USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 420 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 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.242 X(o=0.24,f=0.68) USER MOD Set 2.1: A 16 GLN :FLIP amide:sc= -0.772 F(o=-2.1!,f=-0.43) USER MOD Set 2.2: A 24 THR OG1 : rot -91:sc= 0.345 USER MOD Single : A 1 MET CE :methyl -145:sc= -1.86! (180deg=-3.96!) USER MOD Single : A 1 MET N :NH3+ 177:sc= 2.35 (180deg=2.29) USER MOD Single : A 4 THR OG1 : rot 75:sc= 0.596 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.0454 (180deg=-0.281) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -162:sc= 1.13 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -82:sc= 1.22 USER MOD Single : A 25 MET CE :methyl 153:sc= -0.0116 (180deg=-0.77) USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= -0.0262 (180deg=-0.19) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0839 USER MOD Single : A 35 ASN : amide:sc= -5.21! C(o=-5.2!,f=-5.4!) USER MOD Single : A 36 SER OG : rot -134:sc= 1.14 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.154 K(o=0.15,f=-1.2) USER MOD Single : A 39 LYS NZ :NH3+ -178:sc= 1.3 (180deg=1.22) USER MOD Single : A 47 ASN : amide:sc= -2.73 K(o=-2.7,f=-3.5) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 178:sc= 0.502 (180deg=0.49) USER MOD Single : A 60 LYS NZ :NH3+ -115:sc= 0.125 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.721 -9.983 -4.269 1.00 5.28 N ATOM 2 CA MET A 1 -6.539 -11.244 -3.510 1.00 5.50 C ATOM 3 C MET A 1 -7.886 -11.857 -3.115 1.00 5.05 C ATOM 4 O MET A 1 -8.053 -13.074 -3.175 1.00 5.82 O ATOM 5 CB MET A 1 -5.682 -11.021 -2.249 1.00 5.68 C ATOM 6 CG MET A 1 -6.421 -10.378 -1.084 1.00 5.70 C ATOM 7 SD MET A 1 -5.421 -10.312 0.418 1.00 6.67 S ATOM 8 CE MET A 1 -6.657 -9.839 1.623 1.00 7.40 C ATOM 0 H1 MET A 1 -5.791 -9.566 -4.478 1.00 5.28 H new ATOM 0 H2 MET A 1 -7.219 -10.183 -5.160 1.00 5.28 H new ATOM 0 H3 MET A 1 -7.281 -9.314 -3.702 1.00 5.28 H new ATOM 0 HA MET A 1 -6.018 -11.939 -4.169 1.00 5.50 H new ATOM 0 HB2 MET A 1 -5.283 -11.981 -1.923 1.00 5.68 H new ATOM 0 HB3 MET A 1 -4.830 -10.394 -2.511 1.00 5.68 H new ATOM 0 HG2 MET A 1 -6.721 -9.367 -1.362 1.00 5.70 H new ATOM 0 HG3 MET A 1 -7.335 -10.938 -0.884 1.00 5.70 H new ATOM 0 HE1 MET A 1 -6.206 -9.186 2.370 1.00 7.40 H new ATOM 0 HE2 MET A 1 -7.470 -9.312 1.123 1.00 7.40 H new ATOM 0 HE3 MET A 1 -7.049 -10.731 2.111 1.00 7.40 H new ATOM 18 N ASP A 2 -8.845 -11.010 -2.731 1.00 4.11 N ATOM 19 CA ASP A 2 -10.122 -11.475 -2.179 1.00 4.14 C ATOM 20 C ASP A 2 -11.074 -10.287 -1.937 1.00 3.60 C ATOM 21 O ASP A 2 -12.293 -10.434 -2.016 1.00 4.11 O ATOM 22 CB ASP A 2 -9.891 -12.326 -0.893 1.00 4.65 C ATOM 23 CG ASP A 2 -10.969 -12.144 0.150 1.00 4.95 C ATOM 24 OD1 ASP A 2 -10.918 -11.134 0.884 1.00 5.15 O ATOM 25 OD2 ASP A 2 -11.881 -12.996 0.223 1.00 5.34 O ATOM 0 H ASP A 2 -8.761 -9.995 -2.792 1.00 4.11 H new ATOM 0 HA ASP A 2 -10.605 -12.127 -2.907 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -9.837 -13.379 -1.168 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -8.927 -12.060 -0.459 1.00 4.65 H new ATOM 29 N GLU A 3 -10.497 -9.107 -1.678 1.00 3.12 N ATOM 30 CA GLU A 3 -11.221 -7.838 -1.672 1.00 3.24 C ATOM 31 C GLU A 3 -12.342 -7.730 -0.633 1.00 4.03 C ATOM 32 O GLU A 3 -13.244 -6.908 -0.794 1.00 4.38 O ATOM 33 CB GLU A 3 -11.755 -7.523 -3.071 1.00 2.84 C ATOM 34 CG GLU A 3 -10.666 -7.113 -4.055 1.00 2.76 C ATOM 35 CD GLU A 3 -9.683 -8.227 -4.361 1.00 3.28 C ATOM 36 OE1 GLU A 3 -8.709 -8.405 -3.593 1.00 3.70 O ATOM 37 OE2 GLU A 3 -9.887 -8.940 -5.363 1.00 3.72 O ATOM 0 H GLU A 3 -9.504 -9.010 -1.465 1.00 3.12 H new ATOM 0 HA GLU A 3 -10.485 -7.093 -1.370 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -12.275 -8.399 -3.459 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -12.490 -6.722 -2.999 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -11.131 -6.783 -4.984 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -10.123 -6.259 -3.650 1.00 2.76 H new ATOM 42 N THR A 4 -12.298 -8.518 0.440 1.00 4.66 N ATOM 43 CA THR A 4 -13.110 -8.172 1.623 1.00 5.58 C ATOM 44 C THR A 4 -12.497 -6.954 2.348 1.00 5.33 C ATOM 45 O THR A 4 -12.979 -6.511 3.390 1.00 6.06 O ATOM 46 CB THR A 4 -13.290 -9.354 2.614 1.00 6.42 C ATOM 47 OG1 THR A 4 -13.586 -10.553 1.888 1.00 6.48 O ATOM 48 CG2 THR A 4 -14.439 -9.075 3.577 1.00 7.49 C ATOM 0 H THR A 4 -11.737 -9.366 0.524 1.00 4.66 H new ATOM 0 HA THR A 4 -14.106 -7.924 1.256 1.00 5.58 H new ATOM 0 HB THR A 4 -12.364 -9.472 3.177 1.00 6.42 H new ATOM 0 HG1 THR A 4 -12.770 -10.884 1.457 1.00 6.48 H new ATOM 0 HG21 THR A 4 -14.550 -9.914 4.264 1.00 7.49 H new ATOM 0 HG22 THR A 4 -14.227 -8.168 4.143 1.00 7.49 H new ATOM 0 HG23 THR A 4 -15.362 -8.943 3.013 1.00 7.49 H new ATOM 56 N GLY A 5 -11.431 -6.414 1.767 1.00 4.43 N ATOM 57 CA GLY A 5 -10.828 -5.189 2.236 1.00 4.21 C ATOM 58 C GLY A 5 -10.329 -4.393 1.054 1.00 3.11 C ATOM 59 O GLY A 5 -9.584 -4.920 0.227 1.00 3.19 O ATOM 0 H GLY A 5 -10.966 -6.821 0.956 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -11.555 -4.606 2.801 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -10.003 -5.412 2.913 1.00 4.21 H new ATOM 63 N LYS A 6 -10.760 -3.151 0.938 1.00 2.42 N ATOM 64 CA LYS A 6 -10.432 -2.356 -0.234 1.00 1.61 C ATOM 65 C LYS A 6 -9.918 -0.974 0.133 1.00 1.49 C ATOM 66 O LYS A 6 -8.716 -0.765 0.194 1.00 2.26 O ATOM 67 CB LYS A 6 -11.639 -2.278 -1.170 1.00 0.85 C ATOM 68 CG LYS A 6 -11.392 -1.491 -2.453 1.00 1.00 C ATOM 69 CD LYS A 6 -10.124 -1.911 -3.168 1.00 1.21 C ATOM 70 CE LYS A 6 -10.237 -3.311 -3.763 1.00 1.55 C ATOM 71 NZ LYS A 6 -11.305 -3.398 -4.799 1.00 2.48 N ATOM 0 H LYS A 6 -11.333 -2.673 1.633 1.00 2.42 H new ATOM 0 HA LYS A 6 -9.617 -2.854 -0.759 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -11.946 -3.290 -1.433 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.471 -1.822 -0.633 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -12.241 -1.623 -3.123 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -11.335 -0.429 -2.216 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -9.903 -1.197 -3.961 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.288 -1.881 -2.470 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -9.281 -3.595 -4.204 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -10.446 -4.026 -2.967 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -11.174 -4.263 -5.361 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -12.236 -3.423 -4.336 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -11.251 -2.568 -5.424 1.00 2.48 H new ATOM 81 N GLU A 7 -10.832 -0.036 0.306 1.00 0.78 N ATOM 82 CA GLU A 7 -10.513 1.342 0.717 1.00 0.62 C ATOM 83 C GLU A 7 -9.831 2.149 -0.401 1.00 0.44 C ATOM 84 O GLU A 7 -10.155 3.320 -0.601 1.00 0.47 O ATOM 85 CB GLU A 7 -9.653 1.372 1.996 1.00 0.63 C ATOM 86 CG GLU A 7 -10.458 1.358 3.283 1.00 0.76 C ATOM 87 CD GLU A 7 -9.586 1.501 4.520 1.00 1.63 C ATOM 88 OE1 GLU A 7 -8.860 0.544 4.859 1.00 2.15 O ATOM 89 OE2 GLU A 7 -9.627 2.575 5.158 1.00 2.48 O ATOM 0 H GLU A 7 -11.829 -0.199 0.167 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.469 1.819 0.932 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -8.982 0.513 1.990 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.028 2.265 1.980 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -11.186 2.169 3.261 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -11.020 0.426 3.345 1.00 0.76 H new ATOM 94 N LEU A 8 -8.919 1.503 -1.135 1.00 0.38 N ATOM 95 CA LEU A 8 -8.103 2.147 -2.173 1.00 0.31 C ATOM 96 C LEU A 8 -7.151 3.193 -1.586 1.00 0.29 C ATOM 97 O LEU A 8 -7.573 4.171 -0.964 1.00 0.42 O ATOM 98 CB LEU A 8 -8.971 2.787 -3.265 1.00 0.33 C ATOM 99 CG LEU A 8 -9.743 1.811 -4.159 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.680 2.573 -5.085 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.784 