USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 424 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 36 CYS SG : rot -79:sc= -1.32 USER MOD Set 1.2: A 41 ASN : amide:sc= -1.67 K(o=-3,f=-4) USER MOD Set 2.1: A 18 ASN : amide:sc= 0.00444 X(o=-0.041,f=0.39) USER MOD Set 2.2: A 24 THR OG1 : rot 130:sc= -0.045 USER MOD Set 3.1: A 7 CYS SG : rot 167:sc= 0.402 USER MOD Set 3.2: A 12 ASN : amide:sc= -2.2 K(o=-2.2,f=-1.7) USER MOD Set 3.3: A 14 CYS SG : rot -39:sc= -1.35! USER MOD Set 3.4: A 28 CYS SG : rot -164:sc= -0.551 USER MOD Set 3.5: A 43 CYS SG : rot -136:sc= 0.383 USER MOD Set 3.6: A 54 CYS SG : rot 171:sc= 1.1 USER MOD Set 4.1: A 8 THR OG1 : rot -30:sc= 1.19 USER MOD Set 4.2: A 10 SER OG : rot 180:sc= 0 USER MOD Set 5.1: A 6 LYS NZ :NH3+ 153:sc= -0.418 (180deg=-1.11) USER MOD Set 5.2: A 40 ASN : amide:sc= -1.53 K(o=-1.9,f=-2.5!) USER MOD Single : A 1 ALA N :NH3+ -125:sc= 0.124 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= -0.0138 (180deg=-0.0304) USER MOD Single : A 11 LYS NZ :NH3+ -120:sc= -0.0706 (180deg=-0.497) USER MOD Single : A 15 LYS NZ :NH3+ 174:sc=-0.00453 (180deg=-0.075) USER MOD Single : A 16 TYR OH : rot 30:sc= -1.14 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= 0.575 (180deg=0.563) USER MOD Single : A 33 ASN : amide:sc= -0.198 K(o=-0.2,f=-1.2!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.445 USER MOD Single : A 47 THR OG1 : rot -68:sc= -1.12 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.23) USER MOD Single : A 50 ASN : amide:sc= -0.209 X(o=-0.21,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.451 1.325 0.724 1.00 0.00 N ATOM 2 CA ALA A 1 -15.410 2.116 0.081 1.00 0.00 C ATOM 3 C ALA A 1 -14.173 1.271 -0.201 1.00 0.00 C ATOM 4 O ALA A 1 -14.145 0.076 0.093 1.00 0.00 O ATOM 5 CB ALA A 1 -15.048 3.314 0.947 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.330 1.394 0.172 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.151 0.331 0.774 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.616 1.685 1.686 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.797 2.474 -0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -14.269 3.897 0.455 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.930 3.937 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.685 2.967 1.915 1.00 0.00 H new ATOM 11 N LYS A 2 -13.151 1.899 -0.773 1.00 0.00 N ATOM 12 CA LYS A 2 -11.910 1.205 -1.095 1.00 0.00 C ATOM 13 C LYS A 2 -10.868 2.177 -1.640 1.00 0.00 C ATOM 14 O LYS A 2 -11.212 3.207 -2.221 1.00 0.00 O ATOM 15 CB LYS A 2 -12.171 0.095 -2.115 1.00 0.00 C ATOM 16 CG LYS A 2 -11.816 -1.292 -1.610 1.00 0.00 C ATOM 17 CD LYS A 2 -11.667 -2.282 -2.754 1.00 0.00 C ATOM 18 CE LYS A 2 -12.940 -3.086 -2.965 1.00 0.00 C ATOM 19 NZ LYS A 2 -13.860 -2.426 -3.932 1.00 0.00 N ATOM 0 H LYS A 2 -13.158 2.888 -1.023 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.523 0.762 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.224 0.112 -2.396 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.597 0.301 -3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.886 -1.247 -1.044 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.590 -1.640 -0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.418 -1.746 -3.670 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.838 -2.959 -2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.685 -4.081 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.449 -3.216 -2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.716 -3.006 -4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.124 -1.486 -3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.383 -2.325 -4.851 1.00 0.00 H new ATOM 33 N TYR A 3 -9.597 1.842 -1.451 1.00 0.00 N ATOM 34 CA TYR A 3 -8.506 2.686 -1.924 1.00 0.00 C ATOM 35 C TYR A 3 -7.490 1.870 -2.718 1.00 0.00 C ATOM 36 O TYR A 3 -7.195 0.724 -2.379 1.00 0.00 O ATOM 37 CB TYR A 3 -7.816 3.373 -0.744 1.00 0.00 C ATOM 38 CG TYR A 3 -8.767 4.122 0.161 1.00 0.00 C ATOM 39 CD1 TYR A 3 -9.783 4.910 -0.366 1.00 0.00 C ATOM 40 CD2 TYR A 3 -8.650 4.041 1.544 1.00 0.00 C ATOM 41 CE1 TYR A 3 -10.653 5.598 0.458 1.00 0.00 C ATOM 42 CE2 TYR A 3 -9.517 4.725 2.374 1.00 0.00 C ATOM 43 CZ TYR A 3 -10.516 5.501 1.827 1.00 0.00 C ATOM 44 OH TYR A 3 -11.382 6.183 2.651 1.00 0.00 O ATOM 0 H TYR A 3 -9.296 0.992 -0.974 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.928 3.446 -2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.285 2.623 -0.158 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.068 4.068 -1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.895 4.986 -1.438 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.869 3.434 1.976 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.436 6.208 0.032 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.412 4.652 3.446 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.150 6.007 3.587 1.00 0.00 H new ATOM 54 N THR A 4 -6.957 2.471 -3.777 1.00 0.00 N ATOM 55 CA THR A 4 -5.975 1.801 -4.621 1.00 0.00 C ATOM 56 C THR A 4 -4.726 2.659 -4.798 1.00 0.00 C ATOM 57 O THR A 4 -4.769 3.877 -4.627 1.00 0.00 O ATOM 58 CB THR A 4 -6.557 1.470 -6.008 1.00 0.00 C ATOM 59 OG1 THR A 4 -7.895 0.978 -5.872 1.00 0.00 O ATOM 60 CG2 THR A 4 -5.700 0.435 -6.721 1.00 0.00 C ATOM 0 H THR A 4 -7.189 3.420 -4.071 1.00 0.00 H new ATOM 0 HA THR A 4 -5.707 0.872 -4.117 1.00 0.00 H new ATOM 0 HB THR A 4 -6.565 2.383 -6.603 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.259 0.771 -6.758 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.131 0.217 -7.698 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.690 0.824 -6.848 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.665 -0.479 -6.128 1.00 0.00 H new ATOM 68 N GLY A 5 -3.616 2.016 -5.143 1.00 0.00 N ATOM 69 CA GLY A 5 -2.371 2.736 -5.338 1.00 0.00 C ATOM 70 C GLY A 5 -1.226 1.821 -5.721 1.00 0.00 C ATOM 71 O GLY A 5 -1.419 0.836 -6.433 1.00 0.00 O ATOM 0 H GLY A 5 -3.556 1.009 -5.291 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.507 3.487 -6.116 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.116 3.269 -4.422 1.00 0.00 H new ATOM 75 N LYS A 6 -0.026 2.146 -5.249 1.00 0.00 N ATOM 76 CA LYS A 6 1.157 1.347 -5.546 1.00 0.00 C ATOM 77 C LYS A 6 2.120 1.343 -4.364 1.00 0.00 C ATOM 78 O LYS A 6 1.818 1.889 -3.302 1.00 0.00 O ATOM 79 CB LYS A 6 1.863 1.888 -6.792 1.00 0.00 C ATOM 80 CG LYS A 6 0.942 2.645 -7.733 1.00 0.00 C ATOM 81 CD LYS A 6 1.632 2.968 -9.048 1.00 0.00 C ATOM 82 CE LYS A 6 1.661 1.761 -9.973 1.00 0.00 C ATOM 83 NZ LYS A 6 2.335 2.070 -11.265 1.00 0.00 N ATOM 0 H LYS A 6 0.152 2.958 -4.659 1.00 0.00 H new ATOM 0 HA LYS A 6 0.836 0.322 -5.734 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.674 2.547 -6.482 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.317 1.057 -7.332 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.049 2.051 -7.926 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.613 3.569 -7.257 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.114 3.792 -9.539 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.651 3.303 -8.853 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.179 0.938 -9.481 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.642 1.426 -10.