USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.29 K(o=-0.29,f=-3.1!) USER MOD Single : A 4 LYS NZ :NH3+ 136:sc= 0.113 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0114 K(o=-0.011,f=-2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.547 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.707 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -78:sc= 0.00168 USER MOD Single : A 34 SER OG : rot 78:sc= 1.26 USER MOD Single : A 36 SER OG : rot 180:sc= -0.132 USER MOD Single : A 37 THR OG1 : rot -139:sc= -0.278 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 46 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.555 -0.544 -1.809 1.00 34.30 N ATOM 2 CA ALA A 1 1.767 -0.474 -1.003 1.00 32.34 C ATOM 3 C ALA A 1 2.909 -1.240 -1.661 1.00 62.12 C ATOM 4 O ALA A 1 3.148 -2.407 -1.349 1.00 44.30 O ATOM 5 CB ALA A 1 1.503 -1.015 0.395 1.00 71.11 C ATOM 0 H1 ALA A 1 -0.206 -0.014 -1.338 1.00 34.30 H new ATOM 0 H2 ALA A 1 0.737 -0.130 -2.746 1.00 34.30 H new ATOM 0 H3 ALA A 1 0.268 -1.538 -1.919 1.00 34.30 H new ATOM 0 HA ALA A 1 2.063 0.572 -0.926 1.00 32.34 H new ATOM 0 HB1 ALA A 1 2.417 -0.957 0.986 1.00 71.11 H new ATOM 0 HB2 ALA A 1 0.723 -0.422 0.873 1.00 71.11 H new ATOM 0 HB3 ALA A 1 1.180 -2.054 0.328 1.00 71.11 H new ATOM 11 N ASP A 2 3.611 -0.577 -2.574 1.00 11.04 N ATOM 12 CA ASP A 2 4.729 -1.196 -3.276 1.00 41.54 C ATOM 13 C ASP A 2 6.054 -0.583 -2.834 1.00 25.40 C ATOM 14 O ASP A 2 6.193 0.637 -2.762 1.00 75.15 O ATOM 15 CB ASP A 2 4.559 -1.037 -4.788 1.00 64.22 C ATOM 16 CG ASP A 2 3.542 -2.005 -5.361 1.00 2.50 C ATOM 17 OD1 ASP A 2 2.407 -2.046 -4.844 1.00 14.23 O ATOM 18 OD2 ASP A 2 3.882 -2.721 -6.326 1.00 41.11 O ATOM 0 H ASP A 2 3.425 0.389 -2.845 1.00 11.04 H new ATOM 0 HA ASP A 2 4.740 -2.257 -3.028 1.00 41.54 H new ATOM 0 HB2 ASP A 2 4.250 -0.016 -5.011 1.00 64.22 H new ATOM 0 HB3 ASP A 2 5.520 -1.193 -5.277 1.00 64.22 H new ATOM 23 N ASN A 3 7.026 -1.440 -2.537 1.00 63.11 N ATOM 24 CA ASN A 3 8.341 -0.984 -2.100 1.00 15.52 C ATOM 25 C ASN A 3 9.173 -0.505 -3.286 1.00 15.13 C ATOM 26 O ASN A 3 9.563 -1.296 -4.144 1.00 63.22 O ATOM 27 CB ASN A 3 9.076 -2.107 -1.367 1.00 20.32 C ATOM 28 CG ASN A 3 8.814 -2.092 0.127 1.00 43.52 C ATOM 29 OD1 ASN A 3 8.415 -1.071 0.688 1.00 45.33 O ATOM 30 ND2 ASN A 3 9.039 -3.227 0.779 1.00 53.54 N ATOM 0 H ASN A 3 6.928 -2.454 -2.591 1.00 63.11 H new ATOM 0 HA ASN A 3 8.199 -0.146 -1.417 1.00 15.52 H new ATOM 0 HB2 ASN A 3 8.767 -3.068 -1.778 1.00 20.32 H new ATOM 0 HB3 ASN A 3 10.147 -2.014 -1.546 1.00 20.32 H new ATOM 0 HD21 ASN A 3 8.881 -3.277 1.786 1.00 53.54 H new ATOM 0 HD22 ASN A 3 9.369 -4.049 0.273 1.00 53.54 H new ATOM 37 N LYS A 4 9.441 0.796 -3.327 1.00 32.24 N ATOM 38 CA LYS A 4 10.228 1.382 -4.405 1.00 71.41 C ATOM 39 C LYS A 4 11.718 1.151 -4.178 1.00 65.33 C ATOM 40 O LYS A 4 12.504 1.119 -5.126 1.00 54.04 O ATOM 41 CB LYS A 4 9.944 2.881 -4.515 1.00 2.53 C ATOM 42 CG LYS A 4 8.632 3.203 -5.209 1.00 42.21 C ATOM 43 CD LYS A 4 7.925 4.376 -4.550 1.00 22.41 C ATOM 44 CE LYS A 4 7.055 5.131 -5.542 1.00 75.14 C ATOM 45 NZ LYS A 4 7.837 6.134 -6.316 1.00 4.34 N ATOM 0 H LYS A 4 9.124 1.465 -2.625 1.00 32.24 H new ATOM 0 HA LYS A 4 9.941 0.895 -5.337 1.00 71.41 H new ATOM 0 HB2 LYS A 4 9.932 3.314 -3.515 1.00 2.53 H new ATOM 0 HB3 LYS A 4 10.759 3.358 -5.059 1.00 2.53 H new ATOM 0 HG2 LYS A 4 8.821 3.434 -6.257 1.00 42.21 H new ATOM 0 HG3 LYS A 4 7.983 2.327 -5.187 1.00 42.21 H new ATOM 0 HD2 LYS A 4 7.310 4.015 -3.726 1.00 22.41 H new ATOM 0 HD3 LYS A 4 8.664 5.054 -4.123 1.00 22.41 H new ATOM 0 HE2 LYS A 4 6.591 4.424 -6.229 1.00 75.14 H new ATOM 0 HE3 LYS A 4 6.248 5.633 -5.008 1.00 75.14 H new ATOM 0 HZ1 LYS A 4 7.568 6.084 -7.320 1.00 4.34 H new ATOM 0 HZ2 LYS A 4 7.637 7.087 -5.951 1.00 4.34 H new ATOM 0 HZ3 LYS A 4 8.853 5.932 -6.219 1.00 4.34 H new ATOM 59 N CYS A 5 12.102 0.989 -2.916 1.00 61.54 N ATOM 60 CA CYS A 5 13.498 0.759 -2.565 1.00 2.34 C ATOM 61 C CYS A 5 13.952 -0.627 -3.013 1.00 35.22 C ATOM 62 O CYS A 5 15.136 -0.855 -3.256 1.00 40.31 O ATOM 63 CB CYS A 5 13.697 0.909 -1.055 1.00 13.50 C ATOM 64 SG CYS A 5 13.130 2.506 -0.386 1.00 12.22 S ATOM 0 H CYS A 5 11.465 1.013 -2.119 1.00 61.54 H new ATOM 0 HA CYS A 5 14.103 1.504 -3.081 1.00 2.34 H new ATOM 0 HB2 CYS A 5 13.164 0.105 -0.547 1.00 13.50 H new ATOM 0 HB3 CYS A 5 14.755 0.786 -0.825 1.00 13.50 H new ATOM 69 N GLU A 6 13.000 -1.549 -3.120 1.00 32.24 N ATOM 70 CA GLU A 6 13.302 -2.913 -3.538 1.00 11.01 C ATOM 71 C GLU A 6 13.836 -2.938 -4.967 1.00 43.11 C ATOM 72 O GLU A 6 14.633 -3.803 -5.328 1.00 33.20 O ATOM 73 CB GLU A 6 12.053 -3.791 -3.434 1.00 12.45 C ATOM 74 CG GLU A 6 12.223 -5.167 -4.054 1.00 74.20 C ATOM 75 CD GLU A 6 13.284 -5.995 -3.356 1.00 43.21 C ATOM 76 OE1 GLU A 6 13.498 -5.787 -2.144 1.00 13.34 O ATOM 77 OE2 GLU A 6 13.902 -6.851 -4.023 1.00 73.25 O ATOM 0 H GLU A 6 12.014 -1.376 -2.923 1.00 32.24 H new ATOM 0 HA GLU A 6 14.071 -3.307 -2.873 1.00 11.01 H