0.955 -4.975 1.00 0.65 C ATOM 0 H LEU A 8 -8.724 0.508 -1.025 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.506 1.356 -2.626 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.686 3.457 -2.788 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.331 3.402 -3.898 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.334 1.155 -3.520 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -11.222 1.868 -5.715 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.390 3.149 -4.491 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -10.100 3.249 -5.714 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.353 0.269 -5.603 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -8.169 1.598 -5.605 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.143 0.385 -4.303 1.00 0.65 H new ATOM 112 N VAL A 9 -5.859 2.988 -1.792 1.00 0.16 N ATOM 113 CA VAL A 9 -4.869 3.955 -1.352 1.00 0.14 C ATOM 114 C VAL A 9 -4.020 4.428 -2.512 1.00 0.12 C ATOM 115 O VAL A 9 -3.722 3.676 -3.442 1.00 0.15 O ATOM 116 CB VAL A 9 -3.949 3.425 -0.232 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.644 3.507 1.114 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.503 1.998 -0.513 1.00 0.15 C ATOM 0 H VAL A 9 -5.475 2.166 -2.258 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.438 4.789 -0.941 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.061 4.056 -0.205 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.979 3.129 1.890 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.900 4.545 1.329 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.553 2.907 1.091 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.856 1.653 0.294 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.377 1.350 -0.579 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.956 1.967 -1.455 1.00 0.15 H new ATOM 128 N LEU A 10 -3.647 5.689 -2.448 1.00 0.11 N ATOM 129 CA LEU A 10 -2.840 6.309 -3.473 1.00 0.10 C ATOM 130 C LEU A 10 -1.393 6.406 -3.010 1.00 0.08 C ATOM 131 O LEU A 10 -1.113 6.961 -1.945 1.00 0.10 O ATOM 132 CB LEU A 10 -3.414 7.693 -3.793 1.00 0.12 C ATOM 133 CG LEU A 10 -2.419 8.716 -4.332 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.100 8.426 -5.789 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.954 10.127 -4.160 1.00 0.17 C ATOM 0 H LEU A 10 -3.897 6.313 -1.681 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.859 5.704 -4.379 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.215 7.574 -4.523 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.866 8.096 -2.887 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.495 8.637 -3.759 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.389 9.164 -6.160 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.667 7.430 -5.875 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.015 8.476 -6.379 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.229 10.841 -4.551 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.893 10.229 -4.704 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.124 10.325 -3.102 1.00 0.17 H new ATOM 146 N ALA A 11 -0.484 5.839 -3.792 1.00 0.07 N ATOM 147 CA ALA A 11 0.935 5.903 -3.478 1.00 0.08 C ATOM 148 C ALA A 11 1.465 7.318 -3.695 1.00 0.08 C ATOM 149 O ALA A 11 1.449 7.827 -4.816 1.00 0.10 O ATOM 150 CB ALA A 11 1.704 4.895 -4.326 1.00 0.10 C ATOM 0 H ALA A 11 -0.705 5.330 -4.648 1.00 0.07 H new ATOM 0 HA ALA A 11 1.078 5.648 -2.428 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.765 4.950 -4.084 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.337 3.890 -4.119 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.560 5.123 -5.382 1.00 0.10 H new ATOM 156 N LEU A 12 1.916 7.958 -2.623 1.00 0.11 N ATOM 157 CA LEU A 12 2.400 9.334 -2.703 1.00 0.11 C ATOM 158 C LEU A 12 3.841 9.375 -3.151 1.00 0.11 C ATOM 159 O LEU A 12 4.237 10.227 -3.951 1.00 0.11 O ATOM 160 CB LEU A 12 2.299 10.019 -1.343 1.00 0.15 C ATOM 161 CG LEU A 12 0.894 10.072 -0.746 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.933 10.708 0.630 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.045 10.837 -1.664 1.00 0.15 C ATOM 0 H LEU A 12 1.957 7.549 -1.690 1.00 0.11 H new ATOM 0 HA LEU A 12 1.777 9.855 -3.429 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.955 9.501 -0.643 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.675 11.038 -1.438 1.00 0.15 H new ATOM 0 HG LEU A 12 0.518 9.054 -0.646 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.074 10.740 1.045 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.576 10.120 1.285 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.325 11.722 0.551 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.042 10.865 -1.223 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.323 11.855 -1.795 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.091 10.341 -2.633 1.00 0.15 H new ATOM 174 N TYR A 13 4.624 8.457 -2.621 1.00 0.14 N ATOM 175 CA TYR A 13 6.044 8.425 -2.877 1.00 0.13 C ATOM 176 C TYR A 13 6.413 7.054 -3.424 1.00 0.15 C ATOM 177 O TYR A 13 5.752 6.066 -3.097 1.00 0.21 O ATOM 178 CB TYR A 13 6.821 8.705 -1.584 1.00 0.15 C ATOM 179 CG TYR A 13 6.181 9.746 -0.687 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.952 11.044 -1.129 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.805 9.423 0.605 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.369 11.985 -0.304 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.223 10.357 1.437 1.00 0.25 C ATOM 184 CZ TYR A 13 5.008 11.637 0.978 1.00 0.24 C ATOM 185 OH TYR A 13 4.430 12.574 1.803 1.00 0.28 O ATOM 0 H TYR A 13 4.292 7.716 -2.003 1.00 0.14 H new ATOM 0 HA TYR A 13 6.303 9.193 -3.606 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.923 7.774 -1.026 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.828 9.034 -1.842 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.235 11.321 -2.134 1.00 0.20 H new ATOM 0 HD2 TYR A 13 5.970 8.420 0.969 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.197 12.989 -0.663 1.00 0.23 H new ATOM 0 HE2 TYR A 13 4.938 10.086 2.443 1.00 0.25 H new ATOM 0 HH TYR A 13 4.234 12.168 2.673 1.00 0.28 H new ATOM 194 N ASP A 14 7.431 6.990 -4.263 1.00 0.15 N ATOM 195 CA ASP A 14 7.884 5.715 -4.790 1.00 0.17 C ATOM 196 C ASP A 14 8.563 4.923 -3.679 1.00 0.15 C ATOM 197 O ASP A 14 9.320 5.480 -2.881 1.00 0.27 O ATOM 198 CB ASP A 14 8.827 5.921 -5.983 1.00 0.24 C ATOM 199 CG ASP A 14 10.159 6.540 -5.604 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.196 7.752 -5.297 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.178 5.822 -5.629 1.00 1.47 O ATOM 0 H ASP A 14 7.957 7.800 -4.592 1.00 0.15 H new ATOM 0 HA ASP A 14 7.025 5.149 -5.151 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.006 4.959 -6.464 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.336 6.558 -6.718 1.00 0.24 H new ATOM 205 N TYR A 15 8.270 3.636 -3.607 1.00 0.10 N ATOM 206 CA TYR A 15 8.745 2.820 -2.503 1.00 0.10 C ATOM 207 C TYR A 15 9.418 1.555 -2.997 1.00 0.11 C ATOM 208 O TYR A 15 8.843 0.790 -3.777 1.00 0.18 O ATOM 209 CB TYR A 15 7.583 2.451 -1.578 1.00 0.10 C ATOM 210 CG TYR A 15 8.019 1.751 -0.309 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.792 2.400 0.646 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.653 0.437 -0.069 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.192 1.753 1.800 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.045 -0.217 1.077 1.00 0.17 C ATOM 215 CZ TYR A 15 8.824 0.490 2.033 1.00 0.19 C ATOM 216 OH TYR A 15 9.210 -0.215 3.151 1.00 0.22 O ATOM 0 H TYR A 15 7.708 3.136 -4.296 1.00 0.10 H new ATOM 0 HA TYR A 15 9.479 3.408 -1.952 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.037 3.357 -1.314 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.889 1.807 -2.119 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.085 3.427 0.484 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.048 -0.085 -0.796 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.807 2.273 2.519 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.766 -1.247 1.246 1.00 0.17 H new ATOM 0 HH TYR A 15 9.083 -1.174 2.993 1.00 0.22 H new ATOM 225 N GLN A 16 10.638 1.341 -2.541 1.00 0.17 N ATOM 226 CA GLN A 16 11.348 0.114 -2.821 1.00 0.19 C ATOM 227 C GLN A 16 11.334 -0.780 -1.587 1.00 0.19 C ATOM 228 O GLN A 16 11.939 -0.454 -0.564 1.00 0.24 O ATOM 229 CB GLN A 16 12.784 0.410 -3.262 1.00 0.25 C ATOM 230 CG GLN A 16 13.578 -0.828 -3.651 1.00 0.78 C ATOM 231 CD GLN A 16 12.819 -1.730 -4.606 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.100 -2.699 -4.057 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 12.883 -1.563 -5.825 1.00 0.45 N flip ATOM 0 H GLN A 16 11.158 2.008 -1.971 1.00 0.17 H new ATOM 0 HA GLN A 16 10.849 -0.407 -3.638 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.759 1.095 -4.110 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.304 0.923 -2.453 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.517 -0.523 -4.113 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.833 -1.389 -2.752 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.448 -0.805 -6.207 1.00 0.45 H new ATOM 0 HE22 GLN A 16 12.371 -2.183 -6.452 1.00 0.45 H new ATOM 240 N GLU A 17 10.606 -1.887 -1.693 1.00 0.19 N ATOM 241 CA GLU A 17 10.526 -2.888 -0.630 1.00 0.21 C ATOM 242 C GLU A 17 11.919 -3.275 -0.134 1.00 0.29 C ATOM 243 O GLU A 17 12.827 -3.518 -0.934 1.00 0.33 O ATOM 244 CB GLU A 17 9.782 -4.130 -1.146 1.00 0.20 C ATOM 245 CG GLU A 17 10.499 -4.860 -2.274 1.00 0.24 C ATOM 246 CD GLU A 17 9.648 -5.919 -2.951 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.757 -5.549 -3.734 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.852 -7.124 -2.671 1.00 0.48 O ATOM 0 H GLU A 17 10.053 -2.117 -2.519 1.00 0.19 H new ATOM 0 HA GLU A 17 9.978 -2.460 0.209 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.633 -4.822 -0.317 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.793 -3.830 -1.493 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.820 -4.133 -3.020 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.400 -5.329 -1.877 1.00 0.24 H new ATOM 253 N LYS A 18 12.094 -3.310 1.180 1.00 0.35 N ATOM 254 CA LYS A 18 13.373 -3.704 1.767 1.00 0.46 C ATOM 255 C LYS A 18 13.347 -5.174 2.170 1.00 0.44 C ATOM 256 O LYS A 18 14.371 -5.746 2.543 1.00 0.57 O ATOM 257 CB LYS A 18 13.732 -2.834 2.991 1.00 0.58 C ATOM 258 CG LYS A 18 14.050 -1.365 2.686 1.00 1.30 C ATOM 259 CD LYS A 18 14.291 -0.577 3.964 1.00 1.26 C ATOM 260 CE LYS A 18 14.671 0.866 3.669 1.00 2.20 C ATOM 261 NZ LYS A 18 15.014 1.612 4.909 1.00 3.04 N ATOM 0 H LYS A 18 11.371 -3.072 1.859 1.00 0.35 H new ATOM 0 HA LYS A 18 14.139 -3.552 1.006 1.00 0.46 H new ATOM 0 HB2 LYS A 18 12.901 -2.869 3.696 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.593 -3.278 3.491 1.00 0.58 H new ATOM 0 HG2 LYS A 18 14.932 -1.306 2.048 1.00 1.30 H new ATOM 0 HG3 LYS A 18 13.224 -0.919 2.131 1.00 1.30 H new ATOM 0 HD2 LYS A 18 13.392 -0.598 4.580 1.00 1.26 H new ATOM 0 HD3 LYS A 18 15.084 -1.052 4.541 1.00 1.26 H new ATOM 0 HE2 LYS A 18 15.521 0.886 2.986 1.00 2.20 H new ATOM 0 HE3 LYS A 18 13.844 1.363 3.163 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 15.267 2.591 4.666 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 14.195 1.615 5.550 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 15.820 1.152 5.379 1.00 3.04 H new ATOM 271 N SER A 19 12.177 -5.786 2.079 1.00 0.39 N ATOM 272 CA SER A 19 12.006 -7.183 2.430 1.00 0.40 C ATOM 273 C SER A 19 10.889 -7.777 1.571 1.00 0.36 C ATOM 274 O SER A 19 10.006 -7.045 1.133 1.00 0.29 O ATOM 275 CB SER A 19 11.676 -7.305 3.926 1.00 0.42 C ATOM 276 OG SER A 19 10.455 -6.658 4.241 1.00 0.85 O ATOM 0 H SER A 19 11.323 -5.328 1.761 1.00 0.39 H new ATOM 0 HA SER A 19 12.927 -7.734 2.241 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.613 -8.358 4.202 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.483 -6.869 4.515 1.00 0.42 H new ATOM 0 HG SER A 19 10.614 -5.698 4.356 1.00 0.85 H new ATOM 281 N PRO A 20 10.917 -9.094 1.292 1.00 0.45 N ATOM 282 CA PRO A 20 9.876 -9.754 0.478 1.00 0.48 C ATOM 283 C PRO A 20 8.475 -9.694 1.105 1.00 0.42 C ATOM 284 O PRO A 20 7.496 -10.133 0.500 1.00 0.66 O ATOM 285 CB PRO A 20 10.355 -11.206 0.377 1.00 0.62 C ATOM 286 CG PRO A 20 11.325 -11.378 1.496 1.00 0.63 C ATOM 287 CD PRO A 20 11.973 -10.038 1.695 1.00 0.56 C ATOM 0 HA PRO A 20 9.762 -9.256 -0.485 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.522 -11.903 0.468 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.827 -11.398 -0.586 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.818 -11.705 2.404 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.068 -12.138 1.254 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.276 -9.886 2.731 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.868 -9.928 1.082 1.00 0.56 H new ATOM 292 N ALA A 21 8.386 -9.167 2.324 1.00 0.28 N ATOM 293 CA ALA A 21 7.101 -8.955 2.977 1.00 0.24 C ATOM 294 C ALA A 21 6.549 -7.577 2.617 1.00 0.20 C ATOM 295 O ALA A 21 5.378 -7.277 2.852 1.00 0.28 O ATOM 296 CB ALA A 21 7.240 -9.098 4.486 1.00 0.27 C ATOM 0 H ALA A 21 9.192 -8.879 2.879 1.00 0.28 H new ATOM 0 HA ALA A 21 6.401 -9.713 2.625 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.271 -8.936 4.958 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.598 -10.100 4.725 1.00 0.27 H new ATOM 0 HB3 ALA A 21 7.952 -8.360 4.857 1.00 0.27 H new ATOM 302 N GLU A 22 7.418 -6.748 2.052 1.00 0.13 N ATOM 303 CA GLU A 22 7.049 -5.430 1.560 1.00 0.13 C ATOM 304 C GLU A 22 6.764 -5.512 0.071 1.00 0.16 C ATOM 305 O GLU A 22 6.990 -6.554 -0.547 1.00 0.26 O ATOM 306 CB GLU A 22 8.185 -4.440 1.809 1.00 0.15 C ATOM 307 CG GLU A 22 8.390 -4.099 3.266 1.00 0.19 C ATOM 308 CD GLU A 22 9.757 -3.505 3.534 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.113 -2.508 2.872 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.469 -4.010 4.422 1.00 0.47 O ATOM 0 H GLU A 22 8.404 -6.974 1.922 1.00 0.13 H new ATOM 0 HA GLU A 22 6.159 -5.087 2.087 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.110 -4.855 1.409 1.00 0.15 H new ATOM 0 HB3 GLU A 22 7.982 -3.523 1.256 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.622 -3.393 3.583 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.264 -4.999 3.868 1.00 0.19 H new ATOM 315 N VAL A 23 6.270 -4.434 -0.515 1.00 0.15 N ATOM 316 CA VAL A 23 6.059 -4.418 -1.956 1.00 0.20 C ATOM 317 C VAL A 23 6.665 -3.169 -2.590 1.00 0.16 C ATOM 318 O VAL A 23 6.749 -2.109 -1.965 1.00 0.19 O ATOM 319 CB VAL A 23 4.559 -4.523 -2.344 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.801 -5.415 -1.386 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.898 -3.161 -2.435 1.00 0.96 C ATOM 0 H VAL A 23 6.012 -3.575 -0.029 1.00 0.15 H new ATOM 0 HA VAL A 23 6.566 -5.302 -2.343 1.00 0.20 H new ATOM 0 HB VAL A 23 4.524 -4.976 -3.335 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.755 -5.466 -1.687 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.233 -6.416 -1.402 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.869 -5.007 -0.378 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.850 -3.283 -2.709 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.965 -2.659 -1.470 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.403 -2.561 -3.192 1.00 0.96 H new ATOM 331 N THR A 24 7.122 -3.318 -3.819 1.00 0.17 N ATOM 332 CA THR A 24 7.613 -2.197 -4.600 1.00 0.16 C ATOM 333 C THR A 24 6.444 -1.483 -5.273 1.00 0.13 C ATOM 334 O THR A 24 5.667 -2.106 -6.000 1.00 0.16 O ATOM 335 CB THR A 24 8.610 -2.665 -5.680 1.00 0.23 C ATOM 336 OG1 THR A 24 9.614 -3.501 -5.090 1.00 0.29 O ATOM 337 CG2 THR A 24 9.275 -1.479 -6.364 1.00 0.24 C ATOM 0 H THR A 24 7.164 -4.215 -4.303 1.00 0.17 H new ATOM 0 HA THR A 24 