USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 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 Single : A 1 ALA N :NH3+ -123:sc= 0.0962 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 81:sc= 0.991 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= -0.145 (180deg=-0.765) USER MOD Single : A 23 ASN : amide:sc= -12! C(o=-12!,f=-22!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 75:sc= 0.0168 USER MOD Single : A 29 ASN : amide:sc= -0.0509 K(o=-0.051,f=-1.3!) USER MOD Single : A 33 ASN : amide:sc= -0.0127 X(o=-0.013,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 33.410 2.775 3.754 1.00 0.00 N ATOM 2 CA ALA A 1 32.387 1.828 3.242 1.00 0.00 C ATOM 3 C ALA A 1 33.042 0.614 2.590 1.00 0.00 C ATOM 4 O ALA A 1 34.249 0.601 2.351 1.00 0.00 O ATOM 5 CB ALA A 1 31.472 2.528 2.250 1.00 0.00 C ATOM 0 H1 ALA A 1 33.261 2.931 4.771 1.00 0.00 H new ATOM 0 H2 ALA A 1 34.359 2.378 3.600 1.00 0.00 H new ATOM 0 H3 ALA A 1 33.328 3.681 3.249 1.00 0.00 H new ATOM 0 HA ALA A 1 31.793 1.480 4.087 1.00 0.00 H new ATOM 0 HB1 ALA A 1 30.727 1.823 1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 1 30.971 3.361 2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 1 32.061 2.902 1.413 1.00 0.00 H new ATOM 13 N LYS A 2 32.236 -0.403 2.303 1.00 0.00 N ATOM 14 CA LYS A 2 32.730 -1.620 1.676 1.00 0.00 C ATOM 15 C LYS A 2 31.756 -2.107 0.608 1.00 0.00 C ATOM 16 O LYS A 2 32.103 -2.199 -0.569 1.00 0.00 O ATOM 17 CB LYS A 2 32.943 -2.712 2.727 1.00 0.00 C ATOM 18 CG LYS A 2 33.956 -3.767 2.312 1.00 0.00 C ATOM 19 CD LYS A 2 33.957 -3.969 0.805 1.00 0.00 C ATOM 20 CE LYS A 2 35.026 -4.960 0.374 1.00 0.00 C ATOM 21 NZ LYS A 2 35.060 -5.136 -1.104 1.00 0.00 N ATOM 0 H LYS A 2 31.234 -0.406 2.496 1.00 0.00 H new ATOM 0 HA LYS A 2 33.685 -1.396 1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 2 33.273 -2.250 3.657 1.00 0.00 H new ATOM 0 HB3 LYS A 2 31.989 -3.197 2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 2 34.951 -3.468 2.642 1.00 0.00 H new ATOM 0 HG3 LYS A 2 33.726 -4.710 2.807 1.00 0.00 H new ATOM 0 HD2 LYS A 2 32.978 -4.326 0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 2 34.125 -3.013 0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 2 36.000 -4.616 0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 2 34.841 -5.923 0.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 35.802 -5.820 -1.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 34.139 -5.489 -1.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 35.263 -4.222 -1.558 1.00 0.00 H new ATOM 35 N ILE A 3 30.533 -2.413 1.030 1.00 0.00 N ATOM 36 CA ILE A 3 29.503 -2.885 0.114 1.00 0.00 C ATOM 37 C ILE A 3 28.111 -2.572 0.652 1.00 0.00 C ATOM 38 O ILE A 3 27.266 -3.458 0.770 1.00 0.00 O ATOM 39 CB ILE A 3 29.616 -4.401 -0.126 1.00 0.00 C ATOM 40 CG1 ILE A 3 28.506 -4.869 -1.066 1.00 0.00 C ATOM 41 CG2 ILE A 3 29.551 -5.152 1.196 1.00 0.00 C ATOM 42 CD1 ILE A 3 29.001 -5.741 -2.199 1.00 0.00 C ATOM 0 H ILE A 3 30.232 -2.342 2.002 1.00 0.00 H new ATOM 0 HA ILE A 3 29.655 -2.363 -0.831 1.00 0.00 H new ATOM 0 HB ILE A 3 30.578 -4.612 -0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 3 27.763 -5.422 -0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 3 28.002 -3.997 -1.483 1.00 0.00 H new ATOM 0 HG21 ILE A 3 29.632 -6.223 1.010 1.00 0.00 H new ATOM 0 HG22 ILE A 3 30.372 -4.832 1.837 1.00 0.00 H new ATOM 0 HG23 ILE A 3 28.602 -4.940 1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 3 28.159 -6.036 -2.826 1.00 0.00 H new ATOM 0 HD12 ILE A 3 29.722 -5.185 -2.798 1.00 0.00 H new ATOM 0 HD13 ILE A 3 29.479 -6.632 -1.791 1.00 0.00 H new ATOM 54 N PRO A 4 27.859 -1.299 0.991 1.00 0.00 N ATOM 55 CA PRO A 4 26.573 -0.861 1.526 1.00 0.00 C ATOM 56 C PRO A 4 25.562 -0.526 0.435 1.00 0.00 C ATOM 57 O PRO A 4 24.480 -0.014 0.718 1.00 0.00 O ATOM 58 CB PRO A 4 26.954 0.392 2.305 1.00 0.00 C ATOM 59 CG PRO A 4 28.094 0.975 1.539 1.00 0.00 C ATOM 60 CD PRO A 4 28.816 -0.182 0.887 1.00 0.00 C ATOM 0 HA PRO A 4 26.086 -1.634 2.121 1.00 0.00 H new ATOM 0 HB2 PRO A 4 26.119 1.090 2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 4 27.245 0.151 3.327 1.00 0.00 H new ATOM 0 HG2 PRO A 4 27.736 1.680 0.789 1.00 0.00 H new ATOM 0 HG3 PRO A 4 28.763 1.526 2.200 1.00 0.00 H new ATOM 0 HD2 PRO A 4 29.065 0.036 -0.152 1.00 0.00 H new ATOM 0 HD3 PRO A 4 29.752 -0.408 1.398 1.00 0.00 H new ATOM 68 N ILE A 5 25.918 -0.815 -0.813 1.00 0.00 N ATOM 69 CA ILE A 5 25.031 -0.538 -1.935 1.00 0.00 C ATOM 70 C ILE A 5 23.730 -1.320 -1.811 1.00 0.00 C ATOM 71 O ILE A 5 22.681 -0.754 -1.507 1.00 0.00 O ATOM 72 CB ILE A 5 25.690 -0.870 -3.290 1.00 0.00 C ATOM 73 CG1 ILE A 5 26.676 -2.032 -3.148 1.00 0.00 C ATOM 74 CG2 ILE A 5 26.388 0.358 -3.855 1.00 0.00 C ATOM 75 CD1 ILE A 5 26.611 -3.018 -4.294 1.00 0.00 C ATOM 0 H ILE A 5 26.809 -1.238 -1.071 1.00 0.00 H new ATOM 0 HA ILE A 5 24.820 0.531 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 5 24.907 -1.175 -3.984 1.00 0.00 H new ATOM 0 HG12 ILE A 5 27.688 -1.634 -3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 5 26.475 -2.557 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 5 26.848 0.108 -4.811 1.00 0.00 H new ATOM 0 HG22 ILE A 5 25.660 1.156 -4.001 1.00 0.00 H new ATOM 0 HG23 ILE A 5 27.157 0.692 -3.159 1.00 0.00 H new ATOM 0 HD11 ILE A 5 27.336 -3.815 -4.129 1.00 0.00 H new ATOM 0 HD12 ILE A 5 25.609 -3.444 -4.351 1.00 0.00 H new ATOM 0 HD13 ILE A 5 26.841 -2.506 -5.228 1.00 0.00 H new ATOM 87 N LYS A 6 23.805 -2.622 -2.047 1.00 0.00 N ATOM 88 CA LYS A 6 22.632 -3.482 -1.960 1.00 0.00 C ATOM 89 C LYS A 6 21.934 -3.310 -0.615 1.00 0.00 C ATOM 90 O LYS A 6 20.733 -3.550 -0.492 1.00 0.00 O ATOM 91 CB LYS A 6 23.031 -4.946 -2.156 1.00 0.00 C ATOM 92 CG LYS A 6 22.480 -5.561 -3.431 1.00 0.00 C ATOM 93 CD LYS A 6 23.593 -6.103 -4.313 1.00 0.00 C ATOM 94 CE LYS A 6 23.260 -5.950 -5.787 1.00 0.00 C ATOM 95 NZ LYS A 6 22.366 -7.037 -6.270 1.00 0.00 N ATOM 0 H LYS A 6 24.666 -3.107 -2.300 1.00 0.00 H new ATOM 0 HA LYS A 6 21.939 -3.193 -2.750 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.118 -5.019 -2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.682 -5.527 -1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 6 21.789 -6.366 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 6 21.910 -4.812 -3.981 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.522 -5.577 -4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.760 -7.155 -4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 6 22.780 -4.985 -5.953 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.181 -5.952 -6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.163 -6.896 -7.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.833 -7.956 -6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.476 -7.019 -5.732 1.00 0.00 H new ATOM 109 N ALA A 7 22.696 -2.893 0.391 1.00 0.00 N ATOM 110 CA ALA A 7 22.152 -2.689 1.727 1.00 0.00 C ATOM 111 C ALA A 7 21.332 -1.407 1.799 1.00 0.00 C ATOM 112 O ALA A 7 20.243 -1.387 2.371 1.00 0.00 O ATOM 113 CB ALA A 7 23.271 -2.661 2.757 1.00 0.00 C ATOM 0 H ALA A 7 23.692 -2.690 0.305 1.00 0.00 H new ATOM 0 HA ALA A 7 21.489 -3.525 1.951 1.00 0.00 H new ATOM 0 HB1 ALA A 7 22.848 -2.508 3.750 1.00 0.00 H new ATOM 0 HB2 ALA A 7 23.810 -3.608 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 7 23.958 -1.847 2.526 1.00 0.00 H new ATOM 119 N ILE A 8 21.862 -0.339 1.213 1.00 0.00 N ATOM 120 CA ILE A 8 21.175 0.946 1.209 1.00 0.00 C ATOM 121 C ILE A 8 19.933 0.890 0.328 1.00 0.00 C ATOM 122 O ILE A 8 18.960 1.608 0.559 1.00 0.00 O ATOM 123 CB ILE A 8 22.097 2.080 0.718 1.00 0.00 C ATOM 124 CG1 ILE A 8 21.522 3.440 1.115 1.00 0.00 C ATOM 125 CG2 ILE A 8 22.287 2.003 -0.789 1.00 0.00 C ATOM 126 CD1 ILE A 8 22.580 4.457 1.484 1.00 0.00 C ATOM 0 H ILE A 8 22.763 -0.338 0.736 1.00 0.00 H new ATOM 0 HA ILE A 8 20.882 1.157 2.238 1.00 0.00 H new ATOM 0 HB ILE A 8 23.071 1.961 1.192 1.00 0.00 H new ATOM 0 HG12 ILE A 8 20.927 3.829 0.289 1.00 0.00 H new ATOM 0 HG13 ILE A 8 20.846 3.307 1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 8 22.941 2.812 -1.115 1.00 0.00 H new ATOM 0 HG22 ILE A 8 22.737 1.045 -1.051 1.00 0.00 H new ATOM 0 HG23 ILE A 8 21.320 2.097 -1.283 1.00 0.00 H new ATOM 0 HD11 ILE A 8 22.101 5.398 1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 8 23.160 4.088 2.330 1.00 0.00 H new ATOM 0 HD13 ILE A 8 23.242 4.618 0.633 1.00 0.00 H new ATOM 138 N LYS A 9 19.976 0.025 -0.678 1.00 0.00 N ATOM 139 CA LYS A 9 18.858 -0.141 -1.598 1.00 0.00 C ATOM 140 C LYS A 9 17.747 -0.955 -0.947 1.00 0.00 C ATOM 141 O LYS A 9 16.563 -0.703 -1.173 1.00 0.00 O ATOM 142 CB LYS A 9 19.327 -0.830 -2.880 1.00 0.00 C ATOM 143 CG LYS A 9 19.556 0.127 -4.037 1.00 0.00 C ATOM 144 CD LYS A 9 20.712 1.072 -3.758 1.00 0.00 C ATOM 145 CE LYS A 9 20.589 2.352 -4.567 1.00 0.00 C ATOM 146 NZ LYS A 9 21.789 2.593 -5.415 1.00 0.00 N ATOM 0 H LYS A 9 20.777 -0.575 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 9 18.468 0.846 -1.847 1.00 0.00 H new ATOM 0 HB2 LYS A 9 20.253 -1.368 -2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 9 18.586 -1.573 -3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 9 19.760 -0.441 -4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 9 18.649 0.704 -4.218 1.00 0.00 H new ATOM 0 HD2 LYS A 9 20.739 1.313 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 9 21.654 0.578 -3.997 1.00 0.00 H new ATOM 0 HE2 LYS A 9 19.703 2.297 -5.200 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.447 3.196 -3.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.664 3.476 -5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 22.631 2.671 -4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 21.911 1.801 -6.078 1.00 0.00 H new ATOM 160 N THR A 10 18.140 -1.929 -0.132 1.00 0.00 N ATOM 161 CA THR A 10 17.181 -2.779 0.561 1.00 0.00 C ATOM 162 C THR A 10 16.440 -1.985 1.627 1.00 0.00 C ATOM 163 O THR A 10 15.240 -2.164 1.830 1.00 0.00 O ATOM 164 CB THR A 10 17.891 -3.976 1.196 1.00 0.00 C ATOM 165 OG1 THR A 10 18.355 -4.870 0.199 1.00 0.00 O ATOM 166 CG2 THR A 10 17.012 -4.761 2.145 1.00 0.00 C ATOM 0 H THR A 10 19.117 -2.148 0.064 1.00 0.00 H new ATOM 0 HA THR A 10 16.458 -3.146 -0.167 1.00 0.00 H new ATOM 0 HB THR A 10 18.720 -3.552 1.763 1.00 0.00 H new ATOM 0 HG1 THR A 10 19.198 -4.537 -0.173 