new ATOM 0 HB2 GLU A 6 11.786 -3.906 -2.383 1.00 12.45 H new ATOM 0 HB3 GLU A 6 11.220 -3.283 -3.921 1.00 12.45 H new ATOM 0 HG2 GLU A 6 11.272 -5.698 -4.018 1.00 74.20 H new ATOM 0 HG3 GLU A 6 12.487 -5.057 -5.106 1.00 74.20 H new ATOM 84 N ASN A 7 13.391 -1.982 -5.776 1.00 11.11 N ATOM 85 CA ASN A 7 13.823 -1.894 -7.166 1.00 71.11 C ATOM 86 C ASN A 7 14.829 -0.762 -7.353 1.00 20.53 C ATOM 87 O ASN A 7 15.688 -0.820 -8.233 1.00 34.21 O ATOM 88 CB ASN A 7 12.618 -1.677 -8.084 1.00 10.24 C ATOM 89 CG ASN A 7 11.656 -2.849 -8.061 1.00 53.35 C ATOM 90 OD1 ASN A 7 11.916 -3.868 -7.421 1.00 54.43 O ATOM 91 ND2 ASN A 7 10.537 -2.709 -8.763 1.00 40.32 N ATOM 0 H ASN A 7 12.731 -1.257 -5.493 1.00 11.11 H new ATOM 0 HA ASN A 7 14.308 -2.834 -7.430 1.00 71.11 H new ATOM 0 HB2 ASN A 7 12.092 -0.772 -7.780 1.00 10.24 H new ATOM 0 HB3 ASN A 7 12.966 -1.516 -9.104 1.00 10.24 H new ATOM 0 HD21 ASN A 7 9.852 -3.464 -8.786 1.00 40.32 H new ATOM 0 HD22 ASN A 7 10.363 -1.846 -9.279 1.00 40.32 H new ATOM 98 N SER A 8 14.717 0.266 -6.518 1.00 34.43 N ATOM 99 CA SER A 8 15.614 1.413 -6.592 1.00 61.52 C ATOM 100 C SER A 8 16.635 1.378 -5.459 1.00 64.34 C ATOM 101 O SER A 8 16.289 1.547 -4.290 1.00 12.54 O ATOM 102 CB SER A 8 14.816 2.716 -6.534 1.00 54.23 C ATOM 103 OG SER A 8 15.482 3.754 -7.233 1.00 74.43 O ATOM 0 H SER A 8 14.013 0.328 -5.782 1.00 34.43 H new ATOM 0 HA SER A 8 16.148 1.364 -7.541 1.00 61.52 H new ATOM 0 HB2 SER A 8 13.827 2.560 -6.965 1.00 54.23 H new ATOM 0 HB3 SER A 8 14.668 3.010 -5.495 1.00 54.23 H new ATOM 0 HG SER A 8 14.951 4.576 -7.182 1.00 74.43 H new ATOM 109 N LEU A 9 17.896 1.156 -5.815 1.00 1.33 N ATOM 110 CA LEU A 9 18.970 1.099 -4.829 1.00 60.21 C ATOM 111 C LEU A 9 19.198 2.466 -4.192 1.00 65.13 C ATOM 112 O LEU A 9 19.493 2.565 -3.001 1.00 44.42 O ATOM 113 CB LEU A 9 20.262 0.605 -5.482 1.00 43.30 C ATOM 114 CG LEU A 9 20.980 1.605 -6.390 1.00 0.04 C ATOM 115 CD1 LEU A 9 22.017 2.392 -5.603 1.00 35.14 C ATOM 116 CD2 LEU A 9 21.631 0.888 -7.564 1.00 34.14 C ATOM 0 H LEU A 9 18.200 1.013 -6.778 1.00 1.33 H new ATOM 0 HA LEU A 9 18.675 0.400 -4.047 1.00 60.21 H new ATOM 0 HB2 LEU A 9 20.951 0.301 -4.694 1.00 43.30 H new ATOM 0 HB3 LEU A 9 20.033 -0.286 -6.066 1.00 43.30 H new ATOM 0 HG LEU A 9 20.242 2.305 -6.781 1.00 0.04 H new ATOM 0 HD11 LEU A 9 22.517 3.098 -6.265 1.00 35.14 H new ATOM 0 HD12 LEU A 9 21.526 2.936 -4.797 1.00 35.14 H new ATOM 0 HD13 LEU A 9 22.752 1.706 -5.182 1.00 35.14 H new ATOM 0 HD21 LEU A 9 22.137 1.615 -8.199 1.00 34.14 H new ATOM 0 HD22 LEU A 9 22.356 0.165 -7.192 1.00 34.14 H new ATOM 0 HD23 LEU A 9 20.867 0.370 -8.143 1.00 34.14 H new ATOM 128 N ARG A 10 19.058 3.517 -4.993 1.00 62.04 N ATOM 129 CA ARG A 10 19.248 4.878 -4.508 1.00 2.52 C ATOM 130 C ARG A 10 18.210 5.227 -3.445 1.00 72.34 C ATOM 131 O ARG A 10 18.536 5.812 -2.413 1.00 0.32 O ATOM 132 CB ARG A 10 19.161 5.873 -5.667 1.00 72.10 C ATOM 133 CG ARG A 10 20.509 6.211 -6.283 1.00 32.52 C ATOM 134 CD ARG A 10 20.389 7.327 -7.308 1.00 51.11 C ATOM 135 NE ARG A 10 21.446 7.262 -8.314 1.00 13.40 N ATOM 136 CZ ARG A 10 21.507 6.328 -9.257 1.00 10.44 C ATOM 137 NH1 ARG A 10 20.577 5.386 -9.322 1.00 73.00 N ATOM 138 NH2 ARG A 10 22.500 6.336 -10.137 1.00 1.34 N ATOM 0 H ARG A 10 18.814 3.452 -5.981 1.00 62.04 H new ATOM 0 HA ARG A 10 20.239 4.941 -4.058 1.00 2.52 H new ATOM 0 HB2 ARG A 10 18.511 5.462 -6.439 1.00 72.10 H new ATOM 0 HB3 ARG A 10 18.693 6.791 -5.312 1.00 72.10 H new ATOM 0 HG2 ARG A 10 21.204 6.509 -5.498 1.00 32.52 H new ATOM 0 HG3 ARG A 10 20.926 5.323 -6.758 1.00 32.52 H new ATOM 0 HD2 ARG A 10 19.417 7.266 -7.798 1.00 51.11 H new ATOM 0 HD3 ARG A 10 20.430 8.291 -6.801 1.00 51.11 H new ATOM 0 HE ARG A 10 22.177 7.973 -8.291 1.00 13.40 H new ATOM 0 HH11 ARG A 10 19.812 5.377 -8.647 1.00 73.00 H new ATOM 0 HH12 ARG A 10 20.626 4.670 -10.047 1.00 73.00 H new ATOM 0 HH21 ARG A 10 23.217 7.060 -10.090 1.00 1.34 H new ATOM 0 HH22 ARG A 10 22.546 5.619 -10.861 1.00 1.34 H new ATOM 152 N ARG A 11 16.959 4.863 -3.707 1.00 35.12 N ATOM 153 CA ARG A 11 15.872 5.138 -2.774 1.00 42.43 C ATOM 154 C ARG A 11 16.104 4.428 -1.444 1.00 62.30 C ATOM 155 O ARG A 11 15.751 4.944 -0.384 1.00 74.34 O ATOM 156 CB ARG A 11 14.534 4.700 -3.373 1.00 24.54 C ATOM 157 CG ARG A 11 13.326 5.223 -2.613 1.00 25.23 C ATOM 158 CD ARG A 11 13.009 6.660 -2.994 1.00 13.35 C ATOM 159 NE ARG A 11 12.496 6.765 -4.357 1.00 32.21 N ATOM 160 CZ ARG A 11 12.030 7.892 -4.882 1.00 40.35 C ATOM 161 NH1 ARG A 11 12.013 9.006 -4.163 1.00 22.22 N ATOM 162 NH2 ARG A 11 11.580 7.908 -6.131 1.00 23.22 N ATOM 0 H ARG A 11 16.673 4.377 -4.557 1.00 35.12 H new ATOM 0 HA ARG A 11 15.846 6.212 -2.592 1.00 42.43 H new ATOM 0 HB2 ARG A 11 14.479 5.042 -4.406 1.00 24.54 H new ATOM 0 HB3 ARG A 11 14.495 3.611 -3.396 1.00 24.54 H new ATOM 0 HG2 ARG A 11 12.462 4.591 -2.821 1.00 25.23 H new ATOM 0 HG3 ARG A 11 13.515 5.163 -1.541 1.00 25.23 H new ATOM 0 HD2 ARG A 11 12.275 7.066 -2.298 