USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 358 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: S 21 HIS : no HD1:sc= -0.221 K(o=-0.47,f=-1) USER MOD Set 1.2: S 25 GLN :FLIP amide:sc= -0.245 F(o=-1,f=-0.47) USER MOD Single : S 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 5 THR OG1 : rot -12:sc= 0.289 USER MOD Single : S 8 GLN :FLIP amide:sc= -2.6 F(o=-3.6!,f=-2.6) USER MOD Single : S 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 10 LYS NZ :NH3+ 166:sc= -0.0228 (180deg=-0.214) USER MOD Single : S 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 17 LYS NZ :NH3+ 164:sc= -0.0583 (180deg=-0.328) USER MOD Single : S 19 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : S 23 LYS NZ :NH3+ 153:sc= -0.421 (180deg=-1.65!) USER MOD Single : S 28 LYS NZ :NH3+ 132:sc= -1.63 (180deg=-3.03!) USER MOD Single : S 33 ASN : amide:sc= -0.855 K(o=-0.85,f=-2.2!) USER MOD Single : S 34 LYS NZ :NH3+ -157:sc= -0.164 (180deg=-0.665) USER MOD Single : S 43 SER OG : rot 169:sc= -1.68 USER MOD Single : S 44 SER OG : rot 180:sc= 0 USER MOD Single : S 45 THR OG1 : rot 180:sc= 0 USER MOD Single : S 48 SER OG : rot 66:sc= 1.26 USER MOD Single : S 50 LYS NZ :NH3+ -137:sc= -0.129 (180deg=-2.22!) USER MOD Single : S 52 LYS NZ :NH3+ -158:sc= -0.126 (180deg=-0.629) USER MOD Single : S 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N GLN S 3 -12.627 -2.965 0.599 1.00 0.47 N ATOM 33 CA GLN S 3 -12.117 -4.287 0.263 1.00 0.32 C ATOM 34 C GLN S 3 -10.706 -4.222 -0.293 1.00 0.20 C ATOM 35 O GLN S 3 -10.014 -5.247 -0.374 1.00 0.16 O ATOM 36 CB GLN S 3 -13.042 -4.975 -0.743 1.00 0.41 C ATOM 37 CG GLN S 3 -12.724 -6.446 -0.960 1.00 1.00 C ATOM 38 CD GLN S 3 -13.647 -7.102 -1.969 1.00 1.06 C ATOM 39 OE1 GLN S 3 -14.697 -7.638 -1.612 1.00 1.31 O ATOM 40 NE2 GLN S 3 -13.258 -7.065 -3.238 1.00 1.80 N ATOM 0 HA GLN S 3 -12.088 -4.869 1.184 1.00 0.32 H new ATOM 0 HB2 GLN S 3 -14.072 -4.882 -0.398 1.00 0.41 H new ATOM 0 HB3 GLN S 3 -12.977 -4.454 -1.698 1.00 0.41 H new ATOM 0 HG2 GLN S 3 -11.693 -6.544 -1.299 1.00 1.00 H new ATOM 0 HG3 GLN S 3 -12.798 -6.974 -0.009 1.00 1.00 H new ATOM 0 HE21 GLN S 3 -12.380 -6.610 -3.489 1.00 1.80 H new ATOM 0 HE22 GLN S 3 -13.837 -7.491 -3.962 1.00 1.80 H new ATOM 49 N GLU S 4 -10.257 -3.032 -0.668 1.00 0.22 N ATOM 50 CA GLU S 4 -8.941 -2.938 -1.259 1.00 0.23 C ATOM 51 C GLU S 4 -7.854 -3.115 -0.227 1.00 0.21 C ATOM 52 O GLU S 4 -6.711 -3.379 -0.581 1.00 0.27 O ATOM 53 CB GLU S 4 -8.734 -1.637 -2.059 1.00 0.28 C ATOM 54 CG GLU S 4 -8.511 -0.386 -1.218 1.00 0.28 C ATOM 55 CD GLU S 4 -7.243 -0.437 -0.382 1.00 0.92 C ATOM 56 OE1 GLU S 4 -7.343 -0.336 0.857 1.00 1.37 O ATOM 57 OE2 GLU S 4 -6.149 -0.571 -0.967 1.00 1.34 O ATOM 0 H GLU S 4 -10.766 -2.153 -0.577 1.00 0.22 H new ATOM 0 HA GLU S 4 -8.872 -3.760 -1.971 1.00 0.23 H new ATOM 0 HB2 GLU S 4 -7.877 -1.768 -2.720 1.00 0.28 H new ATOM 0 HB3 GLU S 4 -9.605 -1.478 -2.694 1.00 0.28 H new ATOM 0 HG2 GLU S 4 -8.468 0.482 -1.876 1.00 0.28 H new ATOM 0 HG3 GLU S 4 -9.367 -0.244 -0.558 1.00 0.28 H new ATOM 64 N THR S 5 -8.175 -2.977 1.047 1.00 0.17 N ATOM 65 CA THR S 5 -7.155 -3.152 2.052 1.00 0.20 C ATOM 66 C THR S 5 -6.639 -4.576 1.986 1.00 0.20 C ATOM 67 O THR S 5 -5.478 -4.814 1.664 1.00 0.22 O ATOM 68 CB THR S 5 -7.697 -2.870 3.464 1.00 0.21 C ATOM 69 OG1 THR S 5 -8.281 -1.563 3.512 1.00 0.99 O ATOM 70 CG2 THR S 5 -6.588 -2.972 4.502 1.00 1.04 C ATOM 0 H THR S 5 -9.106 -2.751 1.398 1.00 0.17 H new ATOM 0 HA THR S 5 -6.351 -2.443 1.854 1.00 0.20 H new ATOM 0 HB THR S 5 -8.457 -3.617 3.693 1.00 0.21 H new ATOM 0 HG1 THR S 5 -8.043 -1.068 2.700 1.00 0.99 H new ATOM 0 HG21 THR S 5 -6.996 -2.768 5.492 1.00 1.04 H new ATOM 0 HG22 THR S 5 -6.164 -3.976 4.484 1.00 1.04 H new ATOM 0 HG23 THR S 5 -5.809 -2.245 4.274 1.00 1.04 H new ATOM 78 N ARG S 6 -7.513 -5.531 2.275 1.00 0.19 N ATOM 79 CA ARG S 6 -7.124 -6.927 2.220 1.00 0.20 C ATOM 80 C ARG S 6 -6.371 -7.267 0.939 1.00 0.17 C ATOM 81 O ARG S 6 -5.184 -7.590 0.995 1.00 0.17 O ATOM 82 CB ARG S 6 -8.342 -7.843 2.387 1.00 0.27 C ATOM 83 CG ARG S 6 -9.502 -7.516 1.462 1.00 0.82 C ATOM 84 CD ARG S 6 -10.741 -8.328 1.813 1.00 0.61 C ATOM 85 NE ARG S 6 -10.478 -9.764 1.822 1.00 0.94 N ATOM 86 CZ ARG S 6 -11.424 -10.685 1.986 1.00 1.24 C ATOM 87 NH1 ARG S 6 -12.689 -10.320 2.148 1.00 1.00 N ATOM 88 NH2 ARG S 6 -11.106 -11.973 1.988 1.00 1.95 N ATOM 0 H ARG S 6 -8.482 -5.365 2.546 1.00 0.19 H new ATOM 0 HA ARG S 6 -6.441 -7.098 3.052 1.00 0.20 H new ATOM 0 HB2 ARG S 6 -8.033 -8.874 2.213 1.00 0.27 H new ATOM 0 HB3 ARG S 6 -8.688 -7.784 3.419 1.00 0.27 H new ATOM 0 HG2 ARG S 6 -9.732 -6.453 1.527 1.00 0.82 H new ATOM 0 HG3 ARG S 6 -9.214 -7.717 0.430 1.00 0.82 H new ATOM 0 HD2 ARG S 6 -11.108 -8.022 2.793 1.00 0.61 H new ATOM 0 HD3 ARG S 6 -11.531 -8.110 1.094 1.00 0.61 H new ATOM 0 HE ARG S 6 -9.516 -10.079 1.696 1.00 0.94 H new ATOM 0 HH11 ARG S 6 -12.939 -9.331 2.147 1.00 1.00 H new ATOM 0 HH12 ARG S 6 -13.412 -11.028 2.273 1.00 1.00 H new ATOM 0 HH21 ARG S 6 -10.135 -12.259 1.864 1.00 1.95 H new ATOM 0 HH22 ARG S 6 -11.833 -12.678 2.114 1.00 1.95 H new ATOM 102 N ASP S 7 -7.019 -7.152 -0.221 1.00 0.17 N ATOM 103 CA ASP S 7 -6.384 -7.514 -1.488 1.00 0.18 C ATOM 104 C ASP S 7 -5.246 -6.592 -1.925 1.00 0.16 C ATOM 105 O ASP S 7 -4.161 -7.067 -2.252 1.00 0.16 O ATOM 106 CB ASP S 7 -7.448 -7.547 -2.576 1.00 0.24 C ATOM 107 CG ASP S 7 -7.590 -8.916 -3.213 1.00 0.73 C ATOM 108 OD1 ASP S 7 -7.058 -9.112 -4.325 1.00 1.06 O ATOM 109 OD2 ASP S 7 -8.229 -9.795 -2.596 1.00 1.30 O ATOM 0 H ASP S 7 -7.977 -6.813 -0.309 1.00 0.17 H new ATOM 0 HA ASP S 7 -5.926 -8.490 -1.330 