USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=11 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 HE2:sc= -2.06! K(o=-4.8!,f=-7.3) USER MOD Set 1.2: S 25 GLN : amide:sc= -1.73! C(o=-4.8!,f=-2.8!) USER MOD Set 1.3: S 33 ASN : amide:sc= -1.04 K(o=-4.8,f=-1.7) USER MOD Single : S 3 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : S 5 THR OG1 : rot 20:sc= 1.22 USER MOD Single : S 8 GLN : amide:sc= -1.11 K(o=-1.1,f=-2.8e-05) USER MOD Single : S 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 11 ASN : amide:sc= -2.13! K(o=-2.1!,f=-0.19) USER MOD Single : S 17 LYS NZ :NH3+ 161:sc= -0.0908 (180deg=-0.448) USER MOD Single : S 19 ASN : amide:sc= -2.33! K(o=-2.3!,f=-1.2) USER MOD Single : S 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 28 LYS NZ :NH3+ 170:sc= -0.0325 (180deg=-0.196) USER MOD Single : S 34 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0843) USER MOD Single : S 43 SER OG : rot 85:sc= 0.14 USER MOD Single : S 44 SER OG : rot 68:sc= 1.26 USER MOD Single : S 45 THR OG1 : rot 180:sc= 0 USER MOD Single : S 48 SER OG : rot 94:sc= 1.23 USER MOD Single : S 50 LYS NZ :NH3+ -174:sc= -1.34 (180deg=-1.45) USER MOD Single : S 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N GLN S 3 -12.926 -3.100 0.363 1.00 0.47 N ATOM 33 CA GLN S 3 -12.245 -4.382 0.258 1.00 0.32 C ATOM 34 C GLN S 3 -10.845 -4.247 -0.301 1.00 0.20 C ATOM 35 O GLN S 3 -10.066 -5.206 -0.259 1.00 0.16 O ATOM 36 CB GLN S 3 -13.054 -5.358 -0.600 1.00 0.41 C ATOM 37 CG GLN S 3 -13.170 -4.945 -2.057 1.00 1.00 C ATOM 38 CD GLN S 3 -13.915 -5.965 -2.896 1.00 1.06 C ATOM 39 OE1 GLN S 3 -13.888 -7.162 -2.610 1.00 1.31 O ATOM 40 NE2 GLN S 3 -14.584 -5.495 -3.942 1.00 1.80 N ATOM 0 HA GLN S 3 -12.161 -4.775 1.271 1.00 0.32 H new ATOM 0 HB2 GLN S 3 -12.591 -6.343 -0.547 1.00 0.41 H new ATOM 0 HB3 GLN S 3 -14.055 -5.454 -0.179 1.00 0.41 H new ATOM 0 HG2 GLN S 3 -13.683 -3.985 -2.119 1.00 1.00 H new ATOM 0 HG3 GLN S 3 -12.172 -4.800 -2.470 1.00 1.00 H new ATOM 0 HE21 GLN S 3 -14.580 -4.495 -4.143 1.00 1.80 H new ATOM 0 HE22 GLN S 3 -15.102 -6.134 -4.545 1.00 1.80 H new ATOM 49 N GLU S 4 -10.506 -3.079 -0.831 1.00 0.22 N ATOM 50 CA GLU S 4 -9.203 -2.939 -1.444 1.00 0.23 C ATOM 51 C GLU S 4 -8.084 -3.175 -0.454 1.00 0.21 C ATOM 52 O GLU S 4 -6.987 -3.554 -0.844 1.00 0.27 O ATOM 53 CB GLU S 4 -9.019 -1.587 -2.154 1.00 0.28 C ATOM 54 CG GLU S 4 -8.973 -0.372 -1.235 1.00 0.28 C ATOM 55 CD GLU S 4 -7.814 -0.394 -0.255 1.00 0.92 C ATOM 56 OE1 GLU S 4 -8.059 -0.235 0.958 1.00 1.37 O ATOM 57 OE2 GLU S 4 -6.663 -0.576 -0.700 1.00 1.34 O ATOM 0 H GLU S 4 -11.094 -2.246 -0.848 1.00 0.22 H new ATOM 0 HA GLU S 4 -9.152 -3.715 -2.208 1.00 0.23 H new ATOM 0 HB2 GLU S 4 -8.095 -1.621 -2.731 1.00 0.28 H new ATOM 0 HB3 GLU S 4 -9.835 -1.454 -2.865 1.00 0.28 H new ATOM 0 HG2 GLU S 4 -8.907 0.530 -1.843 1.00 0.28 H new