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 9 LYS NZ :NH3+ -125:sc= 0.13 (180deg=-0.0287) USER MOD Set 1.2: A 56 THR OG1 : rot 49:sc= 0.555 USER MOD Set 2.1: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 42 ASN : amide:sc= -0.482 K(o=-0.48,f=-3.1!) USER MOD Single : A 6 THR OG1 : rot 39:sc= 0.249 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -147:sc= 0.551 USER MOD Single : A 13 ASN : amide:sc= -1.88! K(o=-1.9!,f=-0.14) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.114 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 132:sc= 1.58 USER MOD Single : A 30 THR OG1 : rot -160:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 146:sc= -1.81 (180deg=-3.93!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.49 K(o=-1.5,f=-0.31) USER MOD Single : A 40 ASN : amide:sc= -0.079 K(o=-0.079,f=-1.1) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.35 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0621 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0124 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.276 11.354 -3.129 1.00 0.51 N ATOM 77 CA THR A 6 2.052 12.194 -3.029 1.00 0.51 C ATOM 78 C THR A 6 2.462 13.628 -2.698 1.00 0.52 C ATOM 79 O THR A 6 3.417 13.848 -1.982 1.00 0.71 O ATOM 80 CB THR A 6 1.155 11.627 -1.911 1.00 0.67 C ATOM 81 OG1 THR A 6 0.896 10.280 -2.289 1.00 0.74 O ATOM 82 CG2 THR A 6 -0.231 12.297 -1.889 1.00 0.84 C ATOM 0 HA THR A 6 1.504 12.187 -3.971 1.00 0.51 H new ATOM 0 HB THR A 6 1.648 11.769 -0.949 1.00 0.67 H new ATOM 0 HG1 THR A 6 1.706 9.887 -2.675 1.00 0.74 H new ATOM 0 HG21 THR A 6 -0.830 11.867 -1.086 1.00 0.84 H new ATOM 0 HG22 THR A 6 -0.115 13.368 -1.722 1.00 0.84 H new ATOM 0 HG23 THR A 6 -0.731 12.131 -2.843 1.00 0.84 H new ATOM 90 N THR A 7 1.723 14.567 -3.223 1.00 0.49 N ATOM 91 CA THR A 7 2.015 16.011 -2.970 1.00 0.56 C ATOM 92 C THR A 7 0.749 16.489 -2.263 1.00 0.57 C ATOM 93 O THR A 7 -0.344 16.296 -2.764 1.00 0.72 O ATOM 94 CB THR A 7 2.228 16.722 -4.316 1.00 0.57 C ATOM 95 OG1 THR A 7 3.399 16.108 -4.843 1.00 0.62 O ATOM 96 CG2 THR A 7 2.628 18.195 -4.103 1.00 0.77 C ATOM 0 H THR A 7 0.918 14.394 -3.825 1.00 0.49 H new ATOM 0 HA THR A 7 2.912 16.204 -2.381 1.00 0.56 H new ATOM 0 HB THR A 7 1.329 16.663 -4.929 1.00 0.57 H new ATOM 0 HG1 THR A 7 3.612 16.504 -5.714 1.00 0.62 H new ATOM 0 HG21 THR A 7 2.773 18.676 -5.070 1.00 0.77 H new ATOM 0 HG22 THR A 7 1.839 18.711 -3.556 1.00 0.77 H new ATOM 0 HG23 THR A 7 3.555 18.241 -3.532 1.00 0.77 H new ATOM 104 N TYR A 8 0.932 17.098 -1.123 1.00 0.46 N ATOM 105 CA TYR A 8 -0.234 17.601 -0.337 1.00 0.46 C ATOM 106 C TYR A 8 -0.059 19.086 -0.076 1.00 0.43 C ATOM 107 O TYR A 8 1.004 19.636 -0.287 1.00 0.46 O ATOM 108 CB TYR A 8 -0.283 16.842 0.969 1.00 0.44 C ATOM 109 CG TYR A 8 -1.716 16.579 1.450 1.00 0.50 C ATOM 110 CD1 TYR A 8 -2.478 15.678 0.735 1.00 0.64 C ATOM 111 CD2 TYR A 8 -2.260 17.185 2.563 1.00 0.47 C ATOM 112 CE1 TYR A 8 -3.763 15.380 1.120 1.00 0.72 C ATOM 113 CE2 TYR A 8 -3.553 16.885 2.950 1.00 0.53 C ATOM 114 CZ TYR A 8 -4.312 15.981 2.229 1.00 0.65 C ATOM 115 OH TYR A 8 -5.603 15.678 2.604 1.00 0.75 O ATOM 0 H TYR A 8 1.844 17.270 -0.699 1.00 0.46 H new ATOM 0 HA TYR A 8 -1.164 17.451 -0.886 1.00 0.46 H new ATOM 0 HB2 TYR A 8 0.236 15.891 0.851 1.00 0.44 H new ATOM 0 HB3 TYR A 8 0.254 17.406 1.732 1.00 0.44 H new ATOM 0 HD1 TYR A 8 -2.059 15.201 -0.139 1.00 0.64 H new ATOM 0 HD2 TYR A 8 -1.676 17.894 3.132 1.00 0.47 H new ATOM 0 HE1 TYR A 8 -4.344 14.671 0.549 1.00 0.72 H new ATOM 0 HE2 TYR A 8 -3.974 17.361 3.823 1.00 0.53 H new ATOM 0 HH TYR A 8 -6.022 16.469 3.002 1.00 0.75 H new ATOM 125 N LYS A 9 -1.122 19.676 0.393 1.00 0.42 N ATOM 126 CA LYS A 9 -1.100 21.146 0.695 1.00 0.42 C ATOM 127 C LYS A 9 -1.446 21.407 2.159 1.00 0.39 C ATOM 128 O LYS A 9 -2.143 20.620 2.765 1.00 0.44 O ATOM 129 CB LYS A 9 -2.124 21.868 -0.198 1.00 0.44 C ATOM 130 CG LYS A 9 -1.939 21.431 -1.668 1.00 0.44 C ATOM 131 CD LYS A 9 -2.778 22.311 -2.628 1.00 0.46 C ATOM 132 CE LYS A 9 -4.269 22.416 -2.220 1.00 0.49 C ATOM 133 NZ LYS A 9 -4.889 21.076 -2.009 1.00 0.69 N ATOM 0 H LYS A 9 -2.009 19.209 0.583 1.00 0.42 H new ATOM 0 HA LYS A 9 -0.096 21.522 0.499 1.00 0.42 H new ATOM 0 HB2 LYS A 9 -3.136 21.638 0.135 1.00 0.44 H new ATOM 0 HB3 LYS A 9 -1.998 22.947 -0.112 1.00 0.44 H new ATOM 0 HG2 LYS A 9 -0.885 21.497 -1.939 1.00 0.44 H new ATOM 0 HG3 LYS A 9 -2.232 20.387 -1.779 1.00 0.44 H new ATOM 0 HD2 LYS A 9 -2.347 23.312 -2.662 1.00 0.46 H new ATOM 0 HD3 LYS A 9 -2.713 21.901 -3.636 1.00 0.46 H new ATOM 0 HE2 LYS A 9 -4.353 23.002 -1.305 1.00 0.49 H new ATOM 0 HE3 LYS A 9 -4.819 22.952 -2.994 1.00 0.49 H new ATOM 0 HZ1 LYS A 9 -5.736 20.987 -2.606 1.00 0.69 H new ATOM 0 HZ2 LYS A 9 -4.206 20.334 -2.264 1.00 0.69 H new ATOM 0 HZ3 LYS A 9 -5.158 20.971 -1.010 1.00 0.69 H new ATOM 147 N LEU A 10 -0.939 22.497 2.678 1.00 0.39 N ATOM 148 CA LEU A 10 -1.199 22.885 4.102 1.00 0.36 C ATOM 149 C LEU A 10 -1.395 24.399 4.248 1.00 0.37 C ATOM 150 O LEU A 10 -0.615 25.166 3.721 1.00 0.42 O ATOM 151 CB LEU A 10 0.008 22.380 4.925 1.00 0.40 C ATOM 152 CG LEU A 10 0.202 22.892 6.393 1.00 0.39 C ATOM 153 CD1 LEU A 10 0.801 24.312 6.457 1.00 0.39 C ATOM 154 CD2 LEU A 10 -1.097 22.848 7.214 1.00 0.38 C ATOM 0 H LEU A 10 -0.344 23.148 2.166 1.00 0.39 H new ATOM 0 HA LEU A 10 -2.124 22.436 4.463 1.00 0.36 H new ATOM 0 HB2 LEU A 10 -0.053 21.292 4.963 1.00 0.40 H new ATOM 0 HB3 LEU A 10 0.912 22.630 4.369 1.00 0.40 H new ATOM 0 HG LEU A 10 0.915 22.198 6.837 1.00 0.39 H new ATOM 0 HD11 LEU A 10 0.912 24.613 7.499 1.00 0.39 H new ATOM 0 HD12 LEU A 10 1.777 24.318 5.971 1.00 0.39 H new ATOM 0 HD13 LEU A 10 0.138 25.010 5.946 1.00 0.39 H new ATOM 0 HD21 LEU A 10 -0.903 23.214 8.222 1.00 0.38 H new ATOM 0 HD22 LEU A 10 -1.850 23.477 6.738 1.00 0.38 H new ATOM 0 HD23 LEU A 10 -1.461 21.822 7.264 1.00 0.38 H new ATOM 166 N VAL A 11 -2.425 24.768 4.964 1.00 0.36 N ATOM 167 CA VAL A 11 -2.743 26.207 5.209 1.00 0.37 C ATOM 168 C VAL A 11 -2.558 26.427 6.716 1.00 0.36 C ATOM 169 O VAL A 11 -2.812 25.560 7.527 1.00 0.41 O ATOM 170 CB VAL A 11 -4.203 26.533 4.877 1.00 0.41 C ATOM 171 CG1 VAL A 11 -4.400 28.069 4.885 1.00 0.58 C ATOM 172 CG2 VAL A 11 -4.589 25.993 3.493 1.00 0.46 C ATOM 0 H VAL A 11 -3.076 24.115 5.400 1.00 0.36 H new ATOM 0 HA VAL A 11 -2.103 26.834 4.588 1.00 0.37 H new ATOM 0 HB VAL A 11 -4.837 26.061 5.628 1.00 0.41 H new ATOM 0 HG11 VAL A 11 -5.438 28.304 4.649 1.00 0.58 H new ATOM 0 HG12 VAL A 11 -4.154 28.462 5.871 1.00 0.58 H new ATOM 0 HG13 VAL A 11 -3.747 28.523 4.140 1.00 0.58 H new ATOM 0 HG21 VAL A 11 -5.630 26.239 3.284 1.00 0.46 H new ATOM 0 HG22 VAL A 11 -3.950 26.445 2.735 1.00 0.46 H new ATOM 0 HG23 VAL A 11 -4.461 24.911 3.476 1.00 0.46 H new ATOM 182 N ILE A 12 -2.124 27.607 7.042 1.00 0.37 N ATOM 183 CA ILE A 12 -1.896 27.974 8.469 1.00 0.38 C ATOM 184 C ILE A 12 -2.816 29.153 8.813 1.00 0.41 C ATOM 185 O ILE A 12 -2.976 30.063 8.024 1.00 0.53 O ATOM 186 CB ILE A 12 -0.411 28.385 8.657 1.00 0.45 C ATOM 187 CG1 ILE A 12 0.486 27.142 8.318 1.00 0.52 C ATOM 188 CG2 ILE A 12 -0.179 28.934 10.086 1.00 0.44 C ATOM 189 CD1 ILE A 12 1.813 27.108 9.108 1.00 0.55 C ATOM 0 H ILE A 12 -1.913 28.347 6.372 1.00 0.37 H new ATOM 0 HA ILE A 12 -2.115 27.131 9.124 1.00 0.38 H new ATOM 0 HB ILE A 12 -0.139 29.195 7.981 1.00 0.45 H new ATOM 0 HG12 ILE A 12 -0.075 26.231 8.526 1.00 0.52 H new ATOM 0 HG13 ILE A 12 0.707 27.143 7.251 1.00 0.52 H new ATOM 0 HG21 ILE A 12 0.867 29.218 10.201 1.00 0.44 H new ATOM 0 HG22 ILE A 12 -0.812 29.807 10.248 1.00 0.44 H new ATOM 0 HG23 ILE A 12 -0.429 28.165 10.816 1.00 0.44 H new ATOM 0 HD11 ILE A 12 2.383 26.223 8.824 1.00 0.55 H new ATOM 0 HD12 ILE A 12 2.394 28.002 8.881 1.00 0.55 H new ATOM 0 HD13 ILE A 12 1.600 27.075 10.176 1.00 0.55 H new ATOM 201 N ASN A 13 -3.391 29.080 9.984 1.00 0.38 N ATOM 202 CA ASN A 13 -4.312 30.138 10.493 1.00 0.47 C ATOM 203 C ASN A 13 -3.788 30.575 11.878 1.00 0.51 C ATOM 204 O ASN A 13 -4.325 30.227 12.913 1.00 0.74 O ATOM 205 CB ASN A 13 -5.730 29.521 10.555 1.00 0.49 C ATOM 206 CG ASN A 13 -6.806 30.535 10.986 1.00 0.66 C ATOM 207 OD1 ASN A 13 -7.984 30.240 10.960 1.00 0.97 O ATOM 208 ND2 ASN A 13 -6.484 31.728 11.394 1.00 1.19 N ATOM 0 H ASN A 13 -3.255 28.303 10.630 1.00 0.38 H new ATOM 0 HA ASN A 13 -4.355 31.021 9.855 1.00 0.47 H new ATOM 0 HB2 ASN A 13 -5.989 29.118 9.576 1.00 0.49 H new ATOM 0 HB3 ASN A 13 -5.726 28.684 11.253 1.00 0.49 H new ATOM 0 HD21 ASN A 13 -7.212 32.383 11.680 1.00 1.19 H new ATOM 0 HD22 ASN A 13 -5.504 32.008 11.428 1.00 1.19 H new ATOM 299 N GLY A 19 -0.556 31.704 6.337 1.00 0.51 N ATOM 300 CA GLY A 19 -0.011 31.521 4.947 1.00 0.62 C ATOM 301 C GLY A 19 -0.386 30.153 4.370 1.00 0.53 C ATOM 302 O GLY A 19 -1.043 29.372 5.030 1.00 0.49 O ATOM 0 HA2 GLY A 19 -0.396 32.308 4.298 1.00 0.62 H new ATOM 0 HA3 GLY A 19 1.074 31.624 4.964 1.00 0.62 H new ATOM 306 N GLU A 20 0.039 29.911 3.154 1.00 0.55 N ATOM 307 CA GLU A 20 -0.256 28.606 2.481 1.00 0.50 C ATOM 308 C GLU A 20 1.071 28.048 1.950 1.00 0.51 C ATOM 309 O GLU A 20 1.809 28.733 1.268 1.00 0.61 O ATOM 310 CB GLU A 20 -1.251 28.835 1.314 1.00 0.50 C ATOM 311 CG GLU A 20 -1.880 27.473 0.880 1.00 0.61 C ATOM 312 CD GLU A 20 -0.879 26.469 0.258 1.00 0.61 C ATOM 313 OE1 GLU A 20 0.004 26.903 -0.466 1.00 0.73 O ATOM 314 OE2 GLU A 20 -1.068 25.298 0.546 1.00 0.89 O ATOM 0 H GLU A 20 0.583 30.567 2.593 1.00 0.55 H new ATOM 0 HA GLU A 20 -0.708 27.901 3.179 1.00 0.50 H new ATOM 0 HB2 GLU A 20 -2.035 29.526 1.623 1.00 0.50 H new ATOM 0 HB3 GLU A 20 -0.736 29.294 0.470 1.00 0.50 H new ATOM 0 HG2 