USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=20 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= -0.847 USER MOD Set 1.2: A 51 THR OG1 : rot 53:sc= 0.611 USER MOD Set 2.1: A 8 ASN : amide:sc= -1.43! C(o=-2.7!,f=-12!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -166:sc= -1.28! (180deg=-0.102) USER MOD Single : A 2 THR OG1 : rot 33:sc= 0.395 USER MOD Single : A 3 TYR OH : rot 150:sc= -0.187 USER MOD Single : A 4 LYS NZ :NH3+ 148:sc= -0.113 (180deg=-0.173) USER MOD Single : A 10 LYS NZ :NH3+ 168:sc= -3.47! (180deg=-4.83!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.101 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 103:sc= 1.29 USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= 1.15 (180deg=0.988) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= -0.234 (180deg=-2.06) USER MOD Single : A 32 GLN : amide:sc= -0.395 X(o=-0.39,f=-0.16) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 37 ASN : amide:sc= -4.74! C(o=-4.7!,f=-5.9!) USER MOD Single : A 44 THR OG1 : rot -48:sc= -0.026 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0909 USER MOD Single : A 50 LYS NZ :NH3+ -113:sc= -0.793 (180deg=-2.85!) 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 -10.096 -3.038 6.407 1.00 0.23 N ATOM 21 CA THR A 2 -8.741 -2.473 6.681 1.00 0.19 C ATOM 22 C THR A 2 -7.733 -3.058 5.690 1.00 0.15 C ATOM 23 O THR A 2 -7.699 -4.249 5.454 1.00 0.20 O ATOM 24 CB THR A 2 -8.321 -2.834 8.108 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.406 -2.587 8.992 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.123 -1.977 8.526 1.00 0.23 C ATOM 0 HA THR A 2 -8.769 -1.389 6.571 1.00 0.19 H new ATOM 0 HB THR A 2 -8.043 -3.887 8.148 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.252 -2.763 8.529 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.827 -2.237 9.542 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.290 -2.160 7.847 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.398 -0.923 8.486 1.00 0.23 H new ATOM 34 N TYR A 3 -6.905 -2.221 5.122 1.00 0.10 N ATOM 35 CA TYR A 3 -5.871 -2.696 4.147 1.00 0.08 C ATOM 36 C TYR A 3 -4.487 -2.398 4.720 1.00 0.09 C ATOM 37 O TYR A 3 -4.308 -1.441 5.445 1.00 0.18 O ATOM 38 CB TYR A 3 -6.047 -1.959 2.820 1.00 0.08 C ATOM 39 CG TYR A 3 -7.349 -2.380 2.185 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.386 -3.486 1.329 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.522 -1.667 2.458 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.595 -3.878 0.745 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.732 -2.060 1.874 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.768 -3.166 1.016 1.00 0.15 C ATOM 45 OH TYR A 3 -10.960 -3.553 0.439 1.00 0.19 O ATOM 0 H TYR A 3 -6.899 -1.215 5.293 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.980 -3.767 3.977 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.041 -0.882 2.986 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.215 -2.183 2.153 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.481 -4.037 1.119 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.494 -0.814 3.119 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.623 -4.732 0.084 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.637 -1.510 2.085 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.702 -3.322 1.036 1.00 0.19 H new ATOM 55 N LYS A 4 -3.505 -3.211 4.408 1.00 0.10 N ATOM 56 CA LYS A 4 -2.124 -2.988 4.939 1.00 0.10 C ATOM 57 C LYS A 4 -1.173 -2.663 3.791 1.00 0.10 C ATOM 58 O LYS A 4 -1.283 -3.203 2.708 1.00 0.11 O ATOM 59 CB LYS A 4 -1.633 -4.254 5.640 1.00 0.12 C ATOM 60 CG LYS A 4 -0.195 -4.034 6.128 1.00 0.23 C ATOM 61 CD LYS A 4 0.211 -5.140 7.122 1.00 0.45 C ATOM 62 CE LYS A 4 -0.220 -4.754 8.544 1.00 1.22 C ATOM 63 NZ LYS A 4 0.701 -3.709 9.073 1.00 1.98 N ATOM 0 H LYS A 4 -3.603 -4.026 3.803 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.148 -2.157 5.644 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.283 -4.494 6.482 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.672 -5.102 4.956 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.488 -4.032 5.278 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.112 -3.058 6.606 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.252 -6.084 6.837 1.00 0.45 H new ATOM 0 HD3 LYS A 4 1.290 -5.292 7.089 1.00 0.45 H new ATOM 0 HE2 LYS A 4 -1.245 -4.382 8.537 1.00 1.22 H new ATOM 0 HE3 LYS A 4 -0.204 -5.631 9.192 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 0.179 -3.079 9.715 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.480 -4.163 9.591 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 1.088 -3.155 8.283 1.00 1.98 H new ATOM 77 N LEU A 5 -0.228 -1.789 4.033 1.00 0.11 N ATOM 78 CA LEU A 5 0.766 -1.412 2.984 1.00 0.11 C ATOM 79 C LEU A 5 2.166 -1.725 3.497 1.00 0.11 C ATOM 80 O LEU A 5 2.561 -1.290 4.560 1.00 0.12 O ATOM 81 CB LEU A 5 0.643 0.089 2.682 1.00 0.11 C ATOM 82 CG LEU A 5 1.814 0.571 1.811 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.878 -0.249 0.518 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.602 2.048 1.466 1.00 0.13 C ATOM 0 H LEU A 5 -0.102 -1.314 4.927 1.00 0.11 H new ATOM 0 HA LEU A 5 0.578 -1.975 2.070 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.300 0.285 2.172 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.623 0.651 3.615 1.00 0.11 H new ATOM 0 HG LEU A 5 2.749 0.445 2.358 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.711 0.099 -0.093 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.022 -1.302 0.761 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.947 -0.129 -0.035 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.428 2.399 0.848 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.666 2.163 0.920 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.561 2.634 2.384 1.00 0.13 H new ATOM 96 N ILE A 6 2.928 -2.462 2.735 1.00 0.11 N ATOM 97 CA ILE A 6 4.322 -2.799 3.143 1.00 0.13 C ATOM 98 C ILE A 6 5.266 -1.980 2.271 1.00 0.10 C ATOM 99 O ILE A 6 5.209 -2.038 1.060 1.00 0.10 O ATOM 100 CB ILE A 6 4.557 -4.294 2.915 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.578 -5.091 3.780 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.992 -4.659 3.297 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.624 -6.568 3.385 1.00 0.33 C ATOM 0 H ILE A 6 2.640 -2.849 1.836 1.00 0.11 H new ATOM 0 HA ILE A 6 4.493 -2.573 4.196 1.00 0.13 H new ATOM 0 HB ILE A 6 4.399 -4.531 1.863 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.834 -4.978 4.834 