -158:sc= 0.507 (180deg=-0.537) USER MOD Set 1.2: A 40 ASN : amide:sc= -0.555 K(o=-0.048,f=-1.8) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0333 USER MOD Single : A 7 THR OG1 : rot 37:sc= 0.598 USER MOD Single : A 8 TYR OH : rot 12:sc= 0.721 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.081 K(o=-0.081,f=0.79) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00842 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -130:sc= -0.0105 USER MOD Single : A 30 THR OG1 : rot -120:sc= 0.149 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.488 K(o=-0.49,f=-1.6) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.092) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.194 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 34:sc= 0.119 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.151 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.423 11.993 -3.774 1.00 0.48 N ATOM 77 CA THR A 6 2.323 12.947 -4.115 1.00 0.56 C ATOM 78 C THR A 6 2.465 14.244 -3.323 1.00 0.50 C ATOM 79 O THR A 6 3.169 14.285 -2.335 1.00 0.48 O ATOM 80 CB THR A 6 1.005 12.224 -3.806 1.00 0.61 C ATOM 81 OG1 THR A 6 -0.003 13.078 -4.324 1.00 0.79 O ATOM 82 CG2 THR A 6 0.696 12.112 -2.293 1.00 0.54 C ATOM 0 HA THR A 6 2.356 13.234 -5.166 1.00 0.56 H new ATOM 0 HB THR A 6 1.056 11.217 -4.220 1.00 0.61 H new ATOM 0 HG1 THR A 6 -0.884 12.679 -4.165 1.00 0.79 H new ATOM 0 HG21 THR A 6 -0.250 11.590 -2.153 1.00 0.54 H new ATOM 0 HG22 THR A 6 1.494 11.557 -1.799 1.00 0.54 H new ATOM 0 HG23 THR A 6 0.627 13.110 -1.861 1.00 0.54 H new ATOM 90 N THR A 7 1.782 15.269 -3.763 1.00 0.51 N ATOM 91 CA THR A 7 1.865 16.577 -3.051 1.00 0.45 C ATOM 92 C THR A 7 0.621 16.760 -2.182 1.00 0.34 C ATOM 93 O THR A 7 -0.444 16.254 -2.482 1.00 0.47 O ATOM 94 CB THR A 7 1.975 17.715 -4.110 1.00 0.57 C ATOM 95 OG1 THR A 7 2.083 18.924 -3.369 1.00 0.65 O ATOM 96 CG2 THR A 7 0.683 17.898 -4.940 1.00 0.68 C ATOM 0 H THR A 7 1.173 15.256 -4.581 1.00 0.51 H new ATOM 0 HA THR A 7 2.742 16.607 -2.405 1.00 0.45 H new ATOM 0 HB THR A 7 2.806 17.477 -4.774 1.00 0.57 H new ATOM 0 HG1 THR A 7 2.626 18.769 -2.568 1.00 0.65 H new ATOM 0 HG21 THR A 7 0.824 18.705 -5.659 1.00 0.68 H new ATOM 0 HG22 THR A 7 0.458 16.973 -5.471 1.00 0.68 H new ATOM 0 HG23 THR A 7 -0.145 18.145 -4.275 1.00 0.68 H new ATOM 104 N TYR A 8 0.826 17.488 -1.120 1.00 0.27 N ATOM 105 CA TYR A 8 -0.271 17.783 -0.149 1.00 0.21 C ATOM 106 C TYR A 8 -0.184 19.290 0.046 1.00 0.21 C ATOM 107 O TYR A 8 0.842 19.886 -0.229 1.00 0.30 O ATOM 108 CB TYR A 8 0.010 17.031 1.128 1.00 0.25 C ATOM 109 CG TYR A 8 -1.250 16.582 1.890 1.00 0.24 C ATOM 110 CD1 TYR A 8 -2.026 17.459 2.612 1.00 0.33 C ATOM 111 CD2 TYR A 8 -1.615 15.245 1.855 1.00 0.28 C ATOM 112 CE1 TYR A 8 -3.143 17.008 3.285 1.00 0.41 C ATOM 113 CE2 TYR A 8 -2.735 14.796 2.529 1.00 0.35 C ATOM 114 CZ TYR A 8 -3.508 15.680 3.250 1.00 0.41 C ATOM 115 OH TYR A 8 -4.630 15.234 3.922 1.00 0.54 O ATOM 0 H TYR A 8 1.727 17.901 -0.877 1.00 0.27 H new ATOM 0 HA TYR A 8 -1.266 17.484 -0.480 1.00 0.21 H new ATOM 0 HB2 TYR A 8 0.611 16.152 0.894 1.00 0.25 H new ATOM 0 HB3 TYR A 8 0.611 17.662 1.783 1.00 0.25 H new ATOM 0 HD1 TYR A 8 -1.760 18.505 2.652 1.00 0.33 H new ATOM 0 HD2 TYR A 8 -1.016 14.544 1.293 1.00 0.28 H new ATOM 0 HE1 TYR A 8 -3.741 17.708 3.849 1.00 0.41 H new ATOM 0 HE2 TYR A 8 -3.005 13.751 2.491 1.00 0.35 H new ATOM 0 HH TYR A 8 -5.160 16.003 4.219 1.00 0.54 H new ATOM 125 N LYS A 9 -1.246 19.858 0.530 1.00 0.24 N ATOM 126 CA LYS A 9 -1.259 21.344 0.748 1.00 0.29 C ATOM 127 C LYS A 9 -1.542 21.663 2.206 1.00 0.29 C ATOM 128 O LYS A 9 -2.205 20.900 2.874 1.00 0.37 O ATOM 129 CB LYS A 9 -2.346 21.949 -0.162 1.00 0.38 C ATOM 130 CG LYS A 9 -2.042 21.593 -1.652 1.00 0.42 C ATOM 131 CD LYS A 9 -3.247 21.907 -2.571 1.00 0.95 C ATOM 132 CE LYS A 9 -3.570 23.409 -2.575 1.00 1.59 C ATOM 133 NZ LYS A 9 -4.768 23.663 -3.426 1.00 2.26 N ATOM 0 H LYS A 9 -2.105 19.371 0.786 1.00 0.24 H new ATOM 0 HA LYS A 9 -0.287 21.770 0.501 1.00 0.29 H new ATOM 0 HB2 LYS A 9 -3.326 21.565 0.121 1.00 0.38 H new ATOM 0 HB3 LYS A 9 -2.379 23.031 -0.036 1.00 0.38 H new ATOM 0 HG2 LYS A 9 -1.170 22.154 -1.990 1.00 0.42 H new ATOM 0 HG3 LYS A 9 -1.790 20.535 -1.730 1.00 0.42 H new ATOM 0 HD2 LYS A 9 -3.028 21.577 -3.587 1.00 0.95 H new ATOM 0 HD3 LYS A 9 -4.119 21.346 -2.235 1.00 0.95 H new ATOM 0 HE2 LYS A 9 -3.755 23.754 -1.558 1.00 1.59 H new ATOM 0 HE3 LYS A 9 -2.717 23.973 -2.953 1.00 1.59 H new ATOM 0 HZ1 LYS A 9 -4.984 24.680 -3.427 1.00 2.26 H new ATOM 0 HZ2 LYS A 9 -4.576 23.349 -4.399 1.00 2.26 H new ATOM 0 HZ3 LYS A 9 -5.581 23.137 -3.047 1.00 2.26 H new ATOM 147 N LEU A 10 -1.021 22.776 2.657 1.00 0.38 N ATOM 148 CA LEU A 10 -1.225 23.206 4.071 1.00 0.41 C ATOM 149 C LEU A 10 -1.450 24.723 4.184 