USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 4 LYS NZ :NH3+ -120:sc= -1.72 (180deg=-5.02!) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -0.482 USER MOD Set 1.3: A 51 THR OG1 : rot 43:sc= 0.963 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 37 ASN : amide:sc= -4.77! C(o=-4.8!,f=-2.4!) USER MOD Set 3.1: A 31 LYS NZ :NH3+ -147:sc= -1.44 (180deg=-0.911) USER MOD Set 3.2: A 35 ASN : amide:sc= -2.88 K(o=-4.3,f=-2.1!) USER MOD Set 4.1: A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 3 TYR OH : rot 180:sc= -1.49 USER MOD Single : A 1 MET N :NH3+ 167:sc= 0.856 (180deg=0.0162!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0242 K(o=-0.024,f=-1.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -129:sc= -1.02 (180deg=-3.33!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 170:sc= 0 USER MOD Single : A 25 THR OG1 : rot -57:sc= -1.36! USER MOD Single : A 28 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 44 THR OG1 : rot -52:sc= -0.199 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.342 USER MOD Single : A 50 LYS NZ :NH3+ -150:sc= -0.175 (180deg=-0.875) 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 1 N MET A 1 -13.072 -2.042 4.991 1.00 1.26 N ATOM 2 CA MET A 1 -12.181 -3.039 5.649 1.00 0.43 C ATOM 3 C MET A 1 -10.802 -2.416 5.867 1.00 0.41 C ATOM 4 O MET A 1 -10.513 -1.341 5.379 1.00 0.68 O ATOM 5 CB MET A 1 -12.046 -4.271 4.751 1.00 1.24 C ATOM 6 CG MET A 1 -13.378 -5.024 4.715 1.00 1.63 C ATOM 7 SD MET A 1 -14.597 -4.053 3.793 1.00 2.41 S ATOM 8 CE MET A 1 -14.199 -4.683 2.144 1.00 2.91 C ATOM 0 H1 MET A 1 -13.928 -2.518 4.643 1.00 1.26 H new ATOM 0 H2 MET A 1 -13.339 -1.308 5.678 1.00 1.26 H new ATOM 0 H3 MET A 1 -12.571 -1.603 4.192 1.00 1.26 H new ATOM 0 HA MET A 1 -12.606 -3.333 6.609 1.00 0.43 H new ATOM 0 HB2 MET A 1 -11.759 -3.970 3.744 1.00 1.24 H new ATOM 0 HB3 MET A 1 -11.257 -4.923 5.126 1.00 1.24 H new ATOM 0 HG2 MET A 1 -13.244 -5.999 4.246 1.00 1.63 H new ATOM 0 HG3 MET A 1 -13.733 -5.204 5.730 1.00 1.63 H new ATOM 0 HE1 MET A 1 -14.846 -4.207 1.407 1.00 2.91 H new ATOM 0 HE2 MET A 1 -13.158 -4.460 1.911 1.00 2.91 H new ATOM 0 HE3 MET A 1 -14.353 -5.762 2.120 1.00 2.91 H new ATOM 20 N THR A 2 -9.944 -3.080 6.596 1.00 0.23 N ATOM 21 CA THR A 2 -8.580 -2.527 6.845 1.00 0.19 C ATOM 22 C THR A 2 -7.613 -3.050 5.782 1.00 0.15 C ATOM 23 O THR A 2 -7.542 -4.235 5.523 1.00 0.20 O ATOM 24 CB THR A 2 -8.091 -2.964 8.230 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.024 -2.544 9.214 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.728 -2.330 8.516 1.00 0.23 C ATOM 0 H THR A 2 -10.130 -3.984 7.031 1.00 0.23 H new ATOM 0 HA THR A 2 -8.621 -1.439 6.799 1.00 0.19 H new ATOM 0 HB THR A 2 -7.998 -4.050 8.256 1.00 0.20 H new ATOM 0 HG1 THR A 2 -8.713 -2.824 10.100 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.381 -2.642 9.501 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.011 -2.652 7.761 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.819 -1.244 8.490 1.00 0.23 H new ATOM 34 N TYR A 3 -6.852 -2.170 5.184 1.00 0.10 N ATOM 35 CA TYR A 3 -5.857 -2.588 4.148 1.00 0.08 C ATOM 36 C TYR A 3 -4.462 -2.321 4.708 1.00 0.09 C ATOM 37 O TYR A 3 -4.268 -1.391 5.465 1.00 0.18 O ATOM 38 CB TYR A 3 -6.064 -1.768 2.873 1.00 0.08 C ATOM 39 CG TYR A 3 -7.401 -2.114 2.265 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.546 -1.396 2.633 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.497 -3.151 1.330 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.786 -1.717 2.068 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.737 -3.471 0.764 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.881 -2.754 1.132 1.00 0.15 C ATOM 45 OH TYR A 3 -11.103 -3.070 0.575 1.00 0.19 O ATOM 0 H TYR A 3 -6.877 -1.168 5.371 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.978 -3.644 3.907 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.021 -0.703 3.102 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.264 -1.974 2.161 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.472 -0.594 3.353 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.614 -3.704 1.045 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.669 -1.165 2.354 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.811 -4.272 0.043 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.993 -3.812 -0.056 1.00 0.19 H new ATOM 55 N LYS A 4 -3.491 -3.131 4.364 1.00 0.10 N ATOM 56 CA LYS A 4 -2.105 -2.937 4.895 1.00 0.10 C ATOM 57 C LYS A 4 -1.143 -2.666 3.743 1.00 0.10 C ATOM 58 O LYS A 4 -1.243 -3.257 2.686 1.00 0.11 O ATOM 59 CB LYS A 4 -1.668 -4.209 5.620 1.00 0.12 C ATOM 60 CG LYS A 4 -0.251 -4.023 6.167 1.00 0.23 C ATOM 61 CD LYS A 4 0.101 -5.184 7.104 1.00 0.45 C ATOM 62 CE LYS A 4 0.131 -6.503 6.326 1.00 1.22 C ATOM 63 NZ LYS A 4 -1.258 -7.018 6.158 1.00 1.98 N ATOM 0 H LYS A 4 -3.600 -3.925 3.733 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.095 -2.090 5.581 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.357 -4.431 6.434 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.697 -5.058 4.937 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.463 -3.978 5.345 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.180 -3.077 6.703 1.00 0.23 H new ATOM 0 HD2 LYS A 4 1.071 -5.005 7.568 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.631 -5.245 7.909 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.593 -6.351 5.351 1.00 1.22 H new ATOM 0 HE3 LYS A 4 0.739 -7.236 6.856 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -1.337 -7.954 6.604 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -1.928 -6.362 6.608 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -1.479 -7.097 5.145 1.00 1.98 H new ATOM 77 N LEU A 5 -0.198 -1.781 3.949 1.00 0.11 N ATOM 78 CA LEU A 5 0.803 -1.457 2.888 1.00 0.11 C ATOM 79 C LEU A 5 2.202 -1.773 3.410 1.00 0.11 C ATOM 80 O LEU A 5 2.601 -1.314 4.462 1.00 0.12 O ATOM 81 CB LEU A 5 0.713 0.037 2.535 1.00 0.11 C ATOM 82 CG LEU A 5 1.884 0.452 1.627 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.923 -0.440 0.378 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.691 1.909 1.200 1.00 0.13 C ATOM 0 H LEU A 5 -0.077 -1.263 4.820 1.00 0.11 H new ATOM 0 HA LEU A 5 0.599 -2.050 1.997 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.233 0.241 2.033 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.725 0.633 3.448 1.00 0.11 H new ATOM 0 HG LEU A 5 2.821 0.342 2.173 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.755 -0.139 -0.258 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.053 -1.480 0.677 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.988 -0.336 -0.173 