USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=19 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= -0.24 USER MOD Set 1.2: A 51 THR OG1 : rot 53:sc= 0.258 USER MOD Single : A 2 THR OG1 : rot 36:sc= 0.151 USER MOD Single : A 3 TYR OH : rot 150:sc= -0.303 USER MOD Single : A 4 LYS NZ :NH3+ -130:sc= -0.286 (180deg=-1.12) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -0.0287 (180deg=-0.382) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 169:sc= 0.154 (180deg=-0.154) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.129 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= -1.55 USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -0.656 (180deg=-1.29) 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) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -3.71! K(o=-3.7!,f=-0.86) USER MOD Single : A 37 ASN : amide:sc= -2.87! C(o=-2.9!,f=-2.5!) USER MOD Single : A 44 THR OG1 : rot -170:sc= -0.576 USER MOD Single : A 45 TYR OH : rot 180:sc=-0.00423 USER MOD Single : A 50 LYS NZ :NH3+ 152:sc= -0.201 (180deg=-1) 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 -9.909 -2.906 6.505 1.00 0.23 N ATOM 21 CA THR A 2 -8.517 -2.443 6.781 1.00 0.19 C ATOM 22 C THR A 2 -7.557 -2.983 5.717 1.00 0.15 C ATOM 23 O THR A 2 -7.516 -4.168 5.448 1.00 0.20 O ATOM 24 CB THR A 2 -8.082 -2.960 8.154 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.009 -2.525 9.138 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.689 -2.425 8.487 1.00 0.23 C ATOM 0 HA THR A 2 -8.494 -1.353 6.762 1.00 0.19 H new ATOM 0 HB THR A 2 -8.054 -4.050 8.139 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.912 -2.518 8.757 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.382 -2.795 9.465 1.00 0.23 H new ATOM 0 HG22 THR A 2 -5.979 -2.763 7.732 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.712 -1.335 8.502 1.00 0.23 H new ATOM 34 N TYR A 3 -6.767 -2.119 5.131 1.00 0.10 N ATOM 35 CA TYR A 3 -5.774 -2.554 4.098 1.00 0.08 C ATOM 36 C TYR A 3 -4.375 -2.314 4.663 1.00 0.09 C ATOM 37 O TYR A 3 -4.165 -1.390 5.424 1.00 0.18 O ATOM 38 CB TYR A 3 -5.969 -1.739 2.819 1.00 0.08 C ATOM 39 CG TYR A 3 -7.293 -2.109 2.199 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.364 -3.169 1.288 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.452 -1.402 2.542 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.593 -3.520 0.718 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.681 -1.754 1.972 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.751 -2.812 1.061 1.00 0.15 C ATOM 45 OH TYR A 3 -10.963 -3.157 0.498 1.00 0.19 O ATOM 0 H TYR A 3 -6.767 -1.118 5.326 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.909 -3.609 3.858 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.943 -0.673 3.044 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.157 -1.936 2.119 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.471 -3.716 1.025 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.398 -0.585 3.246 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.648 -4.337 0.014 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.575 -1.208 2.236 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.686 -2.950 1.126 1.00 0.19 H new ATOM 55 N LYS A 4 -3.418 -3.141 4.318 1.00 0.10 N ATOM 56 CA LYS A 4 -2.027 -2.980 4.849 1.00 0.10 C ATOM 57 C LYS A 4 -1.075 -2.672 3.696 1.00 0.10 C ATOM 58 O LYS A 4 -1.184 -3.232 2.624 1.00 0.11 O ATOM 59 CB LYS A 4 -1.600 -4.294 5.517 1.00 0.12 C ATOM 60 CG LYS A 4 -0.181 -4.159 6.099 1.00 0.23 C ATOM 61 CD LYS A 4 0.289 -5.506 6.672 1.00 0.45 C ATOM 62 CE LYS A 4 -0.294 -5.729 8.073 1.00 1.22 C ATOM 63 NZ LYS A 4 0.163 -4.639 8.982 1.00 1.98 N ATOM 0 H LYS A 4 -3.543 -3.930 3.684 1.00 0.10 H new ATOM 0 HA LYS A 4 -1.998 -2.164 5.571 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.303 -4.553 6.309 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.627 -5.105 4.790 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.508 -3.826 5.323 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.172 -3.400 6.881 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.019 -6.316 6.011 1.00 0.45 H new ATOM 0 HD3 LYS A 4 1.378 -5.528 6.717 1.00 0.45 H new ATOM 0 HE2 LYS A 4 -1.383 -5.746 8.027 1.00 1.22 H new ATOM 0 HE3 LYS A 4 0.023 -6.697 8.461 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 0.550 -5.053 9.854 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 0.900 -4.078 8.509 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -0.642 -4.024 9.218 1.00 1.98 H new ATOM 77 N LEU A 5 -0.127 -1.796 3.923 1.00 0.11 N ATOM 78 CA LEU A 5 0.870 -1.446 2.865 1.00 0.11 C ATOM 79 C LEU A 5 2.270 -1.771 3.383 1.00 0.11 C ATOM 80 O LEU A 5 2.662 -1.330 4.445 1.00 0.12 O ATOM 81 CB LEU A 5 0.776 0.055 2.546 1.00 0.11 C ATOM 82 CG LEU A 5 1.937 0.488 1.632 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.942 -0.358 0.352 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.754 1.961 1.262 1.00 0.13 C ATOM 0 H LEU A 5 -0.001 -1.303 4.807 1.00 0.11 H new ATOM 0 HA LEU A 5 0.667 -2.017 1.959 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.176 0.270 2.061 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.800 0.631 3.471 1.00 0.11 H new ATOM 0 HG LEU A 5 2.882 0.346 2.156 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.767 -0.044 -0.288 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.064 -1.410 0.611 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.999 -0.222 -0.178 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.572 2.278 0.614 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.806 2.090 0.739 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.754 2.566 2.168 1.00 0.13 H new ATOM 96 N ILE A 6 3.035 -2.515 2.629 1.00 0.11 N ATOM 97 CA ILE A 6 4.428 -2.849 3.054 1.00 0.13 C ATOM 98 C ILE A 6 5.372 -2.006 2.207 1.00 0.10 C ATOM 99 O ILE A 6 5.318 -2.036 0.993 1.00 0.10 O ATOM 100 CB ILE A 6 4.704 -4.334 2.805 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.711 -5.179 3.610 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.132 -4.672 3.239 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.816 -6.642 3.176 1.00 0.33 C ATOM 0 H ILE A 6 2.754 -2.909 1.731 1.00 0.11 H new ATOM 0 HA ILE A 6 4.568 -2.645 4.116 1.00 0.13 H new ATOM 0 HB ILE A 6 4.589 -4.550 1.743 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.921 -5.089 4.676 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.696 -4.814 3.453 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.326 -5.730 3.061 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.838 -4.072 2.665 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.250 -4.455 4.301 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.110 -7.243 3.749 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.585 -6.724 2.114 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.829 -7.003 3.356 1.00 0.33 H new ATOM 115 N LEU A 7 6.220 -1.228 2.829 1.00 0.11 N ATOM 116 CA LEU A 7 7.150 -0.350 2.057 1.00 0.12 C ATOM 117 C LEU A 7 8.561 -0.933 2.057 1.00 0.11 C ATOM 118 O LEU A 7 9.218 -0.994 3.076 1.00 0.14 O ATOM 119 CB LEU A 7 7.182 1.026 2.721 1.00 0.16 C ATOM 120 CG LEU A 7 5.810 1.701 2.579 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.776 2.957 3.456 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.544 2.079 1.107 1.00 0.25 C ATOM 0 H LEU A 7 6.309 -1.163 3.843 1.00 0.11 H new ATOM 0 HA LEU A 7 6.801 -0.275 1.027 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.442 0.926 3.775 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.952 1.645 2.260 1.00 0.16 H new ATOM 0 HG LEU A 7 5.034 1.007 2.900 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.804 3.442 3.360 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.941 2.679 4.497 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.558 3.646 3.136 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.567 2.556 1.025 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.315 2.769 0.763 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.561 1.180 0.492 1.00 0.25 H new ATOM 134 N ASN A 8 9.039 -1.331 0.905 1.00 0.10 N ATOM 135 CA ASN A 8 10.421 -1.882 0.790 1.00 0.11 C ATOM 136 C ASN A 8 11.194 -0.964 -0.153 1.00 0.12 C ATOM 137 O ASN A 8 11.558 -1.344 -1.249 1.00 0.14 O ATOM 138 CB ASN A 8 10.362 -3.291 0.197 1.00 0.12 C ATOM 139 CG ASN A 8 9.584 -4.211 1.139 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.579 -4.011 2.338 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.922 -5.219 0.642 1.00 0.17 N ATOM 0 H ASN A 8 8.521 -1.296 0.027 1.00 0.10 H new ATOM 0 HA ASN A 8 10.903 -1.934 1.766 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.882 -3.265 -0.781 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.371 -3.676 0.047 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.399 -5.840 1.260 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.927 -5.386 -0.364 1.00 0.17 H new ATOM 148 N GLY A 9 11.461 0.239 0.271 1.00 0.14 N ATOM 149 CA GLY A 9 12.225 1.180 -0.589 1.00 0.18 C ATOM 150 C GLY A 9 13.703 0.823 -0.509 1.00 0.20 C ATOM 151 O GLY A 9 14.104 0.009 0.296 1.00 0.24 O ATOM 0 H GLY A 9 11.182 0.611 1.179 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.876 1.118 -1.620 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.066 2.207 -0.260 1.00 0.18 H new ATOM 155 N LYS A 10 14.528 1.435 -1.305 1.00 0.24 N ATOM 156 CA LYS A 10 15.977 1.125 -1.217 1.00 0.30 C ATOM 157 C LYS A 10 16.481 1.611 0.144 1.00 0.34 C ATOM 158 O LYS A 10 17.340 1.007 0.756 1.00 0.52 O ATOM 159 CB LYS A 10 16.730 1.834 -2.345 1.00 0.38 C ATOM 160 CG LYS A 10 16.573 3.348 -2.196 1.00 1.13 C ATOM 161 CD LYS A 10 17.137 4.042 -3.438 1.00 1.51 C ATOM 162 CE LYS A 10 17.101 5.558 -3.237 1.00 2.19 C ATOM 163 NZ LYS A 10 15.687 6.004 -3.090 1.00 2.71 N ATOM 0 H LYS A 10 14.266 2.129 -2.005 1.00 0.24 H new ATOM 0 HA LYS A 10 16.145 0.053 -1.318 1.00 0.30 H new ATOM 0 HB2 LYS A 10 17.786 1.563 -2.317 1.00 0.38 H new ATOM 0 HB3 LYS A 10 16.344 1.512 -3.312 1.00 0.38 H new ATOM 0 HG2 LYS A 10 15.521 3.605 -2.068 1.00 1.13 H new ATOM 0 HG3 LYS A 10 17.096 3.693 -1.304 1.00 1.13 H new ATOM 0 HD2 LYS A 10 18.160 3.713 -3.618 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.554 3.767 -4.317 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.674 5.832 -2.351 1.00 2.19 H new ATOM 0 HE3 LYS A 10 17.566 6.060 -4.086 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 15.629 7.031 -3.241 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 15.095 5.517 -3.792 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 15.349 5.776 -2.133 1.00 2.71 H new ATOM 177 N THR A 11 15.944 2.715 0.611 1.00 0.41 N ATOM 178 CA THR A 11 16.372 3.283 1.931 1.00 0.53 C ATOM 179 C THR A 11 15.161 3.447 2.857 1.00 0.44 C ATOM 180 O THR A 11 15.308 3.571 4.058 1.00 0.49 O ATOM 181 CB THR A 11 17.006 4.656 1.698 1.00 0.71 C ATOM 182 OG1 THR A 11 17.351 5.234 2.949 1.00 0.78 O ATOM 183 CG2 THR A 11 16.007 5.562 0.975 1.00 0.92 C ATOM 0 H THR A 11 15.222 3.251 0.130 1.00 0.41 H new ATOM 0 HA THR A 11 17.088 2.605 2.396 1.00 0.53 H new ATOM 0 HB THR A 11 17.903 4.545 1.088 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.759 6.113 2.802 1.00 0.78 H new ATOM 0 HG21 THR A 11 16.458 6.540 0.808 1.00 0.92 H new ATOM 0 HG22 THR A 11 15.740 5.117 0.016 1.00 0.92 H new ATOM 0 HG23 THR A 11 15.110 5.674 1.585 1.00 0.92 H new ATOM 191 N LEU A 12 13.965 3.455 2.318 1.00 0.33 N ATOM 192 CA LEU A 12 12.751 3.620 3.183 1.00 0.30 C ATOM 193 C LEU A 12 12.120 2.253 3.458 1.00 0.30 C ATOM 194 O LEU A 12 11.604 1.611 2.564 1.00 0.60 O ATOM 195 CB LEU A 12 11.730 4.508 2.458 1.00 0.35 C ATOM 196 CG LEU A 12 10.571 4.874 3.407 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.984 6.005 4.361 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.367 5.331 2.580 1.00 0.55 C ATOM 0 H LEU A 12 13.776 3.355 1.321 1.00 0.33 H new ATOM 0 HA LEU A 12 13.042 4.081 4.127 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.216 5.415 2.100 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.342 3.988 1.582 1.00 0.35 H new ATOM 0 HG LEU A 12 10.313 3.994 3.997 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.151 6.247 5.021 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.838 5.684 4.957 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.256 6.888 3.782 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.545 5.591 3.247 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.643 6.203 1.987 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.055 4.525 1.916 1.00 0.55 H new ATOM 210 N LYS A 13 12.145 1.811 4.693 1.00 0.20 N ATOM 211 CA LYS A 13 11.535 0.491 5.050 1.00 0.18 C ATOM 212 C LYS A 13 10.538 0.687 6.194 1.00 0.21 C ATOM 213 O LYS A 13 10.855 1.252 7.222 1.00 0.29 O ATOM 214 CB LYS A 13 12.628 -0.479 5.511 1.00 0.20 C ATOM 215 CG LYS A 13 13.553 -0.861 4.330 1.00 0.28 C ATOM 216 CD LYS A 13 14.724 0.133 4.203 1.00 0.81 C ATOM 217 CE LYS A 13 15.849 -0.499 3.379 1.00 1.32 C ATOM 218 NZ LYS A 13 15.297 -1.031 2.103 1.00 