1.00 0.45 C ATOM 150 O LEU A 10 -0.687 25.495 3.643 1.00 0.50 O ATOM 151 CB LEU A 10 0.028 22.716 4.827 1.00 0.45 C ATOM 152 CG LEU A 10 0.289 23.243 6.265 1.00 0.54 C ATOM 153 CD1 LEU A 10 0.996 24.601 6.233 1.00 0.62 C ATOM 154 CD2 LEU A 10 -0.995 23.343 7.110 1.00 0.57 C ATOM 0 H LEU A 10 -0.455 23.413 2.096 1.00 0.38 H new ATOM 0 HA LEU A 10 -2.129 22.777 4.504 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -0.022 21.628 4.878 1.00 0.45 H new ATOM 0 HB3 LEU A 10 0.898 22.967 4.221 1.00 0.45 H new ATOM 0 HG LEU A 10 0.937 22.508 6.743 1.00 0.54 H new ATOM 0 HD11 LEU A 10 1.166 24.947 7.253 1.00 0.62 H new ATOM 0 HD12 LEU A 10 1.952 24.501 5.719 1.00 0.62 H new ATOM 0 HD13 LEU A 10 0.373 25.323 5.705 1.00 0.62 H new ATOM 0 HD21 LEU A 10 -0.748 23.717 8.104 1.00 0.57 H new ATOM 0 HD22 LEU A 10 -1.695 24.026 6.629 1.00 0.57 H new ATOM 0 HD23 LEU A 10 -1.451 22.357 7.196 1.00 0.57 H new ATOM 166 N VAL A 11 -2.494 25.088 4.886 1.00 0.50 N ATOM 167 CA VAL A 11 -2.854 26.523 5.104 1.00 0.53 C ATOM 168 C VAL A 11 -2.635 26.807 6.600 1.00 0.54 C ATOM 169 O VAL A 11 -2.837 25.958 7.448 1.00 0.59 O ATOM 170 CB VAL A 11 -4.334 26.759 4.773 1.00 0.57 C ATOM 171 CG1 VAL A 11 -4.687 28.264 4.842 1.00 0.66 C ATOM 172 CG2 VAL A 11 -4.684 26.209 3.370 1.00 0.63 C ATOM 0 H VAL A 11 -3.132 24.428 5.331 1.00 0.50 H new ATOM 0 HA VAL A 11 -2.249 27.169 4.468 1.00 0.53 H new ATOM 0 HB VAL A 11 -4.922 26.225 5.519 1.00 0.57 H new ATOM 0 HG11 VAL A 11 -5.742 28.402 4.603 1.00 0.66 H new ATOM 0 HG12 VAL A 11 -4.491 28.638 5.847 1.00 0.66 H new ATOM 0 HG13 VAL A 11 -4.078 28.814 4.125 1.00 0.66 H new ATOM 0 HG21 VAL A 11 -5.738 26.389 3.161 1.00 0.63 H new ATOM 0 HG22 VAL A 11 -4.074 26.712 2.620 1.00 0.63 H new ATOM 0 HG23 VAL A 11 -4.486 25.138 3.340 1.00 0.63 H new ATOM 182 N ILE A 12 -2.237 28.014 6.881 1.00 0.53 N ATOM 183 CA ILE A 12 -1.985 28.427 8.300 1.00 0.54 C ATOM 184 C ILE A 12 -3.099 29.436 8.630 1.00 0.49 C ATOM 185 O ILE A 12 -3.256 30.405 7.913 1.00 0.52 O ATOM 186 CB ILE A 12 -0.630 29.173 8.454 1.00 0.56 C ATOM 187 CG1 ILE A 12 0.575 28.471 7.762 1.00 0.62 C ATOM 188 CG2 ILE A 12 -0.348 29.382 9.968 1.00 0.59 C ATOM 189 CD1 ILE A 12 0.948 27.145 8.422 1.00 0.65 C ATOM 0 H ILE A 12 -2.072 28.743 6.187 1.00 0.53 H new ATOM 0 HA ILE A 12 -1.964 27.549 8.946 1.00 0.54 H new ATOM 0 HB ILE A 12 -0.730 30.128 7.938 1.00 0.56 H new ATOM 0 HG12 ILE A 12 0.333 28.294 6.714 1.00 0.62 H new ATOM 0 HG13 ILE A 12 1.438 29.137 7.782 1.00 0.62 H new ATOM 0 HG21 ILE A 12 0.600 29.905 10.093 1.00 0.59 H new ATOM 0 HG22 ILE A 12 -1.150 29.974 10.409 1.00 0.59 H new ATOM 0 HG23 ILE A 12 -0.297 28.414 10.466 1.00 0.59 H new ATOM 0 HD11 ILE A 12 1.794 26.702 7.896 1.00 0.65 H new ATOM 0 HD12 ILE A 12 1.219 27.320 9.463 1.00 0.65 H new ATOM 0 HD13 ILE A 12 0.097 26.465 8.378 1.00 0.65 H new ATOM 201 N ASN A 13 -3.837 29.193 9.681 1.00 0.50 N ATOM 202 CA ASN A 13 -4.937 30.120 10.081 1.00 0.49 C ATOM 203 C ASN A 13 -4.718 30.453 11.572 1.00 0.46 C ATOM 204 O ASN A 13 -5.523 30.130 12.425 1.00 0.61 O ATOM 205 CB ASN A 13 -6.274 29.376 9.817 1.00 0.64 C ATOM 206 CG ASN A 13 -7.476 30.318 9.983 1.00 0.71 C ATOM 207 OD1 ASN A 13 -7.740 30.846 11.043 1.00 0.81 O ATOM 208 ND2 ASN A 13 -8.236 30.557 8.951 1.00 0.86 N ATOM 0 H ASN A 13 -3.723 28.381 10.287 1.00 0.50 H new ATOM 0 HA ASN A 13 -4.956 31.056 9.522 1.00 0.49 H new ATOM 0 HB2 ASN A 13 -6.270 28.962 8.809 1.00 0.64 H new ATOM 0 HB3 ASN A 13 -6.368 28.537 10.506 1.00 0.64 H new ATOM 0 HD21 ASN A 13 -9.039 31.180 9.042 1.00 0.86 H new ATOM 0 HD22 ASN A 13 -8.028 30.121 8.053 1.00 0.86 H new ATOM 299 N GLY A 19 -1.327 32.376 5.577 1.00 0.43 N ATOM 300 CA GLY A 19 -1.017 32.033 4.145 1.00 0.53 C ATOM 301 C GLY A 19 -1.156 30.551 3.798 1.00 0.57 C ATOM 302 O GLY A 19 -1.577 29.759 4.616 1.00 0.57 O ATOM 0 HA2 GLY A 19 -1.679 32.607 3.497 1.00 0.53 H new ATOM 0 HA3 GLY A 19 0.002 32.350 3.922 1.00 0.53 H new ATOM 306 N GLU A 20 -0.786 30.252 2.573 1.00 0.62 N ATOM 307 CA GLU A 20 -0.846 28.852 2.042 1.00 0.68 C ATOM 308 C GLU A 20 0.527 28.388 1.523 1.00 0.67 C ATOM 309 O GLU A 20 1.197 29.102 0.803 1.00 0.80 O ATOM 310 CB GLU A 20 -1.851 28.780 0.881 1.00 0.71 C ATOM 311 CG GLU A 20 -3.254 29.254 1.331 1.00 0.73 C ATOM 312 CD GLU A 20 -4.295 29.174 0.187 1.00 0.90 C ATOM 313 OE1 GLU A 20 -3.902 29.124 -0.970 1.00 1.48 O ATOM 314 OE2 GLU A 20 -5.460 29.176 0.552 1.00 1.25 O ATOM 0 H GLU A 20 -0.437 30.938 1.904 1.00 0.62 H new ATOM 0 HA GLU A 20 -1.155 28.202 2.861 1.00 0.68 H new ATOM 0 HB2 GLU A 20 -1.502 29.399 0.054 1.00 0.71 H new ATOM 0 HB3 GLU A 20 -1.911 27.757 0.510 1.00 0.71 H new ATOM 0 HG2 GLU A 20 -3.590 28.643 2.169 1.00 0.73 H new ATOM 0 HG3 GLU A 20 -3.190 30.281 1.691 1.00 0.73 H new ATOM 321 N THR A 21 0.891 