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 13 ASN : amide:sc= -1.27 K(o=-0.55,f=-2.2) USER MOD Set 1.2: A 60 THR OG1 : rot 90:sc= 0.72 USER MOD Single : A 6 THR OG1 : rot 36:sc= 0.235 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -107:sc= 0.27 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -140:sc= -0.335 USER MOD Single : A 30 THR OG1 : rot 75:sc= 0.271 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -137:sc= -2.36 (180deg=-4.36!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -2.28 K(o=-2.3,f=-0.066) USER MOD Single : A 49 THR OG1 : rot 75:sc= 0.245 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 40:sc= 0.318 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0281 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 4.665 12.129 -3.444 1.00 0.38 N ATOM 77 CA THR A 6 3.387 12.846 -3.749 1.00 0.34 C ATOM 78 C THR A 6 3.399 14.175 -2.993 1.00 0.28 C ATOM 79 O THR A 6 4.110 14.321 -2.019 1.00 0.40 O ATOM 80 CB THR A 6 2.203 11.967 -3.286 1.00 0.47 C ATOM 81 OG1 THR A 6 2.333 10.751 -4.014 1.00 0.59 O ATOM 82 CG2 THR A 6 0.841 12.527 -3.747 1.00 0.57 C ATOM 0 HA THR A 6 3.285 13.037 -4.817 1.00 0.34 H new ATOM 0 HB THR A 6 2.228 11.891 -2.199 1.00 0.47 H new ATOM 0 HG1 THR A 6 3.283 10.537 -4.127 1.00 0.59 H new ATOM 0 HG21 THR A 6 0.042 11.874 -3.397 1.00 0.57 H new ATOM 0 HG22 THR A 6 0.700 13.526 -3.335 1.00 0.57 H new ATOM 0 HG23 THR A 6 0.818 12.577 -4.836 1.00 0.57 H new ATOM 90 N THR A 7 2.606 15.105 -3.456 1.00 0.29 N ATOM 91 CA THR A 7 2.546 16.439 -2.790 1.00 0.29 C ATOM 92 C THR A 7 1.143 16.677 -2.230 1.00 0.27 C ATOM 93 O THR A 7 0.149 16.311 -2.826 1.00 0.37 O ATOM 94 CB THR A 7 2.918 17.512 -3.838 1.00 0.38 C ATOM 95 OG1 THR A 7 4.292 17.249 -4.093 1.00 0.53 O ATOM 96 CG2 THR A 7 2.900 18.951 -3.277 1.00 0.46 C ATOM 0 H THR A 7 1.997 14.998 -4.267 1.00 0.29 H new ATOM 0 HA THR A 7 3.246 16.487 -1.956 1.00 0.29 H new ATOM 0 HB THR A 7 2.224 17.461 -4.677 1.00 0.38 H new ATOM 0 HG1 THR A 7 4.629 17.885 -4.758 1.00 0.53 H new ATOM 0 HG21 THR A 7 3.171 19.653 -4.066 1.00 0.46 H new ATOM 0 HG22 THR A 7 1.901 19.186 -2.910 1.00 0.46 H new ATOM 0 HG23 THR A 7 3.616 19.032 -2.459 1.00 0.46 H new ATOM 104 N TYR A 8 1.142 17.297 -1.081 1.00 0.26 N ATOM 105 CA TYR A 8 -0.126 17.630 -0.362 1.00 0.25 C ATOM 106 C TYR A 8 -0.059 19.119 -0.066 1.00 0.23 C ATOM 107 O TYR A 8 0.985 19.727 -0.213 1.00 0.31 O ATOM 108 CB TYR A 8 -0.205 16.851 0.932 1.00 0.27 C ATOM 109 CG TYR A 8 -1.653 16.687 1.420 1.00 0.28 C ATOM 110 CD1 TYR A 8 -2.521 15.894 0.693 1.00 0.38 C ATOM 111 CD2 TYR A 8 -2.113 17.294 2.571 1.00 0.30 C ATOM 112 CE1 TYR A 8 -3.821 15.708 1.108 1.00 0.46 C ATOM 113 CE2 TYR A 8 -3.416 17.109 2.985 1.00 0.36 C ATOM 114 CZ TYR A 8 -4.278 16.315 2.258 1.00 0.43 C ATOM 115 OH TYR A 8 -5.580 16.132 2.679 1.00 0.54 O ATOM 0 H TYR A 8 1.989 17.595 -0.597 1.00 0.26 H new ATOM 0 HA TYR A 8 -1.004 17.377 -0.957 1.00 0.25 H new ATOM 0 HB2 TYR A 8 0.243 15.867 0.791 1.00 0.27 H new ATOM 0 HB3 TYR A 8 0.380 17.361 1.698 1.00 0.27 H new ATOM 0 HD1 TYR A 8 -2.176 15.415 -0.211 1.00 0.38 H new ATOM 0 HD2 TYR A 8 -1.449 17.918 3.151 1.00 0.30 H new ATOM 0 HE1 TYR A 8 -4.486 15.083 0.530 1.00 0.46 H new ATOM 0 HE2 TYR A 8 -3.764 17.590 3.887 1.00 0.36 H new ATOM 0 HH TYR A 8 -6.094 16.951 2.518 1.00 0.54 H new ATOM 125 N LYS A 9 -1.170 19.657 0.357 1.00 0.21 N ATOM 126 CA LYS A 9 -1.201 21.124 0.666 1.00 0.24 C ATOM 127 C LYS A 9 -1.633 21.394 2.104 1.00 0.21 C ATOM 128 O LYS A 9 -2.380 20.635 2.684 1.00 0.27 O ATOM 129 CB LYS A 9 -2.167 21.792 -0.336 1.00 0.34 C ATOM 130 CG LYS A 9 -2.237 23.329 -0.103 1.00 0.50 C ATOM 131 CD LYS A 9 -3.241 23.950 -1.089 1.00 0.73 C ATOM 132 CE LYS A 9 -3.342 25.459 -0.811 1.00 1.07 C ATOM 133 NZ LYS A 9 -4.509 26.036 -1.537 1.00 1.64 N ATOM 0 H LYS A 9 -2.048 19.158 0.502 1.00 0.21 H new ATOM 0 HA LYS A 9 -0.198 21.540 0.567 1.00 0.24 H new ATOM 0 HB2 LYS A 9 -1.837 21.590 -1.355 1.00 0.34 H new ATOM 0 HB3 LYS A 9 -3.162 21.359 -0.231 1.00 0.34 H new ATOM 0 HG2 LYS A 9 -2.540 23.539 0.923 1.00 0.50 H new ATOM 0 HG3 LYS A 9 -1.252 23.774 -0.241 1.00 0.50 H new ATOM 0 HD2 LYS A 9 -2.918 23.776 -2.115 1.00 0.73 H new ATOM 0 HD3 LYS A 9 -4.218 23.480 -0.978 1.00 0.73 H new ATOM 0 HE2 LYS A 9 -3.447 25.633 0.260 1.00 1.07 H new ATOM 0 HE3 LYS A 9 -2.425 25.957 -1.126 1.00 1.07 H new ATOM 0 HZ1 LYS A 9 -4.569 27.056 -1.343 1.00 1.64 H new ATOM 0 HZ2 LYS A 9 -4.391 25.884 -2.559 1.00 1.64 H new ATOM 0 HZ3 LYS A 9 -5.382 25.571 -1.216 1.00 1.64 H new ATOM 147 N LEU A 10 -1.119 22.483 2.614 1.00 0.19 N ATOM 148 CA LEU A 10 -1.408 22.948 4.005 1.00 0.19 C ATOM 149 C LEU A 10 -1.710 24.454 4.053 1.00 0.21 C ATOM 150 O LEU A 10 -1.101 25.223 3.339 1.00 0.25 O ATOM 151 CB LEU A 10 -0.172 