1.00 13.35 H new ATOM 0 HD3 ARG A 11 13.909 7.267 -2.898 1.00 13.35 H new ATOM 0 HE ARG A 11 12.496 5.926 -4.938 1.00 32.21 H new ATOM 0 HH11 ARG A 11 12.359 8.999 -3.203 1.00 22.22 H new ATOM 0 HH12 ARG A 11 11.654 9.870 -4.570 1.00 22.22 H new ATOM 0 HH21 ARG A 11 11.592 7.054 -6.688 1.00 23.22 H new ATOM 0 HH22 ARG A 11 11.222 8.774 -6.533 1.00 23.22 H new ATOM 176 N GLU A 12 16.700 3.241 -1.509 1.00 1.11 N ATOM 177 CA GLU A 12 16.977 2.460 -0.309 1.00 65.13 C ATOM 178 C GLU A 12 18.111 3.086 0.498 1.00 51.31 C ATOM 179 O GLU A 12 17.995 3.272 1.710 1.00 52.14 O ATOM 180 CB GLU A 12 17.338 1.021 -0.683 1.00 71.42 C ATOM 181 CG GLU A 12 17.117 0.025 0.444 1.00 51.54 C ATOM 182 CD GLU A 12 17.814 -1.299 0.198 1.00 54.35 C ATOM 183 OE1 GLU A 12 18.452 -1.445 -0.866 1.00 33.53 O ATOM 184 OE2 GLU A 12 17.721 -2.188 1.069 1.00 35.32 O ATOM 0 H GLU A 12 17.000 2.800 -2.379 1.00 1.11 H new ATOM 0 HA GLU A 12 16.077 2.454 0.305 1.00 65.13 H new ATOM 0 HB2 GLU A 12 16.744 0.719 -1.545 1.00 71.42 H new ATOM 0 HB3 GLU A 12 18.384 0.985 -0.988 1.00 71.42 H new ATOM 0 HG2 GLU A 12 17.479 0.454 1.379 1.00 51.54 H new ATOM 0 HG3 GLU A 12 16.048 -0.149 0.566 1.00 51.54 H new ATOM 191 N ILE A 13 19.206 3.409 -0.182 1.00 73.24 N ATOM 192 CA ILE A 13 20.360 4.014 0.471 1.00 54.44 C ATOM 193 C ILE A 13 20.007 5.377 1.058 1.00 74.31 C ATOM 194 O ILE A 13 20.564 5.789 2.075 1.00 71.23 O ATOM 195 CB ILE A 13 21.538 4.179 -0.508 1.00 12.35 C ATOM 196 CG1 ILE A 13 21.940 2.822 -1.089 1.00 53.43 C ATOM 197 CG2 ILE A 13 22.720 4.833 0.193 1.00 71.34 C ATOM 198 CD1 ILE A 13 22.765 2.927 -2.353 1.00 1.24 C ATOM 0 H ILE A 13 19.318 3.262 -1.185 1.00 73.24 H new ATOM 0 HA ILE A 13 20.657 3.340 1.275 1.00 54.44 H new ATOM 0 HB ILE A 13 21.224 4.825 -1.328 1.00 12.35 H new ATOM 0 HG12 ILE A 13 22.506 2.268 -0.340 1.00 53.43 H new ATOM 0 HG13 ILE A 13 21.040 2.245 -1.299 1.00 53.43 H new ATOM 0 HG21 ILE A 13 23.545 4.943 -0.511 1.00 71.34 H new ATOM 0 HG22 ILE A 13 22.425 5.815 0.564 1.00 71.34 H new ATOM 0 HG23 ILE A 13 23.037 4.210 1.029 1.00 71.34 H new ATOM 0 HD11 ILE A 13 23.014 1.927 -2.709 1.00 1.24 H new ATOM 0 HD12 ILE A 13 22.193 3.453 -3.118 1.00 1.24 H new ATOM 0 HD13 ILE A 13 23.683 3.477 -2.144 1.00 1.24 H new ATOM 210 N ALA A 14 19.076 6.071 0.411 1.00 31.41 N ATOM 211 CA ALA A 14 18.645 7.385 0.871 1.00 22.12 C ATOM 212 C ALA A 14 17.848 7.279 2.167 1.00 74.14 C ATOM 213 O ALA A 14 18.124 7.984 3.138 1.00 61.05 O ATOM 214 CB ALA A 14 17.820 8.076 -0.204 1.00 11.31 C ATOM 0 H ALA A 14 18.606 5.745 -0.433 1.00 31.41 H new ATOM 0 HA ALA A 14 19.534 7.983 1.071 1.00 22.12 H new ATOM 0 HB1 ALA A 14 17.505 9.056 0.153 1.00 11.31 H new ATOM 0 HB2 ALA A 14 18.422 8.194 -1.105 1.00 11.31 H new ATOM 0 HB3 ALA A 14 16.941 7.473 -0.432 1.00 11.31 H new ATOM 220 N CYS A 15 16.856 6.394 2.175 1.00 42.23 N ATOM 221 CA CYS A 15 16.017 6.196 3.350 1.00 11.22 C ATOM 222 C CYS A 15 16.848 5.718 4.537 1.00 32.15 C ATOM 223 O CYS A 15 16.572 6.069 5.684 1.00 55.13 O ATOM 224 CB CYS A 15 14.910 5.184 3.048 1.00 51.32 C ATOM 225 SG CYS A 15 13.401 5.922 2.343 1.00 71.25 S ATOM 0 H CYS A 15 16.614 5.803 1.380 1.00 42.23 H new ATOM 0 HA CYS A 15 15.564 7.153 3.608 1.00 11.22 H new ATOM 0 HB2 CYS A 15 15.295 4.437 2.354 1.00 51.32 H new ATOM 0 HB3 CYS A 15 14.650 4.660 3.968 1.00 51.32 H new ATOM 230 N GLY A 16 17.868 4.914 4.253 1.00 20.14 N ATOM 231 CA GLY A 16 18.724 4.401 5.307 1.00 33.42 C ATOM 232 C GLY A 16 19.355 5.505 6.131 1.00 15.25 C ATOM 233 O GLY A 16 19.393 5.427 7.359 1.00 62.40 O ATOM 0 H GLY A 16 18.117 4.609 3.312 1.00 20.14 H new ATOM 0 HA2 GLY A 16 18.141 3.752 5.961 1.00 33.42 H new ATOM 0 HA3 GLY A 16 19.509 3.787 4.866 1.00 33.42 H new ATOM 237 N GLN A 17 19.851 6.536 5.455 1.00 23.03 N ATOM 238 CA GLN A 17 20.486 7.660 6.134 1.00 33.20 C ATOM 239 C GLN A 17 19.474 8.428 6.978 1.00 54.04 C ATOM 240 O GLN A 17 19.654 8.594 8.184 1.00 32.34 O ATOM 241 CB GLN A 17 21.135 8.598 5.115 1.00 72.11 C ATOM 242 CG GLN A 17 22.375 8.016 4.456 1.00 71.00 C ATOM 243 CD GLN A 17 23.250 9.078 3.819 1.00 30.51 C ATOM 244 OE1 GLN A 17 23.948 9.820 4.510 1.00 23.44 O ATOM 245 NE2 GLN A 17 23.217 9.155 2.494 1.00 40.51 N ATOM 0 H GLN A 17 19.826 6.617 4.439 1.00 23.03 H new ATOM 0 HA GLN A 17 21.257 7.264 6.795 1.00 33.20 H new ATOM 0 HB2 GLN A 17 20.405 8.844 4.344 1.00 72.11 H new ATOM 0 HB3 GLN A 17 21.401 9.531 5.611 1.00 72.11 H new ATOM 0 HG2 GLN A 17 22.955 7.471 5.200 1.00 71.00 H new ATOM 0 HG3 GLN A 17 22.074 7.295 3.696 1.00 71.00 H new ATOM 0 HE21 GLN A 17 22.624 8.519 1.961 1.00 40.51 H new ATOM 0 HE22 GLN A 17 23.785 9.850 2.009 1.00 40.51 H new ATOM 254 N CYS A 18 18.409 8.896 6.335 1.00 72.32 N ATOM 255 CA CYS A 18 17.368 9.647 7.025 1.00 54.42 C ATOM 256 C CYS A 18 16.784 8.836 8.178 1.00 62.11 C ATOM 257 O CYS A 18 16.370 9.392 9.195 1.00 54.52 O ATOM 258 CB CYS A 18 16.257 10.036 6.047 1.00 51.01 C ATOM 259 SG CYS A 18 16.548 11.611 5.178 1.00 