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.517 2.212 0.556 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.752 2.007 0.656 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.667 2.547 2.083 1.00 0.13 H new ATOM 96 N ILE A 6 2.961 -2.527 2.662 1.00 0.11 N ATOM 97 CA ILE A 6 4.357 -2.854 3.077 1.00 0.13 C ATOM 98 C ILE A 6 5.288 -2.016 2.210 1.00 0.10 C ATOM 99 O ILE A 6 5.233 -2.076 0.997 1.00 0.10 O ATOM 100 CB ILE A 6 4.632 -4.342 2.845 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.667 -5.177 3.692 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.072 -4.664 3.247 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.764 -6.649 3.283 1.00 0.33 C ATOM 0 H ILE A 6 2.672 -2.935 1.773 1.00 0.11 H new ATOM 0 HA ILE A 6 4.510 -2.639 4.135 1.00 0.13 H new ATOM 0 HB ILE A 6 4.488 -4.578 1.791 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.907 -5.067 4.749 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.646 -4.819 3.558 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.268 -5.723 3.082 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.759 -4.070 2.645 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.217 -4.428 4.301 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.076 -7.241 3.887 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.502 -6.752 2.230 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.783 -7.004 3.440 1.00 0.33 H new ATOM 115 N LEU A 7 6.136 -1.221 2.811 1.00 0.11 N ATOM 116 CA LEU A 7 7.059 -0.362 2.011 1.00 0.12 C ATOM 117 C LEU A 7 8.453 -0.979 1.999 1.00 0.11 C ATOM 118 O LEU A 7 9.122 -1.040 3.011 1.00 0.14 O ATOM 119 CB LEU A 7 7.142 1.027 2.652 1.00 0.16 C ATOM 120 CG LEU A 7 5.783 1.733 2.569 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.837 3.021 3.397 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.439 2.071 1.106 1.00 0.25 C ATOM 0 H LEU A 7 6.229 -1.130 3.823 1.00 0.11 H new ATOM 0 HA LEU A 7 6.681 -0.283 0.992 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.450 0.937 3.694 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.901 1.624 2.146 1.00 0.16 H new ATOM 0 HG LEU A 7 5.012 1.070 2.961 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.874 3.529 3.343 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.061 2.777 4.435 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.615 3.675 3.002 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.472 2.571 1.066 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.205 2.728 0.695 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.397 1.152 0.521 1.00 0.25 H new ATOM 134 N ASN A 8 8.907 -1.410 0.851 1.00 0.10 N ATOM 135 CA ASN A 8 10.274 -1.998 0.735 1.00 0.11 C ATOM 136 C ASN A 8 11.097 -1.048 -0.128 1.00 0.12 C ATOM 137 O ASN A 8 11.423 -1.343 -1.261 1.00 0.14 O ATOM 138 CB ASN A 8 10.181 -3.364 0.049 1.00 0.12 C ATOM 139 CG ASN A 8 9.507 -4.362 0.991 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.550 -4.204 2.195 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.877 -5.390 0.489 1.00 0.17 N ATOM 0 H ASN A 8 8.381 -1.379 -0.022 1.00 0.10 H new ATOM 0 HA ASN A 8 10.731 -2.129 1.716 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.612 -3.280 -0.877 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.177 -3.717 -0.220 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.421 -6.061 1.108 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.841 -5.522 -0.522 1.00 0.17 H new ATOM 148 N GLY A 9 11.440 0.097 0.398 1.00 0.14 N ATOM 149 CA GLY A 9 12.243 1.073 -0.385 1.00 0.18 C ATOM 150 C GLY A 9 13.718 0.679 -0.359 1.00 0.20 C ATOM 151 O GLY A 9 14.134 -0.169 0.406 1.00 0.24 O ATOM 0 H GLY A 9 11.196 0.397 1.342 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.886 1.107 -1.414 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.118 2.074 0.029 1.00 0.18 H new ATOM 155 N LYS A 10 14.517 1.315 -1.168 1.00 0.24 N ATOM 156 CA LYS A 10 15.973 1.013 -1.176 1.00 0.30 C ATOM 157 C LYS A 10 16.557 1.436 0.174 1.00 0.34 C ATOM 158 O LYS A 10 17.396 0.768 0.746 1.00 0.52 O ATOM 159 CB LYS A 10 16.641 1.810 -2.296 1.00 0.38 C ATOM 160 CG LYS A 10 16.161 1.283 -3.649 1.00 1.13 C ATOM 161 CD LYS A 10 16.827 2.078 -4.774 1.00 1.51 C ATOM 162 CE LYS A 10 16.347 1.551 -6.126 1.00 2.19 C ATOM 163 NZ LYS A 10 16.674 2.543 -7.189 1.00 2.71 N ATOM 0 H LYS A 10 14.222 2.035 -1.827 1.00 0.24 H new ATOM 0 HA LYS A 10 16.144 -0.051 -1.340 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.399 2.868 -2.199 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.725 1.723 -2.223 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.403 0.225 -3.745 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.077 1.370 -3.721 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.585 3.136 -4.678 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.911 1.991 -4.702 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.823 0.596 -6.346 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.272 1.372 -6.098 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 16.348 2.186 -8.110 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 16.200 3.445 -6.980 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 17.703 2.692 -7.220 1.00 2.71 H new ATOM 177 N THR A 11 16.102 2.557 0.676 1.00 0.41 N ATOM 178 CA THR A 11 16.599 3.073 1.990 1.00 0.53 C ATOM 179 C THR A 11 15.413 3.290 2.933 1.00 0.44 C ATOM 180 O THR A 11 15.572 3.374 4.135 1.00 0.49 O ATOM 181 CB THR A 11 17.316 4.404 1.765 1.00 0.71 C ATOM 182 OG1 THR A 11 18.392 4.212 0.859 1.00 0.78 O ATOM 183 CG2 THR A 11 17.853 4.925 3.096 1.00 0.92 C ATOM 0 H THR A 11 15.399 3.144 0.226 1.00 0.41 H new ATOM 0 HA THR A 11 17.287 2.352 2.432 1.00 0.53 H new ATOM 0 HB THR A 11 16.617 5.130 1.349 1.00 0.71 H new ATOM 0 HG1 THR A 11 18.852 5.065 0.712 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.364 5.874 2.936 1.00 0.92 H new ATOM 0 HG22 THR A 11 17.025 5.071 3.790 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.553 4.202 3.514 1.00 0.92 H new ATOM 191 N LEU A 12 14.222 3.372 2.395 1.00 0.33 N ATOM 192 CA LEU A 12 13.010 3.575 3.250 1.00 0.30 C ATOM 193 C LEU A 12 12.287 2.239 3.415 1.00 0.30 C ATOM 194 O LEU A 12 11.856 1.640 2.449 1.00 0.60 O ATOM 195 CB LEU A 12 12.084 4.592 2.571 1.00 0.35 C ATOM 196 CG LEU A 12 10.760 4.722 3.344 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.038 5.104 4.806 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.901 5.811 2.685 1.00 0.55 C ATOM 0 H LEU A 12 14.035 3.307 1.394 1.00 0.33 H new ATOM 0 HA LEU A 12 13.300 3.951 4.231 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.577 5.563 2.519 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.883 4.281 1.546 1.00 