USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 495 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 109 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 145 MET CE :methyl 180:sc= -0.133 (180deg=-0.133) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 ASN : amide:sc= -0.033 K(o=-0.033,f=-2!) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 SER OG : rot -152:sc= -1.18! USER MOD Single : A 107 HIS : no HD1:sc= -0.0825 X(o=-0.082,f=-0.23) USER MOD Single : A 110 THR OG1 : rot -69:sc= -0.856! USER MOD Single : A 111 ASN : amide:sc= -0.0632 K(o=-0.063,f=-2.1!) USER MOD Single : A 115 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0.00495 USER MOD Single : A 124 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 135 GLN : amide:sc= -0.0589 K(o=-0.059,f=-0.86) USER MOD Single : A 137 ASN : amide:sc= -3.85! K(o=-3.9!,f=-1.7) USER MOD Single : A 138 TYR OH : rot 165:sc= 0 USER MOD Single : A 143 GLN : amide:sc= -0.115 X(o=-0.11,f=-0.1) USER MOD Single : A 144 MET CE :methyl 159:sc= 0 (180deg=-0.632) USER MOD Single : A 146 THR OG1 : rot -85:sc= 0.691 USER MOD Single : A 148 LYS NZ :NH3+ -159:sc= -0.0662 (180deg=-0.507) USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 83 12.151 17.228 1.200 1.00 0.19 N ATOM 16 CA GLU A 83 12.556 18.659 1.292 1.00 0.16 C ATOM 17 C GLU A 83 12.910 19.011 2.734 1.00 0.11 C ATOM 18 O GLU A 83 13.738 19.861 2.993 1.00 0.11 O ATOM 19 CB GLU A 83 11.405 19.546 0.816 1.00 0.22 C ATOM 20 CG GLU A 83 11.191 19.341 -0.685 1.00 0.78 C ATOM 21 CD GLU A 83 10.633 17.939 -0.935 1.00 0.97 C ATOM 22 OE1 GLU A 83 10.004 17.405 -0.037 1.00 2.22 O ATOM 23 OE2 GLU A 83 10.844 17.425 -2.021 1.00 0.99 O ATOM 0 HA GLU A 83 13.430 18.824 0.661 1.00 0.16 H new ATOM 0 HB2 GLU A 83 10.493 19.301 1.361 1.00 0.22 H new ATOM 0 HB3 GLU A 83 11.629 20.593 1.023 1.00 0.22 H new ATOM 0 HG2 GLU A 83 10.502 20.092 -1.071 1.00 0.78 H new ATOM 0 HG3 GLU A 83 12.133 19.469 -1.218 1.00 0.78 H new ATOM 30 N GLU A 84 12.298 18.357 3.673 1.00 0.09 N ATOM 31 CA GLU A 84 12.612 18.649 5.097 1.00 0.07 C ATOM 32 C GLU A 84 14.069 18.282 5.367 1.00 0.08 C ATOM 33 O GLU A 84 14.799 19.019 6.001 1.00 0.13 O ATOM 34 CB GLU A 84 11.695 17.827 6.005 1.00 0.08 C ATOM 35 CG GLU A 84 10.238 18.193 5.717 1.00 0.30 C ATOM 36 CD GLU A 84 9.314 17.376 6.620 1.00 1.19 C ATOM 37 OE1 GLU A 84 9.768 16.373 7.146 1.00 2.28 O ATOM 38 OE2 GLU A 84 8.169 17.769 6.774 1.00 1.64 O ATOM 0 H GLU A 84 11.595 17.634 3.520 1.00 0.09 H new ATOM 0 HA GLU A 84 12.455 19.708 5.301 1.00 0.07 H new ATOM 0 HB2 GLU A 84 11.855 16.762 5.835 1.00 0.08 H new ATOM 0 HB3 GLU A 84 11.931 18.021 7.051 1.00 0.08 H new ATOM 0 HG2 GLU A 84 10.080 19.258 5.887 1.00 0.30 H new ATOM 0 HG3 GLU A 84 10.004 17.999 4.670 1.00 0.30 H new ATOM 45 N ILE A 85 14.508 17.162 4.869 1.00 0.09 N ATOM 46 CA ILE A 85 15.929 16.774 5.079 1.00 0.14 C ATOM 47 C ILE A 85 16.805 17.846 4.431 1.00 0.08 C ATOM 48 O ILE A 85 17.806 18.258 4.984 1.00 0.09 O ATOM 49 CB ILE A 85 16.184 15.381 4.441 1.00 0.20 C ATOM 50 CG1 ILE A 85 15.567 14.272 5.360 1.00 0.27 C ATOM 51 CG2 ILE A 85 17.701 15.155 4.222 1.00 0.21 C ATOM 52 CD1 ILE A 85 16.350 12.959 5.261 1.00 0.30 C ATOM 0 H ILE A 85 13.949 16.502 4.329 1.00 0.09 H new ATOM 0 HA ILE A 85 16.166 16.703 6.141 1.00 0.14 H new ATOM 0 HB ILE A 85 15.703 15.332 3.464 1.00 0.20 H new ATOM 0 HG12 ILE A 85 15.562 14.617 6.394 1.00 0.27 H new ATOM 0 HG13 ILE A 85 14.529 14.100 5.077 1.00 0.27 H new ATOM 0 HG21 ILE A 85 17.862 14.174 3.774 1.00 0.21 H new ATOM 0 HG22 ILE A 85 18.091 15.926 3.557 1.00 0.21 H new ATOM 0 HG23 ILE A 85 18.218 15.206 5.180 1.00 0.21 H new ATOM 0 HD11 ILE A 85 15.893 12.213 5.912 1.00 0.30 H new ATOM 0 HD12 ILE A 85 16.333 12.602 4.231 1.00 0.30 H new ATOM 0 HD13 ILE A 85 17.382 13.127 5.569 1.00 0.30 H new ATOM 64 N ARG A 86 16.442 18.304 3.263 1.00 0.06 N ATOM 65 CA ARG A 86 17.268 19.346 2.600 1.00 0.09 C ATOM 66 C ARG A 86 17.192 20.632 3.415 1.00 0.11 C ATOM 67 O ARG A 86 18.179 21.325 3.559 1.00 0.17 O ATOM 68 CB ARG A 86 16.759 19.600 1.179 1.00 0.14 C ATOM 69 CG ARG A 86 17.581 20.720 0.536 1.00 0.60 C ATOM 70 CD ARG A 86 17.228 20.833 -0.948 1.00 0.60 C ATOM 71 NE ARG A 86 17.844 22.071 -1.505 1.00 0.90 N ATOM 72 CZ ARG A 86 17.918 22.246 -2.798 1.00 1.64 C ATOM 73 NH1 ARG A 86 17.447 21.339 -3.610 1.00 2.72 N ATOM 74 NH2 ARG A 86 18.464 23.331 -3.277 1.00 1.61 N ATOM 0 H ARG A 86 15.616 18.003 2.745 1.00 0.06 H new ATOM 0 HA ARG A 86 18.302 19.006 2.542 1.00 0.09 H new ATOM 0 HB2 ARG A 86 16.837 18.690 0.585 1.00 0.14 H new ATOM 0 HB3 ARG A 86 15.705 19.875 1.203 1.00 0.14 H new ATOM 0 HG2 ARG A 86 17.382 21.666 1.040 1.00 0.60 H new ATOM 0 HG3 ARG A 86 18.645 20.515 0.652 1.00 0.60 H new ATOM 0 HD2 ARG A 86 17.590 19.958 -1.488 1.00 0.60 H new ATOM 0 HD3 ARG A 86 16.146 20.862 -1.076 1.00 0.60 H new ATOM 0 HE ARG A 86 18.209 22.785 -0.874 1.00 0.90 H new ATOM 0 HH11 ARG A 86 17.020 20.492 -3.236 1.00 2.72 H new ATOM 0 HH12 ARG A 86 17.506 21.478 -4.619 1.00 2.72 H new ATOM 0 HH21 ARG A 86 18.832 24.040 -2.642 1.00 1.61 H new ATOM 0 HH22 ARG A 86 18.523 23.470 -4.286 1.00 1.61 H new ATOM 88 N GLU A 87 16.042 20.995 3.945 1.00 0.09 N ATOM 89 CA GLU A 87 15.966 22.260 4.718 1.00 0.12 C ATOM 90 C GLU A 87 16.755 22.119 6.019 1.00 0.10 C ATOM 91 O GLU A 87 17.393 23.057 6.454 1.00 0.10 O ATOM 92 CB GLU A 87 14.502 22.673 4.979 1.00 0.14 C ATOM 93 CG GLU A 87 13.926 23.349 3.729 1.00 0.39 C ATOM 94 CD GLU A 87 12.475 23.755 3.994 1.00 1.85 C ATOM 95 OE1 GLU A 87 11.883 23.201 4.905 1.00 2.39 O ATOM 96 OE2 GLU A 87 11.982 24.616 3.283 1.00 3.05 O ATOM 0 H GLU A 87 15.170 20.471 3.872 1.00 0.09 H new ATOM 0 HA GLU A 87 16.416 23.059 4.128 1.00 0.12 H new ATOM 0 HB2 GLU A 87 13.907 21.797 5.237 1.00 0.14 H new ATOM 0 HB3 GLU A 87 14.452 23.354 5.829 1.00 0.14 H new ATOM 0 HG2 GLU A 87 14.519 24.226 3.470 1.00 0.39 H new ATOM 0 HG3 GLU A 87 13.975 22.669 2.879 1.00 0.39 H new ATOM 103 N ALA A 88 16.763 20.972 6.641 1.00 0.07 N ATOM 104 CA ALA A 88 17.565 20.851 7.877 1.00 0.06 C ATOM 105 C ALA A 88 19.007 21.036 7.463 1.00 0.04 C ATOM 106 O ALA A 88 19.732 21.824 8.011 1.00 0.06 O ATOM 107 CB ALA A 88 17.381 19.454 8.478 1.00 0.05 C ATOM 0 H ALA A 88 16.259 20.134 6.351 1.00 0.07 H new ATOM 0 HA ALA A 88 17.262 21.586 8.623 1.00 0.06 H new ATOM 0 HB1 ALA A 88 17.974 19.369 9.389 1.00 0.05 H new ATOM 0 HB2 ALA A 88 16.329 19.295 8.714 1.00 0.05 H new ATOM 0 HB3 ALA A 88 17.709 18.703 7.760 1.00 0.05 H new ATOM 113 N PHE A 89 19.434 20.335 6.457 1.00 0.05 N ATOM 114 CA PHE A 89 20.829 20.516 6.023 1.00 0.06 C ATOM 115 C PHE A 89 21.057 22.015 5.767 1.00 0.07 C ATOM 116 O PHE A 89 22.077 22.562 6.137 1.00 0.08 O ATOM 117 CB PHE A 89 21.119 19.655 4.781 1.00 0.07 C ATOM 118 CG PHE A 89 21.548 18.268 5.229 1.00 0.07 C ATOM 119 CD1 PHE A 89 22.722 18.122 5.981 1.00 0.09 C ATOM 120 CD2 PHE A 89 20.779 17.131 4.908 1.00 0.06 C ATOM 121 CE1 PHE A 89 23.128 16.870 6.406 1.00 0.11 C ATOM 122 CE2 PHE A 89 21.205 15.857 5.353 1.00 0.09 C ATOM 123 CZ PHE A 89 22.391 15.749 6.108 1.00 0.11 C ATOM 0 H PHE A 89 18.885 19.657 5.928 1.00 0.05 H new ATOM 0 HA PHE A 89 21.523 20.184 6.795 1.00 0.06 H new ATOM 0 HB2 PHE A 89 20.231 19.590 4.153 1.00 0.07 H new ATOM 