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.567 -4.702 3.654 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.153 -5.724 3.132 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.688 -4.088 2.683 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.159 -4.425 4.348 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.926 -7.132 4.003 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.347 -6.673 2.336 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.633 -6.953 3.534 1.00 0.33 H new ATOM 115 N LEU A 7 6.124 -1.198 2.874 1.00 0.11 N ATOM 116 CA LEU A 7 7.062 -0.351 2.080 1.00 0.12 C ATOM 117 C LEU A 7 8.446 -0.988 2.071 1.00 0.11 C ATOM 118 O LEU A 7 9.107 -1.068 3.088 1.00 0.14 O ATOM 119 CB LEU A 7 7.154 1.030 2.733 1.00 0.16 C ATOM 120 CG LEU A 7 5.814 1.768 2.604 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.854 3.026 3.476 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.552 2.161 1.137 1.00 0.25 C ATOM 0 H LEU A 7 6.215 -1.110 3.886 1.00 0.11 H new ATOM 0 HA LEU A 7 6.697 -0.262 1.057 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.420 0.926 3.785 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.945 1.612 2.260 1.00 0.16 H new ATOM 0 HG LEU A 7 5.010 1.110 2.933 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.906 3.558 3.391 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.020 2.743 4.516 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.665 3.674 3.143 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.598 2.683 1.065 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.351 2.815 0.787 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.522 1.263 0.520 1.00 0.25 H new ATOM 134 N ASN A 8 8.900 -1.422 0.923 1.00 0.10 N ATOM 135 CA ASN A 8 10.258 -2.035 0.815 1.00 0.11 C ATOM 136 C ASN A 8 11.110 -1.124 -0.062 1.00 0.12 C ATOM 137 O ASN A 8 11.444 -1.454 -1.183 1.00 0.14 O ATOM 138 CB ASN A 8 10.140 -3.413 0.162 1.00 0.12 C ATOM 139 CG ASN A 8 11.527 -4.046 0.049 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.378 -3.824 0.887 1.00 0.18 O ATOM 141 ND2 ASN A 8 11.791 -4.832 -0.959 1.00 0.17 N ATOM 0 H ASN A 8 8.381 -1.377 0.046 1.00 0.10 H new ATOM 0 HA ASN A 8 10.711 -2.148 1.800 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.484 -4.052 0.753 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.689 -3.321 -0.826 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.713 -5.261 -1.044 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.076 -5.018 -1.662 1.00 0.17 H new ATOM 148 N GLY A 9 11.477 0.019 0.447 1.00 0.14 N ATOM 149 CA GLY A 9 12.321 0.955 -0.341 1.00 0.18 C ATOM 150 C GLY A 9 13.779 0.507 -0.269 1.00 0.20 C ATOM 151 O GLY A 9 14.152 -0.298 0.561 1.00 0.24 O ATOM 0 H GLY A 9 11.226 0.345 1.380 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.987 0.978 -1.378 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.221 1.968 0.048 1.00 0.18 H new ATOM 155 N LYS A 10 14.612 1.043 -1.110 1.00 0.24 N ATOM 156 CA LYS A 10 16.049 0.668 -1.059 1.00 0.30 C ATOM 157 C LYS A 10 16.633 1.205 0.252 1.00 0.34 C ATOM 158 O LYS A 10 17.486 0.593 0.863 1.00 0.52 O ATOM 159 CB LYS A 10 16.782 1.268 -2.259 1.00 0.38 C ATOM 160 CG LYS A 10 16.300 0.565 -3.531 1.00 1.13 C ATOM 161 CD LYS A 10 17.016 1.144 -4.752 1.00 1.51 C ATOM 162 CE LYS A 10 16.523 0.430 -6.013 1.00 2.19 C ATOM 163 NZ LYS A 10 15.041 0.569 -6.116 1.00 2.71 N ATOM 0 H LYS A 10 14.362 1.722 -1.829 1.00 0.24 H new ATOM 0 HA LYS A 10 16.165 -0.415 -1.099 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.589 2.339 -2.323 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.859 1.145 -2.144 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.493 -0.505 -3.460 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.222 0.689 -3.639 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.823 2.214 -4.827 1.00 1.51 H new ATOM 0 HD3 LYS A 10 18.094 1.021 -4.648 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.001 0.856 -6.895 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.799 -0.624 -5.978 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.729 0.267 -7.061 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.586 -0.026 -5.395 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.774 1.563 -5.964 1.00 2.71 H new ATOM 177 N THR A 11 16.164 2.353 0.678 1.00 0.41 N ATOM 178 CA THR A 11 16.666 2.968 1.952 1.00 0.53 C ATOM 179 C THR A 11 15.492 3.223 2.905 1.00 0.44 C ATOM 180 O THR A 11 15.669 3.317 4.103 1.00 0.49 O ATOM 181 CB THR A 11 17.353 4.299 1.637 1.00 0.71 C ATOM 182 OG1 THR A 11 17.299 5.139 2.781 1.00 0.78 O ATOM 183 CG2 THR A 11 16.638 4.982 0.470 1.00 0.92 C ATOM 0 H THR A 11 15.449 2.896 0.195 1.00 0.41 H new ATOM 0 HA THR A 11 17.374 2.287 2.423 1.00 0.53 H new ATOM 0 HB THR A 11 18.393 4.116 1.366 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.740 5.991 2.582 1.00 0.78 H new ATOM 0 HG21 THR A 11 17.129 5.930 0.247 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.677 4.338 -0.408 1.00 0.92 H new ATOM 0 HG23 THR A 11 15.598 5.166 0.738 1.00 0.92 H new ATOM 191 N LEU A 12 14.295 3.325 2.384 1.00 0.33 N ATOM 192 CA LEU A 12 13.101 3.565 3.260 1.00 0.30 C ATOM 193 C LEU A 12 12.365 2.245 3.485 1.00 0.30 C ATOM 194 O LEU A 12 11.902 1.622 2.548 1.00 0.60 O ATOM 195 CB LEU A 12 12.162 4.574 2.583 1.00 0.35 C ATOM 196 CG LEU A 12 10.843 4.696 3.366 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.130 5.040 4.835 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.995 5.808 2.742 1.00 0.55 C ATOM 0 H LEU A 12 14.090 3.253 1.387 1.00 0.33 H new ATOM 0 HA LEU A 12 13.426 3.966 4.220 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.648 5.548 2.524 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.956 4.258 1.560 1.00 0.35 H new ATOM 0 HG LEU A 12 10.309 3.747 3.322 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.189 5.124 5.379 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.738 4.253 5.281 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.666 5.988 4.889 1.00 0.53 H new ATOM 0 HD21 LEU A 12 9.058 5.902 3.290 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.539 6.751 2.790 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.783 5.564 1.701 1.00 0.55 H new ATOM 210 N LYS A 13 12.241 1.814 4.717 1.00 0.20 N ATOM 211 CA LYS A 13 11.521 0.534 5.008 1.00 0.18 C ATOM 212 C LYS A 13 10.542 0.746 6.163 1.00 0.21 C ATOM 213 O LYS A 13 10.877 1.298 7.191 1.00 0.29 O ATOM 214 CB LYS A 13 12.530 -0.551 5.383 1.00 0.20 C ATOM 215 CG LYS A 13 13.334 -0.940 4.141 1.00 