0.35 H new ATOM 0 HG LEU A 12 10.233 3.768 3.322 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.094 5.194 5.344 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.651 4.333 5.273 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.566 6.057 4.839 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.960 5.910 3.227 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.435 6.761 2.710 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.697 5.537 1.650 1.00 0.55 H new ATOM 210 N LYS A 13 12.141 1.766 4.630 1.00 0.20 N ATOM 211 CA LYS A 13 11.432 0.468 4.856 1.00 0.18 C ATOM 212 C LYS A 13 10.462 0.611 6.029 1.00 0.21 C ATOM 213 O LYS A 13 10.798 1.135 7.073 1.00 0.29 O ATOM 214 CB LYS A 13 12.447 -0.634 5.163 1.00 0.20 C ATOM 215 CG LYS A 13 13.285 -0.913 3.915 1.00 0.28 C ATOM 216 CD LYS A 13 14.240 -2.086 4.182 1.00 0.81 C ATOM 217 CE LYS A 13 13.465 -3.417 4.239 1.00 1.32 C ATOM 218 NZ LYS A 13 13.002 -3.664 5.634 1.00 2.02 N ATOM 0 H LYS A 13 12.483 2.224 5.475 1.00 0.20 H new ATOM 0 HA LYS A 13 10.878 0.203 3.956 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.092 -0.330 5.987 1.00 0.20 H new ATOM 0 HB3 LYS A 13 11.932 -1.541 5.479 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.634 -1.147 3.073 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.853 -0.024 3.641 1.00 0.28 H new ATOM 0 HD2 LYS A 13 14.995 -2.132 3.397 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.767 -1.926 5.123 1.00 0.81 H new ATOM 0 HE2 LYS A 13 12.611 -3.382 3.562 1.00 1.32 H new ATOM 0 HE3 LYS A 13 14.103 -4.236 3.906 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 13.281 -4.622 5.928 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.435 -2.966 6.272 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 11.967 -3.577 5.677 1.00 2.02 H new ATOM 232 N GLY A 14 9.264 0.141 5.858 1.00 0.19 N ATOM 233 CA GLY A 14 8.272 0.244 6.964 1.00 0.24 C ATOM 234 C GLY A 14 6.919 -0.299 6.513 1.00 0.20 C ATOM 235 O GLY A 14 6.776 -0.836 5.433 1.00 0.19 O ATOM 0 H GLY A 14 8.926 -0.308 5.007 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.625 -0.314 7.831 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.169 1.284 7.274 1.00 0.24 H new ATOM 239 N GLU A 15 5.920 -0.153 7.342 1.00 0.19 N ATOM 240 CA GLU A 15 4.562 -0.646 6.981 1.00 0.18 C ATOM 241 C GLU A 15 3.511 0.241 7.649 1.00 0.18 C ATOM 242 O GLU A 15 3.777 0.916 8.623 1.00 0.24 O ATOM 243 CB GLU A 15 4.402 -2.097 7.453 1.00 0.23 C ATOM 244 CG GLU A 15 4.350 -2.154 8.992 1.00 0.43 C ATOM 245 CD GLU A 15 2.923 -1.887 9.489 1.00 0.86 C ATOM 246 OE1 GLU A 15 2.052 -1.673 8.662 1.00 1.68 O ATOM 247 OE2 GLU A 15 2.728 -1.901 10.694 1.00 1.51 O ATOM 0 H GLU A 15 5.988 0.289 8.259 1.00 0.19 H new ATOM 0 HA GLU A 15 4.430 -0.608 5.900 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.491 -2.524 7.035 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.233 -2.700 7.087 1.00 0.23 H new ATOM 0 HG2 GLU A 15 4.685 -3.132 9.338 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.033 -1.416 9.413 1.00 0.43 H new ATOM 254 N THR A 16 2.320 0.247 7.122 1.00 0.16 N ATOM 255 CA THR A 16 1.241 1.092 7.709 1.00 0.17 C ATOM 256 C THR A 16 -0.117 0.485 7.369 1.00 0.16 C ATOM 257 O THR A 16 -0.214 -0.447 6.594 1.00 0.25 O ATOM 258 CB THR A 16 1.334 2.507 7.137 1.00 0.18 C ATOM 259 OG1 THR A 16 0.233 3.277 7.600 1.00 0.34 O ATOM 260 CG2 THR A 16 1.309 2.441 5.610 1.00 0.30 C ATOM 0 H THR A 16 2.045 -0.299 6.306 1.00 0.16 H new ATOM 0 HA THR A 16 1.356 1.135 8.792 1.00 0.17 H new ATOM 0 HB THR A 16 2.264 2.973 7.463 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.292 4.185 7.235 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.375 3.449 5.201 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.154 1.850 5.257 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.379 1.976 5.281 1.00 0.30 H new ATOM 268 N THR A 17 -1.172 1.003 7.946 1.00 0.15 N ATOM 269 CA THR A 17 -2.537 0.464 7.670 1.00 0.14 C ATOM 270 C THR A 17 -3.513 1.625 7.495 1.00 0.15 C ATOM 271 O THR A 17 -3.258 2.735 7.918 1.00 0.21 O ATOM 272 CB THR A 17 -2.984 -0.407 8.846 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.939 0.356 10.043 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.055 -1.616 8.972 1.00 0.20 C ATOM 0 H THR A 17 -1.145 1.783 8.602 1.00 0.15 H new ATOM 0 HA THR A 17 -2.518 -0.135 6.760 1.00 0.14 H new ATOM 0 HB THR A 17 -4.003 -0.753 8.675 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.227 -0.200 10.797 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.375 -2.235 9.810 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.093 -2.201 8.053 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.034 -1.274 9.142 1.00 0.20 H new ATOM 282 N THR A 18 -4.626 1.378 6.868 1.00 0.13 N ATOM 283 CA THR A 18 -5.621 2.467 6.655 1.00 0.16 C ATOM 284 C THR A 18 -7.011 1.850 6.493 1.00 0.14 C ATOM 285 O THR A 18 -7.147 0.691 6.155 1.00 0.12 O ATOM 286 CB THR A 18 -5.245 3.248 5.384 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.991 4.456 5.340 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.555 2.414 4.131 1.00 0.18 C ATOM 0 H THR A 18 -4.892 0.468 6.492 1.00 0.13 H new ATOM 0 HA THR A 18 -5.624 3.145 7.509 1.00 0.16 H new ATOM 0 HB THR A 18 -4.178 3.468 5.406 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.643 5.029 4.626 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.283 2.981 3.240 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.982 1.487 4.160 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.620 2.182 4.103 1.00 0.18 H new ATOM 296 N GLU A 19 -8.046 2.618 6.719 1.00 0.17 N ATOM 297 CA GLU A 19 -9.435 2.089 6.569 1.00 0.19 C ATOM 298 C GLU A 19 -10.014 2.615 5.256 1.00 0.20 C ATOM 299 O GLU A 19 -9.903 3.785 4.947 1.00 0.28 O ATOM 300 CB GLU A 19 -10.291 2.584 7.738 1.00 0.27 C ATOM 301 CG GLU A 19 -9.802 1.944 9.038 1.00 1.13 C ATOM 302 CD GLU A 19 -10.653 2.445 10.206 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.741 1.924 10.388 1.00 2.16 O ATOM 304 OE2 GLU A 19 -10.203 3.342 10.898 1.00 2.22 O ATOM 0 H GLU A 19 -7.988 3.596 7.003 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.426 0.999 6.564 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.232 3.670 7.811 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.338 2.332 7.568 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -9.866 0.858 8.967 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.754 2.192 9.206 1.00 1.13 H new ATOM 311 N ALA A 20 -10.625 1.767 4.476 1.00 0.20 N ATOM 312 CA ALA A 20 -11.201 2.231 3.179 1.00 0.24 C ATOM 313 C ALA A 20 -12.442 1.397 2.849 1.00 0.28 C ATOM 314 O ALA A 20 -12.522 0.228 3.169 1.00 0.39 O ATOM 