ATOM 0 HG3 GLU S 4 -9.908 -0.313 -0.678 1.00 0.28 H new ATOM 64 N THR S 5 -8.339 -2.955 0.824 1.00 0.17 N ATOM 65 CA THR S 5 -7.297 -3.177 1.802 1.00 0.20 C ATOM 66 C THR S 5 -6.847 -4.626 1.737 1.00 0.20 C ATOM 67 O THR S 5 -5.698 -4.918 1.412 1.00 0.22 O ATOM 68 CB THR S 5 -7.773 -2.850 3.229 1.00 0.21 C ATOM 69 OG1 THR S 5 -8.141 -1.469 3.315 1.00 0.99 O ATOM 70 CG2 THR S 5 -6.684 -3.152 4.250 1.00 1.04 C ATOM 0 H THR S 5 -9.232 -2.633 1.198 1.00 0.17 H new ATOM 0 HA THR S 5 -6.467 -2.511 1.567 1.00 0.20 H new ATOM 0 HB THR S 5 -8.638 -3.475 3.451 1.00 0.21 H new ATOM 0 HG1 THR S 5 -8.311 -1.119 2.415 1.00 0.99 H new ATOM 0 HG21 THR S 5 -7.046 -2.912 5.250 1.00 1.04 H new ATOM 0 HG22 THR S 5 -6.424 -4.209 4.202 1.00 1.04 H new ATOM 0 HG23 THR S 5 -5.802 -2.551 4.030 1.00 1.04 H new ATOM 78 N ARG S 6 -7.765 -5.530 2.039 1.00 0.19 N ATOM 79 CA ARG S 6 -7.470 -6.950 2.003 1.00 0.20 C ATOM 80 C ARG S 6 -6.654 -7.347 0.779 1.00 0.17 C ATOM 81 O ARG S 6 -5.477 -7.693 0.904 1.00 0.17 O ATOM 82 CB ARG S 6 -8.779 -7.745 2.035 1.00 0.27 C ATOM 83 CG ARG S 6 -9.702 -7.322 3.166 1.00 0.82 C ATOM 84 CD ARG S 6 -11.124 -7.824 2.966 1.00 0.61 C ATOM 85 NE ARG S 6 -11.221 -9.275 3.110 1.00 0.94 N ATOM 86 CZ ARG S 6 -12.374 -9.935 3.173 1.00 1.24 C ATOM 87 NH1 ARG S 6 -13.523 -9.276 3.102 1.00 1.00 N ATOM 88 NH2 ARG S 6 -12.379 -11.255 3.307 1.00 1.95 N ATOM 0 H ARG S 6 -8.721 -5.304 2.312 1.00 0.19 H new ATOM 0 HA ARG S 6 -6.865 -7.181 2.880 1.00 0.20 H new ATOM 0 HB2 ARG S 6 -9.297 -7.620 1.084 1.00 0.27 H new ATOM 0 HB3 ARG S 6 -8.551 -8.806 2.137 1.00 0.27 H new ATOM 0 HG2 ARG S 6 -9.314 -7.702 4.111 1.00 0.82 H new ATOM 0 HG3 ARG S 6 -9.709 -6.234 3.239 1.00 0.82 H new ATOM 0 HD2 ARG S 6 -11.783 -7.344 3.690 1.00 0.61 H new ATOM 0 HD3 ARG S 6 -11.474 -7.534 1.975 1.00 0.61 H new ATOM 0 HE ARG S 6 -10.356 -9.812 3.165 1.00 0.94 H new ATOM 0 HH11 ARG S 6 -13.523 -8.261 2.999 1.00 1.00 H new ATOM 0 HH12 ARG S 6 -14.406 -9.784 3.150 1.00 1.00 H new ATOM 0 HH21 ARG S 6 -11.498 -11.765 3.362 1.00 1.95 H new ATOM 0 HH22 ARG S 6 -13.264 -11.759 3.355 1.00 1.95 H new ATOM 102 N ASP S 7 -7.238 -7.234 -0.408 1.00 0.17 N ATOM 103 CA ASP S 7 -6.568 -7.640 -1.639 1.00 0.18 C ATOM 104 C ASP S 7 -5.419 -6.739 -2.074 1.00 0.16 C ATOM 105 O ASP S 7 -4.327 -7.222 -2.370 1.00 0.16 O ATOM 106 CB ASP S 7 -7.602 -7.693 -2.750 1.00 0.24 C ATOM 107 CG ASP S 7 -7.896 -9.107 -3.211 1.00 0.73 C ATOM 108 OD1 ASP S 7 -7.322 -9.529 -4.236 1.00 1.06 O ATOM 109 OD2 ASP S 7 -8.698 -9.794 -2.543 1.00 1.30 O ATOM 0 H ASP S 7 -8.178 -6.863 -0.545 1.00 0.17 H new ATOM 0 HA ASP S 7 -6.119 -8.612 -1.437 1.00 0.18 H new ATOM 0 HB2 ASP S 7 -8.525 -7.229 -2.403 1.00 0.24 H new ATOM 0 HB3 ASP S 7 -7.249 -7.105 -3.597 1.00 0.24 H new ATOM 114 N GLN S 8 -5.657 -5.439 -2.114 1.00 0.17 N ATOM 115 CA GLN S 8 -4.638 -4.506 -2.582 1.00 0.18 C ATOM 116 