0.28 C ATOM 216 CD LYS A 13 14.347 -2.026 4.502 1.00 0.81 C ATOM 217 CE LYS A 13 15.146 -2.411 3.255 1.00 1.32 C ATOM 218 NZ LYS A 13 14.296 -3.242 2.358 1.00 2.02 N ATOM 0 H LYS A 13 12.609 2.296 5.537 1.00 0.20 H new ATOM 0 HA LYS A 13 10.970 0.222 4.121 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.198 -0.189 6.165 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.013 -1.423 5.784 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.664 -1.299 3.360 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.850 -0.067 3.741 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.019 -1.667 5.281 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.833 -2.900 4.902 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.478 -1.514 2.731 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.041 -2.963 3.540 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 14.893 -3.698 1.639 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.810 -3.971 2.918 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 13.591 -2.638 1.890 1.00 2.02 H new ATOM 232 N GLY A 14 9.335 0.306 5.986 1.00 0.19 N ATOM 233 CA GLY A 14 8.331 0.480 7.070 1.00 0.24 C ATOM 234 C GLY A 14 6.994 -0.129 6.660 1.00 0.20 C ATOM 235 O GLY A 14 6.843 -0.664 5.579 1.00 0.19 O ATOM 0 H GLY A 14 8.998 -0.164 5.146 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.688 0.006 7.984 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.203 1.540 7.289 1.00 0.24 H new ATOM 239 N GLU A 15 6.019 -0.045 7.524 1.00 0.19 N ATOM 240 CA GLU A 15 4.674 -0.607 7.216 1.00 0.18 C ATOM 241 C GLU A 15 3.609 0.331 7.782 1.00 0.18 C ATOM 242 O GLU A 15 3.834 1.027 8.751 1.00 0.24 O ATOM 243 CB GLU A 15 4.530 -1.985 7.869 1.00 0.23 C ATOM 244 CG GLU A 15 5.605 -2.932 7.331 1.00 0.43 C ATOM 245 CD GLU A 15 5.453 -4.303 7.989 1.00 0.86 C ATOM 246 OE1 GLU A 15 4.683 -4.404 8.931 1.00 1.68 O ATOM 247 OE2 GLU A 15 6.108 -5.230 7.543 1.00 1.51 O ATOM 0 H GLU A 15 6.099 0.395 8.441 1.00 0.19 H new ATOM 0 HA GLU A 15 4.554 -0.705 6.137 1.00 0.18 H new ATOM 0 HB2 GLU A 15 4.621 -1.895 8.951 1.00 0.23 H new ATOM 0 HB3 GLU A 15 3.540 -2.392 7.665 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.515 -3.024 6.249 1.00 0.43 H new ATOM 0 HG3 GLU A 15 6.596 -2.527 7.535 1.00 0.43 H new ATOM 254 N THR A 16 2.450 0.357 7.186 1.00 0.16 N ATOM 255 CA THR A 16 1.366 1.249 7.685 1.00 0.17 C ATOM 256 C THR A 16 0.014 0.634 7.336 1.00 0.16 C ATOM 257 O THR A 16 -0.069 -0.301 6.564 1.00 0.25 O ATOM 258 CB THR A 16 1.496 2.630 7.034 1.00 0.18 C ATOM 259 OG1 THR A 16 0.498 3.495 7.559 1.00 0.34 O ATOM 260 CG2 THR A 16 1.324 2.507 5.520 1.00 0.30 C ATOM 0 H THR A 16 2.205 -0.204 6.370 1.00 0.16 H new ATOM 0 HA THR A 16 1.447 1.359 8.766 1.00 0.17 H new ATOM 0 HB THR A 16 2.483 3.039 7.249 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.581 4.379 7.145 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.417 3.492 5.062 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.092 1.846 5.119 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.339 2.095 5.298 1.00 0.30 H new ATOM 268 N THR A 17 -1.049 1.143 7.904 1.00 0.15 N ATOM 269 CA THR A 17 -2.404 0.585 7.618 1.00 0.14 C ATOM 270 C THR A 17 -3.408 1.729 7.493 1.00 0.15 C ATOM 271 O THR A 17 -3.175 2.830 7.951 1.00 0.21 O ATOM 272 CB THR A 17 -2.828 -0.335 8.765 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.094 0.448 9.919 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.704 -1.326 9.068 1.00 0.20 C ATOM 0 H THR A 17 -1.036 1.926 8.558 1.00 0.15 H new ATOM 0 HA THR A 17 -2.375 0.020 6.687 1.00 0.14 H new ATOM 0 HB THR A 17 -3.726 -0.884 8.480 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.368 -0.138 10.656 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.007 -1.981 9.885 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.498 -1.924 8.181 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.805 -0.780 9.355 1.00 0.20 H new ATOM 282 N THR A 18 -4.527 1.471 6.880 1.00 0.13 N ATOM 283 CA THR A 18 -5.558 2.534 6.726 1.00 0.16 C ATOM 284 C THR A 18 -6.924 1.870 6.553 1.00 0.14 C ATOM 285 O THR A 18 -7.017 0.708 6.209 1.00 0.12 O ATOM 286 CB THR A 18 -5.230 3.397 5.495 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.004 4.586 5.540 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.548 2.633 4.199 1.00 0.18 C ATOM 0 H THR A 18 -4.774 0.567 6.477 1.00 0.13 H new ATOM 0 HA THR A 18 -5.571 3.174 7.608 1.00 0.16 H new ATOM 0 HB THR A 18 -4.167 3.639 5.507 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.798 5.140 4.759 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.310 3.259 3.339 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.953 1.721 4.159 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.607 2.377 4.178 1.00 0.18 H new ATOM 296 N GLU A 19 -7.987 2.599 6.777 1.00 0.17 N ATOM 297 CA GLU A 19 -9.354 2.018 6.616 1.00 0.19 C ATOM 298 C GLU A 19 -9.943 2.524 5.303 1.00 0.20 C ATOM 299 O GLU A 19 -9.847 3.691 4.979 1.00 0.28 O ATOM 300 CB GLU A 19 -10.244 2.459 7.782 1.00 0.27 C ATOM 301 CG GLU A 19 -11.625 1.809 7.646 1.00 1.13 C ATOM 302 CD GLU A 19 -12.513 2.240 8.813 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.992 2.840 9.739 1.00 2.22 O ATOM 304 OE2 GLU A 19 -13.700 1.960 8.763 1.00 2.16 O ATOM 0 H GLU A 19 -7.967 3.577 7.066 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.298 0.929 6.607 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.788 2.173 8.730 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.341 3.545 7.789 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.083 2.100 6.701 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -11.527 0.723 7.632 1.00 1.13 H new ATOM 311 N ALA A 20 -10.541 1.658 4.533 1.00 0.20 N ATOM 312 CA ALA A 20 -11.121 2.093 3.231 1.00 0.24 C ATOM 313 C ALA A 20 -12.358 1.251 2.915 1.00 0.28 C ATOM 314 O ALA A 20 -12.419 0.077 3.222 1.00 0.39 O ATOM 315 CB ALA A 20 -10.075 1.897 2.133 1.00 0.25 C ATOM 0 H ALA A 20 -10.653 0.667 4.749 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.407 3.143 3.286 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.489 2.212 1.175 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.192 2.494 2.361 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.797 0.844 2.079 1.00 0.25 H new ATOM 321 N VAL A 21 -13.349 1.848 2.311 1.00 0.27 N ATOM 322 CA VAL A 21 -14.589 1.092 1.985 1.00 0.33 C ATOM 323 C VAL A 21 -14.251 -0.072 1.054 1.00 0.29 C ATOM 324 O VAL A 21 -14.902 -1.097 1.064 1.00 0.38 O ATOM 325 CB VAL A 21 -15.591 