22.664 4.882 1.00 0.22 C ATOM 152 CG LEU A 10 -0.142 23.478 6.223 1.00 0.25 C ATOM 153 CD1 LEU A 10 -1.196 22.953 7.193 1.00 0.34 C ATOM 154 CD2 LEU A 10 1.259 23.426 6.850 1.00 0.30 C ATOM 0 H LEU A 10 -0.484 23.094 2.101 1.00 0.19 H new ATOM 0 HA LEU A 10 -2.286 22.415 4.369 1.00 0.19 H new ATOM 0 HB2 LEU A 10 -0.140 21.599 5.114 1.00 0.22 H new ATOM 0 HB3 LEU A 10 0.727 22.892 4.310 1.00 0.22 H new ATOM 0 HG LEU A 10 -0.377 24.519 6.003 1.00 0.25 H new ATOM 0 HD11 LEU A 10 -1.160 23.530 8.117 1.00 0.34 H new ATOM 0 HD12 LEU A 10 -2.184 23.049 6.744 1.00 0.34 H new ATOM 0 HD13 LEU A 10 -0.998 21.904 7.412 1.00 0.34 H new ATOM 0 HD21 LEU A 10 1.263 23.995 7.779 1.00 0.30 H new ATOM 0 HD22 LEU A 10 1.526 22.390 7.058 1.00 0.30 H new ATOM 0 HD23 LEU A 10 1.983 23.856 6.158 1.00 0.30 H new ATOM 166 N VAL A 11 -2.636 24.819 4.898 1.00 0.28 N ATOM 167 CA VAL A 11 -3.018 26.255 5.070 1.00 0.30 C ATOM 168 C VAL A 11 -2.829 26.493 6.572 1.00 0.31 C ATOM 169 O VAL A 11 -3.090 25.624 7.381 1.00 0.39 O ATOM 170 CB VAL A 11 -4.484 26.501 4.726 1.00 0.35 C ATOM 171 CG1 VAL A 11 -4.790 28.018 4.785 1.00 0.45 C ATOM 172 CG2 VAL A 11 -4.777 25.998 3.303 1.00 0.44 C ATOM 0 H VAL A 11 -3.156 24.170 5.489 1.00 0.28 H new ATOM 0 HA VAL A 11 -2.429 26.906 4.423 1.00 0.30 H new ATOM 0 HB VAL A 11 -5.106 25.968 5.445 1.00 0.35 H new ATOM 0 HG11 VAL A 11 -5.838 28.188 4.538 1.00 0.45 H new ATOM 0 HG12 VAL A 11 -4.588 28.391 5.789 1.00 0.45 H new ATOM 0 HG13 VAL A 11 -4.159 28.545 4.069 1.00 0.45 H new ATOM 0 HG21 VAL A 11 -5.825 26.176 3.063 1.00 0.44 H new ATOM 0 HG22 VAL A 11 -4.146 26.531 2.592 1.00 0.44 H new ATOM 0 HG23 VAL A 11 -4.568 24.930 3.244 1.00 0.44 H new ATOM 182 N ILE A 12 -2.387 27.671 6.902 1.00 0.30 N ATOM 183 CA ILE A 12 -2.161 28.021 8.338 1.00 0.31 C ATOM 184 C ILE A 12 -3.063 29.226 8.610 1.00 0.33 C ATOM 185 O ILE A 12 -3.084 30.141 7.812 1.00 0.50 O ATOM 186 CB ILE A 12 -0.666 28.398 8.545 1.00 0.34 C ATOM 187 CG1 ILE A 12 0.230 27.186 8.096 1.00 0.37 C ATOM 188 CG2 ILE A 12 -0.411 28.859 10.013 1.00 0.40 C ATOM 189 CD1 ILE A 12 1.624 27.189 8.756 1.00 0.45 C ATOM 0 H ILE A 12 -2.170 28.414 6.238 1.00 0.30 H new ATOM 0 HA ILE A 12 -2.389 27.195 9.012 1.00 0.31 H new ATOM 0 HB ILE A 12 -0.395 29.251 7.923 1.00 0.34 H new ATOM 0 HG12 ILE A 12 -0.280 26.254 8.341 1.00 0.37 H new ATOM 0 HG13 ILE A 12 0.347 27.210 7.013 1.00 0.37 H new ATOM 0 HG21 ILE A 12 0.641 29.118 10.136 1.00 0.40 H new ATOM 0 HG22 ILE A 12 -1.027 29.731 10.233 1.00 0.40 H new ATOM 0 HG23 ILE A 12 -0.668 28.051 10.698 1.00 0.40 H new ATOM 0 HD11 ILE A 12 2.194 26.328 8.406 1.00 0.45 H new ATOM 0 HD12 ILE A 12 2.151 28.106 8.490 1.00 0.45 H new ATOM 0 HD13 ILE A 12 1.514 27.135 9.839 1.00 0.45 H new ATOM 201 N ASN A 13 -3.780 29.195 9.703 1.00 0.28 N ATOM 202 CA ASN A 13 -4.690 30.327 10.064 1.00 0.28 C ATOM 203 C ASN A 13 -4.503 30.690 11.547 1.00 0.26 C ATOM 204 O ASN A 13 -5.285 30.294 12.389 1.00 0.39 O ATOM 205 CB ASN A 13 -6.156 29.892 9.747 1.00 0.27 C ATOM 206 CG ASN A 13 -6.509 28.578 10.449 1.00 0.25 C ATOM 207 OD1 ASN A 13 -5.916 27.546 10.210 1.00 0.34 O ATOM 208 ND2 ASN A 13 -7.471 28.568 11.326 1.00 0.36 N ATOM 0 H ASN A 13 -3.775 28.424 10.371 1.00 0.28 H new ATOM 0 HA ASN A 13 -4.456 31.219 9.483 1.00 0.28 H new ATOM 0 HB2 ASN A 13 -6.846 30.673 10.064 1.00 0.27 H new ATOM 0 HB3 ASN A 13 -6.279 29.776 8.670 1.00 0.27 H new ATOM 0 HD21 ASN A 13 -7.718 27.701 11.802 1.00 0.36 H new ATOM 0 HD22 ASN A 13 -7.978 29.428 11.537 1.00 0.36 H new ATOM 299 N GLY A 19 -1.451 32.131 5.662 1.00 0.34 N ATOM 300 CA GLY A 19 -1.011 31.818 4.262 1.00 0.42 C ATOM 301 C GLY A 19 -1.086 30.322 3.965 1.00 0.40 C ATOM 302 O GLY A 19 -1.544 29.550 4.787 1.00 0.41 O ATOM 0 HA2 GLY A 19 -1.637 32.361 3.554 1.00 0.42 H new ATOM 0 HA3 GLY A 19 0.011 32.167 4.116 1.00 0.42 H new ATOM 306 N GLU A 20 -0.633 29.969 2.787 1.00 0.44 N ATOM 307 CA GLU A 20 -0.637 28.538 2.355 1.00 0.50 C ATOM 308 C GLU A 20 0.767 28.082 1.932 1.00 0.49 C ATOM 309 O GLU A 20 1.559 28.844 1.410 1.00 0.61 O ATOM 310 CB GLU A 20 -1.632 28.374 1.179 1.00 0.54 C ATOM 311 CG GLU A 20 -1.274 29.303 -0.008 1.00 0.52 C ATOM 312 CD GLU A 20 -2.264 29.053 -1.163 1.00 0.59 C ATOM 313 OE1 GLU A 20 -3.434 29.334 -0.956 1.00 0.74 O ATOM 314 OE2 GLU A 20 -1.796 28.590 -2.191 1.00 0.63 O ATOM 0 H GLU A 20 -0.256 30.620 2.099 1.00 0.44 H new ATOM 0 HA GLU A 20 -0.946 27.914 3.194 1.00 0.50 H new ATOM 0 HB2 GLU A 20 -1.631 27.337 0.843 1.00 0.54 H new ATOM 0 HB3 GLU A 20 -2.642 28.596 1.523 1.00 0.54 H new ATOM 0 HG2 GLU A 20 -1.318 30.346 0.305 1.00 0.52 H new ATOM 0 HG3 GLU A 20 -0.253 29.112 -0.340 1.00 0.52 H new ATOM 321 N THR A 21 1.005 26.827 2.193 1.00 0.41 N ATOM 322 CA THR A 21 2.297 26.143 1.879 1.00 0.41 C ATOM 