2.02 N ATOM 0 H LYS A 13 12.566 2.313 5.475 1.00 0.20 H new ATOM 0 HA LYS A 13 11.028 0.084 4.175 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.216 -0.021 6.307 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.172 -1.377 5.928 1.00 0.20 H new ATOM 0 HG2 LYS A 13 13.941 -1.869 4.478 1.00 0.28 H new ATOM 0 HG3 LYS A 13 12.979 -0.873 3.403 1.00 0.28 H new ATOM 0 HD2 LYS A 13 14.383 1.052 3.727 1.00 0.81 H new ATOM 0 HD3 LYS A 13 15.093 0.404 5.192 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.621 0.242 3.172 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.321 -1.302 3.945 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.079 -1.289 1.468 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 14.718 -1.872 2.299 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 14.708 -0.304 1.649 1.00 2.02 H new ATOM 232 N GLY A 14 9.340 0.222 6.016 1.00 0.19 N ATOM 233 CA GLY A 14 8.329 0.384 7.099 1.00 0.24 C ATOM 234 C GLY A 14 6.995 -0.230 6.685 1.00 0.20 C ATOM 235 O GLY A 14 6.845 -0.761 5.602 1.00 0.19 O ATOM 0 H GLY A 14 9.014 -0.259 5.178 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.687 -0.092 8.012 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.194 1.442 7.323 1.00 0.24 H new ATOM 239 N GLU A 15 6.017 -0.152 7.549 1.00 0.19 N ATOM 240 CA GLU A 15 4.673 -0.717 7.235 1.00 0.18 C ATOM 241 C GLU A 15 3.601 0.194 7.835 1.00 0.18 C ATOM 242 O GLU A 15 3.831 0.885 8.808 1.00 0.24 O ATOM 243 CB GLU A 15 4.542 -2.112 7.857 1.00 0.23 C ATOM 244 CG GLU A 15 5.560 -3.070 7.226 1.00 0.43 C ATOM 245 CD GLU A 15 6.945 -2.858 7.850 1.00 0.86 C ATOM 246 OE1 GLU A 15 7.032 -2.148 8.838 1.00 1.68 O ATOM 247 OE2 GLU A 15 7.897 -3.412 7.325 1.00 1.51 O ATOM 0 H GLU A 15 6.094 0.284 8.468 1.00 0.19 H new ATOM 0 HA GLU A 15 4.550 -0.786 6.154 1.00 0.18 H new ATOM 0 HB2 GLU A 15 4.704 -2.055 8.933 1.00 0.23 H new ATOM 0 HB3 GLU A 15 3.532 -2.492 7.706 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.240 -4.101 7.375 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.609 -2.903 6.150 1.00 0.43 H new ATOM 254 N THR A 16 2.430 0.196 7.265 1.00 0.16 N ATOM 255 CA THR A 16 1.336 1.056 7.800 1.00 0.17 C ATOM 256 C THR A 16 -0.010 0.423 7.455 1.00 0.16 C ATOM 257 O THR A 16 -0.087 -0.502 6.670 1.00 0.25 O ATOM 258 CB THR A 16 1.425 2.454 7.181 1.00 0.18 C ATOM 259 OG1 THR A 16 0.412 3.281 7.737 1.00 0.34 O ATOM 260 CG2 THR A 16 1.237 2.359 5.667 1.00 0.30 C ATOM 0 H THR A 16 2.181 -0.362 6.449 1.00 0.16 H new ATOM 0 HA THR A 16 1.434 1.142 8.882 1.00 0.17 H new ATOM 0 HB THR A 16 2.404 2.884 7.394 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.468 4.177 7.343 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.301 3.355 5.229 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.016 1.726 5.243 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.260 1.928 5.448 1.00 0.30 H new ATOM 268 N THR A 17 -1.071 0.912 8.038 1.00 0.15 N ATOM 269 CA THR A 17 -2.425 0.349 7.755 1.00 0.14 C ATOM 270 C THR A 17 -3.421 1.499 7.625 1.00 0.15 C ATOM 271 O THR A 17 -3.181 2.598 8.084 1.00 0.21 O ATOM 272 CB THR A 17 -2.851 -0.566 8.906 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.027 0.206 10.086 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.775 -1.628 9.143 1.00 0.20 C ATOM 0 H THR A 17 -1.059 1.684 8.704 1.00 0.15 H new ATOM 0 HA THR A 17 -2.399 -0.226 6.830 1.00 0.14 H new ATOM 0 HB THR A 17 -3.791 -1.056 8.650 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.301 -0.380 10.822 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.080 -2.278 9.963 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.644 -2.222 8.238 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.833 -1.141 9.397 1.00 0.20 H new ATOM 282 N THR A 18 -4.536 1.257 7.001 1.00 0.13 N ATOM 283 CA THR A 18 -5.545 2.339 6.841 1.00 0.16 C ATOM 284 C THR A 18 -6.924 1.713 6.630 1.00 0.14 C ATOM 285 O THR A 18 -7.039 0.550 6.298 1.00 0.12 O ATOM 286 CB THR A 18 -5.163 3.214 5.633 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.845 4.456 5.726 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.547 2.522 4.317 1.00 0.18 C ATOM 0 H THR A 18 -4.794 0.358 6.594 1.00 0.13 H new ATOM 0 HA THR A 18 -5.572 2.962 7.735 1.00 0.16 H new ATOM 0 HB THR A 18 -4.085 3.373 5.641 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.605 5.019 4.961 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.268 3.158 3.477 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.023 1.569 4.241 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.623 2.347 4.298 1.00 0.18 H new ATOM 296 N GLU A 19 -7.972 2.477 6.811 1.00 0.17 N ATOM 297 CA GLU A 19 -9.352 1.938 6.615 1.00 0.19 C ATOM 298 C GLU A 19 -9.923 2.500 5.315 1.00 0.20 C ATOM 299 O GLU A 19 -9.818 3.677 5.036 1.00 0.28 O ATOM 300 CB GLU A 19 -10.242 2.361 7.788 1.00 0.27 C ATOM 301 CG GLU A 19 -11.641 1.758 7.616 1.00 1.13 C ATOM 302 CD GLU A 19 -12.526 2.178 8.790 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.003 2.772 9.718 1.00 2.22 O ATOM 304 OE2 GLU A 19 -13.712 1.893 8.743 1.00 2.16 O ATOM 0 H GLU A 19 -7.930 3.458 7.088 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.318 0.850 6.566 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.804 2.027 8.729 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.307 3.448 7.835 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.081 2.094 6.677 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -11.576 0.671 7.566 1.00 1.13 H new ATOM 311 N ALA A 20 -10.534 1.666 4.520 1.00 0.20 N ATOM 312 CA ALA A 20 -11.121 2.148 3.237 1.00 0.24 C ATOM 313 C ALA A 20 -12.348 1.299 2.904 1.00 0.28 C ATOM 314 O ALA A 20 -12.403 0.123 3.204 1.00 0.39 O ATOM 315 CB ALA A 20 -10.078 2.031 2.120 1.00 0.25 C ATOM 0 H ALA A 20 -10.653 0.670 4.703 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.418 3.193 3.331 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.508 2.384 1.182 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.207 2.637 2.370 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.776 0.989 2.012 1.00 0.25 H new ATOM 321 N VAL A 21 -13.341 1.896 2.308 1.00 0.27 N ATOM 322 CA VAL A 21 -14.581 1.136 1.979 1.00 0.33 C ATOM 323 C VAL A 21 -14.261 -0.009 1.017 1.00 0.29 C ATOM 324 O VAL A 21 -14.926 -1.026 1.011 1.00 0.38 O ATOM 325 CB VAL A 21 -15.602 2.072 1.332 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.848 3.271 2.254 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.067 2.558 -0.018 1.00 0.55 C ATOM 0 H VAL A 21 -13.349 2.878 2.034 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.994 0.723 2.899 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.539 1.538 1.175 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.576 3.940 1.795 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.231 2.920 3.212 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.912 3.807 2.412 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.795 3.225 -0.479 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.129 3.093 0.133 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.895 1.702 -0.671 1.00 0.55 H new ATOM 337 N ASP A 22 -13.258 0.144 0.199 1.00 0.23 N ATOM 338 CA ASP A 22 -12.923 -0.950 -0.759 1.00 0.24 C ATOM 339 C ASP A 22 -11.472 -0.820 -1.221 1.00 0.20 C ATOM 340 O ASP A 22 -10.765 0.093 -0.843 1.00 0.26 O ATOM 341 CB ASP A 22 -13.852 -0.870 -1.974 1.00 0.27 C ATOM 342 CG ASP A 22 -13.572 0.418 -2.750 1.00 0.40 C ATOM 343 OD1 ASP A 22 -13.026 1.336 -2.161 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.905 0.463 -3.923 1.00 0.98 O ATOM 0 H ASP A 22 -12.660 0.969 0.150 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.053 -1.910 -0.259 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.699 -1.735 -2.619 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.893 -0.893 -1.651 1.00 0.27 H new ATOM 349 N ALA A 23 -11.025 -1.743 -2.027 1.00 0.19 N ATOM 350 CA ALA A 23 -9.619 -1.703 -2.515 1.00 0.18 C ATOM 351 C ALA A 23 -9.418 -0.515 -3.455 1.00 0.19 C ATOM 352 O ALA A 23 -8.395 0.139 -3.425 1.00 0.26 O ATOM 353 CB ALA A 23 -9.304 -3.000 -3.265 1.00 0.23 C ATOM 0 H ALA A 23 -11.578 -2.528 -2.370 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.951 -1.597 -1.660 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.275 -2.972 -3.623 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.432 -3.849 -2.593 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.981 -3.103 -4.113 1.00 0.23 H new ATOM 359 N ALA A 24 -10.374 -0.227 -4.302 1.00 0.22 N ATOM 360 CA ALA A 24 -10.212 0.916 -5.243 1.00 0.24 C ATOM 361 C ALA A 24 -9.845 2.179 -4.464 1.00 0.22 C ATOM 362 O ALA A 24 -9.046 2.974 -4.915 1.00 0.27 O ATOM 363 CB ALA A 24 -11.517 1.145 -6.007 1.00 0.29 C ATOM 0 H ALA A 24 -11.256 -0.734 -4.380 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.416 0.686 -5.951 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.394 1.982 -6.694 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.771 0.247 -6.570 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.317 1.369 -5.302 1.00 0.29 H new ATOM 369 N THR A 25 -10.395 2.376 -3.287 1.00 0.20 N ATOM 370 CA THR A 25 -10.053 3.578 -2.477 1.00 0.21 C ATOM 371 C THR A 25 -8.638 3.435 -1.920 1.00 0.17 C ATOM 372 O THR A 25 -7.894 4.390 -1.832 1.00 0.23 O ATOM 373 CB THR A 25 -11.064 3.733 -1.331 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.389 2.449 -0.822 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.335 4.419 -1.845 1.00 0.36 C ATOM 0 H THR A 25 -11.071 1.747 -2.855 1.00 0.20 H new ATOM 0 HA THR A 25 -10.096 4.467 -3.107 1.00 0.21 H new ATOM 0 HB THR A 25 -10.627 4.343 -0.541 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.270 2.178 -1.156 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.047 4.525 -1.027 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.083 5.404 -2.238 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.779 3.816 -2.637 1.00 0.36 H new ATOM 383 N ALA A 26 -8.258 2.241 -1.548 1.00 0.12 N ATOM 384 CA ALA A 26 -6.892 2.031 -1.004 1.00 0.12 C ATOM 385 C ALA A 26 -5.875 2.431 -2.070 1.00 0.13 C ATOM 386 O ALA A 26 -4.851 3.019 -1.784 1.00 0.18 O ATOM 387 CB ALA A 26 -6.735 0.552 -0.640 1.00 0.12 C ATOM 0 H ALA A 26 -8.838 1.404 -1.599 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.729 2.637 -0.113 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.736 0.380 -0.239 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.479 0.281 0.109 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.878 -0.059 -1.531 1.00 0.12 H new ATOM 393 N GLU A 27 -6.145 2.095 -3.290 1.00 0.13 N ATOM 394 CA GLU A 27 -5.178 2.437 -4.369 1.00 0.17 C ATOM 395 C GLU A 27 -4.926 3.948 -4.394 1.00 0.18 C ATOM 396 O GLU A 27 -3.797 4.395 -4.418 1.00 0.27 O ATOM 397 CB GLU A 27 -5.758 2.003 -5.715 1.00 0.21 C ATOM 398 CG GLU A 27 -5.770 0.476 -5.797 1.00 0.30 C ATOM 399 CD GLU A 27 -6.410 0.039 -7.117 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.828 0.907 -7.865 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.474 -1.155 -7.354 1.00 1.03 O ATOM 0 H GLU A 27 -6.985 1.602 -3.592 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.236 1.922 -4.181 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.770 2.392 -5.829 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.164 2.417 -6.530 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.753 0.090 -5.729 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.326 0.061 -4.956 1.00 0.30 H new ATOM 408 N LYS A 28 -5.964 4.739 -4.405 1.00 0.17 N ATOM 409 CA LYS A 28 -5.772 6.219 -4.445 1.00 0.21 C ATOM 410 C LYS A 28 -5.118 6.716 -3.149 1.00 0.19 C ATOM 411 O LYS A 28 -4.277 7.592 -3.170 1.00 0.23 O ATOM 412 CB LYS A 28 -7.130 6.902 -4.620 1.00 0.28 C ATOM 413 CG LYS A 28 -6.923 8.395 -4.902 1.00 1.25 C ATOM 414 CD LYS A 28 -8.275 9.119 -4.898 1.00 1.32 C ATOM 415 CE LYS A 28 -9.185 8.557 -5.996 1.00 1.98 C ATOM 416 NZ LYS A 28 -8.392 8.298 -7.232 1.00 2.67 N ATOM 0 H LYS A 28 -6.935 4.427 -4.388 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.119 6.464 -5.283 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.678 6.439 -5.441 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.732 6.772 -3.721 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.266 8.829 -4.148 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -6.433 8.527 -5.866 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.754 9.004 -3.926 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -8.123 10.187 -5.054 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.654 7.634 -5.654 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.988 9.262 -6.210 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -9.034 8.214 -8.046 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -7.731 9.085 -7.392 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -7.856 7.414 -7.122 1.00 2.67 H new ATOM 430 N VAL A 29 -5.518 6.192 -2.021 1.00 0.18 N ATOM 431 CA VAL A 29 -4.936 6.669 -0.730 1.00 0.18 C ATOM 432 C VAL A 29 -3.454 6.288 -0.633 1.00 