1.00 0.00 H new ATOM 0 HG21 THR A 10 17.578 -5.595 2.559 1.00 0.00 H new ATOM 0 HG22 THR A 10 16.679 -4.111 2.954 1.00 0.00 H new ATOM 0 HG23 THR A 10 16.145 -5.143 1.606 1.00 0.00 H new ATOM 174 N VAL A 11 17.164 -1.097 2.300 1.00 0.00 N ATOM 175 CA VAL A 11 16.575 -0.265 3.339 1.00 0.00 C ATOM 176 C VAL A 11 15.645 0.773 2.729 1.00 0.00 C ATOM 177 O VAL A 11 14.552 1.019 3.237 1.00 0.00 O ATOM 178 CB VAL A 11 17.656 0.446 4.174 1.00 0.00 C ATOM 179 CG1 VAL A 11 17.030 1.486 5.091 1.00 0.00 C ATOM 180 CG2 VAL A 11 18.454 -0.568 4.976 1.00 0.00 C ATOM 0 H VAL A 11 18.159 -0.936 2.144 1.00 0.00 H new ATOM 0 HA VAL A 11 16.006 -0.922 3.997 1.00 0.00 H new ATOM 0 HB VAL A 11 18.335 0.961 3.494 1.00 0.00 H new ATOM 0 HG11 VAL A 11 17.811 1.976 5.672 1.00 0.00 H new ATOM 0 HG12 VAL A 11 16.503 2.229 4.492 1.00 0.00 H new ATOM 0 HG13 VAL A 11 16.327 0.999 5.767 1.00 0.00 H new ATOM 0 HG21 VAL A 11 19.215 -0.051 5.562 1.00 0.00 H new ATOM 0 HG22 VAL A 11 17.786 -1.109 5.646 1.00 0.00 H new ATOM 0 HG23 VAL A 11 18.935 -1.272 4.297 1.00 0.00 H new ATOM 190 N GLY A 12 16.082 1.367 1.625 1.00 0.00 N ATOM 191 CA GLY A 12 15.268 2.359 0.951 1.00 0.00 C ATOM 192 C GLY A 12 13.983 1.758 0.419 1.00 0.00 C ATOM 193 O GLY A 12 12.959 2.436 0.324 1.00 0.00 O ATOM 0 H GLY A 12 16.983 1.180 1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.033 3.168 1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.834 2.797 0.128 1.00 0.00 H new ATOM 197 N LYS A 13 14.040 0.473 0.077 1.00 0.00 N ATOM 198 CA LYS A 13 12.876 -0.234 -0.442 1.00 0.00 C ATOM 199 C LYS A 13 11.970 -0.689 0.696 1.00 0.00 C ATOM 200 O LYS A 13 10.757 -0.813 0.524 1.00 0.00 O ATOM 201 CB LYS A 13 13.315 -1.441 -1.271 1.00 0.00 C ATOM 202 CG LYS A 13 14.082 -1.069 -2.529 1.00 0.00 C ATOM 203 CD LYS A 13 14.794 -2.274 -3.122 1.00 0.00 C ATOM 204 CE LYS A 13 14.939 -2.148 -4.630 1.00 0.00 C ATOM 205 NZ LYS A 13 14.427 -3.353 -5.340 1.00 0.00 N ATOM 0 H LYS A 13 14.881 -0.099 0.151 1.00 0.00 H new ATOM 0 HA LYS A 13 12.317 0.452 -1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.938 -2.088 -0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.434 -2.019 -1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.395 -0.652 -3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.811 -0.292 -2.296 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.780 -2.376 -2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.238 -3.181 -2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.398 -1.267 -4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.989 -1.997 -4.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.544 -3.227 -6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.960 -4.191 -5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 13.419 -3.483 -5.120 1.00 0.00 H new ATOM 219 N ALA A 14 12.566 -0.937 1.860 1.00 0.00 N ATOM 220 CA ALA A 14 11.809 -1.376 3.025 1.00 0.00 C ATOM 221 C ALA A 14 10.889 -0.272 3.525 1.00 0.00 C ATOM 222 O ALA A 14 9.720 -0.510 3.827 1.00 0.00 O ATOM 223 CB ALA A 14 12.754 -1.822 4.131 1.00 0.00 C ATOM 0 H ALA A 14 13.569 -0.841 2.019 1.00 0.00 H new ATOM 0 HA ALA A 14 11.190 -2.223 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 14 12.175 -2.147 4.995 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.368 -2.649 3.774 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.397 -0.990 4.418 1.00 0.00 H new ATOM 229 N VAL A 15 11.425 0.939 3.605 1.00 0.00 N ATOM 230 CA VAL A 15 10.655 2.083 4.063 1.00 0.00 C ATOM 231 C VAL A 15 9.577 2.447 3.053 1.00 0.00 C ATOM 232 O VAL A 15 8.437 2.731 3.420 1.00 0.00 O ATOM 233 CB VAL A 15 11.558 3.306 4.303 1.00 0.00 C ATOM 234 CG1 VAL A 15 12.341 3.148 5.597 1.00 0.00 C ATOM 235 CG2 VAL A 15 12.496 3.523 3.124 1.00 0.00 C ATOM 0 H VAL A 15 12.391 1.152 3.358 1.00 0.00 H new ATOM 0 HA VAL A 15 10.187 1.800 5.006 1.00 0.00 H new ATOM 0 HB VAL A 15 10.923 4.187 4.396 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.973 4.023 5.749 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.648 3.052 6.432 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.964 2.256 5.539 1.00 0.00 H new ATOM 0 HG21 VAL A 15 13.125 4.392 3.315 1.00 0.00 H new ATOM 0 HG22 VAL A 15 13.124 2.642 2.992 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.911 3.690 2.220 1.00 0.00 H new ATOM 245 N GLY A 16 9.943 2.429 1.778 1.00 0.00 N ATOM 246 CA GLY A 16 8.991 2.751 0.735 1.00 0.00 C ATOM 247 C GLY A 16 7.951 1.662 0.558 1.00 0.00 C ATOM 248 O GLY A 16 6.816 1.934 0.164 1.00 0.00 O ATOM 0 H GLY A 16 10.880 2.198 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.494 3.691 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.521 2.902 -0.205 1.00 0.00 H new ATOM 252 N LYS A 17 8.340 0.425 0.853 1.00 0.00 N ATOM 253 CA LYS A 17 7.436 -0.710 0.727 1.00 0.00 C ATOM 254 C LYS A 17 6.501 -0.795 1.928 1.00 0.00 C ATOM 255 O LYS A 17 5.329 -1.145 1.791 1.00 0.00 O ATOM 256 CB LYS A 17 8.234 -2.009 0.581 1.00 0.00 C ATOM 257 CG LYS A 17 7.459 -3.254 0.977 1.00 0.00 C ATOM 258 CD LYS A 17 7.798 -3.695 2.391 1.00 0.00 C ATOM 259 CE LYS A 17 6.709 -4.580 2.973 1.00 0.00 C ATOM 260 NZ LYS A 17 5.974 -5.324 1.913 1.00 0.00 N ATOM 0 H LYS A 17 9.276 0.185 1.181 1.00 0.00 H new ATOM 0 HA LYS A 17 6.829 -0.567 -0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.560 -2.110 -0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.133 -1.942 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.390 -3.057 0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.684 -4.061 0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.745 -4.235 2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.933 -2.818 3.024 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.152 -5.288 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.008 -3.968 3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.479 -6.134 2.