323 C THR A 21 1.974 24.703 1.456 1.00 0.33 C ATOM 324 O THR A 21 0.856 24.256 1.605 1.00 0.33 O ATOM 325 CB THR A 21 3.205 26.127 3.139 1.00 0.52 C ATOM 326 OG1 THR A 21 2.428 25.481 4.141 1.00 0.63 O ATOM 327 CG2 THR A 21 3.476 27.546 3.691 1.00 0.77 C ATOM 0 H THR A 21 0.320 26.214 2.635 1.00 0.41 H new ATOM 0 HA THR A 21 2.821 26.668 1.081 1.00 0.41 H new ATOM 0 HB THR A 21 4.156 25.655 2.890 1.00 0.52 H new ATOM 0 HG1 THR A 21 2.943 25.432 4.973 1.00 0.63 H new ATOM 0 HG21 THR A 21 4.115 27.478 4.571 1.00 0.77 H new ATOM 0 HG22 THR A 21 3.972 28.145 2.927 1.00 0.77 H new ATOM 0 HG23 THR A 21 2.532 28.017 3.964 1.00 0.77 H new ATOM 335 N THR A 22 2.951 24.010 0.936 1.00 0.35 N ATOM 336 CA THR A 22 2.731 22.590 0.502 1.00 0.29 C ATOM 337 C THR A 22 3.921 21.733 0.964 1.00 0.33 C ATOM 338 O THR A 22 4.943 22.267 1.354 1.00 0.45 O ATOM 339 CB THR A 22 2.624 22.516 -1.039 1.00 0.40 C ATOM 340 OG1 THR A 22 3.822 23.091 -1.546 1.00 0.58 O ATOM 341 CG2 THR A 22 1.505 23.421 -1.586 1.00 0.52 C ATOM 0 H THR A 22 3.897 24.363 0.791 1.00 0.35 H new ATOM 0 HA THR A 22 1.806 22.220 0.944 1.00 0.29 H new ATOM 0 HB THR A 22 2.440 21.480 -1.323 1.00 0.40 H new ATOM 0 HG1 THR A 22 3.807 23.068 -2.526 1.00 0.58 H new ATOM 0 HG21 THR A 22 1.467 23.337 -2.672 1.00 0.52 H new ATOM 0 HG22 THR A 22 0.548 23.112 -1.164 1.00 0.52 H new ATOM 0 HG23 THR A 22 1.706 24.456 -1.309 1.00 0.52 H new ATOM 349 N THR A 23 3.756 20.435 0.908 1.00 0.30 N ATOM 350 CA THR A 23 4.861 19.507 1.331 1.00 0.39 C ATOM 351 C THR A 23 4.953 18.309 0.387 1.00 0.31 C ATOM 352 O THR A 23 4.020 18.019 -0.333 1.00 0.32 O ATOM 353 CB THR A 23 4.610 18.992 2.783 1.00 0.51 C ATOM 354 OG1 THR A 23 5.833 18.358 3.139 1.00 0.68 O ATOM 355 CG2 THR A 23 3.569 17.839 2.840 1.00 0.52 C ATOM 0 H THR A 23 2.905 19.973 0.588 1.00 0.30 H new ATOM 0 HA THR A 23 5.797 20.064 1.296 1.00 0.39 H new ATOM 0 HB THR A 23 4.271 19.821 3.405 1.00 0.51 H new ATOM 0 HG1 THR A 23 5.642 17.537 3.639 1.00 0.68 H new ATOM 0 HG21 THR A 23 3.435 17.521 3.874 1.00 0.52 H new ATOM 0 HG22 THR A 23 2.617 18.189 2.441 1.00 0.52 H new ATOM 0 HG23 THR A 23 3.925 16.998 2.245 1.00 0.52 H new ATOM 363 N GLU A 24 6.085 17.659 0.459 1.00 0.34 N ATOM 364 CA GLU A 24 6.380 16.456 -0.371 1.00 0.34 C ATOM 365 C GLU A 24 6.426 15.324 0.662 1.00 0.31 C ATOM 366 O GLU A 24 7.276 15.300 1.531 1.00 0.40 O ATOM 367 CB GLU A 24 7.752 16.630 -1.066 1.00 0.44 C ATOM 368 CG GLU A 24 7.698 17.692 -2.199 1.00 0.52 C ATOM 369 CD GLU A 24 7.223 19.065 -1.689 1.00 0.46 C ATOM 370 OE1 GLU A 24 7.976 19.672 -0.944 1.00 0.62 O ATOM 371 OE2 GLU A 24 6.122 19.415 -2.081 1.00 0.53 O ATOM 0 H GLU A 24 6.845 17.925 1.084 1.00 0.34 H new ATOM 0 HA GLU A 24 5.653 16.273 -1.162 1.00 0.34 H new ATOM 0 HB2 GLU A 24 8.498 16.925 -0.328 1.00 0.44 H new ATOM 0 HB3 GLU A 24 8.073 15.674 -1.480 1.00 0.44 H new ATOM 0 HG2 GLU A 24 8.687 17.795 -2.645 1.00 0.52 H new ATOM 0 HG3 GLU A 24 7.027 17.347 -2.986 1.00 0.52 H new ATOM 378 N ALA A 25 5.492 14.423 0.523 1.00 0.30 N ATOM 379 CA ALA A 25 5.370 13.252 1.443 1.00 0.34 C ATOM 380 C ALA A 25 5.251 11.944 0.665 1.00 0.31 C ATOM 381 O ALA A 25 5.213 11.933 -0.550 1.00 0.40 O ATOM 382 CB ALA A 25 4.129 13.468 2.317 1.00 0.49 C ATOM 0 H ALA A 25 4.786 14.450 -0.213 1.00 0.30 H new ATOM 0 HA ALA A 25 6.265 13.177 2.060 1.00 0.34 H new ATOM 0 HB1 ALA A 25 4.014 12.627 3.000 1.00 0.49 H new ATOM 0 HB2 ALA A 25 4.243 14.388 2.890 1.00 0.49 H new ATOM 0 HB3 ALA A 25 3.246 13.543 1.683 1.00 0.49 H new ATOM 388 N VAL A 26 5.192 10.877 1.416 1.00 0.31 N ATOM 389 CA VAL A 26 5.069 9.513 0.829 1.00 0.35 C ATOM 390 C VAL A 26 3.646 9.057 1.147 1.00 0.39 C ATOM 391 O VAL A 26 2.873 8.761 0.258 1.00 0.53 O ATOM 392 CB VAL A 26 6.130 8.607 1.494 1.00 0.39 C ATOM 393 CG1 VAL A 26 6.009 7.156 0.974 1.00 0.50 C ATOM 394 CG2 VAL A 26 7.537 9.156 1.168 1.00 0.41 C ATOM 0 H VAL A 26 5.225 10.896 2.435 1.00 0.31 H new ATOM 0 HA VAL A 26 5.238 9.481 -0.247 1.00 0.35 H new ATOM 0 HB VAL A 26 5.969 8.604 2.572 1.00 0.39 H new ATOM 0 HG11 VAL A 26 6.764 6.533 1.454 1.00 0.50 H new ATOM 0 HG12 VAL A 26 5.017 6.768 1.207 1.00 0.50 H new ATOM 0 HG13 VAL A 26 6.160 7.143 -0.105 1.00 0.50 H new ATOM 0 HG21 VAL A 26 8.292 8.522 1.634 1.00 0.41 H new ATOM 0 HG22 VAL A 26 7.684 9.162 0.088 1.00 0.41 H new ATOM 0 HG23 VAL A 26 7.629 10.172 1.552 1.00 0.41 H new ATOM 404 N ASP A 27 3.362 9.020 2.423 1.00 0.36 N ATOM 405 CA ASP A 27 2.015 8.602 2.918 1.00 0.40 C ATOM 406 C ASP A 27 1.422 9.663 3.866 1.00 0.41 C ATOM 407 O ASP A 27 2.065 10.636 4.213 1.00 0.48 O ATOM 408 CB ASP A 27 2.186 7.235 3.627 1.00 0.42 C ATOM 409 CG ASP A 27 3.345 7.300 4.638 1.00 0.38 C ATOM 410 OD1 ASP A 27 3.211 8.075 5.566 1.00 0.44 O ATOM 411 OD2 ASP A 27 4.304 6.578 4.424 1.00 