0 HB3 PHE A 89 21.902 20.115 4.179 1.00 0.07 H new ATOM 0 HD1 PHE A 89 23.312 18.991 6.230 1.00 0.09 H new ATOM 0 HD2 PHE A 89 19.873 17.231 4.328 1.00 0.06 H new ATOM 0 HE1 PHE A 89 24.037 16.772 6.980 1.00 0.11 H new ATOM 0 HE2 PHE A 89 20.627 14.976 5.117 1.00 0.09 H new ATOM 0 HZ PHE A 89 22.722 14.781 6.454 1.00 0.11 H new ATOM 133 N ARG A 90 20.098 22.699 5.187 1.00 0.07 N ATOM 134 CA ARG A 90 20.236 24.171 4.964 1.00 0.07 C ATOM 135 C ARG A 90 20.305 24.880 6.318 1.00 0.06 C ATOM 136 O ARG A 90 21.048 25.828 6.482 1.00 0.07 O ATOM 137 CB ARG A 90 19.028 24.682 4.178 1.00 0.06 C ATOM 138 CG ARG A 90 19.182 26.179 3.909 1.00 0.35 C ATOM 139 CD ARG A 90 18.046 26.647 2.995 1.00 0.34 C ATOM 140 NE ARG A 90 18.022 28.136 2.955 1.00 1.93 N ATOM 141 CZ ARG A 90 17.338 28.755 2.033 1.00 3.33 C ATOM 142 NH1 ARG A 90 16.669 28.071 1.146 1.00 4.69 N ATOM 143 NH2 ARG A 90 17.324 30.058 2.000 1.00 3.73 N ATOM 0 H ARG A 90 19.221 22.296 4.857 1.00 0.07 H new ATOM 0 HA ARG A 90 21.146 24.374 4.399 1.00 0.07 H new ATOM 0 HB2 ARG A 90 18.940 24.141 3.236 1.00 0.06 H new ATOM 0 HB3 ARG A 90 18.112 24.496 4.739 1.00 0.06 H new ATOM 0 HG2 ARG A 90 19.161 26.733 4.847 1.00 0.35 H new ATOM 0 HG3 ARG A 90 20.146 26.379 3.442 1.00 0.35 H new ATOM 0 HD2 ARG A 90 18.185 26.248 1.990 1.00 0.34 H new ATOM 0 HD3 ARG A 90 17.092 26.267 3.359 1.00 0.34 H new ATOM 0 HE ARG A 90 18.541 28.672 3.650 1.00 1.93 H new ATOM 0 HH11 ARG A 90 16.681 27.051 1.173 1.00 4.69 H new ATOM 0 HH12 ARG A 90 16.134 28.556 0.425 1.00 4.69 H new ATOM 0 HH21 ARG A 90 17.847 30.591 2.694 1.00 3.73 H new ATOM 0 HH22 ARG A 90 16.790 30.544 1.280 1.00 3.73 H new ATOM 157 N VAL A 91 19.569 24.422 7.306 1.00 0.06 N ATOM 158 CA VAL A 91 19.634 25.063 8.655 1.00 0.06 C ATOM 159 C VAL A 91 21.083 24.962 9.113 1.00 0.09 C ATOM 160 O VAL A 91 21.547 25.708 9.952 1.00 0.11 O ATOM 161 CB VAL A 91 18.724 24.282 9.640 1.00 0.04 C ATOM 162 CG1 VAL A 91 19.274 24.338 11.075 1.00 0.06 C ATOM 163 CG2 VAL A 91 17.304 24.865 9.613 1.00 0.02 C ATOM 0 H VAL A 91 18.927 23.632 7.233 1.00 0.06 H new ATOM 0 HA VAL A 91 19.300 26.100 8.621 1.00 0.06 H new ATOM 0 HB VAL A 91 18.702 23.240 9.322 1.00 0.04 H new ATOM 0 HG11 VAL A 91 18.613 23.781 11.740 1.00 0.06 H new ATOM 0 HG12 VAL A 91 20.270 23.897 11.100 1.00 0.06 H new ATOM 0 HG13 VAL A 91 19.329 25.376 11.403 1.00 0.06 H new ATOM 0 HG21 VAL A 91 16.670 24.312 10.307 1.00 0.02 H new ATOM 0 HG22 VAL A 91 17.336 25.914 9.908 1.00 0.02 H new ATOM 0 HG23 VAL A 91 16.896 24.783 8.605 1.00 0.02 H new ATOM 173 N PHE A 92 21.787 24.011 8.569 1.00 0.10 N ATOM 174 CA PHE A 92 23.194 23.790 8.948 1.00 0.13 C ATOM 175 C PHE A 92 24.105 24.416 7.899 1.00 0.17 C ATOM 176 O PHE A 92 25.292 24.169 7.877 1.00 0.19 O ATOM 177 CB PHE A 92 23.403 22.288 9.059 1.00 0.12 C ATOM 178 CG PHE A 92 22.919 21.861 10.427 1.00 0.11 C ATOM 179 CD1 PHE A 92 21.576 21.493 10.659 1.00 0.07 C ATOM 180 CD2 PHE A 92 23.817 21.906 11.478 1.00 0.17 C ATOM 181 CE1 PHE A 92 21.154 21.178 11.947 1.00 0.13 C ATOM 182 CE2 PHE A 92 23.397 21.574 12.774 1.00 0.21 C ATOM 183 CZ PHE A 92 22.057 21.216 13.004 1.00 0.19 C ATOM 0 H PHE A 92 21.431 23.367 7.862 1.00 0.10 H new ATOM 0 HA PHE A 92 23.434 24.257 9.903 1.00 0.13 H new ATOM 0 HB2 PHE A 92 22.852 21.766 8.277 1.00 0.12 H new ATOM 0 HB3 PHE A 92 24.456 22.037 8.929 1.00 0.12 H new ATOM 0 HD1 PHE A 92 20.876 21.456 9.837 1.00 0.07 H new ATOM 0 HD2 PHE A 92 24.842 22.197 11.300 1.00 0.17 H new ATOM 0 HE1 PHE A 92 20.125 20.904 12.126 1.00 0.13 H new ATOM 0 HE2 PHE A 92 24.101 21.593 13.593 1.00 0.21 H new ATOM 0 HZ PHE A 92 21.728 20.970 14.003 1.00 0.19 H new ATOM 193 N ASP A 93 23.567 25.274 7.073 1.00 0.20 N ATOM 194 CA ASP A 93 24.392 25.991 6.054 1.00 0.24 C ATOM 195 C ASP A 93 24.007 27.475 6.101 1.00 0.45 C ATOM 196 O ASP A 93 23.074 27.930 5.471 1.00 0.55 O ATOM 197 CB ASP A 93 24.122 25.418 4.662 1.00 0.27 C ATOM 198 CG ASP A 93 25.078 26.049 3.649 1.00 0.32 C ATOM 199 OD1 ASP A 93 25.892 26.861 4.058 1.00 1.46 O ATOM 200 OD2 ASP A 93 24.979 25.710 2.482 1.00 1.03 O ATOM 0 H ASP A 93 22.575 25.512 7.061 1.00 0.20 H new ATOM 0 HA ASP A 93 25.454 25.869 6.268 1.00 0.24 H new ATOM 0 HB2 ASP A 93 24.251 24.336 4.673 1.00 0.27 H new ATOM 0 HB3 ASP A 93 23.090 25.613 4.372 1.00 0.27 H new ATOM 205 N LYS A 94 24.722 28.193 6.917 1.00 0.56 N ATOM 206 CA LYS A 94 24.435 29.644 7.129 1.00 0.76 C ATOM 207 C LYS A 94 24.519 30.437 5.830 1.00 0.71 C ATOM 208 O LYS A 94 23.920 31.485 5.686 1.00 0.85 O ATOM 209 CB LYS A 94 25.484 30.205 8.098 1.00 0.95 C ATOM 210 CG LYS A 94 25.309 29.586 9.496 1.00 1.08 C ATOM 211 CD LYS A 94 24.218 30.327 10.282 1.00 1.67 C ATOM 212 CE LYS A 94 24.228 29.853 11.737 1.00 2.57 C ATOM 213 NZ LYS A 94 23.261 30.663 12.529 1.00 3.98 N ATOM 0 H LYS A 94 25.508 27.833 7.458 1.00 0.56 H new ATOM 0 HA LYS A 94 23.423 29.737 7.523 1.00 0.76 H new ATOM 0 HB2 LYS A 94 26.485 29.993 7.722 1.00 0.95 H new ATOM 0 HB3 LYS A 94 25.389 31.289 8.159 1.00 0.95 H new ATOM 0 HG2 LYS A 94 25.046 28.532 9.403 1.00 1.08 H new ATOM 0 HG3 LYS A 94 26.252 29.632 10.041 1.00 1.08 H new ATOM 0 HD2 LYS A 94 24.389 31.403 10.237 1.00 1.67 H new ATOM 0 HD3 LYS A 94 23.242 30.141 9.834 1.00 1.67 H new ATOM 0 HE2 LYS A 94 23.963 28.797 11.789 1.00 2.57 H new ATOM 0 HE3 LYS A 94 25.230 29.951 12.156 1.00 2.57 H new ATOM 0 HZ1 LYS A 94 23.267 30.342 13.518 1.00 3.98 H new ATOM 0 HZ2 LYS A 94 23.534 31.666 12.489 1.00 3.98 H new ATOM 0 HZ3 LYS A 94 22.306 30.548 12.134 1.00 3.98 H new ATOM 227 N ASP A 95 25.287 29.959 4.902 1.00 0.59 N ATOM 228 CA ASP A 95 25.460 30.693 3.611 1.00 0.54 C ATOM 229 C ASP A 95 24.587 30.095 2.508 1.00 0.19 C ATOM 230 O ASP A 95 24.724 30.452 1.355 1.00 0.21 O ATOM 231 CB ASP A 95 26.924 30.599 3.185 1.00 0.81 C ATOM 232 CG ASP A 95 27.179 31.548 2.012 1.00 1.98 C ATOM 233 OD1 ASP A 95 26.388 32.459 1.829 1.00 2.32 O ATOM 234 OD2 ASP A 95 28.160 31.347 1.316 1.00 3.10 O ATOM 0 H ASP A 95 25.809 29.086 4.975 1.00 0.59 H new ATOM 0 HA ASP A 95 25.162 31.730 3.762 1.00 0.54 H new ATOM 0 HB2 ASP A 95 27.574 30.856 4.022 1.00 0.81 H new ATOM 0 HB3 ASP A 95 27.164 29.576 2.897 1.00 0.81 H new ATOM 239 N GLY A 96 23.678 29.207 2.846 1.00 0.07 N ATOM 240 CA GLY A 96 22.778 28.599 1.811 1.00 0.43 C ATOM 241 C GLY A 96 23.559 28.336 0.522 1.00 0.33 C ATOM 242 O GLY A 96 23.243 28.874 -0.521 1.00 0.46 O ATOM 0 H GLY A 96 23.521 28.877 3.798 1.00 0.07 H new ATOM 0 HA2 GLY A 96 22.357 27.666 2.187 1.00 0.43 H new ATOM 0 HA3 GLY A 96 21.941 29.267 1.608 1.00 0.43 H new ATOM 246 N ASN A 97 24.597 27.532 0.595 1.00 0.12 N ATOM 247 CA ASN A 97 25.430 27.251 -0.618 1.00 0.10 C ATOM 248 C ASN A 97 25.458 25.753 -0.922 1.00 0.15 C ATOM 249 O ASN A 97 24.785 25.284 -1.818 1.00 0.38 O ATOM 250 CB ASN A 97 26.860 27.741 -0.368 1.00 0.17 C ATOM 251 CG ASN A 97 27.619 27.807 -1.696 1.00 0.30 C ATOM 252 OD1 ASN A 97 27.019 27.856 -2.751 1.00 1.31 O ATOM 253 ND2 ASN A 97 28.925 27.809 -1.688 1.00 0.76 N ATOM 0 H ASN A 97 24.902 27.058 1.445 1.00 0.12 H new ATOM 0 HA ASN A 97 24.994 27.772 -1.471 1.00 0.10 H new ATOM 0 HB2 ASN A 97 26.841 28.725 0.101 1.00 0.17 H new ATOM 0 HB3 ASN A 97 27.370 27.068 0.321 1.00 0.17 H new ATOM 0 HD21 ASN A 97 29.440 27.852 -2.567 1.00 0.76 