USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 408 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 49 THR OG1 : rot 180:sc= -0.468 USER MOD Set 1.2: A 51 THR OG1 : rot 46:sc= 0.584 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 37 ASN : amide:sc= -1.97! C(o=-2!,f=-3.9!) USER MOD Single : A 2 THR OG1 : rot 35:sc= 0.237 USER MOD Single : A 3 TYR OH : rot 130:sc= -0.589 USER MOD Single : A 4 LYS NZ :NH3+ -153:sc= -2.8! (180deg=-4.7!) USER MOD Single : A 8 ASN : amide:sc= -0.027 K(o=-0.027,f=-1.7!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0716 USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= -1.08 (180deg=-1.58) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.251 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 6:sc= -4.41! USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -0.0101 (180deg=-0.214) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 35 ASN : amide:sc= -1.5 K(o=-1.5,f=-4.6!) USER MOD Single : A 44 THR OG1 : rot -50:sc= 0.0689 USER MOD Single : A 45 TYR OH : rot 180:sc=-0.00428 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -10.192 -2.988 6.141 1.00 0.23 N ATOM 21 CA THR A 2 -8.855 -2.422 6.488 1.00 0.19 C ATOM 22 C THR A 2 -7.815 -2.973 5.512 1.00 0.15 C ATOM 23 O THR A 2 -7.766 -4.159 5.254 1.00 0.20 O ATOM 24 CB THR A 2 -8.484 -2.834 7.917 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.545 -2.492 8.797 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.207 -2.111 8.347 1.00 0.23 C ATOM 0 HA THR A 2 -8.884 -1.334 6.422 1.00 0.19 H new ATOM 0 HB THR A 2 -8.315 -3.910 7.951 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.402 -2.606 8.336 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.946 -2.406 9.363 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.394 -2.377 7.672 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.370 -1.034 8.313 1.00 0.23 H new ATOM 34 N TYR A 3 -6.983 -2.118 4.972 1.00 0.10 N ATOM 35 CA TYR A 3 -5.931 -2.575 4.008 1.00 0.08 C ATOM 36 C TYR A 3 -4.553 -2.250 4.580 1.00 0.09 C ATOM 37 O TYR A 3 -4.390 -1.303 5.324 1.00 0.18 O ATOM 38 CB TYR A 3 -6.126 -1.860 2.673 1.00 0.08 C ATOM 39 CG TYR A 3 -7.474 -2.237 2.110 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.602 -3.377 1.311 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.597 -1.452 2.396 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.852 -3.735 0.794 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.849 -1.809 1.880 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.976 -2.950 1.079 1.00 0.15 C ATOM 45 OH TYR A 3 -11.210 -3.303 0.572 1.00 0.19 O ATOM 0 H TYR A 3 -6.986 -1.115 5.158 1.00 0.10 H new ATOM 0 HA TYR A 3 -6.010 -3.651 3.851 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.063 -0.781 2.811 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.335 -2.139 1.977 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.735 -3.982 1.092 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.498 -0.572 3.014 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.950 -4.615 0.176 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.716 -1.204 2.100 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.872 -3.305 1.295 1.00 0.19 H new ATOM 55 N LYS A 4 -3.562 -3.041 4.249 1.00 0.10 N ATOM 56 CA LYS A 4 -2.180 -2.813 4.779 1.00 0.10 C ATOM 57 C LYS A 4 -1.222 -2.545 3.621 1.00 0.10 C ATOM 58 O LYS A 4 -1.333 -3.133 2.562 1.00 0.11 O ATOM 59 CB LYS A 4 -1.725 -4.066 5.535 1.00 0.12 C ATOM 60 CG LYS A 4 -0.323 -3.849 6.112 1.00 0.23 C ATOM 61 CD LYS A 4 0.114 -5.103 6.870 1.00 0.45 C ATOM 62 CE LYS A 4 1.492 -4.866 7.485 1.00 1.22 C ATOM 63 NZ LYS A 4 2.411 -4.330 6.443 1.00 1.98 N ATOM 0 H LYS A 4 -3.652 -3.844 3.627 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.182 -1.953 5.449 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.427 -4.291 6.338 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.722 -4.925 4.864 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.382 -3.631 5.310 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.322 -2.988 6.780 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.609 -5.341 7.650 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.147 -5.958 6.194 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.416 -4.164 8.315 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.887 -5.798 7.890 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 3.391 -4.587 6.679 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 2.160 -4.734 5.518 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.324 -3.294 6.403 1.00 1.98 H new ATOM 77 N LEU A 5 -0.267 -1.670 3.826 1.00 0.11 N ATOM 78 CA LEU A 5 0.734 -1.354 2.761 1.00 0.11 C ATOM 79 C LEU A 5 2.125 -1.709 3.276 1.00 0.11 C ATOM 80 O LEU A 5 2.540 -1.261 4.327 1.00 0.12 O ATOM 81 CB LEU A 5 0.679 0.146 2.422 1.00 0.11 C ATOM 82 CG LEU A 5 1.816 0.528 1.455 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.690 -0.275 0.153 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.721 2.024 1.138 1.00 0.13 C ATOM 0 H LEU A 5 -0.138 -1.156 4.697 1.00 0.11 H new ATOM 0 HA LEU A 5 0.510 -1.929 1.862 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.284 0.387 1.972 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.760 0.734 3.336 1.00 0.11 H new ATOM 0 HG LEU A 5 2.776 0.305 1.920 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.498 0.001 -0.525 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.751 -1.340 0.375 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.731 -0.057 -0.317 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.523 2.303 0.454 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.758 2.237 0.674 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.815 2.598 2.060 1.00 0.13 H new ATOM 96 N ILE A 6 2.864 -2.487 2.531 1.00 0.11 N ATOM 97 CA ILE A 6 4.247 -2.852 2.951 1.00 0.13 C ATOM 98 C ILE A 6 5.202 -2.008 2.116 1.00 0.10 C ATOM 99 O ILE A 6 5.162 -2.045 0.902 1.00 0.10 O ATOM 100 CB ILE A 6 4.497 -4.336 2.665 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.488 -5.185 3.445 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.918 -4.704 3.098 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.568 -6.640 2.976 1.00 0.33 C ATOM 0 H ILE A 6 2.565 -2.888 1.642 1.00 0.11 H new ATOM 0 HA ILE A 6 4.391 -2.674 4.017 1.00 0.13 H new ATOM 0 HB ILE A 6 4.381 -4.526 1.598 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.696 -5.125 4.513 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.480 -4.799 3.295 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.098 -5.760 2.895 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.636 -4.100 2.542 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.034 -4.514 4.165 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.849 -7.242 3.532 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.338 -6.692 1.912 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.573 -7.023 3.149 1.00 0.33 H new ATOM 115 N LEU A 7 6.046 -1.231 2.743 1.00 0.11 N ATOM 116 CA LEU A 7 6.985 -0.364 1.973 1.00 0.12 C ATOM 117 C LEU A 7 8.381 -0.974 1.985 1.00 0.11 C ATOM 118 O LEU A 7 9.049 -1.008 2.999 1.00 0.14 O ATOM 119 CB LEU A 7 7.028 1.018 2.627 1.00 0.16 C ATOM 120 CG LEU A 7 5.654 1.694 2.504 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.637 2.955 3.372 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.366 2.071 1.038 1.00 0.25 C ATOM 0 H LEU A 7 6.125 -1.160 3.757 1.00 0.11 H new ATOM 0 HA LEU A 7 6.643 -0.280 0.941 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.305 0.925 3.677 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.790 1.633 2.149 1.00 0.16 H new ATOM 0 HG LEU A 7 4.884 0.999 2.840 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.664 3.440 3.290 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.820 2.684 4.412 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.414 3.640 3.034 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.389 2.549 0.970 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.132 2.760 0.682 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.373 1.171 0.423 1.00 0.25 H new ATOM 134 N ASN A 8 8.834 -1.434 0.848 1.00 0.10 N ATOM 135 CA ASN A 8 10.199 -2.023 0.742 1.00 0.11 C ATOM 136 C ASN A 8 11.031 -1.084 -0.124 1.00 0.12 C ATOM 137 O ASN A 8 11.365 -1.394 -1.249 1.00 0.14 O ATOM 138 CB ASN A 8 10.109 -3.395 0.070 1.00 0.12 C ATOM 139 CG ASN A 8 9.432 -4.385 1.019 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.425 -4.187 2.217 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.858 -5.449 0.529 1.00 0.17 N ATOM 0 H ASN A 8 8.306 -1.426 -0.025 1.00 0.10 H new ATOM 0 HA ASN A 8 10.650 -2.144 1.727 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.543 -3.320 -0.859 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.106 -3.750 -0.192 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.403 -6.116 1.152 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.865 -5.614 -0.478 1.00 0.17 H new ATOM 148 N GLY A 9 11.377 0.060 0.395 1.00 0.14 N ATOM 149 CA GLY A 9 12.198 1.020 -0.391 1.00 0.18 C ATOM 150 C GLY A 9 13.662 0.596 -0.337 1.00 0.20 C ATOM 151 O GLY A 9 14.057 -0.198 0.492 1.00 0.24 O ATOM 0 H GLY A 9 11.125 0.372 1.333 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.854 1.049 -1.425 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.084 2.027 0.011 1.00 0.18 H new ATOM 155 N LYS A 10 14.478 1.142 -1.190 1.00 0.24 N ATOM 156 CA LYS A 10 15.922 0.792 -1.153 1.00 0.30 C ATOM 157 C LYS A 10 16.522 1.350 0.140 1.00 0.34 C ATOM 158 O LYS A 10 17.377 0.745 0.756 1.00 0.52 O ATOM 159 CB LYS A 10 16.623 1.405 -2.367 1.00 0.38 C ATOM 160 CG LYS A 10 16.476 2.927 -2.325 1.00 1.13 C ATOM 161 CD LYS A 10 16.993 3.528 -3.633 1.00 1.51 C ATOM 162 CE LYS A 10 17.063 5.052 -3.504 1.00 2.19 C ATOM 163 NZ LYS A 10 17.177 5.658 -4.860 1.00 2.71 N ATOM 0 H LYS A 10 14.209 1.813 -1.909 1.00 0.24 H new ATOM 0 HA LYS A 10 16.053 -0.290 -1.181 1.00 0.30 H new ATOM 0 HB2 LYS A 10 17.678 1.131 -2.368 1.00 0.38 H new ATOM 0 HB3 LYS A 10 16.190 1.012 -3.287 1.00 0.38 H new ATOM 0 HG2 LYS A 10 15.431 3.198 -2.177 1.00 1.13 H new ATOM 0 HG3 LYS A 10 17.033 3.333 -1.481 1.00 1.13 H new ATOM 0 HD2 LYS A 10 17.980 3.127 -3.865 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.335 3.252 -4.457 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.172 5.427 -3.000 1.00 2.19 H new ATOM 0 HE3 LYS A 10 17.919 5.337 -2.893 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 17.225 6.693 -4.775 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 18.039 5.309 -5.325 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 16.347 5.395 -5.429 1.00 2.71 H new ATOM 177 N THR A 11 16.068 2.512 0.544 1.00 0.41 N ATOM 178 CA THR A 11 16.589 3.152 1.795 1.00 0.53 C ATOM 179 C THR A 11 15.440 3.373 2.781 1.00 0.44 C ATOM 180 O THR A 11 15.649 3.492 3.973 1.00 0.49 O ATOM 181 CB THR A 11 17.212 4.503 1.441 1.00 0.71 C ATOM 182 OG1 THR A 11 18.222 4.315 0.460 1.00 0.78 O ATOM 183 CG2 THR A 11 17.823 5.128 2.693 1.00 0.92 C ATOM 0 H THR A 11 15.352 3.050 0.056 1.00 0.41 H new ATOM 0 HA THR A 11 17.336 2.502 2.251 1.00 0.53 H new ATOM 0 HB THR A 11 16.442 5.166 1.046 1.00 0.71 H new ATOM 0 HG1 THR A 11 18.621 5.180 0.231 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.267 6.091 2.440 1.00 0.92 H new ATOM 0 HG22 THR A 11 17.046 5.273 3.444 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.593 4.467 3.091 1.00 0.92 H new ATOM 191 N LEU A 12 14.225 3.425 2.294 1.00 0.33 N ATOM 192 CA LEU A 12 13.046 3.635 3.196 1.00 0.30 C ATOM 193 C LEU A 12 12.299 2.312 3.373 1.00 0.30 C ATOM 194 O LEU A 12 11.833 1.726 2.416 1.00 0.60 O ATOM 195 CB LEU A 12 12.117 4.683 2.570 1.00 0.35 C ATOM 196 CG LEU A 12 10.806 4.788 3.367 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.108 5.019 4.855 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.987 5.967 2.828 1.00 0.55 C ATOM 0 H LEU A 12 13.996 3.331 1.305 1.00 0.33 H new ATOM 0 HA LEU A 12 13.382 3.986 4.172 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.615 5.652 2.549 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.900 4.414 1.536 1.00 0.35 H new ATOM 0 HG LEU A 12 10.244 3.860 3.259 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.172 5.092 5.409 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.694 4.185 5.241 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.672 5.944 4.972 1.00 0.53 H new ATOM 0 HD21 LEU A 12 9.055 6.049 3.388 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.559 6.888 2.939 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.764 5.803 1.774 1.00 0.55 H new ATOM 210 N LYS A 13 12.180 1.835 4.590 1.00 0.20 N ATOM 211 CA LYS A 13 11.460 0.545 4.837 1.00 0.18 C ATOM 212 C LYS A 13 10.481 0.710 5.999 1.00 0.21 C ATOM 213 O LYS A 13 10.810 1.250 7.037 1.00 0.29 O ATOM 214 CB LYS A 13 12.474 -0.547 5.182 1.00 0.20 C ATOM 215 CG LYS A 13 13.288 -0.897 3.933 1.00 0.28 C ATOM 216 CD LYS A 13 14.355 -1.944 4.280 1.00 0.81 C ATOM 217 CE LYS A 