8.127 -1.515 -3.923 1.00 0.16 H new ATOM 0 HB THR A 24 8.055 -3.230 -6.429 1.00 0.23 H new ATOM 0 HG1 THR A 24 10.372 -2.950 -4.804 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.972 -1.839 -7.120 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.514 -0.859 -6.838 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.815 -0.888 -5.624 1.00 0.24 H new ATOM 345 N MET A 25 6.321 -0.187 -5.036 1.00 0.12 N ATOM 346 CA MET A 25 5.221 0.581 -5.602 1.00 0.12 C ATOM 347 C MET A 25 5.732 1.899 -6.168 1.00 0.11 C ATOM 348 O MET A 25 6.727 2.451 -5.689 1.00 0.15 O ATOM 349 CB MET A 25 4.139 0.856 -4.547 1.00 0.12 C ATOM 350 CG MET A 25 4.559 1.865 -3.483 1.00 0.10 C ATOM 351 SD MET A 25 3.287 2.146 -2.240 1.00 0.14 S ATOM 352 CE MET A 25 4.089 3.376 -1.215 1.00 0.15 C ATOM 0 H MET A 25 6.965 0.354 -4.459 1.00 0.12 H new ATOM 0 HA MET A 25 4.780 -0.009 -6.405 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.242 1.221 -5.047 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.873 -0.082 -4.060 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.466 1.512 -2.993 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.804 2.812 -3.964 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.333 3.991 -0.726 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.697 2.879 -0.459 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.725 4.007 -1.835 1.00 0.15 H new ATOM 360 N LYS A 26 5.063 2.389 -7.196 1.00 0.14 N ATOM 361 CA LYS A 26 5.384 3.681 -7.770 1.00 0.18 C ATOM 362 C LYS A 26 4.293 4.680 -7.433 1.00 0.15 C ATOM 363 O LYS A 26 3.108 4.353 -7.456 1.00 0.17 O ATOM 364 CB LYS A 26 5.560 3.576 -9.288 1.00 0.29 C ATOM 365 CG LYS A 26 6.932 3.077 -9.717 1.00 1.03 C ATOM 366 CD LYS A 26 7.986 4.170 -9.596 1.00 0.91 C ATOM 367 CE LYS A 26 9.375 3.648 -9.928 1.00 1.19 C ATOM 368 NZ LYS A 26 9.443 3.032 -11.282 1.00 1.82 N ATOM 0 H LYS A 26 4.289 1.907 -7.652 1.00 0.14 H new ATOM 0 HA LYS A 26 6.327 4.025 -7.344 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.799 2.905 -9.686 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.385 4.556 -9.733 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.219 2.224 -9.102 1.00 1.03 H new ATOM 0 HG3 LYS A 26 6.887 2.726 -10.748 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.736 4.993 -10.266 1.00 0.91 H new ATOM 0 HD3 LYS A 26 7.980 4.571 -8.583 1.00 0.91 H new ATOM 0 HE2 LYS A 26 10.092 4.467 -9.868 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.671 2.911 -9.182 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.436 2.846 -11.529 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 8.913 2.137 -11.283 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.028 3.682 -11.980 1.00 1.82 H new ATOM 378 N LYS A 27 4.702 5.884 -7.080 1.00 0.16 N ATOM 379 CA LYS A 27 3.759 6.935 -6.736 1.00 0.14 C ATOM 380 C LYS A 27 2.833 7.237 -7.909 1.00 0.13 C ATOM 381 O LYS A 27 3.238 7.180 -9.072 1.00 0.15 O ATOM 382 CB LYS A 27 4.495 8.199 -6.278 1.00 0.17 C ATOM 383 CG LYS A 27 4.937 9.133 -7.396 1.00 0.20 C ATOM 384 CD LYS A 27 6.073 8.560 -8.233 1.00 0.36 C ATOM 385 CE LYS A 27 6.523 9.540 -9.303 1.00 0.94 C ATOM 386 NZ LYS A 27 7.587 8.975 -10.172 1.00 1.04 N ATOM 0 H LYS A 27 5.682 6.160 -7.023 1.00 0.16 H new ATOM 0 HA LYS A 27 3.147 6.583 -5.906 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.846 8.752 -5.599 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.374 7.901 -5.706 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.086 9.344 -8.044 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.253 10.083 -6.965 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.915 8.314 -7.586 1.00 0.36 H new ATOM 0 HD3 LYS A 27 5.749 7.631 -8.702 1.00 0.36 H new ATOM 0 HE2 LYS A 27 5.668 9.823 -9.917 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.890 10.450 -8.828 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 7.862 9.679 -10.886 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.414 8.729 -9.592 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 7.230 8.121 -10.647 1.00 1.04 H new ATOM 396 N GLY A 28 1.589 7.540 -7.592 1.00 0.13 N ATOM 397 CA GLY A 28 0.596 7.773 -8.617 1.00 0.15 C ATOM 398 C GLY A 28 -0.294 6.567 -8.820 1.00 0.14 C ATOM 399 O GLY A 28 -1.458 6.700 -9.204 1.00 0.21 O ATOM 0 H GLY A 28 1.245 7.630 -6.636 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.014 8.633 -8.343 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.093 8.020 -9.555 1.00 0.15 H new ATOM 403 N ASP A 29 0.251 5.387 -8.554 1.00 0.13 N ATOM 404 CA ASP A 29 -0.497 4.144 -8.703 1.00 0.14 C ATOM 405 C ASP A 29 -1.555 4.009 -7.613 1.00 0.13 C ATOM 406 O ASP A 29 -1.355 4.448 -6.479 1.00 0.20 O ATOM 407 CB ASP A 29 0.445 2.935 -8.660 1.00 0.18 C ATOM 408 CG ASP A 29 1.217 2.735 -9.950 1.00 0.52 C ATOM 409 OD1 ASP A 29 2.194 3.478 -10.179 1.00 0.87 O ATOM 410 OD2 ASP A 29 0.863 1.834 -10.739 1.00 0.77 O ATOM 0 H ASP A 29 1.211 5.264 -8.233 1.00 0.13 H new ATOM 0 HA ASP A 29 -0.994 4.172 -9.672 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.150 3.060 -7.838 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.136 2.037 -8.448 1.00 0.18 H new ATOM 414 N ILE A 30 -2.680 3.402 -7.968 1.00 0.11 N ATOM 415 CA ILE A 30 -3.764 3.176 -7.022 1.00 0.11 C ATOM 416 C ILE A 30 -3.716 1.738 -6.523 1.00 0.11 C ATOM 417 O ILE A 30 -3.883 0.796 -7.304 1.00 0.18 O ATOM 418 CB ILE A 30 -5.145 3.443 -7.665 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.166 4.812 -8.357 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.250 3.348 -6.618 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.812 5.969 -7.446 1.00 0.30 C ATOM 0 H ILE A 30 -2.866 3.056 -8.909 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.632 3.870 -6.192 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.325 2.679 -8.422 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.468 4.795 -9.194 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.159 4.982 -8.774 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.214 3.539 -7.089 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.251 2.350 -6.180 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.075 4.087 -5.836 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.849 6.901 -8.010 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.524 6.015 -6.622 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.807 5.825 -7.049 1.00 0.30 H new ATOM 432 N LEU A 31 -3.477 1.565 -5.233 1.00 0.11 N ATOM 433 CA LEU A 31 -3.317 0.234 -4.666 1.00 0.11 C ATOM 434 C LEU A 31 -4.568 -0.160 -3.889 1.00 0.12 C ATOM 435 O LEU A 31 -5.371 0.696 -3.515 1.00 0.15 O ATOM 436 CB LEU A 31 -2.115 0.164 -3.716 1.00 0.12 C ATOM 437 CG LEU A 31 -0.966 1.149 -3.963 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.185 0.809 -3.042 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.488 1.130 -5.406 1.00 0.14 C ATOM 0 H LEU A 31 -3.390 2.326 -4.560 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.152 -0.452 -5.497 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.479 0.318 -2.700 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.709 -0.846 -3.760 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.338 2.153 -3.758 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.006 1.506 -3.213 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.144 0.883 -2.006 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.524 -0.207 -3.243 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.326 1.844 -5.529 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.135 0.130 -5.659 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.312 1.402 -6.066 1.00 0.14 H new ATOM 450 N THR A 32 -4.726 -1.448 -3.646 1.00 0.14 N ATOM 451 CA THR A 32 -5.801 -1.933 -2.796 1.00 0.17 C ATOM 452 C THR A 32 -5.322 -2.025 -1.353 1.00 0.14 C ATOM 453 O THR A 32 -4.243 -2.553 -1.086 1.00 0.16 O ATOM 454 CB THR A 32 -6.313 -3.310 -3.264 