315 CB ALA A 20 -10.147 2.067 2.072 1.00 0.25 C ATOM 0 H ALA A 20 -10.751 0.775 4.678 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.486 3.281 3.252 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.562 2.404 1.122 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.267 2.663 2.316 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.864 1.018 1.992 1.00 0.25 H new ATOM 321 N VAL A 21 -13.415 1.997 2.221 1.00 0.27 N ATOM 322 CA VAL A 21 -14.657 1.246 1.886 1.00 0.33 C ATOM 323 C VAL A 21 -14.309 0.052 0.992 1.00 0.29 C ATOM 324 O VAL A 21 -14.963 -0.971 1.029 1.00 0.38 O ATOM 325 CB VAL A 21 -15.635 2.174 1.160 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.190 3.202 2.148 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.903 2.911 0.037 1.00 0.55 C ATOM 0 H VAL A 21 -13.404 2.973 1.926 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.122 0.882 2.802 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.450 1.582 0.743 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.886 3.863 1.632 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.710 2.687 2.956 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.370 3.790 2.561 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.600 3.571 -0.479 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.089 3.501 0.459 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.498 2.187 -0.670 1.00 0.55 H new ATOM 337 N ASP A 22 -13.288 0.171 0.189 1.00 0.23 N ATOM 338 CA ASP A 22 -12.915 -0.969 -0.699 1.00 0.24 C ATOM 339 C ASP A 22 -11.460 -0.829 -1.147 1.00 0.20 C ATOM 340 O ASP A 22 -10.796 0.147 -0.855 1.00 0.26 O ATOM 341 CB ASP A 22 -13.835 -0.985 -1.920 1.00 0.27 C ATOM 342 CG ASP A 22 -13.587 0.261 -2.769 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.885 1.142 -2.302 1.00 0.98 O ATOM 344 OD2 ASP A 22 -14.103 0.313 -3.873 1.00 1.16 O ATOM 0 H ASP A 22 -12.699 1.000 0.108 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.026 -1.904 -0.150 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.654 -1.882 -2.512 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.877 -1.018 -1.602 1.00 0.27 H new ATOM 349 N ALA A 23 -10.956 -1.811 -1.843 1.00 0.19 N ATOM 350 CA ALA A 23 -9.539 -1.760 -2.300 1.00 0.18 C ATOM 351 C ALA A 23 -9.357 -0.660 -3.349 1.00 0.19 C ATOM 352 O ALA A 23 -8.342 0.006 -3.383 1.00 0.26 O ATOM 353 CB ALA A 23 -9.153 -3.110 -2.911 1.00 0.23 C ATOM 0 H ALA A 23 -11.468 -2.650 -2.116 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.900 -1.543 -1.444 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.116 -3.075 -3.246 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.266 -3.894 -2.162 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.802 -3.324 -3.760 1.00 0.23 H new ATOM 359 N ALA A 24 -10.319 -0.462 -4.213 1.00 0.22 N ATOM 360 CA ALA A 24 -10.176 0.593 -5.257 1.00 0.24 C ATOM 361 C ALA A 24 -9.832 1.928 -4.597 1.00 0.22 C ATOM 362 O ALA A 24 -9.045 2.693 -5.119 1.00 0.27 O ATOM 363 CB ALA A 24 -11.485 0.722 -6.039 1.00 0.29 C ATOM 0 H ALA A 24 -11.195 -0.984 -4.240 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.375 0.317 -5.942 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.379 1.494 -6.802 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.719 -0.230 -6.516 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.291 0.994 -5.357 1.00 0.29 H new ATOM 369 N THR A 25 -10.390 2.223 -3.447 1.00 0.20 N ATOM 370 CA THR A 25 -10.072 3.499 -2.751 1.00 0.21 C ATOM 371 C THR A 25 -8.671 3.420 -2.154 1.00 0.17 C ATOM 372 O THR A 25 -7.953 4.398 -2.090 1.00 0.23 O ATOM 373 CB THR A 25 -11.105 3.758 -1.658 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.266 2.586 -0.871 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.438 4.132 -2.307 1.00 0.36 C ATOM 0 H THR A 25 -11.058 1.625 -2.961 1.00 0.20 H new ATOM 0 HA THR A 25 -10.103 4.323 -3.464 1.00 0.21 H new ATOM 0 HB THR A 25 -10.769 4.575 -1.019 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.527 1.838 -1.448 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.181 4.318 -1.531 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.310 5.031 -2.910 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.775 3.314 -2.943 1.00 0.36 H new ATOM 383 N ALA A 26 -8.274 2.255 -1.723 1.00 0.12 N ATOM 384 CA ALA A 26 -6.918 2.101 -1.137 1.00 0.12 C ATOM 385 C ALA A 26 -5.889 2.492 -2.196 1.00 0.13 C ATOM 386 O ALA A 26 -4.875 3.094 -1.904 1.00 0.18 O ATOM 387 CB ALA A 26 -6.721 0.649 -0.701 1.00 0.12 C ATOM 0 H ALA A 26 -8.833 1.402 -1.752 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.798 2.743 -0.264 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.727 0.530 -0.270 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.473 0.387 0.043 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.823 -0.007 -1.565 1.00 0.12 H new ATOM 393 N GLU A 27 -6.139 2.144 -3.418 1.00 0.13 N ATOM 394 CA GLU A 27 -5.155 2.500 -4.477 1.00 0.17 C ATOM 395 C GLU A 27 -4.939 4.015 -4.483 1.00 0.18 C ATOM 396 O GLU A 27 -3.821 4.491 -4.511 1.00 0.27 O ATOM 397 CB GLU A 27 -5.679 2.058 -5.846 1.00 0.21 C ATOM 398 CG GLU A 27 -5.660 0.532 -5.936 1.00 0.30 C ATOM 399 CD GLU A 27 -6.184 0.096 -7.307 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.573 0.962 -8.072 1.00 1.03 O ATOM 401 OE2 GLU A 27 -6.180 -1.095 -7.569 1.00 1.06 O ATOM 0 H GLU A 27 -6.966 1.637 -3.732 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.211 1.994 -4.273 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.693 2.428 -5.995 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.064 2.486 -6.637 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.646 0.161 -5.787 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.276 0.103 -5.146 1.00 0.30 H new ATOM 408 N LYS A 28 -5.997 4.783 -4.457 1.00 0.17 N ATOM 409 CA LYS A 28 -5.839 6.265 -4.465 1.00 0.21 C ATOM 410 C LYS A 28 -5.182 6.736 -3.161 1.00 0.19 C ATOM 411 O LYS A 28 -4.348 7.619 -3.164 1.00 0.23 O ATOM 412 CB LYS A 28 -7.218 6.919 -4.609 1.00 0.28 C ATOM 413 CG LYS A 28 -7.753 6.668 -6.022 1.00 1.25 C ATOM 414 CD LYS A 28 -9.050 7.459 -6.239 1.00 1.32 C ATOM 415 CE LYS A 28 -10.204 6.819 -5.459 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.498 7.357 -5.966 1.00 2.67 N ATOM 0 H LYS A 28 -6.960 4.448 -4.431 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.204 6.552 -5.303 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.906 6.510 -3.869 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.147 7.990 -4.420 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.008 6.965 -6.760 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.938 5.604 -6.166 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.912 