27.196 1.917 1.00 0.59 N ATOM 322 CA THR A 21 2.184 26.554 1.519 1.00 0.61 C ATOM 323 C THR A 21 1.878 25.085 1.190 1.00 0.52 C ATOM 324 O THR A 21 0.813 24.606 1.517 1.00 0.56 O ATOM 325 CB THR A 21 3.181 26.641 2.696 1.00 0.74 C ATOM 326 OG1 THR A 21 2.502 26.089 3.817 1.00 0.79 O ATOM 327 CG2 THR A 21 3.463 28.102 3.105 1.00 0.91 C ATOM 0 H THR A 21 0.318 26.613 2.527 1.00 0.59 H new ATOM 0 HA THR A 21 2.626 27.053 0.657 1.00 0.61 H new ATOM 0 HB THR A 21 4.108 26.146 2.408 1.00 0.74 H new ATOM 0 HG1 THR A 21 3.090 26.115 4.601 1.00 0.79 H new ATOM 0 HG21 THR A 21 4.169 28.118 3.936 1.00 0.91 H new ATOM 0 HG22 THR A 21 3.887 28.641 2.258 1.00 0.91 H new ATOM 0 HG23 THR A 21 2.532 28.580 3.410 1.00 0.91 H new ATOM 335 N THR A 22 2.789 24.395 0.554 1.00 0.52 N ATOM 336 CA THR A 22 2.536 22.950 0.216 1.00 0.45 C ATOM 337 C THR A 22 3.806 22.121 0.478 1.00 0.48 C ATOM 338 O THR A 22 4.866 22.670 0.714 1.00 0.57 O ATOM 339 CB THR A 22 2.130 22.822 -1.280 1.00 0.46 C ATOM 340 OG1 THR A 22 3.269 23.240 -2.020 1.00 0.67 O ATOM 341 CG2 THR A 22 1.038 23.837 -1.675 1.00 0.55 C ATOM 0 H THR A 22 3.693 24.760 0.253 1.00 0.52 H new ATOM 0 HA THR A 22 1.727 22.575 0.843 1.00 0.45 H new ATOM 0 HB THR A 22 1.782 21.805 -1.462 1.00 0.46 H new ATOM 0 HG1 THR A 22 3.076 23.180 -2.979 1.00 0.67 H new ATOM 0 HG21 THR A 22 0.787 23.710 -2.728 1.00 0.55 H new ATOM 0 HG22 THR A 22 0.149 23.670 -1.067 1.00 0.55 H new ATOM 0 HG23 THR A 22 1.405 24.850 -1.509 1.00 0.55 H new ATOM 349 N THR A 23 3.656 20.820 0.428 1.00 0.46 N ATOM 350 CA THR A 23 4.819 19.897 0.660 1.00 0.53 C ATOM 351 C THR A 23 4.698 18.661 -0.250 1.00 0.49 C ATOM 352 O THR A 23 3.719 18.496 -0.950 1.00 0.48 O ATOM 353 CB THR A 23 4.838 19.480 2.171 1.00 0.63 C ATOM 354 OG1 THR A 23 6.130 18.924 2.370 1.00 0.72 O ATOM 355 CG2 THR A 23 3.906 18.284 2.490 1.00 0.63 C ATOM 0 H THR A 23 2.771 20.351 0.235 1.00 0.46 H new ATOM 0 HA THR A 23 5.754 20.403 0.417 1.00 0.53 H new ATOM 0 HB THR A 23 4.552 20.346 2.768 1.00 0.63 H new ATOM 0 HG1 THR A 23 6.047 18.054 2.814 1.00 0.72 H new ATOM 0 HG21 THR A 23 3.968 18.048 3.552 1.00 0.63 H new ATOM 0 HG22 THR A 23 2.879 18.545 2.235 1.00 0.63 H new ATOM 0 HG23 THR A 23 4.215 17.416 1.907 1.00 0.63 H new ATOM 363 N GLU A 24 5.717 17.844 -0.175 1.00 0.57 N ATOM 364 CA GLU A 24 5.823 16.576 -0.961 1.00 0.59 C ATOM 365 C GLU A 24 5.774 15.485 0.121 1.00 0.58 C ATOM 366 O GLU A 24 6.562 15.518 1.047 1.00 0.74 O ATOM 367 CB GLU A 24 7.175 16.586 -1.717 1.00 0.76 C ATOM 368 CG GLU A 24 7.471 15.235 -2.435 1.00 0.75 C ATOM 369 CD GLU A 24 6.614 15.040 -3.705 1.00 0.87 C ATOM 370 OE1 GLU A 24 5.408 14.962 -3.560 1.00 1.66 O ATOM 371 OE2 GLU A 24 7.222 14.977 -4.762 1.00 1.09 O ATOM 0 H GLU A 24 6.520 18.014 0.430 1.00 0.57 H new ATOM 0 HA GLU A 24 5.045 16.430 -1.710 1.00 0.59 H new ATOM 0 HB2 GLU A 24 7.170 17.390 -2.453 1.00 0.76 H new ATOM 0 HB3 GLU A 24 7.979 16.803 -1.013 1.00 0.76 H new ATOM 0 HG2 GLU A 24 8.527 15.193 -2.703 1.00 0.75 H new ATOM 0 HG3 GLU A 24 7.285 14.412 -1.745 1.00 0.75 H new ATOM 378 N ALA A 25 4.861 14.557 -0.017 1.00 0.46 N ATOM 379 CA ALA A 25 4.725 13.454 0.984 1.00 0.46 C ATOM 380 C ALA A 25 4.683 12.072 0.324 1.00 0.43 C ATOM 381 O ALA A 25 4.574 11.941 -0.880 1.00 0.47 O ATOM 382 CB ALA A 25 3.437 13.698 1.786 1.00 0.44 C ATOM 0 H ALA A 25 4.196 14.516 -0.789 1.00 0.46 H new ATOM 0 HA ALA A 25 5.598 13.461 1.636 1.00 0.46 H new ATOM 0 HB1 ALA A 25 3.313 12.906 2.525 1.00 0.44 H new ATOM 0 HB2 ALA A 25 3.501 14.661 2.293 1.00 0.44 H new ATOM 0 HB3 ALA A 25 2.582 13.700 1.110 1.00 0.44 H new ATOM 388 N VAL A 26 4.757 11.080 1.175 1.00 0.44 N ATOM 389 CA VAL A 26 4.733 9.654 0.741 1.00 0.47 C ATOM 390 C VAL A 26 3.355 9.136 1.143 1.00 0.47 C ATOM 391 O VAL A 26 2.587 8.706 0.303 1.00 0.64 O ATOM 392 CB VAL A 26 5.886 8.919 1.478 1.00 0.56 C ATOM 393 CG1 VAL A 26 5.847 7.400 1.229 1.00 0.74 C ATOM 394 CG2 VAL A 26 7.235 9.470 0.960 1.00 0.69 C ATOM 0 H VAL A 26 4.835 11.207 2.184 1.00 0.44 H new ATOM 0 HA VAL A 26 4.883 9.504 -0.328 1.00 0.47 H new ATOM 0 HB VAL A 26 5.771 9.092 2.548 1.00 0.56 H new ATOM 0 HG11 VAL A 26 6.670 6.923 1.762 1.00 0.74 H new ATOM 0 HG12 VAL A 26 4.900 6.997 1.588 1.00 0.74 H new ATOM 0 HG13 VAL A 26 5.944 7.204 0.161 1.00 0.74 H new ATOM 0 HG21 VAL A 26 8.055 8.963 1.469 1.00 0.69 H new ATOM 0 HG22 VAL A 26 7.311 9.296 -0.113 1.00 0.69 H new ATOM 0 HG23 VAL A 26 7.291 10.540 1.159 1.00 0.69 H new ATOM 404 N ASP A 27 3.100 9.202 2.424 1.00 0.45 N ATOM 405 CA ASP A 27 1.798 8.743 2.996 1.00 0.53 C ATOM 406 C ASP A 27 1.133 9.906 3.761 1.00 0.44 C ATOM 407 O ASP A 27 1.742 10.931 4.007 1.00 0.43 O ATOM 408 CB ASP A 27 2.084 7.563 3.944 1.00 0.68 C ATOM 409 CG ASP A 27 0.773 7.059 4.577 1.00 0.79 C ATOM 410 OD1 ASP A 27 