GLU A 20 -2.346 27.010 1.750 1.00 0.61 H new ATOM 0 HG3 GLU A 20 -2.674 27.668 0.159 1.00 0.61 H new ATOM 321 N THR A 21 1.324 26.812 2.289 1.00 0.47 N ATOM 322 CA THR A 21 2.567 26.098 1.862 1.00 0.49 C ATOM 323 C THR A 21 2.191 24.665 1.480 1.00 0.44 C ATOM 324 O THR A 21 1.103 24.224 1.780 1.00 0.48 O ATOM 325 CB THR A 21 3.579 26.080 3.031 1.00 0.56 C ATOM 326 OG1 THR A 21 2.867 25.525 4.131 1.00 0.58 O ATOM 327 CG2 THR A 21 3.956 27.499 3.496 1.00 0.63 C ATOM 0 H THR A 21 0.699 26.247 2.864 1.00 0.47 H new ATOM 0 HA THR A 21 3.021 26.604 1.010 1.00 0.49 H new ATOM 0 HB THR A 21 4.475 25.545 2.717 1.00 0.56 H new ATOM 0 HG1 THR A 21 3.455 25.482 4.914 1.00 0.58 H new ATOM 0 HG21 THR A 21 4.669 27.435 4.318 1.00 0.63 H new ATOM 0 HG22 THR A 21 4.406 28.046 2.667 1.00 0.63 H new ATOM 0 HG23 THR A 21 3.060 28.022 3.832 1.00 0.63 H new ATOM 335 N THR A 22 3.082 23.963 0.832 1.00 0.48 N ATOM 336 CA THR A 22 2.782 22.547 0.429 1.00 0.48 C ATOM 337 C THR A 22 3.955 21.619 0.800 1.00 0.50 C ATOM 338 O THR A 22 5.017 22.079 1.171 1.00 0.57 O ATOM 339 CB THR A 22 2.530 22.499 -1.097 1.00 0.52 C ATOM 340 OG1 THR A 22 3.712 23.038 -1.676 1.00 0.57 O ATOM 341 CG2 THR A 22 1.413 23.473 -1.525 1.00 0.51 C ATOM 0 H THR A 22 4.005 24.303 0.562 1.00 0.48 H new ATOM 0 HA THR A 22 1.894 22.203 0.960 1.00 0.48 H new ATOM 0 HB THR A 22 2.267 21.483 -1.391 1.00 0.52 H new ATOM 0 HG1 THR A 22 3.627 23.039 -2.652 1.00 0.57 H new ATOM 0 HG21 THR A 22 1.267 23.408 -2.603 1.00 0.51 H new ATOM 0 HG22 THR A 22 0.485 23.209 -1.017 1.00 0.51 H new ATOM 0 HG23 THR A 22 1.696 24.491 -1.257 1.00 0.51 H new ATOM 349 N THR A 23 3.715 20.336 0.686 1.00 0.50 N ATOM 350 CA THR A 23 4.758 19.302 1.006 1.00 0.54 C ATOM 351 C THR A 23 4.721 18.097 0.065 1.00 0.54 C ATOM 352 O THR A 23 3.711 17.802 -0.540 1.00 0.59 O ATOM 353 CB THR A 23 4.544 18.823 2.468 1.00 0.58 C ATOM 354 OG1 THR A 23 5.052 19.863 3.292 1.00 0.63 O ATOM 355 CG2 THR A 23 5.348 17.572 2.866 1.00 0.59 C ATOM 0 H THR A 23 2.822 19.950 0.378 1.00 0.50 H new ATOM 0 HA THR A 23 5.735 19.768 0.877 1.00 0.54 H new ATOM 0 HB THR A 23 3.485 18.586 2.575 1.00 0.58 H new ATOM 0 HG1 THR A 23 4.396 20.080 3.987 1.00 0.63 H new ATOM 0 HG21 THR A 23 5.132 17.315 3.903 1.00 0.59 H new ATOM 0 HG22 THR A 23 5.069 16.739 2.221 1.00 0.59 H new ATOM 0 HG23 THR A 23 6.413 17.774 2.757 1.00 0.59 H new ATOM 363 N GLU A 24 5.851 17.442 0.011 1.00 0.54 N ATOM 364 CA GLU A 24 6.053 16.232 -0.826 1.00 0.55 C ATOM 365 C GLU A 24 6.180 15.142 0.248 1.00 0.63 C ATOM 366 O GLU A 24 7.083 15.162 1.064 1.00 0.82 O ATOM 367 CB GLU A 24 7.339 16.433 -1.640 1.00 0.65 C ATOM 368 CG GLU A 24 7.592 15.220 -2.549 1.00 0.69 C ATOM 369 CD GLU A 24 7.955 13.962 -1.733 1.00 0.79 C ATOM 370 OE1 GLU A 24 8.982 14.017 -1.072 1.00 1.00 O ATOM 371 OE2 GLU A 24 7.185 13.018 -1.813 1.00 0.76 O ATOM 0 H GLU A 24 6.679 17.715 0.541 1.00 0.54 H new ATOM 0 HA GLU A 24 5.275 15.998 -1.553 1.00 0.55 H new ATOM 0 HB2 GLU A 24 7.258 17.337 -2.243 1.00 0.65 H new ATOM 0 HB3 GLU A 24 8.185 16.574 -0.967 1.00 0.65 H new ATOM 0 HG2 GLU A 24 6.703 15.022 -3.147 1.00 0.69 H new ATOM 0 HG3 GLU A 24 8.400 15.448 -3.244 1.00 0.69 H new ATOM 378 N ALA A 25 5.254 14.222 0.198 1.00 0.56 N ATOM 379 CA ALA A 25 5.195 13.084 1.161 1.00 0.67 C ATOM 380 C ALA A 25 5.060 11.745 0.439 1.00 0.62 C ATOM 381 O ALA A 25 4.949 11.690 -0.769 1.00 0.61 O ATOM 382 CB ALA A 25 3.993 13.333 2.075 1.00 0.74 C ATOM 0 H ALA A 25 4.508 14.213 -0.498 1.00 0.56 H new ATOM 0 HA ALA A 25 6.118 13.030 1.738 1.00 0.67 H new ATOM 0 HB1 ALA A 25 3.912 12.522 2.798 1.00 0.74 H new ATOM 0 HB2 ALA A 25 4.127 14.277 2.603 1.00 0.74 H new ATOM 0 HB3 ALA A 25 3.083 13.378 1.476 1.00 0.74 H new ATOM 388 N VAL A 26 5.064 10.699 1.223 1.00 0.64 N ATOM 389 CA VAL A 26 4.934 9.320 0.675 1.00 0.67 C ATOM 390 C VAL A 26 3.540 8.869 1.118 1.00 0.64 C ATOM 391 O VAL A 26 2.714 8.534 0.293 1.00 0.72 O ATOM 392 CB VAL A 26 6.048 8.438 1.285 1.00 0.76 C ATOM 393 CG1 VAL A 26 5.980 7.009 0.690 1.00 0.87 C ATOM 394 CG2 VAL A 26 7.430 9.041 0.939 1.00 0.89 C ATOM 0 H VAL A 26 5.154 10.745 2.238 1.00 0.64 H new ATOM 0 HA VAL A 26 5.040 9.257 -0.408 1.00 0.67 H new ATOM 0 HB VAL A 26 5.909 8.397 2.365 1.00 0.76 H new ATOM 0 HG11 VAL A 26 6.769 6.396 1.126 1.00 0.87 H new ATOM 0 HG12 VAL A 26 5.010 6.567 0.916 1.00 0.87 H new ATOM 0 HG13 VAL A 26 6.114 7.058 -0.391 1.00 0.87 H new ATOM 0 HG21 VAL A 26 8.216 8.420 1.369 1.00 0.89 H new ATOM 0 HG22 VAL A 26 7.549 9.080 -0.144 1.00 0.89 H new ATOM 0 HG23 VAL A 26 7.500 10.049 1.348 1.00 0.89 H new ATOM 404 N ASP A 27 3.338 8.892 2.413 1.00 0.57 N ATOM 405 CA ASP A 27 2.027 8.482 3.010 1.00 0.49 C ATOM 406 C ASP A 27 1.372 9.675 3.727 1.00 0.48 C ATOM 407 O ASP A 27 1.972 10.719 3.908 1.00 0.67 O ATOM 408 CB ASP A 27 2.251 