2.024 1.303 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.826 3.252 2.183 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.038 2.467 -0.053 1.00 0.55 C ATOM 0 H VAL A 21 -13.352 2.828 2.029 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.027 0.701 2.903 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.533 1.496 1.155 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.540 3.917 1.697 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.222 2.937 3.149 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.883 3.779 2.332 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.753 3.131 -0.538 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.095 2.994 0.093 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.871 1.592 -0.681 1.00 0.55 H new ATOM 337 N ASP A 22 -13.241 0.078 0.242 1.00 0.23 N ATOM 338 CA ASP A 22 -12.875 -1.025 -0.690 1.00 0.24 C ATOM 339 C ASP A 22 -11.418 -0.866 -1.125 1.00 0.20 C ATOM 340 O ASP A 22 -10.779 0.129 -0.849 1.00 0.26 O ATOM 341 CB ASP A 22 -13.784 -0.976 -1.920 1.00 0.27 C ATOM 342 CG ASP A 22 -13.560 0.337 -2.670 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.867 1.189 -2.140 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.091 0.470 -3.760 1.00 0.98 O ATOM 0 H ASP A 22 -12.656 0.912 0.184 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.999 -1.983 -0.184 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.573 -1.821 -2.575 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.828 -1.060 -1.617 1.00 0.27 H new ATOM 349 N ALA A 23 -10.889 -1.848 -1.799 1.00 0.19 N ATOM 350 CA ALA A 23 -9.474 -1.769 -2.248 1.00 0.18 C ATOM 351 C ALA A 23 -9.323 -0.662 -3.292 1.00 0.19 C ATOM 352 O ALA A 23 -8.316 0.017 -3.344 1.00 0.26 O ATOM 353 CB ALA A 23 -9.062 -3.109 -2.861 1.00 0.23 C ATOM 0 H ALA A 23 -11.378 -2.704 -2.059 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.836 -1.545 -1.393 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.025 -3.054 -3.191 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.164 -3.897 -2.115 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.703 -3.331 -3.714 1.00 0.23 H new ATOM 359 N ALA A 24 -10.308 -0.470 -4.133 1.00 0.22 N ATOM 360 CA ALA A 24 -10.212 0.592 -5.175 1.00 0.24 C ATOM 361 C ALA A 24 -9.907 1.939 -4.519 1.00 0.22 C ATOM 362 O ALA A 24 -9.118 2.712 -5.025 1.00 0.27 O ATOM 363 CB ALA A 24 -11.536 0.679 -5.936 1.00 0.29 C ATOM 0 H ALA A 24 -11.176 -1.006 -4.141 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.408 0.344 -5.868 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.467 1.455 -6.698 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.746 -0.279 -6.412 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.340 0.923 -5.241 1.00 0.29 H new ATOM 369 N THR A 25 -10.500 2.234 -3.386 1.00 0.20 N ATOM 370 CA THR A 25 -10.226 3.518 -2.684 1.00 0.21 C ATOM 371 C THR A 25 -8.808 3.503 -2.117 1.00 0.17 C ATOM 372 O THR A 25 -8.118 4.503 -2.106 1.00 0.23 O ATOM 373 CB THR A 25 -11.244 3.722 -1.564 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.551 3.777 -2.121 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.944 5.026 -0.824 1.00 0.36 C ATOM 0 H THR A 25 -11.171 1.627 -2.915 1.00 0.20 H new ATOM 0 HA THR A 25 -10.313 4.343 -3.391 1.00 0.21 H new ATOM 0 HB THR A 25 -11.182 2.891 -0.861 1.00 0.25 H new ATOM 0 HG1 THR A 25 -13.008 2.924 -1.968 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.673 5.167 -0.026 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.942 4.980 -0.397 1.00 0.36 H new ATOM 0 HG23 THR A 25 -11.003 5.862 -1.521 1.00 0.36 H new ATOM 383 N ALA A 26 -8.372 2.368 -1.638 1.00 0.12 N ATOM 384 CA ALA A 26 -7.004 2.274 -1.062 1.00 0.12 C ATOM 385 C ALA A 26 -5.996 2.670 -2.136 1.00 0.13 C ATOM 386 O ALA A 26 -4.983 3.283 -1.864 1.00 0.18 O ATOM 387 CB ALA A 26 -6.747 0.835 -0.612 1.00 0.12 C ATOM 0 H ALA A 26 -8.908 1.501 -1.622 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.906 2.939 -0.204 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.745 0.760 -0.189 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.482 0.553 0.142 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.830 0.166 -1.468 1.00 0.12 H new ATOM 393 N GLU A 27 -6.262 2.304 -3.344 1.00 0.13 N ATOM 394 CA GLU A 27 -5.304 2.643 -4.424 1.00 0.17 C ATOM 395 C GLU A 27 -5.040 4.151 -4.419 1.00 0.18 C ATOM 396 O GLU A 27 -3.913 4.594 -4.483 1.00 0.27 O ATOM 397 CB GLU A 27 -5.905 2.235 -5.771 1.00 0.21 C ATOM 398 CG GLU A 27 -5.940 0.709 -5.869 1.00 0.30 C ATOM 399 CD GLU A 27 -6.729 0.295 -7.112 1.00 0.31 C ATOM 400 OE1 GLU A 27 -7.195 1.176 -7.815 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.854 -0.898 -7.339 1.00 1.03 O ATOM 0 H GLU A 27 -7.093 1.789 -3.635 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.366 2.112 -4.263 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.912 2.640 -5.870 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.313 2.650 -6.587 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.925 0.314 -5.921 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.401 0.287 -4.976 1.00 0.30 H new ATOM 408 N LYS A 28 -6.066 4.948 -4.349 1.00 0.17 N ATOM 409 CA LYS A 28 -5.859 6.424 -4.352 1.00 0.21 C ATOM 410 C LYS A 28 -5.168 6.871 -3.058 1.00 0.19 C ATOM 411 O LYS A 28 -4.320 7.741 -3.065 1.00 0.23 O ATOM 412 CB LYS A 28 -7.216 7.125 -4.451 1.00 0.28 C ATOM 413 CG LYS A 28 -7.824 6.899 -5.842 1.00 1.25 C ATOM 414 CD LYS A 28 -8.179 5.410 -6.031 1.00 1.32 C ATOM 415 CE LYS A 28 -9.301 5.262 -7.060 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.325 3.858 -7.561 1.00 2.67 N ATOM 0 H LYS A 28 -7.038 4.644 -4.290 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.232 6.687 -5.204 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.889 6.742 -3.684 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.097 8.193 -4.266 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -8.718 7.512 -5.960 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.118 7.213 -6.611 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -7.299 4.857 -6.360 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -8.489 4.979 -5.079 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.260 5.516 -6.609 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.145 5.954 -7.888 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -10.215 3.687 -8.071 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -8.522 3.705 -8.205 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -9.254 3.201 -6.758 1.00 2.67 H new