8.491 -5.916 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.293 7.487 -7.301 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.178 5.735 -5.572 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.101 7.031 -4.395 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -12.284 6.925 -5.439 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.520 8.389 -5.836 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.595 7.133 -6.977 1.00 2.67 H new ATOM 430 N VAL A 29 -5.566 6.176 -2.046 1.00 0.18 N ATOM 431 CA VAL A 29 -4.981 6.618 -0.746 1.00 0.18 C ATOM 432 C VAL A 29 -3.502 6.224 -0.652 1.00 0.15 C ATOM 433 O VAL A 29 -2.645 7.047 -0.394 1.00 0.18 O ATOM 434 CB VAL A 29 -5.749 5.938 0.394 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.082 6.249 1.737 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.192 6.445 0.414 1.00 0.23 C ATOM 0 H VAL A 29 -6.260 5.431 -1.978 1.00 0.18 H new ATOM 0 HA VAL A 29 -5.059 7.703 -0.674 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.741 4.860 0.232 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.635 5.761 2.540 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.056 5.881 1.728 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -5.079 7.327 1.901 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.737 5.961 1.225 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.196 7.524 0.568 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.673 6.212 -0.536 1.00 0.23 H new ATOM 446 N PHE A 30 -3.202 4.971 -0.826 1.00 0.10 N ATOM 447 CA PHE A 30 -1.784 4.522 -0.710 1.00 0.09 C ATOM 448 C PHE A 30 -0.906 5.162 -1.790 1.00 0.10 C ATOM 449 O PHE A 30 0.230 5.512 -1.540 1.00 0.15 O ATOM 450 CB PHE A 30 -1.698 2.992 -0.822 1.00 0.10 C ATOM 451 CG PHE A 30 -2.128 2.336 0.481 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.476 2.645 1.691 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.181 1.412 0.482 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.881 2.032 2.881 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.579 0.801 1.677 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.929 1.111 2.874 1.00 0.10 C ATOM 0 H PHE A 30 -3.875 4.236 -1.044 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.417 4.838 0.267 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.333 2.645 -1.637 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.677 2.696 -1.065 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.663 3.356 1.700 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.687 1.171 -0.441 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.381 2.272 3.808 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.390 0.088 1.673 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.238 0.638 3.794 1.00 0.10 H new ATOM 466 N LYS A 31 -1.398 5.308 -2.985 1.00 0.10 N ATOM 467 CA LYS A 31 -0.545 5.911 -4.045 1.00 0.12 C ATOM 468 C LYS A 31 -0.159 7.339 -3.658 1.00 0.13 C ATOM 469 O LYS A 31 0.964 7.758 -3.855 1.00 0.16 O ATOM 470 CB LYS A 31 -1.293 5.925 -5.379 1.00 0.13 C ATOM 471 CG LYS A 31 -0.323 6.321 -6.493 1.00 0.21 C ATOM 472 CD LYS A 31 -1.057 6.338 -7.835 1.00 0.67 C ATOM 473 CE LYS A 31 -0.081 6.734 -8.942 1.00 1.32 C ATOM 474 NZ LYS A 31 0.579 8.023 -8.585 1.00 2.07 N ATOM 0 H LYS A 31 -2.339 5.041 -3.273 1.00 0.10 H new ATOM 0 HA LYS A 31 0.359 5.311 -4.149 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.718 4.942 -5.582 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.124 6.629 -5.337 1.00 0.13 H new ATOM 0 HG2 LYS A 31 0.101 7.304 -6.287 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.508 5.617 -6.531 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.481 5.355 -8.043 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.888 7.042 -7.799 1.00 0.67 H new ATOM 0 HE2 LYS A 31 0.669 5.954 -9.077 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.610 6.834 -9.890 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 0.771 8.566 -9.451 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -0.047 8.573 -7.963 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 1.474 7.830 -8.092 1.00 2.07 H new ATOM 488 N GLN A 32 -1.071 8.094 -3.106 1.00 0.13 N ATOM 489 CA GLN A 32 -0.724 9.488 -2.712 1.00 0.16 C ATOM 490 C GLN A 32 0.245 9.449 -1.532 1.00 0.16 C ATOM 491 O GLN A 32 1.219 10.174 -1.488 1.00 0.19 O ATOM 492 CB GLN A 32 -1.990 10.241 -2.296 1.00 0.19 C ATOM 493 CG GLN A 32 -1.639 11.705 -2.001 1.00 0.28 C ATOM 494 CD GLN A 32 -2.895 12.461 -1.568 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.641 12.949 -2.393 1.00 1.84 O ATOM 496 NE2 GLN A 32 -3.155 12.591 -0.295 1.00 1.77 N ATOM 0 H GLN A 32 -2.031 7.809 -2.913 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.262 9.997 -3.558 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.736 10.187 -3.089 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.429 9.776 -1.414 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.884 11.757 -1.217 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.210 12.172 -2.888 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.529 12.181 0.398 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.985 13.102 0.006 1.00 1.77 H new ATOM 505 N TYR A 33 -0.021 8.607 -0.571 1.00 0.14 N ATOM 506 CA TYR A 33 0.876 8.517 0.613 1.00 0.15 C ATOM 507 C TYR A 33 2.284 8.120 0.170 1.00 0.16 C ATOM 508 O TYR A 33 3.263 8.715 0.573 1.00 0.19 O ATOM 509 CB TYR A 33 0.327 7.485 1.599 1.00 0.17 C ATOM 510 CG TYR A 33 1.241 7.400 2.796 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.096 8.313 3.847 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.237 6.418 2.854 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.945 8.243 4.957 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.087 6.348 3.964 1.00 0.25 C ATOM 515 CZ TYR A 33 2.940 7.261 5.017 1.00 0.26 C ATOM 516 OH TYR A 33 3.777 7.195 6.111 1.00 0.30 O ATOM 0 H TYR A 33 -0.823 7.977 -0.556 1.00 0.14 H new ATOM 0 HA TYR A 33 0.921 9.489 1.103 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.678 7.766 1.914 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.249 6.510 1.117 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.329 9.072 3.801 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.350 5.714 2.042 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.832 8.947 5.768 1.00 0.24 H new ATOM 0 HE2 TYR A 33 3.856 5.591 4.009 1.00 0.25 H new ATOM 0 HH TYR A 33 4.410 6.456 5.994 1.00 0.30 H new ATOM 526 N ALA A 34 2.396 7.122 -0.666 1.00 0.15 N ATOM 527 CA ALA A 34 3.747 6.704 -1.133 1.00 0.18 C ATOM 528 C ALA A 34 4.395 7.877 -1.867 1.00 0.20 C ATOM 529 O ALA A 34 5.565 8.156 -1.704 1.00 0.25 O ATOM 530 CB ALA