USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 366 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 33 ASN : amide:sc= -1.55 K(o=-1.5,f=-4.7!) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -165:sc= 0.013 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0365) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 65:sc= 0.00133 USER MOD Single : A 13 LYS NZ :NH3+ -152:sc= -0.0761 (180deg=-1.37!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -13.6! C(o=-14!,f=-23!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.169 K(o=-0.17,f=-2.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 33.761 1.067 0.446 1.00 0.00 N ATOM 2 CA ALA A 1 33.279 2.450 0.194 1.00 0.00 C ATOM 3 C ALA A 1 32.741 2.593 -1.225 1.00 0.00 C ATOM 4 O ALA A 1 33.098 3.526 -1.944 1.00 0.00 O ATOM 5 CB ALA A 1 34.399 3.451 0.437 1.00 0.00 C ATOM 0 H1 ALA A 1 34.122 0.997 1.419 1.00 0.00 H new ATOM 0 H2 ALA A 1 32.976 0.397 0.319 1.00 0.00 H new ATOM 0 H3 ALA A 1 34.523 0.838 -0.223 1.00 0.00 H new ATOM 0 HA ALA A 1 32.464 2.656 0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 1 34.032 4.460 0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 1 34.737 3.375 1.470 1.00 0.00 H new ATOM 0 HB3 ALA A 1 35.231 3.236 -0.234 1.00 0.00 H new ATOM 13 N LYS A 2 31.881 1.660 -1.622 1.00 0.00 N ATOM 14 CA LYS A 2 31.292 1.678 -2.952 1.00 0.00 C ATOM 15 C LYS A 2 29.878 2.246 -2.911 1.00 0.00 C ATOM 16 O LYS A 2 29.061 1.969 -3.789 1.00 0.00 O ATOM 17 CB LYS A 2 31.268 0.264 -3.537 1.00 0.00 C ATOM 18 CG LYS A 2 31.698 0.199 -4.994 1.00 0.00 C ATOM 19 CD LYS A 2 31.397 1.500 -5.719 1.00 0.00 C ATOM 20 CE LYS A 2 31.396 1.313 -7.227 1.00 0.00 C ATOM 21 NZ LYS A 2 30.018 1.144 -7.764 1.00 0.00 N ATOM 0 H LYS A 2 31.577 0.881 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 2 31.904 2.319 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 2 31.922 -0.376 -2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 2 30.260 -0.140 -3.446 1.00 0.00 H new ATOM 0 HG2 LYS A 2 32.766 -0.012 -5.051 1.00 0.00 H new ATOM 0 HG3 LYS A 2 31.183 -0.624 -5.491 1.00 0.00 H new ATOM 0 HD2 LYS A 2 30.427 1.880 -5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 2 32.139 2.250 -5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 2 31.867 2.175 -7.700 1.00 0.00 H new ATOM 0 HE3 LYS A 2 31.996 0.440 -7.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.060 1.019 -8.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 29.577 0.307 -7.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.452 1.988 -7.540 1.00 0.00 H new ATOM 35 N ILE A 3 29.594 3.041 -1.884 1.00 0.00 N ATOM 36 CA ILE A 3 28.278 3.644 -1.726 1.00 0.00 C ATOM 37 C ILE A 3 27.210 2.568 -1.561 1.00 0.00 C ATOM 38 O ILE A 3 26.209 2.553 -2.276 1.00 0.00 O ATOM 39 CB ILE A 3 27.921 4.535 -2.932 1.00 0.00 C ATOM 40 CG1 ILE A 3 28.897 5.709 -3.036 1.00 0.00 C ATOM 41 CG2 ILE A 3 26.490 5.040 -2.817 1.00 0.00 C ATOM 42 CD1 ILE A 3 29.297 6.286 -1.695 1.00 0.00 C ATOM 0 H ILE A 3 30.259 3.282 -1.149 1.00 0.00 H new ATOM 0 HA ILE A 3 28.310 4.264 -0.830 1.00 0.00 H new ATOM 0 HB ILE A 3 28.002 3.937 -3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 3 29.793 5.380 -3.562 1.00 0.00 H new ATOM 0 HG13 ILE A 3 28.443 6.495 -3.640 1.00 0.00 H new ATOM 0 HG21 ILE A 3 26.255 5.667 -3.677 1.00 0.00 H new ATOM 0 HG22 ILE A 3 25.806 4.192 -2.789 1.00 0.00 H new ATOM 0 HG23 ILE A 3 26.382 5.623 -1.902 1.00 0.00 H new ATOM 0 HD11 ILE A 3 29.990 7.114 -1.847 1.00 0.00 H new ATOM 0 HD12 ILE A 3 28.410 6.646 -1.175 1.00 0.00 H new ATOM 0 HD13 ILE A 3 29.780 5.514 -1.096 1.00 0.00 H new ATOM 54 N PRO A 4 27.417 1.648 -0.607 1.00 0.00 N ATOM 55 CA PRO A 4 26.476 0.557 -0.340 1.00 0.00 C ATOM 56 C PRO A 4 25.134 1.062 0.177 1.00 0.00 C ATOM 57 O PRO A 4 24.112 0.391 0.038 1.00 0.00 O ATOM 58 CB PRO A 4 27.184 -0.280 0.729 1.00 0.00 C ATOM 59 CG PRO A 4 28.162 0.649 1.363 1.00 0.00 C ATOM 60 CD PRO A 4 28.589 1.601 0.283 1.00 0.00 C ATOM 0 HA PRO A 4 26.239 -0.003 -1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 4 26.475 -0.666 1.461 1.00 0.00 H new ATOM 0 HB3 PRO A 4 27.687 -1.141 0.287 1.00 0.00 H new ATOM 0 HG2 PRO A 4 27.708 1.184 2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 4 29.017 0.103 1.762 1.00 0.00 H new ATOM 0 HD2 PRO A 4 28.829 2.585 0.685 1.00 0.00 H new ATOM 0 HD3 PRO A 4 29.477 1.245 -0.239 1.00 0.00 H new ATOM 68 N ILE A 5 25.142 2.251 0.772 1.00 0.00 N ATOM 69 CA ILE A 5 23.923 2.843 1.305 1.00 0.00 C ATOM 70 C ILE A 5 22.733 2.539 0.404 1.00 0.00 C ATOM 71 O ILE A 5 21.839 1.776 0.772 1.00 0.00 O ATOM 72 CB ILE A 5 24.057 4.370 1.463 1.00 0.00 C ATOM 73 CG1 ILE A 5 25.178 4.905 0.568 1.00 0.00 C ATOM 74 CG2 ILE A 5 24.313 4.733 2.918 1.00 0.00 C ATOM 75 CD1 ILE A 5 25.147 6.407 0.387 1.00 0.00 C ATOM 0 H ILE A 5 25.978 2.821 0.896 1.00 0.00 H new ATOM 0 HA ILE A 5 23.759 2.401 2.288 1.00 0.00 H new ATOM 0 HB ILE A 5 23.121 4.834 1.153 1.00 0.00 H new ATOM 0 HG12 ILE A 5 26.139 4.619 0.995 1.00 0.00 H new ATOM 0 HG13 ILE A 5 25.109 4.429 -0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 5 24.405 5.815 3.012 1.00 0.00 H new ATOM 0 HG22 ILE A 5 23.482 4.385 3.531 1.00 0.00 H