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.868 -3.192 -4.579 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.366 -3.865 -2.313 1.00 0.28 C ATOM 0 H THR A 32 -4.124 -2.179 -4.025 1.00 0.14 H new ATOM 0 HA THR A 32 -6.626 -1.224 -2.864 1.00 0.17 H new ATOM 0 HB THR A 32 -5.470 -4.000 -3.275 1.00 0.25 H new ATOM 0 HG1 THR A 32 -7.192 -4.068 -4.877 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.705 -4.836 -2.673 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.935 -3.977 -1.318 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.212 -3.179 -2.267 1.00 0.28 H new ATOM 464 N LEU A 33 -6.110 -1.492 -0.432 1.00 0.14 N ATOM 465 CA LEU A 33 -5.750 -1.502 0.968 1.00 0.15 C ATOM 466 C LEU A 33 -6.315 -2.739 1.654 1.00 0.16 C ATOM 467 O LEU A 33 -7.520 -2.963 1.678 1.00 0.30 O ATOM 468 CB LEU A 33 -6.259 -0.248 1.669 1.00 0.21 C ATOM 469 CG LEU A 33 -5.248 0.474 2.549 1.00 0.23 C ATOM 470 CD1 LEU A 33 -5.968 1.433 3.465 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.401 -0.499 3.347 1.00 0.21 C ATOM 0 H LEU A 33 -7.005 -1.047 -0.635 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.662 -1.522 1.034 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -6.617 0.449 0.911 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.118 -0.520 2.283 1.00 0.21 H new ATOM 0 HG LEU A 33 -4.570 1.032 1.903 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.243 1.949 4.094 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -6.516 2.163 2.869 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.666 0.881 4.094 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.692 0.055 3.962 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.045 -1.101 3.988 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -3.856 -1.152 2.665 1.00 0.21 H new ATOM 482 N LEU A 34 -5.423 -3.520 2.214 1.00 0.10 N ATOM 483 CA LEU A 34 -5.762 -4.782 2.839 1.00 0.11 C ATOM 484 C LEU A 34 -5.803 -4.652 4.360 1.00 0.13 C ATOM 485 O LEU A 34 -6.536 -5.373 5.038 1.00 0.23 O ATOM 486 CB LEU A 34 -4.724 -5.818 2.417 1.00 0.12 C ATOM 487 CG LEU A 34 -4.682 -6.107 0.910 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.577 -7.095 0.584 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.023 -6.628 0.411 1.00 0.17 C ATOM 0 H LEU A 34 -4.428 -3.297 2.251 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.756 -5.093 2.516 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.739 -5.476 2.735 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.924 -6.750 2.946 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.472 -5.168 0.398 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.565 -7.286 -0.489 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.616 -6.681 0.890 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.755 -8.029 1.117 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.962 -6.823 -0.660 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.272 -7.551 0.935 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.796 -5.883 0.600 1.00 0.17 H new ATOM 500 N ASN A 35 -5.007 -3.737 4.891 1.00 0.10 N ATOM 501 CA ASN A 35 -4.954 -3.509 6.332 1.00 0.13 C ATOM 502 C ASN A 35 -4.621 -2.061 6.642 1.00 0.15 C ATOM 503 O ASN A 35 -3.645 -1.517 6.125 1.00 0.16 O ATOM 504 CB ASN A 35 -3.922 -4.438 6.987 1.00 0.15 C ATOM 505 CG ASN A 35 -3.178 -3.794 8.150 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.599 -3.880 9.299 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.082 -3.106 7.853 1.00 0.18 N ATOM 0 H ASN A 35 -4.386 -3.138 4.347 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.939 -3.731 6.742 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.427 -5.337 7.342 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.200 -4.754 6.234 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.564 -2.629 8.591 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.758 -3.054 6.887 1.00 0.18 H new ATOM 513 N SER A 36 -5.438 -1.447 7.483 1.00 0.20 N ATOM 514 CA SER A 36 -5.177 -0.103 7.963 1.00 0.24 C ATOM 515 C SER A 36 -5.360 -0.033 9.477 1.00 0.31 C ATOM 516 O SER A 36 -5.408 1.051 10.060 1.00 0.41 O ATOM 517 CB SER A 36 -6.106 0.887 7.262 1.00 0.29 C ATOM 518 OG SER A 36 -7.442 0.402 7.231 1.00 0.74 O ATOM 0 H SER A 36 -6.294 -1.864 7.849 1.00 0.20 H new ATOM 0 HA SER A 36 -4.145 0.161 7.733 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.076 1.846 7.778 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.756 1.061 6.245 1.00 0.29 H new ATOM 0 HG SER A 36 -7.812 0.520 6.331 1.00 0.74 H new ATOM 523 N THR A 37 -5.463 -1.198 10.107 1.00 0.30 N ATOM 524 CA THR A 37 -5.633 -1.269 11.551 1.00 0.38 C ATOM 525 C THR A 37 -4.275 -1.215 12.251 1.00 0.38 C ATOM 526 O THR A 37 -4.178 -0.843 13.421 1.00 0.49 O ATOM 527 CB THR A 37 -6.412 -2.539 11.975 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.559 -2.583 13.399 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.721 -3.807 11.493 1.00 0.41 C ATOM 0 H THR A 37 -5.432 -2.104 9.640 1.00 0.30 H new ATOM 0 HA THR A 37 -6.223 -0.405 11.857 1.00 0.38 H new ATOM 0 HB THR A 37 -7.396 -2.489 11.510 1.00 0.43 H new ATOM 0 HG1 THR A 37 -7.054 -3.390 13.652 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.296 -4.677 11.809 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.652 -3.793 10.405 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.719 -3.860 11.919 1.00 0.41 H new ATOM 537 N ASN A 38 -3.226 -1.584 11.525 1.00 0.35 N ATOM 538 CA ASN A 38 -1.872 -1.465 12.040 1.00 0.36 C ATOM 539 C ASN A 38 -1.430 -0.011 11.937 1.00 0.41 C ATOM 540 O ASN A 38 -1.668 0.638 10.924 1.00 0.61 O ATOM 541 CB ASN A 38 -0.914 -2.368 11.258 1.00 0.33 C ATOM 542 CG ASN A 38 0.446 -2.485 11.917 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.592 -2.269 13.119 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.448 -2.852 11.139 1.00 0.35 N ATOM 0 H ASN A 38 -3.289 -1.966 10.582 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.854 -1.781 13.083 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.354 -3.361 11.162 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.792 -1.974 10.249 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.383 -2.965 11.531 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.287 -3.022 10.146 1.00 0.35 H new ATOM 550 N LYS A 39 -0.803 0.501 12.983 1.00 0.39 N ATOM 551 CA LYS A 39 -0.460 1.919 13.033 1.00 0.49 C ATOM 552 C LYS A 39 0.817 2.220 12.246 1.00 0.43 C ATOM 553 O LYS A 39 1.108 3.380 11.953 1.00 0.51 O ATOM 554 CB LYS A 39 -0.303 2.386 14.488 1.00 0.64 C ATOM 555 CG LYS A 39 1.043 2.051 15.112 1.00 0.69 C ATOM 556 CD LYS A 39 1.108 2.495 16.560 1.00 0.97 C ATOM 557 CE LYS A 39 2.524 2.404 17.102 1.00 1.29 C ATOM 558 NZ LYS A 39 3.103 1.046 16.945 1.00 1.87 N ATOM 0 H LYS A 39 -0.522 -0.035 13.804 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.279 2.468 12.568 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.450 3.465 14.529 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.092 1.934 15.089 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.216 0.977 15.051 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.839 2.535 14.546 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.749 3.521 16.645 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.445 1.875 17.163 1.00 0.97 H new ATOM 0 HE2 LYS A 39 3.155 3.127 16.586 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.525 2.677 18.157 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.056 1.025 17.360 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 2.499 0.353 17.431 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 3.160 0.808 15.934 1.00 1.87 H new ATOM 568 N ASP A 40 1.566 1.183 11.896 1.00 0.36 N ATOM 569 CA ASP A 40 2.858 1.373 11.245 1.00 0.39 C ATOM 570 C ASP A 40 2.847 0.832 9.823 1.00 0.31 C ATOM 571 O ASP A 40 2.860 1.588 8.854 1.00 0.36 O ATOM 572 CB ASP A 40 3.976 0.700 