1.00 0.18 H new ATOM 0 HB2 ASP S 7 -8.406 -7.247 -2.151 1.00 0.24 H new ATOM 0 HB3 ASP S 7 -7.198 -6.817 -3.346 1.00 0.24 H new ATOM 114 N GLN S 8 -5.477 -5.286 -1.933 1.00 0.17 N ATOM 115 CA GLN S 8 -4.452 -4.352 -2.394 1.00 0.18 C ATOM 116 C GLN S 8 -3.443 -4.007 -1.305 1.00 0.17 C ATOM 117 O GLN S 8 -2.252 -4.252 -1.469 1.00 0.17 O ATOM 118 CB GLN S 8 -5.080 -3.075 -2.956 1.00 0.19 C ATOM 119 CG GLN S 8 -5.642 -3.232 -4.361 1.00 0.31 C ATOM 120 CD GLN S 8 -6.647 -4.362 -4.471 1.00 0.49 C ATOM 121 OE1 GLN S 8 -6.162 -5.552 -4.807 1.00 1.34 O flip ATOM 122 NE2 GLN S 8 -7.844 -4.168 -4.261 1.00 1.25 N flip ATOM 0 H GLN S 8 -6.349 -4.852 -1.631 1.00 0.17 H new ATOM 0 HA GLN S 8 -3.910 -4.860 -3.192 1.00 0.18 H new ATOM 0 HB2 GLN S 8 -5.879 -2.751 -2.290 1.00 0.19 H new ATOM 0 HB3 GLN S 8 -4.329 -2.285 -2.962 1.00 0.19 H new ATOM 0 HG2 GLN S 8 -6.117 -2.299 -4.663 1.00 0.31 H new ATOM 0 HG3 GLN S 8 -4.823 -3.412 -5.057 1.00 0.31 H new ATOM 0 HE21 GLN S 8 -8.173 -3.237 -4.005 1.00 1.25 H new ATOM 0 HE22 GLN S 8 -8.508 -4.938 -4.343 1.00 1.25 H new ATOM 131 N MET S 9 -3.905 -3.438 -0.199 1.00 0.18 N ATOM 132 CA MET S 9 -2.995 -3.059 0.877 1.00 0.20 C ATOM 133 C MET S 9 -2.021 -4.189 1.209 1.00 0.19 C ATOM 134 O MET S 9 -0.824 -3.952 1.331 1.00 0.20 O ATOM 135 CB MET S 9 -3.751 -2.629 2.135 1.00 0.24 C ATOM 136 CG MET S 9 -2.850 -2.001 3.187 1.00 0.27 C ATOM 137 SD MET S 9 -1.966 -0.557 2.568 1.00 1.34 S ATOM 138 CE MET S 9 -0.641 -0.426 3.765 1.00 0.80 C ATOM 0 H MET S 9 -4.888 -3.231 -0.023 1.00 0.18 H new ATOM 0 HA MET S 9 -2.423 -2.204 0.517 1.00 0.20 H new ATOM 0 HB2 MET S 9 -4.528 -1.917 1.859 1.00 0.24 H new ATOM 0 HB3 MET S 9 -4.252 -3.496 2.565 1.00 0.24 H new ATOM 0 HG2 MET S 9 -3.451 -1.713 4.050 1.00 0.27 H new ATOM 0 HG3 MET S 9 -2.130 -2.743 3.533 1.00 0.27 H new ATOM 0 HE1 MET S 9 -0.007 0.425 3.514 1.00 0.80 H new ATOM 0 HE2 MET S 9 -1.062 -0.284 4.760 1.00 0.80 H new ATOM 0 HE3 MET S 9 -0.046 -1.339 3.750 1.00 0.80 H new ATOM 148 N LYS S 10 -2.521 -5.416 1.359 1.00 0.19 N ATOM 149 CA LYS S 10 -1.648 -6.545 1.677 1.00 0.21 C ATOM 150 C LYS S 10 -0.744 -6.924 0.505 1.00 0.19 C ATOM 151 O LYS S 10 0.457 -7.127 0.682 1.00 0.21 O ATOM 152 CB LYS S 10 -2.477 -7.757 2.096 1.00 0.25 C ATOM 153 CG LYS S 10 -1.639 -8.934 2.569 1.00 1.11 C ATOM 154 CD LYS S 10 -2.508 -10.100 3.014 1.00 1.64 C ATOM 155 CE LYS S 10 -3.300 -10.686 1.855 1.00 2.24 C ATOM 156 NZ LYS S 10 -2.410 -11.242 0.800 1.00 3.19 N ATOM 0 H LYS S 10 -3.509 -5.651 1.267 1.00 0.19 H new ATOM 0 HA LYS S 10 -1.010 -6.231 2.503 1.00 0.21 H new ATOM 0 HB2 LYS S 10 -3.158 -7.462 2.895 1.00 0.25 H new ATOM 0 HB3 LYS S 10 -3.092 -8.075 1.254 1.00 0.25 H new ATOM 0 HG2 LYS S 10 -0.979 -9.258 1.764 1.00 1.11 H new ATOM 0 HG3 LYS S 10 -1.002 -8.619 3.395 1.00 1.11 H new ATOM 0 HD2 LYS S 10 -1.880 -10.875 3.454 1.00 1.64 H new ATOM 0 HD3 LYS S 10 -3.195 -9.766 3.792 1.00 1.64 H new ATOM 0 HE2 LYS S 10 -3.958 -11.472 2.226 1.00 2.24 H new ATOM 0 HE3 LYS S 10 -3.937 -9.914 1.423 1.00 2.24 H new ATOM 0 HZ1 LYS S 10 -2.968 -11.835 0.152 1.00 3.19 H new ATOM 0 HZ2 LYS S 10 -1.974 -10.462 0.267 1.00 3.19 H new ATOM 0 HZ3 LYS S 10 -1.665 -11.818 1.242 1.00 3.19 H new ATOM 170 N ASN S 11 -1.320 -7.019 -0.690 1.00 0.16 N ATOM 171 CA ASN S 11 -0.555 -7.408 -1.877 1.00 0.17 C ATOM 172 C ASN S 11 0.291 -6.259 -2.413 1.00 0.15 C ATOM 173 O ASN S 11 1.514 -6.365 -2.464 1.00 0.15 O ATOM 174 CB ASN S 11 -1.502 -7.919 -2.964 1.00 0.20 C ATOM 175 CG ASN S 11 -0.816 -8.857 -3.938 1.00 0.31 C ATOM 176 OD1 ASN S 11 -0.262 -8.426 -4.949 1.00 0.99 O ATOM 177 ND2 ASN S 11 -0.850 -10.149 -3.635 1.00 1.27 N ATOM 0 H ASN S 11 -2.308 -6.834 -0.865 1.00 0.16 H new ATOM 0 HA ASN S 11 0.128 -8.206 -1.584 1.00 0.17 H new ATOM 0 HB2 ASN S 11 -2.341 -8.435 -2.497 1.00 0.20 H new ATOM 0 HB3 ASN S 11 -1.914 -7.071 -3.511 1.00 0.20 H new ATOM 0 HD21 ASN S 11 -0.405 -10.829 -4.251 1.00 1.27 H new ATOM 0 HD22 ASN S 11 -1.321 -10.461 -2.786 1.00 1.27 H new ATOM 184 N ALA S 12 -0.355 -5.171 -2.826 1.00 0.16 N ATOM 185 CA ALA S 12 0.369 -4.016 -3.348 1.00 0.17 C ATOM 186 C ALA S 12 1.557 -3.687 -2.457 1.00 0.15 C ATOM 187 O ALA S 12 2.682 -3.545 -2.937 1.00 0.16 O ATOM 188 CB ALA S 12 -0.556 -2.814 -3.474 1.00 0.20 C ATOM 0 H ALA S 12 -1.369 -5.065 -2.810 1.00 0.16 H new ATOM 0 HA ALA S 12 0.742 -4.264 -4.342 1.00 0.17 H new ATOM 0 HB1 ALA S 12 0.003 -1.964 -3.865 1.00 0.20 H new ATOM 0 HB2 ALA S 12 -1.374 -3.054 -4.154 1.00 0.20 H new ATOM 0 HB3 ALA S 12 -0.961 -2.562 -2.494 1.00 0.20 H new ATOM 194 N ALA S 13 1.303 -3.565 -1.158 1.00 0.15 N ATOM 195 CA ALA S 13 2.374 -3.292 -0.210 1.00 0.15 C ATOM 196 C ALA S 13 3.437 -4.368 -0.340 1.00 0.13 C ATOM 197 O ALA S 13 4.614 -4.068 -0.526 1.00 0.12 O ATOM 198 CB ALA S 13 1.851 -3.233 1.216 1.00 0.18 C ATOM 0 H ALA S 13 0.375 -3.650 -0.742 1.00 0.15 H new ATOM 0 HA ALA S 13 2.805 -2.317 -0.439 1.00 0.15 H new ATOM 0 HB1 ALA S 13 2.676 -3.028 1.898 1.00 0.18 H new ATOM 0 HB2 ALA S 13 1.107 -2.441 1.298 1.00 0.18 H new ATOM 0 HB3 ALA S 13 1.395 -4.188 1.476 1.00 0.18 H new ATOM 204 N ALA S 14 3.010 -5.624 -0.203 1.00 0.14 N ATOM 205 CA ALA S 14 3.905 -6.767 -0.343 1.00 0.15 C ATOM 206 C ALA S 14 4.894 -6.587 -1.494 1.00 0.13 C ATOM 207 O ALA S 14 6.106 -6.646 -1.286 1.00 0.14 O ATOM 208 CB ALA S 14 3.106 -8.046 -0.536 1.00 0.17 C ATOM 0 H ALA S 14 2.043 -5.873 0.006 1.00 0.14 H new ATOM 0 HA ALA S 14 4.483 -6.838 0.578 1.00 0.15 H new ATOM 0 HB1 ALA S 14 3.789 -8.889 -0.639 1.00 0.17 H new ATOM 0 HB2 ALA S 14 2.460 -8.205 0.327 1.00 0.17 H new ATOM 0 HB3 ALA S 14 2.496 -7.962 -1.435 1.00 0.17 H new ATOM 214 N GLU S 