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.742 1.199 -11.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.642 2.463 -11.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.092 2.764 -11.104 1.00 0.00 H new ATOM 97 N CYS A 7 3.280 0.726 -4.556 1.00 0.00 N ATOM 98 CA CYS A 7 4.290 0.650 -3.504 1.00 0.00 C ATOM 99 C CYS A 7 5.694 0.734 -4.093 1.00 0.00 C ATOM 100 O CYS A 7 5.892 0.525 -5.290 1.00 0.00 O ATOM 101 CB CYS A 7 4.132 -0.647 -2.709 1.00 0.00 C ATOM 102 SG CYS A 7 2.717 -0.657 -1.586 1.00 0.00 S ATOM 0 H CYS A 7 3.546 0.271 -5.429 1.00 0.00 H new ATOM 0 HA CYS A 7 4.146 1.497 -2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.034 -1.479 -3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.041 -0.820 -2.133 1.00 0.00 H new ATOM 0 HG CYS A 7 2.503 -1.869 -1.168 1.00 0.00 H new ATOM 108 N THR A 8 6.669 1.042 -3.242 1.00 0.00 N ATOM 109 CA THR A 8 8.055 1.156 -3.677 1.00 0.00 C ATOM 110 C THR A 8 8.912 0.044 -3.083 1.00 0.00 C ATOM 111 O THR A 8 8.816 -0.258 -1.893 1.00 0.00 O ATOM 112 CB THR A 8 8.657 2.519 -3.285 1.00 0.00 C ATOM 113 OG1 THR A 8 8.947 2.540 -1.883 1.00 0.00 O ATOM 114 CG2 THR A 8 7.700 3.651 -3.627 1.00 0.00 C ATOM 0 H THR A 8 6.523 1.217 -2.248 1.00 0.00 H new ATOM 0 HA THR A 8 8.053 1.067 -4.763 1.00 0.00 H new ATOM 0 HB THR A 8 9.579 2.661 -3.849 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.316 1.959 -1.410 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.146 4.604 -3.341 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.503 3.650 -4.699 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.764 3.512 -3.086 1.00 0.00 H new ATOM 122 N LYS A 9 9.751 -0.561 -3.917 1.00 0.00 N ATOM 123 CA LYS A 9 10.627 -1.638 -3.473 1.00 0.00 C ATOM 124 C LYS A 9 11.540 -1.168 -2.346 1.00 0.00 C ATOM 125 O LYS A 9 11.927 -1.953 -1.480 1.00 0.00 O ATOM 126 CB LYS A 9 11.467 -2.154 -4.643 1.00 0.00 C ATOM 127 CG LYS A 9 12.189 -1.056 -5.405 1.00 0.00 C ATOM 128 CD LYS A 9 13.525 -1.537 -5.945 1.00 0.00 C ATOM 129 CE LYS A 9 13.386 -2.103 -7.350 1.00 0.00 C ATOM 130 NZ LYS A 9 12.898 -3.509 -7.337 1.00 0.00 N ATOM 0 H LYS A 9 9.843 -0.323 -4.905 1.00 0.00 H new ATOM 0 HA LYS A 9 10.003 -2.448 -3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.201 -2.866 -4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 9 10.820 -2.698 -5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.564 -0.713 -6.230 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.348 -0.200 -4.749 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.235 -0.710 -5.953 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.933 -2.300 -5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.696 -1.485 -7.924 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.350 -2.058 -7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.882 -3.880 -8.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.533 -4.092 -6.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.938 -3.540 -6.939 1.00 0.00 H new ATOM 144 N SER A 10 11.879 0.117 -2.362 1.00 0.00 N ATOM 145 CA SER A 10 12.749 0.691 -1.342 1.00 0.00 C ATOM 146 C SER A 10 11.964 0.999 -0.070 1.00 0.00 C ATOM 147 O SER A 10 12.528 1.053 1.024 1.00 0.00 O ATOM 148 CB SER A 10 13.413 1.966 -1.867 1.00 0.00 C ATOM 149 OG SER A 10 12.444 2.944 -2.202 1.00 0.00 O ATOM 0 H SER A 10 11.564 0.780 -3.070 1.00 0.00 H new ATOM 0 HA SER A 10 13.521 -0.040 -1.104 1.00 0.00 H new ATOM 0 HB2 SER A 10 14.091 2.364 -1.112 1.00 0.00 H new ATOM 0 HB3 SER A 10 14.016 1.731 -2.744 1.00 0.00 H new ATOM 0 HG SER A 10 12.893 3.750 -2.533 1.00 0.00 H new ATOM 155 N LYS A 11 10.660 1.200 -0.221 1.00 0.00 N ATOM 156 CA LYS A 11 9.796 1.501 0.914 1.00 0.00 C ATOM 157 C LYS A 11 8.474 0.746 0.808 1.00 0.00 C ATOM 158 O LYS A 11 7.622 1.081 -0.015 1.00 0.00 O ATOM 159 CB LYS A 11 9.529 3.006 0.994 1.00 0.00 C ATOM 160 CG LYS A 11 9.463 3.538 2.415 1.00 0.00 C ATOM 161 CD LYS A 11 10.842 3.611 3.048 1.00 0.00 C ATOM 162 CE LYS A 11 11.530 4.930 2.735 1.00 0.00 C ATOM 163 NZ LYS A 11 10.821 6.086 3.349 1.00 0.00 N ATOM 0 H LYS A 11 10.178 1.160 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 11 10.307 1.179 1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.314 3.535 0.453 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.589 3.227 0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.010 4.529 2.413 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.820 2.895 3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.754 3.493 4.128 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.454 2.785 2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.557 4.899 3.099 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.579 5.066 1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.515 6.742 2.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.990 5.745 3.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.463 6.580 4.002 1.00 0.00 H new ATOM 177 N ASN A 12 8.310 -0.273 1.644 1.00 0.00 N ATOM 178 CA ASN A 12 7.092 -1.075 1.644 1.00 0.00 C ATOM 179 C ASN A 12 5.975 -0.367 2.404 1.00 0.00 C ATOM 180 O ASN A 12 5.643 -0.740 3.528 1.00 0.00 O ATOM 181 CB ASN A 12 7.360 -2.446 2.268 1.00 0.00 C ATOM 182 CG ASN A 12 6.093 -3.267 2.423 1.00 0.00 C ATOM 183 OD1 ASN A 12 5.490 -3.691 1.438 1.00 0.00 O ATOM 184 ND2 ASN A 12 5.687 -3.495 3.666 1.00 0.00 N ATOM 0 H ASN A 12 9.006 -0.564 2.331 1.00 0.00 H new ATOM 0 HA ASN A 12 6.775 -1.210 0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.070 -2.992 1.648 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.826 -2.313 3.244 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.843 -4.042 3.835 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.219 -3.123 4.453 1.00 0.00 H new ATOM 191 N GLU A 13 5.400 0.657 1.781 1.00 0.00 N ATOM 192 CA GLU A 13 4.320 1.417 2.399 1.00 0.00 C ATOM 193 C GLU A 13 3.205 1.694 1.394 1.00 0.00 C ATOM 194 O GLU A 13 3.464 2.080 0.255 1.00 0.00 O ATOM 195 CB GLU A 13 