13 13.696 -3.229 4.805 1.00 1.32 C ATOM 218 NZ LYS A 13 12.421 -3.482 4.075 1.00 2.02 N ATOM 0 H LYS A 13 12.552 2.286 5.426 1.00 0.20 H new ATOM 0 HA LYS A 13 10.910 0.266 3.939 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.136 -0.206 5.978 1.00 0.20 H new ATOM 0 HB3 LYS A 13 11.959 -1.433 5.554 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.629 -1.281 3.155 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.762 -0.000 3.535 1.00 0.28 H new ATOM 0 HD2 LYS A 13 14.953 -2.169 3.397 1.00 0.81 H new ATOM 0 HD3 LYS A 13 15.035 -1.544 5.032 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.373 -4.074 4.676 1.00 1.32 H new ATOM 0 HE3 LYS A 13 13.501 -3.137 5.874 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 12.130 -4.470 4.217 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 11.681 -2.848 4.438 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 12.561 -3.304 3.060 1.00 2.02 H new ATOM 232 N GLY A 14 9.282 0.242 5.825 1.00 0.19 N ATOM 233 CA GLY A 14 8.282 0.367 6.920 1.00 0.24 C ATOM 234 C GLY A 14 6.944 -0.231 6.496 1.00 0.20 C ATOM 235 O GLY A 14 6.802 -0.779 5.421 1.00 0.19 O ATOM 0 H GLY A 14 8.950 -0.220 4.978 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.647 -0.141 7.813 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.151 1.417 7.182 1.00 0.24 H new ATOM 239 N GLU A 15 5.958 -0.116 7.343 1.00 0.19 N ATOM 240 CA GLU A 15 4.608 -0.660 7.023 1.00 0.18 C ATOM 241 C GLU A 15 3.546 0.234 7.667 1.00 0.18 C ATOM 242 O GLU A 15 3.804 0.922 8.634 1.00 0.24 O ATOM 243 CB GLU A 15 4.486 -2.087 7.571 1.00 0.23 C ATOM 244 CG GLU A 15 4.863 -2.114 9.058 1.00 0.43 C ATOM 245 CD GLU A 15 6.381 -1.987 9.208 1.00 0.86 C ATOM 246 OE1 GLU A 15 7.084 -2.363 8.285 1.00 1.68 O ATOM 247 OE2 GLU A 15 6.814 -1.514 10.246 1.00 1.51 O ATOM 0 H GLU A 15 6.032 0.337 8.254 1.00 0.19 H new ATOM 0 HA GLU A 15 4.464 -0.680 5.943 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.467 -2.450 7.440 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.137 -2.757 7.010 1.00 0.23 H new ATOM 0 HG2 GLU A 15 4.366 -1.298 9.584 1.00 0.43 H new ATOM 0 HG3 GLU A 15 4.519 -3.043 9.513 1.00 0.43 H new ATOM 254 N THR A 16 2.356 0.235 7.135 1.00 0.16 N ATOM 255 CA THR A 16 1.282 1.093 7.713 1.00 0.17 C ATOM 256 C THR A 16 -0.085 0.501 7.378 1.00 0.16 C ATOM 257 O THR A 16 -0.199 -0.417 6.589 1.00 0.25 O ATOM 258 CB THR A 16 1.388 2.503 7.131 1.00 0.18 C ATOM 259 OG1 THR A 16 0.356 3.317 7.673 1.00 0.34 O ATOM 260 CG2 THR A 16 1.247 2.441 5.611 1.00 0.30 C ATOM 0 H THR A 16 2.080 -0.320 6.325 1.00 0.16 H new ATOM 0 HA THR A 16 1.398 1.138 8.796 1.00 0.17 H new ATOM 0 HB THR A 16 2.358 2.930 7.386 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.424 4.222 7.302 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.323 3.447 5.197 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.040 1.818 5.197 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.278 2.014 5.353 1.00 0.30 H new ATOM 268 N THR A 17 -1.127 1.023 7.975 1.00 0.15 N ATOM 269 CA THR A 17 -2.504 0.509 7.710 1.00 0.14 C ATOM 270 C THR A 17 -3.447 1.693 7.507 1.00 0.15 C ATOM 271 O THR A 17 -3.179 2.797 7.936 1.00 0.21 O ATOM 272 CB THR A 17 -2.984 -0.313 8.909 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.989 0.505 10.070 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.051 -1.505 9.124 1.00 0.20 C ATOM 0 H THR A 17 -1.081 1.793 8.643 1.00 0.15 H new ATOM 0 HA THR A 17 -2.494 -0.118 6.819 1.00 0.14 H new ATOM 0 HB THR A 17 -3.993 -0.678 8.717 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.298 -0.019 10.838 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.396 -2.088 9.978 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.051 -2.133 8.233 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.040 -1.146 9.314 1.00 0.20 H new ATOM 282 N THR A 18 -4.550 1.468 6.856 1.00 0.13 N ATOM 283 CA THR A 18 -5.520 2.575 6.623 1.00 0.16 C ATOM 284 C THR A 18 -6.914 1.974 6.445 1.00 0.14 C ATOM 285 O THR A 18 -7.060 0.811 6.123 1.00 0.12 O ATOM 286 CB THR A 18 -5.112 3.362 5.366 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.805 4.601 5.342 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.454 2.567 4.100 1.00 0.18 C ATOM 0 H THR A 18 -4.825 0.563 6.473 1.00 0.13 H new ATOM 0 HA THR A 18 -5.525 3.258 7.473 1.00 0.16 H new ATOM 0 HB THR A 18 -4.036 3.535 5.394 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.546 5.105 4.543 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.159 3.139 3.220 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.920 1.617 4.112 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.527 2.379 4.067 1.00 0.18 H new ATOM 296 N GLU A 19 -7.943 2.754 6.653 1.00 0.17 N ATOM 297 CA GLU A 19 -9.335 2.234 6.502 1.00 0.19 C ATOM 298 C GLU A 19 -9.908 2.714 5.172 1.00 0.20 C ATOM 299 O GLU A 19 -9.790 3.870 4.817 1.00 0.28 O ATOM 300 CB GLU A 19 -10.199 2.772 7.645 1.00 0.27 C ATOM 301 CG GLU A 19 -9.672 2.242 8.983 1.00 1.13 C ATOM 302 CD GLU A 19 -8.409 3.007 9.386 1.00 1.66 C ATOM 303 OE1 GLU A 19 -8.111 4.003 8.746 1.00 2.16 O ATOM 304 OE2 GLU A 19 -7.762 2.586 10.330 1.00 2.22 O ATOM 0 H GLU A 19 -7.878 3.736 6.923 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.326 1.144 6.528 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.184 3.862 7.643 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.236 2.467 7.505 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -10.435 2.352 9.753 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -9.452 1.178 8.901 1.00 1.13 H new ATOM 311 N ALA A 20 -10.530 1.840 4.428 1.00 0.20 N ATOM 312 CA ALA A 20 -11.111 2.248 3.117 1.00 0.24 C ATOM 313 C ALA A 20 -12.364 1.404 2.848 1.00 0.28 C ATOM 314 O ALA A 20 -12.426 0.239 3.186 1.00 0.39 O ATOM 315 CB ALA A 20 -10.054 2.032 2.007 1.00 0.25 C ATOM 0 H ALA A 20 -10.661 0.858 4.672 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.391 3.301 3.131 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.471 2.328 1.045 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.172 2.636 2.222 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.773 0.979 1.972 1.00 0.25 H new ATOM 321 N VAL A 21 -13.365 1.992 2.253 1.00 0.27 N ATOM 322 CA VAL A 21 -14.615 1.230 1.979 1.00 0.33 C ATOM 323 C VAL A 21 -14.292 0.040 1.079 1.00 0.29 C ATOM 324 O VAL A 21 -14.959 -0.974 1.111 1.00 0.38 O ATOM 325 CB VAL A 21 -15.626 2.139 1.277 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.942 3.337 2.173 