0.042 6.389 3.868 1.00 0.94 O ATOM 411 OD2 ASP A 27 0.578 7.388 5.735 1.00 0.82 O ATOM 0 H ASP A 27 3.757 9.564 3.115 1.00 0.45 H new ATOM 0 HA ASP A 27 1.119 8.423 2.206 1.00 0.53 H new ATOM 0 HB2 ASP A 27 2.565 6.754 3.395 1.00 0.68 H new ATOM 0 HB3 ASP A 27 2.777 7.875 4.725 1.00 0.68 H new ATOM 416 N ALA A 28 -0.114 9.707 4.115 1.00 0.47 N ATOM 417 CA ALA A 28 -0.893 10.740 4.871 1.00 0.48 C ATOM 418 C ALA A 28 -0.069 11.184 6.092 1.00 0.41 C ATOM 419 O ALA A 28 0.117 12.358 6.349 1.00 0.44 O ATOM 420 CB ALA A 28 -2.225 10.120 5.312 1.00 0.66 C ATOM 0 H ALA A 28 -0.635 8.855 3.908 1.00 0.47 H new ATOM 0 HA ALA A 28 -1.095 11.611 4.247 1.00 0.48 H new ATOM 0 HB1 ALA A 28 -2.805 10.859 5.864 1.00 0.66 H new ATOM 0 HB2 ALA A 28 -2.786 9.801 4.434 1.00 0.66 H new ATOM 0 HB3 ALA A 28 -2.031 9.259 5.952 1.00 0.66 H new ATOM 426 N ALA A 29 0.404 10.198 6.813 1.00 0.44 N ATOM 427 CA ALA A 29 1.229 10.454 8.029 1.00 0.49 C ATOM 428 C ALA A 29 2.422 11.343 7.664 1.00 0.42 C ATOM 429 O ALA A 29 2.667 12.324 8.334 1.00 0.52 O ATOM 430 CB ALA A 29 1.716 9.110 8.586 1.00 0.69 C ATOM 0 H ALA A 29 0.250 9.211 6.605 1.00 0.44 H new ATOM 0 HA ALA A 29 0.634 10.966 8.785 1.00 0.49 H new ATOM 0 HB1 ALA A 29 2.321 9.283 9.476 1.00 0.69 H new ATOM 0 HB2 ALA A 29 0.857 8.491 8.846 1.00 0.69 H new ATOM 0 HB3 ALA A 29 2.316 8.600 7.833 1.00 0.69 H new ATOM 436 N THR A 30 3.133 10.984 6.620 1.00 0.44 N ATOM 437 CA THR A 30 4.318 11.798 6.185 1.00 0.43 C ATOM 438 C THR A 30 3.937 13.278 6.143 1.00 0.39 C ATOM 439 O THR A 30 4.582 14.100 6.761 1.00 0.45 O ATOM 440 CB THR A 30 4.786 11.364 4.769 1.00 0.47 C ATOM 441 OG1 THR A 30 5.019 9.966 4.853 1.00 0.57 O ATOM 442 CG2 THR A 30 6.163 11.976 4.432 1.00 0.57 C ATOM 0 H THR A 30 2.944 10.161 6.048 1.00 0.44 H new ATOM 0 HA THR A 30 5.127 11.637 6.898 1.00 0.43 H new ATOM 0 HB THR A 30 4.045 11.667 4.030 1.00 0.47 H new ATOM 0 HG1 THR A 30 5.955 9.777 4.634 1.00 0.57 H new ATOM 0 HG21 THR A 30 6.469 11.657 3.436 1.00 0.57 H new ATOM 0 HG22 THR A 30 6.095 13.063 4.460 1.00 0.57 H new ATOM 0 HG23 THR A 30 6.899 11.640 5.162 1.00 0.57 H new ATOM 450 N ALA A 31 2.891 13.561 5.406 1.00 0.36 N ATOM 451 CA ALA A 31 2.408 14.975 5.284 1.00 0.36 C ATOM 452 C ALA A 31 2.280 15.598 6.665 1.00 0.37 C ATOM 453 O ALA A 31 2.886 16.620 6.926 1.00 0.42 O ATOM 454 CB ALA A 31 1.028 15.019 4.598 1.00 0.39 C ATOM 0 H ALA A 31 2.349 12.874 4.882 1.00 0.36 H new ATOM 0 HA ALA A 31 3.130 15.530 4.685 1.00 0.36 H new ATOM 0 HB1 ALA A 31 0.694 16.054 4.518 1.00 0.39 H new ATOM 0 HB2 ALA A 31 1.103 14.584 3.601 1.00 0.39 H new ATOM 0 HB3 ALA A 31 0.310 14.450 5.189 1.00 0.39 H new ATOM 460 N GLU A 32 1.493 14.948 7.489 1.00 0.35 N ATOM 461 CA GLU A 32 1.272 15.444 8.876 1.00 0.35 C ATOM 462 C GLU A 32 2.598 15.789 9.544 1.00 0.38 C ATOM 463 O GLU A 32 2.774 16.893 10.004 1.00 0.49 O ATOM 464 CB GLU A 32 0.559 14.370 9.728 1.00 0.42 C ATOM 465 CG GLU A 32 0.344 14.921 11.167 1.00 0.45 C ATOM 466 CD GLU A 32 -0.255 13.824 12.066 1.00 0.94 C ATOM 467 OE1 GLU A 32 -1.391 13.463 11.804 1.00 1.26 O ATOM 468 OE2 GLU A 32 0.465 13.409 12.963 1.00 1.25 O ATOM 0 H GLU A 32 0.993 14.090 7.255 1.00 0.35 H new ATOM 0 HA GLU A 32 0.651 16.338 8.811 1.00 0.35 H new ATOM 0 HB2 GLU A 32 -0.399 14.109 9.279 1.00 0.42 H new ATOM 0 HB3 GLU A 32 1.156 13.458 9.760 1.00 0.42 H new ATOM 0 HG2 GLU A 32 1.293 15.263 11.580 1.00 0.45 H new ATOM 0 HG3 GLU A 32 -0.321 15.784 11.139 1.00 0.45 H new ATOM 475 N LYS A 33 3.493 14.839 9.564 1.00 0.37 N ATOM 476 CA LYS A 33 4.816 15.074 10.209 1.00 0.44 C ATOM 477 C LYS A 33 5.623 16.225 9.620 1.00 0.42 C ATOM 478 O LYS A 33 6.087 17.056 10.375 1.00 0.49 O ATOM 479 CB LYS A 33 5.643 13.765 10.131 1.00 0.50 C ATOM 480 CG LYS A 33 4.904 12.596 10.843 1.00 0.53 C ATOM 481 CD LYS A 33 4.706 12.891 12.352 1.00 0.60 C ATOM 482 CE LYS A 33 3.893 11.754 12.990 1.00 0.69 C ATOM 483 NZ LYS A 33 3.621 12.071 14.420 1.00 0.96 N ATOM 0 H LYS A 33 3.365 13.910 9.162 1.00 0.37 H new ATOM 0 HA LYS A 33 4.608 15.366 11.238 1.00 0.44 H new ATOM 0 HB2 LYS A 33 5.822 13.505 9.088 1.00 0.50 H new ATOM 0 HB3 LYS A 33 6.618 13.919 10.593 1.00 0.50 H new ATOM 0 HG2 LYS A 33 3.935 12.435 10.371 1.00 0.53 H new ATOM 0 HG3 LYS A 33 5.474 11.675 10.722 1.00 0.53 H new ATOM 0 HD2 LYS A 33 5.673 12.983 12.846 1.00 0.60 H new ATOM 0 HD3 LYS A 33 4.189 13.841 12.484 1.00 0.60 H new ATOM 0 HE2 LYS A 33 2.954 11.620 12.453 1.00 0.69 H new ATOM 0 HE3 LYS A 33 4.441 10.815 12.914 1.00 0.69 H new ATOM 0 HZ1 LYS A 33 3.071 11.299 14.848 1.00 0.96 H new ATOM 0 HZ2 LYS A 33 4.521 12.178 14.929 1.00 0.96 H new ATOM 0 HZ3 LYS A 33 3.081 12.957 14.482 1.00 0.96 H new ATOM 497 N VAL A 34 5.777 16.280 8.323 1.00 0.42 N ATOM 498 CA VAL A 34 6.576 17.410 7.745 1.00 0.43 C ATOM 499 C