22.35 S ATOM 0 H CYS A 18 18.245 8.768 5.336 1.00 72.32 H new ATOM 0 HA CYS A 18 17.818 10.552 7.433 1.00 54.42 H new ATOM 0 HB2 CYS A 18 16.143 9.242 5.309 1.00 51.01 H new ATOM 0 HB3 CYS A 18 15.315 10.103 6.592 1.00 51.01 H new ATOM 264 N ARG A 19 16.756 7.518 8.012 1.00 70.34 N ATOM 265 CA ARG A 19 16.223 6.629 9.037 1.00 11.44 C ATOM 266 C ARG A 19 16.945 6.838 10.366 1.00 74.04 C ATOM 267 O ARG A 19 16.334 6.770 11.433 1.00 61.24 O ATOM 268 CB ARG A 19 16.354 5.170 8.597 1.00 1.31 C ATOM 269 CG ARG A 19 15.862 4.174 9.635 1.00 42.43 C ATOM 270 CD ARG A 19 16.298 2.757 9.297 1.00 1.21 C ATOM 271 NE ARG A 19 17.487 2.357 10.045 1.00 0.42 N ATOM 272 CZ ARG A 19 18.082 1.178 9.905 1.00 75.23 C ATOM 273 NH1 ARG A 19 17.600 0.287 9.048 1.00 5.15 N ATOM 274 NH2 ARG A 19 19.160 0.887 10.621 1.00 10.52 N ATOM 0 H ARG A 19 17.096 7.042 7.177 1.00 70.34 H new ATOM 0 HA ARG A 19 15.168 6.866 9.174 1.00 11.44 H new ATOM 0 HB2 ARG A 19 15.793 5.026 7.673 1.00 1.31 H new ATOM 0 HB3 ARG A 19 17.399 4.960 8.371 1.00 1.31 H new ATOM 0 HG2 ARG A 19 16.247 4.450 10.617 1.00 42.43 H new ATOM 0 HG3 ARG A 19 14.775 4.217 9.695 1.00 42.43 H new ATOM 0 HD2 ARG A 19 15.484 2.066 9.514 1.00 1.21 H new ATOM 0 HD3 ARG A 19 16.501 2.685 8.228 1.00 1.21 H new ATOM 0 HE ARG A 19 17.882 3.020 10.712 1.00 0.42 H new ATOM 0 HH11 ARG A 19 16.771 0.507 8.496 1.00 5.15 H new ATOM 0 HH12 ARG A 19 18.058 -0.618 8.942 1.00 5.15 H new ATOM 0 HH21 ARG A 19 19.534 1.569 11.281 1.00 10.52 H new ATOM 0 HH22 ARG A 19 19.615 -0.019 10.512 1.00 10.52 H new ATOM 288 N ASP A 20 18.246 7.092 10.292 1.00 25.50 N ATOM 289 CA ASP A 20 19.052 7.311 11.488 1.00 34.51 C ATOM 290 C ASP A 20 18.916 8.749 11.978 1.00 22.35 C ATOM 291 O ASP A 20 18.685 8.993 13.163 1.00 43.32 O ATOM 292 CB ASP A 20 20.520 6.991 11.206 1.00 44.14 C ATOM 293 CG ASP A 20 20.772 5.503 11.059 1.00 14.22 C ATOM 294 OD1 ASP A 20 20.452 4.951 9.986 1.00 34.32 O ATOM 295 OD2 ASP A 20 21.287 4.891 12.018 1.00 23.00 O ATOM 0 H ASP A 20 18.766 7.152 9.416 1.00 25.50 H new ATOM 0 HA ASP A 20 18.688 6.644 12.269 1.00 34.51 H new ATOM 0 HB2 ASP A 20 20.831 7.501 10.294 1.00 44.14 H new ATOM 0 HB3 ASP A 20 21.136 7.382 12.016 1.00 44.14 H new ATOM 300 N LYS A 21 19.062 9.698 11.060 1.00 24.31 N ATOM 301 CA LYS A 21 18.956 11.112 11.397 1.00 5.34 C ATOM 302 C LYS A 21 17.599 11.423 12.020 1.00 50.13 C ATOM 303 O LYS A 21 17.517 11.873 13.163 1.00 62.31 O ATOM 304 CB LYS A 21 19.166 11.972 10.149 1.00 1.51 C ATOM 305 CG LYS A 21 20.454 11.662 9.406 1.00 75.35 C ATOM 306 CD LYS A 21 20.648 12.587 8.216 1.00 53.00 C ATOM 307 CE LYS A 21 22.056 12.482 7.652 1.00 63.30 C ATOM 308 NZ LYS A 21 22.437 13.697 6.881 1.00 44.31 N ATOM 0 H LYS A 21 19.254 9.513 10.076 1.00 24.31 H new ATOM 0 HA LYS A 21 19.732 11.345 12.126 1.00 5.34 H new ATOM 0 HB2 LYS A 21 18.323 11.828 9.473 1.00 1.51 H new ATOM 0 HB3 LYS A 21 19.167 13.023 10.438 1.00 1.51 H new ATOM 0 HG2 LYS A 21 21.300 11.760 10.086 1.00 75.35 H new ATOM 0 HG3 LYS A 21 20.438 10.627 9.065 1.00 75.35 H new ATOM 0 HD2 LYS A 21 19.924 12.339 7.439 1.00 53.00 H new ATOM 0 HD3 LYS A 21 20.452 13.616 8.518 1.00 53.00 H new ATOM 0 HE2 LYS A 21 22.764 12.333 8.468 1.00 63.30 H new ATOM 0 HE3 LYS A 21 22.124 11.606 7.007 1.00 63.30 H new ATOM 0 HZ1 LYS A 21 23.403 13.586 6.513 1.00 44.31 H new ATOM 0 HZ2 LYS A 21 21.777 13.826 6.087 1.00 44.31 H new ATOM 0 HZ3 LYS A 21 22.397 14.530 7.503 1.00 44.31 H new ATOM 322 N VAL A 22 16.535 11.179 11.261 1.00 42.43 N ATOM 323 CA VAL A 22 15.181 11.431 11.739 1.00 60.20 C ATOM 324 C VAL A 22 14.934 10.741 13.076 1.00 15.40 C ATOM 325 O VAL A 22 14.125 11.200 13.884 1.00 60.35 O ATOM 326 CB VAL A 22 14.128 10.949 10.723 1.00 45.11 C ATOM 327 CG1 VAL A 22 12.728 11.317 11.189 1.00 22.24 C ATOM 328 CG2 VAL A 22 14.411 11.532 9.347 1.00 42.34 C ATOM 0 H VAL A 22 16.585 10.807 10.313 1.00 42.43 H new ATOM 0 HA VAL A 22 15.085 12.509 11.866 1.00 60.20 H new ATOM 0 HB VAL A 22 14.187 9.863 10.652 1.00 45.11 H new ATOM 0 HG11 VAL A 22 11.998 10.968 10.458 1.00 22.24 H new ATOM 0 HG12 VAL A 22 12.530 10.847 12.152 1.00 22.24 H new ATOM 0 HG13 VAL A 22 12.651 12.400 11.291 1.00 22.24 H new ATOM 0 HG21 VAL A 22 13.658 11.181 8.641 1.00 42.34 H new ATOM 0 HG22 VAL A 22 14.380 12.620 9.400 1.00 42.34 H new ATOM 0 HG23 VAL A 22 15.398 11.213 9.013 1.00 42.34 H new ATOM 338 N LYS A 23 15.635 9.637 13.305 1.00 65.44 N ATOM 339 CA LYS A 23 15.495 8.883 14.545 1.00 74.12 C ATOM 340 C LYS A 23 14.046 8.456 14.760 1.00 22.24 C ATOM 341 O LYS A 23 13.463 8.711 15.815 1.00 72.44 O ATOM 342 CB LYS A 23 15.972 9.722 15.732 1.00 23.44 C ATOM 343 CG LYS A 23 17.482 9.736 15.899 1.00 70.21 C ATOM 344 CD LYS A 23 17.881 9.978 17.345 1.00 63.21 C ATOM 345 CE LYS A 23 19.291 10.540 17.447 1.00 31.02 C ATOM 346 NZ LYS A 23 19.318 12.013 17.228 1.00 60.43 N ATOM 0 H LYS A 23 16.307 9.243 12.647 1.00 65.44 H new ATOM 0 HA LYS A 23 16.112 7.988 14.469 1.00 74.12 H new ATOM 0 