A 34 3.619 5.498 -2.068 1.00 0.20 C ATOM 0 H ALA A 34 1.616 6.583 -1.042 1.00 0.15 H new ATOM 0 HA ALA A 34 4.367 6.419 -0.283 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.609 5.195 -2.408 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.150 4.672 -1.534 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.007 5.768 -2.929 1.00 0.20 H new ATOM 536 N ASN A 35 3.636 8.574 -2.666 1.00 0.20 N ATOM 537 CA ASN A 35 4.206 9.735 -3.400 1.00 0.25 C ATOM 538 C ASN A 35 4.695 10.763 -2.380 1.00 0.26 C ATOM 539 O ASN A 35 5.743 11.356 -2.532 1.00 0.33 O ATOM 540 CB ASN A 35 3.120 10.357 -4.280 1.00 0.29 C ATOM 541 CG ASN A 35 2.794 9.406 -5.433 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.644 8.662 -5.880 1.00 1.11 O ATOM 543 ND2 ASN A 35 1.588 9.390 -5.929 1.00 1.23 N ATOM 0 H ASN A 35 2.648 8.390 -2.841 1.00 0.20 H new ATOM 0 HA ASN A 35 5.036 9.414 -4.029 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.225 10.551 -3.689 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.458 11.317 -4.670 1.00 0.29 H new ATOM 0 HD21 ASN A 35 1.359 8.753 -6.692 1.00 1.23 H new ATOM 0 HD22 ASN A 35 0.874 10.014 -5.554 1.00 1.23 H new ATOM 550 N ASP A 36 3.938 10.975 -1.337 1.00 0.26 N ATOM 551 CA ASP A 36 4.345 11.960 -0.299 1.00 0.30 C ATOM 552 C ASP A 36 5.639 11.496 0.369 1.00 0.32 C ATOM 553 O ASP A 36 6.388 12.285 0.909 1.00 0.45 O ATOM 554 CB ASP A 36 3.240 12.059 0.755 1.00 0.38 C ATOM 555 CG ASP A 36 2.016 12.749 0.149 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.179 13.426 -0.852 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.939 12.587 0.697 1.00 1.29 O ATOM 0 H ASP A 36 3.050 10.504 -1.160 1.00 0.26 H new ATOM 0 HA ASP A 36 4.506 12.934 -0.762 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.971 11.064 1.110 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.596 12.620 1.619 1.00 0.38 H new ATOM 562 N ASN A 37 5.901 10.216 0.354 1.00 0.33 N ATOM 563 CA ASN A 37 7.137 9.689 1.002 1.00 0.40 C ATOM 564 C ASN A 37 8.250 9.555 -0.038 1.00 0.42 C ATOM 565 O ASN A 37 9.309 9.031 0.242 1.00 0.59 O ATOM 566 CB ASN A 37 6.842 8.312 1.599 1.00 0.43 C ATOM 567 CG ASN A 37 5.850 8.458 2.755 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.347 7.478 3.266 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.542 9.650 3.188 1.00 0.59 N ATOM 0 H ASN A 37 5.308 9.509 -0.082 1.00 0.33 H new ATOM 0 HA ASN A 37 7.455 10.376 1.786 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.431 7.653 0.834 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.765 7.852 1.954 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.879 9.758 3.955 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.964 10.473 2.759 1.00 0.59 H new ATOM 576 N GLY A 38 8.033 10.034 -1.234 1.00 0.32 N ATOM 577 CA GLY A 38 9.097 9.936 -2.271 1.00 0.38 C ATOM 578 C GLY A 38 9.318 8.470 -2.645 1.00 0.39 C ATOM 579 O GLY A 38 10.408 8.074 -3.006 1.00 0.72 O ATOM 0 H GLY A 38 7.170 10.486 -1.535 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.811 10.508 -3.154 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.024 10.370 -1.897 1.00 0.38 H new ATOM 583 N VAL A 39 8.293 7.657 -2.562 1.00 0.24 N ATOM 584 CA VAL A 39 8.434 6.209 -2.910 1.00 0.22 C ATOM 585 C VAL A 39 7.780 5.937 -4.266 1.00 0.25 C ATOM 586 O VAL A 39 6.624 6.239 -4.481 1.00 0.40 O ATOM 587 CB VAL A 39 7.728 5.369 -1.840 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.728 3.894 -2.255 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.467 5.523 -0.510 1.00 0.32 C ATOM 0 H VAL A 39 7.358 7.937 -2.266 1.00 0.24 H new ATOM 0 HA VAL A 39 9.491 5.948 -2.958 1.00 0.22 H new ATOM 0 HB VAL A 39 6.699 5.711 -1.732 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.225 3.301 -1.491 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.204 3.783 -3.204 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.755 3.547 -2.365 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.968 4.927 0.254 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.496 5.180 -0.623 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.465 6.571 -0.212 1.00 0.32 H new ATOM 599 N ASP A 40 8.513 5.357 -5.183 1.00 0.27 N ATOM 600 CA ASP A 40 7.956 5.043 -6.532 1.00 0.29 C ATOM 601 C ASP A 40 8.456 3.656 -6.938 1.00 0.26 C ATOM 602 O ASP A 40 9.585 3.298 -6.675 1.00 0.36 O ATOM 603 CB ASP A 40 8.444 6.089 -7.538 1.00 0.39 C ATOM 604 CG ASP A 40 7.834 5.810 -8.914 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.570 4.655 -9.203 1.00 1.33 O ATOM 606 OD2 ASP A 40 7.646 6.758 -9.659 1.00 1.21 O ATOM 0 H ASP A 40 9.487 5.085 -5.051 1.00 0.27 H new ATOM 0 HA ASP A 40 6.866 5.057 -6.512 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.165 7.088 -7.202 1.00 0.39 H new ATOM 0 HB3 ASP A 40 9.532 6.066 -7.601 1.00 0.39 H new ATOM 611 N GLY A 41 7.640 2.874 -7.586 1.00 0.20 N ATOM 612 CA GLY A 41 8.105 1.520 -8.002 1.00 0.22 C ATOM 613 C GLY A 41 6.946 0.728 -8.604 1.00 0.18 C ATOM 614 O GLY A 41 6.027 1.280 -9.176 1.00 0.26 O ATOM 0 H GLY A 41 6.681 3.109 -7.844 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.910 1.612 -8.731 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.512 0.987 -7.143 1.00 0.22 H new ATOM 618 N GLU A 42 6.983 -0.572 -8.465 1.00 0.13 N ATOM 619 CA GLU A 42 5.890 -1.426 -9.010 1.00 0.15 C ATOM 620 C GLU A 42 4.871 -1.687 -7.904 1.00 0.14 C ATOM 621 O GLU A 42 5.225 -1.935 -6.767 1.00 0.18 O ATOM 622 CB GLU A 42 6.475 -2.755 -9.483 1.00 0.21 C ATOM 623 CG GLU A 42 7.456 -2.504 -10.631 1.00 0.31 C ATOM 624 CD GLU A 42 6.699 -1.968 -11.847 1.00 1.28 C ATOM 625 OE1 GLU A 42 5.822 -2.665 -12.328 1.00 2.07 O ATOM 626 OE2 GLU A 42 7.008 -0.869 -12.276 1.00 1.98 O ATOM 0 H GLU A 42 7.730 -1.081 -7.993 1.00 0.13 H new ATOM 0 HA GLU A 42 5.408 -0.923 -9.848 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.984 -3.254 -8.658 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.676 -3.419 -9.813 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.219 -1.789 -10.321 1.00 0.31 H new ATOM 0 HG3 GLU A 42 7.972 -3.428 -10.890 1.00 0.31 H new ATOM 633 N TRP A 43 3.605 -1.619 -8.223 1.00 0.13 N ATOM 634 CA TRP A 43 2.544 -1.844 -7.192 1.00 0.11 C ATOM 635 C TRP A 43 1.903 -3.218 -7.366 1.00 0.11 C ATOM 636 O TRP A 43 1.605 -3.645 -8.463 1.00 0.13 O ATOM 637 CB TRP A 43 1.462 -0.778 -7.358 1.00 0.12 C ATOM 638 CG TRP A 43 1.977 0.537 -6.881 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.705 1.403 -7.620 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.813 1.144 -5.573 1.00 0.12 C ATOM 641 NE1 TRP A 43 2.993 2.513 -6.846 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.464 2.399 -5.574 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.166 