new ATOM 0 HG23 ILE A 5 25.235 4.260 3.254 1.00 0.00 H new ATOM 0 HD11 ILE A 5 25.970 6.713 -0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 5 24.201 6.699 -0.069 1.00 0.00 H new ATOM 0 HD13 ILE A 5 25.247 6.893 1.358 1.00 0.00 H new ATOM 87 N LYS A 6 22.730 3.139 -0.779 1.00 0.00 N ATOM 88 CA LYS A 6 21.650 2.934 -1.737 1.00 0.00 C ATOM 89 C LYS A 6 21.183 1.482 -1.722 1.00 0.00 C ATOM 90 O LYS A 6 19.996 1.200 -1.888 1.00 0.00 O ATOM 91 CB LYS A 6 22.102 3.323 -3.146 1.00 0.00 C ATOM 92 CG LYS A 6 23.473 2.782 -3.519 1.00 0.00 C ATOM 93 CD LYS A 6 23.407 1.893 -4.751 1.00 0.00 C ATOM 94 CE LYS A 6 23.419 2.713 -6.031 1.00 0.00 C ATOM 95 NZ LYS A 6 22.059 2.835 -6.625 1.00 0.00 N ATOM 0 H LYS A 6 23.463 3.772 -1.099 1.00 0.00 H new ATOM 0 HA LYS A 6 20.815 3.571 -1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 6 21.369 2.959 -3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.116 4.410 -3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 6 24.154 3.612 -3.705 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.881 2.216 -2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.253 1.205 -4.750 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.502 1.286 -4.715 1.00 0.00 H new ATOM 0 HE2 LYS A 6 23.814 3.707 -5.822 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.090 2.249 -6.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.122 3.328 -7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.657 1.887 -6.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.446 3.376 -5.982 1.00 0.00 H new ATOM 109 N ALA A 7 22.123 0.566 -1.518 1.00 0.00 N ATOM 110 CA ALA A 7 21.807 -0.855 -1.477 1.00 0.00 C ATOM 111 C ALA A 7 20.862 -1.167 -0.324 1.00 0.00 C ATOM 112 O ALA A 7 19.797 -1.752 -0.520 1.00 0.00 O ATOM 113 CB ALA A 7 23.080 -1.679 -1.356 1.00 0.00 C ATOM 0 H ALA A 7 23.110 0.783 -1.379 1.00 0.00 H new ATOM 0 HA ALA A 7 21.307 -1.119 -2.409 1.00 0.00 H new ATOM 0 HB1 ALA A 7 22.826 -2.739 -1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 7 23.723 -1.484 -2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 7 23.604 -1.406 -0.440 1.00 0.00 H new ATOM 119 N ILE A 8 21.259 -0.765 0.877 1.00 0.00 N ATOM 120 CA ILE A 8 20.448 -0.995 2.066 1.00 0.00 C ATOM 121 C ILE A 8 19.096 -0.305 1.937 1.00 0.00 C ATOM 122 O ILE A 8 18.158 -0.609 2.674 1.00 0.00 O ATOM 123 CB ILE A 8 21.154 -0.488 3.338 1.00 0.00 C ATOM 124 CG1 ILE A 8 20.271 -0.717 4.566 1.00 0.00 C ATOM 125 CG2 ILE A 8 21.506 0.985 3.200 1.00 0.00 C ATOM 126 CD1 ILE A 8 20.937 -0.333 5.870 1.00 0.00 C ATOM 0 H ILE A 8 22.138 -0.278 1.053 1.00 0.00 H new ATOM 0 HA ILE A 8 20.302 -2.072 2.152 1.00 0.00 H new ATOM 0 HB ILE A 8 22.078 -1.051 3.469 1.00 0.00 H new ATOM 0 HG12 ILE A 8 19.351 -0.143 4.454 1.00 0.00 H new ATOM 0 HG13 ILE A 8 19.987 -1.769 4.608 1.00 0.00 H new ATOM 0 HG21 ILE A 8 22.004 1.327 4.107 1.00 0.00 H new ATOM 0 HG22 ILE A 8 22.171 1.122 2.347 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.595 1.564 3.046 1.00 0.00 H new ATOM 0 HD11 ILE A 8 20.253 -0.522 6.697 1.00 0.00 H new ATOM 0 HD12 ILE A 8 21.842 -0.925 6.005 1.00 0.00 H new ATOM 0 HD13 ILE A 8 21.196 0.725 5.848 1.00 0.00 H new ATOM 138 N LYS A 9 19.003 0.624 0.991 1.00 0.00 N ATOM 139 CA LYS A 9 17.764 1.357 0.758 1.00 0.00 C ATOM 140 C LYS A 9 16.815 0.549 -0.117 1.00 0.00 C ATOM 141 O LYS A 9 15.596 0.639 0.027 1.00 0.00 O ATOM 142 CB LYS A 9 18.058 2.706 0.100 1.00 0.00 C ATOM 143 CG LYS A 9 18.758 3.691 1.020 1.00 0.00 C ATOM 144 CD LYS A 9 18.040 3.809 2.354 1.00 0.00 C ATOM 145 CE LYS A 9 16.584 4.208 2.168 1.00 0.00 C ATOM 146 NZ LYS A 9 16.188 5.310 3.086 1.00 0.00 N ATOM 0 H LYS A 9 19.771 0.887 0.373 1.00 0.00 H new ATOM 0 HA LYS A 9 17.286 1.530 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 9 18.677 2.543 -0.783 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.121 3.145 -0.244 1.00 0.00 H new ATOM 0 HG2 LYS A 9 19.786 3.369 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 9 18.803 4.669 0.541 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.093 2.857 2.883 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.545 4.548 2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.422 4.520 1.136 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.945 3.342 2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.189 5.552 2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.318 5.004 4.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.780 6.145 2.902 1.00 0.00 H new ATOM 160 N THR A 10 17.381 -0.244 -1.021 1.00 0.00 N ATOM 161 CA THR A 10 16.583 -1.072 -1.916 1.00 0.00 C ATOM 162 C THR A 10 15.936 -2.217 -1.150 1.00 0.00 C ATOM 163 O THR A 10 14.807 -2.611 -1.439 1.00 0.00 O ATOM 164 CB THR A 10 17.450 -1.622 -3.049 1.00 0.00 C ATOM 165 OG1 THR A 10 17.941 -0.569 -3.859 1.00 0.00 O ATOM 166 CG2 THR A 10 16.715 -2.588 -3.951 1.00 0.00 C ATOM 0 H THR A 10 18.389 -0.330 -1.153 1.00 0.00 H new ATOM 0 HA THR A 10 15.796 -0.452 -2.345 1.00 0.00 H new ATOM 0 HB THR A 10 18.263 -2.156 -2.557 1.00 0.00 H new ATOM 0 HG1 THR A 10 18.539 -0.001 -3.330 1.00 0.00 H new ATOM 0 HG21 THR A 10 17.388 -2.940 -4.733 1.00 0.00 H new ATOM 0 HG22 THR A 10 16.364 -3.437 -3.365 1.00 0.00 H new ATOM 0 HG23 THR A 10 15.862 -2.084 -4.406 1.00 0.00 H new ATOM 174 N VAL A 11 16.653 -2.738 -0.164 1.00 0.00 N ATOM 175 CA VAL A 11 16.139 -3.826 0.652 1.00 0.00 C ATOM 176 C VAL A 11 15.102 -3.299 1.632 1.00 0.00 C ATOM 177 O VAL A 11 14.031 -3.883 1.805 1.00 0.00 O ATOM 178 CB VAL A 11 17.270 -4.532 1.428 1.00 0.00 C ATOM 179 CG1 VAL A 11 17.623 -3.773 2.700 1.00 0.00 C ATOM 180 CG2 VAL A 11 16.881 -5.968 1.744 1.00 0.00 C ATOM 0 H VAL A 11 17.590 -2.425 0.089 1.00 0.00 H new ATOM 0 HA VAL A 11 15.677 -4.553 -0.016 1.00 0.00 H new ATOM 0 HB VAL A 11 18.157 -4.546 0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 11 18.423 -4.295 3.225 1.00 0.00 H new ATOM 0 HG12 VAL A 11 17.954 -2.767 2.443 1.00 0.00 H new ATOM 0 HG13 VAL A 11 16.745 -3.713 3.344 1.00 0.00 H new ATOM 0 HG21 VAL A 11 17.690 -6.452 2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 11 15.976 -5.975 2.352 1.00 0.00 H new ATOM 0 HG23 VAL A 11 16.698 -6.508 0.815 1.00 0.00 H new ATOM 190 N GLY A 12 15.434 -2.183 2.264 1.00 0.00 N ATOM 191 CA GLY A 12 14.534 -1.569 3.219 1.00 0.00 C ATOM 192 C GLY A 12 13.289 -1.002 2.563 1.00 0.00 C ATOM 193 O GLY A 12 12.226 -0.950 3.182 1.00 0.00 O ATOM 0 H GLY A 12 16.316 -1.689 2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.243 -2.308 3.966 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.058 -0.772 3.746 1.00 0.00 H new ATOM 197 N LYS A 13 13.415 -0.578 1.307 1.00 0.00 N ATOM 198 CA LYS A 13 12.282 -0.017 0.580 1.00 0.00 C ATOM 199 C LYS A 13 11.365 -1.125 0.071 1.00 0.00 C ATOM 200 O LYS A 13 10.160 -0.925 -0.081 1.00 0.00 O ATOM 201 CB LYS A 13 12.766 0.844 -0.590 1.00 0.00 C ATOM 202 CG LYS A 13 13.656 0.099 -1.569 1.00 0.00 C ATOM 203 CD LYS A 13 12.842 -0.605 -2.642 1.00 0.00 C ATOM 204 CE LYS A 13 13.243 -0.147 -4.036 1.00 0.00 C ATOM 205 NZ LYS A 13 13.403 -1.292 -4.974 1.00 0.00 N ATOM 0 H LYS A 13 14.285 -0.612 0.776 1.00 0.00 H new ATOM 0 HA LYS A 13 11.717 0.613 1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.900 1.235 -1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.312 1.702 -0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.348 0.799 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.258 -0.632 -1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.982 -1.683 -2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.782 -0.408 -2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.488 0.537 -4.424 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.179 0.409 -3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.093 -1.043 -5.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.741 -2.125 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.487 -1.509 -5.416 1.00 0.00 H new ATOM 219 N ALA A 14 11.943 -2.294 -0.185 1.00 0.00 N ATOM 220 CA ALA A 14 11.174 -3.434 -0.670 1.00 0.00 C ATOM 221 C ALA A 14 10.274 -3.984 0.427 1.00 0.00 C ATOM 222 O ALA A 14 9.083 -4.212 0.214 1.00 0.00 O ATOM 223 CB ALA A 14 12.104 -4.521 -1.190 1.00 0.00 C ATOM 0 H ALA A 14 12.939 -2.477 -0.065 1.00 0.00 H new ATOM 0 HA ALA A 14 10.543 -3.095 -1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.514 -5.364 -1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.705 -4.125 -2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.761 -4.853 -0.386 1.00 0.00 H new ATOM 229 N VAL A 15 10.852 -4.187 1.604 1.00 0.00 N ATOM 230 CA VAL A 15 10.107 -4.703 2.744 1.00 0.00 C ATOM 231 C VAL A 15 9.076 -3.688 3.220 1.00 0.00 C ATOM 232 O VAL A 15 8.015 -4.054 3.725 1.00 0.00 O ATOM 233 CB VAL A 15 11.047 -5.059 3.913 1.00 0.00 C ATOM 234 CG1 VAL A 15 10.258 -5.281 5.194 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.878 -6.287 3.571 1.00 0.00 C ATOM 0 H VAL A 15 11.837 -4.001 1.794 1.00 0.00 H new ATOM 0 HA VAL A 15 9.598 -5.608 2.414 1.00 0.00 H new ATOM 0 HB VAL A 15 11.724 -4.220 4.076 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.943 -5.531 6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.712 -4.372 5.447 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.553 -6.099 5.050 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.536 -6.525 4.407 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.217 -7.132 3.378 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.477 -6.085 2.683 1.00 0.00 H new ATOM 245 N GLY A 16 9.393 -2.409 3.049 1.00 0.00 N ATOM 246 CA GLY A 16 8.481 -1.360 3.458 1.00 0.00 C ATOM 247 C GLY A 16 7.288 -1.249 2.532 1.00 0.00 C ATOM 248 O GLY A 16 6.174 -0.964 2.973 1.00 0.00 O ATOM 0 H GLY A 16 10.265 -2.081 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.135 -1.557 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.011 -0.408 3.481 1.00 0.00 H new ATOM 252 N LYS A 17 7.523 -1.479 1.244 1.00 0.00 N ATOM 253 CA LYS A 17 6.460 -1.408 0.250 1.00 0.00 C ATOM 254 C LYS A 17 5.510 -2.590 0.387 1.00 0.00 C ATOM 255 O LYS A 17 4.299 -2.449 0.220 1.00 0.00 O ATOM 256 CB LYS A 17 7.053 -1.375 -1.160 1.00 0.00 C ATOM 257 CG LYS A 17 6.322 -0.435 -2.103 1.00 0.00 C ATOM 258 CD LYS A 17 6.618 1.020 -1.779 1.00 0.00 C ATOM 259 CE LYS A 17 7.855 1.513 -2.512 1.00 0.00 C ATOM 260 NZ LYS A 17 7.516 2.121 -3.828 1.00 0.00 N ATOM 0 H LYS A 17 8.440 -1.716 0.865 1.00 0.00 H new ATOM 0 HA LYS A 17 5.897 -0.491 0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.099 -1.074 -1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.035 -2.382 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.617 -0.647 -3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.249 -0.613 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.762 1.636 -2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.761 1.133 -0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.373 2.248 -1.896 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.543 0.681 -2.