C GLN S 8 -3.638 -4.143 -1.490 1.00 0.17 C ATOM 117 O GLN S 8 -2.446 -4.384 -1.643 1.00 0.17 O ATOM 118 CB GLN S 8 -5.288 -3.243 -3.143 1.00 0.19 C ATOM 119 CG GLN S 8 -6.350 -3.524 -4.193 1.00 0.31 C ATOM 120 CD GLN S 8 -5.783 -4.172 -5.444 1.00 0.49 C ATOM 121 OE1 GLN S 8 -6.461 -4.952 -6.113 1.00 1.34 O ATOM 122 NE2 GLN S 8 -4.536 -3.849 -5.768 1.00 1.25 N ATOM 0 H GLN S 8 -6.536 -5.006 -1.832 1.00 0.17 H new ATOM 0 HA GLN S 8 -4.084 -5.009 -3.374 1.00 0.18 H new ATOM 0 HB2 GLN S 8 -5.737 -2.681 -2.324 1.00 0.19 H new ATOM 0 HB3 GLN S 8 -4.516 -2.609 -3.579 1.00 0.19 H new ATOM 0 HG2 GLN S 8 -7.113 -4.175 -3.766 1.00 0.31 H new ATOM 0 HG3 GLN S 8 -6.842 -2.590 -4.464 1.00 0.31 H new ATOM 0 HE21 GLN S 8 -4.010 -3.198 -5.185 1.00 1.25 H new ATOM 0 HE22 GLN S 8 -4.105 -4.252 -6.600 1.00 1.25 H new ATOM 131 N MET S 9 -4.111 -3.559 -0.397 1.00 0.18 N ATOM 132 CA MET S 9 -3.209 -3.163 0.681 1.00 0.20 C ATOM 133 C MET S 9 -2.248 -4.292 1.053 1.00 0.19 C ATOM 134 O MET S 9 -1.046 -4.063 1.164 1.00 0.20 O ATOM 135 CB MET S 9 -3.975 -2.701 1.920 1.00 0.24 C ATOM 136 CG MET S 9 -3.083 -2.054 2.965 1.00 0.27 C ATOM 137 SD MET S 9 -2.193 -0.623 2.321 1.00 1.34 S ATOM 138 CE MET S 9 -0.882 -0.463 3.530 1.00 0.80 C ATOM 0 H MET S 9 -5.096 -3.351 -0.232 1.00 0.18 H new ATOM 0 HA MET S 9 -2.626 -2.322 0.305 1.00 0.20 H new ATOM 0 HB2 MET S 9 -4.746 -1.992 1.620 1.00 0.24 H new ATOM 0 HB3 MET S 9 -4.484 -3.556 2.365 1.00 0.24 H new ATOM 0 HG2 MET S 9 -3.690 -1.747 3.817 1.00 0.27 H new ATOM 0 HG3 MET S 9 -2.366 -2.789 3.332 1.00 0.27 H new ATOM 0 HE1 MET S 9 -0.246 0.382 3.267 1.00 0.80 H new ATOM 0 HE2 MET S 9 -1.315 -0.298 4.517 1.00 0.80 H new ATOM 0 HE3 MET S 9 -0.286 -1.376 3.543 1.00 0.80 H new ATOM 148 N LYS S 10 -2.760 -5.508 1.247 1.00 0.19 N ATOM 149 CA LYS S 10 -1.899 -6.630 1.614 1.00 0.21 C ATOM 150 C LYS S 10 -0.953 -7.031 0.481 1.00 0.19 C ATOM 151 O LYS S 10 0.216 -7.327 0.722 1.00 0.21 O ATOM 152 CB LYS S 10 -2.742 -7.835 2.025 1.00 0.25 C ATOM 153 CG LYS S 10 -3.597 -7.588 3.260 1.00 1.11 C ATOM 154 CD LYS S 10 -4.459 -8.796 3.598 1.00 1.64 C ATOM 155 CE LYS S 10 -3.614 -9.992 4.005 1.00 2.24 C ATOM 156 NZ LYS S 10 -4.453 -11.166 4.377 1.00 3.19 N ATOM 0 H LYS S 10 -3.750 -5.738 1.158 1.00 0.19 H new ATOM 0 HA LYS S 10 -1.290 -6.300 2.456 1.00 0.21 H new ATOM 0 HB2 LYS S 10 -3.390 -8.115 1.195 1.00 0.25 H new ATOM 0 HB3 LYS S 10 -2.082 -8.682 2.214 1.00 0.25 H new ATOM 0 HG2 LYS S 10 -2.953 -7.352 4.107 1.00 1.11 H new ATOM 0 HG3 LYS S 10 -4.235 -6.720 3.093 1.00 1.11 H new ATOM 0 HD2 LYS S 10 -5.142 -8.541 4.408 1.00 1.64 H new ATOM 0 HD3 LYS S 10 -5.071 -9.059 2.735 1.00 1.64 H new ATOM 0 HE2 LYS S 10 -2.952 -10.265 3.183 1.00 2.24 H new ATOM 0 HE3 LYS S 10 -2.979 -9.718 4.848 1.00 2.24 H new ATOM 0 HZ1 LYS S 10 -3.838 -11.960 4.648 1.00 3.19 H new ATOM 0 HZ2 LYS S 10 -5.067 -10.914 