0.15 C ATOM 433 O VAL A 29 -2.605 7.120 -0.384 1.00 0.18 O ATOM 434 CB VAL A 29 -5.704 6.019 0.428 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.002 6.315 1.758 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.129 6.574 0.471 1.00 0.23 C ATOM 0 H VAL A 29 -6.220 5.457 -1.936 1.00 0.18 H new ATOM 0 HA VAL A 29 -5.020 7.755 -0.680 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.734 4.941 0.273 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.556 5.849 2.573 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.989 5.914 1.732 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.962 7.393 1.916 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.675 6.112 1.294 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.095 7.653 0.619 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.634 6.352 -0.469 1.00 0.23 H new ATOM 446 N PHE A 30 -3.142 5.037 -0.804 1.00 0.10 N ATOM 447 CA PHE A 30 -1.718 4.610 -0.692 1.00 0.09 C ATOM 448 C PHE A 30 -0.870 5.266 -1.783 1.00 0.10 C ATOM 449 O PHE A 30 0.263 5.637 -1.550 1.00 0.15 O ATOM 450 CB PHE A 30 -1.605 3.086 -0.812 1.00 0.10 C ATOM 451 CG PHE A 30 -2.082 2.418 0.467 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.458 2.692 1.698 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.153 1.517 0.421 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.907 2.065 2.867 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.599 0.892 1.591 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.977 1.166 2.813 1.00 0.10 C ATOM 0 H PHE A 30 -3.806 4.292 -1.016 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.350 4.924 0.284 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.199 2.736 -1.656 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.571 2.806 -1.012 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.632 3.386 1.741 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.637 1.304 -0.521 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.427 2.276 3.811 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.425 0.197 1.550 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.323 0.683 3.715 1.00 0.10 H new ATOM 466 N LYS A 31 -1.388 5.408 -2.970 1.00 0.10 N ATOM 467 CA LYS A 31 -0.574 6.029 -4.051 1.00 0.12 C ATOM 468 C LYS A 31 -0.176 7.449 -3.642 1.00 0.13 C ATOM 469 O LYS A 31 0.957 7.852 -3.805 1.00 0.16 O ATOM 470 CB LYS A 31 -1.388 6.076 -5.351 1.00 0.13 C ATOM 471 CG LYS A 31 -0.478 6.479 -6.530 1.00 0.21 C ATOM 472 CD LYS A 31 0.240 5.234 -7.103 1.00 0.67 C ATOM 473 CE LYS A 31 -0.590 4.620 -8.238 1.00 1.32 C ATOM 474 NZ LYS A 31 -0.099 3.243 -8.523 1.00 2.07 N ATOM 0 H LYS A 31 -2.331 5.124 -3.237 1.00 0.10 H new ATOM 0 HA LYS A 31 0.325 5.434 -4.212 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.837 5.102 -5.544 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.206 6.790 -5.252 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -1.071 6.956 -7.310 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.258 7.211 -6.197 1.00 0.21 H new ATOM 0 HD2 LYS A 31 1.227 5.512 -7.474 1.00 0.67 H new ATOM 0 HD3 LYS A 31 0.392 4.497 -6.314 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -1.643 4.592 -7.958 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.514 5.237 -9.133 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -0.661 2.826 -9.292 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 0.901 3.283 -8.807 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -0.193 2.657 -7.669 1.00 2.07 H new ATOM 488 N GLN A 32 -1.089 8.209 -3.100 1.00 0.13 N ATOM 489 CA GLN A 32 -0.734 9.591 -2.678 1.00 0.16 C ATOM 490 C GLN A 32 0.224 9.509 -1.490 1.00 0.16 C ATOM 491 O GLN A 32 1.187 10.244 -1.399 1.00 0.19 O ATOM 492 CB GLN A 32 -1.999 10.344 -2.262 1.00 0.19 C ATOM 493 CG GLN A 32 -1.644 11.791 -1.913 1.00 0.28 C ATOM 494 CD GLN A 32 -2.908 12.543 -1.497 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.775 12.795 -2.309 1.00 1.84 O ATOM 496 NE2 GLN A 32 -3.052 12.914 -0.253 1.00 1.77 N ATOM 0 H GLN A 32 -2.057 7.934 -2.933 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.260 10.120 -3.505 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.729 10.323 -3.071 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.460 9.855 -1.404 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.913 11.812 -1.104 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.183 12.280 -2.771 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.324 12.703 0.430 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.892 13.415 0.036 1.00 1.77 H new ATOM 505 N TYR A 33 -0.038 8.614 -0.579 1.00 0.14 N ATOM 506 CA TYR A 33 0.849 8.472 0.604 1.00 0.15 C ATOM 507 C TYR A 33 2.259 8.124 0.131 1.00 0.16 C ATOM 508 O TYR A 33 3.232 8.725 0.543 1.00 0.19 O ATOM 509 CB TYR A 33 0.325 7.350 1.500 1.00 0.17 C ATOM 510 CG TYR A 33 1.217 7.211 2.710 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.346 6.384 2.660 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.911 7.908 3.884 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.169 6.256 3.785 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.735 7.782 5.009 1.00 0.24 C ATOM 515 CZ TYR A 33 2.863 6.954 4.960 1.00 0.26 C ATOM 516 OH TYR A 33 3.676 6.829 6.069 1.00 0.30 O ATOM 0 H TYR A 33 -0.831 7.974 -0.605 1.00 0.14 H new ATOM 0 HA TYR A 33 0.867 9.406 1.165 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.697 7.567 1.812 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.297 6.412 0.946 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.582 5.845 1.754 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.039 8.544 3.922 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.040 5.619 3.747 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.501 8.323 5.914 1.00 0.24 H new ATOM 0 HH TYR A 33 3.322 7.380 6.798 1.00 0.30 H new ATOM 526 N ALA A 34 2.375 7.162 -0.742 1.00 0.15 N ATOM 527 CA ALA A 34 3.722 6.786 -1.250 1.00 0.18 C ATOM 528 C ALA A 34 4.327 7.978 -1.994 1.00 0.20 C ATOM 529 O ALA A 34 5.495 8.279 -1.858 1.00 0.25 O ATOM 530 CB ALA A 34 3.602 5.584 -2.194 1.00 0.20 C ATOM 0 H ALA A 34 1.598 6.622 -1.124 1.00 0.15 H new ATOM 0 HA ALA A 34 4.368 6.514 -0.415 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.591 5.312 -2.564 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.171 4.740 -1.655 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.959 5.844 -3.035 1.00 0.20 H new ATOM 536 N ASN A 35 3.537 8.661 -2.780 1.00 0.20 N ATOM 537 CA ASN A 35 4.069 9.831 -3.528 