15 4.384 -6.367 -2.708 1.00 0.14 N ATOM 215 CA GLU S 15 5.220 -6.197 -3.893 1.00 0.14 C ATOM 216 C GLU S 15 6.040 -4.909 -3.867 1.00 0.12 C ATOM 217 O GLU S 15 7.041 -4.793 -4.575 1.00 0.13 O ATOM 218 CB GLU S 15 4.338 -6.213 -5.139 1.00 0.18 C ATOM 219 CG GLU S 15 3.739 -7.573 -5.426 1.00 0.31 C ATOM 220 CD GLU S 15 4.764 -8.573 -5.928 1.00 0.87 C ATOM 221 OE1 GLU S 15 5.209 -9.419 -5.125 1.00 1.13 O ATOM 222 OE2 GLU S 15 5.122 -8.507 -7.122 1.00 1.28 O ATOM 0 H GLU S 15 3.383 -6.302 -2.894 1.00 0.14 H new ATOM 0 HA GLU S 15 5.929 -7.025 -3.907 1.00 0.14 H new ATOM 0 HB2 GLU S 15 3.534 -5.487 -5.017 1.00 0.18 H new ATOM 0 HB3 GLU S 15 4.928 -5.894 -5.998 1.00 0.18 H new ATOM 0 HG2 GLU S 15 3.275 -7.960 -4.518 1.00 0.31 H new ATOM 0 HG3 GLU S 15 2.948 -7.467 -6.168 1.00 0.31 H new ATOM 229 N ALA S 16 5.634 -3.949 -3.041 1.00 0.11 N ATOM 230 CA ALA S 16 6.328 -2.668 -2.989 1.00 0.12 C ATOM 231 C ALA S 16 7.487 -2.767 -2.021 1.00 0.10 C ATOM 232 O ALA S 16 8.532 -2.137 -2.193 1.00 0.11 O ATOM 233 CB ALA S 16 5.375 -1.565 -2.561 1.00 0.14 C ATOM 0 H ALA S 16 4.839 -4.032 -2.407 1.00 0.11 H new ATOM 0 HA ALA S 16 6.706 -2.424 -3.982 1.00 0.12 H new ATOM 0 HB1 ALA S 16 5.909 -0.615 -2.527 1.00 0.14 H new ATOM 0 HB2 ALA S 16 4.555 -1.495 -3.276 1.00 0.14 H new ATOM 0 HB3 ALA S 16 4.976 -1.792 -1.572 1.00 0.14 H new ATOM 239 N LYS S 17 7.272 -3.575 -0.999 1.00 0.09 N ATOM 240 CA LYS S 17 8.271 -3.801 0.020 1.00 0.08 C ATOM 241 C LYS S 17 9.321 -4.781 -0.483 1.00 0.09 C ATOM 242 O LYS S 17 10.498 -4.678 -0.162 1.00 0.10 O ATOM 243 CB LYS S 17 7.628 -4.327 1.303 1.00 0.10 C ATOM 244 CG LYS S 17 6.908 -3.255 2.100 1.00 0.10 C ATOM 245 CD LYS S 17 7.886 -2.241 2.675 1.00 0.11 C ATOM 246 CE LYS S 17 7.178 -1.216 3.546 1.00 0.14 C ATOM 247 NZ LYS S 17 6.516 -1.848 4.721 1.00 1.35 N ATOM 0 H LYS S 17 6.403 -4.089 -0.855 1.00 0.09 H new ATOM 0 HA LYS S 17 8.754 -2.850 0.245 1.00 0.08 H new ATOM 0 HB2 LYS S 17 6.921 -5.117 1.049 1.00 0.10 H new ATOM 0 HB3 LYS S 17 8.399 -4.778 1.928 1.00 0.10 H new ATOM 0 HG2 LYS S 17 6.188 -2.746 1.460 1.00 0.10 H new ATOM 0 HG3 LYS S 17 6.344 -3.718 2.909 1.00 0.10 H new ATOM 0 HD2 LYS S 17 8.644 -2.758 3.263 1.00 0.11 H new ATOM 0 HD3 LYS S 17 8.405 -1.733 1.862 1.00 0.11 H new ATOM 0 HE2 LYS S 17 7.898 -0.473 3.891 1.00 0.14 H new ATOM 0 HE3 LYS S 17 6.434 -0.686 2.951 1.00 0.14 H new ATOM 0 HZ1 LYS S 17 6.283 -1.117 5.423 1.00 1.35 H new ATOM 0 HZ2 LYS S 17 5.644 -2.324 4.414 1.00 1.35 H new ATOM 0 HZ3 LYS S 17 7.159 -2.545 5.148 1.00 1.35 H new ATOM 261 N ASP S 18 8.885 -5.726 -1.293 1.00 0.09 N ATOM 262 CA ASP S 18 9.790 -6.723 -1.833 1.00 0.10 C ATOM 263 C ASP S 18 10.578 -6.151 -3.004 1.00 0.11 C ATOM 264 O ASP S 18 11.727 -6.498 -3.219 1.00 0.13 O ATOM 265 CB ASP S 18 9.016 -7.966 -2.276 1.00 0.11 C ATOM 266 CG ASP S 18 9.928 -9.064 -2.789 1.00 1.10 C ATOM 267 OD1 ASP S 18 10.273 -9.036 -3.989 1.00 2.14 O ATOM 268 OD2 ASP S 18 10.295 -9.951 -1.990 1.00 0.95 O ATOM 0 H ASP S 18 7.914 -5.825 -1.591 1.00 0.09 H new ATOM 0 HA ASP S 18 10.490 -7.009 -1.048 1.00 0.10 H new ATOM 0 HB2 ASP S 18 8.432 -8.345 -1.437 1.00 0.11 H new ATOM 0 HB3 ASP S 18 8.309 -7.690 -3.058 1.00 0.11 H new ATOM 273 N ASN S 19 9.993 -5.184 -3.682 1.00 0.11 N ATOM 274 CA ASN S 19 10.666 -4.636 -4.854 1.00 0.13 C ATOM 275 C ASN S 19 11.616 -3.508 -4.471 1.00 0.13 C ATOM 276 O ASN S 19 12.854 -3.671 -4.465 1.00 0.14 O ATOM 277 CB ASN S 19 9.645 -4.131 -5.872 1.00 0.14 C ATOM 278 CG ASN S 19 10.299 -3.650 -7.153 1.00 1.11 C ATOM 279 OD1 ASN S 19 11.356 -4.143 -7.547 1.00 2.00 O ATOM 280 ND2 ASN S 19 9.673 -2.682 -7.811 1.00 1.74 N ATOM 0 H ASN S 19 9.088 -4.771 -3.458 1.00 0.11 H new ATOM 0 HA ASN S 19 11.251 -5.439 -5.303 1.00 0.13 H new ATOM 0 HB2 ASN S 19 8.941 -4.930 -6.104 1.00 0.14 H new ATOM 0 HB3 ASN S 19 9.069 -3.316 -5.432 1.00 0.14 H new ATOM 0 HD21 ASN S 19 10.066 -2.318 -8.679 1.00 1.74 H new ATOM 0 HD22 ASN S 19 8.799 -2.302 -7.449 1.00 1.74 H new ATOM 287 N VAL S 20 11.027 -2.414 -4.011 1.00 0.12 N ATOM 288 CA VAL S 20 11.798 -1.248 -3.649 1.00 0.13 C ATOM 289 C VAL S 20 12.332 -1.350 -2.243 1.00 0.12 C ATOM 290 O VAL S 20 13.417 -0.863 -1.968 1.00 0.12 O ATOM 291 CB VAL S 20 10.988 0.053 -3.768 1.00 0.15 C ATOM 292 CG1 VAL S 20 11.920 1.252 -3.765 1.00 0.15 C ATOM 293 CG2 VAL S 20 10.131 0.046 -5.021 1.00 0.19 C ATOM 0 H VAL S 20 10.020 -2.315 -3.882 1.00 0.12 H new ATOM 0 HA VAL S 20 12.626 -1.214 -4.357 1.00 0.13 H new ATOM 0 HB VAL S 20 10.323 0.124 -2.907 1.00 0.15 H new ATOM 0 HG11 VAL S 20 11.335 2.168 -3.850 1.00 0.15 H new ATOM 0 HG12 VAL S 20 12.488 1.269 -2.835 1.00 0.15 H new ATOM 0 HG13 VAL S 20 12.607 1.181 -4.608 1.00 0.15 H new ATOM 0 HG21 VAL S 20 9.568 0.977 -5.082 1.00 0.19 H new ATOM 0 HG22 VAL S 20 10.770 -0.049 -5.899 1.00 0.19 H new ATOM 0 HG23 VAL S 20 9.439 -0.795 -4.983 1.00 0.19 H new ATOM 297 N HIS S 21 11.608 -2.013 -1.349 1.00 0.11 N ATOM 298 CA HIS S 21 12.080 -2.092 0.012 1.00 0.11 C ATOM 299 C HIS S 21 13.077 -3.220 0.158 1.00 0.11 C ATOM 300 O HIS S 21 13.970 -3.133 0.996 1.00 0.12 O ATOM 301 CB HIS S 21 10.943 -2.242 1.014 1.00 0.12 C ATOM 302 CG HIS S 21 11.202 -1.544 2.314 1.00 0.16 C ATOM 303 ND1 HIS S 21 11.437 -0.188 2.405 1.00 1.17 N ATOM 304 CD2 HIS S 21 11.262 -2.020 3.579 1.00 1.00 C ATOM 305 CE1 HIS S 21 11.632 0.140 3.670 1.00 0.89 C ATOM 306 NE2 HIS S 21 11.530 -0.954 4.402 1.00 0.52 N ATOM 0 H HIS S 21 10.724 -2.485 -1.539 1.00 0.11 H new ATOM 0 HA HIS S 21 12.576 -1.148 0.238 1.00 0.11 H new ATOM 0 HB2 HIS S 21 10.027 -1.848 0.575 1.00 0.12 H new ATOM 0 HB3 HIS S 21 10.775 -3.302 1.206 1.00 0.12 H new ATOM 0 HD2 HIS