4.852 2.737 2.962 1.00 0.00 C ATOM 196 CG GLU A 13 5.169 3.771 1.895 1.00 0.00 C ATOM 197 CD GLU A 13 6.269 4.725 2.316 1.00 0.00 C ATOM 198 OE1 GLU A 13 6.579 4.777 3.525 1.00 0.00 O ATOM 199 OE2 GLU A 13 6.819 5.422 1.437 1.00 0.00 O ATOM 0 H GLU A 13 5.664 0.979 0.850 1.00 0.00 H new ATOM 0 HA GLU A 13 3.911 0.820 3.215 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.115 3.152 3.650 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.753 2.538 3.542 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.466 3.262 0.978 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.268 4.340 1.666 1.00 0.00 H new ATOM 206 N CYS A 14 1.965 1.492 1.826 1.00 0.00 N ATOM 207 CA CYS A 14 0.809 1.718 0.965 1.00 0.00 C ATOM 208 C CYS A 14 0.602 3.207 0.713 1.00 0.00 C ATOM 209 O CYS A 14 0.113 3.933 1.581 1.00 0.00 O ATOM 210 CB CYS A 14 -0.447 1.114 1.594 1.00 0.00 C ATOM 211 SG CYS A 14 -1.155 -0.261 0.656 1.00 0.00 S ATOM 0 H CYS A 14 1.734 1.172 2.767 1.00 0.00 H new ATOM 0 HA CYS A 14 0.998 1.230 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.206 0.768 2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.200 1.895 1.697 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.081 -0.002 -0.616 1.00 0.00 H new ATOM 217 N LYS A 15 0.977 3.659 -0.478 1.00 0.00 N ATOM 218 CA LYS A 15 0.834 5.063 -0.845 1.00 0.00 C ATOM 219 C LYS A 15 -0.465 5.295 -1.611 1.00 0.00 C ATOM 220 O LYS A 15 -0.455 5.825 -2.722 1.00 0.00 O ATOM 221 CB LYS A 15 2.025 5.515 -1.692 1.00 0.00 C ATOM 222 CG LYS A 15 2.196 4.720 -2.974 1.00 0.00 C ATOM 223 CD LYS A 15 2.638 5.607 -4.126 1.00 0.00 C ATOM 224 CE LYS A 15 2.400 4.936 -5.471 1.00 0.00 C ATOM 225 NZ LYS A 15 1.781 5.866 -6.454 1.00 0.00 N ATOM 0 H LYS A 15 1.383 3.073 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 15 0.805 5.651 0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.903 6.569 -1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.935 5.431 -1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.932 3.931 -2.818 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.255 4.233 -3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.095 6.551 -4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.697 5.844 -4.019 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.347 4.568 -5.866 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.754 4.069 -5.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.729 5.404 -7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.823 6.118 -6.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.359 6.728 -6.528 1.00 0.00 H new ATOM 239 N TYR A 16 -1.580 4.895 -1.010 1.00 0.00 N ATOM 240 CA TYR A 16 -2.887 5.059 -1.636 1.00 0.00 C ATOM 241 C TYR A 16 -3.395 6.487 -1.472 1.00 0.00 C ATOM 242 O TYR A 16 -2.727 7.332 -0.875 1.00 0.00 O ATOM 243 CB TYR A 16 -3.891 4.075 -1.033 1.00 0.00 C ATOM 244 CG TYR A 16 -4.309 4.425 0.378 1.00 0.00 C ATOM 245 CD1 TYR A 16 -3.565 3.995 1.469 1.00 0.00 C ATOM 246 CD2 TYR A 16 -5.447 5.186 0.617 1.00 0.00 C ATOM 247 CE1 TYR A 16 -3.944 4.312 2.760 1.00 0.00 C ATOM 248 CE2 TYR A 16 -5.832 5.509 1.904 1.00 0.00 C ATOM 249 CZ TYR A 16 -5.077 5.069 2.972 1.00 0.00 C ATOM 250 OH TYR A 16 -5.457 5.388 4.255 1.00 0.00 O ATOM 0 H TYR A 16 -1.605 4.455 -0.090 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.780 4.852 -2.701 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.777 4.039 -1.667 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.455 3.076 -1.037 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.676 3.404 1.306 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.040 5.531 -0.217 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.356 3.969 3.598 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.718 6.102 2.073 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.663 5.448 4.826 1.00 0.00 H new ATOM 260 N LYS A 17 -4.583 6.750 -2.005 1.00 0.00 N ATOM 261 CA LYS A 17 -5.185 8.076 -1.917 1.00 0.00 C ATOM 262 C LYS A 17 -6.546 8.011 -1.231 1.00 0.00 C ATOM 263 O LYS A 17 -7.335 7.101 -1.483 1.00 0.00 O ATOM 264 CB LYS A 17 -5.335 8.685 -3.313 1.00 0.00 C ATOM 265 CG LYS A 17 -6.250 7.889 -4.229 1.00 0.00 C ATOM 266 CD LYS A 17 -5.586 7.598 -5.564 1.00 0.00 C ATOM 267 CE LYS A 17 -5.678 8.789 -6.505 1.00 0.00 C ATOM 268 NZ LYS A 17 -4.496 8.874 -7.408 1.00 0.00 N ATOM 0 H LYS A 17 -5.149 6.063 -2.503 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.526 8.707 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.723 9.699 -3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.350 8.762 -3.774 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.524 6.951 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.173 8.444 -4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.539 7.341 -5.402 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.059 6.731 -6.025 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.587 8.711 -7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.757 9.707 -5.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.596 9.698 -8.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.631 8.974 -6.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.435 8.009 -7.982 1.00 0.00 H new ATOM 282 N ASN A 18 -6.814 8.982 -0.364 1.00 0.00 N ATOM 283 CA ASN A 18 -8.080 9.035 0.357 1.00 0.00 C ATOM 284 C ASN A 18 -8.772 10.378 0.144 1.00 0.00 C ATOM 285 O ASN A 18 -8.196 11.300 -0.433 1.00 0.00 O ATOM 286 CB ASN A 18 -7.850 8.799 1.851 1.00 0.00 C ATOM 287 CG ASN A 18 -7.528 10.080 2.595 1.00 0.00 C ATOM 288 OD1 ASN A 18 -8.288 10.516 3.460 1.00 0.00 O ATOM 289 ND2 ASN A 18 -6.396 10.689 2.263 1.00 0.00 N ATOM 0 H ASN A 18 -6.171 9.743 -0.144 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.725 8.248 -0.034 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.740 8.343 2.285 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.032 8.090 1.983 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.126 11.554 2.731 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.796 10.292 1.540 1.00 0.00 H new ATOM 296 N ASP A 19 -10.010 10.480 0.614 1.00 0.00 N ATOM 297 CA ASP A 19 -10.780 11.711 0.475 1.00 0.00 C ATOM 298 C ASP A 19 -11.218 11.921 -0.971 1.00 0.00 C ATOM 299 O ASP A 19 -12.401 11.821 -1.293 1.00 0.00 O ATOM 300 CB ASP A 19 -9.958 12.909 0.952 1.00 0.00 C ATOM 301 CG ASP A 19 -10.826 14.089 1.343 1.00 0.00 C ATOM 302 OD1 ASP A 19 -11.307 14.798 0.434 1.00 0.00 O ATOM 303 OD2 ASP A 19 -11.023 14.304 2.557 1.00 0.00 O ATOM 0 H ASP A 19 -10.502 9.726 1.094 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.672 11.623 1.095 