H new ATOM 0 HD22 ASN A 97 29.430 27.768 -0.803 1.00 0.76 H new ATOM 260 N GLY A 98 26.218 24.993 -0.183 1.00 0.08 N ATOM 261 CA GLY A 98 26.240 23.525 -0.468 1.00 0.11 C ATOM 262 C GLY A 98 27.173 22.726 0.460 1.00 0.11 C ATOM 263 O GLY A 98 27.099 21.514 0.487 1.00 0.23 O ATOM 0 H GLY A 98 26.810 25.309 0.585 1.00 0.08 H new ATOM 0 HA2 GLY A 98 25.228 23.131 -0.377 1.00 0.11 H new ATOM 0 HA3 GLY A 98 26.550 23.370 -1.501 1.00 0.11 H new ATOM 267 N TYR A 99 28.055 23.357 1.197 1.00 0.14 N ATOM 268 CA TYR A 99 28.993 22.586 2.086 1.00 0.18 C ATOM 269 C TYR A 99 28.819 22.967 3.565 1.00 0.19 C ATOM 270 O TYR A 99 28.699 24.124 3.916 1.00 0.18 O ATOM 271 CB TYR A 99 30.428 22.904 1.666 1.00 0.15 C ATOM 272 CG TYR A 99 30.649 22.465 0.236 1.00 0.15 C ATOM 273 CD1 TYR A 99 30.178 23.256 -0.820 1.00 0.78 C ATOM 274 CD2 TYR A 99 31.327 21.270 -0.033 1.00 0.81 C ATOM 275 CE1 TYR A 99 30.385 22.849 -2.144 1.00 0.80 C ATOM 276 CE2 TYR A 99 31.533 20.864 -1.357 1.00 0.80 C ATOM 277 CZ TYR A 99 31.062 21.654 -2.412 1.00 0.18 C ATOM 278 OH TYR A 99 31.267 21.254 -3.717 1.00 0.21 O ATOM 0 H TYR A 99 28.169 24.370 1.224 1.00 0.14 H new ATOM 0 HA TYR A 99 28.771 21.524 1.980 1.00 0.18 H new ATOM 0 HB2 TYR A 99 30.617 23.973 1.762 1.00 0.15 H new ATOM 0 HB3 TYR A 99 31.131 22.396 2.326 1.00 0.15 H new ATOM 0 HD1 TYR A 99 29.656 24.179 -0.613 1.00 0.78 H new ATOM 0 HD2 TYR A 99 31.691 20.661 0.781 1.00 0.81 H new ATOM 0 HE1 TYR A 99 30.022 23.458 -2.959 1.00 0.80 H new ATOM 0 HE2 TYR A 99 32.055 19.942 -1.564 1.00 0.80 H new ATOM 0 HH TYR A 99 31.754 20.403 -3.726 1.00 0.21 H new ATOM 288 N ILE A 100 28.880 21.984 4.438 1.00 0.20 N ATOM 289 CA ILE A 100 28.803 22.239 5.912 1.00 0.21 C ATOM 290 C ILE A 100 29.854 21.335 6.543 1.00 0.19 C ATOM 291 O ILE A 100 30.356 20.433 5.901 1.00 0.18 O ATOM 292 CB ILE A 100 27.404 21.941 6.497 1.00 0.23 C ATOM 293 CG1 ILE A 100 27.045 20.453 6.336 1.00 0.26 C ATOM 294 CG2 ILE A 100 26.371 22.805 5.767 1.00 0.17 C ATOM 295 CD1 ILE A 100 25.700 20.153 7.016 1.00 0.31 C ATOM 0 H ILE A 100 28.982 21.001 4.184 1.00 0.20 H new ATOM 0 HA ILE A 100 28.984 23.293 6.123 1.00 0.21 H new ATOM 0 HB ILE A 100 27.407 22.174 7.562 1.00 0.23 H new ATOM 0 HG12 ILE A 100 26.990 20.197 5.278 1.00 0.26 H new ATOM 0 HG13 ILE A 100 27.828 19.833 6.774 1.00 0.26 H new ATOM 0 HG21 ILE A 100 25.379 22.604 6.170 1.00 0.17 H new ATOM 0 HG22 ILE A 100 26.614 23.858 5.907 1.00 0.17 H new ATOM 0 HG23 ILE A 100 26.385 22.568 4.703 1.00 0.17 H new ATOM 0 HD11 ILE A 100 25.458 19.097 6.894 1.00 0.31 H new ATOM 0 HD12 ILE A 100 25.768 20.390 8.078 1.00 0.31 H new ATOM 0 HD13 ILE A 100 24.918 20.759 6.559 1.00 0.31 H new ATOM 307 N SER A 101 30.210 21.542 7.772 1.00 0.21 N ATOM 308 CA SER A 101 31.242 20.652 8.372 1.00 0.19 C ATOM 309 C SER A 101 30.645 19.271 8.662 1.00 0.15 C ATOM 310 O SER A 101 29.491 19.122 9.002 1.00 0.14 O ATOM 311 CB SER A 101 31.804 21.262 9.650 1.00 0.20 C ATOM 312 OG SER A 101 30.772 21.364 10.620 1.00 0.17 O ATOM 0 H SER A 101 29.843 22.273 8.381 1.00 0.21 H new ATOM 0 HA SER A 101 32.058 20.541 7.658 1.00 0.19 H new ATOM 0 HB2 SER A 101 32.618 20.646 10.033 1.00 0.20 H new ATOM 0 HB3 SER A 101 32.221 22.247 9.442 1.00 0.20 H new ATOM 0 HG SER A 101 30.967 22.107 11.228 1.00 0.17 H new ATOM 318 N ALA A 102 31.438 18.262 8.482 1.00 0.11 N ATOM 319 CA ALA A 102 30.947 16.867 8.695 1.00 0.07 C ATOM 320 C ALA A 102 30.317 16.695 10.082 1.00 0.04 C ATOM 321 O ALA A 102 29.331 16.001 10.230 1.00 0.03 O ATOM 322 CB ALA A 102 32.132 15.906 8.540 1.00 0.04 C ATOM 0 H ALA A 102 32.414 18.336 8.194 1.00 0.11 H new ATOM 0 HA ALA A 102 30.176 16.649 7.956 1.00 0.07 H new ATOM 0 HB1 ALA A 102 31.792 14.882 8.692 1.00 0.04 H new ATOM 0 HB2 ALA A 102 32.551 16.004 7.539 1.00 0.04 H new ATOM 0 HB3 ALA A 102 32.896 16.148 9.279 1.00 0.04 H new ATOM 328 N ALA A 103 30.847 17.314 11.092 1.00 0.06 N ATOM 329 CA ALA A 103 30.216 17.153 12.432 1.00 0.06 C ATOM 330 C ALA A 103 28.820 17.742 12.343 1.00 0.04 C ATOM 331 O ALA A 103 27.865 17.199 12.862 1.00 0.07 O ATOM 332 CB ALA A 103 31.033 17.901 13.488 1.00 0.12 C ATOM 0 H ALA A 103 31.672 17.913 11.056 1.00 0.06 H new ATOM 0 HA ALA A 103 30.176 16.102 12.718 1.00 0.06 H new ATOM 0 HB1 ALA A 103 30.565 17.778 14.465 1.00 0.12 H new ATOM 0 HB2 ALA A 103 32.045 17.498 13.518 1.00 0.12 H new ATOM 0 HB3 ALA A 103 31.072 18.961 13.235 1.00 0.12 H new ATOM 338 N GLU A 104 28.692 18.851 11.663 1.00 0.04 N ATOM 339 CA GLU A 104 27.358 19.473 11.513 1.00 0.05 C ATOM 340 C GLU A 104 26.449 18.487 10.754 1.00 0.05 C ATOM 341 O GLU A 104 25.309 18.277 11.114 1.00 0.17 O ATOM 342 CB GLU A 104 27.471 20.808 10.754 1.00 0.08 C ATOM 343 CG GLU A 104 27.698 21.963 11.739 1.00 0.66 C ATOM 344 CD GLU A 104 29.002 21.741 12.508 1.00 0.61 C ATOM 345 OE1 GLU A 104 29.126 20.706 13.141 1.00 0.43 O ATOM 346 OE2 GLU A 104 29.853 22.613 12.455 1.00 0.81 O ATOM 0 H GLU A 104 29.458 19.348 11.208 1.00 0.04 H new ATOM 0 HA GLU A 104 26.931 19.687 12.493 1.00 0.05 H new ATOM 0 HB2 GLU A 104 28.295 20.761 10.042 1.00 0.08 H new ATOM 0 HB3 GLU A 104 26.562 20.985 10.178 1.00 0.08 H new ATOM 0 HG2 GLU A 104 27.740 22.910 11.200 1.00 0.66 H new ATOM 0 HG3 GLU A 104 26.862 22.029 12.435 1.00 0.66 H new ATOM 353 N LEU A 105 26.965 17.865 9.723 1.00 0.07 N ATOM 354 CA LEU A 105 26.179 16.865 8.926 1.00 0.04 C ATOM 355 C LEU A 105 25.748 15.713 9.831 1.00 0.05 C ATOM 356 O LEU A 105 24.596 15.326 9.848 1.00 0.04 O ATOM 357 CB LEU A 105 27.107 16.345 7.808 1.00 0.02 C ATOM 358 CG LEU A 105 26.360 15.264 6.897 1.00 0.03 C ATOM 359 CD1 LEU A 105 26.047 15.648 5.400 1.00 0.13 C ATOM 360 CD2 LEU A 105 27.194 13.983 6.856 1.00 0.16 C ATOM 0 H LEU A 105 27.919 18.010 9.391 1.00 0.07 H new ATOM 0 HA LEU A 105 25.283 17.317 8.501 1.00 0.04 H new ATOM 0 HB2 LEU A 105 27.439 17.179 7.190 1.00 0.02 H new ATOM 0 HB3 LEU A 105 27.999 15.900 8.249 1.00 0.02 H new ATOM 0 HG LEU A 105 25.389 15.166 7.382 1.00 0.03 H new ATOM 0 HD11 LEU A 105 25.540 14.817 4.910 1.00 0.13 H new ATOM 0 HD12 LEU A 105 25.406 16.529 5.377 1.00 0.13 H new ATOM 0 HD13 LEU A 105 26.979 15.863 4.877 1.00 0.13 H new ATOM 0 HD21 LEU A 105 26.691 13.241 6.236 1.00 0.16 H new ATOM 0 HD22 LEU A 105 28.176 14.201 6.436 1.00 0.16 H new ATOM 0 HD23 LEU A 105 27.311 13.592 7.867 1.00 0.16 H new ATOM 372 N ARG A 106 26.654 15.159 10.592 1.00 0.09 N ATOM 373 CA ARG A 106 26.268 14.039 11.492 1.00 0.13 C ATOM 374 C ARG A 106 25.193 14.562 12.436 1.00 0.12 C ATOM 375 O ARG A 106 24.292 13.852 12.814 1.00 0.11 O ATOM 376 CB ARG A 106 27.480 13.560 12.308 1.00 0.23 C ATOM 377 CG ARG A 106 28.383 12.647 11.469 1.00 1.61 C ATOM 378 CD ARG A 106 29.372 11.928 12.398 1.00 1.56 C ATOM 379 NE ARG A 106 29.734 12.827 13.531 1.00 2.66 N ATOM 380 CZ ARG A 106 30.316 12.338 14.592 1.00 2.57 C ATOM 381 NH1 ARG A 106 30.568 11.059 14.664 1.00 3.52 N ATOM 382 NH2 ARG A 106 30.641 13.126 15.581 1.00 2.04 N ATOM 0 H ARG A 106 27.636 15.432 10.628 1.00 0.09 H new ATOM 0 HA ARG A 106 25.901 13.196 10.906 1.00 0.13 H new ATOM 0 HB2 ARG A 106 28.051 14.421 12.657 1.00 0.23 H new ATOM 0 HB3 ARG A 106 27.138 13.024 13.193 1.00 0.23 H new ATOM 0 HG2 ARG A 106 27.781 11.919 10.925 1.00 1.61 H new ATOM 0 HG3 ARG A 106 28.923 13.233 