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.035 2.631 -0.047 1.00 0.55 C ATOM 0 H VAL A 21 -13.371 2.965 1.946 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.039 0.875 2.918 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.542 1.582 1.081 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.662 3.985 1.673 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.362 2.986 3.115 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.027 3.896 2.370 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.754 3.279 -0.548 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.119 3.189 0.148 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.810 1.776 -0.685 1.00 0.55 H new ATOM 337 N ASP A 22 -13.276 0.156 0.272 1.00 0.23 N ATOM 338 CA ASP A 22 -12.920 -0.972 -0.632 1.00 0.24 C ATOM 339 C ASP A 22 -11.463 -0.846 -1.072 1.00 0.20 C ATOM 340 O ASP A 22 -10.773 0.098 -0.735 1.00 0.26 O ATOM 341 CB ASP A 22 -13.832 -0.948 -1.859 1.00 0.27 C ATOM 342 CG ASP A 22 -13.736 0.418 -2.539 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.759 1.109 -2.298 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.641 0.752 -3.283 1.00 0.98 O ATOM 0 H ASP A 22 -12.679 0.979 0.199 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.050 -1.914 -0.100 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.542 -1.734 -2.556 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.862 -1.148 -1.564 1.00 0.27 H new ATOM 349 N ALA A 23 -10.989 -1.801 -1.821 1.00 0.19 N ATOM 350 CA ALA A 23 -9.575 -1.760 -2.282 1.00 0.18 C ATOM 351 C ALA A 23 -9.377 -0.592 -3.249 1.00 0.19 C ATOM 352 O ALA A 23 -8.347 0.053 -3.247 1.00 0.26 O ATOM 353 CB ALA A 23 -9.241 -3.076 -2.991 1.00 0.23 C ATOM 0 H ALA A 23 -11.523 -2.612 -2.135 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.916 -1.626 -1.424 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.206 -3.053 -3.332 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.377 -3.907 -2.299 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.902 -3.206 -3.848 1.00 0.23 H new ATOM 359 N ALA A 24 -10.343 -0.316 -4.084 1.00 0.22 N ATOM 360 CA ALA A 24 -10.199 0.803 -5.055 1.00 0.24 C ATOM 361 C ALA A 24 -9.821 2.093 -4.323 1.00 0.22 C ATOM 362 O ALA A 24 -9.025 2.870 -4.813 1.00 0.27 O ATOM 363 CB ALA A 24 -11.518 1.006 -5.801 1.00 0.29 C ATOM 0 H ALA A 24 -11.228 -0.820 -4.134 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.411 0.555 -5.766 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.412 1.826 -6.512 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.777 0.093 -6.336 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.307 1.245 -5.087 1.00 0.29 H new ATOM 369 N THR A 25 -10.357 2.338 -3.148 1.00 0.20 N ATOM 370 CA THR A 25 -9.999 3.572 -2.394 1.00 0.21 C ATOM 371 C THR A 25 -8.574 3.453 -1.866 1.00 0.17 C ATOM 372 O THR A 25 -7.835 4.416 -1.815 1.00 0.23 O ATOM 373 CB THR A 25 -10.972 3.780 -1.227 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.165 2.546 -0.550 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.317 4.298 -1.747 1.00 0.36 C ATOM 0 H THR A 25 -11.030 1.729 -2.682 1.00 0.20 H new ATOM 0 HA THR A 25 -10.066 4.430 -3.063 1.00 0.21 H new ATOM 0 HB THR A 25 -10.554 4.515 -0.539 1.00 0.25 H new ATOM 0 HG1 THR A 25 -10.557 1.872 -0.919 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.000 4.442 -0.910 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.167 5.248 -2.260 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.742 3.573 -2.441 1.00 0.36 H new ATOM 383 N ALA A 26 -8.179 2.273 -1.475 1.00 0.12 N ATOM 384 CA ALA A 26 -6.802 2.086 -0.957 1.00 0.12 C ATOM 385 C ALA A 26 -5.807 2.475 -2.048 1.00 0.13 C ATOM 386 O ALA A 26 -4.784 3.078 -1.792 1.00 0.18 O ATOM 387 CB ALA A 26 -6.619 0.619 -0.581 1.00 0.12 C ATOM 0 H ALA A 26 -8.754 1.431 -1.493 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.633 2.710 -0.079 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.610 0.465 -0.198 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.344 0.347 0.186 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.772 -0.004 -1.462 1.00 0.12 H new ATOM 393 N GLU A 27 -6.095 2.110 -3.255 1.00 0.13 N ATOM 394 CA GLU A 27 -5.148 2.440 -4.353 1.00 0.17 C ATOM 395 C GLU A 27 -4.927 3.952 -4.421 1.00 0.18 C ATOM 396 O GLU A 27 -3.808 4.421 -4.464 1.00 0.27 O ATOM 397 CB GLU A 27 -5.733 1.952 -5.680 1.00 0.21 C ATOM 398 CG GLU A 27 -5.713 0.424 -5.715 1.00 0.30 C ATOM 399 CD GLU A 27 -6.466 -0.071 -6.950 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.983 0.760 -7.679 1.00 1.03 O ATOM 401 OE2 GLU A 27 -6.520 -1.276 -7.143 1.00 1.06 O ATOM 0 H GLU A 27 -6.935 1.602 -3.533 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.192 1.951 -4.164 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.754 2.316 -5.795 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.156 2.353 -6.513 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.684 0.064 -5.735 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.173 0.024 -4.812 1.00 0.30 H new ATOM 408 N LYS A 28 -5.980 4.719 -4.439 1.00 0.17 N ATOM 409 CA LYS A 28 -5.825 6.199 -4.515 1.00 0.21 C ATOM 410 C LYS A 28 -5.178 6.741 -3.234 1.00 0.19 C ATOM 411 O LYS A 28 -4.333 7.614 -3.279 1.00 0.23 O ATOM 412 CB LYS A 28 -7.208 6.838 -4.703 1.00 0.28 C ATOM 413 CG LYS A 28 -7.080 8.363 -4.969 1.00 1.25 C ATOM 414 CD LYS A 28 -7.351 9.161 -3.680 1.00 1.32 C ATOM 415 CE LYS A 28 -8.863 9.337 -3.481 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.374 10.362 -4.435 1.00 2.67 N ATOM 0 H LYS A 28 -6.943 4.385 -4.404 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.181 6.446 -5.359 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.724 6.361 -5.537 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.815 6.669 -3.814 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.081 8.590 -5.341 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.785 8.663 -5.744 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -6.921 8.642 -2.824 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -6.867 10.136 -3.737 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.375 8.388 -3.642 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.073 9.642 -2.456 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -10.302 10.704 -4.113 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -8.707 11.159 -4.479 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -9.470 9.939 -5.380 1.00 2.67 H new ATOM 430 N VAL A 29 -5.588 6.256 -2.092 1.00 0.18 N ATOM 431 