HB2 LYS A 23 15.619 10.746 15.608 1.00 23.44 H new ATOM 0 HB3 LYS A 23 15.517 9.337 16.645 1.00 23.44 H new ATOM 0 HG2 LYS A 23 17.895 8.786 15.561 1.00 70.21 H new ATOM 0 HG3 LYS A 23 17.912 10.513 15.267 1.00 70.21 H new ATOM 0 HD2 LYS A 23 17.178 10.671 17.807 1.00 63.21 H new ATOM 0 HD3 LYS A 23 17.820 9.043 17.902 1.00 63.21 H new ATOM 0 HE2 LYS A 23 19.703 10.311 18.430 1.00 31.02 H new ATOM 0 HE3 LYS A 23 19.931 10.052 16.712 1.00 31.02 H new ATOM 0 HZ1 LYS A 23 20.296 12.358 17.306 1.00 60.43 H new ATOM 0 HZ2 LYS A 23 18.949 12.230 16.280 1.00 60.43 H new ATOM 0 HZ3 LYS A 23 18.728 12.481 17.945 1.00 60.43 H new ATOM 360 N THR A 24 13.470 7.803 13.755 1.00 5.14 N ATOM 361 CA THR A 24 12.091 7.340 13.835 1.00 12.33 C ATOM 362 C THR A 24 11.957 5.917 13.305 1.00 14.43 C ATOM 363 O THR A 24 12.190 5.660 12.124 1.00 4.12 O ATOM 364 CB THR A 24 11.142 8.262 13.045 1.00 25.22 C ATOM 365 OG1 THR A 24 11.195 9.590 13.577 1.00 15.31 O ATOM 366 CG2 THR A 24 9.713 7.743 13.101 1.00 44.50 C ATOM 0 H THR A 24 13.938 7.583 12.876 1.00 5.14 H new ATOM 0 HA THR A 24 11.812 7.360 14.888 1.00 12.33 H new ATOM 0 HB THR A 24 11.466 8.275 12.004 1.00 25.22 H new ATOM 0 HG1 THR A 24 10.591 10.170 13.069 1.00 15.31 H new ATOM 0 HG21 THR A 24 9.061 8.410 12.536 1.00 44.50 H new ATOM 0 HG22 THR A 24 9.672 6.743 12.668 1.00 44.50 H new ATOM 0 HG23 THR A 24 9.381 7.703 14.138 1.00 44.50 H new ATOM 374 N ASP A 25 11.578 4.997 14.185 1.00 24.30 N ATOM 375 CA ASP A 25 11.411 3.599 13.805 1.00 62.23 C ATOM 376 C ASP A 25 10.309 3.448 12.761 1.00 60.31 C ATOM 377 O ASP A 25 9.204 3.960 12.932 1.00 53.12 O ATOM 378 CB ASP A 25 11.086 2.749 15.034 1.00 23.02 C ATOM 379 CG ASP A 25 9.679 2.986 15.547 1.00 44.33 C ATOM 380 OD1 ASP A 25 9.462 4.006 16.234 1.00 2.23 O ATOM 381 OD2 ASP A 25 8.795 2.153 15.260 1.00 64.35 O ATOM 0 H ASP A 25 11.381 5.194 15.166 1.00 24.30 H new ATOM 0 HA ASP A 25 12.349 3.252 13.371 1.00 62.23 H new ATOM 0 HB2 ASP A 25 11.206 1.695 14.785 1.00 23.02 H new ATOM 0 HB3 ASP A 25 11.801 2.973 15.826 1.00 23.02 H new ATOM 386 N GLY A 26 10.619 2.741 11.678 1.00 1.10 N ATOM 387 CA GLY A 26 9.645 2.536 10.622 1.00 41.31 C ATOM 388 C GLY A 26 9.748 3.580 9.528 1.00 44.14 C ATOM 389 O GLY A 26 9.224 3.393 8.430 1.00 72.44 O ATOM 0 H GLY A 26 11.527 2.307 11.513 1.00 1.10 H new ATOM 0 HA2 GLY A 26 9.786 1.546 10.189 1.00 41.31 H new ATOM 0 HA3 GLY A 26 8.642 2.558 11.048 1.00 41.31 H new ATOM 393 N TYR A 27 10.425 4.683 9.827 1.00 51.42 N ATOM 394 CA TYR A 27 10.592 5.763 8.861 1.00 13.22 C ATOM 395 C TYR A 27 11.153 5.235 7.545 1.00 61.13 C ATOM 396 O TYR A 27 10.667 5.578 6.467 1.00 71.42 O ATOM 397 CB TYR A 27 11.516 6.843 9.426 1.00 24.43 C ATOM 398 CG TYR A 27 11.590 8.086 8.569 1.00 1.25 C ATOM 399 CD1 TYR A 27 10.641 9.094 8.690 1.00 44.02 C ATOM 400 CD2 TYR A 27 12.609 8.254 7.640 1.00 24.40 C ATOM 401 CE1 TYR A 27 10.704 10.231 7.908 1.00 5.44 C ATOM 402 CE2 TYR A 27 12.681 9.388 6.855 1.00 2.44 C ATOM 403 CZ TYR A 27 11.726 10.374 6.993 1.00 42.11 C ATOM 404 OH TYR A 27 11.793 11.506 6.214 1.00 44.34 O ATOM 0 H TYR A 27 10.867 4.853 10.730 1.00 51.42 H new ATOM 0 HA TYR A 27 9.611 6.198 8.668 1.00 13.22 H new ATOM 0 HB2 TYR A 27 11.171 7.119 10.423 1.00 24.43 H new ATOM 0 HB3 TYR A 27 12.518 6.429 9.539 1.00 24.43 H new ATOM 0 HD1 TYR A 27 9.841 8.987 9.407 1.00 44.02 H new ATOM 0 HD2 TYR A 27 13.358 7.484 7.530 1.00 24.40 H new ATOM 0 HE1 TYR A 27 9.957 11.004 8.013 1.00 5.44 H new ATOM 0 HE2 TYR A 27 13.480 9.502 6.137 1.00 2.44 H new ATOM 0 HH TYR A 27 12.557 12.052 6.495 1.00 44.34 H new ATOM 414 N PHE A 28 12.180 4.397 7.641 1.00 43.21 N ATOM 415 CA PHE A 28 12.810 3.820 6.459 1.00 52.53 C ATOM 416 C PHE A 28 11.778 3.119 5.581 1.00 53.05 C ATOM 417 O PHE A 28 11.772 3.281 4.360 1.00 10.30 O ATOM 418 CB PHE A 28 13.904 2.832 6.868 1.00 13.12 C ATOM 419 CG PHE A 28 14.470 2.053 5.716 1.00 52.15 C ATOM 420 CD1 PHE A 28 13.886 0.862 5.314 1.00 42.53 C ATOM 421 CD2 PHE A 28 15.586 2.511 5.034 1.00 11.22 C ATOM 422 CE1 PHE A 28 14.404 0.143 4.253 1.00 3.21 C ATOM 423 CE2 PHE A 28 16.108 1.797 3.973 1.00 62.43 C ATOM 424 CZ PHE A 28 15.518 0.611 3.583 1.00 75.45 C ATOM 0 H PHE A 28 12.594 4.102 8.525 1.00 43.21 H new ATOM 0 HA PHE A 28 13.259 4.631 5.885 1.00 52.53 H new ATOM 0 HB2 PHE A 28 14.710 3.378 7.358 1.00 13.12 H new ATOM 0 HB3 PHE A 28 13.498 2.136 7.602 1.00 13.12 H new ATOM 0 HD1 PHE A 28 13.016 0.491 5.836 1.00 42.53 H new ATOM 0 HD2 PHE A 28 16.053 3.437 5.336 1.00 11.22 H new ATOM 0 HE1 PHE A 28 13.939 -0.783 3.948 1.00 3.21 H new ATOM 0 HE2 PHE A 28 16.977 2.166 3.449 1.00 62.43 H new ATOM 0 HZ PHE A 28 15.927 0.050 2.756 1.00 75.45 H new ATOM 434 N TYR A 29 10.907 2.339 6.210 1.00 34.34 N ATOM 435 CA TYR A 29 9.871 1.610 5.487 1.00 25.43 C ATOM 436 C TYR A 29 8.752 2.547 5.045 1.00 45.52 C ATOM 437 O TYR A 29 8.042 2.271 4.079 1.00 20.41 O ATOM 438 CB TYR A 29 9.300 0.492 6.362 1.00 52.42 C ATOM 439 CG TYR A 29 8.201 -0.300 5.690 1.00 21.12 C ATOM 440 CD1 TYR A 29 8.468 -1.096 4.583 1.00 3.30 C ATOM 441 CD2 TYR A 29 6.896 -0.254 6.164 1.00 55.22 C ATOM 442 CE1 TYR A 29 7.467 -1.821 3.966 1.00 3.40 C ATOM 443 CE2 TYR A 29 5.888 -0.977 5.554 1.00 44.40 C ATOM 444 CZ TYR A 29 6.179 -1.758 4.455 1.00 22.02 C ATOM 445 OH TYR A 29 5.180 -2.480 3.844 1.00 15.23 O ATOM 0 H TYR A 29 10.897 2.195 7.220 1.00 34.34 H new ATOM 0 HA TYR A 29 10.324 1.171 4.598 1.00 25.43 H new ATOM 0 HB2 TYR A 29 10.106 -0.186 6.643 1.00 52.42 H new ATOM 0 HB3 TYR A 29 8.913 0.925 7.284 1.00 52.42 H new ATOM 0 HD1 TYR A 29 9.476 -1.149 4.198 1.00 3.30 H new ATOM 0 HD2 TYR A 29 6.665 0.357 7.024 1.00 55.22 H new ATOM 0 HE1 TYR A 29 7.692 -2.434 3.106 1.00 3.40 H new ATOM 0 HE2 TYR A 29 4.879 -0.931 5.936 1.00 44.40 H new ATOM 0 HH TYR A 29 4.333 -2.327 4.312 1.00 15.23 H new ATOM 455 N GLU A 30 8.603 3.659 5.759 1.00 25.32 N ATOM 456 CA GLU A 30 7.571 4.638 5.441 1.00 41.14 C ATOM 457 C GLU A 30 7.939 5.429 4.189 1.00 44.22 C ATOM 458 O GLU A 30 7.164 5.499 3.234 1.00 4.24 O ATOM 459 CB GLU A 30 7.362 5.593 6.618 1.00 43.12 C ATOM 460 CG GLU A 30 6.156 6.503 6.457 1.00 43.24 C ATOM 461 CD GLU A 30 6.220 7.721 7.358 1.00 40.24 C ATOM 462 OE1 GLU A 30 7.063 7.733 8.280 1.00 75.24 O ATOM 463 OE2 GLU A 30 5.428 8.662 7.141 1.00 20.04 O ATOM 0 H GLU A 30 9.184 3.904 6.561 1.00 25.32 H new ATOM 0 HA GLU A 30 6.642 4.100 5.250 1.00 41.14 H new ATOM 0 HB2 GLU A 30 7.247 5.010 7.532 1.00 43.12 H new ATOM 0 HB3 GLU A 30 8.255 6.206 6.741 1.00 43.12 H new ATOM 0 HG2 GLU A 30 6.086 6.827 5.419 1.00 43.24 H new ATOM 0 HG3 GLU A 30 5.249 5.940 6.677 1.00 43.24 H new ATOM 470 N CYS A 31 9.127 6.024 4.200 1.00 4.34 N ATOM 471 CA CYS A 31 9.600 6.812 3.068 1.00 31.31 C ATOM 472 C CYS A 31 9.751 5.940 1.825 1.00 51.14 C ATOM 473 O CYS A 31 9.633 6.422 0.697 1.00 23.54 O ATOM 474 CB CYS A 31 10.937 7.476 3.404 1.00 34.12 C ATOM 475 SG CYS A 31 12.243 6.308 3.901 1.00 62.43 S ATOM 0 H CYS A 31 9.781 5.975 4.982 1.00 4.34 H new ATOM 0 HA CYS A 31 8.860 7.585 2.861 1.00 31.31 H new ATOM 0 HB2 CYS A 31 11.279 8.039 2.536 1.00 34.12 H new ATOM 0 HB3 CYS A 31 10.782 8.195 4.209 1.00 34.12 H new ATOM 480 N CYS A 32 10.012 4.655 2.038 1.00 31.21 N ATOM 481 CA CYS A 32 10.179 3.715 0.936 1.00 24.24 C ATOM 482 C CYS A 32 8.876 3.549 0.160 1.00 62.00 C ATOM 483 O CYS A 32 8.883 3.191 -1.018 1.00 70.43 O ATOM 484 CB CYS A 32 10.648 2.357 1.464 1.00 40.24 C ATOM 485 SG CYS A 32 12.458 2.157 1.498 1.00 44.44 S ATOM 0 H CYS A 32 10.113 4.240 2.964 1.00 31.21 H new ATOM 0 HA CYS A 32 10.935 4.116 0.260 1.00 24.24 H new ATOM 0 HB2 CYS A 32 10.259 2.217 2.473 1.00 40.24 H new ATOM 0 HB3 CYS A 32 10.218 1.570 0.844 1.00 40.24 H new ATOM 490 N THR A 33 7.758 3.813 0.829 1.00 73.54 N ATOM 491 CA THR A 33 6.447 3.692 0.203 1.00 11.00 C ATOM 492 C THR A 33 5.649 4.983 0.346 1.00 33.20 C ATOM 493 O THR A 33 4.424 4.983 0.225 1.00 34.15 O ATOM 494 CB THR A 33 5.638 2.531 0.813 1.00 41.44 C ATOM 495 OG1 THR A 33 5.331 2.814 2.182 1.00 3.43 O ATOM 496 CG2 THR A 33 6.412 1.225 0.720 1.00 3.24 C ATOM 0 H THR A 33 7.734 4.112 1.804 1.00 73.54 H new ATOM 0 HA THR A 33 6.619 3.489 -0.854 1.00 11.00 H new ATOM 0 HB THR A 33 4.712 2.426 0.248 1.00 41.44 H new ATOM 0 HG1 THR A 33 6.119 2.638 2.737 1.00 3.43 H new ATOM 0 HG21 THR A 33 5.821 0.420 1.157 1.00 3.24 H new ATOM 0 HG22 THR A 33 6.618 0.998 -0.326 1.00 3.24 H new ATOM 0 HG23 THR A 33 7.353 1.320 1.262 1.00 3.24 H new ATOM 504 N SER A 34 6.351 6.082 0.603 1.00 34.11 N ATOM 505 CA SER A 34 5.706 7.380 0.766 1.00 63.14 C ATOM 506 C SER A 34 6.446 8.456 -0.023 1.00 41.10 C ATOM 507 O SER A 34 7.519 8.908 0.378 1.00 62.55 O ATOM 508 CB SER A 34 5.651 7.764 2.246 1.00 74.45 C ATOM 509 OG SER A 34 4.926 6.803 2.994 1.00 2.25 O ATOM 0 H SER A 34 7.366 6.100 0.703 1.00 34.11 H new ATOM 0 HA SER A 34 4.689 7.304 0.380 1.00 63.14 H new ATOM 0 HB2 SER A 34 6.663 7.849 2.641 1.00 74.45 H new ATOM 0 HB3 SER A 34 5.183 8.743 2.354 1.00 74.45 H new ATOM 0 HG SER A 34 5.491 6.018 3.153 1.00 2.25 H new ATOM 515 N ASP A 35 5.865 8.862 -1.146 1.00 54.41 N ATOM 516 CA ASP A 35 6.467 9.886 -1.992 1.00 12.41 C ATOM 517 C ASP A 35 6.499 11.233 -1.275 1.00 65.25 C ATOM 518 O ASP A 35 7.421 12.026 -1.466 1.00 50.41 O ATOM 519 CB ASP A 35 5.694 10.012 -3.306 1.00 10.43 C ATOM 520 CG ASP A 35 6.008 8.888 -4.272 1.00 62.44 C ATOM 521 OD1 ASP A 35 7.032 8.983 -4.980 1.00 42.14 O ATOM 522 OD2 ASP A 35 5.230 7.912 -4.322 1.00 15.24 O ATOM 0 H ASP A 35 4.977 8.498 -1.492 1.00 54.41 H new ATOM 0 HA ASP A 35 7.492 9.586 -2.210 1.00 12.41 H new ATOM 0 HB2 ASP A 35 4.624 10.018 -3.096 1.00 10.43 H new ATOM 0 HB3 ASP A 35 5.932 10.967 -3.774 1.00 10.43 H new ATOM 527 N SER A 36 5.487 11.484 -0.452 1.00 21.35 N ATOM 528 CA SER A 36 5.397 12.736 0.290 1.00 42.22 C ATOM 529 C SER A 36 6.427 12.777 1.414 1.00 24.15 C ATOM 530 O SER A 36 7.139 13.767 1.586 1.00 43.13 O ATOM 531 CB SER A 36 3.991 12.913 0.865 