5.178 1.00 3.19 H new ATOM 0 HZ3 LYS S 10 -5.040 -11.444 3.565 1.00 3.19 H new ATOM 170 N ASN S 11 -1.458 -7.041 -0.750 1.00 0.16 N ATOM 171 CA ASN S 11 -0.648 -7.440 -1.901 1.00 0.17 C ATOM 172 C ASN S 11 0.204 -6.290 -2.434 1.00 0.15 C ATOM 173 O ASN S 11 1.431 -6.380 -2.441 1.00 0.15 O ATOM 174 CB ASN S 11 -1.550 -7.984 -3.012 1.00 0.20 C ATOM 175 CG ASN S 11 -0.816 -8.888 -3.988 1.00 0.31 C ATOM 176 OD1 ASN S 11 -1.404 -9.808 -4.557 1.00 0.99 O ATOM 177 ND2 ASN S 11 0.473 -8.633 -4.190 1.00 1.27 N ATOM 0 H ASN S 11 -2.417 -6.780 -0.977 1.00 0.16 H new ATOM 0 HA ASN S 11 0.034 -8.221 -1.565 1.00 0.17 H new ATOM 0 HB2 ASN S 11 -2.375 -8.538 -2.563 1.00 0.20 H new ATOM 0 HB3 ASN S 11 -1.987 -7.148 -3.559 1.00 0.20 H new ATOM 0 HD21 ASN S 11 1.012 -9.209 -4.836 1.00 1.27 H new ATOM 0 HD22 ASN S 11 0.923 -7.861 -3.699 1.00 1.27 H new ATOM 184 N ALA S 12 -0.441 -5.221 -2.894 1.00 0.16 N ATOM 185 CA ALA S 12 0.279 -4.066 -3.425 1.00 0.17 C ATOM 186 C ALA S 12 1.448 -3.703 -2.524 1.00 0.15 C ATOM 187 O ALA S 12 2.585 -3.583 -2.982 1.00 0.16 O ATOM 188 CB ALA S 12 -0.660 -2.879 -3.587 1.00 0.20 C ATOM 0 H ALA S 12 -1.457 -5.130 -2.910 1.00 0.16 H new ATOM 0 HA ALA S 12 0.672 -4.329 -4.407 1.00 0.17 H new ATOM 0 HB1 ALA S 12 -0.106 -2.028 -3.984 1.00 0.20 H new ATOM 0 HB2 ALA S 12 -1.463 -3.142 -4.275 1.00 0.20 H new ATOM 0 HB3 ALA S 12 -1.084 -2.616 -2.618 1.00 0.20 H new ATOM 194 N ALA S 13 1.160 -3.528 -1.240 1.00 0.15 N ATOM 195 CA ALA S 13 2.206 -3.211 -0.278 1.00 0.15 C ATOM 196 C ALA S 13 3.292 -4.272 -0.356 1.00 0.13 C ATOM 197 O ALA S 13 4.468 -3.959 -0.529 1.00 0.12 O ATOM 198 CB ALA S 13 1.644 -3.120 1.132 1.00 0.18 C ATOM 0 H ALA S 13 0.222 -3.599 -0.845 1.00 0.15 H new ATOM 0 HA ALA S 13 2.631 -2.238 -0.523 1.00 0.15 H new ATOM 0 HB1 ALA S 13 2.447 -2.882 1.829 1.00 0.18 H new ATOM 0 HB2 ALA S 13 0.886 -2.338 1.172 1.00 0.18 H new ATOM 0 HB3 ALA S 13 1.195 -4.075 1.407 1.00 0.18 H new ATOM 204 N ALA S 14 2.881 -5.529 -0.192 1.00 0.14 N ATOM 205 CA ALA S 14 3.793 -6.664 -0.277 1.00 0.15 C ATOM 206 C ALA S 14 4.805 -6.518 -1.413 1.00 0.13 C ATOM 207 O ALA S 14 6.011 -6.603 -1.184 1.00 0.14 O ATOM 208 CB ALA S 14 3.009 -7.959 -0.442 1.00 0.17 C ATOM 0 H ALA S 14 1.913 -5.786 0.002 1.00 0.14 H new ATOM 0 HA ALA S 14 4.355 -6.691 0.656 1.00 0.15 H new ATOM 0 HB1 ALA S 14 3.702 -8.798 -0.504 1.00 0.17 H new ATOM 0 HB2 ALA S 14 2.349 -8.096 0.414 1.00 0.17 H new ATOM 0 HB3 ALA S 14 2.415 -7.911 -1.354 1.00 0.17 H new ATOM 214 N GLU S 15 4.322 -6.295 -2.637 1.00 0.14 N ATOM 215 CA GLU S 15 5.183 -6.160 -3.809 1.00 0.14 C ATOM 216 C GLU S 15 6.032 -4.890 -3.797 1.00 0.12 C ATOM 217 O GLU S 15 7.046 -4.817 -4.490 1.00 0.13 O ATOM 218 CB GLU S 15 4.330 -6.191 -5.075 1.00 0.18 C ATOM 219 CG GLU S 15 3.732 -7.555 -5.357 1.00 0.31 C ATOM 220 CD GLU S 15 4.758 -8.551 -5.862 1.00 0.87 C ATOM 221 OE1 