CA VAL A 29 -5.015 6.773 -0.814 1.00 0.18 C ATOM 432 C VAL A 29 -3.553 6.336 -0.659 1.00 0.15 C ATOM 433 O VAL A 29 -2.680 7.149 -0.430 1.00 0.18 O ATOM 434 CB VAL A 29 -5.849 6.237 0.356 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.174 6.584 1.686 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.241 6.871 0.312 1.00 0.23 C ATOM 0 H VAL A 29 -6.293 5.526 -1.988 1.00 0.18 H new ATOM 0 HA VAL A 29 -5.043 7.863 -0.823 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.931 5.153 0.272 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.774 6.199 2.510 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.182 6.134 1.719 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -5.085 7.667 1.777 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.839 6.494 1.142 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.150 7.954 0.393 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.727 6.617 -0.630 1.00 0.23 H new ATOM 446 N PHE A 30 -3.275 5.066 -0.765 1.00 0.10 N ATOM 447 CA PHE A 30 -1.863 4.614 -0.605 1.00 0.09 C ATOM 448 C PHE A 30 -0.992 5.265 -1.684 1.00 0.10 C ATOM 449 O PHE A 30 0.141 5.631 -1.441 1.00 0.15 O ATOM 450 CB PHE A 30 -1.750 3.082 -0.734 1.00 0.10 C ATOM 451 CG PHE A 30 -2.170 2.364 0.546 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.617 2.713 1.796 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.102 1.319 0.475 1.00 0.10 C ATOM 454 CE1 PHE A 30 -2.003 2.021 2.950 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.483 0.632 1.636 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.932 0.983 2.870 1.00 0.10 C ATOM 0 H PHE A 30 -3.955 4.329 -0.953 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.525 4.909 0.388 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.373 2.742 -1.561 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.722 2.814 -0.978 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.896 3.514 1.863 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.528 1.042 -0.478 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.580 2.292 3.906 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.204 -0.170 1.576 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.225 0.451 3.763 1.00 0.10 H new ATOM 466 N LYS A 31 -1.504 5.404 -2.874 1.00 0.10 N ATOM 467 CA LYS A 31 -0.695 6.019 -3.962 1.00 0.12 C ATOM 468 C LYS A 31 -0.292 7.441 -3.574 1.00 0.13 C ATOM 469 O LYS A 31 0.837 7.845 -3.763 1.00 0.16 O ATOM 470 CB LYS A 31 -1.524 6.046 -5.252 1.00 0.13 C ATOM 471 CG LYS A 31 -0.714 6.683 -6.414 1.00 0.21 C ATOM 472 CD LYS A 31 -1.185 8.123 -6.676 1.00 0.67 C ATOM 473 CE LYS A 31 -0.486 8.672 -7.922 1.00 1.32 C ATOM 474 NZ LYS A 31 -1.067 9.999 -8.273 1.00 2.07 N ATOM 0 H LYS A 31 -2.446 5.119 -3.140 1.00 0.10 H new ATOM 0 HA LYS A 31 0.208 5.430 -4.120 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.819 5.032 -5.521 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.441 6.612 -5.089 1.00 0.13 H new ATOM 0 HG2 LYS A 31 0.348 6.681 -6.168 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -0.833 6.086 -7.318 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -2.266 8.144 -6.814 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -0.962 8.752 -5.814 1.00 0.67 H new ATOM 0 HE2 LYS A 31 0.584 8.768 -7.739 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.606 7.979 -8.755 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -0.593 10.373 -9.120 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -2.084 9.893 -8.464 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -0.931 10.658 -7.480 1.00 2.07 H new ATOM 488 N GLN A 32 -1.197 8.203 -3.027 1.00 0.13 N ATOM 489 CA GLN A 32 -0.842 9.590 -2.627 1.00 0.16 C ATOM 490 C GLN A 32 0.135 9.526 -1.452 1.00 0.16 C ATOM 491 O GLN A 32 1.107 10.252 -1.394 1.00 0.19 O ATOM 492 CB GLN A 32 -2.112 10.338 -2.212 1.00 0.19 C ATOM 493 CG GLN A 32 -1.756 11.769 -1.807 1.00 0.28 C ATOM 494 CD GLN A 32 -3.041 12.547 -1.513 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.887 12.087 -0.771 1.00 1.84 O ATOM 496 NE2 GLN A 32 -3.225 13.711 -2.073 1.00 1.77 N ATOM 0 H GLN A 32 -2.161 7.927 -2.841 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.377 10.116 -3.461 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.825 10.349 -3.036 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.594 9.823 -1.381 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -1.113 11.761 -0.927 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.197 12.257 -2.606 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.514 14.096 -2.695 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -4.080 14.236 -1.888 1.00 1.77 H new ATOM 505 N TYR A 33 -0.121 8.651 -0.518 1.00 0.14 N ATOM 506 CA TYR A 33 0.784 8.514 0.658 1.00 0.15 C ATOM 507 C TYR A 33 2.192 8.135 0.196 1.00 0.16 C ATOM 508 O TYR A 33 3.172 8.721 0.610 1.00 0.19 O ATOM 509 CB TYR A 33 0.250 7.423 1.587 1.00 0.17 C ATOM 510 CG TYR A 33 1.168 7.287 2.777 1.00 0.19 C ATOM 511 CD1 TYR A 33 0.942 8.051 3.928 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.246 6.394 2.731 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.794 7.923 5.031 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.097 6.267 3.833 1.00 0.25 C ATOM 515 CZ TYR A 33 2.871 7.030 4.983 1.00 0.26 C ATOM 516 OH TYR A 33 3.711 6.902 6.070 1.00 0.30 O ATOM 0 H TYR A 33 -0.923 8.021 -0.519 1.00 0.14 H new ATOM 0 HA TYR A 33 0.823 9.466 1.188 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.758 7.673 1.918 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.185 6.475 1.053 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.110 8.739 3.965 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.420 5.803 1.844 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.621 8.513 5.919 1.00 0.24 H new ATOM 0 HE2 TYR A 33 3.929 5.579 3.796 1.00 0.25 H new ATOM 0 HH TYR A 33 4.405 6.240 5.871 1.00 0.30 H new ATOM 526 N ALA A 34 2.298 7.149 -0.651 1.00 0.15 N ATOM 527 CA ALA A 34 3.642 6.721 -1.131 1.00 0.18 C ATOM 528 C ALA A 34 4.330 7.887 -1.840 1.00 0.20 C ATOM 529 O ALA A 34 5.508 8.125 -1.666 1.00 0.25 O ATOM 530 CB ALA A 34 3.484 5.548 -2.099 1.00 0.20 C ATOM 0 H ALA A 34 1.512 6.621 -1.031 1.00 0.15 H new ATOM 0 HA ALA A 34 4.251 6.411 -0.282 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.466 5.233 -2.452 1.00 0.20 H new ATOM 0 HB2 ALA A 34 2.998 4.717 -1.588 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.875 5.857 -2.949 1.00 0.20 H new ATOM 536 N ASN A 35 3.603 8.616 -2.637 1.00 0.20 