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.349 12.611 1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.272 13.213 0.161 1.00 0.00 H new ATOM 308 N ALA A 20 -10.253 12.212 -1.838 1.00 0.00 N ATOM 309 CA ALA A 20 -10.538 12.434 -3.250 1.00 0.00 C ATOM 310 C ALA A 20 -9.258 12.710 -4.031 1.00 0.00 C ATOM 311 O ALA A 20 -9.231 13.565 -4.915 1.00 0.00 O ATOM 312 CB ALA A 20 -11.519 13.585 -3.416 1.00 0.00 C ATOM 0 H ALA A 20 -9.268 12.299 -1.587 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.989 11.527 -3.652 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.723 13.740 -4.476 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.449 13.348 -2.899 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.089 14.493 -2.993 1.00 0.00 H new ATOM 318 N GLY A 21 -8.198 11.981 -3.699 1.00 0.00 N ATOM 319 CA GLY A 21 -6.929 12.162 -4.378 1.00 0.00 C ATOM 320 C GLY A 21 -5.830 12.625 -3.441 1.00 0.00 C ATOM 321 O GLY A 21 -4.753 13.024 -3.884 1.00 0.00 O ATOM 0 H GLY A 21 -8.195 11.267 -2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.633 11.222 -4.844 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.050 12.891 -5.179 1.00 0.00 H new ATOM 325 N LYS A 22 -6.103 12.574 -2.142 1.00 0.00 N ATOM 326 CA LYS A 22 -5.130 12.991 -1.138 1.00 0.00 C ATOM 327 C LYS A 22 -4.177 11.850 -0.797 1.00 0.00 C ATOM 328 O LYS A 22 -4.604 10.782 -0.360 1.00 0.00 O ATOM 329 CB LYS A 22 -5.846 13.468 0.127 1.00 0.00 C ATOM 330 CG LYS A 22 -6.496 14.834 -0.019 1.00 0.00 C ATOM 331 CD LYS A 22 -5.916 15.835 0.966 1.00 0.00 C ATOM 332 CE LYS A 22 -4.597 16.406 0.468 1.00 0.00 C ATOM 333 NZ LYS A 22 -3.742 16.886 1.589 1.00 0.00 N ATOM 0 H LYS A 22 -6.990 12.248 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.548 13.815 -1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.609 12.739 0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.130 13.502 0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.354 15.199 -1.036 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.571 14.746 0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.628 16.645 1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.763 15.351 1.931 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.061 15.643 -0.097 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.794 17.230 -0.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.853 17.268 1.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.243 17.632 2.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.533 16.094 2.230 1.00 0.00 H new ATOM 347 N ASP A 23 -2.885 12.086 -0.999 1.00 0.00 N ATOM 348 CA ASP A 23 -1.870 11.079 -0.710 1.00 0.00 C ATOM 349 C ASP A 23 -2.032 10.535 0.706 1.00 0.00 C ATOM 350 O ASP A 23 -2.374 11.272 1.631 1.00 0.00 O ATOM 351 CB ASP A 23 -0.470 11.669 -0.886 1.00 0.00 C ATOM 352 CG ASP A 23 -0.091 11.836 -2.345 1.00 0.00 C ATOM 353 OD1 ASP A 23 -0.966 12.233 -3.142 1.00 0.00 O ATOM 354 OD2 ASP A 23 1.079 11.569 -2.688 1.00 0.00 O ATOM 0 H ASP A 23 -2.516 12.965 -1.361 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.000 10.256 -1.413 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.422 12.637 -0.388 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.258 11.022 -0.396 1.00 0.00 H new ATOM 359 N THR A 24 -1.786 9.238 0.868 1.00 0.00 N ATOM 360 CA THR A 24 -1.906 8.595 2.171 1.00 0.00 C ATOM 361 C THR A 24 -0.890 7.469 2.324 1.00 0.00 C ATOM 362 O THR A 24 -0.742 6.627 1.438 1.00 0.00 O ATOM 363 CB THR A 24 -3.321 8.027 2.388 1.00 0.00 C ATOM 364 OG1 THR A 24 -4.300 8.950 1.898 1.00 0.00 O ATOM 365 CG2 THR A 24 -3.572 7.747 3.862 1.00 0.00 C ATOM 0 H THR A 24 -1.503 8.613 0.113 1.00 0.00 H new ATOM 0 HA THR A 24 -1.711 9.361 2.921 1.00 0.00 H new ATOM 0 HB THR A 24 -3.400 7.089 1.838 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.929 8.479 1.312 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.578 7.347 3.990 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.844 7.021 4.224 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.475 8.672 4.430 1.00 0.00 H new ATOM 373 N PHE A 25 -0.190 7.459 3.454 1.00 0.00 N ATOM 374 CA PHE A 25 0.814 6.436 3.723 1.00 0.00 C ATOM 375 C PHE A 25 0.652 5.873 5.132 1.00 0.00 C ATOM 376 O PHE A 25 0.242 6.583 6.051 1.00 0.00 O ATOM 377 CB PHE A 25 2.219 7.013 3.550 1.00 0.00 C ATOM 378 CG PHE A 25 2.383 7.831 2.300 1.00 0.00 C ATOM 379 CD1 PHE A 25 2.014 9.167 2.278 1.00 0.00 C ATOM 380 CD2 PHE A 25 2.903 7.265 1.148 1.00 0.00 C ATOM 381 CE1 PHE A 25 2.162 9.923 1.131 1.00 0.00 C ATOM 382 CE2 PHE A 25 3.054 8.016 -0.002 1.00 0.00 C ATOM 383 CZ PHE A 25 2.682 9.346 -0.011 1.00 0.00 C ATOM 0 H PHE A 25 -0.300 8.148 4.198 1.00 0.00 H new ATOM 0 HA PHE A 25 0.672 5.625 3.008 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.457 7.633 4.414 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.940 6.195 3.536 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.606 9.622 3.168 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.194 6.225 1.148 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.872 10.963 1.127 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.463 7.563 -0.893 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.798 9.934 -0.910 1.00 0.00 H new ATOM 393 N ILE A 26 0.976 4.595 5.293 1.00 0.00 N ATOM 394 CA ILE A 26 0.869 3.937 6.589 1.00 0.00 C ATOM 395 C ILE A 26 1.547 2.572 6.571 1.00 0.00 C ATOM 396 O ILE A 26 1.064 1.617 7.179 1.00 0.00 O ATOM 397 CB ILE A 26 -0.602 3.761 7.010 1.00 0.00 C ATOM 398 CG1 ILE A 26 -0.689 3.348 8.481 1.00 0.00 C ATOM 399 CG2 ILE A 26 -1.287 2.731 6.124 1.00 0.00 C ATOM 400 CD1 ILE A 26 -1.935 3.847 9.177 1.00 0.00 C ATOM 0 H ILE A 26 1.315 3.994 4.542 1.00 0.00 H new ATOM 0 HA ILE A 26 1.372 4.580 7.312 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.115 4.715 6.889 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.657 2.260 8.547 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.187 3.725 9.008 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.326 2.618 6.434 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.252 3.063 5.086 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.774 1.773 6.216 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.929 3.516 10.216 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.959 4.936 9.143 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.817 3.449 8.675 1.00 0.00 H new ATOM 412 N LYS A 27 2.673 2.487 5.870 1.00 0.00 N ATOM 413 CA LYS A 27 3.423 1.239 5.774 1.00 0.00 C ATOM 414 C LYS A 27 2.536 0.109 5.261 1.00 0.00 C ATOM 415 O LYS A 27 1.343 0.304 5.020 1.00 0.00 O ATOM 416 CB LYS A 27 4.006 0.864 7.139 1.00 0.00 C ATOM 417 CG LYS A 27 5.520 0.974 7.204 1.00 0.00 C ATOM 418 CD LYS A 27 6.079 0.251 8.418 1.00 0.00 C ATOM 419 CE LYS A 27 7.555 -0.073 8.242 1.00 0.00 C ATOM 420 NZ LYS A 27 8.248 -0.228 9.552 1.00 0.00 N ATOM 0 H LYS A 27 3.087 3.267 5.360 1.00 0.00 H new ATOM 0 HA LYS A 27 4.238 1.388 5.066 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.570 1.510 7.901 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.713 -0.158 7.382 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.956 0.555 6.297 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.808 2.025 7.240 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.944 0.870 9.305 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.520 -0.670 8.584 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.659 -0.992 7.665 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.035 0.720 7.