7.351 4.037 1.00 0.53 C ATOM 409 CG ASP A 27 3.032 6.183 3.412 1.00 0.66 C ATOM 410 OD1 ASP A 27 4.228 6.361 3.246 1.00 0.74 O ATOM 411 OD2 ASP A 27 2.393 5.181 3.134 1.00 0.88 O ATOM 0 H ASP A 27 4.039 9.183 3.094 1.00 0.57 H new ATOM 0 HA ASP A 27 1.376 8.135 2.208 1.00 0.49 H new ATOM 0 HB2 ASP A 27 2.797 7.739 4.897 1.00 0.53 H new ATOM 0 HB3 ASP A 27 1.289 6.994 4.405 1.00 0.53 H new ATOM 416 N ALA A 28 0.139 9.475 4.125 1.00 0.41 N ATOM 417 CA ALA A 28 -0.627 10.544 4.842 1.00 0.47 C ATOM 418 C ALA A 28 0.171 10.989 6.080 1.00 0.45 C ATOM 419 O ALA A 28 0.375 12.164 6.318 1.00 0.55 O ATOM 420 CB ALA A 28 -1.995 9.975 5.250 1.00 0.65 C ATOM 0 H ALA A 28 -0.376 8.606 3.982 1.00 0.41 H new ATOM 0 HA ALA A 28 -0.779 11.410 4.198 1.00 0.47 H new ATOM 0 HB1 ALA A 28 -2.566 10.741 5.774 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -2.539 9.662 4.359 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -1.851 9.117 5.907 1.00 0.65 H new ATOM 426 N ALA A 29 0.604 10.015 6.843 1.00 0.43 N ATOM 427 CA ALA A 29 1.397 10.304 8.078 1.00 0.45 C ATOM 428 C ALA A 29 2.619 11.170 7.733 1.00 0.40 C ATOM 429 O ALA A 29 2.860 12.169 8.381 1.00 0.43 O ATOM 430 CB ALA A 29 1.853 8.976 8.700 1.00 0.55 C ATOM 0 H ALA A 29 0.441 9.025 6.661 1.00 0.43 H new ATOM 0 HA ALA A 29 0.777 10.849 8.790 1.00 0.45 H new ATOM 0 HB1 ALA A 29 2.432 9.176 9.601 1.00 0.55 H new ATOM 0 HB2 ALA A 29 0.980 8.375 8.956 1.00 0.55 H new ATOM 0 HB3 ALA A 29 2.471 8.433 7.985 1.00 0.55 H new ATOM 436 N THR A 30 3.359 10.764 6.728 1.00 0.39 N ATOM 437 CA THR A 30 4.574 11.537 6.300 1.00 0.37 C ATOM 438 C THR A 30 4.218 13.027 6.211 1.00 0.35 C ATOM 439 O THR A 30 4.882 13.860 6.797 1.00 0.39 O ATOM 440 CB THR A 30 5.059 11.032 4.915 1.00 0.43 C ATOM 441 OG1 THR A 30 5.303 9.643 5.077 1.00 0.59 O ATOM 442 CG2 THR A 30 6.450 11.595 4.570 1.00 0.56 C ATOM 0 H THR A 30 3.173 9.924 6.180 1.00 0.39 H new ATOM 0 HA THR A 30 5.372 11.393 7.029 1.00 0.37 H new ATOM 0 HB THR A 30 4.323 11.309 4.160 1.00 0.43 H new ATOM 0 HG1 THR A 30 5.896 9.330 4.363 1.00 0.59 H new ATOM 0 HG21 THR A 30 6.761 11.223 3.594 1.00 0.56 H new ATOM 0 HG22 THR A 30 6.406 12.684 4.546 1.00 0.56 H new ATOM 0 HG23 THR A 30 7.169 11.278 5.326 1.00 0.56 H new ATOM 450 N ALA A 31 3.173 13.307 5.468 1.00 0.34 N ATOM 451 CA ALA A 31 2.710 14.723 5.300 1.00 0.34 C ATOM 452 C ALA A 31 2.601 15.402 6.657 1.00 0.32 C ATOM 453 O ALA A 31 3.247 16.406 6.889 1.00 0.36 O ATOM 454 CB ALA A 31 1.320 14.769 4.634 1.00 0.38 C ATOM 0 H ALA A 31 2.618 12.612 4.968 1.00 0.34 H new ATOM 0 HA ALA A 31 3.438 15.237 4.673 1.00 0.34 H new ATOM 0 HB1 ALA A 31 1.004 15.806 4.522 1.00 0.38 H new ATOM 0 HB2 ALA A 31 1.371 14.297 3.653 1.00 0.38 H new ATOM 0 HB3 ALA A 31 0.601 14.236 5.256 1.00 0.38 H new ATOM 460 N GLU A 32 1.784 14.813 7.498 1.00 0.32 N ATOM 461 CA GLU A 32 1.576 15.370 8.864 1.00 0.32 C ATOM 462 C GLU A 32 2.915 15.671 9.537 1.00 0.27 C ATOM 463 O GLU A 32 3.094 16.749 10.056 1.00 0.33 O ATOM 464 CB GLU A 32 0.782 14.366 9.724 1.00 0.38 C ATOM 465 CG GLU A 32 0.479 15.030 11.097 1.00 0.46 C ATOM 466 CD GLU A 32 -0.454 14.131 11.928 1.00 0.58 C ATOM 467 OE1 GLU A 32 -0.007 13.049 12.272 1.00 0.60 O ATOM 468 OE2 GLU A 32 -1.563 14.580 12.171 1.00 0.75 O ATOM 0 H GLU A 32 1.252 13.967 7.292 1.00 0.32 H new ATOM 0 HA GLU A 32 1.014 16.299 8.773 1.00 0.32 H new ATOM 0 HB2 GLU A 32 -0.146 14.088 9.224 1.00 0.38 H new ATOM 0 HB3 GLU A 32 1.355 13.450 9.864 1.00 0.38 H new ATOM 0 HG2 GLU A 32 1.409 15.201 11.639 1.00 0.46 H new ATOM 0 HG3 GLU A 32 0.015 16.004 10.943 1.00 0.46 H new ATOM 475 N LYS A 33 3.821 14.728 9.506 1.00 0.26 N ATOM 476 CA LYS A 33 5.149 14.961 10.150 1.00 0.27 C ATOM 477 C LYS A 33 5.935 16.138 9.560 1.00 0.26 C ATOM 478 O LYS A 33 6.371 16.991 10.308 1.00 0.38 O ATOM 479 CB LYS A 33 5.994 13.671 10.043 1.00 0.37 C ATOM 480 CG LYS A 33 5.307 12.556 10.870 1.00 0.49 C ATOM 481 CD LYS A 33 6.229 11.326 11.090 1.00 0.58 C ATOM 482 CE LYS A 33 6.538 10.554 9.788 1.00 0.72 C ATOM 483 NZ LYS A 33 7.443 11.328 8.889 1.00 0.77 N ATOM 0 H LYS A 33 3.701 13.815 9.067 1.00 0.26 H new ATOM 0 HA LYS A 33 4.949 15.223 11.189 1.00 0.27 H new ATOM 0 HB2 LYS A 33 6.087 13.366 9.001 1.00 0.37 H new ATOM 0 HB3 LYS A 33 7.003 13.849 10.414 1.00 0.37 H new ATOM 0 HG2 LYS A 33 5.006 12.958 11.837 1.00 0.49 H new ATOM 0 HG3 LYS A 33 4.398 12.238 10.360 1.00 0.49 H new ATOM 0 HD2 LYS A 33 7.165 11.658 11.538 1.00 0.58 H new ATOM 0 HD3 LYS A 33 5.757 10.649 11.802 1.00 0.58 H new ATOM 0 HE2 LYS A 33 7.000 9.597 10.033 1.00 0.72 H new ATOM 0 HE3 LYS A 33 5.607 10.334 9.266 1.00 0.72 H new ATOM 0 HZ1 LYS A 33 8.068 10.673 8.378 1.00 0.77 H new ATOM 0 HZ2 LYS A 33 6.875 11.868 8.206 1.00 0.77 H new ATOM 0 HZ3 LYS A 33 8.018 11.983 9.456 1.00 0.77 H new ATOM 497 N VAL