ATOM 430 N VAL A 29 -5.545 6.303 -1.944 1.00 0.18 N ATOM 431 CA VAL A 29 -4.936 6.719 -0.645 1.00 0.18 C ATOM 432 C VAL A 29 -3.473 6.264 -0.542 1.00 0.15 C ATOM 433 O VAL A 29 -2.594 7.054 -0.258 1.00 0.18 O ATOM 434 CB VAL A 29 -5.750 6.109 0.505 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.027 6.329 1.838 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.125 6.779 0.561 1.00 0.23 C ATOM 0 H VAL A 29 -6.249 5.568 -1.876 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.953 7.807 -0.585 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.863 5.039 0.333 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.613 5.892 2.646 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.047 5.854 1.803 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.906 7.398 2.014 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.706 6.349 1.376 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.002 7.849 0.728 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.647 6.617 -0.382 1.00 0.23 H new ATOM 446 N PHE A 30 -3.202 5.003 -0.740 1.00 0.10 N ATOM 447 CA PHE A 30 -1.792 4.523 -0.614 1.00 0.09 C ATOM 448 C PHE A 30 -0.898 5.153 -1.688 1.00 0.10 C ATOM 449 O PHE A 30 0.231 5.514 -1.422 1.00 0.15 O ATOM 450 CB PHE A 30 -1.725 2.990 -0.738 1.00 0.10 C ATOM 451 CG PHE A 30 -2.198 2.303 0.541 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.620 2.613 1.790 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.207 1.330 0.472 1.00 0.10 C ATOM 454 CE1 PHE A 30 -2.056 1.955 2.947 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.636 0.677 1.632 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.062 0.988 2.867 1.00 0.10 C ATOM 0 H PHE A 30 -3.888 4.288 -0.982 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.432 4.823 0.370 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.341 2.665 -1.576 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.702 2.686 -0.958 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.841 3.358 1.854 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.654 1.085 -0.480 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.614 2.195 3.903 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.414 -0.070 1.573 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.396 0.481 3.760 1.00 0.10 H new ATOM 466 N LYS A 31 -1.374 5.290 -2.893 1.00 0.10 N ATOM 467 CA LYS A 31 -0.508 5.898 -3.945 1.00 0.12 C ATOM 468 C LYS A 31 -0.150 7.332 -3.560 1.00 0.13 C ATOM 469 O LYS A 31 0.969 7.766 -3.742 1.00 0.16 O ATOM 470 CB LYS A 31 -1.224 5.881 -5.297 1.00 0.13 C ATOM 471 CG LYS A 31 -1.298 4.443 -5.820 1.00 0.21 C ATOM 472 CD LYS A 31 -2.014 4.433 -7.172 1.00 0.67 C ATOM 473 CE LYS A 31 -2.092 3.000 -7.706 1.00 1.32 C ATOM 474 NZ LYS A 31 -2.562 2.091 -6.623 1.00 2.07 N ATOM 0 H LYS A 31 -2.309 5.013 -3.194 1.00 0.10 H new ATOM 0 HA LYS A 31 0.408 5.313 -4.028 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -2.228 6.293 -5.194 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -0.692 6.511 -6.010 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.295 4.029 -5.924 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -1.831 3.812 -5.109 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -3.017 4.847 -7.066 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.481 5.067 -7.881 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -2.773 2.954 -8.555 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -1.114 2.680 -8.065 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.043 1.270 -7.043 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -1.747 1.766 -6.064 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -3.225 2.601 -6.005 1.00 2.07 H new ATOM 488 N GLN A 32 -1.077 8.073 -3.017 1.00 0.13 N ATOM 489 CA GLN A 32 -0.756 9.469 -2.618 1.00 0.16 C ATOM 490 C GLN A 32 0.207 9.433 -1.431 1.00 0.16 C ATOM 491 O GLN A 32 1.177 10.164 -1.380 1.00 0.19 O ATOM 492 CB GLN A 32 -2.043 10.195 -2.218 1.00 0.19 C ATOM 493 CG GLN A 32 -1.758 11.688 -2.046 1.00 0.28 C ATOM 494 CD GLN A 32 -1.597 12.338 -3.422 1.00 1.02 C ATOM 495 OE1 GLN A 32 -0.614 13.002 -3.682 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.529 12.171 -4.320 1.00 1.77 N ATOM 0 H GLN A 32 -2.035 7.774 -2.834 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.294 9.998 -3.451 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.808 10.046 -2.980 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.433 9.780 -1.289 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.572 12.164 -1.500 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -0.853 11.831 -1.456 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -3.354 11.613 -4.101 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -2.432 12.598 -5.241 1.00 1.77 H new ATOM 505 N TYR A 33 -0.053 8.580 -0.476 1.00 0.14 N ATOM 506 CA TYR A 33 0.846 8.481 0.707 1.00 0.15 C ATOM 507 C TYR A 33 2.253 8.101 0.251 1.00 0.16 C ATOM 508 O TYR A 33 3.229 8.714 0.636 1.00 0.19 O ATOM 509 CB TYR A 33 0.314 7.425 1.675 1.00 0.17 C ATOM 510 CG TYR A 33 1.232 7.333 2.871 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.017 8.159 3.980 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.304 6.432 2.865 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.871 8.081 5.087 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.159 6.356 3.972 1.00 0.25 C ATOM 515 CZ TYR A 33 2.942 7.180 5.082 1.00 0.26 C ATOM 516 OH TYR A 33 3.785 7.106 6.172 1.00 0.30 O ATOM 0 H TYR A 33 -0.852 7.946 -0.466 1.00 0.14 H new ATOM 0 HA TYR A 33 0.880 9.445 1.214 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.695 7.685 1.996 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.250 6.458 1.176 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.192 8.857 3.982 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.471 5.797 2.008 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.703 8.716 5.944 1.00 0.24 H new ATOM 0 HE2 TYR A 33 3.986 5.661 3.969 1.00 0.25 H new ATOM 0 HH TYR A 33 4.475 6.430 6.007 1.00 0.30 H new ATOM 526 N ALA A 34 2.364 7.096 -0.573 1.00 0.15 N ATOM 527 CA ALA A 34 3.708 6.681 -1.059 1.00 0.18 C ATOM 528 C ALA A 34 4.326 7.825 -1.862 1.00 0.20 C ATOM 529 O ALA A 34 5.491 8.139 -1.720 1.00 0.25 O ATOM 530 CB ALA A 34 3.567 5.443 -1.945 1.00 0.20 C ATOM 0 H ALA A 34 1.583 6.545 -0.930 1.00 0.15 H new ATOM 0 HA ALA A 34 4.351 6.444 -0.212 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.550 5.137 -2.302 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.122 4.632 -1.369 