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.251 -0.448 9.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.171 0.657 10.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.806 -1.001 10.089 1.00 0.00 H new ATOM 434 N CYS A 28 3.123 -1.070 5.097 1.00 0.00 N ATOM 435 CA CYS A 28 2.385 -2.231 4.612 1.00 0.00 C ATOM 436 C CYS A 28 2.618 -3.438 5.516 1.00 0.00 C ATOM 437 O CYS A 28 3.686 -3.609 6.102 1.00 0.00 O ATOM 438 CB CYS A 28 2.801 -2.564 3.179 1.00 0.00 C ATOM 439 SG CYS A 28 1.501 -2.294 1.952 1.00 0.00 S ATOM 0 H CYS A 28 4.108 -1.248 5.293 1.00 0.00 H new ATOM 0 HA CYS A 28 1.323 -1.988 4.626 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.668 -1.959 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.115 -3.607 3.136 1.00 0.00 H new ATOM 0 HG CYS A 28 1.816 -2.900 0.846 1.00 0.00 H new ATOM 445 N PRO A 29 1.594 -4.296 5.632 1.00 0.00 N ATOM 446 CA PRO A 29 1.662 -5.502 6.462 1.00 0.00 C ATOM 447 C PRO A 29 2.604 -6.553 5.884 1.00 0.00 C ATOM 448 O PRO A 29 2.164 -7.590 5.387 1.00 0.00 O ATOM 449 CB PRO A 29 0.220 -6.018 6.459 1.00 0.00 C ATOM 450 CG PRO A 29 -0.369 -5.487 5.197 1.00 0.00 C ATOM 451 CD PRO A 29 0.291 -4.157 4.960 1.00 0.00 C ATOM 0 HA PRO A 29 2.051 -5.288 7.458 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.189 -7.107 6.483 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.329 -5.664 7.332 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.187 -6.167 4.365 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.450 -5.376 5.287 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.408 -3.951 3.896 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.293 -3.338 5.381 1.00 0.00 H new ATOM 459 N LYS A 30 3.903 -6.278 5.952 1.00 0.00 N ATOM 460 CA LYS A 30 4.908 -7.200 5.437 1.00 0.00 C ATOM 461 C LYS A 30 6.118 -7.258 6.363 1.00 0.00 C ATOM 462 O LYS A 30 7.217 -6.841 5.994 1.00 0.00 O ATOM 463 CB LYS A 30 5.347 -6.774 4.033 1.00 0.00 C ATOM 464 CG LYS A 30 4.188 -6.481 3.097 1.00 0.00 C ATOM 465 CD LYS A 30 3.394 -7.737 2.781 1.00 0.00 C ATOM 466 CE LYS A 30 1.930 -7.419 2.515 1.00 0.00 C ATOM 467 NZ LYS A 30 1.029 -8.501 3.000 1.00 0.00 N ATOM 0 H LYS A 30 4.284 -5.424 6.359 1.00 0.00 H new ATOM 0 HA LYS A 30 4.463 -8.194 5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.974 -5.886 4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.963 -7.562 3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.531 -5.739 3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.567 -6.047 2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.824 -8.231 1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.470 -8.436 3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.667 -6.481 3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.779 -7.273 1.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.047 -8.278 2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.306 -9.404 2.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.104 -8.578 4.034 1.00 0.00 H new ATOM 481 N PHE A 31 5.911 -7.777 7.569 1.00 0.00 N ATOM 482 CA PHE A 31 6.984 -7.890 8.549 1.00 0.00 C ATOM 483 C PHE A 31 7.868 -9.099 8.250 1.00 0.00 C ATOM 484 O PHE A 31 7.653 -10.186 8.787 1.00 0.00 O ATOM 485 CB PHE A 31 6.406 -8.004 9.960 1.00 0.00 C ATOM 486 CG PHE A 31 6.075 -6.676 10.580 1.00 0.00 C ATOM 487 CD1 PHE A 31 4.899 -6.019 10.254 1.00 0.00 C ATOM 488 CD2 PHE A 31 6.938 -6.086 11.489 1.00 0.00 C ATOM 489 CE1 PHE A 31 4.592 -4.797 10.823 1.00 0.00 C ATOM 490 CE2 PHE A 31 6.636 -4.865 12.061 1.00 0.00 C ATOM 491 CZ PHE A 31 5.461 -4.220 11.728 1.00 0.00 C ATOM 0 H PHE A 31 5.008 -8.126 7.891 1.00 0.00 H new ATOM 0 HA PHE A 31 7.595 -6.990 8.487 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.504 -8.616 9.927 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.121 -8.525 10.596 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.215 -6.466 9.548 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.858 -6.586 11.754 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.673 -4.294 10.560 1.00 0.00 H new ATOM 0 HE2 PHE A 31 7.318 -4.416 12.768 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.222 -3.266 12.175 1.00 0.00 H new ATOM 501 N ASP A 32 8.861 -8.901 7.390 1.00 0.00 N ATOM 502 CA ASP A 32 9.777 -9.972 7.019 1.00 0.00 C ATOM 503 C ASP A 32 9.010 -11.213 6.573 1.00 0.00 C ATOM 504 O ASP A 32 8.754 -12.116 7.367 1.00 0.00 O ATOM 505 CB ASP A 32 10.691 -10.319 8.195 1.00 0.00 C ATOM 506 CG ASP A 32 11.114 -9.094 8.981 1.00 0.00 C ATOM 507 OD1 ASP A 32 10.336 -8.648 9.850 1.00 0.00 O ATOM 508 OD2 ASP A 32 12.225 -8.581 8.728 1.00 0.00 O ATOM 0 H ASP A 32 9.052 -8.007 6.937 1.00 0.00 H new ATOM 0 HA ASP A 32 10.386 -9.623 6.185 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.176 -11.013 8.859 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.578 -10.832 7.823 1.00 0.00 H new ATOM 513 N ASN A 33 8.645 -11.249 5.295 1.00 0.00 N ATOM 514 CA ASN A 33 7.905 -12.377 4.743 1.00 0.00 C ATOM 515 C ASN A 33 7.617 -12.166 3.259 1.00 0.00 C ATOM 516 O ASN A 33 7.611 -13.114 2.475 1.00 0.00 O ATOM 517 CB ASN A 33 6.594 -12.577 5.505 1.00 0.00 C ATOM 518 CG ASN A 33 6.308 -14.039 5.791 1.00 0.00 C ATOM 519 OD1 ASN A 33 7.224 -14.830 6.011 1.00 0.00 O ATOM 520 ND2 ASN A 33 5.031 -14.403 5.791 1.00 0.00 N ATOM 0 H ASN A 33 8.850 -10.510 4.623 1.00 0.00 H new ATOM 0 HA ASN A 33 8.520 -13.270 4.852 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.636 -12.027 6.445 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.772 -12.156 4.926 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.777 -15.373 5.979 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.304 -13.713 5.603 