10.725 1.00 1.61 H new ATOM 0 HD2 ARG A 106 28.928 11.008 12.778 1.00 1.56 H new ATOM 0 HD3 ARG A 106 30.267 11.645 11.844 1.00 1.56 H new ATOM 0 HE ARG A 106 29.527 13.824 13.477 1.00 2.66 H new ATOM 0 HH11 ARG A 106 30.310 10.444 13.892 1.00 3.52 H new ATOM 0 HH12 ARG A 106 31.023 10.675 15.492 1.00 3.52 H new ATOM 0 HH21 ARG A 106 30.440 14.124 15.525 1.00 2.04 H new ATOM 0 HH22 ARG A 106 31.096 12.743 16.410 1.00 2.04 H new ATOM 396 N HIS A 107 25.293 15.802 12.811 1.00 0.12 N ATOM 397 CA HIS A 107 24.289 16.387 13.743 1.00 0.15 C ATOM 398 C HIS A 107 22.946 16.579 13.039 1.00 0.12 C ATOM 399 O HIS A 107 21.907 16.272 13.589 1.00 0.16 O ATOM 400 CB HIS A 107 24.822 17.732 14.244 1.00 0.18 C ATOM 401 CG HIS A 107 24.123 18.118 15.512 1.00 0.23 C ATOM 402 ND1 HIS A 107 24.066 17.288 16.619 1.00 0.49 N ATOM 403 CD2 HIS A 107 23.452 19.252 15.857 1.00 0.28 C ATOM 404 CE1 HIS A 107 23.376 17.938 17.575 1.00 0.45 C ATOM 405 NE2 HIS A 107 22.977 19.144 17.161 1.00 0.26 N ATOM 0 H HIS A 107 26.030 16.441 12.512 1.00 0.12 H new ATOM 0 HA HIS A 107 24.130 15.711 14.583 1.00 0.15 H new ATOM 0 HB2 HIS A 107 25.896 17.666 14.417 1.00 0.18 H new ATOM 0 HB3 HIS A 107 24.668 18.499 13.485 1.00 0.18 H new ATOM 0 HD2 HIS A 107 23.310 20.108 15.214 1.00 0.28 H new ATOM 0 HE1 HIS A 107 23.170 17.534 18.555 1.00 0.45 H new ATOM 0 HE2 HIS A 107 22.441 19.835 17.686 1.00 0.26 H new ATOM 413 N VAL A 108 22.940 17.073 11.826 1.00 0.08 N ATOM 414 CA VAL A 108 21.647 17.255 11.126 1.00 0.09 C ATOM 415 C VAL A 108 20.962 15.890 11.030 1.00 0.09 C ATOM 416 O VAL A 108 19.771 15.753 11.230 1.00 0.10 O ATOM 417 CB VAL A 108 21.895 17.764 9.698 1.00 0.09 C ATOM 418 CG1 VAL A 108 20.552 18.164 9.055 1.00 0.10 C ATOM 419 CG2 VAL A 108 22.844 18.974 9.731 1.00 0.09 C ATOM 0 H VAL A 108 23.768 17.353 11.301 1.00 0.08 H new ATOM 0 HA VAL A 108 21.032 17.971 11.671 1.00 0.09 H new ATOM 0 HB VAL A 108 22.355 16.972 9.107 1.00 0.09 H new ATOM 0 HG11 VAL A 108 20.727 18.525 8.042 1.00 0.10 H new ATOM 0 HG12 VAL A 108 19.892 17.297 9.022 1.00 0.10 H new ATOM 0 HG13 VAL A 108 20.086 18.953 9.646 1.00 0.10 H new ATOM 0 HG21 VAL A 108 23.015 19.330 8.715 1.00 0.09 H new ATOM 0 HG22 VAL A 108 22.396 19.771 10.324 1.00 0.09 H new ATOM 0 HG23 VAL A 108 23.794 18.679 10.177 1.00 0.09 H new ATOM 429 N MET A 109 21.723 14.881 10.674 1.00 0.09 N ATOM 430 CA MET A 109 21.145 13.519 10.502 1.00 0.10 C ATOM 431 C MET A 109 20.618 12.953 11.832 1.00 0.09 C ATOM 432 O MET A 109 19.689 12.171 11.847 1.00 0.10 O ATOM 433 CB MET A 109 22.214 12.575 9.929 1.00 0.10 C ATOM 434 CG MET A 109 22.702 13.120 8.588 1.00 0.10 C ATOM 435 SD MET A 109 24.227 12.272 8.107 1.00 0.12 S ATOM 436 CE MET A 109 23.467 10.817 7.343 1.00 0.08 C ATOM 0 H MET A 109 22.725 14.948 10.495 1.00 0.09 H new ATOM 0 HA MET A 109 20.304 13.596 9.813 1.00 0.10 H new ATOM 0 HB2 MET A 109 23.049 12.487 10.624 1.00 0.10 H new ATOM 0 HB3 MET A 109 21.801 11.575 9.799 1.00 0.10 H new ATOM 0 HG2 MET A 109 21.937 12.975 7.825 1.00 0.10 H new ATOM 0 HG3 MET A 109 22.879 14.193 8.663 1.00 0.10 H new ATOM 0 HE1 MET A 109 24.247 10.151 6.973 1.00 0.08 H new ATOM 0 HE2 MET A 109 22.862 10.292 8.082 1.00 0.08 H new ATOM 0 HE3 MET A 109 22.834 11.131 6.513 1.00 0.08 H new ATOM 446 N THR A 110 21.214 13.307 12.947 1.00 0.08 N ATOM 447 CA THR A 110 20.751 12.748 14.250 1.00 0.10 C ATOM 448 C THR A 110 19.504 13.514 14.746 1.00 0.15 C ATOM 449 O THR A 110 18.708 12.983 15.494 1.00 0.16 O ATOM 450 CB THR A 110 21.923 12.850 15.262 1.00 0.15 C ATOM 451 OG1 THR A 110 23.025 13.458 14.623 1.00 0.15 O ATOM 452 CG2 THR A 110 22.349 11.454 15.762 1.00 0.18 C ATOM 0 H THR A 110 21.998 13.957 13.007 1.00 0.08 H new ATOM 0 HA THR A 110 20.462 11.703 14.139 1.00 0.10 H new ATOM 0 HB THR A 110 21.593 13.441 16.116 1.00 0.15 H new ATOM 0 HG1 THR A 110 23.384 12.852 13.942 1.00 0.15 H new ATOM 0 HG21 THR A 110 23.172 11.556 16.470 1.00 0.18 H new ATOM 0 HG22 THR A 110 21.505 10.971 16.254 1.00 0.18 H new ATOM 0 HG23 THR A 110 22.672 10.847 14.916 1.00 0.18 H new ATOM 460 N ASN A 111 19.323 14.750 14.346 1.00 0.21 N ATOM 461 CA ASN A 111 18.125 15.523 14.811 1.00 0.29 C ATOM 462 C ASN A 111 16.888 15.135 13.989 1.00 0.30 C ATOM 463 O ASN A 111 15.782 15.114 14.492 1.00 0.35 O ATOM 464 CB ASN A 111 18.387 17.024 14.666 1.00 0.35 C ATOM 465 CG ASN A 111 17.355 17.802 15.484 1.00 0.46 C ATOM 466 OD1 ASN A 111 16.752 17.264 16.392 1.00 1.12 O ATOM 467 ND2 ASN A 111 17.124 19.054 15.200 1.00 0.78 N ATOM 0 H ASN A 111 19.950 15.256 13.720 1.00 0.21 H new ATOM 0 HA ASN A 111 17.942 15.286 15.859 1.00 0.29 H new ATOM 0 HB2 ASN A 111 19.394 17.263 15.008 1.00 0.35 H new ATOM 0 HB3 ASN A 111 18.330 17.315 13.617 1.00 0.35 H new ATOM 0 HD21 ASN A 111 16.438 19.581 15.740 1.00 0.78 H new ATOM 0 HD22 ASN A 111 17.630 19.506 14.438 1.00 0.78 H new ATOM 474 N LEU A 112 17.057 14.861 12.736 1.00 0.28 N ATOM 475 CA LEU A 112 15.886 14.507 11.864 1.00 0.32 C ATOM 476 C LEU A 112 15.178 13.245 12.364 1.00 0.36 C ATOM 477 O LEU A 112 14.167 12.832 11.832 1.00 0.43 O ATOM 478 CB LEU A 112 16.404 14.271 10.437 1.00 0.30 C ATOM 479 CG LEU A 112 16.592 15.621 9.707 1.00 0.29 C ATOM 480 CD1 LEU A 112 17.617 15.470 8.577 1.00 0.22 C ATOM 481 CD2 LEU A 112 15.262 16.092 9.104 1.00 0.45 C ATOM 0 H LEU A 112 17.960 14.864 12.262 1.00 0.28 H new ATOM 0 HA LEU A 112 15.165 15.325 11.888 1.00 0.32 H new ATOM 0 HB2 LEU A 112 17.351 13.732 10.471 1.00 0.30 H new ATOM 0 HB3 LEU A 112 15.701 13.646 9.886 1.00 0.30 H new ATOM 0 HG LEU A 112 16.945 16.354 10.433 1.00 0.29 H new ATOM 0 HD11 LEU A 112 17.742 16.426 8.069 1.00 0.22 H new ATOM 0 HD12 LEU A 112 18.573 15.152 8.993 1.00 0.22 H new ATOM 0 HD13 LEU A 112 17.266 14.724 7.864 1.00 0.22 H new ATOM 0 HD21 LEU A 112 15.411 17.044 8.594 1.00 0.45 H new ATOM 0 HD22 LEU A 112 14.903 15.350 8.391 1.00 0.45 H new ATOM 0 HD23 LEU A 112 14.526 16.218 9.899 1.00 0.45 H new ATOM 493 N GLY A 113 15.662 12.683 13.412 1.00 0.35 N ATOM 494 CA GLY A 113 14.960 11.495 13.984 1.00 0.41 C ATOM 495 C GLY A 113 15.274 10.232 13.194 1.00 0.25 C ATOM 496 O GLY A 113 14.546 9.262 13.266 1.00 0.23 O ATOM 0 H GLY A 113 16.504 12.979 13.905 1.00 0.35 H new ATOM 0 HA2 GLY A 113 15.258 11.360 15.024 1.00 0.41 H new ATOM 0 HA3 GLY A 113 13.884 11.670 13.981 1.00 0.41 H new ATOM 500 N GLU A 114 16.314 10.218 12.427 1.00 0.23 N ATOM 501 CA GLU A 114 16.622 9.006 11.628 1.00 0.16 C ATOM 502 C GLU A 114 17.225 7.963 12.579 1.00 0.17 C ATOM 503 O GLU A 114 17.991 8.292 13.463 1.00 0.30 O ATOM 504 CB GLU A 114 17.689 9.374 10.584 1.00 0.31 C ATOM 505 CG GLU A 114 17.062 10.222 9.473 1.00 0.32 C ATOM 506 CD GLU A 114 16.128 9.352 8.631 1.00 1.29 C ATOM 507 OE1 GLU A 114 16.279 8.142 8.674 1.00 2.29 O ATOM 508 OE2 GLU A 114 15.277 9.910 7.958 1.00 1.69 O ATOM 0 H GLU A 114 16.968 10.992 12.315 1.00 0.23 H new ATOM 0 HA GLU A 114 15.726 8.622 11.140 1.00 0.16 H new ATOM 0 HB2 GLU A 114 18.501 9.925 11.060 1.00 0.31 H new ATOM 0 HB3 GLU A 114 18.123 8.468 10.161 1.00 0.31 H new ATOM 0 HG2 GLU A 114 16.508 11.055 9.906 1.00 0.32 H new ATOM 0 HG3 GLU A 114 17.842 10.650 8.844 1.00 0.32 H new ATOM 515 N LYS A 115 16.859 6.697 12.421 1.00 0.05 N ATOM 516 CA LYS A 115 17.381 5.633 13.331 1.00 0.07 C