12.050 1.00 0.48 C ATOM 573 CG ASP A 40 4.214 1.357 13.394 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.744 2.487 13.426 1.00 1.92 O ATOM 575 OD2 ASP A 40 3.887 0.737 14.434 1.00 1.37 O ATOM 0 H ASP A 40 1.306 0.209 12.050 1.00 0.36 H new ATOM 0 HA ASP A 40 3.048 2.446 11.203 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.724 -0.349 12.204 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.899 0.725 11.471 1.00 0.48 H new ATOM 579 N TRP A 41 2.813 -0.483 9.707 1.00 0.25 N ATOM 580 CA TRP A 41 2.861 -1.132 8.412 1.00 0.20 C ATOM 581 C TRP A 41 1.467 -1.467 7.916 1.00 0.18 C ATOM 582 O TRP A 41 0.737 -2.236 8.542 1.00 0.25 O ATOM 583 CB TRP A 41 3.703 -2.403 8.483 1.00 0.23 C ATOM 584 CG TRP A 41 5.167 -2.141 8.660 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.866 -2.131 9.832 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.113 -1.845 7.627 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.187 -1.851 9.588 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.363 -1.668 8.244 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.023 -1.714 6.239 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.512 -1.366 7.524 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.166 -1.414 5.526 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.396 -1.242 6.170 1.00 0.19 C ATOM 0 H TRP A 41 2.752 -1.124 10.498 1.00 0.25 H new ATOM 0 HA TRP A 41 3.320 -0.437 7.709 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.349 -3.018 9.311 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.553 -2.980 7.571 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.442 -2.316 10.808 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.920 -1.789 10.295 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.077 -1.845 5.734 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.463 -1.234 8.018 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.110 -1.310 4.452 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.272 -1.006 5.584 1.00 0.19 H new ATOM 602 N TRP A 42 1.102 -0.883 6.795 1.00 0.11 N ATOM 603 CA TRP A 42 -0.165 -1.187 6.164 1.00 0.10 C ATOM 604 C TRP A 42 0.030 -2.250 5.106 1.00 0.09 C ATOM 605 O TRP A 42 1.125 -2.406 4.569 1.00 0.13 O ATOM 606 CB TRP A 42 -0.772 0.066 5.543 1.00 0.12 C ATOM 607 CG TRP A 42 -1.379 0.998 6.547 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.311 0.918 7.908 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.156 2.155 6.254 1.00 0.17 C ATOM 610 NE1 TRP A 42 -1.998 1.962 8.475 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.523 2.740 7.478 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.565 2.747 5.069 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.284 3.904 7.547 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.324 3.904 5.129 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.676 4.474 6.366 1.00 0.30 C ATOM 0 H TRP A 42 1.667 -0.193 6.300 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.851 -1.560 6.924 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.001 0.597 4.987 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.536 -0.228 4.824 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.793 0.146 8.458 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.101 2.131 9.476 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.297 2.314 4.117 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.555 4.341 8.497 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.650 4.375 4.213 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.266 5.378 6.384 1.00 0.30 H new ATOM 625 N LYS A 43 -1.029 -2.973 4.800 1.00 0.08 N ATOM 626 CA LYS A 43 -0.949 -4.051 3.832 1.00 0.09 C ATOM 627 C LYS A 43 -1.651 -3.606 2.574 1.00 0.08 C ATOM 628 O LYS A 43 -2.800 -3.196 2.627 1.00 0.08 O ATOM 629 CB LYS A 43 -1.591 -5.337 4.372 1.00 0.11 C ATOM 630 CG LYS A 43 -1.023 -6.606 3.755 1.00 0.16 C ATOM 631 CD LYS A 43 -1.624 -7.845 4.409 1.00 0.20 C ATOM 632 CE LYS A 43 -1.161 -9.139 3.743 1.00 0.25 C ATOM 633 NZ LYS A 43 0.273 -9.441 4.004 1.00 1.07 N ATOM 0 H LYS A 43 -1.954 -2.835 5.206 1.00 0.08 H new ATOM 0 HA LYS A 43 0.098 -4.275 3.626 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.454 -5.376 5.453 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.665 -5.302 4.188 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.229 -6.619 2.685 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.061 -6.618 3.871 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.350 -7.865 5.464 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.711 -7.785 4.363 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.773 -9.966 4.102 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.322 -9.067 2.667 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.533 -10.329 3.529 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.863 -8.667 3.638 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.426 -9.539 5.028 1.00 1.07 H new ATOM 643 N VAL A 44 -0.953 -3.640 1.460 1.00 0.11 N ATOM 644 CA VAL A 44 -1.520 -3.217 0.198 1.00 0.12 C ATOM 645 C VAL A 44 -1.217 -4.232 -0.884 1.00 0.13 C ATOM 646 O VAL A 44 -0.250 -4.990 -0.782 1.00 0.20 O ATOM 647 CB VAL A 44 -0.986 -1.836 -0.240 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.431 -0.752 0.725 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.530 -1.856 -0.354 1.00 0.13 C ATOM 0 H VAL A 44 0.014 -3.958 1.403 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.597 -3.139 0.343 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.402 -1.611 -1.222 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.042 0.211 0.395 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.520 -0.714 0.752 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.051 -0.974 1.722 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.885 -0.873 -0.664 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.964 -2.110 0.613 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.830 -2.599 -1.093 1.00 0.13 H new ATOM 659 N GLU A 45 -2.053 -4.260 -1.903 1.00 0.16 N ATOM 660 CA GLU A 45 -1.831 -5.132 -3.039 1.00 0.17 C ATOM 661 C GLU A 45 -1.524 -4.298 -4.270 1.00 0.17 C ATOM 662 O GLU A 45 -2.319 -3.440 -4.671 1.00 0.18 O ATOM 663 CB GLU A 45 -3.046 -6.018 -3.290 1.00 0.24 C ATOM 664 CG GLU A 45 -2.808 -7.079 -4.354 1.00 0.36 C ATOM 665 CD GLU A 45 -4.064 -7.844 -4.705 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.813 -7.389 -5.593 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.305 -8.907 -4.098 1.00 0.63 O ATOM 0 H GLU A 45 -2.894 -3.687 -1.967 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.981 -5.779 -2.821 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.330 -6.506 -2.358 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.887 -5.393 -3.592 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.413 -6.605 -5.252 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.049 -7.777 -4.002 1.00 0.36 H new ATOM 672 N VAL A 46 -0.363 -4.540 -4.850 1.00 0.20 N ATOM 673 CA VAL A 46 0.091 -3.786 -6.002 1.00 0.23 C ATOM 674 C VAL A 46 0.546 -4.756 -7.077 1.00 0.32 C ATOM 675 O VAL A 46 1.317 -5.665 -6.783 1.00 0.39 O ATOM 676 CB VAL A 46 1.255 -2.845 -5.635 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.341 -1.672 -6.595 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.139 -2.359 -4.201 1.00 0.25 C ATOM 0 H VAL A 46 0.288 -5.260 -4.538 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.736 -3.175 -6.364 1.00 0.23 H new ATOM 0 HB VAL A 46 2.178 -3.419 -5.723 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.172 -1.028 -6.308 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.501 -2.042 -7.608 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.412 -1.103 -6.559 1.00 0.27 H new ATOM 0 HG21 VAL A 46 1.974 -1.697 -3.972 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.202 -1.817 -4.075 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.157 -3.214 -3.525 1.00 0.25 H new ATOM 688 N ASN A 47 0.041 -4.559 -8.300 1.00 0.46 N ATOM 689 CA ASN A 47 0.301 -5.422 -9.470 1.00 0.62 C ATOM 690 C ASN A 47 -0.135 -6.878 -9.229 1.00 0.56 C ATOM 691 O ASN A 47 -1.068 -7.367 -9.873 1.00 0.64 O ATOM 692 CB ASN A 47 1.766 -5.331 -10.001 1.00 0.79 C ATOM 693 CG ASN A 47 2.855 -5.910 -9.097 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.121 -7.111 -9.120 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.526 -5.058 -8.333 1.00 0.84 N ATOM 0 H ASN A 47 -0.577 -3.776 -8.515 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.327 -5.024 -10.267 1.00 0.62 H new ATOM 0 HB2 ASN A 47 1.813 -5.842 -10.963 1.00 0.79 H new ATOM 0 HB3 ASN A 47 1.998 -4.282 -10.186 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.287 -5.393 -7.742 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.281 -4.068 -8.336 1.00 0.84 H new ATOM 701 N ASP A 48 0.525 -7.559 -8.307 1.00 0.53 N ATOM 702 CA ASP A 48 0.188 -8.927 -7.948 1.00 0.55 C ATOM 703 C ASP A 48 0.753 -9.259 -6.571 1.00 0.54 C ATOM 704 O ASP A 48 0.464 -10.308 -5.996 1.00 0.72 O ATOM 705 CB ASP A 48 0.733 -9.912 -8.991 1.00 0.68 C ATOM 706 CG ASP A 48 0.392 -11.357 -8.671 1.00 1.24 C ATOM 707 OD1 ASP A 48 -0.801 -11.724 -8.745 1.00 2.13 O ATOM 708 OD2 ASP A 48 1.317 -12.133 -8.349 1.00 1.63 O ATOM 0 H ASP A 48 1.313 -7.177 -7.784 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.898 -9.019 -7.921 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.329 -9.657 -9.971 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.816 -9.805 -9.054 1.00 0.68 H new ATOM 712 N ARG A 49 1.539 -8.340 -6.024 1.00 0.43 N ATOM 713 CA ARG A 49 2.224 -8.588 -4.775 1.00 0.48 C ATOM 714 C ARG A 49 1.521 -7.860 -3.646 1.00 0.34 C ATOM 715 O ARG A 49 1.503 -6.628 -3.600 1.00 0.31 O ATOM 716 CB ARG A 49 3.691 -8.145 -4.874 1.00 0.65 C ATOM 717 CG ARG A 49 4.547 -8.563 -3.685 1.00 1.12 C ATOM 718 CD ARG A 49 5.950 -8.995 -4.108 1.00 1.33 C ATOM 719 NE ARG A 49 6.762 -7.883 -4.610 1.00 1.21 N ATOM 720 CZ ARG A 49 7.337 -7.868 -5.809 1.00 1.15 C ATOM 721 NH1 ARG A 49 7.026 -8.791 -6.721 1.00 1.54 N ATOM 722 NH2 ARG A 49 8.200 -6.907 -6.102 1.00 1.51 N ATOM 0 H ARG A 49 1.714 -7.420 -6.429 1.00 0.43 H new ATOM 0 HA ARG A 49 2.204 -9.658 -4.566 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.124 -8.560 -5.784 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.726 -7.060 -4.970 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.621 -7.733 -2.983 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.059 -9.383 -3.159 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.456 -9.453 -3.258 1.00 1.33 H new ATOM 0 HD3 ARG A 49 5.872 -9.759 -4.881 1.00 1.33 H new ATOM 0 HE ARG A 49 6.894 -7.073 -4.004 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.342 -9.515 -6.501 1.00 1.54 H new ATOM 0 HH12 ARG A 49 7.472 -8.772 -7.638 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.417 -6.189 -5.411 1.00 1.51 H new ATOM 0 HH22 ARG A 49 8.647 -6.885 -7.018 1.00 1.51 H new ATOM 733 N GLN A 50 0.913 -8.624 -2.757 1.00 0.32 N ATOM 734 CA GLN A 50 0.296 -8.062 -1.574 1.00 0.28 C ATOM 735 C GLN A 50 1.283 -8.120 -0.423 1.00 0.29 C ATOM 736 O GLN A 50 1.854 -9.170 -0.125 1.00 0.61 O ATOM 737 CB GLN A 50 -1.015 -8.796 -1.240 1.00 0.45 C ATOM 738 CG GLN A 50 -0.863 -10.296 -1.056 1.00 0.79 C ATOM 739 CD GLN A 50 -1.014 -10.732 0.393 1.00 1.58 C ATOM 740 OE1 GLN A 50 -0.047 -10.771 1.157 1.00 2.23 O ATOM 741 NE2 GLN A 50 -2.229 -11.082 0.776 1.00 1.90 N ATOM 0 H GLN A 50 0.834 -9.638 -2.834 1.00 0.32 H new ATOM 0 HA GLN A 50 0.036 -7.019 -1.757 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -1.433 -8.371 -0.328 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.735 -8.611 -2.037 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.608 -10.809 -1.664 1.00 0.79 H new ATOM 0 HG3 GLN A 50 0.116 -10.605 -1.423 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.005 -11.037 0.115 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -2.391 -11.398 1.732 1.00 1.90 H new ATOM 748 N GLY A 51 1.518 -6.982 0.194 1.00 0.16 N ATOM 749 CA GLY A 51 2.529 -6.898 1.217 1.00 0.14 C ATOM 750 C GLY A 51 2.375 -5.660 2.057 1.00 0.13 C ATOM 751 O GLY A 51 1.300 -5.072 2.103 1.00 0.18 O ATOM 0 H GLY A 51 1.025 -6.110 0.005 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.473 -7.779 1.856 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.516 -6.902 0.754 1.00 0.14 H new ATOM 755 N PHE A 52 3.444 -5.255 2.713 1.00 0.09 N ATOM 756 CA PHE A 52 3.394 -4.105 3.594 1.00 0.09 C ATOM 757 C PHE A 52 4.073 -2.878 2.989 1.00 0.10 C ATOM 758 O PHE A 52 4.998 -2.988 2.170 1.00 0.13 O ATOM 759 CB PHE A 52 4.020 -4.438 4.950 1.00 0.11 C ATOM 760 CG PHE A 52 3.184 -5.358 5.797 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.016 -4.903 6.392 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.573 -6.668 6.012 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.254 -5.738 7.183 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.811 -7.510 6.801 1.00 0.34 C ATOM 765 CZ PHE A 52 1.652 -7.044 7.390 1.00 0.30 C ATOM 0 H PHE A 52 4.358 -5.705 2.653 1.00 0.09 H new ATOM 0 HA PHE A 52 2.341 -3.859 3.734 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.995 -4.897 4.786 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.191 -3.511 5.498 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.699 -3.883 6.234 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.481 -7.037 5.559 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.347 -5.371 7.640 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.122 -8.532 6.957 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.059 -7.699 8.011 1.00 0.30 H new ATOM 774 N VAL A 53 3.558 -1.720 3.386 1.00 0.09 N ATOM 775 CA VAL A 53 4.135 -0.416 3.067 1.00 0.10 C ATOM 776 C VAL A 53 4.023 0.486 4.296 1.00 0.09 C ATOM 777 O VAL A 53 3.241 0.190 5.205 1.00 0.12 O ATOM 778 CB VAL A 53 3.412 0.274 1.886 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.636 -0.482 0.591 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.922 0.417 2.170 1.00 0.13 C ATOM 0 H VAL A 53 2.710 -1.658 3.950 1.00 0.09 H new ATOM 0 HA VAL A 53 5.174 -0.576 2.779 1.00 0.10 H new ATOM 0 HB VAL A 53 3.837 1.271 1.774 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.116 0.026 -0.221 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.703 -0.520 0.372 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.250 -1.496 0.690 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.436 0.905 1.325 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.484 -0.570 2.321 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.779 1.018 3.068 1.00 0.13 H new ATOM 790 N PRO A 54 4.791 1.586 4.364 1.00 0.11 N ATOM 791 CA PRO A 54 4.664 2.539 5.457 1.00 0.11 C ATOM 792 C PRO A 54 3.373 3.343 5.348 1.00 0.12 C ATOM 793 O PRO A 54 3.031 3.839 4.270 1.00 0.12 O ATOM 794 CB PRO A 54 5.880 3.460 5.324 1.00 0.12 C ATOM 795 CG PRO A 54 6.696 2.933 4.184 1.00 0.28 C ATOM 796 CD PRO A 54 5.824 1.983 3.399 1.00 0.18 C ATOM 0 HA PRO A 54 4.627 2.035 6.423 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.569 4.487 5.135 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.462 3.468 6.246 1.00 0.12 H new ATOM 0 HG2 PRO A 54 7.040 3.750 3.550 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.584 2.421 4.554 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.390 2.467 2.524 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.390 1.123 3.040 1.00 0.18 H new ATOM 801 N ALA A 55 2.666 3.471 6.465 1.00 0.13 N ATOM 802 CA ALA A 55 1.393 4.188 6.506 1.00 0.16 C ATOM 803 C ALA A 55 1.556 5.640 6.065 1.00 0.17 C ATOM 804 O ALA A 55 0.612 6.265 5.587 1.00 0.30 O ATOM 805 CB ALA A 55 0.809 4.136 7.910 1.00 0.20 C ATOM 0 H ALA A 55 2.955 3.084 7.363 1.00 0.13 H new ATOM 0 HA ALA A 55 0.711 3.698 5.811 