1.00 0.00 H new ATOM 527 N LYS A 34 7.379 -10.915 2.882 1.00 0.00 N ATOM 528 CA LYS A 34 7.092 -10.575 1.493 1.00 0.00 C ATOM 529 C LYS A 34 6.973 -9.065 1.315 1.00 0.00 C ATOM 530 O LYS A 34 5.892 -8.546 1.036 1.00 0.00 O ATOM 531 CB LYS A 34 5.800 -11.257 1.036 1.00 0.00 C ATOM 532 CG LYS A 34 5.466 -11.012 -0.425 1.00 0.00 C ATOM 533 CD LYS A 34 5.461 -12.306 -1.221 1.00 0.00 C ATOM 534 CE LYS A 34 5.221 -12.049 -2.700 1.00 0.00 C ATOM 535 NZ LYS A 34 6.343 -12.554 -3.540 1.00 0.00 N ATOM 0 H LYS A 34 7.379 -10.119 3.519 1.00 0.00 H new ATOM 0 HA LYS A 34 7.920 -10.931 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.886 -12.330 1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.974 -10.903 1.653 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.489 -10.534 -0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.193 -10.322 -0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.414 -12.819 -1.090 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.686 -12.969 -0.835 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.293 -12.531 -3.006 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.095 -10.979 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.141 -12.360 -4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.225 -12.076 -3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.447 -13.579 -3.400 1.00 0.00 H new ATOM 549 N LYS A 35 8.089 -8.365 1.477 1.00 0.00 N ATOM 550 CA LYS A 35 8.112 -6.914 1.331 1.00 0.00 C ATOM 551 C LYS A 35 8.127 -6.515 -0.140 1.00 0.00 C ATOM 552 O LYS A 35 8.381 -7.344 -1.015 1.00 0.00 O ATOM 553 CB LYS A 35 9.334 -6.329 2.042 1.00 0.00 C ATOM 554 CG LYS A 35 9.218 -6.336 3.557 1.00 0.00 C ATOM 555 CD LYS A 35 10.370 -5.590 4.208 1.00 0.00 C ATOM 556 CE LYS A 35 10.944 -6.368 5.383 1.00 0.00 C ATOM 557 NZ LYS A 35 12.138 -5.693 5.964 1.00 0.00 N ATOM 0 H LYS A 35 8.992 -8.779 1.710 1.00 0.00 H new ATOM 0 HA LYS A 35 7.207 -6.514 1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.219 -6.895 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.486 -5.304 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.274 -5.879 3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.200 -7.365 3.917 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.153 -5.412 3.471 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.026 -4.614 4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.180 -6.480 6.152 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.217 -7.371 5.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.500 -6.254 6.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.877 -5.608 5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.872 -4.745 6.299 1.00 0.00 H new ATOM 571 N CYS A 36 7.856 -5.242 -0.407 1.00 0.00 N ATOM 572 CA CYS A 36 7.839 -4.734 -1.774 1.00 0.00 C ATOM 573 C CYS A 36 9.118 -5.116 -2.511 1.00 0.00 C ATOM 574 O CYS A 36 10.224 -4.850 -2.040 1.00 0.00 O ATOM 575 CB CYS A 36 7.671 -3.214 -1.772 1.00 0.00 C ATOM 576 SG CYS A 36 6.892 -2.555 -3.264 1.00 0.00 S ATOM 0 H CYS A 36 7.645 -4.543 0.305 1.00 0.00 H new ATOM 0 HA CYS A 36 6.994 -5.185 -2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.074 -2.926 -0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.651 -2.751 -1.652 1.00 0.00 H new ATOM 0 HG CYS A 36 7.769 -2.495 -4.221 1.00 0.00 H new ATOM 582 N THR A 37 8.960 -5.743 -3.673 1.00 0.00 N ATOM 583 CA THR A 37 10.101 -6.165 -4.475 1.00 0.00 C ATOM 584 C THR A 37 9.942 -5.734 -5.928 1.00 0.00 C ATOM 585 O THR A 37 10.276 -6.480 -6.849 1.00 0.00 O ATOM 586 CB THR A 37 10.290 -7.693 -4.423 1.00 0.00 C ATOM 587 OG1 THR A 37 9.112 -8.349 -4.904 1.00 0.00 O ATOM 588 CG2 THR A 37 10.590 -8.154 -3.004 1.00 0.00 C ATOM 0 H THR A 37 8.052 -5.970 -4.079 1.00 0.00 H new ATOM 0 HA THR A 37 10.981 -5.682 -4.050 1.00 0.00 H new ATOM 0 HB THR A 37 11.136 -7.954 -5.059 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.241 -9.320 -4.869 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.719 -9.236 -2.993 1.00 0.00 H new ATOM 0 HG22 THR A 37 11.504 -7.676 -2.652 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.762 -7.881 -2.350 1.00 0.00 H new ATOM 596 N LYS A 38 9.429 -4.524 -6.129 1.00 0.00 N ATOM 597 CA LYS A 38 9.225 -3.992 -7.471 1.00 0.00 C ATOM 598 C LYS A 38 8.856 -2.512 -7.418 1.00 0.00 C ATOM 599 O LYS A 38 8.177 -2.065 -6.494 1.00 0.00 O ATOM 600 CB LYS A 38 8.128 -4.776 -8.193 1.00 0.00 C ATOM 601 CG LYS A 38 8.368 -4.925 -9.685 1.00 0.00 C ATOM 602 CD LYS A 38 7.104 -5.346 -10.414 1.00 0.00 C ATOM 603 CE LYS A 38 7.415 -5.895 -11.798 1.00 0.00 C ATOM 604 NZ LYS A 38 7.322 -7.380 -11.839 1.00 0.00 N ATOM 0 H LYS A 38 9.147 -3.893 -5.379 1.00 0.00 H new ATOM 0 HA LYS A 38 10.159 -4.097 -8.022 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.047 -5.767 -7.746 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.172 -4.276 -8.035 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.727 -3.980 -10.093 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.151 -5.664 -9.856 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.581 -6.103 -9.830 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.432 -4.492 -10.503 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.722 -5.468 -12.522 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.417 -5.586 -12.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.541 -7.715 -12.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.001 -7.789 -11.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.359 -7.675 -11.581 1.00 0.00 H new ATOM 618 N ASP A 39 9.308 -1.760 -8.416 1.00 0.00 N ATOM 619 CA ASP A 39 9.022 -0.331 -8.485 1.00 0.00 C ATOM 620 C ASP A 39 7.552 -0.086 -8.807 1.00 0.00 C ATOM 621 O ASP A 39 7.052 -0.521 -9.844 1.00 0.00 O ATOM 622 CB ASP A 39 9.907 0.337 -9.538 1.00 0.00 C ATOM 623 CG ASP A 39 11.216 0.838 -8.961 1.00 0.00 C ATOM 624 OD1 ASP A 39 11.183 1.785 -8.148 1.00 0.00 O ATOM 625 OD2 ASP A 39 12.275 0.282 -9.322 1.00 0.00 O ATOM 0 H ASP A 39 9.873 -2.115 -9.187 1.00 0.00 H new ATOM 0 HA ASP A 39 9.239 0.106 -7.510 1.00 0.00 H new ATOM 0 HB2 ASP A 39 10.114 -0.374 -10.338 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.367 1.172 -9.985 1.00 0.00 H new ATOM 630 N ASN A 40 6.864 0.613 -7.910 1.00 0.00 N ATOM 631 CA ASN A 40 5.449 0.916 -8.099 1.00 0.00 C ATOM 632 C ASN A 40 4.631 -0.366 -8.227 1.00 0.00 C ATOM 633 O ASN A 40 3.896 -0.550 -9.196 1.00 0.00 O ATOM 634 CB ASN A 40 5.253 1.785 -9.343 1.00 0.00 C ATOM 635 CG ASN A 40 5.488 3.257 -9.062 1.00 0.00 C ATOM 636 OD1 ASN A 40 4.707 4.112 -9.481 1.00 0.00 O ATOM 637 ND2 ASN A 40 