1.00 0.25 C ATOM 538 C ASN A 35 4.582 10.866 -2.528 1.00 0.26 C ATOM 539 O ASN A 35 5.639 11.441 -2.697 1.00 0.33 O ATOM 540 CB ASN A 35 2.950 10.449 -4.371 1.00 0.29 C ATOM 541 CG ASN A 35 2.578 9.490 -5.503 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.853 9.852 -6.408 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.040 8.270 -5.485 1.00 1.23 N ATOM 0 H ASN A 35 2.549 8.458 -2.934 1.00 0.20 H new ATOM 0 HA ASN A 35 4.881 9.514 -4.183 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.078 10.649 -3.748 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.275 11.405 -4.781 1.00 0.29 H new ATOM 0 HD21 ASN A 35 2.792 7.620 -6.231 1.00 1.23 H new ATOM 0 HD22 ASN A 35 3.649 7.966 -4.725 1.00 1.23 H new ATOM 550 N ASP A 36 3.840 11.104 -1.480 1.00 0.26 N ATOM 551 CA ASP A 36 4.283 12.097 -0.463 1.00 0.30 C ATOM 552 C ASP A 36 5.568 11.604 0.199 1.00 0.32 C ATOM 553 O ASP A 36 6.327 12.374 0.751 1.00 0.45 O ATOM 554 CB ASP A 36 3.195 12.258 0.600 1.00 0.38 C ATOM 555 CG ASP A 36 1.988 12.976 -0.006 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.187 13.748 -0.929 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.887 12.743 0.464 1.00 1.29 O ATOM 0 H ASP A 36 2.946 10.653 -1.285 1.00 0.26 H new ATOM 0 HA ASP A 36 4.465 13.057 -0.946 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.897 11.281 0.980 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.581 12.825 1.447 1.00 0.38 H new ATOM 562 N ASN A 37 5.816 10.319 0.155 1.00 0.33 N ATOM 563 CA ASN A 37 7.050 9.762 0.789 1.00 0.40 C ATOM 564 C ASN A 37 8.131 9.552 -0.273 1.00 0.42 C ATOM 565 O ASN A 37 9.181 9.005 0.004 1.00 0.59 O ATOM 566 CB ASN A 37 6.712 8.419 1.441 1.00 0.43 C ATOM 567 CG ASN A 37 5.892 8.659 2.710 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.394 9.193 3.679 1.00 0.64 O ATOM 569 ND2 ASN A 37 4.641 8.289 2.744 1.00 0.59 N ATOM 0 H ASN A 37 5.214 9.629 -0.295 1.00 0.33 H new ATOM 0 HA ASN A 37 7.419 10.459 1.541 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.150 7.796 0.745 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.628 7.880 1.684 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.085 8.448 3.584 1.00 0.59 H new ATOM 0 HD22 ASN A 37 4.219 7.841 1.931 1.00 0.59 H new ATOM 576 N GLY A 38 7.900 9.990 -1.483 1.00 0.32 N ATOM 577 CA GLY A 38 8.933 9.821 -2.545 1.00 0.38 C ATOM 578 C GLY A 38 9.134 8.338 -2.853 1.00 0.39 C ATOM 579 O GLY A 38 10.237 7.901 -3.116 1.00 0.72 O ATOM 0 H GLY A 38 7.043 10.456 -1.780 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.627 10.349 -3.448 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.875 10.264 -2.220 1.00 0.38 H new ATOM 583 N VAL A 39 8.081 7.554 -2.816 1.00 0.24 N ATOM 584 CA VAL A 39 8.207 6.087 -3.099 1.00 0.22 C ATOM 585 C VAL A 39 7.449 5.736 -4.381 1.00 0.25 C ATOM 586 O VAL A 39 6.276 6.023 -4.523 1.00 0.40 O ATOM 587 CB VAL A 39 7.604 5.299 -1.934 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.739 3.796 -2.199 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.337 5.657 -0.638 1.00 0.32 C ATOM 0 H VAL A 39 7.135 7.869 -2.601 1.00 0.24 H new ATOM 0 HA VAL A 39 9.260 5.834 -3.220 1.00 0.22 H new ATOM 0 HB VAL A 39 6.549 5.554 -1.837 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.308 3.240 -1.367 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.212 3.540 -3.118 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.793 3.538 -2.301 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.906 5.095 0.191 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.393 5.406 -0.736 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.234 6.725 -0.445 1.00 0.32 H new ATOM 599 N ASP A 40 8.112 5.084 -5.298 1.00 0.27 N ATOM 600 CA ASP A 40 7.460 4.656 -6.574 1.00 0.29 C ATOM 601 C ASP A 40 7.366 3.130 -6.553 1.00 0.26 C ATOM 602 O ASP A 40 6.490 2.562 -5.943 1.00 0.36 O ATOM 603 CB ASP A 40 8.315 5.106 -7.761 1.00 0.39 C ATOM 604 CG ASP A 40 8.282 6.633 -7.860 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.337 7.219 -7.358 1.00 1.21 O ATOM 606 OD2 ASP A 40 9.207 7.190 -8.427 1.00 1.33 O ATOM 0 H ASP A 40 9.095 4.825 -5.217 1.00 0.27 H new ATOM 0 HA ASP A 40 6.469 5.100 -6.671 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.341 4.761 -7.636 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.939 4.662 -8.683 1.00 0.39 H new ATOM 611 N GLY A 41 8.298 2.470 -7.178 1.00 0.20 N ATOM 612 CA GLY A 41 8.342 0.980 -7.171 1.00 0.22 C ATOM 613 C GLY A 41 7.158 0.361 -7.901 1.00 0.18 C ATOM 614 O GLY A 41 6.169 1.006 -8.189 1.00 0.26 O ATOM 0 H GLY A 41 9.050 2.911 -7.707 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.268 0.644 -7.637 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.356 0.624 -6.141 1.00 0.22 H new ATOM 618 N GLU A 42 7.262 -0.910 -8.166 1.00 0.13 N ATOM 619 CA GLU A 42 6.156 -1.629 -8.842 1.00 0.15 C ATOM 620 C GLU A 42 5.058 -1.850 -7.809 1.00 0.14 C ATOM 621 O GLU A 42 5.333 -2.145 -6.664 1.00 0.18 O ATOM 622 CB GLU A 42 6.668 -2.973 -9.358 1.00 0.21 C ATOM 623 CG GLU A 42 7.628 -2.734 -10.528 1.00 0.31 C ATOM 624 CD GLU A 42 8.233 -4.066 -10.974 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.977 -5.061 -10.317 1.00 2.07 O ATOM 626 OE2 GLU A 42 8.945 -4.066 -11.964 1.00 1.98 O ATOM 0 H GLU A 42 8.074 -1.484 -7.940 1.00 0.13 H new ATOM 0 HA GLU A 42 5.773 -1.056 -9.687 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.177 -3.512 -8.559 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.832 -3.594 -9.680 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.097 -2.268 -11.358 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.418 -2.046 -10.229 1.00 0.31 H new ATOM 633 N TRP A 43 3.820 -1.684 -8.184 1.00 0.13 N ATOM 634 CA TRP A 43 2.705 -1.852 -7.205 1.00 0.11 C ATOM 635 C TRP A 43 2.037 -3.217 -7.362 1.00 0.11 C ATOM 636 O TRP A 43 1.745 -3.658 -8.456 1.00 0.13 O ATOM 637 CB TRP A 43 1.675 -0.753 -7.459 1.00 0.12 C ATOM 638 CG TRP A 43 2.215 0.549 -6.966 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.042 1.368 -7.656 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.980 1.185 -5.684 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.329 2.474 -6.871 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.690 2.406 -5.646 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.220 0.820 -4.562 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.645 3.238 -4.527 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.171 1.653 -3.435 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.880 