VAL A 34 5.916 18.744 8.083 1.00 0.41 C ATOM 500 O VAL A 34 6.555 19.622 8.634 1.00 0.48 O ATOM 501 CB VAL A 34 6.676 17.197 6.204 1.00 0.45 C ATOM 502 CG1 VAL A 34 7.451 18.362 5.545 1.00 0.51 C ATOM 503 CG2 VAL A 34 7.434 15.880 5.919 1.00 0.58 C ATOM 0 H VAL A 34 5.397 15.613 7.651 1.00 0.42 H new ATOM 0 HA VAL A 34 7.580 17.428 8.170 1.00 0.43 H new ATOM 0 HB VAL A 34 5.667 17.156 5.793 1.00 0.45 H new ATOM 0 HG11 VAL A 34 7.511 18.197 4.469 1.00 0.51 H new ATOM 0 HG12 VAL A 34 6.932 19.300 5.739 1.00 0.51 H new ATOM 0 HG13 VAL A 34 8.457 18.411 5.961 1.00 0.51 H new ATOM 0 HG21 VAL A 34 7.506 15.727 4.842 1.00 0.58 H new ATOM 0 HG22 VAL A 34 8.436 15.937 6.345 1.00 0.58 H new ATOM 0 HG23 VAL A 34 6.895 15.046 6.368 1.00 0.58 H new ATOM 513 N PHE A 35 4.656 18.861 7.756 1.00 0.34 N ATOM 514 CA PHE A 35 3.931 20.126 8.048 1.00 0.34 C ATOM 515 C PHE A 35 4.041 20.460 9.543 1.00 0.31 C ATOM 516 O PHE A 35 4.380 21.569 9.903 1.00 0.34 O ATOM 517 CB PHE A 35 2.453 19.962 7.639 1.00 0.35 C ATOM 518 CG PHE A 35 2.238 20.119 6.117 1.00 0.38 C ATOM 519 CD1 PHE A 35 2.862 21.133 5.402 1.00 0.46 C ATOM 520 CD2 PHE A 35 1.393 19.257 5.440 1.00 0.40 C ATOM 521 CE1 PHE A 35 2.644 21.281 4.049 1.00 0.52 C ATOM 522 CE2 PHE A 35 1.174 19.407 4.083 1.00 0.45 C ATOM 523 CZ PHE A 35 1.800 20.421 3.385 1.00 0.50 C ATOM 0 H PHE A 35 4.101 18.136 7.301 1.00 0.34 H new ATOM 0 HA PHE A 35 4.373 20.945 7.481 1.00 0.34 H new ATOM 0 HB2 PHE A 35 2.100 18.980 7.953 1.00 0.35 H new ATOM 0 HB3 PHE A 35 1.850 20.701 8.166 1.00 0.35 H new ATOM 0 HD1 PHE A 35 3.527 21.814 5.913 1.00 0.46 H new ATOM 0 HD2 PHE A 35 0.900 18.460 5.977 1.00 0.40 H new ATOM 0 HE1 PHE A 35 3.138 22.075 3.508 1.00 0.52 H new ATOM 0 HE2 PHE A 35 0.511 18.729 3.567 1.00 0.45 H new ATOM 0 HZ PHE A 35 1.628 20.538 2.325 1.00 0.50 H new ATOM 533 N LYS A 36 3.760 19.489 10.376 1.00 0.30 N ATOM 534 CA LYS A 36 3.830 19.686 11.847 1.00 0.30 C ATOM 535 C LYS A 36 5.208 20.200 12.264 1.00 0.34 C ATOM 536 O LYS A 36 5.275 21.220 12.916 1.00 0.40 O ATOM 537 CB LYS A 36 3.494 18.329 12.506 1.00 0.36 C ATOM 538 CG LYS A 36 3.493 18.438 14.037 1.00 0.44 C ATOM 539 CD LYS A 36 3.044 17.082 14.640 1.00 0.55 C ATOM 540 CE LYS A 36 3.138 17.159 16.170 1.00 0.85 C ATOM 541 NZ LYS A 36 4.564 17.314 16.581 1.00 1.28 N ATOM 0 H LYS A 36 3.480 18.552 10.087 1.00 0.30 H new ATOM 0 HA LYS A 36 3.116 20.442 12.173 1.00 0.30 H new ATOM 0 HB2 LYS A 36 2.517 17.988 12.163 1.00 0.36 H new ATOM 0 HB3 LYS A 36 4.222 17.580 12.193 1.00 0.36 H new ATOM 0 HG2 LYS A 36 4.489 18.699 14.396 1.00 0.44 H new ATOM 0 HG3 LYS A 36 2.820 19.234 14.357 1.00 0.44 H new ATOM 0 HD2 LYS A 36 2.022 16.855 14.337 1.00 0.55 H new ATOM 0 HD3 LYS A 36 3.674 16.276 14.264 1.00 0.55 H new ATOM 0 HE2 LYS A 36 2.550 18.000 16.538 1.00 0.85 H new ATOM 0 HE3 LYS A 36 2.717 16.257 16.615 1.00 0.85 H new ATOM 0 HZ1 LYS A 36 4.678 16.999 17.566 1.00 1.28 H new ATOM 0 HZ2 LYS A 36 5.168 16.738 15.961 1.00 1.28 H new ATOM 0 HZ3 LYS A 36 4.841 18.313 16.503 1.00 1.28 H new ATOM 555 N GLN A 37 6.260 19.511 11.890 1.00 0.37 N ATOM 556 CA GLN A 37 7.635 19.971 12.267 1.00 0.44 C ATOM 557 C GLN A 37 7.778 21.461 11.936 1.00 0.39 C ATOM 558 O GLN A 37 8.138 22.247 12.786 1.00 0.41 O ATOM 559 CB GLN A 37 8.672 19.128 11.483 1.00 0.59 C ATOM 560 CG GLN A 37 10.131 19.569 11.789 1.00 0.75 C ATOM 561 CD GLN A 37 10.473 19.383 13.276 1.00 0.83 C ATOM 562 OE1 GLN A 37 9.988 20.087 14.138 1.00 0.83 O ATOM 563 NE2 GLN A 37 11.307 18.438 13.618 1.00 1.05 N ATOM 0 H GLN A 37 6.226 18.652 11.341 1.00 0.37 H new ATOM 0 HA GLN A 37 7.805 19.838 13.335 1.00 0.44 H new ATOM 0 HB2 GLN A 37 8.550 18.075 11.738 1.00 0.59 H new ATOM 0 HB3 GLN A 37 8.482 19.221 10.414 1.00 0.59 H new ATOM 0 HG2 GLN A 37 10.824 18.989 11.179 1.00 0.75 H new ATOM 0 HG3 GLN A 37 10.262 20.615 11.512 1.00 0.75 H new ATOM 0 HE21 GLN A 37 11.721 17.840 12.903 1.00 1.05 H new ATOM 0 HE22 GLN A 37 11.544 18.298 14.600 1.00 1.05 H new ATOM 572 N TYR A 38 7.479 21.790 10.707 1.00 0.40 N ATOM 573 CA TYR A 38 7.567 23.204 10.228 1.00 0.38 C ATOM 574 C TYR A 38 6.786 24.164 11.145 1.00 0.37 C ATOM 575 O TYR A 38 7.344 25.092 11.694 1.00 0.44 O ATOM 576 CB TYR A 38 7.023 23.231 8.768 1.00 0.41 C ATOM 577 CG TYR A 38 6.697 24.660 8.291 1.00 0.39 C ATOM 578 CD1 TYR A 38 7.670 25.640 8.245 1.00 0.57 C ATOM 579 CD2 TYR A 38 5.408 24.979 7.899 1.00 0.65 C ATOM 580 CE1 TYR A 38 7.362 26.916 7.816 1.00 0.70 C ATOM 581 CE2 TYR A 38 5.099 26.255 7.470 1.00 0.81 C ATOM 582 CZ TYR A 38 6.074 27.231 7.426 1.00 0.74 C ATOM 583 OH TYR A 38 5.759 28.504 6.997 1.00 1.02 O ATOM 0 H TYR A 38 7.171 21.124 9.999 1.00 0.40 H new ATOM 0 HA TYR A 38 8.601 23.549 10.252 1.00 0.38 H new ATOM 0 HB2 TYR A 38 7.761 22.787 8.100 1.00 0.41 H new ATOM 0 