0.56 O ATOM 0 H ASP A 27 4.022 9.268 3.160 1.00 0.36 H new ATOM 0 HA ASP A 27 1.314 8.506 2.089 1.00 0.40 H new ATOM 0 HB2 ASP A 27 1.262 6.965 4.139 1.00 0.42 H new ATOM 0 HB3 ASP A 27 2.381 6.457 2.889 1.00 0.42 H new ATOM 416 N ALA A 28 0.194 9.427 4.256 1.00 0.44 N ATOM 417 CA ALA A 28 -0.548 10.346 5.180 1.00 0.51 C ATOM 418 C ALA A 28 0.310 10.814 6.367 1.00 0.48 C ATOM 419 O ALA A 28 0.469 11.995 6.613 1.00 0.57 O ATOM 420 CB ALA A 28 -1.796 9.607 5.683 1.00 0.62 C ATOM 0 H ALA A 28 -0.343 8.610 3.964 1.00 0.44 H new ATOM 0 HA ALA A 28 -0.821 11.246 4.629 1.00 0.51 H new ATOM 0 HB1 ALA A 28 -2.355 10.255 6.358 1.00 0.62 H new ATOM 0 HB2 ALA A 28 -2.426 9.337 4.835 1.00 0.62 H new ATOM 0 HB3 ALA A 28 -1.495 8.703 6.213 1.00 0.62 H new ATOM 426 N ALA A 29 0.846 9.848 7.070 1.00 0.44 N ATOM 427 CA ALA A 29 1.705 10.152 8.258 1.00 0.43 C ATOM 428 C ALA A 29 2.861 11.079 7.877 1.00 0.41 C ATOM 429 O ALA A 29 3.031 12.119 8.476 1.00 0.49 O ATOM 430 CB ALA A 29 2.250 8.829 8.827 1.00 0.43 C ATOM 0 H ALA A 29 0.725 8.855 6.871 1.00 0.44 H new ATOM 0 HA ALA A 29 1.105 10.663 9.011 1.00 0.43 H new ATOM 0 HB1 ALA A 29 2.878 9.037 9.693 1.00 0.43 H new ATOM 0 HB2 ALA A 29 1.418 8.191 9.126 1.00 0.43 H new ATOM 0 HB3 ALA A 29 2.840 8.321 8.065 1.00 0.43 H new ATOM 436 N THR A 30 3.625 10.676 6.895 1.00 0.36 N ATOM 437 CA THR A 30 4.789 11.493 6.419 1.00 0.35 C ATOM 438 C THR A 30 4.373 12.958 6.291 1.00 0.36 C ATOM 439 O THR A 30 5.031 13.835 6.811 1.00 0.44 O ATOM 440 CB THR A 30 5.265 10.958 5.048 1.00 0.37 C ATOM 441 OG1 THR A 30 5.648 9.612 5.285 1.00 0.39 O ATOM 442 CG2 THR A 30 6.570 11.644 4.607 1.00 0.42 C ATOM 0 H THR A 30 3.491 9.799 6.392 1.00 0.36 H new ATOM 0 HA THR A 30 5.605 11.418 7.138 1.00 0.35 H new ATOM 0 HB THR A 30 4.481 11.110 4.306 1.00 0.37 H new ATOM 0 HG1 THR A 30 4.847 9.057 5.388 1.00 0.39 H new ATOM 0 HG21 THR A 30 6.881 11.248 3.640 1.00 0.42 H new ATOM 0 HG22 THR A 30 6.406 12.718 4.523 1.00 0.42 H new ATOM 0 HG23 THR A 30 7.349 11.452 5.345 1.00 0.42 H new ATOM 450 N ALA A 31 3.285 13.172 5.593 1.00 0.32 N ATOM 451 CA ALA A 31 2.776 14.566 5.404 1.00 0.31 C ATOM 452 C ALA A 31 2.653 15.256 6.754 1.00 0.36 C ATOM 453 O ALA A 31 3.270 16.281 6.965 1.00 0.39 O ATOM 454 CB ALA A 31 1.391 14.550 4.736 1.00 0.34 C ATOM 0 H ALA A 31 2.728 12.443 5.147 1.00 0.32 H new ATOM 0 HA ALA A 31 3.480 15.102 4.768 1.00 0.31 H new ATOM 0 HB1 ALA A 31 1.037 15.573 4.607 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.462 14.065 3.762 1.00 0.34 H new ATOM 0 HB3 ALA A 31 0.690 14.001 5.365 1.00 0.34 H new ATOM 460 N GLU A 32 1.860 14.660 7.615 1.00 0.37 N ATOM 461 CA GLU A 32 1.654 15.238 8.977 1.00 0.40 C ATOM 462 C GLU A 32 3.000 15.589 9.616 1.00 0.38 C ATOM 463 O GLU A 32 3.178 16.679 10.111 1.00 0.47 O ATOM 464 CB GLU A 32 0.918 14.224 9.878 1.00 0.45 C ATOM 465 CG GLU A 32 0.686 14.866 11.276 1.00 0.54 C ATOM 466 CD GLU A 32 -0.029 13.872 12.206 1.00 0.77 C ATOM 467 OE1 GLU A 32 -1.170 13.561 11.900 1.00 0.95 O ATOM 468 OE2 GLU A 32 0.610 13.483 13.171 1.00 0.90 O ATOM 0 H GLU A 32 1.348 13.798 7.430 1.00 0.37 H new ATOM 0 HA GLU A 32 1.054 16.143 8.878 1.00 0.40 H new ATOM 0 HB2 GLU A 32 -0.035 13.944 9.429 1.00 0.45 H new ATOM 0 HB3 GLU A 32 1.505 13.311 9.975 1.00 0.45 H new ATOM 0 HG2 GLU A 32 1.641 15.160 11.712 1.00 0.54 H new ATOM 0 HG3 GLU A 32 0.089 15.772 11.173 1.00 0.54 H new ATOM 475 N LYS A 33 3.913 14.655 9.577 1.00 0.37 N ATOM 476 CA LYS A 33 5.261 14.873 10.172 1.00 0.42 C ATOM 477 C LYS A 33 6.030 16.049 9.571 1.00 0.38 C ATOM 478 O LYS A 33 6.460 16.906 10.314 1.00 0.42 O ATOM 479 CB LYS A 33 6.060 13.562 10.007 1.00 0.58 C ATOM 480 CG LYS A 33 7.446 13.656 10.707 1.00 0.78 C ATOM 481 CD LYS A 33 8.205 12.310 10.577 1.00 1.00 C ATOM 482 CE LYS A 33 8.579 12.034 9.103 1.00 1.10 C ATOM 483 NZ LYS A 33 9.246 10.707 8.981 1.00 1.42 N ATOM 0 H LYS A 33 3.778 13.738 9.152 1.00 0.37 H new ATOM 0 HA LYS A 33 5.126 15.136 11.221 1.00 0.42 H new ATOM 0 HB2 LYS A 33 5.493 12.732 10.428 1.00 0.58 H new ATOM 0 HB3 LYS A 33 6.199 13.348 8.947 1.00 0.58 H new ATOM 0 HG2 LYS A 33 8.034 14.458 10.260 1.00 0.78 H new ATOM 0 HG3 LYS A 33 7.314 13.907 11.759 1.00 0.78 H new ATOM 0 HD2 LYS A 33 9.107 12.335 11.188 1.00 1.00 H new ATOM 0 HD3 LYS A 33 7.585 11.499 10.958 1.00 1.00 H new ATOM 0 HE2 LYS A 33 7.683 12.057 8.482 1.00 1.10 H new ATOM 0 HE3 LYS A 33 9.242 12.817 8.736 1.00 1.10 H new ATOM 0 HZ1 LYS A 33 9.493 10.533 7.986 1.00 1.42 H new ATOM 0 HZ2 LYS A 33 10.111 10.699 9.559 1.00 1.42 H new ATOM 0 HZ3 LYS A 33 8.601 9.962 9.313 1.00 1.42 H new ATOM 497 N VAL A 34 6.187 16.089 8.272 1.00 0.37 N ATOM 498 CA VAL A 34 6.946 17.235 7.668 1.00 0.38 C ATOM 499 C VAL A 34 6.237 18.545 8.001 1.00 0.34 C ATOM 500 O VAL