N ATOM 537 CA ASN A 35 4.218 9.763 -3.355 1.00 0.25 C ATOM 538 C ASN A 35 4.740 10.775 -2.333 1.00 0.26 C ATOM 539 O ASN A 35 5.799 11.347 -2.495 1.00 0.33 O ATOM 540 CB ASN A 35 3.166 10.424 -4.246 1.00 0.29 C ATOM 541 CG ASN A 35 2.825 9.485 -5.405 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.670 9.287 -5.718 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.789 8.890 -6.054 1.00 1.23 N ATOM 0 H ASN A 35 2.611 8.467 -2.822 1.00 0.20 H new ATOM 0 HA ASN A 35 5.045 9.413 -3.973 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.270 10.646 -3.667 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.541 11.373 -4.629 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.571 8.258 -6.825 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.760 9.057 -5.790 1.00 1.23 H new ATOM 550 N ASP A 36 4.002 10.997 -1.280 1.00 0.26 N ATOM 551 CA ASP A 36 4.447 11.970 -0.243 1.00 0.30 C ATOM 552 C ASP A 36 5.759 11.499 0.386 1.00 0.32 C ATOM 553 O ASP A 36 6.520 12.287 0.913 1.00 0.45 O ATOM 554 CB ASP A 36 3.378 12.075 0.845 1.00 0.38 C ATOM 555 CG ASP A 36 2.148 12.794 0.290 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.326 13.753 -0.442 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.047 12.377 0.611 1.00 1.29 O ATOM 0 H ASP A 36 3.107 10.545 -1.093 1.00 0.26 H new ATOM 0 HA ASP A 36 4.600 12.944 -0.709 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.103 11.080 1.195 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.772 12.618 1.704 1.00 0.38 H new ATOM 562 N ASN A 37 6.029 10.220 0.351 1.00 0.33 N ATOM 563 CA ASN A 37 7.287 9.697 0.964 1.00 0.40 C ATOM 564 C ASN A 37 8.368 9.543 -0.106 1.00 0.42 C ATOM 565 O ASN A 37 9.420 8.988 0.145 1.00 0.59 O ATOM 566 CB ASN A 37 7.012 8.329 1.591 1.00 0.43 C ATOM 567 CG ASN A 37 6.128 8.498 2.828 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.050 9.570 3.392 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.452 7.474 3.276 1.00 0.59 N ATOM 0 H ASN A 37 5.431 9.513 -0.077 1.00 0.33 H new ATOM 0 HA ASN A 37 7.629 10.398 1.725 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.521 7.678 0.867 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.951 7.849 1.866 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.859 7.575 4.100 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.517 6.573 2.802 1.00 0.59 H new ATOM 576 N GLY A 38 8.134 10.027 -1.296 1.00 0.32 N ATOM 577 CA GLY A 38 9.171 9.898 -2.356 1.00 0.38 C ATOM 578 C GLY A 38 9.397 8.420 -2.669 1.00 0.39 C ATOM 579 O GLY A 38 10.488 8.014 -3.021 1.00 0.72 O ATOM 0 H GLY A 38 7.276 10.502 -1.577 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.855 10.427 -3.255 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.103 10.358 -2.026 1.00 0.38 H new ATOM 583 N VAL A 39 8.374 7.609 -2.547 1.00 0.24 N ATOM 584 CA VAL A 39 8.516 6.148 -2.836 1.00 0.22 C ATOM 585 C VAL A 39 7.811 5.823 -4.148 1.00 0.25 C ATOM 586 O VAL A 39 6.647 6.116 -4.331 1.00 0.40 O ATOM 587 CB VAL A 39 7.866 5.341 -1.710 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.977 3.847 -2.023 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.583 5.636 -0.393 1.00 0.32 C ATOM 0 H VAL A 39 7.440 7.899 -2.257 1.00 0.24 H new ATOM 0 HA VAL A 39 9.573 5.894 -2.910 1.00 0.22 H new ATOM 0 HB VAL A 39 6.816 5.619 -1.625 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.514 3.272 -1.221 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.468 3.633 -2.963 1.00 0.26 H new ATOM 0 HG13 VAL A 39 9.028 3.570 -2.108 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.121 5.062 0.410 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.633 5.357 -0.480 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.507 6.700 -0.168 1.00 0.32 H new ATOM 599 N ASP A 40 8.508 5.205 -5.064 1.00 0.27 N ATOM 600 CA ASP A 40 7.895 4.836 -6.372 1.00 0.29 C ATOM 601 C ASP A 40 8.404 3.449 -6.760 1.00 0.26 C ATOM 602 O ASP A 40 9.521 3.083 -6.453 1.00 0.36 O ATOM 603 CB ASP A 40 8.310 5.858 -7.432 1.00 0.39 C ATOM 604 CG ASP A 40 7.656 7.207 -7.122 1.00 0.66 C ATOM 605 OD1 ASP A 40 6.622 7.206 -6.472 1.00 1.21 O ATOM 606 OD2 ASP A 40 8.201 8.216 -7.535 1.00 1.33 O ATOM 0 H ASP A 40 9.487 4.938 -4.960 1.00 0.27 H new ATOM 0 HA ASP A 40 6.808 4.828 -6.298 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.395 5.962 -7.447 1.00 0.39 H new ATOM 0 HB3 ASP A 40 8.009 5.514 -8.422 1.00 0.39 H new ATOM 611 N GLY A 41 7.606 2.671 -7.433 1.00 0.20 N ATOM 612 CA GLY A 41 8.076 1.315 -7.829 1.00 0.22 C ATOM 613 C GLY A 41 6.931 0.532 -8.462 1.00 0.18 C ATOM 614 O GLY A 41 5.993 1.096 -8.993 1.00 0.26 O ATOM 0 H GLY A 41 6.658 2.911 -7.724 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.904 1.399 -8.533 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.453 0.782 -6.956 1.00 0.22 H new ATOM 618 N GLU A 42 6.993 -0.770 -8.392 1.00 0.13 N ATOM 619 CA GLU A 42 5.903 -1.603 -8.968 1.00 0.15 C ATOM 620 C GLU A 42 4.830 -1.788 -7.901 1.00 0.14 C ATOM 621 O GLU A 42 5.126 -2.094 -6.762 1.00 0.18 O ATOM 622 CB GLU A 42 6.457 -2.969 -9.372 1.00 0.21 C ATOM 623 CG GLU A 42 7.387 -2.808 -10.574 1.00 0.31 C ATOM 624 CD GLU A 42 8.667 -2.098 -10.131 1.00 1.28 C ATOM 625 OE1 GLU A 42 8.975 -2.157 -8.952 1.00 2.07 O ATOM 626 OE2 GLU A 42 9.318 -1.508 -10.978 1.00 1.98 O ATOM 0 H GLU A 42 7.754 -1.293 -7.959 1.00 0.13 H new ATOM 0 HA GLU A 42 5.484 -1.116 -9.849 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.998 -3.415 -8.537 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.639 -3.646 -9.620 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.626 -3.784 -10.996 1.00 0.31 H new ATOM 0 HG3 GLU A 42 6.892 -2.234 -11.357 1.00 0.31 H new ATOM 633 N TRP A 43 3.588 -1.593 -8.249 1.00 0.13 N ATOM 634 CA TRP A 43 2.489 -1.742 -7.250 1.00 0.11 C ATOM 635 C TRP A 43 1.817 -3.102 -7.409 1.00 0.11 C ATOM 636 O TRP A 43 1.517 -3.535 -8.505 1.00 0.13 O ATOM 637 CB TRP A 43 1.459 -0.637 -7.490 1.00 0.12 C ATOM 638 CG TRP A 43 2.003 0.660 -6.994 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.883 1.446 -7.655 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.719 1.329 -5.737 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.155 2.560 -6.879 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.458 2.532 -5.686 1.00 0.12 C ATOM 643 CE3 TRP A 43 0.896 1.007 -4.648 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.381 3.387 -4.588 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.814 1.862 -3.542 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.555 