0.731 -4.396 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.470 3.217 -4.446 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.171 1.550 -3.259 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.821 2.790 -3.284 1.00 0.12 C ATOM 0 H TRP A 43 3.256 -1.416 -9.160 1.00 0.13 H new ATOM 0 HA TRP A 43 2.999 -1.787 -6.203 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.166 -0.706 -8.405 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.572 -1.058 -6.794 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.011 1.253 -8.645 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.529 3.316 -7.174 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.662 -0.224 -4.368 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.972 4.173 -4.469 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.671 1.223 -2.359 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.821 3.417 -2.405 1.00 0.12 H new ATOM 657 N THR A 44 1.661 -3.901 -6.277 1.00 0.10 N ATOM 658 CA THR A 44 1.004 -5.241 -6.341 1.00 0.10 C ATOM 659 C THR A 44 -0.055 -5.298 -5.239 1.00 0.11 C ATOM 660 O THR A 44 0.075 -4.654 -4.217 1.00 0.22 O ATOM 661 CB THR A 44 2.043 -6.341 -6.108 1.00 0.12 C ATOM 662 OG1 THR A 44 2.519 -6.263 -4.774 1.00 0.22 O ATOM 663 CG2 THR A 44 3.211 -6.158 -7.079 1.00 0.22 C ATOM 0 H THR A 44 1.893 -3.584 -5.336 1.00 0.10 H new ATOM 0 HA THR A 44 0.549 -5.392 -7.320 1.00 0.10 H new ATOM 0 HB THR A 44 1.584 -7.316 -6.276 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.814 -5.348 -4.585 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.950 -6.942 -6.912 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.845 -6.217 -8.104 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.672 -5.184 -6.914 1.00 0.22 H new ATOM 671 N TYR A 45 -1.116 -6.041 -5.443 1.00 0.09 N ATOM 672 CA TYR A 45 -2.198 -6.111 -4.409 1.00 0.09 C ATOM 673 C TYR A 45 -2.675 -7.553 -4.230 1.00 0.10 C ATOM 674 O TYR A 45 -2.878 -8.278 -5.183 1.00 0.10 O ATOM 675 CB TYR A 45 -3.375 -5.232 -4.852 1.00 0.10 C ATOM 676 CG TYR A 45 -4.555 -5.455 -3.931 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.517 -4.970 -2.619 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.680 -6.155 -4.385 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.602 -5.182 -1.762 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.766 -6.368 -3.528 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.726 -5.881 -2.216 1.00 0.11 C ATOM 682 OH TYR A 45 -7.796 -6.091 -1.369 1.00 0.12 O ATOM 0 H TYR A 45 -1.280 -6.601 -6.279 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.804 -5.754 -3.457 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.083 -4.182 -4.836 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.653 -5.470 -5.879 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.649 -4.432 -2.268 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.710 -6.531 -5.397 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.572 -4.806 -0.750 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.634 -6.907 -3.878 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.494 -6.592 -1.841 1.00 0.12 H new ATOM 692 N ASP A 46 -2.874 -7.953 -3.000 1.00 0.10 N ATOM 693 CA ASP A 46 -3.365 -9.334 -2.707 1.00 0.12 C ATOM 694 C ASP A 46 -4.788 -9.231 -2.152 1.00 0.13 C ATOM 695 O ASP A 46 -5.001 -8.768 -1.049 1.00 0.19 O ATOM 696 CB ASP A 46 -2.456 -9.982 -1.660 1.00 0.13 C ATOM 697 CG ASP A 46 -2.929 -11.410 -1.379 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.073 -11.704 -1.680 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.137 -12.183 -0.866 1.00 0.21 O ATOM 0 H ASP A 46 -2.715 -7.374 -2.176 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.357 -9.939 -3.614 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.426 -9.993 -2.016 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.469 -9.397 -0.741 1.00 0.13 H new ATOM 704 N ASP A 47 -5.762 -9.655 -2.907 1.00 0.17 N ATOM 705 CA ASP A 47 -7.175 -9.582 -2.437 1.00 0.20 C ATOM 706 C ASP A 47 -7.391 -10.541 -1.262 1.00 0.22 C ATOM 707 O ASP A 47 -8.209 -10.302 -0.396 1.00 0.31 O ATOM 708 CB ASP A 47 -8.108 -9.963 -3.588 1.00 0.26 C ATOM 709 CG ASP A 47 -9.556 -9.672 -3.191 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.845 -9.716 -2.007 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.352 -9.416 -4.079 1.00 1.16 O ATOM 0 H ASP A 47 -5.639 -10.053 -3.838 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.391 -8.566 -2.106 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.846 -9.400 -4.484 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.992 -11.019 -3.830 1.00 0.26 H new ATOM 716 N ALA A 48 -6.671 -11.627 -1.231 1.00 0.21 N ATOM 717 CA ALA A 48 -6.840 -12.609 -0.121 1.00 0.23 C ATOM 718 C ALA A 48 -6.400 -11.990 1.209 1.00 0.22 C ATOM 719 O ALA A 48 -7.017 -12.203 2.234 1.00 0.30 O ATOM 720 CB ALA A 48 -5.992 -13.849 -0.410 1.00 0.29 C ATOM 0 H ALA A 48 -5.970 -11.879 -1.928 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.892 -12.886 -0.050 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.113 -14.569 0.399 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.315 -14.300 -1.348 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.943 -13.563 -0.487 1.00 0.29 H new ATOM 726 N THR A 49 -5.333 -11.235 1.201 1.00 0.19 N ATOM 727 CA THR A 49 -4.832 -10.603 2.467 1.00 0.21 C ATOM 728 C THR A 49 -5.145 -9.106 2.472 1.00 0.18 C ATOM 729 O THR A 49 -4.816 -8.403 3.407 1.00 0.20 O ATOM 730 CB THR A 49 -3.318 -10.801 2.565 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.688 -10.193 1.448 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.996 -12.295 2.586 1.00 0.42 C ATOM 0 H THR A 49 -4.781 -11.025 0.369 1.00 0.19 H new ATOM 0 HA THR A 49 -5.326 -11.072 3.317 1.00 0.21 H new ATOM 0 HB THR A 49 -2.951 -10.341 3.483 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.718 -10.318 1.511 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.917 -12.434 2.656 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.478 -12.759 3.447 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.363 -12.759 1.671 1.00 0.42 H new ATOM 740 N LYS A 50 -5.766 -8.603 1.441 1.00 0.15 N ATOM 741 CA LYS A 50 -6.076 -7.143 1.412 1.00 0.14 C ATOM 742 C LYS A 50 -4.800 -6.368 1.746 1.00 0.13 C ATOM 743 O LYS A 50 -4.818 -5.413 2.496 1.00 0.16 O ATOM 744 CB LYS A 50 -7.155 -6.822 2.450 1.00 0.18 C ATOM 745 CG LYS A 50 -8.470 -7.492 2.047 1.00 0.29 C ATOM 746 CD LYS A 50 -9.544 -7.169 3.087 1.00 0.81 C ATOM 747 CE LYS A 50 -10.861 -7.838 2.687 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.195 -7.476 1.280 1.00 2.16 N ATOM 0 H LYS A 50 -6.070 -9.132 0.624 