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.282 -4.692 1.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.648 -5.666 1.198 1.00 0.00 H new ATOM 274 N GLY A 18 7.024 -0.466 3.104 1.00 0.00 N ATOM 275 CA GLY A 18 6.215 -0.506 4.308 1.00 0.00 C ATOM 276 C GLY A 18 5.073 0.488 4.258 1.00 0.00 C ATOM 277 O GLY A 18 3.923 0.139 4.525 1.00 0.00 O ATOM 0 H GLY A 18 7.991 -0.173 3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.815 -1.511 4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.843 -0.294 5.174 1.00 0.00 H new ATOM 281 N LEU A 19 5.391 1.728 3.906 1.00 0.00 N ATOM 282 CA LEU A 19 4.383 2.775 3.813 1.00 0.00 C ATOM 283 C LEU A 19 3.364 2.446 2.730 1.00 0.00 C ATOM 284 O LEU A 19 2.163 2.652 2.909 1.00 0.00 O ATOM 285 CB LEU A 19 5.043 4.125 3.522 1.00 0.00 C ATOM 286 CG LEU A 19 4.073 5.280 3.264 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.533 5.214 1.845 1.00 0.00 C ATOM 288 CD2 LEU A 19 2.935 5.256 4.275 1.00 0.00 C ATOM 0 H LEU A 19 6.338 2.032 3.681 1.00 0.00 H new ATOM 0 HA LEU A 19 3.864 2.835 4.770 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.682 4.389 4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.692 4.015 2.653 1.00 0.00 H new ATOM 0 HG LEU A 19 4.614 6.219 3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.845 6.043 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.360 5.281 1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.007 4.271 1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.255 6.084 4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.394 4.314 4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.341 5.353 5.282 1.00 0.00 H new ATOM 300 N ARG A 20 3.847 1.927 1.607 1.00 0.00 N ATOM 301 CA ARG A 20 2.967 1.567 0.503 1.00 0.00 C ATOM 302 C ARG A 20 2.047 0.425 0.903 1.00 0.00 C ATOM 303 O ARG A 20 0.861 0.430 0.575 1.00 0.00 O ATOM 304 CB ARG A 20 3.785 1.192 -0.740 1.00 0.00 C ATOM 305 CG ARG A 20 3.738 2.229 -1.861 1.00 0.00 C ATOM 306 CD ARG A 20 3.332 3.606 -1.352 1.00 0.00 C ATOM 307 NE ARG A 20 3.992 4.683 -2.081 1.00 0.00 N ATOM 308 CZ ARG A 20 3.826 4.898 -3.381 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.016 4.120 -4.085 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.463 5.895 -3.978 1.00 0.00 N ATOM 0 H ARG A 20 4.837 1.747 1.438 1.00 0.00 H new ATOM 0 HA ARG A 20 2.352 2.433 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.823 1.040 -0.445 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.421 0.240 -1.126 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.717 2.293 -2.336 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.033 1.903 -2.626 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.252 3.719 -1.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.575 3.685 -0.292 1.00 0.00 H new ATOM 0 HE ARG A 20 4.615 5.305 -1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.519 3.355 -3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.889 4.286 -5.083 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.083 6.500 -3.439 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.334 6.058 -4.977 1.00 0.00 H new ATOM 324 N ALA A 21 2.585 -0.542 1.632 1.00 0.00 N ATOM 325 CA ALA A 21 1.779 -1.662 2.084 1.00 0.00 C ATOM 326 C ALA A 21 0.564 -1.146 2.834 1.00 0.00 C ATOM 327 O ALA A 21 -0.540 -1.667 2.690 1.00 0.00 O ATOM 328 CB ALA A 21 2.596 -2.598 2.962 1.00 0.00 C ATOM 0 H ALA A 21 3.563 -0.573 1.919 1.00 0.00 H new ATOM 0 HA ALA A 21 1.445 -2.229 1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.971 -3.429 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.443 -2.982 2.394 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.960 -2.054 3.834 1.00 0.00 H new ATOM 334 N ILE A 22 0.770 -0.096 3.618 1.00 0.00 N ATOM 335 CA ILE A 22 -0.317 0.510 4.366 1.00 0.00 C ATOM 336 C ILE A 22 -1.212 1.296 3.416 1.00 0.00 C ATOM 337 O ILE A 22 -2.375 1.563 3.716 1.00 0.00 O ATOM 338 CB ILE A 22 0.214 1.437 5.486 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.551 0.613 6.729 1.00 0.00 C ATOM 340 CG2 ILE A 22 -0.797 2.526 5.831 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.686 1.192 7.545 1.00 0.00 C ATOM 0 H ILE A 22 1.677 0.351 3.751 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.892 -0.286 4.839 1.00 0.00 H new ATOM 0 HB ILE A 22 1.118 1.925 5.123 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.337 0.538 7.357 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.813 -0.400 6.424 