GLU S 15 5.388 -9.231 -5.024 1.00 1.13 O ATOM 222 OE2 GLU S 15 4.931 -8.651 -7.094 1.00 1.28 O ATOM 0 H GLU S 15 3.327 -6.204 -2.841 1.00 0.14 H new ATOM 0 HA GLU S 15 5.876 -7.001 -3.787 1.00 0.14 H new ATOM 0 HB2 GLU S 15 3.526 -5.461 -4.982 1.00 0.18 H new ATOM 0 HB3 GLU S 15 4.941 -5.886 -5.925 1.00 0.18 H new ATOM 0 HG2 GLU S 15 3.274 -7.942 -4.447 1.00 0.31 H new ATOM 0 HG3 GLU S 15 2.937 -7.453 -6.095 1.00 0.31 H new ATOM 229 N ALA S 16 5.641 -3.899 -3.003 1.00 0.11 N ATOM 230 CA ALA S 16 6.382 -2.642 -2.978 1.00 0.12 C ATOM 231 C ALA S 16 7.531 -2.764 -2.002 1.00 0.10 C ATOM 232 O ALA S 16 8.593 -2.165 -2.176 1.00 0.11 O ATOM 233 CB ALA S 16 5.473 -1.486 -2.592 1.00 0.14 C ATOM 0 H ALA S 16 4.834 -3.938 -2.381 1.00 0.11 H new ATOM 0 HA ALA S 16 6.773 -2.437 -3.975 1.00 0.12 H new ATOM 0 HB1 ALA S 16 6.047 -0.560 -2.580 1.00 0.14 H new ATOM 0 HB2 ALA S 16 4.664 -1.402 -3.317 1.00 0.14 H new ATOM 0 HB3 ALA S 16 5.055 -1.667 -1.602 1.00 0.14 H new ATOM 239 N LYS S 17 7.293 -3.556 -0.972 1.00 0.09 N ATOM 240 CA LYS S 17 8.290 -3.798 0.048 1.00 0.08 C ATOM 241 C LYS S 17 9.309 -4.816 -0.445 1.00 0.09 C ATOM 242 O LYS S 17 10.485 -4.765 -0.102 1.00 0.10 O ATOM 243 CB LYS S 17 7.639 -4.280 1.343 1.00 0.10 C ATOM 244 CG LYS S 17 6.934 -3.180 2.115 1.00 0.10 C ATOM 245 CD LYS S 17 7.929 -2.181 2.691 1.00 0.11 C ATOM 246 CE LYS S 17 7.244 -1.166 3.593 1.00 0.14 C ATOM 247 NZ LYS S 17 6.569 -1.818 4.749 1.00 1.35 N ATOM 0 H LYS S 17 6.410 -4.044 -0.822 1.00 0.09 H new ATOM 0 HA LYS S 17 8.803 -2.859 0.256 1.00 0.08 H new ATOM 0 HB2 LYS S 17 6.921 -5.065 1.108 1.00 0.10 H new ATOM 0 HB3 LYS S 17 8.403 -4.727 1.979 1.00 0.10 H new ATOM 0 HG2 LYS S 17 6.235 -2.662 1.458 1.00 0.10 H new ATOM 0 HG3 LYS S 17 6.347 -3.618 2.922 1.00 0.10 H new ATOM 0 HD2 LYS S 17 8.694 -2.713 3.256 1.00 0.11 H new ATOM 0 HD3 LYS S 17 8.437 -1.662 1.878 1.00 0.11 H new ATOM 0 HE2 LYS S 17 7.980 -0.450 3.959 1.00 0.14 H new ATOM 0 HE3 LYS S 17 6.511 -0.603 3.015 1.00 0.14 H new ATOM 0 HZ1 LYS S 17 6.398 -1.113 5.494 1.00 1.35 H new ATOM 0 HZ2 LYS S 17 5.662 -2.221 4.439 1.00 1.35 H new ATOM 0 HZ3 LYS S 17 7.175 -2.576 5.123 1.00 1.35 H new ATOM 261 N ASP S 18 8.854 -5.739 -1.265 1.00 0.09 N ATOM 262 CA ASP S 18 9.740 -6.757 -1.792 1.00 0.10 C ATOM 263 C ASP S 18 10.581 -6.190 -2.927 1.00 0.11 C ATOM 264 O ASP S 18 11.740 -6.538 -3.088 1.00 0.13 O ATOM 265 CB ASP S 18 8.939 -7.966 -2.280 1.00 0.11 C ATOM 266 CG ASP S 18 9.819 -9.032 -2.900 1.00 1.10 C ATOM 267 OD1 ASP S 18 10.002 -9.005 -4.135 1.00 2.14 O ATOM 268 OD2 ASP S 18 10.328 -9.892 -2.151 1.00 0.95 O ATOM 0 H ASP S 18 7.886 -5.807 -1.579 1.00 0.09 H new ATOM 0 HA ASP S 18 10.405 -7.082 -0.992 1.00 0.10 H new ATOM 0 HB2 ASP S 18 8.389 -8.395 -1.443 1.00 0.11 H new ATOM 0 HB3 ASP S 18 8.201 -7.638 -3.012 1.00 0.11 H new ATOM 273 N ASN S 19 10.023 -5.216 -3.624 1.00 