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.387 2.444 -4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.044 1.413 -4.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.880 2.931 -3.683 1.00 0.00 H new ATOM 274 N GLY A 18 6.066 -3.755 0.698 1.00 0.00 N ATOM 275 CA GLY A 18 5.249 -4.942 0.858 1.00 0.00 C ATOM 276 C GLY A 18 4.268 -4.808 2.004 1.00 0.00 C ATOM 277 O GLY A 18 3.088 -5.132 1.865 1.00 0.00 O ATOM 0 H GLY A 18 7.066 -3.898 0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.703 -5.133 -0.066 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.893 -5.804 1.031 1.00 0.00 H new ATOM 281 N LEU A 19 4.759 -4.323 3.141 1.00 0.00 N ATOM 282 CA LEU A 19 3.920 -4.141 4.317 1.00 0.00 C ATOM 283 C LEU A 19 2.772 -3.183 4.013 1.00 0.00 C ATOM 284 O LEU A 19 1.637 -3.403 4.438 1.00 0.00 O ATOM 285 CB LEU A 19 4.763 -3.630 5.497 1.00 0.00 C ATOM 286 CG LEU A 19 4.338 -2.283 6.095 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.033 -2.428 6.862 1.00 0.00 C ATOM 288 CD2 LEU A 19 5.431 -1.734 7.000 1.00 0.00 C ATOM 0 H LEU A 19 5.733 -4.050 3.271 1.00 0.00 H new ATOM 0 HA LEU A 19 3.491 -5.104 4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.737 -4.380 6.288 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.799 -3.548 5.169 1.00 0.00 H new ATOM 0 HG LEU A 19 4.180 -1.578 5.279 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.747 -1.462 7.279 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.251 -2.778 6.187 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.164 -3.148 7.670 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.113 -0.778 7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.620 -2.438 7.811 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.345 -1.593 6.423 1.00 0.00 H new ATOM 300 N ARG A 20 3.074 -2.123 3.272 1.00 0.00 N ATOM 301 CA ARG A 20 2.063 -1.138 2.911 1.00 0.00 C ATOM 302 C ARG A 20 0.991 -1.770 2.036 1.00 0.00 C ATOM 303 O ARG A 20 -0.196 -1.486 2.190 1.00 0.00 O ATOM 304 CB ARG A 20 2.705 0.054 2.193 1.00 0.00 C ATOM 305 CG ARG A 20 2.517 1.388 2.906 1.00 0.00 C ATOM 306 CD ARG A 20 2.400 1.213 4.413 1.00 0.00 C ATOM 307 NE ARG A 20 2.813 2.411 5.140 1.00 0.00 N ATOM 308 CZ ARG A 20 4.081 2.784 5.287 1.00 0.00 C ATOM 309 NH1 ARG A 20 5.054 2.061 4.751 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.376 3.884 5.966 1.00 0.00 N ATOM 0 H ARG A 20 4.007 -1.925 2.911 1.00 0.00 H new ATOM 0 HA ARG A 20 1.594 -0.777 3.826 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.772 -0.137 2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.285 0.129 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.359 2.042 2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.621 1.880 2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.369 0.971 4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.014 0.369 4.728 1.00 0.00 H new ATOM 0 HE ARG A 20 2.088 2.994 5.558 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.831 1.216 4.224 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.026 2.349 4.865 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.630 4.445 6.376 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.349 4.169 6.078 1.00 0.00 H new ATOM 324 N ALA A 21 1.408 -2.644 1.130 1.00 0.00 N ATOM 325 CA ALA A 21 0.461 -3.319 0.260 1.00 0.00 C ATOM 326 C ALA A 21 -0.571 -4.052 1.101 1.00 0.00 C ATOM 327 O ALA A 21 -1.751 -4.109 0.756 1.00 0.00 O ATOM 328 CB ALA A 21 1.179 -4.279 -0.675 1.00 0.00 C ATOM 0 H ALA A 21 2.384 -2.899 0.981 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.048 -2.577 -0.355 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.451 -4.774 -1.318 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.889 -3.726 -1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.713 -5.027 -0.089 1.00 0.00 H new ATOM 334 N ILE A 22 -0.120 -4.589 2.227 1.00 0.00 N ATOM 335 CA ILE A 22 -1.011 -5.289 3.135 1.00 0.00 C ATOM 336 C ILE A 22 -1.860 -4.281 3.897 1.00 0.00 C ATOM 337 O ILE A 22 -2.927 -4.613 4.414 1.00 0.00 O ATOM 338 CB ILE A 22 -0.234 -6.167 4.135 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.407 -7.357 3.415 1.00 0.00 C ATOM 340 CG2 ILE A 22 -1.159 -6.648 5.243 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.249 -8.230 4.320 1.00 0.00 C ATOM 0 H ILE A 22 0.853 -4.552 2.530 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.648 -5.942 2.539 1.00 0.00 H new ATOM 0 HB ILE A 22 0.560 -5.568 4.582 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.378 -7.965 2.965 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.029 -6.986 2.600 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.597 -7.267 5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.573 -5.788 5.770 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.971 -7.233 4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.671 -9.052 3.742 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.056 -7.637 4.750 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.627 -8.631 5.121 1.00 0.00 H new ATOM 353 N ASN A 23 -1.377 -3.039 3.953 1.00 0.00 N ATOM 354 CA ASN A 23 -2.090 -1.971 4.639 1.00 0.00 C ATOM 355 C ASN A 23 -3.243 -1.468 3.792 1.00 0.00 C ATOM 356 O ASN A 23 -4.395 -1.499 4.214 1.00 0.00 O ATOM 357 CB ASN A 23 -1.130 -0.832 4.978 1.00 0.00 C ATOM 358 CG ASN A 23 -1.143 0.314 3.979 1.00 0.00 C ATOM 359 OD1 ASN A 23 -0.160 0.560 3.282 1.00 0.00 O ATOM 360 ND2 ASN A 23 -2.264 1.023 3.913 1.00 0.00 N ATOM 0 H ASN A 23 -0.494 -2.752 3.530 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.501 -2.366 5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.381 -0.442 5.964 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.118 -1.232 5.042 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.334 1.807 3.265 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.055 0.783 4.510 1.00 0.00 H new ATOM 367 N ILE A 24 -2.927 -1.024 2.586 1.00 0.00 N ATOM 368 CA ILE A 24 -3.951 -0.543 1.682 1.00 0.00 C ATOM 369 C ILE A 24 -4.915 -1.679 1.403 1.00 0.00 C ATOM 370 O ILE A 24 -6.062 -1.465 1.009 1.00 0.00 O ATOM 371 CB ILE A 24 -3.357 0.032 0.367 1.00 0.00 C ATOM 372 CG1 ILE A 24 -3.371 -0.994 -0.775 1.00 0.00 C ATOM 373 CG2 ILE A 24 -1.941 0.535 0.605 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.301 -2.053 -0.652 1.00 0.00 C ATOM 0 H ILE A 24 -1.977 -0.988 2.216 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.479 0.285 2.155 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.991 0.865 0.062 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.347 -1.478 -0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.245 -0.471 -1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.536 0.935 -0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.956 1.319 1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.315 -0.289 0.948 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.373 -2.742 -1.494 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.319 -1.580 -0.653 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.438 -2.602 0.279 1.00 0.00 H new ATOM 386 N ALA A 25 -4.437 -2.898 1.646 1.00 0.00 N ATOM 387 CA ALA A 25 -5.247 -4.080 1.461 1.00 0.00 C ATOM 388 C ALA A 25 -6.119 -4.299 2.687 1.00 0.00 C ATOM 389 O ALA A 25 -7.199 -4.881 2.600 1.00 0.00 O ATOM 390 CB ALA A 25 -4.374 -5.298 1.199 1.00 0.00 C ATOM 0 H ALA A 25 -3.489 -3.084 1.972 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.887 -3.935 0.591 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.006 -6.176 1.063 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.782 -5.134 0.299 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.708 -5.458 2.047 1.00 0.00 H new ATOM 396 N SER A 26 -5.644 -3.814 3.837 1.00 0.00 N ATOM 397 CA SER A 26 -6.395 -3.951 5.079 1.00 0.00 C ATOM 398 C SER A 26 -7.332 -2.763 5.272 1.00 0.00 C ATOM 399 O SER A 26 -8.346 -2.863 5.962 1.00 0.00 O ATOM 400 CB SER A 26 -5.443 -4.073 6.271 1.00 0.00 C ATOM 401 OG SER A 26 -5.265 -5.428 6.645 1.00 0.00 O ATOM 0 H SER A 26 -4.752 -3.328 3.930 1.00 0.00 H new ATOM 0 HA SER A 26 -6.994 -4.860 5.018 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.479 -3.633 6.017 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.838 -3.508 7.115 1.00 0.00 H new ATOM 0 HG SER A 26 -4.651 -5.479 7.407 1.00 0.00 H new ATOM 407 N THR A 27 -6.988 -1.643 4.646 1.00 0.00 N ATOM 408 CA THR A 27 -7.796 -0.435 4.733 1.00 0.00 C ATOM 409 C THR A 27 -8.882 -0.451 3.665 1.00 0.00 C ATOM 410 O THR A 27 -9.950 0.136 3.839 1.00 0.00 O ATOM 411 CB THR A 27 -6.917 0.806 4.571 1.00 0.00 C ATOM 412 OG1 THR A 27 -6.219 1.086 5.772 1.00 0.00 O ATOM 413 CG2 THR A 27 -7.696 2.046 4.194 1.00 0.00 C ATOM 0 H THR A 27 -6.151 -1.548 4.071 1.00 0.00 H new ATOM 0 HA THR A 27 -8.268 -0.402 5.715 1.00 0.00 H new ATOM 0 HB THR A 27 -6.229 0.568 3.760 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.661 1.882 5.648 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.012 2.889 4.095 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.207 1.880 3.246 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.431 2.264 4.969 1.00 0.00 H new ATOM 421 N ALA A 28 -8.601 -1.137 2.561 1.00 0.00 N ATOM 422 CA ALA A 28 -9.553 -1.244 1.466 1.00 0.00 C ATOM 423 C ALA A 28 -10.665 -2.225 1.815 1.00 0.00 C ATOM 424 O ALA A 28 -11.761 -2.161 1.260 1.00 0.00 O ATOM 425 CB ALA A 28 -8.846 -1.677 0.191 1.00 0.00 C ATOM 0 H ALA A 28 -7.720 -1.627 2.403 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.999 -0.263 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.571 -1.753 -0.619 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.085 -0.942 -0.071 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.375 -2.647 0.348 1.00 0.00 H new ATOM 431 N ASN A 29 -10.374 -3.133 2.742 