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.394 3.160 6.621 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.996 3.131 4.946 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.724 2.066 6.173 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.872 0.557 8.412 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.586 1.242 6.932 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.419 2.194 7.880 1.00 0.00 H new ATOM 353 N ASN A 23 -0.657 1.657 2.263 1.00 0.00 N ATOM 354 CA ASN A 23 -1.398 2.404 1.261 1.00 0.00 C ATOM 355 C ASN A 23 -2.360 1.493 0.520 1.00 0.00 C ATOM 356 O ASN A 23 -3.565 1.733 0.493 1.00 0.00 O ATOM 357 CB ASN A 23 -0.428 3.075 0.290 1.00 0.00 C ATOM 358 CG ASN A 23 -0.208 2.306 -1.002 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.895 1.837 -1.280 1.00 0.00 O ATOM 360 ND2 ASN A 23 -1.262 2.184 -1.802 1.00 0.00 N ATOM 0 H ASN A 23 0.305 1.442 2.002 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.984 3.177 1.758 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.803 4.069 0.048 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.532 3.209 0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.175 1.685 -2.687 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.158 2.589 -1.531 1.00 0.00 H new ATOM 367 N ILE A 24 -1.817 0.438 -0.065 1.00 0.00 N ATOM 368 CA ILE A 24 -2.639 -0.520 -0.788 1.00 0.00 C ATOM 369 C ILE A 24 -3.641 -1.121 0.182 1.00 0.00 C ATOM 370 O ILE A 24 -4.692 -1.627 -0.213 1.00 0.00 O ATOM 371 CB ILE A 24 -1.800 -1.634 -1.486 1.00 0.00 C ATOM 372 CG1 ILE A 24 -1.879 -2.974 -0.739 1.00 0.00 C ATOM 373 CG2 ILE A 24 -0.349 -1.203 -1.634 1.00 0.00 C ATOM 374 CD1 ILE A 24 -1.145 -2.978 0.581 1.00 0.00 C ATOM 0 H ILE A 24 -0.820 0.224 -0.054 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.156 0.006 -1.590 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.231 -1.782 -2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.926 -3.220 -0.563 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.469 -3.759 -1.375 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.218 -1.995 -2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.299 -0.296 -2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.075 -1.009 -0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.245 -3.957 1.050 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.090 -2.763 0.411 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.569 -2.217 1.236 1.00 0.00 H new ATOM 386 N ALA A 25 -3.301 -1.039 1.465 1.00 0.00 N ATOM 387 CA ALA A 25 -4.156 -1.549 2.512 1.00 0.00 C ATOM 388 C ALA A 25 -5.156 -0.487 2.943 1.00 0.00 C ATOM 389 O ALA A 25 -6.256 -0.804 3.396 1.00 0.00 O ATOM 390 CB ALA A 25 -3.326 -2.015 3.699 1.00 0.00 C ATOM 0 H ALA A 25 -2.432 -0.620 1.798 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.707 -2.405 2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.987 -2.396 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.647 -2.806 3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.749 -1.177 4.091 1.00 0.00 H new ATOM 396 N SER A 26 -4.773 0.780 2.794 1.00 0.00 N ATOM 397 CA SER A 26 -5.654 1.879 3.168 1.00 0.00 C ATOM 398 C SER A 26 -6.619 2.195 2.036 1.00 0.00 C ATOM 399 O SER A 26 -7.722 2.693 2.264 1.00 0.00 O ATOM 400 CB SER A 26 -4.842 3.123 3.533 1.00 0.00 C ATOM 401 OG SER A 26 -4.827 3.329 4.935 1.00 0.00 O ATOM 0 H SER A 26 -3.868 1.067 2.421 1.00 0.00 H new ATOM 0 HA SER A 26 -6.228 1.573 4.042 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.821 3.015 3.167 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.267 3.996 3.038 1.00 0.00 H new ATOM 0 HG SER A 26 -4.300 4.129 5.142 1.00 0.00 H new ATOM 407 N THR A 27 -6.200 1.891 0.815 1.00 0.00 N ATOM 408 CA THR A 27 -7.031 2.129 -0.353 1.00 0.00 C ATOM 409 C THR A 27 -8.069 1.025 -0.491 1.00 0.00 C ATOM 410 O THR A 27 -9.218 1.281 -0.845 1.00 0.00 O ATOM 411 CB THR A 27 -6.170 2.211 -1.615 1.00 0.00 C ATOM 412 OG1 THR A 27 -5.352 3.367 -1.586 1.00 0.00 O ATOM 413 CG2 THR A 27 -6.981 2.256 -2.891 1.00 0.00 C ATOM 0 H THR A 27 -5.290 1.479 0.610 1.00 0.00 H new ATOM 0 HA THR A 27 -7.546 3.081 -0.226 1.00 0.00 H new ATOM 0 HB THR A 27 -5.571 1.300 -1.617 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.610 3.227 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.309 2.314 -3.747 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.590 1.355 -2.967 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.630 3.132 -2.879 1.00 0.00 H new ATOM 421 N ALA A 28 -7.659 -0.205 -0.193 1.00 0.00 N ATOM 422 CA ALA A 28 -8.561 -1.346 -0.271 1.00 0.00 C ATOM 423 C ALA A 28 -9.727 -1.176 0.692 1.00 0.00 C ATOM 424 O ALA A 28 -10.856 -1.561 0.387 1.00 0.00 O ATOM 425 CB ALA A 28 -7.813 -2.638 0.024 1.00 0.00 C ATOM 0 H ALA A 28 -6.711 -0.435 0.104 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.958 -1.399 -1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.502 -3.480 -0.039 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.013 -2.769 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.388 -2.591 1.026 1.00 0.00 H new ATOM 431 N ASN A 29 -9.451 -0.589 1.853 1.00 0.00 N ATOM 432 CA ASN A 29 -10.488 -0.362 2.851 