0.11 N ATOM 274 CA ASN S 19 10.731 -4.658 -4.770 1.00 0.13 C ATOM 275 C ASN S 19 11.663 -3.527 -4.356 1.00 0.13 C ATOM 276 O ASN S 19 12.903 -3.669 -4.363 1.00 0.14 O ATOM 277 CB ASN S 19 9.740 -4.159 -5.825 1.00 0.14 C ATOM 278 CG ASN S 19 9.026 -5.293 -6.538 1.00 1.11 C ATOM 279 OD1 ASN S 19 7.887 -5.143 -6.983 1.00 2.00 O ATOM 280 ND2 ASN S 19 9.693 -6.438 -6.657 1.00 1.74 N ATOM 0 H ASN S 19 9.111 -4.803 -3.429 1.00 0.11 H new ATOM 0 HA ASN S 19 11.337 -5.456 -5.199 1.00 0.13 H new ATOM 0 HB2 ASN S 19 9.003 -3.513 -5.349 1.00 0.14 H new ATOM 0 HB3 ASN S 19 10.271 -3.551 -6.558 1.00 0.14 H new ATOM 0 HD21 ASN S 19 9.262 -7.232 -7.131 1.00 1.74 H new ATOM 0 HD22 ASN S 19 10.635 -6.522 -6.275 1.00 1.74 H new ATOM 287 N VAL S 20 11.060 -2.449 -3.874 1.00 0.12 N ATOM 288 CA VAL S 20 11.818 -1.281 -3.485 1.00 0.13 C ATOM 289 C VAL S 20 12.362 -1.397 -2.083 1.00 0.12 C ATOM 290 O VAL S 20 13.431 -0.877 -1.803 1.00 0.12 O ATOM 291 CB VAL S 20 10.993 0.011 -3.574 1.00 0.15 C ATOM 292 CG1 VAL S 20 11.916 1.204 -3.733 1.00 0.15 C ATOM 293 CG2 VAL S 20 9.999 -0.052 -4.716 1.00 0.19 C ATOM 0 H VAL S 20 10.052 -2.365 -3.746 1.00 0.12 H new ATOM 0 HA VAL S 20 12.644 -1.230 -4.195 1.00 0.13 H new ATOM 0 HB VAL S 20 10.427 0.122 -2.649 1.00 0.15 H new ATOM 0 HG11 VAL S 20 11.323 2.117 -3.795 1.00 0.15 H new ATOM 0 HG12 VAL S 20 12.585 1.264 -2.874 1.00 0.15 H new ATOM 0 HG13 VAL S 20 12.504 1.090 -4.644 1.00 0.15 H new ATOM 0 HG21 VAL S 20 9.429 0.877 -4.754 1.00 0.19 H new ATOM 0 HG22 VAL S 20 10.533 -0.189 -5.656 1.00 0.19 H new ATOM 0 HG23 VAL S 20 9.318 -0.889 -4.560 1.00 0.19 H new ATOM 297 N HIS S 21 11.670 -2.103 -1.200 1.00 0.11 N ATOM 298 CA HIS S 21 12.163 -2.201 0.155 1.00 0.11 C ATOM 299 C HIS S 21 13.214 -3.285 0.236 1.00 0.11 C ATOM 300 O HIS S 21 14.144 -3.167 1.031 1.00 0.12 O ATOM 301 CB HIS S 21 11.049 -2.452 1.167 1.00 0.12 C ATOM 302 CG HIS S 21 11.288 -1.802 2.496 1.00 0.16 C ATOM 303 ND1 HIS S 21 11.135 -2.464 3.696 1.00 1.17 N ATOM 304 CD2 HIS S 21 11.657 -0.538 2.812 1.00 1.00 C ATOM 305 CE1 HIS S 21 11.398 -1.634 4.690 1.00 0.89 C ATOM 306 NE2 HIS S 21 11.717 -0.460 4.181 1.00 0.52 N ATOM 0 H HIS S 21 10.799 -2.597 -1.391 1.00 0.11 H new ATOM 0 HA HIS S 21 12.607 -1.240 0.416 1.00 0.11 H new ATOM 0 HB2 HIS S 21 10.108 -2.086 0.757 1.00 0.12 H new ATOM 0 HB3 HIS S 21 10.937 -3.526 1.312 1.00 0.12 H new ATOM 0 HD1 HIS S 21 10.862 -3.441 3.800 1.00 1.17 H new ATOM 0 HD2 HIS S 21 11.865 0.261 2.116 1.00 1.00 H new ATOM 0 HE1 HIS S 21 11.358 -1.876 5.742 1.00 0.89 H new ATOM 315 N ASP S 22 13.100 -4.350 -0.579 1.00 0.12 N ATOM 316 CA ASP S 22 14.122 -5.365 -0.522 1.00 0.14 C ATOM 317 C ASP S 22 15.454 -4.693 -0.769 1.00 0.14 C ATOM 318 O ASP S 22 16.328 -4.724 0.102 1.00 0.15 O ATOM 319 CB ASP S 22 13.878 -6.475 -1.530 1.00 0.16 C ATOM 320 CG ASP S 22 14.926 -7.567 -1.461 1.00 0.19 