ATOM 517 C LYS A 115 18.460 4.845 12.623 1.00 0.16 C ATOM 518 O LYS A 115 18.423 3.635 12.520 1.00 0.16 O ATOM 519 CB LYS A 115 16.266 4.708 13.792 1.00 0.13 C ATOM 520 CG LYS A 115 15.348 5.451 14.766 1.00 0.23 C ATOM 521 CD LYS A 115 14.378 4.461 15.421 1.00 0.62 C ATOM 522 CE LYS A 115 13.391 3.923 14.379 1.00 0.67 C ATOM 523 NZ LYS A 115 12.217 3.321 15.073 1.00 1.51 N ATOM 0 H LYS A 115 16.221 6.367 11.697 1.00 0.05 H new ATOM 0 HA LYS A 115 17.803 6.110 14.216 1.00 0.07 H new ATOM 0 HB2 LYS A 115 15.693 4.357 12.933 1.00 0.13 H new ATOM 0 HB3 LYS A 115 16.688 3.827 14.275 1.00 0.13 H new ATOM 0 HG2 LYS A 115 15.942 5.952 15.530 1.00 0.23 H new ATOM 0 HG3 LYS A 115 14.791 6.225 14.237 1.00 0.23 H new ATOM 0 HD2 LYS A 115 14.934 3.636 15.867 1.00 0.62 H new ATOM 0 HD3 LYS A 115 13.835 4.952 16.228 1.00 0.62 H new ATOM 0 HE2 LYS A 115 13.065 4.729 13.721 1.00 0.67 H new ATOM 0 HE3 LYS A 115 13.878 3.177 13.752 1.00 0.67 H new ATOM 0 HZ1 LYS A 115 11.546 2.955 14.367 1.00 1.51 H new ATOM 0 HZ2 LYS A 115 12.536 2.542 15.683 1.00 1.51 H new ATOM 0 HZ3 LYS A 115 11.748 4.045 15.654 1.00 1.51 H new ATOM 537 N LEU A 116 19.444 5.543 12.182 1.00 0.29 N ATOM 538 CA LEU A 116 20.604 4.918 11.515 1.00 0.43 C ATOM 539 C LEU A 116 21.654 4.811 12.646 1.00 0.31 C ATOM 540 O LEU A 116 21.727 5.658 13.513 1.00 0.48 O ATOM 541 CB LEU A 116 20.973 5.811 10.291 1.00 0.69 C ATOM 542 CG LEU A 116 22.423 6.200 10.314 1.00 2.59 C ATOM 543 CD1 LEU A 116 23.242 4.956 9.937 1.00 3.39 C ATOM 544 CD2 LEU A 116 22.684 7.355 9.305 1.00 3.77 C ATOM 0 H LEU A 116 19.499 6.559 12.257 1.00 0.29 H new ATOM 0 HA LEU A 116 20.465 3.925 11.089 1.00 0.43 H new ATOM 0 HB2 LEU A 116 20.753 5.275 9.368 1.00 0.69 H new ATOM 0 HB3 LEU A 116 20.354 6.708 10.293 1.00 0.69 H new ATOM 0 HG LEU A 116 22.711 6.555 11.303 1.00 2.59 H new ATOM 0 HD11 LEU A 116 24.304 5.203 9.944 1.00 3.39 H new ATOM 0 HD12 LEU A 116 23.050 4.162 10.658 1.00 3.39 H new ATOM 0 HD13 LEU A 116 22.954 4.619 8.941 1.00 3.39 H new ATOM 0 HD21 LEU A 116 23.739 7.629 9.330 1.00 3.77 H new ATOM 0 HD22 LEU A 116 22.418 7.027 8.300 1.00 3.77 H new ATOM 0 HD23 LEU A 116 22.078 8.219 9.577 1.00 3.77 H new ATOM 556 N THR A 117 22.424 3.752 12.673 1.00 0.28 N ATOM 557 CA THR A 117 23.415 3.572 13.786 1.00 0.13 C ATOM 558 C THR A 117 24.696 4.398 13.575 1.00 0.22 C ATOM 559 O THR A 117 24.997 4.843 12.490 1.00 0.25 O ATOM 560 CB THR A 117 23.784 2.090 13.887 1.00 0.09 C ATOM 561 OG1 THR A 117 24.162 1.607 12.604 1.00 0.18 O ATOM 562 CG2 THR A 117 22.581 1.296 14.399 1.00 0.30 C ATOM 0 H THR A 117 22.412 3.006 11.978 1.00 0.28 H new ATOM 0 HA THR A 117 22.947 3.924 14.705 1.00 0.13 H new ATOM 0 HB THR A 117 24.617 1.970 14.580 1.00 0.09 H new ATOM 0 HG1 THR A 117 24.400 0.659 12.669 1.00 0.18 H new ATOM 0 HG21 THR A 117 22.845 0.241 14.470 1.00 0.30 H new ATOM 0 HG22 THR A 117 22.293 1.666 15.383 1.00 0.30 H new ATOM 0 HG23 THR A 117 21.746 1.415 13.709 1.00 0.30 H new ATOM 570 N ASP A 118 25.449 4.604 14.631 1.00 0.30 N ATOM 571 CA ASP A 118 26.712 5.403 14.522 1.00 0.39 C ATOM 572 C ASP A 118 27.679 4.711 13.538 1.00 0.35 C ATOM 573 O ASP A 118 28.359 5.366 12.774 1.00 0.38 O ATOM 574 CB ASP A 118 27.377 5.519 15.899 1.00 0.47 C ATOM 575 CG ASP A 118 26.548 6.442 16.794 1.00 0.45 C ATOM 576 OD1 ASP A 118 25.762 7.207 16.259 1.00 1.60 O ATOM 577 OD2 ASP A 118 26.714 6.368 18.001 1.00 0.69 O ATOM 0 H ASP A 118 25.242 4.252 15.566 1.00 0.30 H new ATOM 0 HA ASP A 118 26.473 6.401 14.155 1.00 0.39 H new ATOM 0 HB2 ASP A 118 27.463 4.533 16.357 1.00 0.47 H new ATOM 0 HB3 ASP A 118 28.389 5.911 15.793 1.00 0.47 H new ATOM 582 N GLU A 119 27.780 3.396 13.573 1.00 0.29 N ATOM 583 CA GLU A 119 28.745 2.698 12.658 1.00 0.26 C ATOM 584 C GLU A 119 28.295 2.878 11.211 1.00 0.24 C ATOM 585 O GLU A 119 29.053 3.320 10.373 1.00 0.32 O ATOM 586 CB GLU A 119 28.810 1.209 13.003 1.00 0.24 C ATOM 587 CG GLU A 119 29.508 1.022 14.352 1.00 0.29 C ATOM 588 CD GLU A 119 28.601 1.534 15.473 1.00 0.96 C ATOM 589 OE1 GLU A 119 27.410 1.657 15.235 1.00 1.48 O ATOM 590 OE2 GLU A 119 29.112 1.792 16.550 1.00 1.75 O ATOM 0 H GLU A 119 27.242 2.785 14.188 1.00 0.29 H new ATOM 0 HA GLU A 119 29.737 3.131 12.784 1.00 0.26 H new ATOM 0 HB2 GLU A 119 27.804 0.791 13.042 1.00 0.24 H new ATOM 0 HB3 GLU A 119 29.350 0.669 12.225 1.00 0.24 H new ATOM 0 HG2 GLU A 119 29.740 -0.031 14.510 1.00 0.29 H new ATOM 0 HG3 GLU A 119 30.455 1.562 14.361 1.00 0.29 H new ATOM 597 N GLU A 120 27.068 2.557 10.903 1.00 0.22 N ATOM 598 CA GLU A 120 26.599 2.742 9.502 1.00 0.23 C ATOM 599 C GLU A 120 26.961 4.174 9.066 1.00 0.25 C ATOM 600 O GLU A 120 27.441 4.387 7.972 1.00 0.32 O ATOM 601 CB GLU A 120 25.082 2.501 9.430 1.00 0.23 C ATOM 602 CG GLU A 120 24.796 1.010 9.216 1.00 0.24 C ATOM 603 CD GLU A 120 23.284 0.786 9.151 1.00 0.35 C ATOM 604 OE1 GLU A 120 22.554 1.719 9.445 1.00 0.68 O ATOM 605 OE2 GLU A 120 22.881 -0.314 8.809 1.00 0.62 O ATOM 0 H GLU A 120 26.378 2.179 11.552 1.00 0.22 H new ATOM 0 HA GLU A 120 27.078 2.029 8.831 1.00 0.23 H new ATOM 0 HB2 GLU A 120 24.607 2.842 10.350 1.00 0.23 H new ATOM 0 HB3 GLU A 120 24.652 3.083 8.615 1.00 0.23 H new ATOM 0 HG2 GLU A 120 25.265 0.667 8.294 1.00 0.24 H new ATOM 0 HG3 GLU A 120 25.227 0.426 10.029 1.00 0.24 H new ATOM 612 N VAL A 121 26.787 5.157 9.927 1.00 0.19 N ATOM 613 CA VAL A 121 27.186 6.546 9.535 1.00 0.19 C ATOM 614 C VAL A 121 28.686 6.536 9.241 1.00 0.20 C ATOM 615 O VAL A 121 29.137 7.089 8.258 1.00 0.23 O ATOM 616 CB VAL A 121 26.899 7.571 10.661 1.00 0.18 C ATOM 617 CG1 VAL A 121 27.729 8.849 10.461 1.00 0.44 C ATOM 618 CG2 VAL A 121 25.433 7.970 10.626 1.00 0.44 C ATOM 0 H VAL A 121 26.394 5.058 10.863 1.00 0.19 H new ATOM 0 HA VAL A 121 26.605 6.845 8.662 1.00 0.19 H new ATOM 0 HB VAL A 121 27.158 7.104 11.611 1.00 0.18 H new ATOM 0 HG11 VAL A 121 27.511 9.554 11.263 1.00 0.44 H new ATOM 0 HG12 VAL A 121 28.790 8.600 10.475 1.00 0.44 H new ATOM 0 HG13 VAL A 121 27.476 9.301 9.502 1.00 0.44 H new ATOM 0 HG21 VAL A 121 25.233 8.691 11.419 1.00 0.44 H new ATOM 0 HG22 VAL A 121 25.201 8.419 9.660 1.00 0.44 H new ATOM 0 HG23 VAL A 121 24.812 7.087 10.774 1.00 0.44 H new ATOM 628 N ASP A 122 29.466 5.925 10.090 1.00 0.18 N ATOM 629 CA ASP A 122 30.934 5.889 9.873 1.00 0.18 C ATOM 630 C ASP A 122 31.239 5.209 8.529 1.00 0.19 C ATOM 631 O ASP A 122 32.088 5.650 7.779 1.00 0.22 O ATOM 632 CB ASP A 122 31.609 5.106 11.009 1.00 0.21 C ATOM 633 CG ASP A 122 31.602 5.945 12.290 1.00 0.33 C ATOM 634 OD1 ASP A 122 31.428 7.148 12.190 1.00 0.80 O ATOM 635 OD2 ASP A 122 31.770 5.368 13.352 1.00 1.29 O ATOM 0 H ASP A 122 29.143 5.446 10.931 1.00 0.18 H new ATOM 0 HA ASP A 122 31.320 6.908 9.861 1.00 0.18 H new ATOM 0 HB2 ASP A 122 31.085 4.165 11.176 1.00 0.21 H new ATOM 0 HB3 ASP A 122 32.633 4.856 10.732 1.00 0.21 H new ATOM 640 N GLU A 123 30.527 4.157 8.202 1.00 0.18 N ATOM 641 CA GLU A 123 30.745 3.474 6.891 1.00 0.19 C ATOM 642 C GLU A 123 30.354 4.461 5.780 1.00 0.17 C ATOM 643 O GLU A 123 31.031 4.578 4.777 1.00 0.18 O ATOM 644 CB GLU A 123 29.857 2.213 6.814 1.00 0.20 C ATOM 645 CG GLU A 123 30.612 0.997 7.371 1.00 1.72 C ATOM 646 CD GLU A 123 29.715 -0.239 7.294 1.00 2.29 C ATOM 647 OE1 GLU A 123 28.535 -0.075 7.030 1.00 3.19 