1.00 54.33 C ATOM 532 OG SER A 36 3.720 11.941 1.859 1.00 31.22 O ATOM 0 H SER A 36 4.717 10.837 -0.282 1.00 21.35 H new ATOM 0 HA SER A 36 5.605 13.554 -0.400 1.00 42.22 H new ATOM 0 HB2 SER A 36 3.892 13.911 1.292 1.00 54.33 H new ATOM 0 HB3 SER A 36 3.255 12.834 0.065 1.00 54.33 H new ATOM 0 HG SER A 36 2.816 12.077 2.212 1.00 31.22 H new ATOM 538 N THR A 37 6.501 11.693 2.180 1.00 24.33 N ATOM 539 CA THR A 37 7.442 11.603 3.290 1.00 44.24 C ATOM 540 C THR A 37 8.875 11.817 2.814 1.00 12.20 C ATOM 541 O THR A 37 9.736 12.250 3.580 1.00 11.12 O ATOM 542 CB THR A 37 7.347 10.239 3.998 1.00 23.04 C ATOM 543 OG1 THR A 37 5.978 9.926 4.276 1.00 30.33 O ATOM 544 CG2 THR A 37 8.144 10.246 5.294 1.00 24.40 C ATOM 0 H THR A 37 5.920 10.864 2.052 1.00 24.33 H new ATOM 0 HA THR A 37 7.175 12.389 3.996 1.00 44.24 H new ATOM 0 HB THR A 37 7.766 9.481 3.336 1.00 23.04 H new ATOM 0 HG1 THR A 37 5.908 9.528 5.169 1.00 30.33 H new ATOM 0 HG21 THR A 37 8.062 9.272 5.777 1.00 24.40 H new ATOM 0 HG22 THR A 37 9.191 10.456 5.076 1.00 24.40 H new ATOM 0 HG23 THR A 37 7.750 11.015 5.959 1.00 24.40 H new ATOM 552 N PHE A 38 9.124 11.512 1.545 1.00 52.12 N ATOM 553 CA PHE A 38 10.453 11.671 0.967 1.00 42.11 C ATOM 554 C PHE A 38 10.799 13.147 0.795 1.00 14.42 C ATOM 555 O PHE A 38 11.961 13.541 0.895 1.00 11.04 O ATOM 556 CB PHE A 38 10.534 10.956 -0.384 1.00 2.44 C ATOM 557 CG PHE A 38 11.939 10.639 -0.811 1.00 12.14 C ATOM 558 CD1 PHE A 38 12.671 9.660 -0.159 1.00 34.24 C ATOM 559 CD2 PHE A 38 12.527 11.320 -1.864 1.00 61.23 C ATOM 560 CE1 PHE A 38 13.964 9.367 -0.549 1.00 75.41 C ATOM 561 CE2 PHE A 38 13.820 11.031 -2.260 1.00 33.54 C ATOM 562 CZ PHE A 38 14.538 10.052 -1.602 1.00 23.24 C ATOM 0 H PHE A 38 8.423 11.153 0.897 1.00 52.12 H new ATOM 0 HA PHE A 38 11.175 11.224 1.651 1.00 42.11 H new ATOM 0 HB2 PHE A 38 9.961 10.030 -0.331 1.00 2.44 H new ATOM 0 HB3 PHE A 38 10.063 11.579 -1.145 1.00 2.44 H new ATOM 0 HD1 PHE A 38 12.226 9.120 0.663 1.00 34.24 H new ATOM 0 HD2 PHE A 38 11.969 12.086 -2.382 1.00 61.23 H new ATOM 0 HE1 PHE A 38 14.525 8.603 -0.031 1.00 75.41 H new ATOM 0 HE2 PHE A 38 14.267 11.570 -3.082 1.00 33.54 H new ATOM 0 HZ PHE A 38 15.547 9.822 -1.910 1.00 23.24 H new ATOM 572 N LYS A 39 9.781 13.961 0.535 1.00 35.34 N ATOM 573 CA LYS A 39 9.974 15.394 0.350 1.00 74.00 C ATOM 574 C LYS A 39 10.751 15.994 1.517 1.00 34.25 C ATOM 575 O LYS A 39 11.665 16.795 1.322 1.00 22.31 O ATOM 576 CB LYS A 39 8.622 16.097 0.208 1.00 11.41 C ATOM 577 CG LYS A 39 7.794 15.594 -0.961 1.00 71.34 C ATOM 578 CD LYS A 39 6.888 16.682 -1.513 1.00 30.21 C ATOM 579 CE LYS A 39 6.255 16.265 -2.832 1.00 24.12 C ATOM 580 NZ LYS A 39 5.923 17.440 -3.683 1.00 52.45 N ATOM 0 H LYS A 39 8.813 13.652 0.448 1.00 35.34 H new ATOM 0 HA LYS A 39 10.552 15.543 -0.562 1.00 74.00 H new ATOM 0 HB2 LYS A 39 8.054 15.963 1.129 1.00 11.41 H new ATOM 0 HB3 LYS A 39 8.789 17.168 0.090 1.00 11.41 H new ATOM 0 HG2 LYS A 39 8.456 15.236 -1.749 1.00 71.34 H new ATOM 0 HG3 LYS A 39 7.191 14.744 -0.641 1.00 71.34 H new ATOM 0 HD2 LYS A 39 6.106 16.908 -0.788 1.00 30.21 H new ATOM 0 HD3 LYS A 39 7.463 17.597 -1.657 1.00 30.21 H new ATOM 0 HE2 LYS A 39 6.938 15.608 -3.371 1.00 24.12 H new ATOM 0 HE3 LYS A 39 5.349 15.692 -2.635 1.00 24.12 H new ATOM 0 HZ1 LYS A 39 5.494 17.114 -4.573 1.00 52.45 H new ATOM 0 HZ2 LYS A 39 5.252 18.055 -3.180 1.00 52.45 H new ATOM 0 HZ3 LYS A 39 6.791 17.973 -3.892 1.00 52.45 H new ATOM 594 N LYS A 40 10.382 15.601 2.732 1.00 60.51 N ATOM 595 CA LYS A 40 11.046 16.097 3.932 1.00 73.44 C ATOM 596 C LYS A 40 12.484 15.593 4.006 1.00 74.13 C ATOM 597 O LYS A 40 13.419 16.376 4.176 1.00 35.03 O ATOM 598 CB LYS A 40 10.277 15.662 5.181 1.00 31.04 C ATOM 599 CG LYS A 40 9.087 16.550 5.503 1.00 23.11 C ATOM 600 CD LYS A 40 7.835 16.090 4.775 1.00 2.03 C ATOM 601 CE LYS A 40 6.879 17.246 4.526 1.00 42.44 C ATOM 602 NZ LYS A 40 5.988 17.492 5.693 1.00 23.44 N ATOM 0 H LYS A 40 9.626 14.940 2.911 1.00 60.51 H new ATOM 0 HA LYS A 40 11.063 17.186 3.884 1.00 73.44 H new ATOM 0 HB2 LYS A 40 9.929 14.638 5.045 1.00 31.04 H new ATOM 0 HB3 LYS A 40 10.957 15.657 6.033 1.00 31.04 H new ATOM 0 HG2 LYS A 40 8.907 16.543 6.578 1.00 23.11 H new ATOM 0 HG3 LYS A 40 9.314 17.579 5.224 1.00 23.11 H new ATOM 0 HD2 LYS A 40 8.112 15.634 3.824 1.00 2.03 H new ATOM 0 HD3 LYS A 40 7.333 15.321 5.362 1.00 2.03 H new ATOM 0 HE2 LYS A 40 7.450 18.149 4.309 1.00 42.44 H new ATOM 0 HE3 LYS A 40 6.273 17.033 3.645 1.00 42.44 H new ATOM 0 HZ1 LYS A 40 5.352 18.288 5.483 1.00 23.44 H new ATOM 0 HZ2 LYS A 40 5.424 16.639 5.885 1.00 23.44 H new ATOM 0 HZ3 LYS A 40 6.565 17.721 6.528 1.00 23.44 H new ATOM 616 N CYS A 41 12.654 14.282 3.875 1.00 32.41 N ATOM 617 CA CYS A 41 13.978 13.673 3.926 1.00 34.11 C ATOM 618 C CYS A 41 14.901 14.290 2.879 1.00 75.30 C ATOM 619 O CYS A 41 16.102 14.430 3.103 1.00 65.42 O ATOM 620 CB CYS A 41 13.876 12.162 3.706 1.00 1.30 C ATOM 621 SG CYS A 41 15.485 