A 34 6.105 16.186 8.262 1.00 0.32 N ATOM 498 CA VAL A 34 6.880 17.336 7.673 1.00 0.34 C ATOM 499 C VAL A 34 6.177 18.646 8.013 1.00 0.33 C ATOM 500 O VAL A 34 6.785 19.567 8.527 1.00 0.38 O ATOM 501 CB VAL A 34 6.974 17.149 6.137 1.00 0.42 C ATOM 502 CG1 VAL A 34 7.754 18.327 5.498 1.00 0.49 C ATOM 503 CG2 VAL A 34 7.710 15.832 5.810 1.00 0.51 C ATOM 0 H VAL A 34 5.753 15.500 7.594 1.00 0.32 H new ATOM 0 HA VAL A 34 7.887 17.363 8.088 1.00 0.34 H new ATOM 0 HB VAL A 34 5.962 17.119 5.733 1.00 0.42 H new ATOM 0 HG11 VAL A 34 7.812 18.182 4.419 1.00 0.49 H new ATOM 0 HG12 VAL A 34 7.238 19.263 5.711 1.00 0.49 H new ATOM 0 HG13 VAL A 34 8.761 18.365 5.914 1.00 0.49 H new ATOM 0 HG21 VAL A 34 7.772 15.708 4.729 1.00 0.51 H new ATOM 0 HG22 VAL A 34 8.716 15.863 6.230 1.00 0.51 H new ATOM 0 HG23 VAL A 34 7.163 14.993 6.240 1.00 0.51 H new ATOM 513 N PHE A 35 4.906 18.685 7.717 1.00 0.31 N ATOM 514 CA PHE A 35 4.106 19.903 8.004 1.00 0.34 C ATOM 515 C PHE A 35 4.283 20.275 9.482 1.00 0.31 C ATOM 516 O PHE A 35 4.532 21.420 9.791 1.00 0.40 O ATOM 517 CB PHE A 35 2.635 19.586 7.653 1.00 0.33 C ATOM 518 CG PHE A 35 2.325 19.775 6.143 1.00 0.35 C ATOM 519 CD1 PHE A 35 2.909 20.784 5.387 1.00 0.43 C ATOM 520 CD2 PHE A 35 1.420 18.931 5.520 1.00 0.39 C ATOM 521 CE1 PHE A 35 2.597 20.941 4.052 1.00 0.52 C ATOM 522 CE2 PHE A 35 1.109 19.089 4.182 1.00 0.45 C ATOM 523 CZ PHE A 35 1.697 20.096 3.446 1.00 0.52 C ATOM 0 H PHE A 35 4.387 17.919 7.286 1.00 0.31 H new ATOM 0 HA PHE A 35 4.431 20.758 7.411 1.00 0.34 H new ATOM 0 HB2 PHE A 35 2.411 18.559 7.940 1.00 0.33 H new ATOM 0 HB3 PHE A 35 1.979 20.231 8.238 1.00 0.33 H new ATOM 0 HD1 PHE A 35 3.617 21.455 5.851 1.00 0.43 H new ATOM 0 HD2 PHE A 35 0.952 18.140 6.087 1.00 0.39 H new ATOM 0 HE1 PHE A 35 3.062 21.731 3.481 1.00 0.52 H new ATOM 0 HE2 PHE A 35 0.403 18.421 3.711 1.00 0.45 H new ATOM 0 HZ PHE A 35 1.453 20.220 2.401 1.00 0.52 H new ATOM 533 N LYS A 36 4.153 19.312 10.362 1.00 0.28 N ATOM 534 CA LYS A 36 4.311 19.563 11.828 1.00 0.27 C ATOM 535 C LYS A 36 5.657 20.245 12.089 1.00 0.31 C ATOM 536 O LYS A 36 5.675 21.310 12.668 1.00 0.41 O ATOM 537 CB LYS A 36 4.226 18.208 12.566 1.00 0.27 C ATOM 538 CG LYS A 36 4.344 18.403 14.100 1.00 0.40 C ATOM 539 CD LYS A 36 4.256 17.032 14.823 1.00 0.48 C ATOM 540 CE LYS A 36 5.484 16.152 14.494 1.00 0.64 C ATOM 541 NZ LYS A 36 5.382 14.849 15.216 1.00 0.87 N ATOM 0 H LYS A 36 3.940 18.344 10.120 1.00 0.28 H new ATOM 0 HA LYS A 36 3.522 20.221 12.193 1.00 0.27 H new ATOM 0 HB2 LYS A 36 3.281 17.720 12.329 1.00 0.27 H new ATOM 0 HB3 LYS A 36 5.021 17.549 12.217 1.00 0.27 H new ATOM 0 HG2 LYS A 36 5.289 18.889 14.340 1.00 0.40 H new ATOM 0 HG3 LYS A 36 3.549 19.060 14.453 1.00 0.40 H new ATOM 0 HD2 LYS A 36 4.194 17.188 15.900 1.00 0.48 H new ATOM 0 HD3 LYS A 36 3.344 16.516 14.523 1.00 0.48 H new ATOM 0 HE2 LYS A 36 5.541 15.979 13.419 1.00 0.64 H new ATOM 0 HE3 LYS A 36 6.400 16.667 14.783 1.00 0.64 H new ATOM 0 HZ1 LYS A 36 6.210 14.262 14.991 1.00 0.87 H new ATOM 0 HZ2 LYS A 36 5.348 15.022 16.241 1.00 0.87 H new ATOM 0 HZ3 LYS A 36 4.516 14.355 14.920 1.00 0.87 H new ATOM 555 N GLN A 37 6.739 19.629 11.666 1.00 0.32 N ATOM 556 CA GLN A 37 8.096 20.240 11.883 1.00 0.39 C ATOM 557 C GLN A 37 8.046 21.720 11.496 1.00 0.43 C ATOM 558 O GLN A 37 8.423 22.578 12.269 1.00 0.51 O ATOM 559 CB GLN A 37 9.136 19.490 11.019 1.00 0.49 C ATOM 560 CG GLN A 37 9.302 18.034 11.528 1.00 0.58 C ATOM 561 CD GLN A 37 9.925 17.968 12.939 1.00 0.64 C ATOM 562 OE1 GLN A 37 9.953 16.922 13.556 1.00 0.84 O ATOM 563 NE2 GLN A 37 10.437 19.032 13.496 1.00 0.68 N ATOM 0 H GLN A 37 6.743 18.732 11.181 1.00 0.32 H new ATOM 0 HA GLN A 37 8.384 20.157 12.931 1.00 0.39 H new ATOM 0 HB2 GLN A 37 8.818 19.485 9.976 1.00 0.49 H new ATOM 0 HB3 GLN A 37 10.094 20.008 11.058 1.00 0.49 H new ATOM 0 HG2 GLN A 37 8.328 17.544 11.541 1.00 0.58 H new ATOM 0 HG3 GLN A 37 9.929 17.478 10.831 1.00 0.58 H new ATOM 0 HE21 GLN A 37 10.426 19.923 12.999 1.00 0.68 H new ATOM 0 HE22 GLN A 37 10.848 18.972 14.428 1.00 0.68 H new ATOM 572 N TYR A 38 7.573 21.968 10.300 1.00 0.44 N ATOM 573 CA TYR A 38 7.467 23.377 9.807 1.00 0.49 C ATOM 574 C TYR A 38 6.650 24.226 10.798 1.00 0.49 C ATOM 575 O TYR A 38 7.129 25.224 11.288 1.00 0.53 O ATOM 576 CB TYR A 38 6.789 23.372 8.412 1.00 0.54 C ATOM 577 CG TYR A 38 6.452 24.818 7.991 1.00 0.60 C ATOM 578 CD1 TYR A 38 7.457 25.732 7.739 1.00 1.08 C ATOM 579 CD2 TYR A 38 5.132 25.219 7.867 1.00 0.70 C ATOM 580 CE1 TYR A 38 7.153 27.025 7.371 1.00 1.16 C ATOM 581 CE2 TYR A 38 4.831 26.516 7.497 1.00 0.84 C ATOM 582 CZ TYR A 38 5.837 27.424 7.249 1.00 0.89 C ATOM 583 OH TYR A 38 5.527 28.719 6.885 1.00 1.10 O ATOM 0 H TYR A 38 7.255 21.255 9.643 1.00 0.44 H new ATOM 0 HA TYR A 38 8.462 23.813 9.725 1.00 0.49 