O ATOM 648 OE2 GLU A 123 30.222 -1.330 7.501 1.00 2.51 O ATOM 0 H GLU A 123 29.803 3.742 8.789 1.00 0.18 H new ATOM 0 HA GLU A 123 31.786 3.172 6.779 1.00 0.19 H new ATOM 0 HB2 GLU A 123 28.939 2.371 7.380 1.00 0.20 H new ATOM 0 HB3 GLU A 123 29.566 2.027 5.780 1.00 0.20 H new ATOM 0 HG2 GLU A 123 31.527 0.832 6.802 1.00 1.72 H new ATOM 0 HG3 GLU A 123 30.908 1.181 8.404 1.00 1.72 H new ATOM 655 N MET A 124 29.286 5.192 5.957 1.00 0.14 N ATOM 656 CA MET A 124 28.886 6.185 4.914 1.00 0.12 C ATOM 657 C MET A 124 29.921 7.304 4.868 1.00 0.09 C ATOM 658 O MET A 124 30.151 7.915 3.843 1.00 0.09 O ATOM 659 CB MET A 124 27.508 6.750 5.238 1.00 0.11 C ATOM 660 CG MET A 124 26.470 5.622 5.234 1.00 0.17 C ATOM 661 SD MET A 124 24.965 6.184 6.070 1.00 1.63 S ATOM 662 CE MET A 124 23.942 4.739 5.693 1.00 1.81 C ATOM 0 H MET A 124 28.676 5.146 6.773 1.00 0.14 H new ATOM 0 HA MET A 124 28.839 5.698 3.940 1.00 0.12 H new ATOM 0 HB2 MET A 124 27.525 7.238 6.213 1.00 0.11 H new ATOM 0 HB3 MET A 124 27.235 7.510 4.506 1.00 0.11 H new ATOM 0 HG2 MET A 124 26.241 5.327 4.210 1.00 0.17 H new ATOM 0 HG3 MET A 124 26.871 4.742 5.737 1.00 0.17 H new ATOM 0 HE1 MET A 124 22.949 4.874 6.122 1.00 1.81 H new ATOM 0 HE2 MET A 124 23.857 4.625 4.612 1.00 1.81 H new ATOM 0 HE3 MET A 124 24.402 3.847 6.117 1.00 1.81 H new ATOM 672 N ILE A 125 30.558 7.564 5.975 1.00 0.09 N ATOM 673 CA ILE A 125 31.592 8.630 5.997 1.00 0.07 C ATOM 674 C ILE A 125 32.879 8.140 5.320 1.00 0.08 C ATOM 675 O ILE A 125 33.510 8.866 4.578 1.00 0.08 O ATOM 676 CB ILE A 125 31.879 9.045 7.451 1.00 0.07 C ATOM 677 CG1 ILE A 125 30.706 9.893 7.965 1.00 0.06 C ATOM 678 CG2 ILE A 125 33.187 9.858 7.526 1.00 0.09 C ATOM 679 CD1 ILE A 125 30.855 10.143 9.467 1.00 0.07 C ATOM 0 H ILE A 125 30.407 7.085 6.863 1.00 0.09 H new ATOM 0 HA ILE A 125 31.221 9.495 5.446 1.00 0.07 H new ATOM 0 HB ILE A 125 31.991 8.154 8.069 1.00 0.07 H new ATOM 0 HG12 ILE A 125 30.673 10.843 7.432 1.00 0.06 H new ATOM 0 HG13 ILE A 125 29.764 9.383 7.765 1.00 0.06 H new ATOM 0 HG21 ILE A 125 33.378 10.145 8.560 1.00 0.09 H new ATOM 0 HG22 ILE A 125 34.014 9.251 7.159 1.00 0.09 H new ATOM 0 HG23 ILE A 125 33.094 10.754 6.912 1.00 0.09 H new ATOM 0 HD11 ILE A 125 30.018 10.745 9.820 1.00 0.07 H new ATOM 0 HD12 ILE A 125 30.865 9.190 9.995 1.00 0.07 H new ATOM 0 HD13 ILE A 125 31.789 10.673 9.657 1.00 0.07 H new ATOM 691 N ARG A 126 33.290 6.930 5.586 1.00 0.13 N ATOM 692 CA ARG A 126 34.555 6.429 4.970 1.00 0.15 C ATOM 693 C ARG A 126 34.411 6.423 3.448 1.00 0.10 C ATOM 694 O ARG A 126 35.353 6.715 2.738 1.00 0.09 O ATOM 695 CB ARG A 126 34.863 5.011 5.481 1.00 0.22 C ATOM 696 CG ARG A 126 35.572 5.081 6.846 1.00 0.47 C ATOM 697 CD ARG A 126 35.835 3.659 7.389 1.00 0.81 C ATOM 698 NE ARG A 126 35.495 3.600 8.848 1.00 1.67 N ATOM 699 CZ ARG A 126 35.915 4.515 9.684 1.00 2.87 C ATOM 700 NH1 ARG A 126 36.741 5.446 9.290 1.00 4.42 N ATOM 701 NH2 ARG A 126 35.531 4.477 10.931 1.00 3.16 N ATOM 0 H ARG A 126 32.810 6.270 6.198 1.00 0.13 H new ATOM 0 HA ARG A 126 35.379 7.085 5.249 1.00 0.15 H new ATOM 0 HB2 ARG A 126 33.939 4.440 5.572 1.00 0.22 H new ATOM 0 HB3 ARG A 126 35.492 4.486 4.762 1.00 0.22 H new ATOM 0 HG2 ARG A 126 36.515 5.619 6.746 1.00 0.47 H new ATOM 0 HG3 ARG A 126 34.959 5.640 7.553 1.00 0.47 H new ATOM 0 HD2 ARG A 126 35.237 2.933 6.838 1.00 0.81 H new ATOM 0 HD3 ARG A 126 36.881 3.390 7.239 1.00 0.81 H new ATOM 0 HE ARG A 126 34.924 2.830 9.197 1.00 1.67 H new ATOM 0 HH11 ARG A 126 37.065 5.465 8.323 1.00 4.42 H new ATOM 0 HH12 ARG A 126 37.063 6.155 9.949 1.00 4.42 H new ATOM 0 HH21 ARG A 126 34.906 3.736 11.250 1.00 3.16 H new ATOM 0 HH22 ARG A 126 35.856 5.188 11.586 1.00 3.16 H new ATOM 715 N GLU A 127 33.258 6.088 2.922 1.00 0.11 N ATOM 716 CA GLU A 127 33.096 6.064 1.442 1.00 0.09 C ATOM 717 C GLU A 127 32.934 7.519 0.942 1.00 0.09 C ATOM 718 O GLU A 127 33.252 7.826 -0.189 1.00 0.12 O ATOM 719 CB GLU A 127 31.858 5.224 1.058 1.00 0.16 C ATOM 720 CG GLU A 127 32.230 3.738 1.037 1.00 0.26 C ATOM 721 CD GLU A 127 30.996 2.907 0.683 1.00 0.81 C ATOM 722 OE1 GLU A 127 29.904 3.448 0.744 1.00 1.95 O ATOM 723 OE2 GLU A 127 31.163 1.743 0.358 1.00 0.98 O ATOM 0 H GLU A 127 32.427 5.832 3.455 1.00 0.11 H new ATOM 0 HA GLU A 127 33.972 5.611 0.978 1.00 0.09 H new ATOM 0 HB2 GLU A 127 31.053 5.397 1.772 1.00 0.16 H new ATOM 0 HB3 GLU A 127 31.488 5.530 0.080 1.00 0.16 H new ATOM 0 HG2 GLU A 127 33.022 3.561 0.309 1.00 0.26 H new ATOM 0 HG3 GLU A 127 32.618 3.436 2.010 1.00 0.26 H new ATOM 730 N ALA A 128 32.512 8.427 1.790 1.00 0.08 N ATOM 731 CA ALA A 128 32.408 9.853 1.406 1.00 0.11 C ATOM 732 C ALA A 128 33.755 10.500 1.739 1.00 0.11 C ATOM 733 O ALA A 128 34.446 10.024 2.618 1.00 0.09 O ATOM 734 CB ALA A 128 31.317 10.518 2.290 1.00 0.11 C ATOM 0 H ALA A 128 32.232 8.226 2.750 1.00 0.08 H new ATOM 0 HA ALA A 128 32.158 9.967 0.351 1.00 0.11 H new ATOM 0 HB1 ALA A 128 31.224 11.571 2.023 1.00 0.11 H new ATOM 0 HB2 ALA A 128 30.363 10.017 2.128 1.00 0.11 H new ATOM 0 HB3 ALA A 128 31.598 10.433 3.340 1.00 0.11 H new ATOM 740 N ASP A 129 34.155 11.558 1.101 1.00 0.15 N ATOM 741 CA ASP A 129 35.459 12.184 1.444 1.00 0.20 C ATOM 742 C ASP A 129 35.178 13.208 2.525 1.00 0.20 C ATOM 743 O ASP A 129 34.419 14.142 2.358 1.00 0.24 O ATOM 744 CB ASP A 129 36.061 12.858 0.210 1.00 0.28 C ATOM 745 CG ASP A 129 34.957 13.563 -0.580 1.00 1.08 C ATOM 746 OD1 ASP A 129 33.852 13.650 -0.071 1.00 1.71 O ATOM 747 OD2 ASP A 129 35.237 14.007 -1.682 1.00 1.93 O ATOM 0 H ASP A 129 33.635 12.019 0.354 1.00 0.15 H new ATOM 0 HA ASP A 129 36.175 11.439 1.791 1.00 0.20 H new ATOM 0 HB2 ASP A 129 36.822 13.577 0.511 1.00 0.28 H new ATOM 0 HB3 ASP A 129 36.554 12.116 -0.418 1.00 0.28 H new ATOM 752 N ILE A 130 35.757 12.962 3.664 1.00 0.18 N ATOM 753 CA ILE A 130 35.511 13.830 4.836 1.00 0.19 C ATOM 754 C ILE A 130 36.791 14.163 5.642 1.00 0.30 C ATOM 755 O ILE A 130 37.326 15.247 5.523 1.00 0.45 O ATOM 756 CB ILE A 130 34.434 13.116 5.680 1.00 0.09 C ATOM 757 CG1 ILE A 130 33.207 12.889 4.773 1.00 0.10 C ATOM 758 CG2 ILE A 130 34.072 13.989 6.869 1.00 0.06 C ATOM 759 CD1 ILE A 130 31.948 12.504 5.574 1.00 0.13 C ATOM 0 H ILE A 130 36.397 12.186 3.831 1.00 0.18 H new ATOM 0 HA ILE A 130 35.164 14.811 4.513 1.00 0.19 H new ATOM 0 HB ILE A 130 34.795 12.160 6.058 1.00 0.09 H new ATOM 0 HG12 ILE A 130 33.008 13.796 4.202 1.00 0.10 H new ATOM 0 HG13 ILE A 130 33.431 12.102 4.053 1.00 0.10 H new ATOM 0 HG21 ILE A 130 33.311 13.489 7.469 1.00 0.06 H new ATOM 0 HG22 ILE A 130 34.960 14.161 7.478 1.00 0.06 H new ATOM 0 HG23 ILE A 130 33.685 14.944 6.515 1.00 0.06 H new ATOM 0 HD11 ILE A 130 31.113 12.355 4.890 1.00 0.13 H new ATOM 0 HD12 ILE A 130 32.135 11.582 6.124 1.00 0.13 H new ATOM 0 HD13 ILE A 130 31.705 13.302 6.275 1.00 0.13 H new ATOM 771 N ASP A 131 37.291 13.265 6.451 1.00 0.31 N ATOM 772 CA ASP A 131 38.522 13.601 7.216 1.00 0.41 C ATOM 773 C ASP A 131 39.655 13.418 6.227 1.00 0.65 C ATOM 774 O ASP A 131 39.997 12.334 5.797 1.00 0.73 O ATOM 775 CB ASP A 131 38.780 12.716 8.437 1.00 0.32 C ATOM 776 CG ASP A 131 39.625 13.480 9.464 1.00 0.39 C ATOM 777 OD1 ASP A 131 40.174 14.509 9.104 1.00 1.15 O ATOM 778 OD2 ASP A 131 39.706 13.024 10.592 1.00 1.08 O ATOM 