3.051 -3.510 1.00 0.12 C ATOM 0 H TRP A 43 3.284 -1.335 -9.188 1.00 0.13 H new ATOM 0 HA TRP A 43 2.898 -1.667 -6.242 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.227 -0.565 -8.553 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.528 -0.874 -6.976 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.304 1.239 -8.628 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.791 3.309 -7.154 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.321 0.093 -4.662 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.955 4.302 -4.570 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.176 1.604 -2.709 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.489 3.707 -2.655 1.00 0.12 H new ATOM 657 N THR A 44 1.565 -3.773 -6.316 1.00 0.10 N ATOM 658 CA THR A 44 0.895 -5.107 -6.373 1.00 0.10 C ATOM 659 C THR A 44 -0.163 -5.166 -5.273 1.00 0.11 C ATOM 660 O THR A 44 -0.031 -4.533 -4.244 1.00 0.22 O ATOM 661 CB THR A 44 1.931 -6.211 -6.143 1.00 0.12 C ATOM 662 OG1 THR A 44 2.424 -6.125 -4.815 1.00 0.22 O ATOM 663 CG2 THR A 44 3.086 -6.045 -7.130 1.00 0.22 C ATOM 0 H THR A 44 1.797 -3.451 -5.376 1.00 0.10 H new ATOM 0 HA THR A 44 0.431 -5.250 -7.349 1.00 0.10 H new ATOM 0 HB THR A 44 1.465 -7.184 -6.296 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.702 -5.204 -4.628 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.822 -6.832 -6.964 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.706 -6.112 -8.149 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.555 -5.072 -6.981 1.00 0.22 H new ATOM 671 N TYR A 45 -1.219 -5.909 -5.486 1.00 0.09 N ATOM 672 CA TYR A 45 -2.307 -6.003 -4.461 1.00 0.09 C ATOM 673 C TYR A 45 -2.701 -7.464 -4.257 1.00 0.10 C ATOM 674 O TYR A 45 -2.907 -8.203 -5.200 1.00 0.10 O ATOM 675 CB TYR A 45 -3.521 -5.203 -4.947 1.00 0.10 C ATOM 676 CG TYR A 45 -4.689 -5.425 -4.011 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.630 -4.949 -2.697 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.830 -6.109 -4.456 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.707 -5.154 -1.829 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.907 -6.313 -3.586 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.846 -5.835 -2.273 1.00 0.11 C ATOM 682 OH TYR A 45 -7.908 -6.036 -1.415 1.00 0.12 O ATOM 0 H TYR A 45 -1.377 -6.459 -6.331 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.954 -5.597 -3.513 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.275 -4.142 -4.991 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.790 -5.510 -5.958 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.752 -4.423 -2.353 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.877 -6.478 -5.470 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.660 -4.786 -0.815 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.785 -6.840 -3.929 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.618 -6.524 -1.882 1.00 0.12 H new ATOM 692 N ASP A 46 -2.820 -7.877 -3.020 1.00 0.10 N ATOM 693 CA ASP A 46 -3.216 -9.286 -2.714 1.00 0.12 C ATOM 694 C ASP A 46 -4.617 -9.274 -2.105 1.00 0.13 C ATOM 695 O ASP A 46 -4.811 -8.864 -0.978 1.00 0.19 O ATOM 696 CB ASP A 46 -2.228 -9.880 -1.709 1.00 0.13 C ATOM 697 CG ASP A 46 -2.498 -11.376 -1.548 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.521 -11.829 -2.037 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.679 -12.045 -0.940 1.00 0.21 O ATOM 0 H ASP A 46 -2.658 -7.292 -2.201 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.209 -9.886 -3.624 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.205 -9.719 -2.051 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.325 -9.377 -0.747 1.00 0.13 H new ATOM 704 N ASP A 47 -5.597 -9.716 -2.842 1.00 0.17 N ATOM 705 CA ASP A 47 -6.991 -9.730 -2.318 1.00 0.20 C ATOM 706 C ASP A 47 -7.116 -10.753 -1.188 1.00 0.22 C ATOM 707 O ASP A 47 -7.906 -10.592 -0.280 1.00 0.31 O ATOM 708 CB ASP A 47 -7.956 -10.094 -3.446 1.00 0.26 C ATOM 709 CG ASP A 47 -9.393 -9.830 -2.992 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.901 -10.618 -2.211 1.00 1.14 O ATOM 711 OD2 ASP A 47 -9.961 -8.845 -3.433 1.00 1.16 O ATOM 0 H ASP A 47 -5.491 -10.071 -3.792 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.237 -8.741 -1.931 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.731 -9.506 -4.336 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.836 -11.143 -3.718 1.00 0.26 H new ATOM 716 N ALA A 48 -6.348 -11.807 -1.237 1.00 0.21 N ATOM 717 CA ALA A 48 -6.432 -12.841 -0.166 1.00 0.23 C ATOM 718 C ALA A 48 -6.012 -12.236 1.175 1.00 0.22 C ATOM 719 O ALA A 48 -6.613 -12.498 2.198 1.00 0.30 O ATOM 720 CB ALA A 48 -5.501 -14.004 -0.514 1.00 0.29 C ATOM 0 H ALA A 48 -5.666 -11.997 -1.972 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.458 -13.200 -0.090 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.559 -14.763 0.266 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -5.803 -14.439 -1.467 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.477 -13.640 -0.590 1.00 0.29 H new ATOM 726 N THR A 49 -4.979 -11.433 1.176 1.00 0.19 N ATOM 727 CA THR A 49 -4.502 -10.806 2.451 1.00 0.21 C ATOM 728 C THR A 49 -4.913 -9.332 2.492 1.00 0.18 C ATOM 729 O THR A 49 -4.611 -8.625 3.432 1.00 0.20 O ATOM 730 CB THR A 49 -2.974 -10.905 2.525 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.399 -10.166 1.459 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.550 -12.370 2.418 1.00 0.42 C ATOM 0 H THR A 49 -4.441 -11.182 0.346 1.00 0.19 H new ATOM 0 HA THR A 49 -4.949 -11.329 3.296 1.00 0.21 H new ATOM 0 HB THR A 49 -2.631 -10.497 3.476 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.422 -10.228 1.507 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.463 -12.439 2.471 1.00 0.42 H new ATOM 0 HG22 THR A 49 -2.990 -12.937 3.238 1.00 0.42 H new ATOM 0 HG23 THR A 49 -2.894 -12.780 1.468 1.00 0.42 H new ATOM 740 N LYS A 50 -5.599 -8.857 1.485 1.00 0.15 N ATOM 741 CA LYS A 50 -6.016 -7.424 1.490 1.00 0.14 C ATOM 742 C LYS A 50 -4.792 -6.562 1.804 1.00 0.13 C ATOM 743 O LYS A 50 -4.862 -5.610 2.556 1.00 0.16 O ATOM 744 CB LYS A 50 -7.080 -7.213 2.569 1.00 0.18 C ATOM 745 CG LYS A 50 -8.291 -8.100 2.270 1.00 0.29 C ATOM 746 CD LYS A 50 -9.358 -7.892 3.347 1.00 0.81 C ATOM 747 CE LYS A 50 -10.566 -8.781 3.045 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.474 -8.805 4.227 1.00 2.16 N ATOM 0 H LYS A 50 -5.886 -9.394 0.667 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.427 -7.147 0.519 