S 21 11.125 -3.047 3.884 1.00 1.00 H new ATOM 0 HE1 HIS S 21 11.839 1.133 4.041 1.00 0.89 H new ATOM 0 HE2 HIS S 21 11.634 -1.000 5.416 1.00 0.52 H new ATOM 315 N ASP S 22 12.951 -4.296 -0.642 1.00 0.12 N ATOM 316 CA ASP S 22 13.920 -5.354 -0.515 1.00 0.14 C ATOM 317 C ASP S 22 15.284 -4.756 -0.746 1.00 0.14 C ATOM 318 O ASP S 22 16.137 -4.814 0.144 1.00 0.15 O ATOM 319 CB ASP S 22 13.657 -6.493 -1.482 1.00 0.16 C ATOM 320 CG ASP S 22 14.591 -7.667 -1.265 1.00 0.19 C ATOM 321 OD1 ASP S 22 14.181 -8.634 -0.591 1.00 0.26 O ATOM 322 OD2 ASP S 22 15.732 -7.618 -1.770 1.00 0.24 O ATOM 0 H ASP S 22 12.222 -4.437 -1.342 1.00 0.12 H new ATOM 0 HA ASP S 22 13.853 -5.786 0.483 1.00 0.14 H new ATOM 0 HB2 ASP S 22 12.626 -6.828 -1.371 1.00 0.16 H new ATOM 0 HB3 ASP S 22 13.766 -6.130 -2.504 1.00 0.16 H new ATOM 327 N LYS S 23 15.524 -4.160 -1.927 1.00 0.14 N ATOM 328 CA LYS S 23 16.807 -3.519 -2.160 1.00 0.16 C ATOM 329 C LYS S 23 17.110 -2.430 -1.135 1.00 0.12 C ATOM 330 O LYS S 23 18.255 -2.289 -0.713 1.00 0.14 O ATOM 331 CB LYS S 23 16.828 -2.922 -3.569 1.00 0.20 C ATOM 332 CG LYS S 23 15.561 -2.156 -3.917 1.00 0.28 C ATOM 333 CD LYS S 23 15.772 -0.652 -3.852 1.00 0.71 C ATOM 334 CE LYS S 23 16.031 -0.064 -5.230 1.00 0.31 C ATOM 335 NZ LYS S 23 15.006 -0.498 -6.220 1.00 0.74 N ATOM 0 H LYS S 23 14.865 -4.114 -2.704 1.00 0.14 H new ATOM 0 HA LYS S 23 17.579 -4.282 -2.058 1.00 0.16 H new ATOM 0 HB2 LYS S 23 17.685 -2.254 -3.660 1.00 0.20 H new ATOM 0 HB3 LYS S 23 16.970 -3.724 -4.294 1.00 0.20 H new ATOM 0 HG2 LYS S 23 15.233 -2.434 -4.919 1.00 0.28 H new ATOM 0 HG3 LYS S 23 14.764 -2.441 -3.230 1.00 0.28 H new ATOM 0 HD2 LYS S 23 14.893 -0.179 -3.413 1.00 0.71 H new ATOM 0 HD3 LYS S 23 16.614 -0.430 -3.197 1.00 0.71 H new ATOM 0 HE2 LYS S 23 16.036 1.024 -5.166 1.00 0.31 H new ATOM 0 HE3 LYS S 23 17.020 -0.367 -5.574 1.00 0.31 H new ATOM 0 HZ1 LYS S 23 14.919 0.220 -6.967 1.00 0.74 H new ATOM 0 HZ2 LYS S 23 15.293 -1.404 -6.643 1.00 0.74 H new ATOM 0 HZ3 LYS S 23 14.089 -0.614 -5.743 1.00 0.74 H new ATOM 349 N ILE S 24 16.103 -1.660 -0.721 1.00 0.09 N ATOM 350 CA ILE S 24 16.331 -0.590 0.235 1.00 0.08 C ATOM 351 C ILE S 24 16.907 -1.097 1.551 1.00 0.09 C ATOM 352 O ILE S 24 18.041 -0.772 1.889 1.00 0.10 O ATOM 353 CB ILE S 24 15.031 0.186 0.529 1.00 0.09 C ATOM 354 CG1 ILE S 24 14.694 1.143 -0.614 1.00 0.09 C ATOM 355 CG2 ILE S 24 15.166 0.960 1.816 1.00 0.12 C ATOM 356 CD1 ILE S 24 13.316 1.775 -0.495 1.00 0.11 C ATOM 0 H ILE S 24 15.136 -1.759 -1.031 1.00 0.09 H new ATOM 0 HA ILE S 24 17.060 0.074 -0.230 1.00 0.08 H new ATOM 0 HB ILE S 24 14.221 -0.538 0.626 1.00 0.09 H new ATOM 0 HG12 ILE S 24 15.445 1.933 -0.648 1.00 0.09 H new ATOM 0 HG13 ILE S 24 14.756 0.603 -1.559 1.00 0.09 H new ATOM 0 HG21 ILE S 24 14.242 1.504 2.012 1.00 0.12 H new ATOM 0 HG22 ILE S 24 15.363 0.270 2.637 1.00 0.12 H new ATOM 0 HG23 ILE S 24 15.991 1.667 1.731 1.00 0.12 H new ATOM 0 HD11 ILE S 24 13.147 2.442 -1.341 1.00 0.11 H new ATOM 0 HD12 ILE S 24 12.556 0.993 -0.492 1.00 0.11 H new ATOM 0 HD13 ILE S 24 13.255 2.344 0.433 1.00 0.11 H new ATOM 363 N GLN S 25 16.131 -1.892 2.292 1.00 0.10 N ATOM 364 CA GLN S 25 16.598 -2.417 3.575 1.00 0.13 C ATOM 365 C GLN S 25 18.087 -2.718 3.482 1.00 0.14 C ATOM 366 O GLN S 25 18.893 -2.267 4.296 1.00 0.15 O ATOM 367 CB GLN S 25 15.828 -3.689 3.954 1.00 0.14 C ATOM 368 CG GLN S 25 14.318 -3.503 4.024 1.00 0.14 C ATOM 369 CD GLN S 25 13.651 -4.520 4.931 1.00 0.34 C ATOM 370 OE1 GLN S 25 12.566 -4.114 5.581 1.00 1.19 O flip ATOM 371 NE2 GLN S 25 14.108 -5.658 5.051 1.00 1.09 N flip ATOM 0 H GLN S 25 15.189 -2.183 2.030 1.00 0.10 H new ATOM 0 HA GLN S 25 16.422 -1.670 4.349 1.00 0.13 H new ATOM 0 HB2 GLN S 25 16.054 -4.468 3.226 1.00 0.14 H new ATOM 0 HB3 GLN S 25 16.185 -4.043 4.921 1.00 0.14 H new ATOM 0 HG2 GLN S 25 14.095 -2.498 4.383 1.00 0.14 H new ATOM 0 HG3 GLN S 25 13.898 -3.584 3.021 1.00 0.14 H new ATOM 0 HE21 GLN S 25 14.944 -5.929 4.533 1.00 1.09 H new ATOM 0 HE22 GLN S 25 13.650 -6.329 5.668 1.00 1.09 H new ATOM 380 N GLU S 26 18.417 -3.499 2.478 1.00 0.14 N ATOM 381 CA GLU S 26 19.805 -3.848 2.219 1.00 0.16 C ATOM 382 C GLU S 26 20.688 -2.586 2.110 1.00 0.15 C ATOM 383 O GLU S 26 21.571 -2.368 2.940 1.00 0.17 O ATOM 384 CB GLU S 26 19.913 -4.674 0.936 1.00 0.17 C ATOM 385 CG GLU S 26 19.103 -5.961 0.968 1.00 0.71 C ATOM 386 CD GLU S 26 19.537 -6.897 2.079 1.00 1.33 C ATOM 387 OE1 GLU S 26 20.432 -7.734 1.835 1.00 1.09 O ATOM 388 OE2 GLU S 26 18.983 -6.792 3.194 1.00 2.39 O ATOM 0 H GLU S 26 17.748 -3.907 1.825 1.00 0.14 H new ATOM 0 HA GLU S 26 20.163 -4.442 3.059 1.00 0.16 H new ATOM 0 HB2 GLU S 26 19.581 -4.067 0.094 1.00 0.17 H new ATOM 0 HB3 GLU S 26 20.960 -4.918 0.759 1.00 0.17 H new ATOM 0 HG2 GLU S 26 18.048 -5.719 1.094 1.00 0.71 H new ATOM 0 HG3 GLU S 26 19.201 -6.471 0.010 1.00 0.71 H new ATOM 395 N LEU S 27 20.438 -1.765 1.087 1.00 0.14 N ATOM 396 CA LEU S 27 21.223 -0.538 0.838 1.00 0.14 C ATOM 397 C LEU S 27 20.661 0.760 1.445 1.00 0.12 C ATOM 398 O LEU S 27 21.306 1.431 2.251 1.00 0.13 O ATOM 399 CB LEU S 27 21.347 -0.303 -0.663 1.00 0.15 C ATOM 400 CG LEU S 27 21.966 -1.441 -1.472 1.00 0.20 C ATOM 401 CD1 LEU S 27 20.904 -2.450 -1.870 1.00 0.47 C ATOM 402 CD2 LEU S 27 22.670 -0.891 -2.703 1.00 0.61 C ATOM 0 H LEU S 27 19.693 -1.924 0.409 1.00 0.14 H new ATOM 0 HA LEU S 27 22.175 -0.733 1.331 1.00 0.14 H new ATOM 0 HB2 LEU S 27 20.353 -0.100 -1.062 1.00 0.15 H new ATOM 0 HB3 LEU S 27 21.944 0.595 -0.822 1.00 0.15 H new ATOM 0 HG LEU S 27 22.703 -1.949 -0.850 1.00 0.20 H new ATOM 0 HD11 LEU S 27 21.363 -3.254 -2.446 1.00 0.47 H new ATOM 0 HD12 