C ATOM 321 OD1 ASP S 22 14.784 -8.475 -0.614 1.00 0.26 O ATOM 322 OD2 ASP S 22 15.889 -7.517 -2.254 1.00 0.24 O ATOM 0 H ASP S 22 12.345 -4.511 -1.246 1.00 0.12 H new ATOM 0 HA ASP S 22 14.109 -5.838 0.460 1.00 0.14 H new ATOM 0 HB2 ASP S 22 12.894 -6.910 -1.355 1.00 0.16 H new ATOM 0 HB3 ASP S 22 13.865 -6.052 -2.534 1.00 0.16 H new ATOM 327 N LYS S 23 15.639 -4.070 -1.945 1.00 0.14 N ATOM 328 CA LYS S 23 16.881 -3.351 -2.195 1.00 0.16 C ATOM 329 C LYS S 23 17.187 -2.297 -1.139 1.00 0.12 C ATOM 330 O LYS S 23 18.336 -2.164 -0.723 1.00 0.14 O ATOM 331 CB LYS S 23 16.806 -2.676 -3.566 1.00 0.20 C ATOM 332 CG LYS S 23 15.618 -1.735 -3.708 1.00 0.28 C ATOM 333 CD LYS S 23 15.456 -1.240 -5.136 1.00 0.71 C ATOM 334 CE LYS S 23 16.345 -0.040 -5.416 1.00 0.31 C ATOM 335 NZ LYS S 23 16.279 0.377 -6.843 1.00 0.74 N ATOM 0 H LYS S 23 14.964 -4.053 -2.709 1.00 0.14 H new ATOM 0 HA LYS S 23 17.686 -4.085 -2.159 1.00 0.16 H new ATOM 0 HB2 LYS S 23 17.726 -2.118 -3.740 1.00 0.20 H new ATOM 0 HB3 LYS S 23 16.748 -3.443 -4.338 1.00 0.20 H new ATOM 0 HG2 LYS S 23 14.709 -2.249 -3.396 1.00 0.28 H new ATOM 0 HG3 LYS S 23 15.748 -0.883 -3.041 1.00 0.28 H new ATOM 0 HD2 LYS S 23 15.700 -2.044 -5.830 1.00 0.71 H new ATOM 0 HD3 LYS S 23 14.415 -0.971 -5.313 1.00 0.71 H new ATOM 0 HE2 LYS S 23 16.043 0.792 -4.780 1.00 0.31 H new ATOM 0 HE3 LYS S 23 17.375 -0.283 -5.156 1.00 0.31 H new ATOM 0 HZ1 LYS S 23 16.899 1.198 -6.994 1.00 0.74 H new ATOM 0 HZ2 LYS S 23 16.591 -0.408 -7.449 1.00 0.74 H new ATOM 0 HZ3 LYS S 23 15.300 0.633 -7.085 1.00 0.74 H new ATOM 349 N ILE S 24 16.181 -1.539 -0.703 1.00 0.09 N ATOM 350 CA ILE S 24 16.413 -0.483 0.271 1.00 0.08 C ATOM 351 C ILE S 24 16.970 -1.002 1.593 1.00 0.09 C ATOM 352 O ILE S 24 18.108 -0.697 1.932 1.00 0.10 O ATOM 353 CB ILE S 24 15.125 0.319 0.549 1.00 0.09 C ATOM 354 CG1 ILE S 24 14.763 1.210 -0.641 1.00 0.09 C ATOM 355 CG2 ILE S 24 15.297 1.167 1.785 1.00 0.12 C ATOM 356 CD1 ILE S 24 13.405 1.882 -0.513 1.00 0.11 C ATOM 0 H ILE S 24 15.212 -1.637 -1.006 1.00 0.09 H new ATOM 0 HA ILE S 24 17.163 0.168 -0.179 1.00 0.08 H new ATOM 0 HB ILE S 24 14.314 -0.392 0.707 1.00 0.09 H new ATOM 0 HG12 ILE S 24 15.529 1.977 -0.755 1.00 0.09 H new ATOM 0 HG13 ILE S 24 14.777 0.609 -1.550 1.00 0.09 H new ATOM 0 HG21 ILE S 24 14.382 1.729 1.971 1.00 0.12 H new ATOM 0 HG22 ILE S 24 15.509 0.525 2.640 1.00 0.12 H new ATOM 0 HG23 ILE S 24 16.125 1.861 1.638 1.00 0.12 H new ATOM 0 HD11 ILE S 24 13.219 2.497 -1.394 1.00 0.11 H new ATOM 0 HD12 ILE S 24 12.629 1.121 -0.431 1.00 0.11 H new ATOM 0 HD13 ILE S 24 13.393 2.511 0.377 1.00 0.11 H new ATOM 363 N GLN S 25 16.179 -1.783 2.333 1.00 0.10 N ATOM 364 CA GLN S 25 16.634 -2.305 3.625 1.00 0.13 C ATOM 365 C GLN S 25 18.122 -2.624 3.547 1.00 0.14 C ATOM 366 O GLN S 25 18.931 -2.148 4.343 1.00 0.15 O ATOM 367 CB GLN S 25 15.855 -3.570 4.008 