2.859 -3.417 1.00 0.12 C ATOM 0 H TRP A 43 3.530 -1.438 -9.130 1.00 0.13 H new ATOM 0 HA TRP A 43 3.104 -1.785 -6.193 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.450 -0.688 -8.524 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.741 -0.989 -6.950 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.416 1.190 -8.653 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.935 3.242 -7.160 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.669 -0.109 -4.567 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.196 4.167 -4.517 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.583 1.362 -2.577 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.837 3.498 -2.547 1.00 0.12 H new ATOM 657 N THR A 44 1.776 -3.879 -6.262 1.00 0.10 N ATOM 658 CA THR A 44 1.103 -5.217 -6.304 1.00 0.10 C ATOM 659 C THR A 44 -0.020 -5.232 -5.261 1.00 0.11 C ATOM 660 O THR A 44 0.076 -4.595 -4.232 1.00 0.22 O ATOM 661 CB THR A 44 2.121 -6.308 -5.970 1.00 0.12 C ATOM 662 OG1 THR A 44 2.863 -5.921 -4.823 1.00 0.22 O ATOM 663 CG2 THR A 44 3.069 -6.509 -7.151 1.00 0.22 C ATOM 0 H THR A 44 2.003 -3.546 -5.325 1.00 0.10 H new ATOM 0 HA THR A 44 0.693 -5.399 -7.298 1.00 0.10 H new ATOM 0 HB THR A 44 1.598 -7.243 -5.769 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.617 -6.535 -4.698 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.793 -7.287 -6.908 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.497 -6.806 -8.030 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.595 -5.577 -7.358 1.00 0.22 H new ATOM 671 N TYR A 45 -1.095 -5.939 -5.527 1.00 0.09 N ATOM 672 CA TYR A 45 -2.241 -5.979 -4.558 1.00 0.09 C ATOM 673 C TYR A 45 -2.730 -7.419 -4.377 1.00 0.10 C ATOM 674 O TYR A 45 -2.893 -8.158 -5.328 1.00 0.10 O ATOM 675 CB TYR A 45 -3.387 -5.115 -5.103 1.00 0.10 C ATOM 676 CG TYR A 45 -4.635 -5.320 -4.267 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.665 -4.877 -2.941 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.756 -5.960 -4.817 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.813 -5.070 -2.163 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.903 -6.153 -4.038 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.932 -5.708 -2.712 1.00 0.11 C ATOM 682 OH TYR A 45 -8.062 -5.899 -1.944 1.00 0.12 O ATOM 0 H TYR A 45 -1.229 -6.491 -6.374 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.910 -5.595 -3.593 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.099 -4.064 -5.089 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.588 -5.377 -6.142 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.802 -4.386 -2.517 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.734 -6.304 -5.841 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.835 -4.727 -1.139 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.766 -6.646 -4.461 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.746 -6.355 -2.477 1.00 0.12 H new ATOM 692 N ASP A 46 -2.979 -7.808 -3.150 1.00 0.10 N ATOM 693 CA ASP A 46 -3.478 -9.192 -2.865 1.00 0.12 C ATOM 694 C ASP A 46 -4.911 -9.104 -2.334 1.00 0.13 C ATOM 695 O ASP A 46 -5.143 -8.653 -1.231 1.00 0.19 O ATOM 696 CB ASP A 46 -2.589 -9.838 -1.800 1.00 0.13 C ATOM 697 CG ASP A 46 -2.951 -11.317 -1.661 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.037 -11.683 -2.078 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.134 -12.060 -1.139 1.00 0.21 O ATOM 0 H ASP A 46 -2.857 -7.220 -2.325 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.454 -9.789 -3.776 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.540 -9.734 -2.075 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.720 -9.329 -0.845 1.00 0.13 H new ATOM 704 N ASP A 47 -5.875 -9.533 -3.103 1.00 0.17 N ATOM 705 CA ASP A 47 -7.292 -9.478 -2.640 1.00 0.20 C ATOM 706 C ASP A 47 -7.509 -10.478 -1.500 1.00 0.22 C ATOM 707 O ASP A 47 -8.334 -10.275 -0.631 1.00 0.31 O ATOM 708 CB ASP A 47 -8.222 -9.820 -3.806 1.00 0.26 C ATOM 709 CG ASP A 47 -9.670 -9.535 -3.404 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.961 -9.609 -2.221 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.464 -9.251 -4.285 1.00 1.16 O ATOM 0 H ASP A 47 -5.741 -9.921 -4.037 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.513 -8.473 -2.279 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.954 -9.231 -4.683 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.109 -10.869 -4.080 1.00 0.26 H new ATOM 716 N ALA A 48 -6.781 -11.562 -1.506 1.00 0.21 N ATOM 717 CA ALA A 48 -6.945 -12.588 -0.434 1.00 0.23 C ATOM 718 C ALA A 48 -6.537 -12.003 0.922 1.00 0.22 C ATOM 719 O ALA A 48 -7.167 -12.258 1.929 1.00 0.30 O ATOM 720 CB ALA A 48 -6.063 -13.797 -0.754 1.00 0.29 C ATOM 0 H ALA A 48 -6.077 -11.783 -2.210 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.990 -12.894 -0.388 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.179 -14.549 0.026 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.360 -14.220 -1.713 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -5.020 -13.484 -0.803 1.00 0.29 H new ATOM 726 N THR A 49 -5.483 -11.226 0.949 1.00 0.19 N ATOM 727 CA THR A 49 -5.013 -10.616 2.238 1.00 0.21 C ATOM 728 C THR A 49 -5.249 -9.106 2.208 1.00 0.18 C ATOM 729 O THR A 49 -4.949 -8.404 3.153 1.00 0.20 O ATOM 730 CB THR A 49 -3.518 -10.888 2.418 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.790 -10.252 1.378 1.00 0.38 O ATOM 732 CG2 THR A 49 -3.265 -12.395 2.376 1.00 0.42 C ATOM 0 H THR A 49 -4.923 -10.985 0.131 1.00 0.19 H new ATOM 0 HA THR A 49 -5.568 -11.056 3.066 1.00 0.21 H new ATOM 0 HB THR A 49 -3.191 -10.493 3.380 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.833 -10.426 1.495 1.00 0.38 H new ATOM 0 HG21 THR A 49 -2.200 -12.589 2.504 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.821 -12.880 3.178 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.593 -12.792 1.415 1.00 0.42 H new ATOM 740 N LYS A 50 -5.787 -8.598 1.135 1.00 0.15 N ATOM 741 CA LYS A 50 -6.044 -7.132 1.051 1.00 0.14 C ATOM 742 C LYS A 50 -4.782 -6.375 1.469 1.00 0.13 C ATOM 743 O LYS A 50 -4.840 -5.395 2.185 1.00 0.16 O ATOM 744 CB LYS A 50 -7.206 -6.764 1.966 1.00 0.18 C ATOM 745 CG LYS A 50 -8.449 -7.530 1.519 1.00 0.29 C ATOM 746 CD LYS A 50 -9.644 -7.099 2.363 1.00 0.81 C ATOM 747 CE LYS A 50 -10.831 -8.018 2.073 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.473 -9.418 2.437 1.00 2.16 N ATOM 0 H LYS A 50 -6.060 -9.134 0.312 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.303 -6.860 0.028 