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.928 5.676 -2.797 1.00 0.20 H new ATOM 536 N ASN A 35 3.551 8.455 -2.702 1.00 0.20 N ATOM 537 CA ASN A 35 4.093 9.581 -3.509 1.00 0.25 C ATOM 538 C ASN A 35 4.591 10.668 -2.558 1.00 0.26 C ATOM 539 O ASN A 35 5.643 11.244 -2.750 1.00 0.33 O ATOM 540 CB ASN A 35 2.989 10.147 -4.405 1.00 0.29 C ATOM 541 CG ASN A 35 3.565 11.263 -5.280 1.00 0.48 C ATOM 542 OD1 ASN A 35 4.552 11.068 -5.960 1.00 1.11 O ATOM 543 ND2 ASN A 35 2.985 12.431 -5.293 1.00 1.23 N ATOM 0 H ASN A 35 2.567 8.238 -2.863 1.00 0.20 H new ATOM 0 HA ASN A 35 4.914 9.231 -4.135 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.573 9.357 -5.031 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.173 10.533 -3.795 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.360 13.180 -5.874 1.00 1.23 H new ATOM 0 HD22 ASN A 35 2.156 12.595 -4.722 1.00 1.23 H new ATOM 550 N ASP A 36 3.840 10.948 -1.528 1.00 0.26 N ATOM 551 CA ASP A 36 4.261 11.991 -0.554 1.00 0.30 C ATOM 552 C ASP A 36 5.553 11.549 0.132 1.00 0.32 C ATOM 553 O ASP A 36 6.294 12.352 0.662 1.00 0.45 O ATOM 554 CB ASP A 36 3.168 12.175 0.501 1.00 0.38 C ATOM 555 CG ASP A 36 1.947 12.843 -0.135 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.107 13.452 -1.178 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.874 12.731 0.434 1.00 1.29 O ATOM 0 H ASP A 36 2.949 10.496 -1.320 1.00 0.26 H new ATOM 0 HA ASP A 36 4.425 12.933 -1.078 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.889 11.209 0.922 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.542 12.785 1.323 1.00 0.38 H new ATOM 562 N ASN A 37 5.823 10.269 0.139 1.00 0.33 N ATOM 563 CA ASN A 37 7.058 9.757 0.803 1.00 0.40 C ATOM 564 C ASN A 37 8.171 9.576 -0.231 1.00 0.42 C ATOM 565 O ASN A 37 9.232 9.067 0.073 1.00 0.59 O ATOM 566 CB ASN A 37 6.753 8.408 1.458 1.00 0.43 C ATOM 567 CG ASN A 37 5.679 8.594 2.530 1.00 0.48 C ATOM 568 OD1 ASN A 37 4.660 7.934 2.507 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.864 9.475 3.475 1.00 0.59 N ATOM 0 H ASN A 37 5.237 9.553 -0.290 1.00 0.33 H new ATOM 0 HA ASN A 37 7.384 10.473 1.558 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.413 7.695 0.707 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.658 7.994 1.903 1.00 0.43 H new ATOM 0 HD21 ASN A 37 5.153 9.609 4.194 1.00 0.59 H new ATOM 0 HD22 ASN A 37 6.720 10.030 3.495 1.00 0.59 H new ATOM 576 N GLY A 38 7.955 10.002 -1.446 1.00 0.32 N ATOM 577 CA GLY A 38 9.021 9.864 -2.479 1.00 0.38 C ATOM 578 C GLY A 38 9.251 8.387 -2.807 1.00 0.39 C ATOM 579 O GLY A 38 10.348 7.990 -3.146 1.00 0.72 O ATOM 0 H GLY A 38 7.090 10.438 -1.767 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.735 10.404 -3.382 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.947 10.313 -2.119 1.00 0.38 H new ATOM 583 N VAL A 39 8.231 7.569 -2.710 1.00 0.24 N ATOM 584 CA VAL A 39 8.388 6.111 -3.016 1.00 0.22 C ATOM 585 C VAL A 39 7.692 5.786 -4.338 1.00 0.25 C ATOM 586 O VAL A 39 6.527 6.080 -4.528 1.00 0.40 O ATOM 587 CB VAL A 39 7.749 5.288 -1.895 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.796 3.802 -2.259 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.523 5.512 -0.595 1.00 0.32 C ATOM 0 H VAL A 39 7.291 7.850 -2.431 1.00 0.24 H new ATOM 0 HA VAL A 39 9.448 5.869 -3.094 1.00 0.22 H new ATOM 0 HB VAL A 39 6.713 5.599 -1.764 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.341 3.217 -1.460 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.248 3.637 -3.187 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.833 3.492 -2.390 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.069 4.926 0.204 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.559 5.200 -0.730 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.494 6.569 -0.332 1.00 0.32 H new ATOM 599 N ASP A 40 8.396 5.170 -5.253 1.00 0.27 N ATOM 600 CA ASP A 40 7.790 4.804 -6.567 1.00 0.29 C ATOM 601 C ASP A 40 8.353 3.449 -6.996 1.00 0.26 C ATOM 602 O ASP A 40 9.481 3.114 -6.693 1.00 0.36 O ATOM 603 CB ASP A 40 8.145 5.863 -7.613 1.00 0.39 C ATOM 604 CG ASP A 40 7.275 5.665 -8.855 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.426 4.643 -9.504 1.00 1.21 O ATOM 606 OD2 ASP A 40 6.471 6.538 -9.137 1.00 1.33 O ATOM 0 H ASP A 40 9.374 4.903 -5.144 1.00 0.27 H new ATOM 0 HA ASP A 40 6.705 4.749 -6.477 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.990 6.861 -7.203 1.00 0.39 H new ATOM 0 HB3 ASP A 40 9.199 5.788 -7.879 1.00 0.39 H new ATOM 611 N GLY A 41 7.588 2.670 -7.703 1.00 0.20 N ATOM 612 CA GLY A 41 8.110 1.347 -8.146 1.00 0.22 C ATOM 613 C GLY A 41 6.982 0.509 -8.739 1.00 0.18 C ATOM 614 O GLY A 41 6.022 1.026 -9.274 1.00 0.26 O ATOM 0 H GLY A 41 6.634 2.886 -7.992 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.897 1.488 -8.887 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.557 0.823 -7.302 1.00 0.22 H new ATOM 618 N GLU A 42 7.084 -0.789 -8.627 1.00 0.13 N ATOM 619 CA GLU A 42 6.014 -1.676 -9.157 1.00 0.15 C ATOM 620 C GLU A 42 4.983 -1.883 -8.051 1.00 0.14 C ATOM 621 O GLU A 42 5.320 -2.217 -6.933 1.00 0.18 O ATOM 622 CB GLU A 42 6.612 -3.026 -9.561 1.00 0.21 C ATOM 623 CG GLU A 42 7.516 -2.847 -10.786 1.00 0.31 C ATOM 624 CD GLU A 42 8.845 -2.215 -10.361 1.00 1.28 C ATOM 625 OE1 GLU A 42 9.083 -2.123 -9.168 1.00 2.07 O ATOM 626 OE2 GLU A 42 9.602 -1.834 -11.238 1.00 1.98 O ATOM 0 H GLU A 42 7.868 -1.273 -8.188 1.00 0.13 H new ATOM 0 HA GLU A 42 5.548 -1.224 -10.033 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.185 -3.443 -8.733 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.815 -3.735 -9.786 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.697 -3.812 -11.260 1.00 0.31 H new ATOM 0 HG3 GLU A 42 7.022 -2.216 -11.525 1.00 0.31 H new ATOM 633 N TRP A 43 3.731 -1.675 -8.350 1.00 0.13 N ATOM 634 CA TRP A 43 2.667 -1.844 -7.315 1.00 0.11 C ATOM 635 C TRP A 43 1.976 -3.193 -7.490 1.00 0.11 C ATOM 636 O TRP A 43 1.676 -3.614 -8.589 1.00 0.13 O ATOM 637 CB TRP A 43 1.639 -0.719 -7.465 1.00 0.12 C ATOM 638 CG TRP A 43 2.203 0.546 -6.903 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.140 1.316 -7.501 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.881 1.195 -5.643 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.416 2.396 -6.682 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.664 2.366 -5.525 1.00 0.12 C ATOM 643 CE3 TRP A 43 0.995 0.882 -4.599 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.569 3.199 -4.411 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.896 1.716 -3.476 