0 H ASP A 131 36.908 12.333 6.611 1.00 0.31 H new ATOM 0 HA ASP A 131 38.425 14.609 7.618 1.00 0.41 H new ATOM 0 HB2 ASP A 131 37.833 12.413 8.885 1.00 0.32 H new ATOM 0 HB3 ASP A 131 39.295 11.804 8.134 1.00 0.32 H new ATOM 783 N GLY A 132 40.171 14.499 5.857 1.00 0.76 N ATOM 784 CA GLY A 132 41.259 14.583 4.855 1.00 1.00 C ATOM 785 C GLY A 132 41.027 15.833 4.006 1.00 0.97 C ATOM 786 O GLY A 132 41.838 16.207 3.182 1.00 1.15 O ATOM 0 H GLY A 132 39.880 15.407 6.219 1.00 0.76 H new ATOM 0 HA2 GLY A 132 42.229 14.633 5.350 1.00 1.00 H new ATOM 0 HA3 GLY A 132 41.268 13.692 4.227 1.00 1.00 H new ATOM 790 N ASP A 133 39.885 16.465 4.191 1.00 0.75 N ATOM 791 CA ASP A 133 39.509 17.681 3.404 1.00 0.73 C ATOM 792 C ASP A 133 38.792 18.733 4.287 1.00 0.44 C ATOM 793 O ASP A 133 38.990 19.919 4.109 1.00 0.36 O ATOM 794 CB ASP A 133 38.547 17.255 2.294 1.00 0.86 C ATOM 795 CG ASP A 133 38.269 18.446 1.375 1.00 1.64 C ATOM 796 OD1 ASP A 133 39.180 18.853 0.673 1.00 2.49 O ATOM 797 OD2 ASP A 133 37.150 18.932 1.389 1.00 2.01 O ATOM 0 H ASP A 133 39.184 16.177 4.873 1.00 0.75 H new ATOM 0 HA ASP A 133 40.419 18.127 3.003 1.00 0.73 H new ATOM 0 HB2 ASP A 133 38.977 16.433 1.722 1.00 0.86 H new ATOM 0 HB3 ASP A 133 37.615 16.890 2.726 1.00 0.86 H new ATOM 802 N GLY A 134 38.026 18.323 5.280 1.00 0.31 N ATOM 803 CA GLY A 134 37.385 19.323 6.212 1.00 0.06 C ATOM 804 C GLY A 134 35.892 19.570 5.921 1.00 0.07 C ATOM 805 O GLY A 134 35.091 19.472 6.829 1.00 0.14 O ATOM 0 H GLY A 134 37.817 17.346 5.486 1.00 0.31 H new ATOM 0 HA2 GLY A 134 37.493 18.972 7.238 1.00 0.06 H new ATOM 0 HA3 GLY A 134 37.922 20.269 6.141 1.00 0.06 H new ATOM 809 N GLN A 135 35.490 19.927 4.718 1.00 0.08 N ATOM 810 CA GLN A 135 34.025 20.218 4.470 1.00 0.14 C ATOM 811 C GLN A 135 33.396 19.193 3.512 1.00 0.15 C ATOM 812 O GLN A 135 34.004 18.784 2.543 1.00 0.19 O ATOM 813 CB GLN A 135 33.898 21.612 3.853 1.00 0.20 C ATOM 814 CG GLN A 135 34.615 22.638 4.740 1.00 0.36 C ATOM 815 CD GLN A 135 34.118 24.046 4.403 1.00 0.49 C ATOM 816 OE1 GLN A 135 32.935 24.259 4.227 1.00 0.61 O ATOM 817 NE2 GLN A 135 34.978 25.023 4.305 1.00 1.71 N ATOM 0 H GLN A 135 36.098 20.030 3.906 1.00 0.08 H new ATOM 0 HA GLN A 135 33.500 20.160 5.423 1.00 0.14 H new ATOM 0 HB2 GLN A 135 34.330 21.618 2.852 1.00 0.20 H new ATOM 0 HB3 GLN A 135 32.846 21.879 3.748 1.00 0.20 H new ATOM 0 HG2 GLN A 135 34.429 22.418 5.791 1.00 0.36 H new ATOM 0 HG3 GLN A 135 35.692 22.576 4.587 1.00 0.36 H new ATOM 0 HE21 GLN A 135 35.971 24.845 4.453 1.00 1.71 H new ATOM 0 HE22 GLN A 135 34.657 25.965 4.081 1.00 1.71 H new ATOM 826 N VAL A 136 32.180 18.778 3.782 1.00 0.20 N ATOM 827 CA VAL A 136 31.493 17.774 2.894 1.00 0.21 C ATOM 828 C VAL A 136 30.262 18.403 2.253 1.00 0.30 C ATOM 829 O VAL A 136 29.548 19.165 2.874 1.00 0.35 O ATOM 830 CB VAL A 136 31.038 16.559 3.721 1.00 0.14 C ATOM 831 CG1 VAL A 136 30.865 15.320 2.829 1.00 0.12 C ATOM 832 CG2 VAL A 136 32.070 16.248 4.797 1.00 0.09 C ATOM 0 H VAL A 136 31.629 19.090 4.581 1.00 0.20 H new ATOM 0 HA VAL A 136 32.198 17.459 2.125 1.00 0.21 H new ATOM 0 HB VAL A 136 30.080 16.805 4.179 1.00 0.14 H new ATOM 0 HG11 VAL A 136 30.543 14.475 3.438 1.00 0.12 H new ATOM 0 HG12 VAL A 136 30.115 15.524 2.065 1.00 0.12 H new ATOM 0 HG13 VAL A 136 31.815 15.081 2.350 1.00 0.12 H new ATOM 0 HG21 VAL A 136 31.741 15.387 5.378 1.00 0.09 H new ATOM 0 HG22 VAL A 136 33.028 16.025 4.328 1.00 0.09 H new ATOM 0 HG23 VAL A 136 32.180 17.110 5.455 1.00 0.09 H new ATOM 842 N ASN A 137 29.967 18.042 1.037 1.00 0.35 N ATOM 843 CA ASN A 137 28.754 18.557 0.398 1.00 0.46 C ATOM 844 C ASN A 137 27.587 17.705 0.888 1.00 0.46 C ATOM 845 O ASN A 137 27.470 16.540 0.561 1.00 0.77 O ATOM 846 CB ASN A 137 28.886 18.452 -1.110 1.00 0.55 C ATOM 847 CG ASN A 137 29.600 17.149 -1.478 1.00 1.43 C ATOM 848 OD1 ASN A 137 30.213 17.053 -2.522 1.00 1.43 O ATOM 849 ND2 ASN A 137 29.546 16.136 -0.657 1.00 2.45 N ATOM 0 H ASN A 137 30.525 17.408 0.465 1.00 0.35 H new ATOM 0 HA ASN A 137 28.593 19.605 0.651 1.00 0.46 H new ATOM 0 HB2 ASN A 137 27.900 18.481 -1.574 1.00 0.55 H new ATOM 0 HB3 ASN A 137 29.444 19.305 -1.496 1.00 0.55 H new ATOM 0 HD21 ASN A 137 30.019 15.263 -0.892 1.00 2.45 H new ATOM 0 HD22 ASN A 137 29.031 16.217 0.220 1.00 2.45 H new ATOM 856 N TYR A 138 26.777 18.251 1.724 1.00 0.42 N ATOM 857 CA TYR A 138 25.663 17.473 2.324 1.00 0.38 C ATOM 858 C TYR A 138 24.711 16.926 1.260 1.00 0.37 C ATOM 859 O TYR A 138 23.969 16.000 1.513 1.00 0.31 O ATOM 860 CB TYR A 138 24.889 18.369 3.301 1.00 0.43 C ATOM 861 CG TYR A 138 24.327 19.562 2.565 1.00 0.33 C ATOM 862 CD1 TYR A 138 23.141 19.437 1.843 1.00 1.03 C ATOM 863 CD2 TYR A 138 24.999 20.787 2.592 1.00 0.99 C ATOM 864 CE1 TYR A 138 22.619 20.530 1.150 1.00 0.86 C ATOM 865 CE2 TYR A 138 24.485 21.882 1.897 1.00 1.16 C ATOM 866 CZ TYR A 138 23.292 21.757 1.175 1.00 0.40 C ATOM 867 OH TYR A 138 22.782 22.839 0.487 1.00 0.53 O ATOM 0 H TYR A 138 26.833 19.223 2.029 1.00 0.42 H new ATOM 0 HA TYR A 138 26.092 16.620 2.851 1.00 0.38 H new ATOM 0 HB2 TYR A 138 24.081 17.803 3.766 1.00 0.43 H new ATOM 0 HB3 TYR A 138 25.548 18.702 4.103 1.00 0.43 H new ATOM 0 HD1 TYR A 138 22.624 18.489 1.820 1.00 1.03 H new ATOM 0 HD2 TYR A 138 25.917 20.886 3.152 1.00 0.99 H new ATOM 0 HE1 TYR A 138 21.698 20.429 0.596 1.00 0.86 H new ATOM 0 HE2 TYR A 138 25.008 22.827 1.916 1.00 1.16 H new ATOM 0 HH TYR A 138 23.224 23.659 0.792 1.00 0.53 H new ATOM 877 N GLU A 139 24.688 17.489 0.091 1.00 0.47 N ATOM 878 CA GLU A 139 23.736 16.984 -0.929 1.00 0.48 C ATOM 879 C GLU A 139 23.996 15.501 -1.254 1.00 0.39 C ATOM 880 O GLU A 139 23.070 14.716 -1.307 1.00 0.35 O ATOM 881 CB GLU A 139 23.841 17.846 -2.202 1.00 0.52 C ATOM 882 CG GLU A 139 22.499 17.856 -2.933 1.00 1.36 C ATOM 883 CD GLU A 139 22.610 18.709 -4.197 1.00 1.39 C ATOM 884 OE1 GLU A 139 23.606 19.400 -4.336 1.00 0.77 O ATOM 885 OE2 GLU A 139 21.698 18.658 -5.005 1.00 2.90 O ATOM 0 H GLU A 139 25.279 18.267 -0.201 1.00 0.47 H new ATOM 0 HA GLU A 139 22.726 17.057 -0.527 1.00 0.48 H new ATOM 0 HB2 GLU A 139 24.130 18.864 -1.940 1.00 0.52 H new ATOM 0 HB3 GLU A 139 24.619 17.452 -2.856 1.00 0.52 H new ATOM 0 HG2 GLU A 139 22.208 16.838 -3.193 1.00 1.36 H new ATOM 0 HG3 GLU A 139 21.721 18.253 -2.281 1.00 1.36 H new ATOM 892 N GLU A 140 25.225 15.089 -1.480 1.00 0.40 N ATOM 893 CA GLU A 140 25.481 13.650 -1.802 1.00 0.34 C ATOM 894 C GLU A 140 25.018 12.774 -0.634 1.00 0.33 C ATOM 895 O GLU A 140 24.485 11.700 -0.829 1.00 0.31 O ATOM 896 CB GLU A 140 26.978 13.440 -2.042 1.00 0.37 C ATOM 897 CG GLU A 140 27.389 14.115 -3.353 1.00 1.00 C ATOM 898 CD GLU A 140 26.791 13.350 -4.534 1.00 1.49 C ATOM 899 OE1 GLU A 140 26.436 12.197 -4.350 1.00 2.77 O ATOM 900 OE2 GLU A 140 26.696 13.931 -5.603 1.00 1.46 O ATOM 0 H GLU A 140 26.053 15.684 -1.455 1.00 0.40 H new ATOM 0 HA GLU A 140 24.929 13.374 -2.700 1.00 0.34 H new ATOM 0 HB2 GLU A 140 27.551 13.855 -1.213 1.00 0.37 H new ATOM 0 HB3 GLU A 140 27.204 12.374 -2.084 1.00 0.37 H new ATOM 0 HG2 GLU A 140 27.045 15.149 -3.365 1.00 1.00 H new ATOM 0 HG3 GLU A 140 28.476 14.140 -3.436 1.00 1.00 H new ATOM 907 N PHE A 141 25.207 13.225 0.582 1.00 0.36 N ATOM 908 CA PHE A 141 24.761 12.407 1.751 1.00 0.36 C