A 34 6.854 19.468 8.500 1.00 0.35 O ATOM 501 CB VAL A 34 7.035 17.028 6.126 1.00 0.45 C ATOM 502 CG1 VAL A 34 7.847 18.183 5.487 1.00 0.59 C ATOM 503 CG2 VAL A 34 7.772 15.703 5.825 1.00 0.52 C ATOM 0 H VAL A 34 5.833 15.396 7.613 1.00 0.37 H new ATOM 0 HA VAL A 34 7.956 17.277 8.076 1.00 0.38 H new ATOM 0 HB VAL A 34 6.025 17.006 5.717 1.00 0.45 H new ATOM 0 HG11 VAL A 34 7.906 18.033 4.409 1.00 0.59 H new ATOM 0 HG12 VAL A 34 7.354 19.133 5.695 1.00 0.59 H new ATOM 0 HG13 VAL A 34 8.853 18.197 5.907 1.00 0.59 H new ATOM 0 HG21 VAL A 34 7.834 15.558 4.746 1.00 0.52 H new ATOM 0 HG22 VAL A 34 8.777 15.742 6.244 1.00 0.52 H new ATOM 0 HG23 VAL A 34 7.225 14.873 6.272 1.00 0.52 H new ATOM 513 N PHE A 35 4.960 18.586 7.725 1.00 0.35 N ATOM 514 CA PHE A 35 4.185 19.820 8.017 1.00 0.32 C ATOM 515 C PHE A 35 4.359 20.220 9.489 1.00 0.35 C ATOM 516 O PHE A 35 4.672 21.358 9.771 1.00 0.39 O ATOM 517 CB PHE A 35 2.693 19.571 7.710 1.00 0.31 C ATOM 518 CG PHE A 35 2.328 19.812 6.224 1.00 0.22 C ATOM 519 CD1 PHE A 35 2.816 20.907 5.523 1.00 0.22 C ATOM 520 CD2 PHE A 35 1.475 18.939 5.571 1.00 0.25 C ATOM 521 CE1 PHE A 35 2.462 21.123 4.208 1.00 0.24 C ATOM 522 CE2 PHE A 35 1.121 19.158 4.255 1.00 0.26 C ATOM 523 CZ PHE A 35 1.613 20.248 3.570 1.00 0.24 C ATOM 0 H PHE A 35 4.426 17.821 7.312 1.00 0.35 H new ATOM 0 HA PHE A 35 4.554 20.632 7.391 1.00 0.32 H new ATOM 0 HB2 PHE A 35 2.440 18.545 7.978 1.00 0.31 H new ATOM 0 HB3 PHE A 35 2.086 20.224 8.337 1.00 0.31 H new ATOM 0 HD1 PHE A 35 3.483 21.600 6.015 1.00 0.22 H new ATOM 0 HD2 PHE A 35 1.083 18.080 6.095 1.00 0.25 H new ATOM 0 HE1 PHE A 35 2.851 21.980 3.678 1.00 0.24 H new ATOM 0 HE2 PHE A 35 0.453 18.470 3.758 1.00 0.26 H new ATOM 0 HZ PHE A 35 1.334 20.414 2.540 1.00 0.24 H new ATOM 533 N LYS A 36 4.163 19.285 10.388 1.00 0.38 N ATOM 534 CA LYS A 36 4.309 19.583 11.842 1.00 0.41 C ATOM 535 C LYS A 36 5.716 20.108 12.133 1.00 0.41 C ATOM 536 O LYS A 36 5.822 21.147 12.742 1.00 0.50 O ATOM 537 CB LYS A 36 4.020 18.292 12.644 1.00 0.39 C ATOM 538 CG LYS A 36 4.074 18.606 14.163 1.00 0.46 C ATOM 539 CD LYS A 36 3.499 17.449 15.029 1.00 0.53 C ATOM 540 CE LYS A 36 4.304 16.137 14.891 1.00 0.57 C ATOM 541 NZ LYS A 36 4.056 15.490 13.572 1.00 0.55 N ATOM 0 H LYS A 36 3.906 18.322 10.172 1.00 0.38 H new ATOM 0 HA LYS A 36 3.599 20.355 12.140 1.00 0.41 H new ATOM 0 HB2 LYS A 36 3.040 17.897 12.378 1.00 0.39 H new ATOM 0 HB3 LYS A 36 4.752 17.524 12.394 1.00 0.39 H new ATOM 0 HG2 LYS A 36 5.107 18.796 14.455 1.00 0.46 H new ATOM 0 HG3 LYS A 36 3.513 19.519 14.363 1.00 0.46 H new ATOM 0 HD2 LYS A 36 3.489 17.755 16.075 1.00 0.53 H new ATOM 0 HD3 LYS A 36 2.464 17.266 14.741 1.00 0.53 H new ATOM 0 HE2 LYS A 36 5.368 16.346 15.002 1.00 0.57 H new ATOM 0 HE3 LYS A 36 4.028 15.452 15.693 1.00 0.57 H new ATOM 0 HZ1 LYS A 36 3.934 14.466 13.705 1.00 0.55 H new ATOM 0 HZ2 LYS A 36 3.195 15.889 13.146 1.00 0.55 H new ATOM 0 HZ3 LYS A 36 4.866 15.663 12.943 1.00 0.55 H new ATOM 555 N GLN A 37 6.747 19.407 11.713 1.00 0.40 N ATOM 556 CA GLN A 37 8.154 19.869 11.963 1.00 0.41 C ATOM 557 C GLN A 37 8.241 21.373 11.659 1.00 0.43 C ATOM 558 O GLN A 37 8.660 22.158 12.485 1.00 0.51 O ATOM 559 CB GLN A 37 9.098 19.056 11.051 1.00 0.43 C ATOM 560 CG GLN A 37 10.569 19.427 11.340 1.00 0.58 C ATOM 561 CD GLN A 37 11.485 18.552 10.477 1.00 0.66 C ATOM 562 OE1 GLN A 37 11.522 17.344 10.607 1.00 0.61 O ATOM 563 NE2 GLN A 37 12.245 19.120 9.582 1.00 0.96 N ATOM 0 H GLN A 37 6.673 18.527 11.203 1.00 0.40 H new ATOM 0 HA GLN A 37 8.446 19.712 13.001 1.00 0.41 H new ATOM 0 HB2 GLN A 37 8.945 17.989 11.216 1.00 0.43 H new ATOM 0 HB3 GLN A 37 8.864 19.254 10.005 1.00 0.43 H new ATOM 0 HG2 GLN A 37 10.741 20.481 11.122 1.00 0.58 H new ATOM 0 HG3 GLN A 37 10.794 19.279 12.396 1.00 0.58 H new ATOM 0 HE21 GLN A 37 12.223 20.133 9.463 1.00 0.96 H new ATOM 0 HE22 GLN A 37 12.861 18.551 9.001 1.00 0.96 H new ATOM 572 N TYR A 38 7.823 21.714 10.467 1.00 0.38 N ATOM 573 CA TYR A 38 7.840 23.144 10.023 1.00 0.41 C ATOM 574 C TYR A 38 7.005 24.031 10.974 1.00 0.36 C ATOM 575 O TYR A 38 7.507 24.970 11.554 1.00 0.44 O ATOM 576 CB TYR A 38 7.281 23.201 8.581 1.00 0.54 C ATOM 577 CG TYR A 38 7.029 24.656 8.142 1.00 0.63 C ATOM 578 CD1 TYR A 38 8.063 25.573 8.087 1.00 0.94 C ATOM 579 CD2 TYR A 38 5.752 25.061 7.797 1.00 0.87 C ATOM 580 CE1 TYR A 38 7.821 26.875 7.693 1.00 1.22 C ATOM 581 CE2 TYR A 38 5.512 26.361 7.403 1.00 1.10 C ATOM 582 CZ TYR A 38 6.544 27.275 7.350 1.00 1.22 C ATOM 583 OH TYR A 38 6.298 28.574 6.954 1.00 1.60 O ATOM 0 H TYR A 38 7.466 21.056 9.774 1.00 0.38 H new ATOM 0 HA TYR A 38 8.860 23.528 10.045 1.00 0.41 H new ATOM 0 HB2 TYR A 38 7.984 22.728 7.896 1.00 0.54 H new ATOM 0 HB3 TYR A 38 6.351 22.635 8.525 1.00 0.54 H