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.682 2.873 -3.381 1.00 0.12 C ATOM 0 H TRP A 43 3.395 -1.394 -9.271 1.00 0.13 H new ATOM 0 HA TRP A 43 3.118 -1.804 -6.324 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.385 -0.581 -8.516 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.717 -0.982 -6.946 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.597 1.120 -8.460 1.00 0.13 H new ATOM 0 HE1 TRP A 43 4.093 3.126 -6.906 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.386 -0.007 -4.662 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.176 4.090 -4.344 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.210 1.466 -2.680 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.602 3.511 -2.513 1.00 0.12 H new ATOM 657 N THR A 44 1.709 -3.863 -6.402 1.00 0.10 N ATOM 658 CA THR A 44 1.017 -5.183 -6.467 1.00 0.10 C ATOM 659 C THR A 44 -0.048 -5.215 -5.375 1.00 0.11 C ATOM 660 O THR A 44 0.093 -4.585 -4.346 1.00 0.22 O ATOM 661 CB THR A 44 2.026 -6.310 -6.225 1.00 0.12 C ATOM 662 OG1 THR A 44 2.614 -6.149 -4.941 1.00 0.22 O ATOM 663 CG2 THR A 44 3.115 -6.269 -7.297 1.00 0.22 C ATOM 0 H THR A 44 1.943 -3.549 -5.460 1.00 0.10 H new ATOM 0 HA THR A 44 0.563 -5.320 -7.448 1.00 0.10 H new ATOM 0 HB THR A 44 1.513 -7.271 -6.273 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.900 -5.219 -4.827 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.830 -7.073 -7.120 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.662 -6.396 -8.280 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.630 -5.309 -7.256 1.00 0.22 H new ATOM 671 N TYR A 45 -1.118 -5.935 -5.593 1.00 0.09 N ATOM 672 CA TYR A 45 -2.208 -6.002 -4.571 1.00 0.09 C ATOM 673 C TYR A 45 -2.649 -7.452 -4.383 1.00 0.10 C ATOM 674 O TYR A 45 -2.848 -8.184 -5.332 1.00 0.10 O ATOM 675 CB TYR A 45 -3.398 -5.154 -5.040 1.00 0.10 C ATOM 676 CG TYR A 45 -4.585 -5.405 -4.135 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.602 -4.870 -2.841 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.656 -6.185 -4.583 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.692 -5.113 -1.998 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.745 -6.431 -3.740 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.764 -5.894 -2.448 1.00 0.11 C ATOM 682 OH TYR A 45 -7.836 -6.140 -1.617 1.00 0.12 O ATOM 0 H TYR A 45 -1.285 -6.482 -6.438 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.840 -5.616 -3.621 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.133 -4.097 -5.025 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.653 -5.404 -6.070 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.774 -4.270 -2.494 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.642 -6.598 -5.581 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.707 -4.699 -1.001 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.571 -7.035 -4.086 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.492 -6.697 -2.086 1.00 0.12 H new ATOM 692 N ASP A 46 -2.818 -7.856 -3.152 1.00 0.10 N ATOM 693 CA ASP A 46 -3.265 -9.250 -2.853 1.00 0.12 C ATOM 694 C ASP A 46 -4.686 -9.185 -2.286 1.00 0.13 C ATOM 695 O ASP A 46 -4.901 -8.741 -1.175 1.00 0.19 O ATOM 696 CB ASP A 46 -2.323 -9.863 -1.815 1.00 0.13 C ATOM 697 CG ASP A 46 -2.762 -11.293 -1.496 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.888 -11.633 -1.817 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.963 -12.024 -0.934 1.00 0.21 O ATOM 0 H ASP A 46 -2.664 -7.272 -2.330 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.251 -9.861 -3.755 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.301 -9.863 -2.193 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.327 -9.261 -0.907 1.00 0.13 H new ATOM 704 N ASP A 47 -5.656 -9.615 -3.044 1.00 0.17 N ATOM 705 CA ASP A 47 -7.068 -9.573 -2.565 1.00 0.20 C ATOM 706 C ASP A 47 -7.263 -10.556 -1.408 1.00 0.22 C ATOM 707 O ASP A 47 -8.079 -10.345 -0.534 1.00 0.31 O ATOM 708 CB ASP A 47 -8.001 -9.948 -3.717 1.00 0.26 C ATOM 709 CG ASP A 47 -9.441 -9.585 -3.346 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.926 -10.109 -2.356 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.033 -8.791 -4.057 1.00 1.16 O ATOM 0 H ASP A 47 -5.531 -9.997 -3.982 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.298 -8.567 -2.215 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.705 -9.423 -4.625 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.926 -11.015 -3.927 1.00 0.26 H new ATOM 716 N ALA A 48 -6.529 -11.633 -1.401 1.00 0.21 N ATOM 717 CA ALA A 48 -6.681 -12.634 -0.307 1.00 0.23 C ATOM 718 C ALA A 48 -6.261 -12.020 1.030 1.00 0.22 C ATOM 719 O ALA A 48 -6.876 -12.257 2.051 1.00 0.30 O ATOM 720 CB ALA A 48 -5.801 -13.850 -0.606 1.00 0.29 C ATOM 0 H ALA A 48 -5.829 -11.864 -2.106 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.726 -12.940 -0.246 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.910 -14.584 0.193 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.106 -14.296 -1.553 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.759 -13.538 -0.671 1.00 0.29 H new ATOM 726 N THR A 49 -5.209 -11.243 1.031 1.00 0.19 N ATOM 727 CA THR A 49 -4.726 -10.614 2.303 1.00 0.21 C ATOM 728 C THR A 49 -5.095 -9.129 2.338 1.00 0.18 C ATOM 729 O THR A 49 -4.785 -8.434 3.284 1.00 0.20 O ATOM 730 CB THR A 49 -3.203 -10.754 2.386 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.614 -10.217 1.211 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.830 -12.231 2.519 1.00 0.42 C ATOM 0 H THR A 49 -4.659 -11.014 0.203 1.00 0.19 H new ATOM 0 HA THR A 49 -5.198 -11.117 3.147 1.00 0.21 H new ATOM 0 HB THR A 49 -2.835 -10.210 3.256 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.639 -10.305 1.264 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.746 -12.329 2.578 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.281 -12.640 3.423 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.197 -12.779 1.651 1.00 0.42 H new ATOM 740 N LYS A 50 -5.745 -8.627 1.321 1.00 0.15 N ATOM 741 CA LYS A 50 -6.110 -7.178 1.325 1.00 0.14 C ATOM 742 C LYS A 50 -4.858 -6.371 1.666 1.00 0.13 C ATOM 743 O LYS A 50 -4.901 -5.428 2.431 1.00 0.16 O ATOM 744 CB LYS A 50 -7.181 -6.912 2.384 1.00 0.18 C ATOM 745 CG LYS A 50 -8.464 -7.659 2.019 1.00 0.29 C ATOM 746 CD LYS A 50 -9.541 -7.384 3.079 1.00 0.81 C ATOM 747 CE LYS A 50 -9.082 -7.889 4.460 1.00 1.46 C ATOM 748 NZ LYS A 50 -8.427 -6.772 5.199 1.00 2.16 N ATOM 0 H LYS A 50 -6.037 -9.150 0.496 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.499 -6.891 0.348 