LEU S 27 20.441 -2.864 -0.974 1.00 0.47 H new ATOM 0 HD13 LEU S 27 20.144 -1.958 -2.476 1.00 0.47 H new ATOM 0 HD21 LEU S 27 23.107 -1.713 -3.270 1.00 0.61 H new ATOM 0 HD22 LEU S 27 21.951 -0.361 -3.327 1.00 0.61 H new ATOM 0 HD23 LEU S 27 23.458 -0.204 -2.395 1.00 0.61 H new ATOM 414 N LYS S 28 19.442 1.079 1.023 1.00 0.11 N ATOM 415 CA LYS S 28 18.741 2.340 1.318 1.00 0.11 C ATOM 416 C LYS S 28 18.040 2.448 2.677 1.00 0.12 C ATOM 417 O LYS S 28 17.557 3.528 3.014 1.00 0.14 O ATOM 418 CB LYS S 28 17.703 2.583 0.233 1.00 0.12 C ATOM 419 CG LYS S 28 18.274 2.720 -1.161 1.00 0.14 C ATOM 420 CD LYS S 28 18.288 1.383 -1.882 1.00 0.13 C ATOM 421 CE LYS S 28 18.793 1.521 -3.309 1.00 0.21 C ATOM 422 NZ LYS S 28 19.040 0.195 -3.941 1.00 1.31 N ATOM 0 H LYS S 28 18.888 0.448 0.444 1.00 0.11 H new ATOM 0 HA LYS S 28 19.534 3.088 1.350 1.00 0.11 H new ATOM 0 HB2 LYS S 28 16.989 1.760 0.240 1.00 0.12 H new ATOM 0 HB3 LYS S 28 17.148 3.489 0.475 1.00 0.12 H new ATOM 0 HG2 LYS S 28 17.683 3.437 -1.730 1.00 0.14 H new ATOM 0 HG3 LYS S 28 19.288 3.116 -1.104 1.00 0.14 H new ATOM 0 HD2 LYS S 28 18.921 0.682 -1.338 1.00 0.13 H new ATOM 0 HD3 LYS S 28 17.282 0.963 -1.891 1.00 0.13 H new ATOM 0 HE2 LYS S 28 18.064 2.075 -3.900 1.00 0.21 H new ATOM 0 HE3 LYS S 28 19.715 2.103 -3.313 1.00 0.21 H new ATOM 0 HZ1 LYS S 28 18.602 0.173 -4.884 1.00 1.31 H new ATOM 0 HZ2 LYS S 28 20.064 0.039 -4.031 1.00 1.31 H new ATOM 0 HZ3 LYS S 28 18.626 -0.554 -3.350 1.00 1.31 H new ATOM 436 N ASP S 29 17.943 1.360 3.427 1.00 0.12 N ATOM 437 CA ASP S 29 17.174 1.336 4.684 1.00 0.14 C ATOM 438 C ASP S 29 17.198 2.641 5.499 1.00 0.17 C ATOM 439 O ASP S 29 16.289 2.866 6.299 1.00 0.19 O ATOM 440 CB ASP S 29 17.684 0.206 5.577 1.00 0.16 C ATOM 441 CG ASP S 29 19.127 0.408 5.998 1.00 1.17 C ATOM 442 OD1 ASP S 29 20.030 0.065 5.207 1.00 2.17 O ATOM 443 OD2 ASP S 29 19.353 0.908 7.120 1.00 1.10 O ATOM 0 H ASP S 29 18.387 0.472 3.193 1.00 0.12 H new ATOM 0 HA ASP S 29 16.140 1.188 4.374 1.00 0.14 H new ATOM 0 HB2 ASP S 29 17.056 0.137 6.465 1.00 0.16 H new ATOM 0 HB3 ASP S 29 17.592 -0.742 5.047 1.00 0.16 H new ATOM 448 N ASP S 30 18.200 3.498 5.328 1.00 0.18 N ATOM 449 CA ASP S 30 18.230 4.742 6.102 1.00 0.21 C ATOM 450 C ASP S 30 17.481 5.879 5.389 1.00 0.22 C ATOM 451 O ASP S 30 16.384 6.269 5.787 1.00 0.23 O ATOM 452 CB ASP S 30 19.678 5.161 6.370 1.00 0.23 C ATOM 453 CG ASP S 30 19.770 6.419 7.211 1.00 1.12 C ATOM 454 OD1 ASP S 30 19.576 6.327 8.441 1.00 1.04 O ATOM 455 OD2 ASP S 30 20.039 7.496 6.638 1.00 2.14 O ATOM 0 H ASP S 30 18.980 3.365 4.684 1.00 0.18 H new ATOM 0 HA ASP S 30 17.723 4.551 7.048 1.00 0.21 H new ATOM 0 HB2 ASP S 30 20.200 4.350 6.877 1.00 0.23 H new ATOM 0 HB3 ASP S 30 20.188 5.324 5.420 1.00 0.23 H new ATOM 460 N VAL S 31 18.106 6.401 4.334 1.00 0.21 N ATOM 461 CA VAL S 31 17.524 7.494 3.539 1.00 0.23 C ATOM 462 C VAL S 31 16.670 7.004 2.365 1.00 0.21 C ATOM 463 O VAL S 31 15.489 7.333 2.260 1.00 0.23 O ATOM 464 CB VAL S 31 18.632 8.415 2.989 1.00 0.24 C ATOM 465 CG1 VAL S 31 19.073 9.407 4.054 1.00 1.32 C ATOM 466 CG2 VAL S 31 19.820 7.595 2.498 1.00 1.26 C ATOM 0 H VAL S 31 19.019 6.086 4.005 1.00 0.21 H new ATOM 0 HA VAL S 31 16.872 8.039 4.221 1.00 0.23 H new ATOM 0 HB VAL S 31 18.228 8.971 2.143 1.00 0.24 H new ATOM 0 HG11 VAL S 31 19.855 10.050 3.651 1.00 1.32 H new ATOM 0 HG12 VAL S 31 18.222 10.017 4.357 1.00 1.32 H new ATOM 0 HG13 VAL S 31 19.458 8.866 4.918 1.00 1.32 H new ATOM 0 HG21 VAL S 31 20.590 8.264 2.114 1.00 1.26 H new ATOM 0 HG22 VAL S 31 20.226 7.011 3.324 1.00 1.26 H new ATOM 0 HG23 VAL S 31 19.495 6.923 1.704 1.00 1.26 H new ATOM 470 N GLY S 32 17.292 6.234 1.490 1.00 0.19 N ATOM 471 CA GLY S 32 16.600 5.706 0.324 1.00 0.18 C ATOM 472 C GLY S 32 15.320 4.973 0.697 1.00 0.17 C ATOM 473 O GLY S 32 14.475 4.701 -0.155 1.00 0.18 O ATOM 0 H GLY S 32 18.272 5.960 1.563 1.00 0.19 H new ATOM 0 HA2 GLY S 32 16.363 6.524 -0.357 1.00 0.18 H new ATOM 0 HA3 GLY S 32 17.262 5.027 -0.212 1.00 0.18 H new ATOM 477 N ASN S 33 15.201 4.643 1.980 1.00 0.18 N ATOM 478 CA ASN S 33 14.040 3.927 2.512 1.00 0.19 C ATOM 479 C ASN S 33 12.712 4.589 2.171 1.00 0.23 C ATOM 480 O ASN S 33 11.652 4.052 2.497 1.00 0.26 O ATOM 481 CB ASN S 33 14.165 3.774 4.026 1.00 0.23 C ATOM 482 CG ASN S 33 13.937 5.078 4.762 1.00 1.14 C ATOM 483 OD1 ASN S 33 14.206 6.158 4.236 1.00 2.05 O ATOM 484 ND2 ASN S 33 13.438 4.986 5.989 1.00 1.79 N ATOM 0 H ASN S 33 15.906 4.864 2.683 1.00 0.18 H new ATOM 0 HA ASN S 33 14.037 2.949 2.032 1.00 0.19 H new ATOM 0 HB2 ASN S 33 13.445 3.034 4.374 1.00 0.23 H new ATOM 0 HB3 ASN S 33 15.157 3.392 4.269 1.00 0.23 H new ATOM 0 HD21 ASN S 33 13.264 5.831 6.533 1.00 1.79 H new ATOM 0 HD22 ASN S 33 13.229 4.071 6.387 1.00 1.79 H new ATOM 491 N LYS S 34 12.751 5.739 1.523 1.00 0.25 N ATOM 492 CA LYS S 34 11.526 6.416 1.144 1.00 0.30 C ATOM 493 C LYS S 34 11.018 5.873 -0.183 1.00 0.28 C ATOM 494 O LYS S 34 9.815 5.713 -0.380 1.00 0.43 O ATOM 495 CB LYS S 34 11.741 7.921 1.059 1.00 0.35 C ATOM 496 CG LYS S 34 10.518 8.662 0.559 1.00 0.71 C ATOM 497 CD LYS S 34 9.309 8.428 1.450 1.00 0.43 C ATOM 498 CE LYS S 34 8.167 9.364 1.092 1.00 0.74 C ATOM 499 NZ LYS S 34 8.564 10.795 1.210 1.00 1.04 N ATOM 0 H LYS S 34 13.609 6.219 1.251 1.00 0.25 H new ATOM 0 HA LYS S 34 10.776 6.227 1.911 1.00 0.30 H new ATOM 0 HB2 LYS S 34 12.013 8.301 2.044 1.00 0.35 H new ATOM 0 HB3 LYS S 34 12.581 8.126 0.395 1.00 0.35 H new ATOM 0 HG2 LYS S 34 10.734 9.729 0.513 1.00 0.71 H new ATOM 0 HG3 LYS S 34 10.288 8.339 -0.457 1.00 0.71 H new ATOM 0 HD2 LYS S 34 8.978 7.394 1.353 1.00 0.43 H new ATOM 0 HD3 LYS S 34 