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.440 -6.861 0.424 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.843 -7.172 3.434 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.293 -5.743 2.525 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.783 -7.141 1.064 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.333 -8.571 1.972 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.230 -7.519 4.070 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.680 -6.090 3.162 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.776 -8.920 2.785 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.661 -7.519 3.355 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.228 -7.466 1.160 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.812 -6.533 1.064 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.778 -8.175 0.633 1.00 2.16 H new ATOM 762 N THR A 51 -3.690 -6.802 1.204 1.00 0.11 N ATOM 763 CA THR A 51 -2.381 -6.134 1.488 1.00 0.11 C ATOM 764 C THR A 51 -1.771 -5.588 0.201 1.00 0.09 C ATOM 765 O THR A 51 -1.644 -6.280 -0.790 1.00 0.09 O ATOM 766 CB THR A 51 -1.414 -7.153 2.098 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.954 -7.649 3.315 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.063 -6.486 2.362 1.00 0.23 C ATOM 0 H THR A 51 -3.633 -7.599 0.570 1.00 0.11 H new ATOM 0 HA THR A 51 -2.552 -5.311 2.182 1.00 0.11 H new ATOM 0 HB THR A 51 -1.273 -7.981 1.404 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.908 -7.837 3.197 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.623 -7.213 2.796 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.349 -6.114 1.424 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.197 -5.655 3.055 1.00 0.23 H new ATOM 776 N PHE A 52 -1.363 -4.348 0.225 1.00 0.07 N ATOM 777 CA PHE A 52 -0.720 -3.730 -0.968 1.00 0.07 C ATOM 778 C PHE A 52 0.790 -3.768 -0.749 1.00 0.07 C ATOM 779 O PHE A 52 1.255 -3.514 0.342 1.00 0.09 O ATOM 780 CB PHE A 52 -1.154 -2.262 -1.080 1.00 0.07 C ATOM 781 CG PHE A 52 -2.549 -2.160 -1.642 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.736 -2.059 -3.026 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.654 -2.147 -0.783 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.028 -1.943 -3.551 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.948 -2.035 -1.308 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.134 -1.931 -2.692 1.00 0.09 C ATOM 0 H PHE A 52 -1.450 -3.730 1.032 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.005 -4.266 -1.873 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.117 -1.791 -0.098 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.458 -1.720 -1.720 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.883 -2.071 -3.688 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.509 -2.223 0.285 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.172 -1.863 -4.618 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.801 -2.029 -0.646 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.131 -1.841 -3.097 1.00 0.09 H new ATOM 796 N THR A 53 1.574 -4.072 -1.752 1.00 0.07 N ATOM 797 CA THR A 53 3.057 -4.104 -1.568 1.00 0.08 C ATOM 798 C THR A 53 3.694 -3.295 -2.693 1.00 0.09 C ATOM 799 O THR A 53 3.375 -3.471 -3.853 1.00 0.13 O ATOM 800 CB THR A 53 3.554 -5.551 -1.631 1.00 0.10 C ATOM 801 OG1 THR A 53 2.934 -6.306 -0.599 1.00 0.14 O ATOM 802 CG2 THR A 53 5.071 -5.577 -1.444 1.00 0.12 C ATOM 0 H THR A 53 1.251 -4.300 -2.692 1.00 0.07 H new ATOM 0 HA THR A 53 3.325 -3.682 -0.600 1.00 0.08 H new ATOM 0 HB THR A 53 3.302 -5.983 -2.600 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.249 -7.233 -0.638 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.426 -6.607 -1.489 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.545 -4.995 -2.235 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.326 -5.147 -0.475 1.00 0.12 H new ATOM 810 N VAL A 54 4.593 -2.412 -2.353 1.00 0.09 N ATOM 811 CA VAL A 54 5.272 -1.573 -3.388 1.00 0.10 C ATOM 812 C VAL A 54 6.783 -1.801 -3.281 1.00 0.11 C ATOM 813 O VAL A 54 7.349 -1.731 -2.208 1.00 0.11 O ATOM 814 CB VAL A 54 4.923 -0.096 -3.142 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.703 0.449 -1.939 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.263 0.722 -4.389 1.00 0.12 C ATOM 0 H VAL A 54 4.890 -2.233 -1.394 1.00 0.09 H new ATOM 0 HA VAL A 54 4.940 -1.845 -4.390 1.00 0.10 H new ATOM 0 HB VAL A 54 3.857 -0.017 -2.929 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.443 1.496 -1.781 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.449 -0.127 -1.049 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.773 0.366 -2.131 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.016 1.769 -4.216 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.328 0.631 -4.605 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.688 0.349 -5.237 1.00 0.12 H new ATOM 826 N THR A 55 7.435 -2.096 -4.380 1.00 0.12 N ATOM 827 CA THR A 55 8.911 -2.355 -4.346 1.00 0.14 C ATOM 828 C THR A 55 9.643 -1.358 -5.247 1.00 0.14 C ATOM 829 O THR A 55 9.321 -1.202 -6.408 1.00 0.18 O ATOM 830 CB THR A 55 9.165 -3.775 -4.862 1.00 0.18 C ATOM 831 OG1 THR A 55 8.439 -4.701 -4.065 1.00 0.29 O ATOM 832 CG2 THR A 55 10.658 -4.099 -4.780 1.00 0.21 C ATOM 0 H THR A 55 7.007 -2.169 -5.303 1.00 0.12 H new ATOM 0 HA THR A 55 9.278 -2.245 -3.325 1.00 0.14 H new ATOM 0 HB THR A 55 8.839 -3.844 -5.900 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.598 -5.610 -4.394 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.832 -5.110 -5.148 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.218 -3.390 -5.389 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.989 -4.028 -3.744 1.00 0.21 H new ATOM 840 N GLU A 56 10.628 -0.679 -4.719 1.00 0.13 N ATOM 841 CA GLU A 56 11.382 0.310 -5.544 1.00 0.15 C ATOM 842 C GLU A 56 12.456 -0.421 -6.351 1.00 0.18 C ATOM 843 O GLU A 56 13.171 0.241 -7.086 1.00 1.12 O ATOM 844 CB GLU A 56 12.060 1.334 -4.629 1.00 0.18 C ATOM 845 CG GLU A 56 11.002 2.139 -3.872 1.00 0.22 C ATOM 846 CD GLU A 56 11.695 3.157 -2.963 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.902 3.068 -2.821 1.00 1.84 O ATOM 848 OE2 GLU A 56 11.007 4.011 -2.427 1.00 1.95 O ATOM 849 OXT GLU A 56 12.546 -1.631 -6.222 1.00 1.10 O ATOM 0 H GLU A 56 10.942 -0.767 -3.753 1.00 0.13 H new ATOM 0 HA GLU A 56 10.691 0.820 -6.216 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.716 0.825 -3.923 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.685 2.004 -5.219 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.345 2.651 -4.576 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.376 1.472 -3.279 1.00 0.22 H new TER 856 GLU A 56