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.139 4.673 7.930 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.644 3.098 8.197 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.503 4.600 8.610 1.00 0.20 H new ATOM 811 N ALA A 56 2.765 6.167 6.216 1.00 0.12 N ATOM 812 CA ALA A 56 3.051 7.553 5.870 1.00 0.13 C ATOM 813 C ALA A 56 3.391 7.719 4.388 1.00 0.14 C ATOM 814 O ALA A 56 3.671 8.827 3.932 1.00 0.27 O ATOM 815 CB ALA A 56 4.194 8.073 6.728 1.00 0.14 C ATOM 0 H ALA A 56 3.567 5.651 6.578 1.00 0.12 H new ATOM 0 HA ALA A 56 2.149 8.134 6.064 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.404 9.110 6.465 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.915 8.015 7.780 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.084 7.468 6.555 1.00 0.14 H new ATOM 821 N TYR A 57 3.359 6.631 3.633 1.00 0.10 N ATOM 822 CA TYR A 57 3.732 6.688 2.219 1.00 0.11 C ATOM 823 C TYR A 57 2.520 6.599 1.306 1.00 0.11 C ATOM 824 O TYR A 57 2.583 6.992 0.138 1.00 0.16 O ATOM 825 CB TYR A 57 4.739 5.591 1.865 1.00 0.12 C ATOM 826 CG TYR A 57 6.181 6.012 2.025 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.568 6.801 3.097 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.156 5.627 1.110 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.882 7.193 3.257 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.472 6.016 1.263 1.00 0.26 C ATOM 831 CZ TYR A 57 8.839 6.781 2.294 1.00 0.31 C ATOM 832 OH TYR A 57 10.138 7.195 2.499 1.00 0.39 O ATOM 0 H TYR A 57 3.083 5.707 3.966 1.00 0.10 H new ATOM 0 HA TYR A 57 4.202 7.658 2.059 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.552 4.722 2.496 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.574 5.278 0.834 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.829 7.114 3.819 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.879 5.013 0.266 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.176 7.802 4.099 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.211 5.699 0.542 1.00 0.26 H new ATOM 0 HH TYR A 57 10.708 6.854 1.778 1.00 0.39 H new ATOM 841 N VAL A 58 1.424 6.083 1.827 1.00 0.10 N ATOM 842 CA VAL A 58 0.204 5.983 1.052 1.00 0.09 C ATOM 843 C VAL A 58 -0.868 6.909 1.616 1.00 0.12 C ATOM 844 O VAL A 58 -0.872 7.222 2.806 1.00 0.18 O ATOM 845 CB VAL A 58 -0.320 4.533 1.000 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.681 3.632 0.288 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.604 4.005 2.399 1.00 0.18 C ATOM 0 H VAL A 58 1.354 5.728 2.781 1.00 0.10 H new ATOM 0 HA VAL A 58 0.439 6.291 0.033 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.255 4.531 0.440 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.297 2.612 0.260 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.834 3.991 -0.730 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.630 3.647 0.824 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.972 2.981 2.334 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.313 4.024 2.988 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.356 4.631 2.878 1.00 0.18 H new ATOM 857 N LYS A 59 -1.762 7.358 0.752 1.00 0.10 N ATOM 858 CA LYS A 59 -2.830 8.262 1.155 1.00 0.14 C ATOM 859 C LYS A 59 -4.183 7.599 0.957 1.00 0.13 C ATOM 860 O LYS A 59 -4.367 6.821 0.021 1.00 0.13 O ATOM 861 CB LYS A 59 -2.764 9.550 0.332 1.00 0.20 C ATOM 862 CG LYS A 59 -3.893 10.524 0.620 1.00 0.26 C ATOM 863 CD LYS A 59 -3.901 11.676 -0.370 1.00 0.72 C ATOM 864 CE LYS A 59 -5.077 12.609 -0.126 1.00 0.75 C ATOM 865 NZ LYS A 59 -6.386 11.939 -0.354 1.00 1.40 N ATOM 0 H LYS A 59 -1.771 7.111 -0.238 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.703 8.502 2.211 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.812 10.045 0.526 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.780 9.294 -0.727 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.847 9.999 0.577 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.789 10.914 1.633 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.968 12.234 -0.288 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.950 11.284 -1.386 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -5.036 12.982 0.897 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -4.994 13.474 -0.784 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -7.158 12.604 -0.143 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -6.452 11.635 -1.346 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -6.464 11.109 0.268 1.00 1.40 H new ATOM 875 N LYS A 60 -5.127 7.907 1.835 1.00 0.19 N ATOM 876 CA LYS A 60 -6.485 7.412 1.679 1.00 0.26 C ATOM 877 C LYS A 60 -7.151 8.094 0.495 1.00 0.30 C ATOM 878 O LYS A 60 -7.171 9.321 0.400 1.00 0.43 O ATOM 879 CB LYS A 60 -7.329 7.665 2.936 1.00 0.37 C ATOM 880 CG LYS A 60 -6.883 6.918 4.188 1.00 0.58 C ATOM 881 CD LYS A 60 -7.156 5.421 4.103 1.00 0.38 C ATOM 882 CE LYS A 60 -8.601 5.122 3.698 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.587 5.566 4.725 1.00 1.32 N ATOM 0 H LYS A 60 -4.978 8.493 2.657 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.424 6.336 1.513 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.320 8.734 3.149 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.362 7.392 2.720 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.817 7.081 4.344 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.399 7.329 5.056 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.476 4.969 3.380 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.947 4.959 5.068 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.819 5.617 2.752 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.713 4.051 3.531 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.073 4.736 5.122 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -9.091 6.073 5.486 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -10.286 6.198 4.285 1.00 1.32 H new ATOM 893 N LEU A 61 -7.678 7.295 -0.410 1.00 0.26 N ATOM 894 CA LEU A 61 -8.514 7.803 -1.479 1.00 0.31 C ATOM 895 C LEU A 61 -9.974 7.702 -1.048 1.00 0.43 C ATOM 896 O LEU A 61 -10.881 7.518 -1.860 1.00 0.60 O ATOM 897 CB LEU A 61 -8.264 7.009 -2.760 1.00 0.29 C ATOM 898 CG LEU A 61 -6.900 7.239 -3.428 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.644 6.156 -4.462 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.847 8.608 -4.093 1.00 0.35 C ATOM 0 H LEU A 61 -7.541 6.284 -0.426 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.273 8.847 -1.681 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.363 5.947 -2.533 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.046 7.256 -3.478 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.129 7.198 -2.659 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.675 6.324 -4.933 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.647 5.181 -3.976 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.426 6.185 -5.221 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.872 8.748 -4.559 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.626 8.674 -4.853 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.006 9.383 -3.343 1.00 0.35 H new ATOM 911 N ASP A 62 -10.176 7.849 0.253 1.00 0.49 N ATOM 912 CA ASP A 62 -11.480 7.705 0.873 1.00 0.64 C ATOM 913 C ASP A 62 -11.604 8.697 2.018 1.00 0.71 C ATOM 914 O ASP A 62 -10.994 8.457 3.082 1.00 1.41 O ATOM 915 CB ASP A 62 -11.656 6.280 1.391 1.00 0.72 C ATOM 916 CG ASP A 62 -12.989 6.062 2.078 1.00 0.92 C ATOM 917 OD1 ASP A 62 -14.027 6.048 1.380 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.997 5.876 3.311 1.00 1.11 O ATOM 919 OXT ASP A 62 -12.269 9.734 1.837 1.00 1.24 O ATOM 0 H ASP A 62 -9.431 8.074 0.912 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.257 7.906 0.136 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.564 5.582 0.559 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.851 6.051 2.090 1.00 0.72 H new TER 923 ASP A 62