9.590 8.576 2.493 1.00 0.43 H new ATOM 0 HE2 LYS S 34 7.837 9.162 0.073 1.00 0.74 H new ATOM 0 HE3 LYS S 34 7.318 9.168 1.747 1.00 0.74 H new ATOM 0 HZ1 LYS S 34 7.715 11.381 1.346 1.00 1.04 H new ATOM 0 HZ2 LYS S 34 9.200 10.913 2.025 1.00 1.04 H new ATOM 0 HZ3 LYS S 34 9.054 11.092 0.342 1.00 1.04 H new ATOM 513 N ALA S 35 11.955 5.584 -1.079 1.00 0.19 N ATOM 514 CA ALA S 35 11.639 5.057 -2.400 1.00 0.19 C ATOM 515 C ALA S 35 10.514 4.023 -2.358 1.00 0.16 C ATOM 516 O ALA S 35 9.680 3.980 -3.264 1.00 0.18 O ATOM 517 CB ALA S 35 12.890 4.466 -3.030 1.00 0.24 C ATOM 0 H ALA S 35 12.953 5.708 -0.910 1.00 0.19 H new ATOM 0 HA ALA S 35 11.281 5.885 -3.012 1.00 0.19 H new ATOM 0 HB1 ALA S 35 12.649 4.073 -4.018 1.00 0.24 H new ATOM 0 HB2 ALA S 35 13.651 5.241 -3.123 1.00 0.24 H new ATOM 0 HB3 ALA S 35 13.268 3.660 -2.401 1.00 0.24 H new ATOM 523 N ALA S 36 10.484 3.193 -1.317 1.00 0.12 N ATOM 524 CA ALA S 36 9.436 2.184 -1.201 1.00 0.13 C ATOM 525 C ALA S 36 8.101 2.853 -0.900 1.00 0.21 C ATOM 526 O ALA S 36 7.178 2.798 -1.714 1.00 0.59 O ATOM 527 CB ALA S 36 9.785 1.155 -0.127 1.00 0.20 C ATOM 0 H ALA S 36 11.161 3.198 -0.554 1.00 0.12 H new ATOM 0 HA ALA S 36 9.355 1.655 -2.151 1.00 0.13 H new ATOM 0 HB1 ALA S 36 8.988 0.414 -0.060 1.00 0.20 H new ATOM 0 HB2 ALA S 36 10.720 0.660 -0.388 1.00 0.20 H new ATOM 0 HB3 ALA S 36 9.896 1.656 0.835 1.00 0.20 H new ATOM 533 N GLU S 37 7.996 3.470 0.277 1.00 0.32 N ATOM 534 CA GLU S 37 6.786 4.186 0.672 1.00 0.32 C ATOM 535 C GLU S 37 6.257 5.081 -0.447 1.00 0.23 C ATOM 536 O GLU S 37 5.081 5.449 -0.446 1.00 0.21 O ATOM 537 CB GLU S 37 7.055 5.026 1.921 1.00 0.42 C ATOM 538 CG GLU S 37 7.537 4.209 3.111 1.00 0.46 C ATOM 539 CD GLU S 37 7.637 5.034 4.379 1.00 1.23 C ATOM 540 OE1 GLU S 37 8.748 5.513 4.688 1.00 2.24 O ATOM 541 OE2 GLU S 37 6.605 5.202 5.060 1.00 1.13 O ATOM 0 H GLU S 37 8.739 3.487 0.976 1.00 0.32 H new ATOM 0 HA GLU S 37 6.023 3.438 0.888 1.00 0.32 H new ATOM 0 HB2 GLU S 37 7.801 5.784 1.685 1.00 0.42 H new ATOM 0 HB3 GLU S 37 6.142 5.553 2.198 1.00 0.42 H new ATOM 0 HG2 GLU S 37 6.854 3.376 3.276 1.00 0.46 H new ATOM 0 HG3 GLU S 37 8.513 3.781 2.882 1.00 0.46 H new ATOM 548 N VAL S 38 7.116 5.432 -1.400 1.00 0.25 N ATOM 549 CA VAL S 38 6.705 6.286 -2.505 1.00 0.25 C ATOM 550 C VAL S 38 5.803 5.519 -3.466 1.00 0.21 C ATOM 551 O VAL S 38 4.707 5.970 -3.802 1.00 0.18 O ATOM 552 CB VAL S 38 7.917 6.834 -3.282 1.00 0.36 C ATOM 553 CG1 VAL S 38 7.462 7.615 -4.504 1.00 0.39 C ATOM 554 CG2 VAL S 38 8.773 7.703 -2.378 1.00 0.45 C ATOM 0 H VAL S 38 8.093 5.140 -1.428 1.00 0.25 H new ATOM 0 HA VAL S 38 6.159 7.126 -2.075 1.00 0.25 H new ATOM 0 HB VAL S 38 8.519 5.992 -3.623 1.00 0.36 H new ATOM 0 HG11 VAL S 38 8.333 7.994 -5.039 1.00 0.39 H new ATOM 0 HG12 VAL S 38 6.889 6.961 -5.161 1.00 0.39 H new ATOM 0 HG13 VAL S 38 6.838 8.451 -4.190 1.00 0.39 H new ATOM 0 HG21 VAL S 38 9.626 8.083 -2.940 1.00 0.45 H new ATOM 0 HG22 VAL S 38 8.179 8.539 -2.009 1.00 0.45 H new ATOM 0 HG23 VAL S 38 9.129 7.111 -1.535 1.00 0.45 H new ATOM 558 N ARG S 39 6.287 4.367 -3.926 1.00 0.25 N ATOM 559 CA ARG S 39 5.519 3.530 -4.843 1.00 0.30 C ATOM 560 C ARG S 39 4.110 3.288 -4.306 1.00 0.31 C ATOM 561 O ARG S 39 3.140 3.271 -5.066 1.00 0.37 O ATOM 562 CB ARG S 39 6.255 2.201 -5.090 1.00 0.41 C ATOM 563 CG ARG S 39 5.471 0.946 -4.723 1.00 0.53 C ATOM 564 CD ARG S 39 4.442 0.583 -5.785 1.00 0.36 C ATOM 565 NE ARG S 39 5.023 0.537 -7.124 1.00 0.63 N ATOM 566 CZ ARG S 39 4.340 0.196 -8.212 1.00 0.88 C ATOM 567 NH1 ARG S 39 3.058 -0.136 -8.119 1.00 1.02 N ATOM 568 NH2 ARG S 39 4.937 0.184 -9.396 1.00 1.24 N ATOM 0 H ARG S 39 7.204 3.994 -3.680 1.00 0.25 H new ATOM 0 HA ARG S 39 5.424 4.052 -5.795 1.00 0.30 H new ATOM 0 HB2 ARG S 39 6.526 2.145 -6.144 1.00 0.41 H new ATOM 0 HB3 ARG S 39 7.185 2.208 -4.521 1.00 0.41 H new ATOM 0 HG2 ARG S 39 6.162 0.114 -4.589 1.00 0.53 H new ATOM 0 HG3 ARG S 39 4.968 1.100 -3.768 1.00 0.53 H new ATOM 0 HD2 ARG S 39 4.004 -0.386 -5.548 1.00 0.36 H new ATOM 0 HD3 ARG S 39 3.632 1.312 -5.767 1.00 0.36 H new ATOM 0 HE ARG S 39 6.008 0.780 -7.230 1.00 0.63 H new ATOM 0 HH11 ARG S 39 2.594 -0.130 -7.211 1.00 1.02 H new ATOM 0 HH12 ARG S 39 2.537 -0.397 -8.956 1.00 1.02 H new ATOM 0 HH21 ARG S 39 5.922 0.437 -9.473 1.00 1.24 H new ATOM 0 HH22 ARG S 39 4.411 -0.078 -10.230 1.00 1.24 H new ATOM 582 N ASP S 40 4.000 3.114 -2.994 1.00 0.31 N ATOM 583 CA ASP S 40 2.709 2.866 -2.367 1.00 0.37 C ATOM 584 C ASP S 40 1.889 4.150 -2.266 1.00 0.32 C ATOM 585 O ASP S 40 0.667 4.106 -2.132 1.00 0.39 O ATOM 586 CB ASP S 40 2.904 2.254 -0.979 1.00 0.46 C ATOM 587 CG ASP S 40 1.588 1.937 -0.295 1.00 0.57 C ATOM 588 OD1 ASP S 40 1.040 2.831 0.382 1.00 0.54 O ATOM 589 OD2 ASP S 40 1.108 0.793 -0.437 1.00 0.71 O ATOM 0 H ASP S 40 4.787 3.140 -2.346 1.00 0.31 H new ATOM 0 HA ASP S 40 2.160 2.162 -2.993 1.00 0.37 H new ATOM 0 HB2 ASP S 40 3.493 1.341 -1.067 1.00 0.46 H new ATOM 0 HB3 ASP S 40 3.476 2.944 -0.358 1.00 0.46 H new ATOM 594 N ALA S 41 2.568 5.292 -2.319 1.00 0.24 N ATOM 595 CA ALA S 41 1.895 6.583 -2.238 1.00 0.24 C ATOM 596 C ALA S 41 0.909 6.749 -3.390 1.00 0.25 C ATOM 597 O ALA S 41 -0.282 6.979 -3.175 1.00 0.28 O ATOM 598 CB ALA S 41 2.912 7.714 -2.242 1.00 0.26 C ATOM 0 H ALA S 41 3.582 5.349 -2.417 1.00 0.24 H new ATOM 0 HA ALA S 41 1.338 6.621 -1.302 1.00 0.24 H new ATOM 0 HB1 ALA S 41 2.393 8.670 -2.181 1.00 0.26 H new ATOM 0 HB2 ALA S 41 3.578 7.607 -1.386 1.00 0.26 H new ATOM 0 HB3 ALA S 41 3.495 7.676 -3.162 1.00 0.26 H new ATOM 604 N VAL S 42 1.418 6.632 -4.612 1.00 0.25 N ATOM 605 CA VAL S 42 0.591 6.760 -5.808 1.00 0.29 C ATOM 