HB3 TYR A 38 6.125 22.616 8.706 1.00 0.41 H new ATOM 0 HD1 TYR A 38 8.680 25.406 8.547 1.00 0.57 H new ATOM 0 HD2 TYR A 38 4.637 24.223 7.929 1.00 0.65 H new ATOM 0 HE1 TYR A 38 8.132 27.672 7.785 1.00 0.70 H new ATOM 0 HE2 TYR A 38 4.089 26.490 7.167 1.00 0.81 H new ATOM 0 HH TYR A 38 4.809 28.544 6.762 1.00 1.02 H new ATOM 593 N ALA A 39 5.512 23.906 11.297 1.00 0.36 N ATOM 594 CA ALA A 39 4.670 24.788 12.165 1.00 0.42 C ATOM 595 C ALA A 39 5.156 24.847 13.610 1.00 0.34 C ATOM 596 O ALA A 39 5.037 25.883 14.228 1.00 0.45 O ATOM 597 CB ALA A 39 3.229 24.286 12.135 1.00 0.55 C ATOM 0 H ALA A 39 5.019 23.127 10.861 1.00 0.36 H new ATOM 0 HA ALA A 39 4.743 25.799 11.765 1.00 0.42 H new ATOM 0 HB1 ALA A 39 2.609 24.923 12.765 1.00 0.55 H new ATOM 0 HB2 ALA A 39 2.855 24.314 11.111 1.00 0.55 H new ATOM 0 HB3 ALA A 39 3.193 23.262 12.507 1.00 0.55 H new ATOM 603 N ASN A 40 5.676 23.756 14.109 1.00 0.33 N ATOM 604 CA ASN A 40 6.182 23.734 15.516 1.00 0.38 C ATOM 605 C ASN A 40 7.413 24.643 15.569 1.00 0.45 C ATOM 606 O ASN A 40 7.454 25.559 16.368 1.00 0.56 O ATOM 607 CB ASN A 40 6.529 22.266 15.882 1.00 0.49 C ATOM 608 CG ASN A 40 5.247 21.414 15.999 1.00 0.59 C ATOM 609 OD1 ASN A 40 5.301 20.242 16.311 1.00 0.73 O ATOM 610 ND2 ASN A 40 4.072 21.939 15.764 1.00 0.70 N ATOM 0 H ASN A 40 5.773 22.876 13.602 1.00 0.33 H new ATOM 0 HA ASN A 40 5.445 24.095 16.233 1.00 0.38 H new ATOM 0 HB2 ASN A 40 7.185 21.842 15.122 1.00 0.49 H new ATOM 0 HB3 ASN A 40 7.076 22.241 16.825 1.00 0.49 H new ATOM 0 HD21 ASN A 40 3.232 21.366 15.845 1.00 0.70 H new ATOM 0 HD22 ASN A 40 3.996 22.921 15.500 1.00 0.70 H new ATOM 617 N ASP A 41 8.365 24.349 14.715 1.00 0.43 N ATOM 618 CA ASP A 41 9.640 25.127 14.603 1.00 0.52 C ATOM 619 C ASP A 41 9.303 26.621 14.686 1.00 0.60 C ATOM 620 O ASP A 41 9.862 27.359 15.474 1.00 0.79 O ATOM 621 CB ASP A 41 10.282 24.767 13.261 1.00 0.55 C ATOM 622 CG ASP A 41 11.661 25.432 13.087 1.00 0.91 C ATOM 623 OD1 ASP A 41 11.673 26.643 12.925 1.00 1.15 O ATOM 624 OD2 ASP A 41 12.626 24.688 13.127 1.00 1.14 O ATOM 0 H ASP A 41 8.306 23.567 14.063 1.00 0.43 H new ATOM 0 HA ASP A 41 10.339 24.892 15.405 1.00 0.52 H new ATOM 0 HB2 ASP A 41 10.389 23.685 13.189 1.00 0.55 H new ATOM 0 HB3 ASP A 41 9.624 25.077 12.449 1.00 0.55 H new ATOM 629 N ASN A 42 8.374 26.988 13.837 1.00 0.58 N ATOM 630 CA ASN A 42 7.895 28.399 13.757 1.00 0.71 C ATOM 631 C ASN A 42 7.263 28.836 15.100 1.00 0.77 C ATOM 632 O ASN A 42 7.724 29.778 15.714 1.00 0.99 O ATOM 633 CB ASN A 42 6.876 28.464 12.604 1.00 0.74 C ATOM 634 CG ASN A 42 6.385 29.895 12.317 1.00 0.99 C ATOM 635 OD1 ASN A 42 5.536 30.101 11.472 1.00 1.09 O ATOM 636 ND2 ASN A 42 6.871 30.912 12.975 1.00 1.16 N ATOM 0 H ASN A 42 7.919 26.352 13.182 1.00 0.58 H new ATOM 0 HA ASN A 42 8.721 29.084 13.566 1.00 0.71 H new ATOM 0 HB2 ASN A 42 7.329 28.053 11.702 1.00 0.74 H new ATOM 0 HB3 ASN A 42 6.020 27.834 12.846 1.00 0.74 H new ATOM 0 HD21 ASN A 42 6.537 31.855 12.775 1.00 1.16 H new ATOM 0 HD22 ASN A 42 7.584 30.764 13.689 1.00 1.16 H new ATOM 643 N GLY A 43 6.232 28.136 15.506 1.00 0.63 N ATOM 644 CA GLY A 43 5.505 28.425 16.782 1.00 0.74 C ATOM 645 C GLY A 43 4.091 28.921 16.458 1.00 0.63 C ATOM 646 O GLY A 43 3.605 29.847 17.077 1.00 0.78 O ATOM 0 H GLY A 43 5.851 27.346 14.985 1.00 0.63 H new ATOM 0 HA2 GLY A 43 5.456 27.527 17.397 1.00 0.74 H new ATOM 0 HA3 GLY A 43 6.044 29.177 17.359 1.00 0.74 H new ATOM 650 N VAL A 44 3.480 28.277 15.493 1.00 0.49 N ATOM 651 CA VAL A 44 2.093 28.658 15.074 1.00 0.55 C ATOM 652 C VAL A 44 1.175 27.423 15.027 1.00 0.52 C ATOM 653 O VAL A 44 0.597 27.091 14.011 1.00 0.74 O ATOM 654 CB VAL A 44 2.228 29.388 13.684 1.00 0.70 C ATOM 655 CG1 VAL A 44 2.823 28.457 12.597 1.00 0.69 C ATOM 656 CG2 VAL A 44 0.860 29.953 13.217 1.00 0.87 C ATOM 0 H VAL A 44 3.885 27.498 14.974 1.00 0.49 H new ATOM 0 HA VAL A 44 1.622 29.330 15.791 1.00 0.55 H new ATOM 0 HB VAL A 44 2.920 30.218 13.827 1.00 0.70 H new ATOM 0 HG11 VAL A 44 2.899 29.000 11.655 1.00 0.69 H new ATOM 0 HG12 VAL A 44 3.814 28.125 12.905 1.00 0.69 H new ATOM 0 HG13 VAL A 44 2.175 27.591 12.465 1.00 0.69 H new ATOM 0 HG21 VAL A 44 0.981 30.452 12.255 1.00 0.87 H new ATOM 0 HG22 VAL A 44 0.145 29.137 13.115 1.00 0.87 H new ATOM 0 HG23 VAL A 44 0.491 30.668 13.953 1.00 0.87 H new ATOM 666 N ASP A 45 1.069 26.772 16.157 1.00 0.42 N ATOM 667 CA ASP A 45 0.213 25.546 16.266 1.00 0.46 C ATOM 668 C ASP A 45 -0.681 25.481 17.523 1.00 0.45 C ATOM 669 O ASP A 45 -0.200 25.554 18.637 1.00 0.63 O ATOM 670 CB ASP A 45 1.153 24.302 16.201 1.00 0.50 C ATOM 671 CG ASP A 45 2.319 24.401 17.208 1.00 0.53 C ATOM 672 OD1 ASP A 45 3.182 25.232 16.971 1.00 0.64 O ATOM 673 OD2 ASP A 45 2.278 23.636 18.158 1.00 0.76 O ATOM 0 H ASP A 45 1.543 27.039 17.020 