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.964 -7.009 3.000 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.391 -5.690 1.928 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.647 -7.339 0.464 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.285 -8.603 1.623 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.389 -7.140 3.422 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.907 -6.065 2.139 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -11.703 -7.694 2.641 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.099 -7.962 1.018 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -11.334 -9.939 2.700 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.021 -9.883 1.624 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -9.814 -9.410 3.242 1.00 2.16 H new ATOM 762 N THR A 51 -3.647 -6.841 1.025 1.00 0.11 N ATOM 763 CA THR A 51 -2.353 -6.177 1.383 1.00 0.11 C ATOM 764 C THR A 51 -1.699 -5.618 0.121 1.00 0.09 C ATOM 765 O THR A 51 -1.560 -6.298 -0.876 1.00 0.09 O ATOM 766 CB THR A 51 -1.413 -7.202 2.029 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.014 -7.714 3.210 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.080 -6.533 2.378 1.00 0.23 C ATOM 0 H THR A 51 -3.556 -7.660 0.424 1.00 0.11 H new ATOM 0 HA THR A 51 -2.546 -5.365 2.084 1.00 0.11 H new ATOM 0 HB THR A 51 -1.231 -8.018 1.330 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.916 -8.038 3.004 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.585 -7.265 2.837 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.380 -6.143 1.470 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.256 -5.714 3.076 1.00 0.23 H new ATOM 776 N PHE A 52 -1.283 -4.382 0.169 1.00 0.07 N ATOM 777 CA PHE A 52 -0.615 -3.754 -1.008 1.00 0.07 C ATOM 778 C PHE A 52 0.894 -3.772 -0.763 1.00 0.07 C ATOM 779 O PHE A 52 1.338 -3.530 0.340 1.00 0.09 O ATOM 780 CB PHE A 52 -1.062 -2.292 -1.128 1.00 0.07 C ATOM 781 CG PHE A 52 -2.463 -2.200 -1.682 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.660 -2.107 -3.064 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.563 -2.187 -0.815 1.00 0.08 C ATOM 784 CE1 PHE A 52 -3.955 -1.998 -3.582 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.859 -2.082 -1.333 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.056 -1.985 -2.716 1.00 0.09 C ATOM 0 H PHE A 52 -1.378 -3.773 0.982 1.00 0.07 H new ATOM 0 HA PHE A 52 -0.874 -4.297 -1.917 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.022 -1.814 -0.149 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.374 -1.749 -1.776 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.811 -2.119 -3.732 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.411 -2.258 0.252 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.106 -1.924 -4.649 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.708 -2.076 -0.665 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.056 -1.900 -3.115 1.00 0.09 H new ATOM 796 N THR A 53 1.697 -4.048 -1.761 1.00 0.07 N ATOM 797 CA THR A 53 3.180 -4.065 -1.558 1.00 0.08 C ATOM 798 C THR A 53 3.837 -3.260 -2.680 1.00 0.09 C ATOM 799 O THR A 53 3.544 -3.449 -3.845 1.00 0.13 O ATOM 800 CB THR A 53 3.686 -5.512 -1.599 1.00 0.10 C ATOM 801 OG1 THR A 53 3.021 -6.267 -0.599 1.00 0.14 O ATOM 802 CG2 THR A 53 5.197 -5.548 -1.342 1.00 0.12 C ATOM 0 H THR A 53 1.389 -4.263 -2.709 1.00 0.07 H new ATOM 0 HA THR A 53 3.429 -3.627 -0.591 1.00 0.08 H new ATOM 0 HB THR A 53 3.482 -5.936 -2.582 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.340 -7.193 -0.622 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.547 -6.580 -1.373 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.710 -4.967 -2.109 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.410 -5.122 -0.361 1.00 0.12 H new ATOM 810 N VAL A 54 4.736 -2.378 -2.329 1.00 0.09 N ATOM 811 CA VAL A 54 5.449 -1.555 -3.357 1.00 0.10 C ATOM 812 C VAL A 54 6.949 -1.851 -3.230 1.00 0.11 C ATOM 813 O VAL A 54 7.509 -1.762 -2.155 1.00 0.11 O ATOM 814 CB VAL A 54 5.160 -0.060 -3.101 1.00 0.10 C ATOM 815 CG1 VAL A 54 6.044 0.483 -1.974 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.419 0.746 -4.375 1.00 0.12 C ATOM 0 H VAL A 54 5.011 -2.189 -1.365 1.00 0.09 H new ATOM 0 HA VAL A 54 5.110 -1.798 -4.364 1.00 0.10 H new ATOM 0 HB VAL A 54 4.115 0.037 -2.807 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.821 1.538 -1.813 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.848 -0.073 -1.057 1.00 0.12 H new ATOM 0 HG13 VAL A 54 7.093 0.371 -2.248 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.213 1.800 -4.187 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.460 0.628 -4.675 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.769 0.386 -5.172 1.00 0.12 H new ATOM 826 N THR A 55 7.601 -2.220 -4.309 1.00 0.12 N ATOM 827 CA THR A 55 9.066 -2.544 -4.242 1.00 0.14 C ATOM 828 C THR A 55 9.858 -1.614 -5.164 1.00 0.14 C ATOM 829 O THR A 55 9.573 -1.498 -6.338 1.00 0.18 O ATOM 830 CB THR A 55 9.262 -3.994 -4.698 1.00 0.18 C ATOM 831 OG1 THR A 55 8.524 -4.858 -3.847 1.00 0.29 O ATOM 832 CG2 THR A 55 10.745 -4.364 -4.629 1.00 0.21 C ATOM 0 H THR A 55 7.182 -2.311 -5.235 1.00 0.12 H new ATOM 0 HA THR A 55 9.423 -2.411 -3.221 1.00 0.14 H new ATOM 0 HB THR A 55 8.912 -4.098 -5.725 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.646 -5.786 -4.137 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.878 -5.396 -4.954 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.316 -3.702 -5.280 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.099 -4.258 -3.604 1.00 0.21 H new ATOM 840 N GLU A 56 10.860 -0.954 -4.639 1.00 0.13 N ATOM 841 CA GLU A 56 11.682 -0.036 -5.484 1.00 0.15 C ATOM 842 C GLU A 56 12.838 -0.822 -6.104 1.00 0.18 C ATOM 843 O GLU A 56 13.964 -0.361 -6.004 1.00 1.12 O ATOM 844 CB GLU A 56 12.242 1.098 -4.623 1.00 0.18 C ATOM 845 CG GLU A 56 11.103 2.026 -4.198 1.00 0.22 C ATOM 846 CD GLU A 56 11.680 3.277 -3.531 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.092 4.170 -4.252 1.00 1.95 O ATOM 848 OE2 GLU A 56 11.697 3.321 -2.312 1.00 1.84 O ATOM 849 OXT GLU A 56 12.580 -1.872 -6.670 1.00 1.10 O ATOM 0 H GLU A 56 11.144 -1.012 -3.661 1.00 0.13 H new ATOM 0 HA GLU A 56 11.059 0.386 -6.272 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.740 0.689 -3.744 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.992 1.658 -5.182 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.507 2.307 -5.066 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.437 1.508 -3.508 1.00 0.22 H new