1.00 0.00 C ATOM 433 C ASN A 29 -11.295 0.877 2.499 1.00 0.00 C ATOM 434 O ASN A 29 -12.525 0.846 2.474 1.00 0.00 O ATOM 435 CB ASN A 29 -9.875 -0.216 4.245 1.00 0.00 C ATOM 436 CG ASN A 29 -9.398 -1.542 4.805 1.00 0.00 C ATOM 437 OD1 ASN A 29 -9.939 -2.598 4.475 1.00 0.00 O ATOM 438 ND2 ASN A 29 -8.381 -1.493 5.656 1.00 0.00 N ATOM 0 H ASN A 29 -8.523 -0.264 2.124 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.153 -1.225 2.857 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.037 0.480 4.200 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.613 0.217 4.921 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.017 -2.353 6.065 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.964 -0.595 5.901 1.00 0.00 H new ATOM 445 N ASP A 30 -10.592 1.960 2.208 1.00 0.00 N ATOM 446 CA ASP A 30 -11.240 3.207 1.836 1.00 0.00 C ATOM 447 C ASP A 30 -12.080 3.000 0.584 1.00 0.00 C ATOM 448 O ASP A 30 -13.155 3.582 0.436 1.00 0.00 O ATOM 449 CB ASP A 30 -10.195 4.293 1.591 1.00 0.00 C ATOM 450 CG ASP A 30 -9.726 4.951 2.874 1.00 0.00 C ATOM 451 OD1 ASP A 30 -9.899 4.342 3.950 1.00 0.00 O ATOM 452 OD2 ASP A 30 -9.184 6.075 2.802 1.00 0.00 O ATOM 0 H ASP A 30 -9.573 2.000 2.222 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.889 3.524 2.652 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.338 3.858 1.076 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.613 5.052 0.930 1.00 0.00 H new ATOM 457 N VAL A 31 -11.583 2.153 -0.311 1.00 0.00 N ATOM 458 CA VAL A 31 -12.283 1.846 -1.549 1.00 0.00 C ATOM 459 C VAL A 31 -13.632 1.207 -1.253 1.00 0.00 C ATOM 460 O VAL A 31 -14.674 1.683 -1.702 1.00 0.00 O ATOM 461 CB VAL A 31 -11.448 0.898 -2.436 1.00 0.00 C ATOM 462 CG1 VAL A 31 -12.318 0.190 -3.465 1.00 0.00 C ATOM 463 CG2 VAL A 31 -10.330 1.666 -3.117 1.00 0.00 C ATOM 0 H VAL A 31 -10.694 1.666 -0.199 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.437 2.783 -2.085 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.009 0.134 -1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.699 -0.470 -4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.081 -0.397 -2.954 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -12.798 0.929 -4.106 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -9.748 0.986 -3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -10.756 2.453 -3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -9.682 2.111 -2.362 1.00 0.00 H new ATOM 473 N PHE A 32 -13.595 0.124 -0.492 1.00 0.00 N ATOM 474 CA PHE A 32 -14.808 -0.597 -0.124 1.00 0.00 C ATOM 475 C PHE A 32 -15.711 0.265 0.753 1.00 0.00 C ATOM 476 O PHE A 32 -16.890 -0.039 0.933 1.00 0.00 O ATOM 477 CB PHE A 32 -14.451 -1.890 0.607 1.00 0.00 C ATOM 478 CG PHE A 32 -15.639 -2.611 1.173 1.00 0.00 C ATOM 479 CD1 PHE A 32 -16.321 -3.545 0.411 1.00 0.00 C ATOM 480 CD2 PHE A 32 -16.072 -2.360 2.465 1.00 0.00 C ATOM 481 CE1 PHE A 32 -17.414 -4.216 0.926 1.00 0.00 C ATOM 482 CE2 PHE A 32 -17.164 -3.029 2.987 1.00 0.00 C ATOM 483 CZ PHE A 32 -17.836 -3.958 2.216 1.00 0.00 C ATOM 0 H PHE A 32 -12.736 -0.277 -0.115 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.349 -0.840 -1.039 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.929 -2.554 -0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.757 -1.660 1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -15.995 -3.751 -0.598 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -15.551 -1.634 3.071 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -17.938 -4.941 0.321 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -17.491 -2.826 3.996 1.00 0.00 H new ATOM 0 HZ PHE A 32 -18.689 -4.481 2.621 1.00 0.00 H new ATOM 493 N ASN A 33 -15.149 1.340 1.298 1.00 0.00 N ATOM 494 CA ASN A 33 -15.905 2.243 2.157 1.00 0.00 C ATOM 495 C ASN A 33 -16.569 3.349 1.340 1.00 0.00 C ATOM 496 O ASN A 33 -17.652 3.823 1.686 1.00 0.00 O ATOM 497 CB ASN A 33 -14.990 2.853 3.220 1.00 0.00 C ATOM 498 CG ASN A 33 -15.765 3.585 4.298 1.00 0.00 C ATOM 499 OD1 ASN A 33 -16.166 2.993 5.301 1.00 0.00 O ATOM 500 ND2 ASN A 33 -15.978 4.879 4.097 1.00 0.00 N ATOM 0 H ASN A 33 -14.174 1.606 1.160 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.687 1.665 2.649 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -14.393 2.064 3.678 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -14.294 3.544 2.744 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -16.492 5.425 4.788 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -15.627 5.328 3.251 1.00 0.00 H new ATOM 507 N PHE A 34 -15.916 3.758 0.256 1.00 0.00 N ATOM 508 CA PHE A 34 -16.449 4.809 -0.605 1.00 0.00 C ATOM 509 C PHE A 34 -17.725 4.349 -1.306 1.00 0.00 C ATOM 510 O PHE A 34 -18.697 5.098 -1.403 1.00 0.00 O ATOM 511 CB PHE A 34 -15.406 5.230 -1.643 1.00 0.00 C ATOM 512 CG PHE A 34 -14.325 6.116 -1.092 1.00 0.00 C ATOM 513 CD1 PHE A 34 -14.612 7.074 -0.132 1.00 0.00 C ATOM 514 CD2 PHE A 34 -13.018 5.991 -1.537 1.00 0.00 C ATOM 515 CE1 PHE A 34 -13.618 7.890 0.372 1.00 0.00 C ATOM 516 CE2 PHE A 34 -12.020 6.804 -1.037 1.00 0.00 C ATOM 517 CZ PHE A 34 -12.320 7.754 -0.080 1.00 0.00 C ATOM 0 H PHE A 34 -15.019 3.379 -0.047 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.691 