1.00 0.42 H new ATOM 0 HA ASP A 45 -0.492 25.572 15.435 1.00 0.46 H new ATOM 0 HB2 ASP A 45 0.575 23.401 16.404 1.00 0.50 H new ATOM 0 HB3 ASP A 45 1.553 24.203 15.192 1.00 0.50 H new ATOM 678 N GLY A 46 -1.966 25.346 17.277 1.00 0.33 N ATOM 679 CA GLY A 46 -3.011 25.255 18.355 1.00 0.34 C ATOM 680 C GLY A 46 -3.772 23.952 18.074 1.00 0.33 C ATOM 681 O GLY A 46 -3.753 23.019 18.854 1.00 0.44 O ATOM 0 H GLY A 46 -2.349 25.293 16.333 1.00 0.33 H new ATOM 0 HA2 GLY A 46 -2.554 25.238 19.345 1.00 0.34 H new ATOM 0 HA3 GLY A 46 -3.680 26.115 18.327 1.00 0.34 H new ATOM 685 N GLU A 47 -4.422 23.964 16.939 1.00 0.29 N ATOM 686 CA GLU A 47 -5.230 22.803 16.435 1.00 0.31 C ATOM 687 C GLU A 47 -4.391 22.416 15.214 1.00 0.29 C ATOM 688 O GLU A 47 -4.012 23.303 14.478 1.00 0.36 O ATOM 689 CB GLU A 47 -6.637 23.283 16.022 1.00 0.36 C ATOM 690 CG GLU A 47 -7.323 24.005 17.206 1.00 0.48 C ATOM 691 CD GLU A 47 -7.395 23.079 18.437 1.00 0.70 C ATOM 692 OE1 GLU A 47 -8.108 22.094 18.337 1.00 0.97 O ATOM 693 OE2 GLU A 47 -6.731 23.414 19.404 1.00 0.98 O ATOM 0 H GLU A 47 -4.427 24.767 16.310 1.00 0.29 H new ATOM 0 HA GLU A 47 -5.400 21.994 17.145 1.00 0.31 H new ATOM 0 HB2 GLU A 47 -6.563 23.957 15.169 1.00 0.36 H new ATOM 0 HB3 GLU A 47 -7.241 22.433 15.705 1.00 0.36 H new ATOM 0 HG2 GLU A 47 -6.770 24.910 17.457 1.00 0.48 H new ATOM 0 HG3 GLU A 47 -8.328 24.315 16.918 1.00 0.48 H new ATOM 700 N TRP A 48 -4.113 21.155 14.999 1.00 0.45 N ATOM 701 CA TRP A 48 -3.273 20.783 13.809 1.00 0.47 C ATOM 702 C TRP A 48 -3.811 19.517 13.117 1.00 0.48 C ATOM 703 O TRP A 48 -3.510 18.413 13.534 1.00 0.56 O ATOM 704 CB TRP A 48 -1.916 20.613 14.381 1.00 0.49 C ATOM 705 CG TRP A 48 -0.712 21.057 13.547 1.00 0.50 C ATOM 706 CD1 TRP A 48 0.456 21.266 14.189 1.00 0.54 C ATOM 707 CD2 TRP A 48 -0.549 21.310 12.226 1.00 0.48 C ATOM 708 NE1 TRP A 48 1.278 21.635 13.238 1.00 0.55 N ATOM 709 CE2 TRP A 48 0.764 21.692 12.024 1.00 0.52 C ATOM 710 CE3 TRP A 48 -1.390 21.264 11.135 1.00 0.48 C ATOM 711 CZ2 TRP A 48 1.227 22.016 10.776 1.00 0.55 C ATOM 712 CZ3 TRP A 48 -0.929 21.590 9.884 1.00 0.50 C ATOM 713 CH2 TRP A 48 0.379 21.967 9.706 1.00 0.53 C ATOM 0 H TRP A 48 -4.422 20.377 15.581 1.00 0.45 H new ATOM 0 HA TRP A 48 -3.281 21.532 13.018 1.00 0.47 H new ATOM 0 HB2 TRP A 48 -1.884 21.156 15.325 1.00 0.49 H new ATOM 0 HB3 TRP A 48 -1.785 19.557 14.616 1.00 0.49 H new ATOM 0 HD1 TRP A 48 0.665 21.155 15.243 1.00 0.54 H new ATOM 0 HE1 TRP A 48 2.254 21.864 13.424 1.00 0.55 H new ATOM 0 HE3 TRP A 48 -2.421 20.969 11.266 1.00 0.48 H new ATOM 0 HZ2 TRP A 48 2.257 22.309 10.639 1.00 0.55 H new ATOM 0 HZ3 TRP A 48 -1.598 21.550 9.037 1.00 0.50 H new ATOM 0 HH2 TRP A 48 0.738 22.225 8.720 1.00 0.53 H new ATOM 724 N THR A 49 -4.591 19.697 12.089 1.00 0.46 N ATOM 725 CA THR A 49 -5.162 18.510 11.361 1.00 0.47 C ATOM 726 C THR A 49 -5.390 18.830 9.895 1.00 0.47 C ATOM 727 O THR A 49 -5.004 19.882 9.457 1.00 0.56 O ATOM 728 CB THR A 49 -6.506 18.076 11.979 1.00 0.50 C ATOM 729 OG1 THR A 49 -6.491 18.456 13.350 1.00 0.62 O ATOM 730 CG2 THR A 49 -6.460 16.551 12.068 1.00 0.49 C ATOM 0 H THR A 49 -4.862 20.607 11.716 1.00 0.46 H new ATOM 0 HA THR A 49 -4.438 17.701 11.453 1.00 0.47 H new ATOM 0 HB THR A 49 -7.341 18.487 11.411 1.00 0.50 H new ATOM 0 HG1 THR A 49 -7.336 18.194 13.771 1.00 0.62 H new ATOM 0 HG21 THR A 49 -7.391 16.184 12.501 1.00 0.49 H new ATOM 0 HG22 THR A 49 -6.334 16.132 11.070 1.00 0.49 H new ATOM 0 HG23 THR A 49 -5.623 16.248 12.697 1.00 0.49 H new ATOM 738 N TYR A 50 -6.008 17.931 9.174 1.00 0.43 N ATOM 739 CA TYR A 50 -6.280 18.139 7.715 1.00 0.45 C ATOM 740 C TYR A 50 -7.767 18.321 7.347 1.00 0.56 C ATOM 741 O TYR A 50 -8.628 17.732 7.971 1.00 0.65 O ATOM 742 CB TYR A 50 -5.579 16.916 7.056 1.00 0.39 C ATOM 743 CG TYR A 50 -6.529 15.861 6.476 1.00 0.42 C ATOM 744 CD1 TYR A 50 -7.192 16.044 5.278 1.00 0.46 C ATOM 745 CD2 TYR A 50 -6.720 14.686 7.177 1.00 0.71 C ATOM 746 CE1 TYR A 50 -8.029 15.065 4.793 1.00 0.59 C ATOM 747 CE2 TYR A 50 -7.557 13.708 6.689 1.00 0.89 C ATOM 748 CZ TYR A 50 -8.217 13.893 5.494 1.00 0.78 C ATOM 749 OH TYR A 50 -9.051 12.907 5.011 1.00 1.01 O ATOM 0 H TYR A 50 -6.344 17.041 9.541 1.00 0.43 H new ATOM 0 HA TYR A 50 -5.889 19.088 7.348 1.00 0.45 H new ATOM 0 HB2 TYR A 50 -4.928 17.275 6.259 1.00 0.39 H new ATOM 0 HB3 TYR A 50 -4.940 16.439 7.799 1.00 0.39 H new ATOM 0 HD1 TYR A 50 -7.053 16.958 4.720 1.00 0.46 H new ATOM 0 HD2 TYR A 50 -6.208 14.533 8.116 1.00 0.71 H new ATOM 0 HE1 TYR A 50 -8.543 15.216 3.855 1.00 0.59 H new ATOM 0 HE2 TYR A 50 -7.697 12.793 7.245 1.00 0.89 H new ATOM 0 HH TYR A 50 -9.061 12.152 5.636 1.00 1.01 H new ATOM 759 N ASP A 51 -8.011 19.140 6.337 1.00 0.63 N ATOM 760 CA ASP A 51 -9.421 19.416 5.885 1.00 0.75 C ATOM 761 C ASP A 51 -9.686 19.570 4.393 1.00 0.75 C ATOM 762 O ASP A 51 -9.902 20.644 3.861 1.00 0.83 O ATOM 763 CB ASP A 51 -9.848 20.652 6.601 1.00 0.89 C ATOM 764 CG ASP A 51 -11.380 20.747 6.764 1.00 1.07 C ATOM 765 OD1 ASP A 51 -12.047 20.867 5.747 1.00 1.16 O ATOM 766 OD2 ASP A 51 -11.800 20.690 7.908 1.00 1.18 O ATOM 0 H ASP A 51 -7.290 19.629 5.807 1.00 0.63 H new ATOM 0 HA ASP A 51 -9.992 18.519 6.124 1.00 0.75 H new ATOM 0 HB2 ASP A 51 -9.380 20.677 7.585 1.00 0.89 H new ATOM 0 HB3 ASP A 51 -9.490 21.525 6.055 1.00 0.89 H new ATOM 829 N THR A 56 -5.725 18.537 2.037 1.00 0.37 N ATOM 830 CA THR A 56 -5.502 19.919 2.621 1.00 0.39 C ATOM 831 C THR A 56 -5.117 19.693 4.057 1.00 0.37 C ATOM 832 O THR A 56 -5.661 18.814 4.695 1.00 0.44 O ATOM 833 CB THR A 56 -6.773 20.830 2.686 1.00 0.53 C ATOM 834 OG1 THR A 56 -7.272 20.875 1.356 1.00 0.54 O ATOM 835 CG2 THR A 56 -6.377 22.299 2.982 1.00 0.66 C ATOM 0 HA THR A 56 -4.771 20.418 1.985 1.00 0.39 H new ATOM 0 HB THR A 56 -7.461 20.449 3.441 1.00 0.53 H new ATOM 0 HG1 THR A 56 -7.103 20.017 0.914 1.00 0.54 H new ATOM 0 HG21 THR A 56 -7.274 22.916 3.023 1.00 0.66 H new ATOM 0 HG22 THR A 56 -5.857 22.350 3.939 1.00 0.66 H new ATOM 0 HG23 THR A 56 -5.721 22.665 2.192 1.00 0.66 H new ATOM 843 N PHE A 57 -4.197 20.488 4.524 1.00 0.38 N ATOM 844 CA PHE A 57 -3.759 20.339 5.926 1.00 0.41 C ATOM 845 C PHE A 57 -3.954 21.743 6.493 1.00 0.47 C ATOM 846 O PHE A 57 -3.871 22.724 5.784 1.00 0.58 O ATOM 847 CB PHE A 57 -2.303 19.871 5.927 1.00 0.42 C ATOM 848 CG PHE A 57 -2.190 18.734 6.962 1.00 0.42 C ATOM 849 CD1 PHE A 57 -2.442 18.934 8.304 1.00 0.48 C ATOM 850 CD2 PHE A 57 -1.860 17.461 6.525 1.00 0.41 C ATOM 851 CE1 PHE A 57 -2.370 17.884 9.195 1.00 0.51 C ATOM 852 CE2 PHE A 57 -1.789 16.410 7.413 1.00 0.44 C ATOM 853 CZ PHE A 57 -2.045 16.622 8.749 1.00 0.47 C ATOM 0 H PHE A 57 -3.736 21.228 3.995 1.00 0.38 H new ATOM 0 HA PHE A 57 -4.302 19.604 6.520 1.00 0.41 H new ATOM 0 HB2 PHE A 57 -2.011 19.520 4.937 1.00 0.42 H new ATOM 0 HB3 PHE A 57 -1.635 20.693 6.184 1.00 0.42 H new ATOM 0 HD1 PHE A 57 -2.698 19.921 8.659 1.00 0.48 H new ATOM 0 HD2 PHE A 57 -1.656 17.291 5.478 1.00 0.41 H new ATOM 0 HE1 PHE A 57 -2.569 18.051 10.243 1.00 0.51 H new ATOM 0 HE2 PHE A 57 -1.533 15.421 7.062 1.00 0.44 H new ATOM 0 HZ PHE A 57 -1.991 15.799 9.447 1.00 0.47 H new ATOM 863 N THR A 58 -4.220 21.829 7.758 1.00 0.45 N ATOM 864 CA THR A 58 -4.435 23.163 8.387 1.00 0.51 C ATOM 865 C THR A 58 -4.021 23.164 9.837 1.00 0.49 C ATOM 866 O THR A 58 -4.219 22.215 10.568 1.00 0.52 O ATOM 867 CB THR A 58 -5.886 23.558 8.424 1.00 0.54 C ATOM 868 OG1 THR A 58 -6.483 23.082 7.225 1.00 0.66 O ATOM 869 CG2 THR A 58 -6.072 25.093 8.390 1.00 0.66 C ATOM 0 H THR A 58 -4.299 21.033 8.391 1.00 0.45 H new ATOM 0 HA THR A 58 -3.845 23.846 7.777 1.00 0.51 H new ATOM 0 HB THR A 58 -6.321 23.153 9.337 1.00 0.54 H new ATOM 0 HG1 THR A 58 -7.433 23.321 7.215 1.00 0.66 H new ATOM 0 HG21 THR A 58 -7.135 25.331 8.418 1.00 0.66 H new ATOM 0 HG22 THR A 58 -5.577 25.539 9.253 1.00 0.66 H new ATOM 0 HG23 THR A 58 -5.635 25.492 7.475 1.00 0.66 H new ATOM 877 N VAL A 59 -3.473 24.280 10.178 1.00 0.49 N ATOM 878 CA VAL A 59 -3.008 24.509 11.556 1.00 0.50 C ATOM 879 C VAL A 59 -3.725 25.798 11.926 1.00 0.43 C ATOM 880 O VAL A 59 -3.685 26.779 11.213 1.00 0.63 O ATOM 881 CB VAL A 59 -1.512 24.630 11.494 1.00 0.52 C ATOM 882 CG1 VAL A 59 -1.091 25.674 10.519 1.00 0.50 C ATOM 883 CG2 VAL A 59 -0.914 24.835 12.888 1.00 0.57 C ATOM 0 H VAL A 59 -3.324 25.064 9.543 1.00 0.49 H new ATOM 0 HA VAL A 59 -3.217 23.733 12.293 1.00 0.50 H new ATOM 0 HB VAL A 59 -1.109 23.688 11.123 1.00 0.52 H new ATOM 0 HG11 VAL A 59 -0.003 25.736 10.499 1.00 0.50 H new ATOM 0 HG12 VAL A 59 -1.458 25.414 9.526 1.00 0.50 H new ATOM 0 HG13 VAL A 59 -1.503 26.638 10.817 1.00 0.50 H new ATOM 0 HG21 VAL A 59 0.170 24.919 12.810 1.00 0.57 H new ATOM 0 HG22 VAL A 59 -1.318 25.747 13.327 1.00 0.57 H new ATOM 0 HG23 VAL A 59 -1.167 23.985 13.521 1.00 0.57 H new ATOM 893 N THR A 60 -4.373 25.743 13.043 1.00 0.29 N ATOM 894 CA THR A 60 -5.133 26.926 13.538 1.00 0.30 C ATOM 895 C THR A 60 -4.694 27.278 14.948 1.00 0.30 C ATOM 896 O THR A 60 -5.002 26.565 15.881 1.00 0.53 O ATOM 897 CB THR A 60 -6.646 26.592 13.504 1.00 0.40 C ATOM 898 OG1 THR A 60 -6.942 26.371 12.130 1.00 0.54 O ATOM 899 CG2 THR A 60 -7.516 27.806 13.887 1.00 0.50 C ATOM 0 H THR A 60 -4.414 24.922 13.647 1.00 0.29 H new ATOM 0 HA THR A 60 -4.936 27.788 12.901 1.00 0.30 H new ATOM 0 HB THR A 60 -6.845 25.764 14.184 1.00 0.40 H new ATOM 0 HG1 THR A 60 -7.892 26.151 12.031 1.00 0.54 H new ATOM 0 HG21 THR A 60 -8.569 27.526 13.850 1.00 0.50 H new ATOM 0 HG22 THR A 60 -7.263 28.131 14.896 1.00 0.50 H new ATOM 0 HG23 THR A 60 -7.332 28.621 13.186 1.00 0.50 H new