new ATOM 0 HD1 TYR A 38 9.065 25.270 8.353 1.00 0.94 H new ATOM 0 HD2 TYR A 38 4.937 24.354 7.836 1.00 0.87 H new ATOM 0 HE1 TYR A 38 8.635 27.584 7.653 1.00 1.22 H new ATOM 0 HE2 TYR A 38 4.511 26.665 7.135 1.00 1.10 H new ATOM 0 HH TYR A 38 5.345 28.679 6.749 1.00 1.60 H new ATOM 593 N ALA A 39 5.746 23.704 11.112 1.00 0.35 N ATOM 594 CA ALA A 39 4.837 24.491 12.006 1.00 0.35 C ATOM 595 C ALA A 39 5.361 24.618 13.440 1.00 0.35 C ATOM 596 O ALA A 39 5.071 25.590 14.103 1.00 0.51 O ATOM 597 CB ALA A 39 3.466 23.816 12.006 1.00 0.43 C ATOM 0 H ALA A 39 5.302 22.917 10.639 1.00 0.35 H new ATOM 0 HA ALA A 39 4.778 25.507 11.616 1.00 0.35 H new ATOM 0 HB1 ALA A 39 2.786 24.373 12.651 1.00 0.43 H new ATOM 0 HB2 ALA A 39 3.069 23.798 10.991 1.00 0.43 H new ATOM 0 HB3 ALA A 39 3.563 22.795 12.376 1.00 0.43 H new ATOM 603 N ASN A 40 6.106 23.635 13.872 1.00 0.32 N ATOM 604 CA ASN A 40 6.686 23.639 15.248 1.00 0.34 C ATOM 605 C ASN A 40 7.805 24.682 15.206 1.00 0.33 C ATOM 606 O ASN A 40 7.784 25.616 15.984 1.00 0.50 O ATOM 607 CB ASN A 40 7.229 22.226 15.553 1.00 0.40 C ATOM 608 CG ASN A 40 7.906 22.194 16.928 1.00 0.56 C ATOM 609 OD1 ASN A 40 7.284 22.396 17.951 1.00 0.67 O ATOM 610 ND2 ASN A 40 9.185 21.943 16.988 1.00 0.80 N ATOM 0 H ASN A 40 6.342 22.812 13.317 1.00 0.32 H new ATOM 0 HA ASN A 40 5.965 23.884 16.028 1.00 0.34 H new ATOM 0 HB2 ASN A 40 6.413 21.503 15.526 1.00 0.40 H new ATOM 0 HB3 ASN A 40 7.942 21.930 14.783 1.00 0.40 H new ATOM 0 HD21 ASN A 40 9.658 21.917 17.891 1.00 0.80 H new ATOM 0 HD22 ASN A 40 9.712 21.773 16.131 1.00 0.80 H new ATOM 617 N ASP A 41 8.737 24.475 14.301 1.00 0.29 N ATOM 618 CA ASP A 41 9.898 25.406 14.114 1.00 0.31 C ATOM 619 C ASP A 41 9.399 26.854 14.223 1.00 0.30 C ATOM 620 O ASP A 41 9.936 27.664 14.953 1.00 0.38 O ATOM 621 CB ASP A 41 10.504 25.160 12.733 1.00 0.36 C ATOM 622 CG ASP A 41 11.738 26.054 12.508 1.00 0.40 C ATOM 623 OD1 ASP A 41 12.707 25.842 13.219 1.00 0.55 O ATOM 624 OD2 ASP A 41 11.636 26.902 11.636 1.00 0.46 O ATOM 0 H ASP A 41 8.739 23.676 13.667 1.00 0.29 H new ATOM 0 HA ASP A 41 10.656 25.232 14.878 1.00 0.31 H new ATOM 0 HB2 ASP A 41 10.787 24.112 12.637 1.00 0.36 H new ATOM 0 HB3 ASP A 41 9.759 25.361 11.963 1.00 0.36 H new ATOM 629 N ASN A 42 8.361 27.094 13.459 1.00 0.30 N ATOM 630 CA ASN A 42 7.712 28.437 13.414 1.00 0.35 C ATOM 631 C ASN A 42 7.114 28.793 14.796 1.00 0.37 C ATOM 632 O ASN A 42 7.506 29.780 15.387 1.00 0.48 O ATOM 633 CB ASN A 42 6.623 28.388 12.333 1.00 0.36 C ATOM 634 CG ASN A 42 6.036 29.789 12.122 1.00 0.43 C ATOM 635 OD1 ASN A 42 6.711 30.702 11.689 1.00 0.57 O ATOM 636 ND2 ASN A 42 4.786 30.002 12.416 1.00 0.54 N ATOM 0 H ASN A 42 7.929 26.398 12.852 1.00 0.30 H new ATOM 0 HA ASN A 42 8.441 29.211 13.172 1.00 0.35 H new ATOM 0 HB2 ASN A 42 7.042 28.015 11.398 1.00 0.36 H new ATOM 0 HB3 ASN A 42 5.836 27.695 12.628 1.00 0.36 H new ATOM 0 HD21 ASN A 42 4.381 30.929 12.282 1.00 0.54 H new ATOM 0 HD22 ASN A 42 4.211 29.242 12.780 1.00 0.54 H new ATOM 643 N GLY A 43 6.191 27.984 15.264 1.00 0.36 N ATOM 644 CA GLY A 43 5.530 28.205 16.592 1.00 0.41 C ATOM 645 C GLY A 43 4.017 28.441 16.468 1.00 0.40 C ATOM 646 O GLY A 43 3.480 29.322 17.111 1.00 0.50 O ATOM 0 H GLY A 43 5.860 27.157 14.767 1.00 0.36 H new ATOM 0 HA2 GLY A 43 5.708 27.340 17.230 1.00 0.41 H new ATOM 0 HA3 GLY A 43 5.989 29.063 17.083 1.00 0.41 H new ATOM 650 N VAL A 44 3.380 27.646 15.643 1.00 0.37 N ATOM 651 CA VAL A 44 1.896 27.759 15.423 1.00 0.39 C ATOM 652 C VAL A 44 1.222 26.385 15.567 1.00 0.37 C ATOM 653 O VAL A 44 0.667 25.853 14.626 1.00 0.45 O ATOM 654 CB VAL A 44 1.654 28.365 14.003 1.00 0.43 C ATOM 655 CG1 VAL A 44 2.072 29.849 14.009 1.00 0.53 C ATOM 656 CG2 VAL A 44 2.442 27.593 12.912 1.00 0.41 C ATOM 0 H VAL A 44 3.831 26.909 15.101 1.00 0.37 H new ATOM 0 HA VAL A 44 1.454 28.413 16.175 1.00 0.39 H new ATOM 0 HB VAL A 44 0.594 28.277 13.765 1.00 0.43 H new ATOM 0 HG11 VAL A 44 1.906 30.278 13.021 1.00 0.53 H new ATOM 0 HG12 VAL A 44 1.478 30.391 14.745 1.00 0.53 H new ATOM 0 HG13 VAL A 44 3.128 29.928 14.266 1.00 0.53 H new ATOM 0 HG21 VAL A 44 2.250 28.042 11.938 1.00 0.41 H new ATOM 0 HG22 VAL A 44 3.509 27.642 13.130 1.00 0.41 H new ATOM 0 HG23 VAL A 44 2.122 26.551 12.901 1.00 0.41 H new ATOM 666 N ASP A 45 1.287 25.847 16.760 1.00 0.35 N ATOM 667 CA ASP A 45 0.678 24.503 17.040 1.00 0.35 C ATOM 668 C ASP A 45 -0.382 24.488 18.169 1.00 0.34 C ATOM 669 O ASP A 45 -0.073 24.189 19.307 1.00 0.46 O ATOM 670 CB ASP A 45 1.845 23.515 17.374 1.00 0.46 C ATOM 671 CG ASP A 45 2.819 23.262 16.186 1.00 0.57 C ATOM 672 OD1 ASP A 45 2.591 23.772 15.100 1.00 0.73 O ATOM 673 OD2 ASP A 45 3.770 22.542 16.442 1.00 0.82 O ATOM 0 H ASP A 45 1.740 26.284 17.562 1.00 0.35 H new ATOM 0 HA ASP