11.326 3.533 1.00 4.34 S ATOM 0 H CYS A 41 11.891 13.620 3.733 1.00 32.41 H new ATOM 0 HA CYS A 41 14.400 13.862 4.913 1.00 34.11 H new ATOM 0 HB2 CYS A 41 13.337 11.719 4.543 1.00 1.30 H new ATOM 0 HB3 CYS A 41 13.283 11.975 2.811 1.00 1.30 H new ATOM 626 N GLN A 42 14.329 14.656 1.737 1.00 53.34 N ATOM 627 CA GLN A 42 15.100 15.258 0.655 1.00 21.52 C ATOM 628 C GLN A 42 15.849 16.494 1.143 1.00 73.35 C ATOM 629 O GLN A 42 16.992 16.732 0.754 1.00 42.43 O ATOM 630 CB GLN A 42 14.181 15.630 -0.510 1.00 21.53 C ATOM 631 CG GLN A 42 14.018 14.519 -1.534 1.00 74.44 C ATOM 632 CD GLN A 42 13.218 14.955 -2.746 1.00 41.41 C ATOM 633 OE1 GLN A 42 12.145 15.546 -2.616 1.00 64.15 O ATOM 634 NE2 GLN A 42 13.737 14.667 -3.934 1.00 22.23 N ATOM 0 H GLN A 42 13.335 14.546 1.537 1.00 53.34 H new ATOM 0 HA GLN A 42 15.830 14.525 0.312 1.00 21.52 H new ATOM 0 HB2 GLN A 42 13.200 15.898 -0.117 1.00 21.53 H new ATOM 0 HB3 GLN A 42 14.578 16.515 -1.007 1.00 21.53 H new ATOM 0 HG2 GLN A 42 15.002 14.180 -1.856 1.00 74.44 H new ATOM 0 HG3 GLN A 42 13.525 13.667 -1.065 1.00 74.44 H new ATOM 0 HE21 GLN A 42 14.629 14.176 -3.995 1.00 22.23 H new ATOM 0 HE22 GLN A 42 13.244 14.937 -4.785 1.00 22.23 H new ATOM 643 N ASP A 43 15.196 17.276 1.995 1.00 44.31 N ATOM 644 CA ASP A 43 15.801 18.488 2.536 1.00 14.22 C ATOM 645 C ASP A 43 16.910 18.147 3.526 1.00 32.23 C ATOM 646 O ASP A 43 17.949 18.807 3.563 1.00 50.12 O ATOM 647 CB ASP A 43 14.739 19.352 3.219 1.00 52.03 C ATOM 648 CG ASP A 43 15.272 20.712 3.625 1.00 61.14 C ATOM 649 OD1 ASP A 43 15.881 20.810 4.710 1.00 14.14 O ATOM 650 OD2 ASP A 43 15.080 21.678 2.857 1.00 42.23 O ATOM 0 H ASP A 43 14.249 17.093 2.326 1.00 44.31 H new ATOM 0 HA ASP A 43 16.237 19.047 1.708 1.00 14.22 H new ATOM 0 HB2 ASP A 43 13.893 19.483 2.545 1.00 52.03 H new ATOM 0 HB3 ASP A 43 14.365 18.833 4.102 1.00 52.03 H new ATOM 655 N LEU A 44 16.682 17.113 4.329 1.00 70.25 N ATOM 656 CA LEU A 44 17.662 16.684 5.321 1.00 74.33 C ATOM 657 C LEU A 44 18.988 16.327 4.657 1.00 30.33 C ATOM 658 O LEU A 44 20.045 16.821 5.052 1.00 12.20 O ATOM 659 CB LEU A 44 17.131 15.482 6.104 1.00 15.12 C ATOM 660 CG LEU A 44 15.743 15.646 6.726 1.00 42.31 C ATOM 661 CD1 LEU A 44 15.386 14.428 7.564 1.00 42.33 C ATOM 662 CD2 LEU A 44 15.683 16.912 7.569 1.00 73.14 C ATOM 0 H LEU A 44 15.827 16.556 4.312 1.00 70.25 H new ATOM 0 HA LEU A 44 17.833 17.512 6.009 1.00 74.33 H new ATOM 0 HB2 LEU A 44 17.109 14.620 5.437 1.00 15.12 H new ATOM 0 HB3 LEU A 44 17.839 15.251 6.900 1.00 15.12 H new ATOM 0 HG LEU A 44 15.013 15.734 5.921 1.00 42.31 H new ATOM 0 HD11 LEU A 44 14.395 14.563 7.998 1.00 42.33 H new ATOM 0 HD12 LEU A 44 15.388 13.539 6.933 1.00 42.33 H new ATOM 0 HD13 LEU A 44 16.119 14.308 8.362 1.00 42.33 H new ATOM 0 HD21 LEU A 44 14.689 17.013 8.004 1.00 73.14 H new ATOM 0 HD22 LEU A 44 16.424 16.853 8.367 1.00 73.14 H new ATOM 0 HD23 LEU A 44 15.894 17.778 6.941 1.00 73.14 H new ATOM 674 N LEU A 45 18.925 15.467 3.646 1.00 3.15 N ATOM 675 CA LEU A 45 20.121 15.045 2.926 1.00 44.13 C ATOM 676 C LEU A 45 20.728 16.209 2.149 1.00 40.21 C ATOM 677 O LEU A 45 21.933 16.241 1.898 1.00 3.00 O ATOM 678 CB LEU A 45 19.787 13.899 1.970 1.00 71.41 C ATOM 679 CG LEU A 45 19.274 12.612 2.618 1.00 1.23 C ATOM 680 CD1 LEU A 45 18.948 11.573 1.557 1.00 31.22 C ATOM 681 CD2 LEU A 45 20.297 12.067 3.604 1.00 1.55 C ATOM 0 H LEU A 45 18.059 15.049 3.307 1.00 3.15 H new ATOM 0 HA LEU A 45 20.852 14.699 3.657 1.00 44.13 H new ATOM 0 HB2 LEU A 45 19.036 14.250 1.262 1.00 71.41 H new ATOM 0 HB3 LEU A 45 20.681 13.661 1.394 1.00 71.41 H new ATOM 0 HG LEU A 45 18.359 12.843 3.164 1.00 1.23 H new ATOM 0 HD11 LEU A 45 18.585 10.664 2.037 1.00 31.22 H new ATOM 0 HD12 LEU A 45 18.179 11.963 0.890 1.00 31.22 H new ATOM 0 HD13 LEU A 45 19.846 11.346 0.982 1.00 31.22 H new ATOM 0 HD21 LEU A 45 19.915 11.151 4.055 1.00 1.55 H new ATOM 0 HD22 LEU A 45 21.229 11.852 3.080 1.00 1.55 H new ATOM 0 HD23 LEU A 45 20.481 12.806 4.383 1.00 1.55 H new ATOM 693 N HIS A 46 19.885 17.166 1.772 1.00 24.22 N ATOM 694 CA HIS A 46 20.339 18.334 1.026 1.00 1.22 C ATOM 695 C HIS A 46 20.369 19.571 1.919 1.00 14.00 C ATOM 696 O HIS A 46 19.512 20.449 1.808 1.00 44.14 O ATOM 697 CB HIS A 46 19.430 18.582 -0.178 1.00 32.52 C ATOM 698 CG HIS A 46 19.845 19.754 -1.011 1.00 44.44 C ATOM 699 ND1 HIS A 46 19.080 20.894 -1.141 1.00 43.24 N ATOM 700 CD2 HIS A 46 20.955 19.961 -1.759 1.00 31.33 C ATOM 701 CE1 HIS A 46 19.700 21.750 -1.934 1.00 3.01 C ATOM 702 NE2 HIS A 46 20.841 21.208 -2.322 1.00 34.12 N ATOM 0 H HIS A 46 18.885 17.155 1.971 1.00 24.22 H new ATOM 0 HA HIS A 46 21.351 18.138 0.673 1.00 1.22 H new ATOM 0 HB2 HIS A 46 19.417 17.689 -0.803 1.00 32.52 H new ATOM 0 HB3 HIS A 46 18.410 18.740 0.174 1.00 32.52 H new ATOM 0 HD2 HIS A 46 21.777 19.273 -1.889 1.00 31.33 H new ATOM 0 HE1 HIS A 46 19.336 22.727 -2.217 1.00 3.01 H new ATOM 0 HE2 HIS A 46 21.526 21.645 -2.939 1.00 34.12 H new TER 710 HIS A 46