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.826 -7.235 3.363 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.379 -5.842 2.454 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.816 -7.340 1.038 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.268 -8.729 1.955 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.748 -6.315 3.127 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -10.472 -7.876 2.796 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -9.935 -8.264 5.025 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -8.387 -8.721 4.344 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -7.415 -6.980 5.317 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -8.538 -5.888 4.662 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -8.870 -6.667 6.134 1.00 2.16 H new ATOM 762 N THR A 51 -3.739 -6.770 1.123 1.00 0.11 N ATOM 763 CA THR A 51 -2.450 -6.075 1.427 1.00 0.11 C ATOM 764 C THR A 51 -1.833 -5.512 0.151 1.00 0.09 C ATOM 765 O THR A 51 -1.679 -6.198 -0.840 1.00 0.09 O ATOM 766 CB THR A 51 -1.478 -7.083 2.046 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.037 -7.605 3.242 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.152 -6.390 2.361 1.00 0.23 C ATOM 0 H THR A 51 -3.660 -7.554 0.476 1.00 0.11 H new ATOM 0 HA THR A 51 -2.643 -5.255 2.118 1.00 0.11 H new ATOM 0 HB THR A 51 -1.302 -7.896 1.342 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.934 -7.955 3.059 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.539 -7.109 2.802 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.277 -5.991 1.442 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.325 -5.575 3.064 1.00 0.23 H new ATOM 776 N PHE A 52 -1.443 -4.267 0.190 1.00 0.07 N ATOM 777 CA PHE A 52 -0.790 -3.633 -0.989 1.00 0.07 C ATOM 778 C PHE A 52 0.716 -3.674 -0.742 1.00 0.07 C ATOM 779 O PHE A 52 1.163 -3.411 0.354 1.00 0.09 O ATOM 780 CB PHE A 52 -1.223 -2.165 -1.091 1.00 0.07 C ATOM 781 CG PHE A 52 -2.607 -2.051 -1.682 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.763 -1.931 -3.067 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.731 -2.042 -0.847 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.043 -1.801 -3.619 1.00 0.09 C ATOM 785 CE2 PHE A 52 -5.011 -1.917 -1.399 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.168 -1.794 -2.785 1.00 0.09 C ATOM 0 H PHE A 52 -1.551 -3.655 0.999 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.065 -4.155 -1.906 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.207 -1.707 -0.102 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.513 -1.614 -1.708 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.896 -1.939 -3.711 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.610 -2.131 0.222 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.163 -1.706 -4.688 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.878 -1.915 -0.755 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.156 -1.694 -3.210 1.00 0.09 H new ATOM 796 N THR A 53 1.509 -3.990 -1.730 1.00 0.07 N ATOM 797 CA THR A 53 2.989 -4.029 -1.527 1.00 0.08 C ATOM 798 C THR A 53 3.640 -3.219 -2.640 1.00 0.09 C ATOM 799 O THR A 53 3.344 -3.399 -3.804 1.00 0.13 O ATOM 800 CB THR A 53 3.474 -5.478 -1.594 1.00 0.10 C ATOM 801 OG1 THR A 53 2.741 -6.264 -0.664 1.00 0.14 O ATOM 802 CG2 THR A 53 4.963 -5.537 -1.250 1.00 0.12 C ATOM 0 H THR A 53 1.196 -4.224 -2.672 1.00 0.07 H new ATOM 0 HA THR A 53 3.252 -3.613 -0.554 1.00 0.08 H new ATOM 0 HB THR A 53 3.320 -5.866 -2.601 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.049 -7.193 -0.707 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.307 -6.570 -1.298 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.525 -4.934 -1.963 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.120 -5.149 -0.243 1.00 0.12 H new ATOM 810 N VAL A 54 4.532 -2.332 -2.287 1.00 0.09 N ATOM 811 CA VAL A 54 5.228 -1.499 -3.314 1.00 0.10 C ATOM 812 C VAL A 54 6.732 -1.748 -3.189 1.00 0.11 C ATOM 813 O VAL A 54 7.287 -1.676 -2.109 1.00 0.11 O ATOM 814 CB VAL A 54 4.890 -0.010 -3.078 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.767 0.585 -1.967 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.108 0.780 -4.372 1.00 0.12 C ATOM 0 H VAL A 54 4.811 -2.147 -1.324 1.00 0.09 H new ATOM 0 HA VAL A 54 4.902 -1.765 -4.320 1.00 0.10 H new ATOM 0 HB VAL A 54 3.846 0.058 -2.771 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.508 1.634 -1.822 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.600 0.038 -1.039 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.817 0.506 -2.250 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.869 1.830 -4.202 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.149 0.691 -4.682 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.461 0.382 -5.154 1.00 0.12 H new ATOM 826 N THR A 55 7.391 -2.049 -4.278 1.00 0.12 N ATOM 827 CA THR A 55 8.863 -2.317 -4.227 1.00 0.14 C ATOM 828 C THR A 55 9.590 -1.286 -5.085 1.00 0.14 C ATOM 829 O THR A 55 9.295 -1.115 -6.249 1.00 0.18 O ATOM 830 CB THR A 55 9.136 -3.716 -4.786 1.00 0.18 C ATOM 831 OG1 THR A 55 8.362 -4.669 -4.071 1.00 0.29 O ATOM 832 CG2 THR A 55 10.621 -4.047 -4.632 1.00 0.21 C ATOM 0 H THR A 55 6.973 -2.121 -5.205 1.00 0.12 H new ATOM 0 HA THR A 55 9.215 -2.254 -3.197 1.00 0.14 H new ATOM 0 HB THR A 55 8.866 -3.745 -5.842 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.534 -5.565 -4.429 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.815 -5.043 -5.030 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.215 -3.315 -5.179 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.893 -4.019 -3.577 1.00 0.21 H new ATOM 840 N GLU A 56 10.532 -0.587 -4.512 1.00 0.13 N ATOM 841 CA GLU A 56 11.274 0.450 -5.280 1.00 0.15 C ATOM 842 C GLU A 56 12.442 -0.200 -6.022 1.00 0.18 C ATOM 843 O GLU A 56 12.630 0.119 -7.185 1.00 1.12 O ATOM 844 CB GLU A 56 11.811 1.499 -4.304 1.00 0.18 C ATOM 845 CG GLU A 56 12.393 2.678 -5.084 1.00 0.22 C ATOM 846 CD GLU A 56 12.928 3.723 -4.105 1.00 1.20 C ATOM 847 OE1 GLU A 56 13.012 3.414 -2.928 1.00 1.95 O ATOM 848 OE2 GLU A 56 13.256 4.811 -4.550 1.00 1.84 O ATOM 849 OXT GLU A 56 13.129 -1.006 -5.416 1.00 1.10 O ATOM 0 H GLU A 56 10.820 -0.691 -3.539 1.00 0.13 H new ATOM 0 HA GLU A 56 10.608 0.921 -6.002 1.00 0.15 H new ATOM 0 HB2 GLU A 56 11.011 1.843 -3.649 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.578 1.058 -3.667 1.00 0.18 H new ATOM 0 HG2 GLU A 56 13.194 2.335 -5.739 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.627 3.120 -5.721 1.00 0.22 H new