A 45 0.127 24.203 16.148 1.00 0.35 H new ATOM 0 HB2 ASP A 45 2.412 23.910 18.217 1.00 0.46 H new ATOM 0 HB3 ASP A 45 1.421 22.563 17.692 1.00 0.46 H new ATOM 678 N GLY A 46 -1.607 24.812 17.818 1.00 0.30 N ATOM 679 CA GLY A 46 -2.749 24.836 18.796 1.00 0.36 C ATOM 680 C GLY A 46 -3.694 23.692 18.384 1.00 0.34 C ATOM 681 O GLY A 46 -4.023 22.823 19.167 1.00 0.43 O ATOM 0 H GLY A 46 -1.871 25.068 16.867 1.00 0.30 H new ATOM 0 HA2 GLY A 46 -2.391 24.696 19.816 1.00 0.36 H new ATOM 0 HA3 GLY A 46 -3.265 25.796 18.768 1.00 0.36 H new ATOM 685 N GLU A 47 -4.089 23.762 17.140 1.00 0.30 N ATOM 686 CA GLU A 47 -5.004 22.767 16.486 1.00 0.30 C ATOM 687 C GLU A 47 -4.130 22.357 15.304 1.00 0.28 C ATOM 688 O GLU A 47 -3.667 23.234 14.605 1.00 0.32 O ATOM 689 CB GLU A 47 -6.288 23.478 16.033 1.00 0.38 C ATOM 690 CG GLU A 47 -7.197 22.560 15.173 1.00 0.47 C ATOM 691 CD GLU A 47 -6.586 22.346 13.769 1.00 0.48 C ATOM 692 OE1 GLU A 47 -6.412 23.356 13.103 1.00 0.52 O ATOM 693 OE2 GLU A 47 -6.335 21.192 13.459 1.00 0.72 O ATOM 0 H GLU A 47 -3.798 24.512 16.513 1.00 0.30 H new ATOM 0 HA GLU A 47 -5.341 21.934 17.103 1.00 0.30 H new ATOM 0 HB2 GLU A 47 -6.842 23.816 16.909 1.00 0.38 H new ATOM 0 HB3 GLU A 47 -6.026 24.367 15.459 1.00 0.38 H new ATOM 0 HG2 GLU A 47 -7.325 21.598 15.670 1.00 0.47 H new ATOM 0 HG3 GLU A 47 -8.188 23.005 15.080 1.00 0.47 H new ATOM 700 N TRP A 48 -3.922 21.085 15.086 1.00 0.31 N ATOM 701 CA TRP A 48 -3.052 20.685 13.934 1.00 0.31 C ATOM 702 C TRP A 48 -3.542 19.381 13.275 1.00 0.32 C ATOM 703 O TRP A 48 -3.165 18.303 13.698 1.00 0.42 O ATOM 704 CB TRP A 48 -1.708 20.561 14.532 1.00 0.34 C ATOM 705 CG TRP A 48 -0.503 20.894 13.653 1.00 0.32 C ATOM 706 CD1 TRP A 48 0.687 21.109 14.244 1.00 0.39 C ATOM 707 CD2 TRP A 48 -0.372 21.034 12.315 1.00 0.31 C ATOM 708 NE1 TRP A 48 1.493 21.370 13.241 1.00 0.42 N ATOM 709 CE2 TRP A 48 0.947 21.348 12.039 1.00 0.36 C ATOM 710 CE3 TRP A 48 -1.261 20.933 11.268 1.00 0.31 C ATOM 711 CZ2 TRP A 48 1.364 21.555 10.747 1.00 0.38 C ATOM 712 CZ3 TRP A 48 -0.843 21.141 9.981 1.00 0.31 C ATOM 713 CH2 TRP A 48 0.463 21.451 9.721 1.00 0.34 C ATOM 0 H TRP A 48 -4.306 20.319 15.640 1.00 0.31 H new ATOM 0 HA TRP A 48 -3.065 21.409 13.119 1.00 0.31 H new ATOM 0 HB2 TRP A 48 -1.671 21.207 15.409 1.00 0.34 H new ATOM 0 HB3 TRP A 48 -1.592 19.536 14.885 1.00 0.34 H new ATOM 0 HD1 TRP A 48 0.924 21.075 15.297 1.00 0.39 H new ATOM 0 HE1 TRP A 48 2.482 21.577 13.382 1.00 0.42 H new ATOM 0 HE3 TRP A 48 -2.295 20.688 11.463 1.00 0.31 H new ATOM 0 HZ2 TRP A 48 2.396 21.798 10.541 1.00 0.38 H new ATOM 0 HZ3 TRP A 48 -1.548 21.060 9.167 1.00 0.31 H new ATOM 0 HH2 TRP A 48 0.785 21.614 8.703 1.00 0.34 H new ATOM 724 N THR A 49 -4.362 19.492 12.268 1.00 0.31 N ATOM 725 CA THR A 49 -4.874 18.251 11.593 1.00 0.35 C ATOM 726 C THR A 49 -5.177 18.493 10.132 1.00 0.32 C ATOM 727 O THR A 49 -4.945 19.566 9.632 1.00 0.37 O ATOM 728 CB THR A 49 -6.160 17.735 12.265 1.00 0.41 C ATOM 729 OG1 THR A 49 -6.158 18.211 13.603 1.00 0.47 O ATOM 730 CG2 THR A 49 -5.978 16.231 12.450 1.00 0.54 C ATOM 0 H THR A 49 -4.701 20.373 11.882 1.00 0.31 H new ATOM 0 HA THR A 49 -4.081 17.508 11.685 1.00 0.35 H new ATOM 0 HB THR A 49 -7.039 18.025 11.689 1.00 0.41 H new ATOM 0 HG1 THR A 49 -6.373 19.167 13.610 1.00 0.47 H new ATOM 0 HG21 THR A 49 -6.866 15.813 12.925 1.00 0.54 H new ATOM 0 HG22 THR A 49 -5.830 15.760 11.478 1.00 0.54 H new ATOM 0 HG23 THR A 49 -5.108 16.044 13.079 1.00 0.54 H new ATOM 738 N TYR A 50 -5.697 17.486 9.481 1.00 0.33 N ATOM 739 CA TYR A 50 -6.033 17.597 8.036 1.00 0.36 C ATOM 740 C TYR A 50 -7.520 17.597 7.647 1.00 0.37 C ATOM 741 O TYR A 50 -8.399 17.303 8.433 1.00 0.46 O ATOM 742 CB TYR A 50 -5.211 16.451 7.395 1.00 0.46 C ATOM 743 CG TYR A 50 -6.005 15.222 6.942 1.00 0.50 C ATOM 744 CD1 TYR A 50 -6.791 14.514 7.831 1.00 0.59 C ATOM 745 CD2 TYR A 50 -5.915 14.793 5.637 1.00 0.60 C ATOM 746 CE1 TYR A 50 -7.472 13.390 7.412 1.00 0.68 C ATOM 747 CE2 TYR A 50 -6.594 13.673 5.217 1.00 0.66 C ATOM 748 CZ TYR A 50 -7.377 12.963 6.103 1.00 0.68 C ATOM 749 OH TYR A 50 -8.054 11.830 5.698 1.00 0.80 O ATOM 0 H TYR A 50 -5.905 16.579 9.898 1.00 0.33 H new ATOM 0 HA TYR A 50 -5.776 18.589 7.665 1.00 0.36 H new ATOM 0 HB2 TYR A 50 -4.678 16.852 6.533 1.00 0.46 H new ATOM 0 HB3 TYR A 50 -4.457 16.127 8.113 1.00 0.46 H new ATOM 0 HD1 TYR A 50 -6.872 14.842 8.857 1.00 0.59 H new ATOM 0 HD2 TYR A 50 -5.305 15.342 4.935 1.00 0.60 H new ATOM 0 HE1 TYR A 50 -8.083 12.841 8.113 1.00 0.68 H new ATOM 0 HE2 TYR A 50 -6.514 13.348 4.190 1.00 0.66 H new ATOM 0 HH TYR A 50 -7.882 11.668 4.747 1.00 0.80 H new ATOM 759 N ASP A 51 -7.701 17.945 6.398 1.00 0.35 N ATOM 760 CA ASP A 51 -9.021 18.058 5.710 1.00 0.35 C ATOM 761 C ASP A 51 -9.143 17.072 