H new ATOM 0 HB2 TYR A 38 7.451 22.914 7.677 1.00 0.54 H new ATOM 0 HB3 TYR A 38 5.880 22.771 8.441 1.00 0.54 H new ATOM 0 HD1 TYR A 38 8.490 25.431 7.831 1.00 1.08 H new ATOM 0 HD2 TYR A 38 4.335 24.516 8.060 1.00 0.70 H new ATOM 0 HE1 TYR A 38 7.948 27.730 7.177 1.00 1.16 H new ATOM 0 HE2 TYR A 38 3.799 26.820 7.402 1.00 0.84 H new ATOM 0 HH TYR A 38 4.553 28.824 6.847 1.00 1.10 H new ATOM 593 N ALA A 39 5.440 23.808 11.068 1.00 0.48 N ATOM 594 CA ALA A 39 4.554 24.553 12.017 1.00 0.51 C ATOM 595 C ALA A 39 5.222 24.791 13.373 1.00 0.49 C ATOM 596 O ALA A 39 4.975 25.801 13.996 1.00 0.55 O ATOM 597 CB ALA A 39 3.258 23.762 12.215 1.00 0.54 C ATOM 0 H ALA A 39 5.021 22.970 10.666 1.00 0.48 H new ATOM 0 HA ALA A 39 4.347 25.531 11.583 1.00 0.51 H new ATOM 0 HB1 ALA A 39 2.607 24.298 12.905 1.00 0.54 H new ATOM 0 HB2 ALA A 39 2.753 23.645 11.256 1.00 0.54 H new ATOM 0 HB3 ALA A 39 3.491 22.779 12.625 1.00 0.54 H new ATOM 603 N ASN A 40 6.040 23.864 13.799 1.00 0.59 N ATOM 604 CA ASN A 40 6.741 24.018 15.110 1.00 0.61 C ATOM 605 C ASN A 40 7.747 25.163 14.924 1.00 0.60 C ATOM 606 O ASN A 40 7.710 26.130 15.658 1.00 0.65 O ATOM 607 CB ASN A 40 7.447 22.680 15.448 1.00 0.67 C ATOM 608 CG ASN A 40 8.084 22.739 16.843 1.00 0.76 C ATOM 609 OD1 ASN A 40 8.984 23.512 17.106 1.00 0.76 O ATOM 610 ND2 ASN A 40 7.643 21.934 17.769 1.00 1.17 N ATOM 0 H ASN A 40 6.254 23.004 13.294 1.00 0.59 H new ATOM 0 HA ASN A 40 6.065 24.250 15.933 1.00 0.61 H new ATOM 0 HB2 ASN A 40 6.727 21.863 15.406 1.00 0.67 H new ATOM 0 HB3 ASN A 40 8.213 22.469 14.702 1.00 0.67 H new ATOM 0 HD21 ASN A 40 8.053 21.957 18.703 1.00 1.17 H new ATOM 0 HD22 ASN A 40 6.888 21.281 17.560 1.00 1.17 H new ATOM 617 N ASP A 41 8.605 25.000 13.946 1.00 0.58 N ATOM 618 CA ASP A 41 9.652 26.022 13.616 1.00 0.62 C ATOM 619 C ASP A 41 9.009 27.420 13.607 1.00 0.62 C ATOM 620 O ASP A 41 9.470 28.341 14.254 1.00 0.72 O ATOM 621 CB ASP A 41 10.230 25.673 12.240 1.00 0.61 C ATOM 622 CG ASP A 41 11.410 26.592 11.865 1.00 0.68 C ATOM 623 OD1 ASP A 41 11.144 27.756 11.611 1.00 0.84 O ATOM 624 OD2 ASP A 41 12.517 26.076 11.854 1.00 0.69 O ATOM 0 H ASP A 41 8.624 24.177 13.344 1.00 0.58 H new ATOM 0 HA ASP A 41 10.452 26.023 14.356 1.00 0.62 H new ATOM 0 HB2 ASP A 41 10.563 24.635 12.238 1.00 0.61 H new ATOM 0 HB3 ASP A 41 9.448 25.759 11.485 1.00 0.61 H new ATOM 629 N ASN A 42 7.946 27.494 12.847 1.00 0.56 N ATOM 630 CA ASN A 42 7.150 28.744 12.679 1.00 0.57 C ATOM 631 C ASN A 42 6.635 29.252 14.042 1.00 0.55 C ATOM 632 O ASN A 42 6.923 30.370 14.424 1.00 0.61 O ATOM 633 CB ASN A 42 5.982 28.420 11.713 1.00 0.65 C ATOM 634 CG ASN A 42 5.158 29.675 11.385 1.00 0.64 C ATOM 635 OD1 ASN A 42 4.684 30.370 12.262 1.00 0.64 O ATOM 636 ND2 ASN A 42 4.952 30.013 10.140 1.00 0.84 N ATOM 0 H ASN A 42 7.584 26.703 12.314 1.00 0.56 H new ATOM 0 HA ASN A 42 7.766 29.542 12.265 1.00 0.57 H new ATOM 0 HB2 ASN A 42 6.378 27.993 10.792 1.00 0.65 H new ATOM 0 HB3 ASN A 42 5.335 27.666 12.162 1.00 0.65 H new ATOM 0 HD21 ASN A 42 4.403 30.845 9.921 1.00 0.84 H new ATOM 0 HD22 ASN A 42 5.340 29.445 9.387 1.00 0.84 H new ATOM 643 N GLY A 43 5.894 28.414 14.728 1.00 0.54 N ATOM 644 CA GLY A 43 5.325 28.769 16.064 1.00 0.56 C ATOM 645 C GLY A 43 3.793 28.810 16.002 1.00 0.52 C ATOM 646 O GLY A 43 3.192 29.780 16.417 1.00 0.63 O ATOM 0 H GLY A 43 5.655 27.476 14.407 1.00 0.54 H new ATOM 0 HA2 GLY A 43 5.645 28.039 16.808 1.00 0.56 H new ATOM 0 HA3 GLY A 43 5.708 29.738 16.383 1.00 0.56 H new ATOM 650 N VAL A 44 3.221 27.755 15.475 1.00 0.44 N ATOM 651 CA VAL A 44 1.730 27.630 15.339 1.00 0.42 C ATOM 652 C VAL A 44 1.300 26.350 16.093 1.00 0.40 C ATOM 653 O VAL A 44 1.230 25.281 15.515 1.00 0.69 O ATOM 654 CB VAL A 44 1.358 27.524 13.837 1.00 0.53 C ATOM 655 CG1 VAL A 44 -0.168 27.725 13.711 1.00 0.59 C ATOM 656 CG2 VAL A 44 2.062 28.652 13.041 1.00 0.77 C ATOM 0 H VAL A 44 3.739 26.950 15.122 1.00 0.44 H new ATOM 0 HA VAL A 44 1.222 28.500 15.757 1.00 0.42 H new ATOM 0 HB VAL A 44 1.666 26.554 13.446 1.00 0.53 H new ATOM 0 HG11 VAL A 44 -0.459 27.655 12.663 1.00 0.59 H new ATOM 0 HG12 VAL A 44 -0.685 26.954 14.283 1.00 0.59 H new ATOM 0 HG13 VAL A 44 -0.439 28.707 14.098 1.00 0.59 H new ATOM 0 HG21 VAL A 44 1.797 28.573 11.987 1.00 0.77 H new ATOM 0 HG22 VAL A 44 1.742 29.621 13.424 1.00 0.77 H new ATOM 0 HG23 VAL A 44 3.142 28.556 13.152 1.00 0.77 H new ATOM 666 N ASP A 45 1.026 26.504 17.363 1.00 0.36 N ATOM 667 CA ASP A 45 0.604 25.359 18.239 1.00 0.47 C ATOM 668 C ASP A 45 -0.761 25.445 18.973 1.00 0.47 C ATOM 669 O ASP A 45 -0.811 25.615 20.177 1.00 0.67 O ATOM 670 CB ASP A 45 1.779 25.162 19.239 1.00 0.74 C ATOM 671 CG ASP A 45 2.239 26.533 19.787 1.00 0.83 C ATOM 672 OD1 ASP A 45 1.491 27.111 20.560 1.00 0.91 O ATOM 673 OD2 ASP A 45 3.321 26.934 19.389 