6.567 3.559 -8.351 1.00 0.00 N ATOM 0 H ASN A 40 7.262 0.980 -7.046 1.00 0.00 H new ATOM 0 HA ASN A 40 5.100 1.463 -7.223 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.935 1.454 -10.126 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.241 1.647 -9.723 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.777 4.533 -8.131 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.186 2.817 -8.024 1.00 0.00 H new ATOM 644 N ASN A 41 4.765 -1.247 -7.242 1.00 0.00 N ATOM 645 CA ASN A 41 4.039 -2.513 -7.245 1.00 0.00 C ATOM 646 C ASN A 41 2.532 -2.275 -7.241 1.00 0.00 C ATOM 647 O ASN A 41 2.069 -1.153 -7.450 1.00 0.00 O ATOM 648 CB ASN A 41 4.436 -3.355 -6.031 1.00 0.00 C ATOM 649 CG ASN A 41 4.976 -4.717 -6.423 1.00 0.00 C ATOM 650 OD1 ASN A 41 4.394 -5.410 -7.258 1.00 0.00 O ATOM 651 ND2 ASN A 41 6.093 -5.107 -5.820 1.00 0.00 N ATOM 0 H ASN A 41 5.369 -1.109 -6.432 1.00 0.00 H new ATOM 0 HA ASN A 41 4.302 -3.052 -8.155 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.190 -2.821 -5.453 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.569 -3.484 -5.383 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.503 -6.014 -6.043 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.541 -4.499 -5.134 1.00 0.00 H new ATOM 658 N LYS A 42 1.771 -3.338 -7.003 1.00 0.00 N ATOM 659 CA LYS A 42 0.317 -3.246 -6.970 1.00 0.00 C ATOM 660 C LYS A 42 -0.212 -3.472 -5.558 1.00 0.00 C ATOM 661 O LYS A 42 -0.082 -4.564 -5.004 1.00 0.00 O ATOM 662 CB LYS A 42 -0.301 -4.269 -7.927 1.00 0.00 C ATOM 663 CG LYS A 42 -1.499 -3.736 -8.696 1.00 0.00 C ATOM 664 CD LYS A 42 -1.747 -4.536 -9.963 1.00 0.00 C ATOM 665 CE LYS A 42 -2.423 -5.865 -9.660 1.00 0.00 C ATOM 666 NZ LYS A 42 -2.542 -6.717 -10.876 1.00 0.00 N ATOM 0 H LYS A 42 2.138 -4.274 -6.830 1.00 0.00 H new ATOM 0 HA LYS A 42 0.035 -2.242 -7.288 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.459 -4.596 -8.636 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.606 -5.148 -7.359 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.385 -3.772 -8.062 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.332 -2.690 -8.952 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.370 -3.957 -10.644 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.800 -4.716 -10.472 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.853 -6.397 -8.898 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.415 -5.682 -9.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.008 -7.613 -10.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.107 -6.220 -11.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.594 -6.913 -11.257 1.00 0.00 H new ATOM 680 N CYS A 43 -0.807 -2.435 -4.980 1.00 0.00 N ATOM 681 CA CYS A 43 -1.355 -2.520 -3.631 1.00 0.00 C ATOM 682 C CYS A 43 -2.842 -2.177 -3.625 1.00 0.00 C ATOM 683 O CYS A 43 -3.425 -1.877 -4.667 1.00 0.00 O ATOM 684 CB CYS A 43 -0.599 -1.582 -2.690 1.00 0.00 C ATOM 685 SG CYS A 43 -1.023 0.164 -2.891 1.00 0.00 S ATOM 0 H CYS A 43 -0.922 -1.524 -5.425 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.236 -3.546 -3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.801 -1.878 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.472 -1.706 -2.853 1.00 0.00 H new ATOM 0 HG CYS A 43 0.063 0.878 -2.881 1.00 0.00 H new ATOM 691 N THR A 44 -3.450 -2.225 -2.444 1.00 0.00 N ATOM 692 CA THR A 44 -4.868 -1.922 -2.303 1.00 0.00 C ATOM 693 C THR A 44 -5.309 -2.017 -0.846 1.00 0.00 C ATOM 694 O THR A 44 -5.025 -3.003 -0.165 1.00 0.00 O ATOM 695 CB THR A 44 -5.734 -2.873 -3.152 1.00 0.00 C ATOM 696 OG1 THR A 44 -4.956 -4.001 -3.569 1.00 0.00 O ATOM 697 CG2 THR A 44 -6.290 -2.155 -4.372 1.00 0.00 C ATOM 0 H THR A 44 -2.982 -2.471 -1.572 1.00 0.00 H new ATOM 0 HA THR A 44 -5.009 -0.901 -2.657 1.00 0.00 H new ATOM 0 HB THR A 44 -6.569 -3.214 -2.540 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.513 -4.602 -4.107 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.898 -2.847 -4.956 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.905 -1.314 -4.051 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.467 -1.789 -4.985 1.00 0.00 H new ATOM 705 N VAL A 45 -6.002 -0.987 -0.374 1.00 0.00 N ATOM 706 CA VAL A 45 -6.483 -0.955 1.002 1.00 0.00 C ATOM 707 C VAL A 45 -7.998 -0.789 1.052 1.00 0.00 C ATOM 708 O VAL A 45 -8.581 -0.075 0.236 1.00 0.00 O ATOM 709 CB VAL A 45 -5.827 0.187 1.800 1.00 0.00 C ATOM 710 CG1 VAL A 45 -6.408 0.261 3.204 1.00 0.00 C ATOM 711 CG2 VAL A 45 -4.317 0.001 1.850 1.00 0.00 C ATOM 0 H VAL A 45 -6.243 -0.163 -0.924 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.210 -1.908 1.454 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.040 1.129 1.294 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.932 1.074 3.752 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.481 0.443 3.145 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.228 -0.681 3.722 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.869 0.816 2.418 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.083 -0.948 2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.917 0.001 0.836 1.00 0.00 H new ATOM 721 N ASP A 46 -8.630 -1.452 2.014 1.00 0.00 N ATOM 722 CA ASP A 46 -10.077 -1.376 2.171 1.00 0.00 C ATOM 723 C ASP A 46 -10.447 -0.626 3.447 1.00 0.00 C ATOM 724 O ASP A 46 -9.813 -0.802 4.489 1.00 0.00 O ATOM 725 CB ASP A 46 -10.683 -2.781 2.197 1.00 0.00 C ATOM 726 CG ASP A 46 -12.131 -2.796 1.748 1.00 0.00 C ATOM 727 OD1 ASP A 46 -12.709 -1.703 1.574 1.00 0.00 O ATOM 728 OD2 ASP A 46 -12.686 -3.900 1.570 1.00 0.00 O ATOM 0 H ASP A 46 -8.163 -2.048 2.697 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.482 -0.829 1.319 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.099 -3.437 1.552 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.615 -3.184 3.207 1.00 0.00 H new ATOM 733 N THR A 47 -11.476 0.210 3.359 1.00 0.00 N ATOM 734 CA THR A 47 -11.929 0.989 4.505 1.00 0.00 C ATOM 735 C THR A 47 -12.737 0.128 5.469 1.00 0.00 C ATOM 736 O THR A 47 -13.021 0.540 6.595 1.00 0.00 O ATOM 737 CB THR A 47 -12.785 2.191 4.064 1.00 0.00 C ATOM 738 OG1 THR A 47 -14.081 1.744 3.651 1.00 0.00 O ATOM 739 CG2 THR A 47 -12.115 2.944 2.926 1.00 0.00 C ATOM 0 H THR A 47 -12.012 0.365 2.505 1.00 0.00 H new ATOM 0 HA THR A 47 -11.036 1.356 5.012 1.00 0.00 H new ATOM 0 HB THR A 47 -12.888 2.867 4.913 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.000 1.227 2.823 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.738 3.788 2.632 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.142 3.308 3.254 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.984 