606 C VAL S 42 -0.495 5.690 -5.845 1.00 0.29 C ATOM 607 O VAL S 42 -1.663 5.973 -6.122 1.00 0.29 O ATOM 608 CB VAL S 42 1.440 6.648 -7.084 1.00 0.34 C ATOM 609 CG1 VAL S 42 2.170 7.953 -7.355 1.00 0.36 C ATOM 610 CG2 VAL S 42 2.428 5.497 -6.975 1.00 0.35 C ATOM 0 H VAL S 42 2.403 6.448 -4.801 1.00 0.25 H new ATOM 0 HA VAL S 42 0.126 7.745 -5.768 1.00 0.29 H new ATOM 0 HB VAL S 42 0.772 6.446 -7.921 1.00 0.34 H new ATOM 0 HG11 VAL S 42 2.766 7.855 -8.262 1.00 0.36 H new ATOM 0 HG12 VAL S 42 1.444 8.756 -7.483 1.00 0.36 H new ATOM 0 HG13 VAL S 42 2.824 8.185 -6.515 1.00 0.36 H new ATOM 0 HG21 VAL S 42 3.018 5.436 -7.889 1.00 0.35 H new ATOM 0 HG22 VAL S 42 3.090 5.665 -6.126 1.00 0.35 H new ATOM 0 HG23 VAL S 42 1.884 4.563 -6.832 1.00 0.35 H new ATOM 614 N SER S 43 -0.091 4.460 -5.562 1.00 0.30 N ATOM 615 CA SER S 43 -1.019 3.335 -5.550 1.00 0.32 C ATOM 616 C SER S 43 -2.208 3.660 -4.651 1.00 0.28 C ATOM 617 O SER S 43 -3.364 3.527 -5.053 1.00 0.27 O ATOM 618 CB SER S 43 -0.320 2.062 -5.066 1.00 0.34 C ATOM 619 OG SER S 43 0.017 2.152 -3.693 1.00 1.24 O ATOM 0 H SER S 43 0.873 4.214 -5.337 1.00 0.30 H new ATOM 0 HA SER S 43 -1.374 3.162 -6.566 1.00 0.32 H new ATOM 0 HB2 SER S 43 -0.971 1.203 -5.228 1.00 0.34 H new ATOM 0 HB3 SER S 43 0.582 1.893 -5.654 1.00 0.34 H new ATOM 0 HG SER S 43 0.298 1.272 -3.367 1.00 1.24 H new ATOM 625 N SER S 44 -1.901 4.080 -3.427 1.00 0.27 N ATOM 626 CA SER S 44 -2.921 4.451 -2.451 1.00 0.25 C ATOM 627 C SER S 44 -3.951 5.403 -3.055 1.00 0.22 C ATOM 628 O SER S 44 -5.145 5.285 -2.783 1.00 0.21 O ATOM 629 CB SER S 44 -2.271 5.098 -1.226 1.00 0.26 C ATOM 630 OG SER S 44 -3.247 5.495 -0.279 1.00 1.31 O ATOM 0 H SER S 44 -0.944 4.172 -3.085 1.00 0.27 H new ATOM 0 HA SER S 44 -3.437 3.540 -2.148 1.00 0.25 H new ATOM 0 HB2 SER S 44 -1.578 4.395 -0.765 1.00 0.26 H new ATOM 0 HB3 SER S 44 -1.687 5.965 -1.536 1.00 0.26 H new ATOM 0 HG SER S 44 -2.805 5.904 0.494 1.00 1.31 H new ATOM 636 N THR S 45 -3.487 6.344 -3.877 1.00 0.22 N ATOM 637 CA THR S 45 -4.381 7.307 -4.516 1.00 0.22 C ATOM 638 C THR S 45 -5.447 6.579 -5.325 1.00 0.21 C ATOM 639 O THR S 45 -6.609 6.990 -5.366 1.00 0.19 O ATOM 640 CB THR S 45 -3.608 8.268 -5.441 1.00 0.26 C ATOM 641 OG1 THR S 45 -2.538 8.887 -4.718 1.00 0.74 O ATOM 642 CG2 THR S 45 -4.529 9.341 -6.004 1.00 0.81 C ATOM 0 H THR S 45 -2.502 6.459 -4.115 1.00 0.22 H new ATOM 0 HA THR S 45 -4.852 7.892 -3.726 1.00 0.22 H new ATOM 0 HB THR S 45 -3.203 7.688 -6.270 1.00 0.26 H new ATOM 0 HG1 THR S 45 -2.050 9.495 -5.312 1.00 0.74 H new ATOM 0 HG21 THR S 45 -3.959 10.006 -6.653 1.00 0.81 H new ATOM 0 HG22 THR S 45 -5.328 8.871 -6.578 1.00 0.81 H new ATOM 0 HG23 THR S 45 -4.961 9.916 -5.185 1.00 0.81 H new ATOM 650 N VAL S 46 -5.035 5.487 -5.958 1.00 0.24 N ATOM 651 CA VAL S 46 -5.944 4.675 -6.756 1.00 0.25 C ATOM 652 C VAL S 46 -6.825 3.838 -5.835 1.00 0.23 C ATOM 653 O VAL S 46 -8.047 3.984 -5.822 1.00 0.21 O ATOM 654 CB VAL S 46 -5.177 3.745 -7.715 1.00 0.30 C ATOM 655 CG1 VAL S 46 -6.142 2.984 -8.610 1.00 0.34 C ATOM 656 CG2 VAL S 46 -4.180 4.541 -8.546 1.00 0.32 C ATOM 0 H VAL S 46 -4.075 5.143 -5.934 1.00 0.24 H new ATOM 0 HA VAL S 46 -6.559 5.348 -7.354 1.00 0.25 H new ATOM 0 HB VAL S 46 -4.622 3.019 -7.121 1.00 0.30 H new ATOM 0 HG11 VAL S 46 -5.580 2.333 -9.280 1.00 0.34 H new ATOM 0 HG12 VAL S 46 -6.811 2.382 -7.995 1.00 0.34 H new ATOM 0 HG13 VAL S 46 -6.728 3.691 -9.198 1.00 0.34 H new ATOM 0 HG21 VAL S 46 -3.647 3.868 -9.218 1.00 0.32 H new ATOM 0 HG22 VAL S 46 -4.711 5.292 -9.131 1.00 0.32 H new ATOM 0 HG23 VAL S 46 -3.467 5.034 -7.885 1.00 0.32 H new ATOM 660 N GLU S 47 -6.181 2.948 -5.083 1.00 0.24 N ATOM 661 CA GLU S 47 -6.860 2.087 -4.117 1.00 0.25 C ATOM 662 C GLU S 47 -7.946 2.827 -3.329 1.00 0.19 C ATOM 663 O GLU S 47 -8.880 2.208 -2.812 1.00 0.18 O ATOM 664 CB GLU S 47 -5.849 1.481 -3.150 1.00 0.30 C ATOM 665 CG GLU S 47 -5.256 0.178 -3.643 1.00 0.41 C ATOM 666 CD GLU S 47 -4.430 0.346 -4.903 1.00 1.37 C ATOM 667 OE1 GLU S 47 -4.996 0.208 -6.008 1.00 2.44 O ATOM 668 OE2 GLU S 47 -3.216 0.618 -4.786 1.00 1.32 O ATOM 0 H GLU S 47 -5.172 2.803 -5.126 1.00 0.24 H new ATOM 0 HA GLU S 47 -7.350 1.298 -4.687 1.00 0.25 H new ATOM 0 HB2 GLU S 47 -5.045 2.197 -2.980 1.00 0.30 H new ATOM 0 HB3 GLU S 47 -6.333 1.311 -2.188 1.00 0.30 H new ATOM 0 HG2 GLU S 47 -4.631 -0.251 -2.859 1.00 0.41 H new ATOM 0 HG3 GLU S 47 -6.060 -0.532 -3.834 1.00 0.41 H new ATOM 675 N SER S 48 -7.857 4.150 -3.280 1.00 0.17 N ATOM 676 CA SER S 48 -8.824 4.932 -2.521 1.00 0.16 C ATOM 677 C SER S 48 -10.055 5.258 -3.355 1.00 0.17 C ATOM 678 O SER S 48 -11.174 4.884 -3.002 1.00 0.19 O ATOM 679 CB SER S 48 -8.187 6.223 -2.003 1.00 0.20 C ATOM 680 OG SER S 48 -7.083 5.950 -1.158 1.00 1.00 O ATOM 0 H SER S 48 -7.136 4.698 -3.750 1.00 0.17 H new ATOM 0 HA SER S 48 -9.140 4.326 -1.672 1.00 0.16 H new ATOM 0 HB2 SER S 48 -7.861 6.833 -2.845 1.00 0.20 H new ATOM 0 HB3 SER S 48 -8.930 6.804 -1.457 1.00 0.20 H new ATOM 0 HG SER S 48 -6.370 5.524 -1.678 1.00 1.00 H new ATOM 686 N ILE S 49 -9.843 5.960 -4.459 1.00 0.18 N ATOM 687 CA ILE S 49 -10.939 6.332 -5.343 1.00 0.23 C ATOM 688 C ILE S 49 -11.676 5.109 -5.864 1.00 0.21 C ATOM 689 O ILE S 49 -12.794 5.210 -6.365 1.00 0.25 O ATOM 690 CB ILE S 49 -10.468 7.171 -6.541 1.00 0.30 C ATOM 691 CG1 ILE S 49 -9.205 6.570 -7.167 1.00 0.29 C ATOM 692 CG2 ILE S 49 -10.240 8.610 -6.115 1.00 0.34 C ATOM 693 CD1 ILE S 49 -9.472 5.355 -8.036 1.00 0.32 C ATOM 0 H ILE S 49 -8.925 6.283 -4.764 1.00 0.18 H new ATOM 0 HA ILE S 49 -11.614 6.936 -4.737 1.00 0.23 H new ATOM 0 HB ILE S 49 -11.248 7.160 -7.302 1.00 0.30 H new ATOM 0 HG12 