1.00 0.95 O ATOM 0 H ASP A 45 1.078 27.401 17.847 1.00 0.36 H new ATOM 0 HA ASP A 45 0.411 24.509 17.584 1.00 0.47 H new ATOM 0 HB2 ASP A 45 1.465 24.519 20.061 1.00 0.74 H new ATOM 0 HB3 ASP A 45 2.610 24.661 18.743 1.00 0.74 H new ATOM 678 N GLY A 46 -1.839 25.327 18.231 1.00 0.36 N ATOM 679 CA GLY A 46 -3.219 25.387 18.834 1.00 0.44 C ATOM 680 C GLY A 46 -3.972 24.092 18.484 1.00 0.39 C ATOM 681 O GLY A 46 -4.242 23.264 19.333 1.00 0.49 O ATOM 0 H GLY A 46 -1.825 25.190 17.220 1.00 0.36 H new ATOM 0 HA2 GLY A 46 -3.153 25.504 19.916 1.00 0.44 H new ATOM 0 HA3 GLY A 46 -3.760 26.253 18.452 1.00 0.44 H new ATOM 685 N GLU A 47 -4.281 23.984 17.218 1.00 0.34 N ATOM 686 CA GLU A 47 -5.012 22.807 16.638 1.00 0.37 C ATOM 687 C GLU A 47 -4.134 22.372 15.457 1.00 0.36 C ATOM 688 O GLU A 47 -3.551 23.229 14.825 1.00 0.44 O ATOM 689 CB GLU A 47 -6.397 23.272 16.173 1.00 0.46 C ATOM 690 CG GLU A 47 -7.214 22.086 15.614 1.00 0.56 C ATOM 691 CD GLU A 47 -8.591 22.598 15.154 1.00 0.71 C ATOM 692 OE1 GLU A 47 -9.336 23.025 16.023 1.00 0.78 O ATOM 693 OE2 GLU A 47 -8.822 22.533 13.957 1.00 0.88 O ATOM 0 H GLU A 47 -4.046 24.697 16.527 1.00 0.34 H new ATOM 0 HA GLU A 47 -5.171 21.987 17.339 1.00 0.37 H new ATOM 0 HB2 GLU A 47 -6.932 23.727 17.007 1.00 0.46 H new ATOM 0 HB3 GLU A 47 -6.290 24.039 15.406 1.00 0.46 H new ATOM 0 HG2 GLU A 47 -6.686 21.625 14.779 1.00 0.56 H new ATOM 0 HG3 GLU A 47 -7.334 21.318 16.378 1.00 0.56 H new ATOM 700 N TRP A 48 -4.050 21.095 15.168 1.00 0.39 N ATOM 701 CA TRP A 48 -3.185 20.661 14.020 1.00 0.41 C ATOM 702 C TRP A 48 -3.734 19.384 13.362 1.00 0.41 C ATOM 703 O TRP A 48 -3.498 18.297 13.859 1.00 0.52 O ATOM 704 CB TRP A 48 -1.845 20.448 14.601 1.00 0.36 C ATOM 705 CG TRP A 48 -0.636 20.735 13.702 1.00 0.36 C ATOM 706 CD1 TRP A 48 0.573 20.877 14.279 1.00 0.39 C ATOM 707 CD2 TRP A 48 -0.515 20.901 12.362 1.00 0.37 C ATOM 708 NE1 TRP A 48 1.377 21.123 13.270 1.00 0.44 N ATOM 709 CE2 TRP A 48 0.813 21.158 12.077 1.00 0.42 C ATOM 710 CE3 TRP A 48 -1.413 20.870 11.318 1.00 0.43 C ATOM 711 CZ2 TRP A 48 1.230 21.377 10.787 1.00 0.46 C ATOM 712 CZ3 TRP A 48 -0.999 21.089 10.028 1.00 0.46 C ATOM 713 CH2 TRP A 48 0.321 21.344 9.762 1.00 0.47 C ATOM 0 H TRP A 48 -4.532 20.346 15.665 1.00 0.39 H new ATOM 0 HA TRP A 48 -3.158 21.407 13.226 1.00 0.41 H new ATOM 0 HB2 TRP A 48 -1.760 21.072 15.491 1.00 0.36 H new ATOM 0 HB3 TRP A 48 -1.781 19.411 14.932 1.00 0.36 H new ATOM 0 HD1 TRP A 48 0.823 20.805 15.327 1.00 0.39 H new ATOM 0 HE1 TRP A 48 2.377 21.278 13.400 1.00 0.44 H new ATOM 0 HE3 TRP A 48 -2.456 20.671 11.517 1.00 0.43 H new ATOM 0 HZ2 TRP A 48 2.272 21.575 10.581 1.00 0.46 H new ATOM 0 HZ3 TRP A 48 -1.715 21.060 9.220 1.00 0.46 H new ATOM 0 HH2 TRP A 48 0.644 21.519 8.746 1.00 0.47 H new ATOM 724 N THR A 49 -4.448 19.519 12.280 1.00 0.36 N ATOM 725 CA THR A 49 -5.000 18.291 11.617 1.00 0.34 C ATOM 726 C THR A 49 -5.243 18.488 10.131 1.00 0.32 C ATOM 727 O THR A 49 -4.949 19.533 9.603 1.00 0.39 O ATOM 728 CB THR A 49 -6.331 17.851 12.267 1.00 0.36 C ATOM 729 OG1 THR A 49 -6.391 18.402 13.580 1.00 0.44 O ATOM 730 CG2 THR A 49 -6.181 16.345 12.508 1.00 0.41 C ATOM 0 H THR A 49 -4.674 20.405 11.828 1.00 0.36 H new ATOM 0 HA THR A 49 -4.241 17.521 11.752 1.00 0.34 H new ATOM 0 HB THR A 49 -7.185 18.141 11.655 1.00 0.36 H new ATOM 0 HG1 THR A 49 -7.231 18.135 14.009 1.00 0.44 H new ATOM 0 HG21 THR A 49 -7.090 15.958 12.969 1.00 0.41 H new ATOM 0 HG22 THR A 49 -6.013 15.839 11.557 1.00 0.41 H new ATOM 0 HG23 THR A 49 -5.333 16.165 13.169 1.00 0.41 H new ATOM 738 N TYR A 50 -5.780 17.478 9.497 1.00 0.35 N ATOM 739 CA TYR A 50 -6.061 17.537 8.031 1.00 0.36 C ATOM 740 C TYR A 50 -7.531 17.587 7.563 1.00 0.31 C ATOM 741 O TYR A 50 -8.463 17.366 8.311 1.00 0.34 O ATOM 742 CB TYR A 50 -5.296 16.316 7.445 1.00 0.42 C ATOM 743 CG TYR A 50 -6.204 15.191 6.918 1.00 0.44 C ATOM 744 CD1 TYR A 50 -7.046 14.510 7.777 1.00 0.49 C ATOM 745 CD2 TYR A 50 -6.183 14.842 5.585 1.00 0.49 C ATOM 746 CE1 TYR A 50 -7.852 13.495 7.306 1.00 0.58 C ATOM 747 CE2 TYR A 50 -6.989 13.827 5.113 1.00 0.53 C ATOM 748 CZ TYR A 50 -7.829 13.147 5.973 1.00 0.57 C ATOM 749 OH TYR A 50 -8.635 12.125 5.515 1.00 0.67 O ATOM 0 H TYR A 50 -6.041 16.598 9.942 1.00 0.35 H new ATOM 0 HA TYR A 50 -5.727 18.507 7.662 1.00 0.36 H new ATOM 0 HB2 TYR A 50 -4.655 16.660 6.633 1.00 0.42 H new ATOM 0 HB3 TYR A 50 -4.642 15.908 8.216 1.00 0.42 H new ATOM 0 HD1 TYR A 50 -7.073 14.775 8.824 1.00 0.49 H new ATOM 0 HD2 TYR A 50 -5.530 15.368 4.904 1.00 0.49 H new ATOM 0 HE1 TYR A 50 -8.506 12.969 7.986 1.00 0.58 H new ATOM 0 HE2 TYR A 50 -6.963 13.563 4.066 1.00 0.53 H new ATOM 0 HH TYR A 50 -8.499 12.008 4.552 1.00 0.67 H new ATOM 759 N ASP A 51 -7.627 17.887 6.291 1.00 0.35 N ATOM 760 CA ASP A 51 -8.899 18.020 5.518 1.00 