1.00 0.00 N ATOM 432 CA ASN A 29 -11.352 -4.126 3.168 1.00 0.00 C ATOM 433 C ASN A 29 -12.607 -3.452 3.710 1.00 0.00 C ATOM 434 O ASN A 29 -13.657 -3.461 3.066 1.00 0.00 O ATOM 435 CB ASN A 29 -10.745 -5.043 4.230 1.00 0.00 C ATOM 436 CG ASN A 29 -9.782 -6.051 3.633 1.00 0.00 C ATOM 437 OD1 ASN A 29 -9.617 -6.122 2.415 1.00 0.00 O ATOM 438 ND2 ASN A 29 -9.140 -6.838 4.489 1.00 0.00 N ATOM 0 H ASN A 29 -9.471 -3.201 3.211 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.632 -4.725 2.301 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.223 -4.440 4.973 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.544 -5.571 4.752 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.480 -7.535 4.144 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.307 -6.745 5.491 1.00 0.00 H new ATOM 445 N ASP A 30 -12.490 -2.866 4.894 1.00 0.00 N ATOM 446 CA ASP A 30 -13.616 -2.183 5.520 1.00 0.00 C ATOM 447 C ASP A 30 -14.373 -1.349 4.493 1.00 0.00 C ATOM 448 O ASP A 30 -15.598 -1.234 4.550 1.00 0.00 O ATOM 449 CB ASP A 30 -13.130 -1.289 6.663 1.00 0.00 C ATOM 450 CG ASP A 30 -13.978 -1.433 7.912 1.00 0.00 C ATOM 451 OD1 ASP A 30 -15.140 -1.875 7.793 1.00 0.00 O ATOM 452 OD2 ASP A 30 -13.480 -1.103 9.008 1.00 0.00 O ATOM 0 H ASP A 30 -11.629 -2.849 5.440 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.291 -2.937 5.925 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.095 -1.537 6.899 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -13.142 -0.249 6.337 1.00 0.00 H new ATOM 457 N VAL A 31 -13.633 -0.771 3.553 1.00 0.00 N ATOM 458 CA VAL A 31 -14.226 0.052 2.507 1.00 0.00 C ATOM 459 C VAL A 31 -15.037 -0.797 1.538 1.00 0.00 C ATOM 460 O VAL A 31 -16.195 -0.498 1.249 1.00 0.00 O ATOM 461 CB VAL A 31 -13.146 0.819 1.721 1.00 0.00 C ATOM 462 CG1 VAL A 31 -13.758 1.535 0.527 1.00 0.00 C ATOM 463 CG2 VAL A 31 -12.422 1.802 2.627 1.00 0.00 C ATOM 0 H VAL A 31 -12.618 -0.858 3.495 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.885 0.768 2.998 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.417 0.099 1.348 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.978 2.071 -0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.224 0.805 -0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -14.511 2.243 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.663 2.334 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.137 2.517 3.033 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.946 1.261 3.444 1.00 0.00 H new ATOM 473 N PHE A 32 -14.418 -1.859 1.041 1.00 0.00 N ATOM 474 CA PHE A 32 -15.076 -2.760 0.103 1.00 0.00 C ATOM 475 C PHE A 32 -16.465 -3.141 0.603 1.00 0.00 C ATOM 476 O PHE A 32 -17.348 -3.482 -0.184 1.00 0.00 O ATOM 477 CB PHE A 32 -14.233 -4.020 -0.103 1.00 0.00 C ATOM 478 CG PHE A 32 -14.909 -5.059 -0.950 1.00 0.00 C ATOM 479 CD1 PHE A 32 -15.774 -4.686 -1.965 1.00 0.00 C ATOM 480 CD2 PHE A 32 -14.679 -6.408 -0.732 1.00 0.00 C ATOM 481 CE1 PHE A 32 -16.399 -5.638 -2.747 1.00 0.00 C ATOM 482 CE2 PHE A 32 -15.301 -7.365 -1.511 1.00 0.00 C ATOM 483 CZ PHE A 32 -16.162 -6.980 -2.520 1.00 0.00 C ATOM 0 H PHE A 32 -13.459 -2.119 1.272 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.180 -2.241 -0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.287 -3.743 -0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.996 -4.452 0.869 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -15.962 -3.638 -2.147 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.006 -6.715 0.055 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -17.072 -5.334 -3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.114 -8.413 -1.331 1.00 0.00 H new ATOM 0 HZ PHE A 32 -16.649 -7.726 -3.130 1.00 0.00 H new ATOM 493 N ASN A 33 -16.650 -3.078 1.918 1.00 0.00 N ATOM 494 CA ASN A 33 -17.930 -3.415 2.530 1.00 0.00 C ATOM 495 C ASN A 33 -18.821 -2.182 2.637 1.00 0.00 C ATOM 496 O ASN A 33 -20.047 -2.282 2.583 1.00 0.00 O ATOM 497 CB ASN A 33 -17.710 -4.017 3.919 1.00 0.00 C ATOM 498 CG ASN A 33 -18.510 -5.286 4.133 1.00 0.00 C ATOM 499 OD1 ASN A 33 -18.788 -6.026 3.189 1.00 0.00 O ATOM 500 ND2 ASN A 33 -18.884 -5.545 5.381 1.00 0.00 N ATOM 0 H ASN A 33 -15.928 -2.796 2.581 1.00 0.00 H new ATOM 0 HA ASN A 33 -18.427 -4.149 1.896 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -16.650 -4.232 4.055 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -17.987 -3.284 4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -19.424 -6.385 5.588 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -18.631 -4.904 6.133 1.00 0.00 H new ATOM 507 N PHE A 34 -18.195 -1.020 2.794 1.00 0.00 N ATOM 508 CA PHE A 34 -18.927 0.235 2.917 1.00 0.00 C ATOM 509 C PHE A 34 -19.691 0.555 1.637 1.00 0.00 C ATOM 510 O PHE A 34 -20.828 1.026 1.682 1.00 0.00 O ATOM 511 CB PHE A 34 -17.967 1.379 3.249 1.00 0.00 C ATOM 512 CG PHE A 34 -18.623 2.525 3.966 1.00 0.00 C ATOM 513 CD1 PHE A 34 -19.580 3.300 3.330 1.00 0.00 C ATOM 514 CD2 PHE A 34 -18.282 2.826 5.275 1.00 0.00 C ATOM 515 CE1 PHE A 34 -20.185 4.355 3.987 1.00 0.00 C ATOM 516 CE2 PHE A 34 -18.884 3.879 5.936 1.00 0.00 C ATOM 517 CZ PHE A 34 -19.836 4.645 5.292 1.00 0.00 C ATOM 0 H PHE A 34 -17.181 -0.922 2.839 