5.666 0.024 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.949 4.336 -2.068 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.908 5.750 -2.459 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -15.625 7.184 0.226 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -12.777 5.249 -2.284 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -13.855 8.633 1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -11.006 6.697 -1.394 1.00 0.00 H new ATOM 0 HZ PHE A 34 -11.541 8.389 0.314 1.00 0.00 H new ATOM 527 N LEU A 35 -17.712 3.112 -1.793 1.00 0.00 N ATOM 528 CA LEU A 35 -18.868 2.548 -2.485 1.00 0.00 C ATOM 529 C LEU A 35 -20.032 2.356 -1.518 1.00 0.00 C ATOM 530 O LEU A 35 -20.943 3.182 -1.453 1.00 0.00 O ATOM 531 CB LEU A 35 -18.495 1.211 -3.133 1.00 0.00 C ATOM 532 CG LEU A 35 -19.676 0.318 -3.521 1.00 0.00 C ATOM 533 CD1 LEU A 35 -20.185 0.679 -4.907 1.00 0.00 C ATOM 534 CD2 LEU A 35 -19.272 -1.148 -3.464 1.00 0.00 C ATOM 0 H LEU A 35 -16.914 2.480 -1.722 1.00 0.00 H new ATOM 0 HA LEU A 35 -19.177 3.245 -3.264 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -17.904 1.412 -4.027 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -17.855 0.659 -2.445 1.00 0.00 H new ATOM 0 HG LEU A 35 -20.483 0.482 -2.807 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -21.025 0.034 -5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -20.511 1.719 -4.915 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -19.385 0.543 -5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -20.122 -1.771 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -18.450 -1.326 -4.157 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -18.955 -1.399 -2.452 1.00 0.00 H new ATOM 546 N LYS A 36 -19.987 1.266 -0.764 1.00 0.00 N ATOM 547 CA LYS A 36 -21.025 0.960 0.213 1.00 0.00 C ATOM 548 C LYS A 36 -22.415 1.312 -0.309 1.00 0.00 C ATOM 549 O LYS A 36 -22.864 2.451 -0.188 1.00 0.00 O ATOM 550 CB LYS A 36 -20.756 1.716 1.515 1.00 0.00 C ATOM 551 CG LYS A 36 -21.060 0.904 2.762 1.00 0.00 C ATOM 552 CD LYS A 36 -19.787 0.408 3.428 1.00 0.00 C ATOM 553 CE LYS A 36 -19.003 1.549 4.056 1.00 0.00 C ATOM 554 NZ LYS A 36 -19.351 1.738 5.491 1.00 0.00 N ATOM 0 H LYS A 36 -19.238 0.575 -0.810 1.00 0.00 H new ATOM 0 HA LYS A 36 -20.998 -0.114 0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -19.711 2.024 1.538 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -21.356 2.626 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -21.626 1.514 3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -21.689 0.054 2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -20.038 -0.326 4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -19.164 -0.100 2.691 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -17.935 1.349 3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -19.203 2.471 3.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -18.795 2.525 5.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -20.365 1.954 5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -19.137 0.867 6.018 1.00 0.00 H new ATOM 568 N PRO A 37 -23.122 0.327 -0.886 1.00 0.00 N ATOM 569 CA PRO A 37 -24.474 0.528 -1.415 1.00 0.00 C ATOM 570 C PRO A 37 -25.498 0.711 -0.298 1.00 0.00 C ATOM 571 O PRO A 37 -25.404 0.076 0.752 1.00 0.00 O ATOM 572 CB PRO A 37 -24.747 -0.763 -2.187 1.00 0.00 C ATOM 573 CG PRO A 37 -23.897 -1.786 -1.518 1.00 0.00 C ATOM 574 CD PRO A 37 -22.661 -1.062 -1.058 1.00 0.00 C ATOM 0 HA PRO A 37 -24.550 1.426 -2.028 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -25.802 -1.035 -2.145 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -24.487 -0.658 -3.240 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -24.421 -2.238 -0.676 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -23.643 -2.593 -2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -22.277 -1.476 -0.126 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -21.858 -1.131 -1.792 1.00 0.00 H new ATOM 582 N LYS A 38 -26.469 1.588 -0.527 1.00 0.00 N ATOM 583 CA LYS A 38 -27.504 1.859 0.466 1.00 0.00 C ATOM 584 C LYS A 38 -28.707 0.942 0.279 1.00 0.00 C ATOM 585 O LYS A 38 -29.194 0.336 1.234 1.00 0.00 O ATOM 586 CB LYS A 38 -27.948 3.321 0.379 1.00 0.00 C ATOM 587 CG LYS A 38 -27.931 3.875 -1.036 1.00 0.00 C ATOM 588 CD LYS A 38 -28.553 5.259 -1.106 1.00 0.00 C ATOM 589 CE LYS A 38 -28.882 5.646 -2.539 1.00 0.00 C ATOM 590 NZ LYS A 38 -27.844 6.537 -3.127 1.00 0.00 N ATOM 0 H LYS A 38 -26.562 2.123 -1.390 1.00 0.00 H new ATOM 0 HA LYS A 38 -27.080 1.666 1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -28.956 3.411 0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -27.296 3.929 1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -26.903 3.919 -1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -28.472 3.199 -1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -29.461 5.283 -0.503 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -27.867 5.990 -0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -28.973 4.745 -3.146 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -29.849 6.148 -2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -28.106 