ATOM 909 C PHE A 141 23.227 12.358 1.744 1.00 0.36 C ATOM 910 O PHE A 141 22.627 11.338 2.020 1.00 0.38 O ATOM 911 CB PHE A 141 25.297 13.016 3.075 1.00 0.37 C ATOM 912 CG PHE A 141 26.354 12.116 3.703 1.00 0.28 C ATOM 913 CD1 PHE A 141 25.963 10.974 4.418 1.00 0.35 C ATOM 914 CD2 PHE A 141 27.719 12.431 3.586 1.00 0.13 C ATOM 915 CE1 PHE A 141 26.932 10.155 5.016 1.00 0.27 C ATOM 916 CE2 PHE A 141 28.682 11.602 4.184 1.00 0.04 C ATOM 917 CZ PHE A 141 28.284 10.474 4.896 1.00 0.12 C ATOM 0 H PHE A 141 25.647 14.116 0.814 1.00 0.36 H new ATOM 0 HA PHE A 141 25.158 11.395 1.677 1.00 0.36 H new ATOM 0 HB2 PHE A 141 25.722 14.001 2.880 1.00 0.37 H new ATOM 0 HB3 PHE A 141 24.473 13.157 3.774 1.00 0.37 H new ATOM 0 HD1 PHE A 141 24.916 10.725 4.508 1.00 0.35 H new ATOM 0 HD2 PHE A 141 28.027 13.309 3.037 1.00 0.13 H new ATOM 0 HE1 PHE A 141 26.631 9.278 5.569 1.00 0.27 H new ATOM 0 HE2 PHE A 141 29.731 11.840 4.091 1.00 0.04 H new ATOM 0 HZ PHE A 141 29.027 9.842 5.359 1.00 0.12 H new ATOM 927 N VAL A 142 22.592 13.447 1.413 1.00 0.35 N ATOM 928 CA VAL A 142 21.104 13.456 1.368 1.00 0.35 C ATOM 929 C VAL A 142 20.627 12.464 0.306 1.00 0.34 C ATOM 930 O VAL A 142 19.674 11.734 0.485 1.00 0.35 O ATOM 931 CB VAL A 142 20.616 14.859 0.970 1.00 0.36 C ATOM 932 CG1 VAL A 142 19.126 14.819 0.586 1.00 0.40 C ATOM 933 CG2 VAL A 142 20.788 15.791 2.154 1.00 0.31 C ATOM 0 H VAL A 142 23.039 14.331 1.172 1.00 0.35 H new ATOM 0 HA VAL A 142 20.711 13.183 2.347 1.00 0.35 H new ATOM 0 HB VAL A 142 21.197 15.209 0.116 1.00 0.36 H new ATOM 0 HG11 VAL A 142 18.795 15.819 0.307 1.00 0.40 H new ATOM 0 HG12 VAL A 142 18.985 14.142 -0.257 1.00 0.40 H new ATOM 0 HG13 VAL A 142 18.541 14.467 1.436 1.00 0.40 H new ATOM 0 HG21 VAL A 142 20.445 16.790 1.884 1.00 0.31 H new ATOM 0 HG22 VAL A 142 20.202 15.422 2.996 1.00 0.31 H new ATOM 0 HG23 VAL A 142 21.840 15.832 2.435 1.00 0.31 H new ATOM 943 N GLN A 143 21.300 12.474 -0.816 1.00 0.31 N ATOM 944 CA GLN A 143 20.941 11.589 -1.957 1.00 0.27 C ATOM 945 C GLN A 143 21.119 10.109 -1.598 1.00 0.30 C ATOM 946 O GLN A 143 20.315 9.275 -1.966 1.00 0.31 O ATOM 947 CB GLN A 143 21.865 11.918 -3.131 1.00 0.25 C ATOM 948 CG GLN A 143 21.512 13.298 -3.687 1.00 0.22 C ATOM 949 CD GLN A 143 20.173 13.222 -4.422 1.00 0.40 C ATOM 950 OE1 GLN A 143 19.228 13.894 -4.060 1.00 0.82 O ATOM 951 NE2 GLN A 143 20.052 12.426 -5.450 1.00 1.57 N ATOM 0 H GLN A 143 22.105 13.076 -0.990 1.00 0.31 H new ATOM 0 HA GLN A 143 19.895 11.758 -2.211 1.00 0.27 H new ATOM 0 HB2 GLN A 143 22.905 11.901 -2.805 1.00 0.25 H new ATOM 0 HB3 GLN A 143 21.763 11.163 -3.911 1.00 0.25 H new ATOM 0 HG2 GLN A 143 21.454 14.025 -2.877 1.00 0.22 H new ATOM 0 HG3 GLN A 143 22.293 13.639 -4.366 1.00 0.22 H new ATOM 0 HE21 GLN A 143 20.845 11.862 -5.754 1.00 1.57 H new ATOM 0 HE22 GLN A 143 19.164 12.369 -5.949 1.00 1.57 H new ATOM 960 N MET A 144 22.184 9.765 -0.923 1.00 0.32 N ATOM 961 CA MET A 144 22.436 8.330 -0.585 1.00 0.34 C ATOM 962 C MET A 144 21.401 7.829 0.425 1.00 0.34 C ATOM 963 O MET A 144 20.933 6.712 0.332 1.00 0.38 O ATOM 964 CB MET A 144 23.856 8.196 -0.001 1.00 0.33 C ATOM 965 CG MET A 144 24.900 8.154 -1.137 1.00 0.35 C ATOM 966 SD MET A 144 26.443 8.919 -0.574 1.00 0.27 S ATOM 967 CE MET A 144 26.734 7.846 0.853 1.00 0.79 C ATOM 0 H MET A 144 22.894 10.417 -0.589 1.00 0.32 H new ATOM 0 HA MET A 144 22.351 7.725 -1.488 1.00 0.34 H new ATOM 0 HB2 MET A 144 24.064 9.035 0.663 1.00 0.33 H new ATOM 0 HB3 MET A 144 23.926 7.289 0.600 1.00 0.33 H new ATOM 0 HG2 MET A 144 25.083 7.123 -1.439 1.00 0.35 H new ATOM 0 HG3 MET A 144 24.520 8.680 -2.013 1.00 0.35 H new ATOM 0 HE1 MET A 144 27.788 7.883 1.127 1.00 0.79 H new ATOM 0 HE2 MET A 144 26.128 8.186 1.693 1.00 0.79 H new ATOM 0 HE3 MET A 144 26.461 6.822 0.600 1.00 0.79 H new ATOM 977 N MET A 145 21.052 8.620 1.404 1.00 0.31 N ATOM 978 CA MET A 145 20.069 8.130 2.411 1.00 0.31 C ATOM 979 C MET A 145 18.673 8.028 1.795 1.00 0.35 C ATOM 980 O MET A 145 17.872 7.205 2.192 1.00 0.36 O ATOM 981 CB MET A 145 20.075 9.017 3.661 1.00 0.29 C ATOM 982 CG MET A 145 19.539 10.440 3.380 1.00 0.26 C ATOM 983 SD MET A 145 18.367 10.891 4.680 1.00 0.24 S ATOM 984 CE MET A 145 19.579 11.508 5.873 1.00 0.19 C ATOM 0 H MET A 145 21.398 9.568 1.549 1.00 0.31 H new ATOM 0 HA MET A 145 20.366 7.129 2.724 1.00 0.31 H new ATOM 0 HB2 MET A 145 19.468 8.550 4.437 1.00 0.29 H new ATOM 0 HB3 MET A 145 21.091 9.085 4.049 1.00 0.29 H new ATOM 0 HG2 MET A 145 20.362 11.154 3.350 1.00 0.26 H new ATOM 0 HG3 MET A 145 19.052 10.474 2.405 1.00 0.26 H new ATOM 0 HE1 MET A 145 19.065 11.846 6.772 1.00 0.19 H new ATOM 0 HE2 MET A 145 20.274 10.709 6.131 1.00 0.19 H new ATOM 0 HE3 MET A 145 20.129 12.341 5.435 1.00 0.19 H new ATOM 994 N THR A 146 18.371 8.843 0.830 1.00 0.40 N ATOM 995 CA THR A 146 17.030 8.772 0.200 1.00 0.46 C ATOM 996 C THR A 146 16.945 7.515 -0.677 1.00 0.56 C ATOM 997 O THR A 146 15.971 6.788 -0.664 1.00 0.82 O ATOM 998 CB THR A 146 16.842 10.050 -0.640 1.00 0.40 C ATOM 999 OG1 THR A 146 18.110 10.646 -0.862 1.00 0.52 O ATOM 1000 CG2 THR A 146 15.944 11.051 0.094 1.00 0.42 C ATOM 0 H THR A 146 18.995 9.555 0.450 1.00 0.40 H new ATOM 0 HA THR A 146 16.242 8.709 0.950 1.00 0.46 H new ATOM 0 HB THR A 146 16.373 9.784 -1.587 1.00 0.40 H new ATOM 0 HG1 THR A 146 18.339 11.220 -0.102 1.00 0.52 H new ATOM 0 HG21 THR A 146 15.823 11.947 -0.515 1.00 0.42 H new ATOM 0 HG22 THR A 146 14.968 10.600 0.274 1.00 0.42 H new ATOM 0 HG23 THR A 146 16.401 11.319 1.047 1.00 0.42 H new ATOM 1008 N ALA A 147 17.973 7.268 -1.427 1.00 0.46 N ATOM 1009 CA ALA A 147 18.017 6.074 -2.318 1.00 0.53 C ATOM 1010 C ALA A 147 17.889 4.801 -1.496 1.00 0.74 C ATOM 1011 O ALA A 147 17.291 3.823 -1.902 1.00 1.28 O ATOM 1012 CB ALA A 147 19.365 6.051 -3.040 1.00 1.25 C ATOM 0 H ALA A 147 18.807 7.854 -1.464 1.00 0.46 H new ATOM 0 HA ALA A 147 17.195 6.129 -3.032 1.00 0.53 H new ATOM 0 HB1 ALA A 147 19.412 5.182 -3.696 1.00 1.25 H new ATOM 0 HB2 ALA A 147 19.476 6.959 -3.632 1.00 1.25 H new ATOM 0 HB3 ALA A 147 20.170 5.996 -2.307 1.00 1.25 H new ATOM 1018 N LYS A 148 18.465 4.824 -0.341 1.00 0.73 N ATOM 1019 CA LYS A 148 18.426 3.639 0.562 1.00 1.42 C ATOM 1020 C LYS A 148 17.104 3.626 1.333 1.00 1.99 C ATOM 1021 CB LYS A 148 19.592 3.717 1.550 1.00 1.41 C ATOM 1022 CG LYS A 148 20.911 3.530 0.797 1.00 1.57 C ATOM 1023 CD LYS A 148 22.079 3.617 1.782 1.00 0.54 C ATOM 1024 CE LYS A 148 23.397 3.423 1.028 1.00 1.53 C ATOM 1025 NZ LYS A 148 23.440 2.050 0.448 1.00 2.26 N ATOM 0 H LYS A 148 18.974 5.626 0.031 1.00 0.73 H new ATOM 0 HA LYS A 148 18.508 2.727 -0.030 1.00 1.42 H new ATOM 0 HB2 LYS A 148 19.586 4.680 2.061 1.00 1.41 H new ATOM 0 HB3 LYS A 148 19.486 2.949 2.316 1.00 1.41 H new ATOM 0 HG2 LYS A 148 20.919 2.564 0.291 1.00 1.57 H new ATOM 0 HG3 LYS A 148 21.014 4.294 0.027 1.00 1.57 H new ATOM 0 HD2 LYS A 148 22.074 4.584 2.284 1.00 0.54 H new ATOM 0 HD3 LYS A 148 21.974 2.856 2.555 1.00 0.54 H new ATOM 0 HE2 LYS A 148 23.488 4.167 0.236 1.00 1.53 H new ATOM 0 HE3 LYS A 148 24.240 3.571 1.703 1.00 1.53 H new ATOM 0 HZ1 LYS A 148 24.427 1.786 0.255 1.00 2.26 H new ATOM 0 HZ2 LYS A 148 23.026 1.375 1.123 1.00 2.26 H new ATOM 0 HZ3 LYS A 148 22.897 2.030 -0.438 1.00 2.26 H new