4.547 1.00 0.33 C ATOM 762 O ASP A 51 -8.163 16.605 3.999 1.00 0.37 O ATOM 763 CB ASP A 51 -9.129 19.512 5.232 1.00 0.32 C ATOM 764 CG ASP A 51 -10.382 19.729 4.383 1.00 0.41 C ATOM 765 OD1 ASP A 51 -11.463 19.645 4.944 1.00 0.55 O ATOM 766 OD2 ASP A 51 -10.179 19.960 3.205 1.00 0.47 O ATOM 0 H ASP A 51 -6.919 18.172 5.783 1.00 0.35 H new ATOM 0 HA ASP A 51 -9.836 17.806 6.388 1.00 0.35 H new ATOM 0 HB2 ASP A 51 -9.152 20.179 6.094 1.00 0.32 H new ATOM 0 HB3 ASP A 51 -8.244 19.772 4.651 1.00 0.32 H new ATOM 829 N THR A 56 -6.622 19.052 1.826 1.00 0.22 N ATOM 830 CA THR A 56 -5.617 20.051 2.320 1.00 0.21 C ATOM 831 C THR A 56 -5.326 19.695 3.781 1.00 0.20 C ATOM 832 O THR A 56 -5.946 18.815 4.344 1.00 0.27 O ATOM 833 CB THR A 56 -6.266 21.441 2.182 1.00 0.28 C ATOM 834 OG1 THR A 56 -6.559 21.565 0.797 1.00 0.35 O ATOM 835 CG2 THR A 56 -5.301 22.602 2.439 1.00 0.45 C ATOM 0 HA THR A 56 -4.680 20.046 1.763 1.00 0.21 H new ATOM 0 HB THR A 56 -7.096 21.497 2.886 1.00 0.28 H new ATOM 0 HG1 THR A 56 -6.897 20.711 0.456 1.00 0.35 H new ATOM 0 HG21 THR A 56 -5.831 23.548 2.323 1.00 0.45 H new ATOM 0 HG22 THR A 56 -4.906 22.529 3.452 1.00 0.45 H new ATOM 0 HG23 THR A 56 -4.479 22.557 1.725 1.00 0.45 H new ATOM 843 N PHE A 57 -4.384 20.386 4.361 1.00 0.21 N ATOM 844 CA PHE A 57 -4.014 20.130 5.786 1.00 0.23 C ATOM 845 C PHE A 57 -4.231 21.489 6.462 1.00 0.22 C ATOM 846 O PHE A 57 -4.184 22.505 5.799 1.00 0.25 O ATOM 847 CB PHE A 57 -2.560 19.674 5.808 1.00 0.26 C ATOM 848 CG PHE A 57 -2.317 18.582 6.868 1.00 0.28 C ATOM 849 CD1 PHE A 57 -2.518 18.809 8.211 1.00 0.35 C ATOM 850 CD2 PHE A 57 -1.894 17.326 6.463 1.00 0.31 C ATOM 851 CE1 PHE A 57 -2.303 17.808 9.136 1.00 0.41 C ATOM 852 CE2 PHE A 57 -1.680 16.322 7.383 1.00 0.38 C ATOM 853 CZ PHE A 57 -1.885 16.562 8.723 1.00 0.42 C ATOM 0 H PHE A 57 -3.848 21.125 3.906 1.00 0.21 H new ATOM 0 HA PHE A 57 -4.590 19.357 6.294 1.00 0.23 H new ATOM 0 HB2 PHE A 57 -2.284 19.293 4.825 1.00 0.26 H new ATOM 0 HB3 PHE A 57 -1.914 20.528 6.012 1.00 0.26 H new ATOM 0 HD1 PHE A 57 -2.848 19.782 8.544 1.00 0.35 H new ATOM 0 HD2 PHE A 57 -1.730 17.131 5.413 1.00 0.31 H new ATOM 0 HE1 PHE A 57 -2.463 18.002 10.186 1.00 0.41 H new ATOM 0 HE2 PHE A 57 -1.352 15.348 7.053 1.00 0.38 H new ATOM 0 HZ PHE A 57 -1.719 15.778 9.447 1.00 0.42 H new ATOM 863 N THR A 58 -4.459 21.516 7.747 1.00 0.26 N ATOM 864 CA THR A 58 -4.680 22.833 8.425 1.00 0.32 C ATOM 865 C THR A 58 -4.111 22.885 9.830 1.00 0.29 C ATOM 866 O THR A 58 -4.072 21.905 10.547 1.00 0.37 O ATOM 867 CB THR A 58 -6.137 23.140 8.625 1.00 0.33 C ATOM 868 OG1 THR A 58 -6.835 22.605 7.508 1.00 0.43 O ATOM 869 CG2 THR A 58 -6.422 24.654 8.560 1.00 0.46 C ATOM 0 H THR A 58 -4.502 20.697 8.353 1.00 0.26 H new ATOM 0 HA THR A 58 -4.187 23.539 7.756 1.00 0.32 H new ATOM 0 HB THR A 58 -6.433 22.736 9.593 1.00 0.33 H new ATOM 0 HG1 THR A 58 -7.793 22.785 7.604 1.00 0.43 H new ATOM 0 HG21 THR A 58 -7.487 24.830 8.710 1.00 0.46 H new ATOM 0 HG22 THR A 58 -5.857 25.164 9.340 1.00 0.46 H new ATOM 0 HG23 THR A 58 -6.124 25.039 7.585 1.00 0.46 H new ATOM 877 N VAL A 59 -3.705 24.070 10.163 1.00 0.31 N ATOM 878 CA VAL A 59 -3.133 24.326 11.498 1.00 0.30 C ATOM 879 C VAL A 59 -3.627 25.691 11.968 1.00 0.25 C ATOM 880 O VAL A 59 -3.650 26.658 11.233 1.00 0.28 O ATOM 881 CB VAL A 59 -1.640 24.255 11.328 1.00 0.29 C ATOM 882 CG1 VAL A 59 -1.181 25.260 10.341 1.00 0.29 C ATOM 883 CG2 VAL A 59 -0.898 24.399 12.660 1.00 0.34 C ATOM 0 H VAL A 59 -3.748 24.886 9.552 1.00 0.31 H new ATOM 0 HA VAL A 59 -3.434 23.605 12.258 1.00 0.30 H new ATOM 0 HB VAL A 59 -1.400 23.263 10.945 1.00 0.29 H new ATOM 0 HG11 VAL A 59 -0.099 25.194 10.231 1.00 0.29 H new ATOM 0 HG12 VAL A 59 -1.656 25.068 9.379 1.00 0.29 H new ATOM 0 HG13 VAL A 59 -1.450 26.258 10.686 1.00 0.29 H new ATOM 0 HG21 VAL A 59 0.176 24.341 12.486 1.00 0.34 H new ATOM 0 HG22 VAL A 59 -1.142 25.361 13.110 1.00 0.34 H new ATOM 0 HG23 VAL A 59 -1.200 23.597 13.333 1.00 0.34 H new ATOM 893 N THR A 60 -4.007 25.710 13.206 1.00 0.25 N ATOM 894 CA THR A 60 -4.520 26.967 13.838 1.00 0.24 C ATOM 895 C THR A 60 -3.740 27.117 15.145 1.00 0.22 C ATOM 896 O THR A 60 -3.201 26.144 15.636 1.00 0.31 O ATOM 897 CB THR A 60 -6.028 26.814 14.127 1.00 0.37 C ATOM 898 OG1 THR A 60 -6.587 26.380 12.895 1.00 0.45 O ATOM 899 CG2 THR A 60 -6.712 28.157 14.426 1.00 0.46 C ATOM 0 H THR A 60 -3.987 24.899 13.825 1.00 0.25 H new ATOM 0 HA THR A 60 -4.391 27.838 13.196 1.00 0.24 H new ATOM 0 HB THR A 60 -6.166 26.151 14.981 1.00 0.37 H new ATOM 0 HG1 THR A 60 -6.578 25.401 12.858 1.00 0.45 H new ATOM 0 HG21 THR A 60 -7.771 27.990 14.622 1.00 0.46 H new ATOM 0 HG22 THR A 60 -6.249 28.614 15.300 1.00 0.46 H new ATOM 0 HG23 THR A 60 -6.602 28.820 13.568 1.00 0.46 H new