0.36 C ATOM 761 C ASP A 51 -8.853 17.056 4.332 1.00 0.41 C ATOM 762 O ASP A 51 -7.803 16.831 3.760 1.00 0.46 O ATOM 763 CB ASP A 51 -9.008 19.465 5.032 1.00 0.37 C ATOM 764 CG ASP A 51 -10.200 19.611 4.081 1.00 0.45 C ATOM 765 OD1 ASP A 51 -11.317 19.529 4.564 1.00 0.50 O ATOM 766 OD2 ASP A 51 -9.916 19.789 2.911 1.00 0.56 O ATOM 0 H ASP A 51 -6.802 18.058 5.716 1.00 0.35 H new ATOM 0 HA ASP A 51 -9.765 17.778 6.134 1.00 0.36 H new ATOM 0 HB2 ASP A 51 -9.127 20.135 5.883 1.00 0.37 H new ATOM 0 HB3 ASP A 51 -8.089 19.756 4.523 1.00 0.37 H new ATOM 829 N THR A 56 -6.282 19.049 1.711 1.00 0.43 N ATOM 830 CA THR A 56 -5.361 20.068 2.301 1.00 0.38 C ATOM 831 C THR A 56 -5.147 19.699 3.773 1.00 0.36 C ATOM 832 O THR A 56 -5.824 18.844 4.306 1.00 0.42 O ATOM 833 CB THR A 56 -6.042 21.432 2.142 1.00 0.38 C ATOM 834 OG1 THR A 56 -6.179 21.567 0.734 1.00 0.48 O ATOM 835 CG2 THR A 56 -5.143 22.609 2.545 1.00 0.49 C ATOM 0 HA THR A 56 -4.387 20.102 1.812 1.00 0.38 H new ATOM 0 HB THR A 56 -6.948 21.459 2.748 1.00 0.38 H new ATOM 0 HG1 THR A 56 -6.571 20.749 0.364 1.00 0.48 H new ATOM 0 HG21 THR A 56 -5.685 23.545 2.409 1.00 0.49 H new ATOM 0 HG22 THR A 56 -4.855 22.506 3.591 1.00 0.49 H new ATOM 0 HG23 THR A 56 -4.249 22.614 1.922 1.00 0.49 H new ATOM 843 N PHE A 57 -4.204 20.352 4.393 1.00 0.36 N ATOM 844 CA PHE A 57 -3.899 20.083 5.830 1.00 0.36 C ATOM 845 C PHE A 57 -4.048 21.457 6.501 1.00 0.31 C ATOM 846 O PHE A 57 -3.921 22.466 5.840 1.00 0.34 O ATOM 847 CB PHE A 57 -2.478 19.515 5.873 1.00 0.35 C ATOM 848 CG PHE A 57 -2.328 18.394 6.918 1.00 0.33 C ATOM 849 CD1 PHE A 57 -2.548 18.601 8.260 1.00 0.39 C ATOM 850 CD2 PHE A 57 -1.969 17.124 6.491 1.00 0.38 C ATOM 851 CE1 PHE A 57 -2.416 17.567 9.164 1.00 0.42 C ATOM 852 CE2 PHE A 57 -1.836 16.088 7.390 1.00 0.42 C ATOM 853 CZ PHE A 57 -2.062 16.310 8.730 1.00 0.41 C ATOM 0 H PHE A 57 -3.623 21.070 3.961 1.00 0.36 H new ATOM 0 HA PHE A 57 -4.540 19.363 6.339 1.00 0.36 H new ATOM 0 HB2 PHE A 57 -2.214 19.129 4.889 1.00 0.35 H new ATOM 0 HB3 PHE A 57 -1.775 20.317 6.100 1.00 0.35 H new ATOM 0 HD1 PHE A 57 -2.827 19.584 8.610 1.00 0.39 H new ATOM 0 HD2 PHE A 57 -1.791 16.945 5.441 1.00 0.38 H new ATOM 0 HE1 PHE A 57 -2.591 17.745 10.215 1.00 0.42 H new ATOM 0 HE2 PHE A 57 -1.555 15.104 7.044 1.00 0.42 H new ATOM 0 HZ PHE A 57 -1.962 15.501 9.438 1.00 0.41 H new ATOM 863 N THR A 58 -4.309 21.507 7.779 1.00 0.29 N ATOM 864 CA THR A 58 -4.463 22.845 8.445 1.00 0.28 C ATOM 865 C THR A 58 -3.989 22.867 9.886 1.00 0.29 C ATOM 866 O THR A 58 -4.149 21.918 10.624 1.00 0.40 O ATOM 867 CB THR A 58 -5.896 23.279 8.540 1.00 0.30 C ATOM 868 OG1 THR A 58 -6.555 22.862 7.351 1.00 0.39 O ATOM 869 CG2 THR A 58 -6.034 24.818 8.533 1.00 0.36 C ATOM 0 H THR A 58 -4.422 20.697 8.388 1.00 0.29 H new ATOM 0 HA THR A 58 -3.862 23.497 7.811 1.00 0.28 H new ATOM 0 HB THR A 58 -6.305 22.859 9.459 1.00 0.30 H new ATOM 0 HG1 THR A 58 -7.496 23.132 7.387 1.00 0.39 H new ATOM 0 HG21 THR A 58 -7.087 25.089 8.603 1.00 0.36 H new ATOM 0 HG22 THR A 58 -5.494 25.236 9.383 1.00 0.36 H new ATOM 0 HG23 THR A 58 -5.618 25.216 7.608 1.00 0.36 H new ATOM 877 N VAL A 59 -3.435 23.989 10.220 1.00 0.28 N ATOM 878 CA VAL A 59 -2.918 24.219 11.590 1.00 0.27 C ATOM 879 C VAL A 59 -3.436 25.583 12.040 1.00 0.27 C ATOM 880 O VAL A 59 -3.508 26.517 11.265 1.00 0.37 O ATOM 881 CB VAL A 59 -1.418 24.172 11.498 1.00 0.33 C ATOM 882 CG1 VAL A 59 -0.940 25.205 10.541 1.00 0.39 C ATOM 883 CG2 VAL A 59 -0.750 24.290 12.877 1.00 0.38 C ATOM 0 H VAL A 59 -3.315 24.778 9.585 1.00 0.28 H new ATOM 0 HA VAL A 59 -3.244 23.475 12.317 1.00 0.27 H new ATOM 0 HB VAL A 59 -1.124 23.195 11.115 1.00 0.33 H new ATOM 0 HG11 VAL A 59 0.148 25.167 10.478 1.00 0.39 H new ATOM 0 HG12 VAL A 59 -1.368 25.015 9.557 1.00 0.39 H new ATOM 0 HG13 VAL A 59 -1.249 26.192 10.886 1.00 0.39 H new ATOM 0 HG21 VAL A 59 0.333 24.251 12.761 1.00 0.38 H new ATOM 0 HG22 VAL A 59 -1.032 25.237 13.338 1.00 0.38 H new ATOM 0 HG23 VAL A 59 -1.077 23.466 13.511 1.00 0.38 H new ATOM 893 N THR A 60 -3.781 25.659 13.289 1.00 0.25 N ATOM 894 CA THR A 60 -4.305 26.943 13.852 1.00 0.24 C ATOM 895 C THR A 60 -3.653 27.185 15.209 1.00 0.30 C ATOM 896 O THR A 60 -3.227 26.244 15.843 1.00 0.50 O ATOM 897 CB THR A 60 -5.842 26.824 13.986 1.00 0.31 C ATOM 898 OG1 THR A 60 -6.280 26.515 12.666 1.00 0.45 O ATOM 899 CG2 THR A 60 -6.512 28.179 14.308 1.00 0.41 C ATOM 0 H THR A 60 -3.725 24.887 13.954 1.00 0.25 H new ATOM 0 HA THR A 60 -4.071 27.785 13.201 1.00 0.24 H new ATOM 0 HB THR A 60 -6.088 26.107 14.769 1.00 0.31 H new ATOM 0 HG1 THR A 60 -7.255 26.419 12.659 1.00 0.45 H new ATOM 0 HG21 THR A 60 -7.590 28.041 14.392 1.00 0.41 H new ATOM 0 HG22 THR A 60 -6.121 28.563 15.250 1.00 0.41 H new ATOM 0 HG23 THR A 60 -6.298 28.890 13.510 1.00 0.41 H new