ILE S 49 -8.710 7.333 -7.767 1.00 0.29 H new ATOM 0 HG13 ILE S 49 -8.513 6.292 -6.372 1.00 0.29 H new ATOM 0 HG21 ILE S 49 -9.906 9.195 -6.972 1.00 0.34 H new ATOM 0 HG22 ILE S 49 -11.171 9.028 -5.731 1.00 0.34 H new ATOM 0 HG23 ILE S 49 -9.479 8.642 -5.335 1.00 0.34 H new ATOM 0 HD11 ILE S 49 -8.531 4.986 -8.444 1.00 0.32 H new ATOM 0 HD12 ILE S 49 -9.939 4.574 -7.436 1.00 0.32 H new ATOM 0 HD13 ILE S 49 -10.138 5.632 -8.853 1.00 0.32 H new ATOM 700 N LYS S 50 -11.038 3.956 -5.781 1.00 0.19 N ATOM 701 CA LYS S 50 -11.652 2.743 -6.278 1.00 0.22 C ATOM 702 C LYS S 50 -12.633 2.130 -5.280 1.00 0.20 C ATOM 703 O LYS S 50 -13.813 2.000 -5.594 1.00 0.21 O ATOM 704 CB LYS S 50 -10.588 1.722 -6.678 1.00 0.28 C ATOM 705 CG LYS S 50 -9.661 1.329 -5.551 1.00 0.33 C ATOM 706 CD LYS S 50 -9.190 -0.104 -5.685 1.00 0.36 C ATOM 707 CE LYS S 50 -8.024 -0.215 -6.656 1.00 1.13 C ATOM 708 NZ LYS S 50 -7.508 -1.608 -6.751 1.00 1.59 N ATOM 0 H LYS S 50 -10.108 3.836 -5.380 1.00 0.19 H new ATOM 0 HA LYS S 50 -12.227 3.021 -7.161 1.00 0.22 H new ATOM 0 HB2 LYS S 50 -11.082 0.827 -7.058 1.00 0.28 H new ATOM 0 HB3 LYS S 50 -9.996 2.131 -7.497 1.00 0.28 H new ATOM 0 HG2 LYS S 50 -8.799 1.996 -5.540 1.00 0.33 H new ATOM 0 HG3 LYS S 50 -10.174 1.456 -4.597 1.00 0.33 H new ATOM 0 HD2 LYS S 50 -8.890 -0.483 -4.708 1.00 0.36 H new ATOM 0 HD3 LYS S 50 -10.014 -0.729 -6.030 1.00 0.36 H new ATOM 0 HE2 LYS S 50 -8.341 0.122 -7.643 1.00 1.13 H new ATOM 0 HE3 LYS S 50 -7.221 0.448 -6.335 1.00 1.13 H new ATOM 0 HZ1 LYS S 50 -6.468 -1.594 -6.749 1.00 1.59 H new ATOM 0 HZ2 LYS S 50 -7.848 -2.160 -5.938 1.00 1.59 H new ATOM 0 HZ3 LYS S 50 -7.847 -2.044 -7.632 1.00 1.59 H new ATOM 722 N ASP S 51 -12.164 1.743 -4.089 1.00 0.19 N ATOM 723 CA ASP S 51 -13.037 1.108 -3.102 1.00 0.24 C ATOM 724 C ASP S 51 -13.783 2.084 -2.197 1.00 0.24 C ATOM 725 O ASP S 51 -14.965 1.887 -1.918 1.00 0.29 O ATOM 726 CB ASP S 51 -12.231 0.120 -2.259 1.00 0.31 C ATOM 727 CG ASP S 51 -12.535 -1.322 -2.615 1.00 0.76 C ATOM 728 OD1 ASP S 51 -13.526 -1.867 -2.086 1.00 1.03 O ATOM 729 OD2 ASP S 51 -11.783 -1.906 -3.423 1.00 1.06 O ATOM 0 H ASP S 51 -11.196 1.857 -3.789 1.00 0.19 H new ATOM 0 HA ASP S 51 -13.808 0.589 -3.672 1.00 0.24 H new ATOM 0 HB2 ASP S 51 -11.167 0.310 -2.399 1.00 0.31 H new ATOM 0 HB3 ASP S 51 -12.448 0.285 -1.204 1.00 0.31 H new ATOM 734 N LYS S 52 -13.112 3.124 -1.725 1.00 0.23 N ATOM 735 CA LYS S 52 -13.764 4.080 -0.835 1.00 0.31 C ATOM 736 C LYS S 52 -14.723 4.961 -1.620 1.00 0.29 C ATOM 737 O LYS S 52 -15.809 5.295 -1.146 1.00 0.31 O ATOM 738 CB LYS S 52 -12.728 4.923 -0.093 1.00 0.41 C ATOM 739 CG LYS S 52 -13.273 5.604 1.153 1.00 0.43 C ATOM 740 CD LYS S 52 -13.950 6.928 0.832 1.00 1.03 C ATOM 741 CE LYS S 52 -12.932 8.022 0.555 1.00 1.73 C ATOM 742 NZ LYS S 52 -12.047 8.265 1.728 1.00 2.23 N ATOM 0 H LYS S 52 -12.135 3.328 -1.936 1.00 0.23 H new ATOM 0 HA LYS S 52 -14.338 3.527 -0.091 1.00 0.31 H new ATOM 0 HB2 LYS S 52 -11.889 4.287 0.189 1.00 0.41 H new ATOM 0 HB3 LYS S 52 -12.338 5.683 -0.770 1.00 0.41 H new ATOM 0 HG2 LYS S 52 -13.986 4.942 1.645 1.00 0.43 H new ATOM 0 HG3 LYS S 52 -12.459 5.775 1.858 1.00 0.43 H new ATOM 0 HD2 LYS S 52 -14.599 6.805 -0.035 1.00 1.03 H new ATOM 0 HD3 LYS S 52 -14.586 7.224 1.666 1.00 1.03 H new ATOM 0 HE2 LYS S 52 -12.325 7.744 -0.307 1.00 1.73 H new ATOM 0 HE3 LYS S 52 -13.451 8.944 0.295 1.00 1.73 H new ATOM 0 HZ1 LYS S 52 -11.637 9.219 1.662 1.00 2.23 H new ATOM 0 HZ2 LYS S 52 -12.602 8.186 2.604 1.00 2.23 H new ATOM 0 HZ3 LYS S 52 -11.283 7.560 1.738 1.00 2.23 H new ATOM 756 N LEU S 53 -14.316 5.330 -2.827 1.00 0.27 N ATOM 757 CA LEU S 53 -15.146 6.145 -3.699 1.00 0.30 C ATOM 758 C LEU S 53 -16.089 5.259 -4.476 1.00 0.28 C ATOM 759 O LEU S 53 -16.979 5.735 -5.182 1.00 0.33 O ATOM 760 CB LEU S 53 -14.281 6.928 -4.676 1.00 0.34 C ATOM 761 CG LEU S 53 -13.974 8.362 -4.260 1.00 0.53 C ATOM 762 CD1 LEU S 53 -15.259 9.169 -4.191 1.00 0.66 C ATOM 763 CD2 LEU S 53 -13.253 8.378 -2.923 1.00 0.63 C ATOM 0 H LEU S 53 -13.412 5.076 -3.224 1.00 0.27 H new ATOM 0 HA LEU S 53 -15.714 6.844 -3.084 1.00 0.30 H new ATOM 0 HB2 LEU S 53 -13.340 6.396 -4.811 1.00 0.34 H new ATOM 0 HB3 LEU S 53 -14.779 6.946 -5.645 1.00 0.34 H new ATOM 0 HG LEU S 53 -13.321 8.817 -5.004 1.00 0.53 H new ATOM 0 HD11 LEU S 53 -15.030 10.192 -3.893 1.00 0.66 H new ATOM 0 HD12 LEU S 53 -15.738 9.175 -5.170 1.00 0.66 H new ATOM 0 HD13 LEU S 53 -15.932 8.720 -3.460 1.00 0.66 H new ATOM 0 HD21 LEU S 53 -13.039 9.408 -2.637 1.00 0.63 H new ATOM 0 HD22 LEU S 53 -13.883 7.914 -2.164 1.00 0.63 H new ATOM 0 HD23 LEU S 53 -12.318 7.824 -3.007 1.00 0.63 H new ATOM 775 N SER S 54 -15.867 3.963 -4.339 1.00 0.24 N ATOM 776 CA SER S 54 -16.667 2.970 -5.030 1.00 0.27 C ATOM 777 C SER S 54 -18.155 3.309 -4.974 1.00 0.32 C ATOM 778 O SER S 54 -18.879 3.130 -5.953 1.00 0.41 O ATOM 779 CB SER S 54 -16.443 1.582 -4.430 1.00 0.28 C ATOM 780 OG SER S 54 -17.198 0.600 -5.118 1.00 0.86 O ATOM 0 H SER S 54 -15.132 3.573 -3.749 1.00 0.24 H new ATOM 0 HA SER S 54 -16.349 2.972 -6.073 1.00 0.27 H new ATOM 0 HB2 SER S 54 -15.384 1.329 -4.477 1.00 0.28 H new ATOM 0 HB3 SER S 54 -16.723 1.588 -3.377 1.00 0.28 H new ATOM 0 HG SER S 54 -17.036 -0.279 -4.716 1.00 0.86 H new ATOM 786 N GLY S 55 -18.604 3.798 -3.821 1.00 0.30 N ATOM 787 CA GLY S 55 -20.002 4.155 -3.659 1.00 0.35 C ATOM 788 C GLY S 55 -20.702 3.304 -2.618 1.00 0.43 C ATOM 789 O GLY S 55 -21.637 3.761 -1.961 1.00 0.52 O ATOM 0 H GLY S 55 -18.024 3.953 -2.996 1.00 0.30 H new ATOM 0 HA2 GLY S 55 -20.075 5.205 -3.374 1.00 0.35 H new ATOM 0 HA3 GLY S 55 -20.514 4.048 -4.615 1.00 0.35 H new