6.777 -4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -27.774 7.408 -2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -26.926 6.049 -3.125 1.00 0.00 H new ATOM 604 N LYS A 39 -29.187 0.854 -0.954 1.00 0.00 N ATOM 605 CA LYS A 39 -30.340 0.019 -1.269 1.00 0.00 C ATOM 606 C LYS A 39 -29.909 -1.344 -1.802 1.00 0.00 C ATOM 607 O LYS A 39 -30.742 -2.144 -2.228 1.00 0.00 O ATOM 608 CB LYS A 39 -31.235 0.721 -2.292 1.00 0.00 C ATOM 609 CG LYS A 39 -31.745 2.076 -1.826 1.00 0.00 C ATOM 610 CD LYS A 39 -31.781 3.081 -2.966 1.00 0.00 C ATOM 611 CE LYS A 39 -32.299 4.432 -2.499 1.00 0.00 C ATOM 612 NZ LYS A 39 -33.671 4.706 -3.006 1.00 0.00 N ATOM 0 H LYS A 39 -28.796 1.351 -1.754 1.00 0.00 H new ATOM 0 HA LYS A 39 -30.901 -0.140 -0.348 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -30.679 0.851 -3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -32.087 0.080 -2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -32.745 1.965 -1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -31.104 2.452 -1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -30.780 3.197 -3.382 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -32.417 2.703 -3.766 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -32.302 4.463 -1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -31.623 5.217 -2.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -33.988 5.636 -2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -33.664 4.702 -4.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -34.322 3.971 -2.661 1.00 0.00 H new ATOM 626 N ARG A 40 -28.605 -1.603 -1.775 1.00 0.00 N ATOM 627 CA ARG A 40 -28.067 -2.871 -2.256 1.00 0.00 C ATOM 628 C ARG A 40 -28.860 -3.379 -3.456 1.00 0.00 C ATOM 629 O ARG A 40 -29.529 -4.410 -3.379 1.00 0.00 O ATOM 630 CB ARG A 40 -28.086 -3.917 -1.139 1.00 0.00 C ATOM 631 CG ARG A 40 -29.195 -3.702 -0.123 1.00 0.00 C ATOM 632 CD ARG A 40 -29.419 -4.945 0.725 1.00 0.00 C ATOM 633 NE ARG A 40 -30.743 -5.522 0.509 1.00 0.00 N ATOM 634 CZ ARG A 40 -31.146 -6.665 1.055 1.00 0.00 C ATOM 635 NH1 ARG A 40 -30.328 -7.352 1.841 1.00 0.00 N ATOM 636 NH2 ARG A 40 -32.367 -7.123 0.814 1.00 0.00 N ATOM 0 H ARG A 40 -27.902 -0.952 -1.425 1.00 0.00 H new ATOM 0 HA ARG A 40 -27.036 -2.702 -2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -28.197 -4.907 -1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -27.125 -3.904 -0.624 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -28.942 -2.860 0.522 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -30.118 -3.441 -0.640 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -28.657 -5.687 0.489 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -29.301 -4.691 1.779 1.00 0.00 H new ATOM 0 HE ARG A 40 -31.395 -5.020 -0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -29.388 -7.004 2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -30.639 -8.229 2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -32.998 -6.598 0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -32.675 -8.000 1.234 1.00 0.00 H new ATOM 650 N LYS A 41 -28.781 -2.647 -4.562 1.00 0.00 N ATOM 651 CA LYS A 41 -29.492 -3.021 -5.778 1.00 0.00 C ATOM 652 C LYS A 41 -29.500 -4.536 -5.958 1.00 0.00 C ATOM 653 O LYS A 41 -28.512 -5.210 -5.668 1.00 0.00 O ATOM 654 CB LYS A 41 -28.849 -2.353 -6.996 1.00 0.00 C ATOM 655 CG LYS A 41 -29.015 -0.842 -7.019 1.00 0.00 C ATOM 656 CD LYS A 41 -30.459 -0.445 -7.279 1.00 0.00 C ATOM 657 CE LYS A 41 -30.565 1.001 -7.734 1.00 0.00 C ATOM 658 NZ LYS A 41 -31.326 1.127 -9.008 1.00 0.00 N ATOM 0 H LYS A 41 -28.232 -1.791 -4.641 1.00 0.00 H new ATOM 0 HA LYS A 41 -30.523 -2.678 -5.687 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -27.786 -2.594 -7.013 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -29.286 -2.772 -7.903 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -28.687 -0.424 -6.067 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -28.375 -0.416 -7.791 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -30.886 -1.099 -8.039 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -31.045 -0.586 -6.371 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -31.054 1.591 -6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -29.565 1.415 -7.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -31.376 2.128 -9.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -30.846 0.585 -9.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -32.288 0.756 -8.876 1.00 0.00 H new ATOM 672 N ALA A 42 -30.621 -5.065 -6.439 1.00 0.00 N ATOM 673 CA ALA A 42 -30.756 -6.501 -6.656 1.00 0.00 C ATOM 674 C ALA A 42 -29.606 -7.038 -7.502 1.00 0.00 C ATOM 675 O ALA A 42 -29.415 -6.535 -8.629 1.00 0.00 O ATOM 676 CB ALA A 42 -32.090 -6.811 -7.317 1.00 0.00 C ATOM 677 OXT ALA A 42 -28.904 -7.957 -7.028 1.00 0.00 O ATOM 0 H ALA A 42 -31.448 -4.521 -6.686 1.00 0.00 H new ATOM 0 HA ALA A 42 -30.721 -6.996 -5.685 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -32.178 -7.886 -7.473 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -32.902 -6.470 -6.675 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -32.148 -6.299 -8.278 1.00 0.00 H new TER 683 ALA A 42