1.00 0.00 H new ATOM 0 HA PHE A 34 -19.647 0.124 3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -17.154 0.993 3.865 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -17.520 1.747 2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -19.856 3.077 2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -17.538 2.231 5.784 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -20.929 4.952 3.481 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -18.610 4.103 6.956 1.00 0.00 H new ATOM 0 HZ PHE A 34 -20.307 5.469 5.808 1.00 0.00 H new ATOM 527 N LEU A 35 -19.060 0.299 0.498 1.00 0.00 N ATOM 528 CA LEU A 35 -19.682 0.564 -0.794 1.00 0.00 C ATOM 529 C LEU A 35 -20.023 -0.734 -1.516 1.00 0.00 C ATOM 530 O LEU A 35 -19.759 -0.880 -2.710 1.00 0.00 O ATOM 531 CB LEU A 35 -18.758 1.417 -1.665 1.00 0.00 C ATOM 532 CG LEU A 35 -17.517 0.696 -2.192 1.00 0.00 C ATOM 533 CD1 LEU A 35 -17.499 0.707 -3.712 1.00 0.00 C ATOM 534 CD2 LEU A 35 -16.255 1.339 -1.636 1.00 0.00 C ATOM 0 H LEU A 35 -18.119 -0.091 0.442 1.00 0.00 H new ATOM 0 HA LEU A 35 -20.608 1.110 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -19.329 1.793 -2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -18.438 2.284 -1.087 1.00 0.00 H new ATOM 0 HG LEU A 35 -17.551 -0.341 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -16.609 0.189 -4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -18.388 0.202 -4.090 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -17.487 1.737 -4.068 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -15.380 0.815 -2.020 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -16.215 2.385 -1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -16.265 1.279 -0.548 1.00 0.00 H new ATOM 546 N LYS A 36 -20.616 -1.674 -0.787 1.00 0.00 N ATOM 547 CA LYS A 36 -20.997 -2.957 -1.362 1.00 0.00 C ATOM 548 C LYS A 36 -21.739 -2.760 -2.674 1.00 0.00 C ATOM 549 O LYS A 36 -21.445 -3.412 -3.675 1.00 0.00 O ATOM 550 CB LYS A 36 -21.870 -3.740 -0.381 1.00 0.00 C ATOM 551 CG LYS A 36 -21.369 -5.150 -0.117 1.00 0.00 C ATOM 552 CD LYS A 36 -19.942 -5.144 0.405 1.00 0.00 C ATOM 553 CE LYS A 36 -19.076 -6.151 -0.333 1.00 0.00 C ATOM 554 NZ LYS A 36 -19.144 -7.501 0.290 1.00 0.00 N ATOM 0 H LYS A 36 -20.843 -1.571 0.202 1.00 0.00 H new ATOM 0 HA LYS A 36 -20.088 -3.525 -1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -21.919 -3.197 0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -22.886 -3.791 -0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -22.021 -5.639 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -21.419 -5.733 -1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -19.517 -4.146 0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -19.942 -5.374 1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -19.398 -6.214 -1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -18.042 -5.805 -0.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -18.365 -8.089 -0.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -19.062 -7.411 1.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -20.053 -7.948 0.052 1.00 0.00 H new ATOM 568 N PRO A 37 -22.715 -1.850 -2.677 1.00 0.00 N ATOM 569 CA PRO A 37 -23.513 -1.552 -3.857 1.00 0.00 C ATOM 570 C PRO A 37 -22.818 -0.559 -4.789 1.00 0.00 C ATOM 571 O PRO A 37 -22.006 -0.951 -5.627 1.00 0.00 O ATOM 572 CB PRO A 37 -24.784 -0.963 -3.256 1.00 0.00 C ATOM 573 CG PRO A 37 -24.346 -0.304 -1.988 1.00 0.00 C ATOM 574 CD PRO A 37 -23.118 -1.040 -1.515 1.00 0.00 C ATOM 0 HA PRO A 37 -23.691 -2.426 -4.483 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -25.245 -0.245 -3.934 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -25.524 -1.739 -3.062 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -24.124 0.750 -2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -25.135 -0.347 -1.238 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -22.329 -0.349 -1.218 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -23.337 -1.666 -0.650 1.00 0.00 H new ATOM 582 N LYS A 38 -23.133 0.725 -4.642 1.00 0.00 N ATOM 583 CA LYS A 38 -22.527 1.756 -5.474 1.00 0.00 C ATOM 584 C LYS A 38 -22.967 3.144 -5.025 1.00 0.00 C ATOM 585 O LYS A 38 -23.305 3.995 -5.846 1.00 0.00 O ATOM 586 CB LYS A 38 -22.896 1.539 -6.942 1.00 0.00 C ATOM 587 CG LYS A 38 -24.347 1.861 -7.256 1.00 0.00 C ATOM 588 CD LYS A 38 -25.213 0.613 -7.226 1.00 0.00 C ATOM 589 CE LYS A 38 -26.644 0.920 -7.634 1.00 0.00 C ATOM 590 NZ LYS A 38 -26.858 0.726 -9.094 1.00 0.00 N ATOM 0 H LYS A 38 -23.803 1.074 -3.956 1.00 0.00 H new ATOM 0 HA LYS A 38 -21.445 1.686 -5.366 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -22.251 2.158 -7.566 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -22.696 0.501 -7.209 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -24.725 2.585 -6.534 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -24.413 2.327 -8.239 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -24.795 -0.138 -7.897 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -25.203 0.186 -6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -27.326 0.276 -7.078 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -26.886 1.948 -7.