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.672 -7.455 3.550 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.381 -6.166 2.599 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.698 -7.858 1.289 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -7.989 -9.147 2.240 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -8.951 -8.134 4.329 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.661 -6.845 3.377 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -11.099 -8.405 2.172 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.236 -9.792 2.806 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.295 -9.409 4.022 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.963 -9.183 5.050 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -11.798 -7.839 4.435 1.00 2.16 H new ATOM 762 N THR A 51 -3.666 -6.926 1.249 1.00 0.11 N ATOM 763 CA THR A 51 -2.399 -6.170 1.521 1.00 0.11 C ATOM 764 C THR A 51 -1.817 -5.601 0.227 1.00 0.09 C ATOM 765 O THR A 51 -1.699 -6.285 -0.770 1.00 0.09 O ATOM 766 CB THR A 51 -1.377 -7.120 2.147 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.900 -7.641 3.361 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.083 -6.358 2.437 1.00 0.23 C ATOM 0 H THR A 51 -3.565 -7.718 0.615 1.00 0.11 H new ATOM 0 HA THR A 51 -2.623 -5.346 2.198 1.00 0.11 H new ATOM 0 HB THR A 51 -1.170 -7.938 1.457 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.826 -7.930 3.221 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.646 -7.035 2.883 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.318 -5.955 1.507 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.289 -5.540 3.128 1.00 0.23 H new ATOM 776 N PHE A 52 -1.414 -4.359 0.254 1.00 0.07 N ATOM 777 CA PHE A 52 -0.791 -3.729 -0.946 1.00 0.07 C ATOM 778 C PHE A 52 0.721 -3.755 -0.738 1.00 0.07 C ATOM 779 O PHE A 52 1.191 -3.516 0.353 1.00 0.09 O ATOM 780 CB PHE A 52 -1.241 -2.266 -1.053 1.00 0.07 C ATOM 781 CG PHE A 52 -2.637 -2.181 -1.615 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.824 -2.075 -2.998 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.743 -2.190 -0.758 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.116 -1.976 -3.524 1.00 0.09 C ATOM 785 CE2 PHE A 52 -5.036 -2.096 -1.284 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.222 -1.986 -2.668 1.00 0.09 C ATOM 0 H PHE A 52 -1.491 -3.747 1.066 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.081 -4.263 -1.851 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.210 -1.797 -0.069 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.552 -1.713 -1.691 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.970 -2.070 -3.659 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.599 -2.269 0.309 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.260 -1.892 -4.591 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.890 -2.108 -0.623 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.220 -1.909 -3.074 1.00 0.09 H new ATOM 796 N THR A 53 1.499 -4.045 -1.748 1.00 0.07 N ATOM 797 CA THR A 53 2.982 -4.075 -1.571 1.00 0.08 C ATOM 798 C THR A 53 3.623 -3.265 -2.695 1.00 0.09 C ATOM 799 O THR A 53 3.324 -3.458 -3.857 1.00 0.13 O ATOM 800 CB THR A 53 3.472 -5.524 -1.640 1.00 0.10 C ATOM 801 OG1 THR A 53 2.830 -6.286 -0.629 1.00 0.14 O ATOM 802 CG2 THR A 53 4.985 -5.565 -1.428 1.00 0.12 C ATOM 0 H THR A 53 1.171 -4.263 -2.689 1.00 0.07 H new ATOM 0 HA THR A 53 3.254 -3.650 -0.605 1.00 0.08 H new ATOM 0 HB THR A 53 3.234 -5.942 -2.618 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.141 -7.214 -0.672 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.331 -6.597 -1.477 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.477 -4.979 -2.204 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.227 -5.148 -0.451 1.00 0.12 H new ATOM 810 N VAL A 54 4.515 -2.374 -2.354 1.00 0.09 N ATOM 811 CA VAL A 54 5.209 -1.547 -3.390 1.00 0.10 C ATOM 812 C VAL A 54 6.713 -1.799 -3.259 1.00 0.11 C ATOM 813 O VAL A 54 7.271 -1.693 -2.184 1.00 0.11 O ATOM 814 CB VAL A 54 4.878 -0.055 -3.165 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.753 0.540 -2.052 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.107 0.723 -4.468 1.00 0.12 C ATOM 0 H VAL A 54 4.797 -2.180 -1.393 1.00 0.09 H new ATOM 0 HA VAL A 54 4.878 -1.817 -4.393 1.00 0.10 H new ATOM 0 HB VAL A 54 3.834 0.025 -2.863 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.500 1.591 -1.913 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.577 -0.001 -1.122 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.804 0.453 -2.329 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.873 1.776 -4.309 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.149 0.624 -4.772 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.461 0.322 -5.249 1.00 0.12 H new ATOM 826 N THR A 55 7.369 -2.144 -4.338 1.00 0.12 N ATOM 827 CA THR A 55 8.841 -2.419 -4.277 1.00 0.14 C ATOM 828 C THR A 55 9.584 -1.457 -5.202 1.00 0.14 C ATOM 829 O THR A 55 9.267 -1.332 -6.368 1.00 0.18 O ATOM 830 CB THR A 55 9.097 -3.858 -4.731 1.00 0.18 C ATOM 831 OG1 THR A 55 8.354 -4.748 -3.910 1.00 0.29 O ATOM 832 CG2 THR A 55 10.587 -4.176 -4.603 1.00 0.21 C ATOM 0 H THR A 55 6.949 -2.248 -5.262 1.00 0.12 H new ATOM 0 HA THR A 55 9.197 -2.282 -3.256 1.00 0.14 H new ATOM 0 HB THR A 55 8.789 -3.973 -5.770 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.514 -5.671 -4.199 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.769 -5.201 -4.926 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.160 -3.491 -5.228 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.895 -4.063 -3.564 1.00 0.21 H new ATOM 840 N GLU A 56 10.567 -0.771 -4.688 1.00 0.13 N ATOM 841 CA GLU A 56 11.332 0.192 -5.530 1.00 0.15 C ATOM 842 C GLU A 56 12.460 -0.547 -6.252 1.00 0.18 C ATOM 843 O GLU A 56 12.503 -0.479 -7.469 1.00 1.12 O ATOM 844 CB GLU A 56 11.925 1.282 -4.631 1.00 0.18 C ATOM 845 CG GLU A 56 12.528 2.398 -5.491 1.00 0.22 C ATOM 846 CD GLU A 56 13.875 1.948 -6.065 1.00 1.20 C ATOM 847 OE1 GLU A 56 14.504 1.096 -5.459 1.00 1.95 O ATOM 848 OE2 GLU A 56 14.257 2.467 -7.101 1.00 1.84 O ATOM 849 OXT GLU A 56 13.263 -1.168 -5.575 1.00 1.10 O ATOM 0 H GLU A 56 10.875 -0.836 -3.718 1.00 0.13 H new ATOM 0 HA GLU A 56 10.669 0.645 -6.267 1.00 0.15 H new ATOM 0 HB2 GLU A 56 11.151 1.690 -3.981 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.692 0.855 -3.985 1.00 0.18 H new ATOM 0 HG2 GLU A 56 11.845 2.653 -6.301 1.00 0.22 H new ATOM 0 HG3 GLU A 56 12.662 3.298 -4.891 1.00 0.22 H new