2.276 2.075 1.00 0.00 H new ATOM 747 N TYR A 48 -13.106 -1.067 5.021 1.00 0.00 N ATOM 748 CA TYR A 48 -13.884 -1.984 5.844 1.00 0.00 C ATOM 749 C TYR A 48 -13.236 -2.171 7.214 1.00 0.00 C ATOM 750 O TYR A 48 -13.873 -1.969 8.246 1.00 0.00 O ATOM 751 CB TYR A 48 -14.023 -3.338 5.145 1.00 0.00 C ATOM 752 CG TYR A 48 -15.027 -4.258 5.801 1.00 0.00 C ATOM 753 CD1 TYR A 48 -14.762 -4.844 7.032 1.00 0.00 C ATOM 754 CD2 TYR A 48 -16.242 -4.542 5.188 1.00 0.00 C ATOM 755 CE1 TYR A 48 -15.676 -5.686 7.634 1.00 0.00 C ATOM 756 CE2 TYR A 48 -17.163 -5.381 5.784 1.00 0.00 C ATOM 757 CZ TYR A 48 -16.875 -5.952 7.007 1.00 0.00 C ATOM 758 OH TYR A 48 -17.790 -6.789 7.604 1.00 0.00 O ATOM 0 H TYR A 48 -12.879 -1.423 4.092 1.00 0.00 H new ATOM 0 HA TYR A 48 -14.875 -1.552 5.986 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -14.317 -3.174 4.108 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -13.050 -3.829 5.127 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -13.825 -4.638 7.527 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -16.469 -4.099 4.230 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -15.453 -6.134 8.591 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -18.104 -5.589 5.296 1.00 0.00 H new ATOM 0 HH TYR A 48 -18.582 -6.870 7.032 1.00 0.00 H new ATOM 768 N ASN A 49 -11.965 -2.559 7.211 1.00 0.00 N ATOM 769 CA ASN A 49 -11.230 -2.773 8.452 1.00 0.00 C ATOM 770 C ASN A 49 -9.736 -2.537 8.246 1.00 0.00 C ATOM 771 O ASN A 49 -8.903 -3.263 8.789 1.00 0.00 O ATOM 772 CB ASN A 49 -11.466 -4.193 8.971 1.00 0.00 C ATOM 773 CG ASN A 49 -10.839 -5.247 8.079 1.00 0.00 C ATOM 774 OD1 ASN A 49 -9.906 -5.942 8.482 1.00 0.00 O ATOM 775 ND2 ASN A 49 -11.349 -5.369 6.858 1.00 0.00 N ATOM 0 H ASN A 49 -11.423 -2.731 6.364 1.00 0.00 H new ATOM 0 HA ASN A 49 -11.595 -2.058 9.190 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.056 -4.282 9.977 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -12.538 -4.376 9.046 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -10.967 -6.060 6.212 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -12.123 -4.772 6.566 1.00 0.00 H new ATOM 782 N ASN A 50 -9.406 -1.517 7.461 1.00 0.00 N ATOM 783 CA ASN A 50 -8.014 -1.185 7.184 1.00 0.00 C ATOM 784 C ASN A 50 -7.243 -2.417 6.717 1.00 0.00 C ATOM 785 O ASN A 50 -6.116 -2.656 7.147 1.00 0.00 O ATOM 786 CB ASN A 50 -7.350 -0.598 8.432 1.00 0.00 C ATOM 787 CG ASN A 50 -6.303 0.445 8.093 1.00 0.00 C ATOM 788 OD1 ASN A 50 -5.152 0.348 8.519 1.00 0.00 O ATOM 789 ND2 ASN A 50 -6.699 1.452 7.323 1.00 0.00 N ATOM 0 H ASN A 50 -10.084 -0.906 7.005 1.00 0.00 H new ATOM 0 HA ASN A 50 -7.996 -0.442 6.386 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -8.112 -0.150 9.069 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -6.887 -1.401 9.006 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -6.039 2.185 7.062 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -7.663 1.493 6.992 1.00 0.00 H new ATOM 796 N ALA A 51 -7.861 -3.193 5.832 1.00 0.00 N ATOM 797 CA ALA A 51 -7.232 -4.398 5.303 1.00 0.00 C ATOM 798 C ALA A 51 -6.317 -4.069 4.128 1.00 0.00 C ATOM 799 O ALA A 51 -6.772 -3.937 2.992 1.00 0.00 O ATOM 800 CB ALA A 51 -8.293 -5.405 4.884 1.00 0.00 C ATOM 0 H ALA A 51 -8.795 -3.009 5.467 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.621 -4.837 6.092 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -7.810 -6.300 4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -8.903 -5.671 5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -8.927 -4.966 4.113 1.00 0.00 H new ATOM 806 N VAL A 52 -5.025 -3.937 4.409 1.00 0.00 N ATOM 807 CA VAL A 52 -4.046 -3.625 3.376 1.00 0.00 C ATOM 808 C VAL A 52 -3.667 -4.870 2.583 1.00 0.00 C ATOM 809 O VAL A 52 -3.586 -5.968 3.133 1.00 0.00 O ATOM 810 CB VAL A 52 -2.770 -3.007 3.980 1.00 0.00 C ATOM 811 CG1 VAL A 52 -1.738 -2.747 2.894 1.00 0.00 C ATOM 812 CG2 VAL A 52 -3.103 -1.724 4.728 1.00 0.00 C ATOM 0 H VAL A 52 -4.632 -4.041 5.344 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.512 -2.900 2.708 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.344 -3.716 4.691 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.844 -2.311 3.339 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.479 -3.687 2.406 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.151 -2.057 2.158 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.191 -1.301 5.148 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.552 -1.008 4.040 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.805 -1.944 5.532 1.00 0.00 H new ATOM 822 N ASP A 53 -3.436 -4.692 1.287 1.00 0.00 N ATOM 823 CA ASP A 53 -3.064 -5.802 0.417 1.00 0.00 C ATOM 824 C ASP A 53 -1.965 -5.385 -0.556 1.00 0.00 C ATOM 825 O ASP A 53 -2.214 -4.651 -1.512 1.00 0.00 O ATOM 826 CB ASP A 53 -4.285 -6.302 -0.358 1.00 0.00 C ATOM 827 CG ASP A 53 -3.997 -7.570 -1.136 1.00 0.00 C ATOM 828 OD1 ASP A 53 -3.489 -8.536 -0.529 1.00 0.00 O ATOM 829 OD2 ASP A 53 -4.277 -7.598 -2.353 1.00 0.00 O ATOM 0 H ASP A 53 -3.500 -3.790 0.816 1.00 0.00 H new ATOM 0 HA ASP A 53 -2.684 -6.610 1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.104 -6.484 0.338 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -4.618 -5.525 -1.046 1.00 0.00 H new ATOM 834 N CYS A 54 -0.748 -5.856 -0.303 1.00 0.00 N ATOM 835 CA CYS A 54 0.390 -5.531 -1.155 1.00 0.00 C ATOM 836 C CYS A 54 0.587 -6.597 -2.229 1.00 0.00 C ATOM 837 O CYS A 54 -0.005 -7.674 -2.165 1.00 0.00 O ATOM 838 CB CYS A 54 1.660 -5.396 -0.314 1.00 0.00 C ATOM 839 SG CYS A 54 2.844 -4.190 -0.955 1.00 0.00 S ATOM 0 H CYS A 54 -0.525 -6.464 0.485 1.00 0.00 H new ATOM 0 HA CYS A 54 0.185 -4.580 -1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.382 -5.113 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.147 -6.369 -0.251 1.00 0.00 H new ATOM 0 HG CYS A 54 3.795 -4.012 -0.087 1.00 0.00 H new ATOM 845 N ASP A 55 1.421 -6.287 -3.215 1.00 0.00 N ATOM 846 CA ASP A 55 1.696 -7.217 -4.304 1.00 0.00 C ATOM 847 C ASP A 55 2.586 -8.362 -3.829 1.00 0.00 C ATOM 848 O ASP A 55 3.238 -8.263 -2.789 1.00 0.00 O ATOM 849 CB ASP A 55 2.364 -6.487 -5.471 1.00 0.00 C ATOM 850 CG ASP A 55 1.762 -6.865 -6.810 1.00 0.00 C ATOM 851 OD1 ASP A 55 1.110 -7.927 -6.889 1.00 0.00 O ATOM 852 OD2 ASP A 55 1.943 -6.099 -7.779 1.00 0.00 O ATOM 0 H ASP A 55 1.918 -5.399 -3.283 1.00 0.00 H new ATOM 0 HA ASP A 55 0.747 -7.633 -4.641 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.270 -5.411 -5.324 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.430 -6.716 -5.477 1.00 0.00 H new TER 857 ASP A 55