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -27.846 0.945 -9.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -26.225 1.358 -9.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -26.652 -0.262 -9.347 1.00 0.00 H new ATOM 604 N LYS A 39 -22.958 3.366 -3.715 1.00 0.00 N ATOM 605 CA LYS A 39 -23.354 4.652 -3.153 1.00 0.00 C ATOM 606 C LYS A 39 -24.790 4.998 -3.533 1.00 0.00 C ATOM 607 O LYS A 39 -25.181 6.166 -3.522 1.00 0.00 O ATOM 608 CB LYS A 39 -22.407 5.753 -3.633 1.00 0.00 C ATOM 609 CG LYS A 39 -21.118 5.836 -2.832 1.00 0.00 C ATOM 610 CD LYS A 39 -21.376 6.311 -1.411 1.00 0.00 C ATOM 611 CE LYS A 39 -20.235 5.932 -0.481 1.00 0.00 C ATOM 612 NZ LYS A 39 -19.714 7.108 0.268 1.00 0.00 N ATOM 0 H LYS A 39 -22.680 2.671 -3.022 1.00 0.00 H new ATOM 0 HA LYS A 39 -23.296 4.578 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -22.163 5.580 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -22.921 6.713 -3.579 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -20.639 4.857 -2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -20.425 6.518 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -21.507 7.393 -1.406 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -22.306 5.876 -1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -20.578 5.175 0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -19.428 5.484 -1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -18.937 6.807 0.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -19.363 7.820 -0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -20.477 7.520 0.841 1.00 0.00 H new ATOM 626 N ARG A 40 -25.572 3.977 -3.869 1.00 0.00 N ATOM 627 CA ARG A 40 -26.966 4.175 -4.252 1.00 0.00 C ATOM 628 C ARG A 40 -27.070 4.970 -5.549 1.00 0.00 C ATOM 629 O ARG A 40 -28.155 5.399 -5.940 1.00 0.00 O ATOM 630 CB ARG A 40 -27.729 4.895 -3.137 1.00 0.00 C ATOM 631 CG ARG A 40 -28.821 4.048 -2.503 1.00 0.00 C ATOM 632 CD ARG A 40 -28.662 3.971 -0.993 1.00 0.00 C ATOM 633 NE ARG A 40 -29.182 5.160 -0.324 1.00 0.00 N ATOM 634 CZ ARG A 40 -28.773 5.566 0.874 1.00 0.00 C ATOM 635 NH1 ARG A 40 -27.832 4.889 1.518 1.00 0.00 N ATOM 636 NH2 ARG A 40 -29.299 6.650 1.427 1.00 0.00 N ATOM 0 H ARG A 40 -25.265 3.005 -3.884 1.00 0.00 H new ATOM 0 HA ARG A 40 -27.412 3.193 -4.413 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -27.024 5.201 -2.365 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -28.174 5.804 -3.541 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -29.797 4.469 -2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -28.794 3.043 -2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -29.182 3.089 -0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -27.607 3.849 -0.746 1.00 0.00 H new ATOM 0 HE ARG A 40 -29.897 5.708 -0.801 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -27.422 4.057 1.094 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -27.518 5.201 2.437 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -30.020 7.176 0.933 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -28.983 6.958 2.346 1.00 0.00 H new ATOM 650 N LYS A 41 -25.934 5.163 -6.213 1.00 0.00 N ATOM 651 CA LYS A 41 -25.901 5.907 -7.466 1.00 0.00 C ATOM 652 C LYS A 41 -26.773 5.233 -8.520 1.00 0.00 C ATOM 653 O LYS A 41 -27.345 4.170 -8.280 1.00 0.00 O ATOM 654 CB LYS A 41 -24.463 6.025 -7.976 1.00 0.00 C ATOM 655 CG LYS A 41 -23.501 6.604 -6.952 1.00 0.00 C ATOM 656 CD LYS A 41 -22.762 7.814 -7.502 1.00 0.00 C ATOM 657 CE LYS A 41 -21.951 7.454 -8.736 1.00 0.00 C ATOM 658 NZ LYS A 41 -22.202 8.397 -9.859 1.00 0.00 N ATOM 0 H LYS A 41 -25.026 4.815 -5.904 1.00 0.00 H new ATOM 0 HA LYS A 41 -26.295 6.906 -7.278 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -24.111 5.038 -8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -24.453 6.652 -8.867 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -24.051 6.889 -6.055 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -22.781 5.841 -6.655 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -23.478 8.597 -7.751 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -22.101 8.218 -6.735 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -20.890 7.460 -8.487 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -22.199 6.440 -9.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -21.630 8.117 -10.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -23.210 8.373 -10.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -21.941 9.361 -9.568 1.00 0.00 H new ATOM 672 N ALA A 42 -26.870 5.858 -9.688 1.00 0.00 N ATOM 673 CA ALA A 42 -27.673 5.318 -10.778 1.00 0.00 C ATOM 674 C ALA A 42 -27.004 5.562 -12.126 1.00 0.00 C ATOM 675 O ALA A 42 -26.202 4.704 -12.551 1.00 0.00 O ATOM 676 CB ALA A 42 -29.065 5.931 -10.758 1.00 0.00 C ATOM 677 OXT ALA A 42 -27.287 6.609 -12.745 1.00 0.00 O ATOM 0 H ALA A 42 -26.403 6.739 -9.904 1.00 0.00 H new ATOM 0 HA ALA A 42 -27.759 4.241 -10.636 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -29.655 5.520 -11.577 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -29.550 5.701 -9.810 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -28.988 7.012 -10.873 1.00 0.00 H new TER 683 ALA A 42