1.00 0.14 C ATOM 368 CG GLN S 25 14.341 -3.407 3.992 1.00 0.14 C ATOM 369 CD GLN S 25 13.653 -4.297 5.010 1.00 0.34 C ATOM 370 OE1 GLN S 25 14.207 -4.591 6.069 1.00 1.19 O ATOM 371 NE2 GLN S 25 12.440 -4.733 4.691 1.00 1.09 N ATOM 0 H GLN S 25 15.236 -2.065 2.066 1.00 0.10 H new ATOM 0 HA GLN S 25 16.457 -1.547 4.388 1.00 0.13 H new ATOM 0 HB2 GLN S 25 16.129 -4.372 3.322 1.00 0.14 H new ATOM 0 HB3 GLN S 25 16.164 -3.884 5.005 1.00 0.14 H new ATOM 0 HG2 GLN S 25 14.088 -2.366 4.194 1.00 0.14 H new ATOM 0 HG3 GLN S 25 13.964 -3.640 2.996 1.00 0.14 H new ATOM 0 HE21 GLN S 25 12.019 -4.464 3.802 1.00 1.09 H new ATOM 0 HE22 GLN S 25 11.929 -5.337 5.335 1.00 1.09 H new ATOM 380 N GLU S 26 18.443 -3.444 2.573 1.00 0.14 N ATOM 381 CA GLU S 26 19.824 -3.827 2.332 1.00 0.16 C ATOM 382 C GLU S 26 20.727 -2.587 2.179 1.00 0.15 C ATOM 383 O GLU S 26 21.616 -2.352 2.997 1.00 0.17 O ATOM 384 CB GLU S 26 19.916 -4.693 1.074 1.00 0.17 C ATOM 385 CG GLU S 26 21.310 -5.239 0.807 1.00 0.71 C ATOM 386 CD GLU S 26 21.798 -6.157 1.910 1.00 1.33 C ATOM 387 OE1 GLU S 26 21.624 -7.387 1.780 1.00 1.09 O ATOM 388 OE2 GLU S 26 22.355 -5.646 2.905 1.00 2.39 O ATOM 0 H GLU S 26 17.769 -3.862 1.931 1.00 0.14 H new ATOM 0 HA GLU S 26 20.171 -4.399 3.193 1.00 0.16 H new ATOM 0 HB2 GLU S 26 19.220 -5.527 1.166 1.00 0.17 H new ATOM 0 HB3 GLU S 26 19.595 -4.104 0.214 1.00 0.17 H new ATOM 0 HG2 GLU S 26 21.309 -5.782 -0.138 1.00 0.71 H new ATOM 0 HG3 GLU S 26 22.007 -4.408 0.696 1.00 0.71 H new ATOM 395 N LEU S 27 20.485 -1.806 1.125 1.00 0.14 N ATOM 396 CA LEU S 27 21.287 -0.608 0.816 1.00 0.14 C ATOM 397 C LEU S 27 20.768 0.730 1.368 1.00 0.12 C ATOM 398 O LEU S 27 21.435 1.411 2.147 1.00 0.13 O ATOM 399 CB LEU S 27 21.368 -0.458 -0.696 1.00 0.15 C ATOM 400 CG LEU S 27 21.674 -1.740 -1.466 1.00 0.20 C ATOM 401 CD1 LEU S 27 21.342 -1.553 -2.935 1.00 0.47 C ATOM 402 CD2 LEU S 27 23.133 -2.133 -1.291 1.00 0.61 C ATOM 0 H LEU S 27 19.731 -1.980 0.460 1.00 0.14 H new ATOM 0 HA LEU S 27 22.243 -0.788 1.307 1.00 0.14 H new ATOM 0 HB2 LEU S 27 20.421 -0.056 -1.055 1.00 0.15 H new ATOM 0 HB3 LEU S 27 22.136 0.279 -0.930 1.00 0.15 H new ATOM 0 HG LEU S 27 21.057 -2.545 -1.068 1.00 0.20 H new ATOM 0 HD11 LEU S 27 21.563 -2.472 -3.478 1.00 0.47 H new ATOM 0 HD12 LEU S 27 20.284 -1.314 -3.041 1.00 0.47 H new ATOM 0 HD13 LEU S 27 21.940 -0.738 -3.342 1.00 0.47 H new ATOM 0 HD21 LEU S 27 23.332 -3.049 -1.847 1.00 0.61 H new ATOM 0 HD22 LEU S 27 23.773 -1.334 -1.667 1.00 0.61 H new ATOM 0 HD23 LEU S 27 23.341 -2.298 -0.234 1.00 0.61 H new ATOM 414 N LYS S 28 19.561 1.070 0.933 1.00 0.11 N ATOM 415 CA LYS S 28 18.904 2.364 1.182 1.00 0.11 C ATOM 416 C LYS S 28 18.198 2.540 2.530 1.00 0.12 C ATOM 417 O LYS S 28 17.735 3.642 2.820 1.00 0.14 O ATOM 418 CB LYS S 28 17.886 2.625 0.084 1.00 0.12 C ATOM 419 CG LYS S 28 18.475 2.681 -1.310 1.00 0.14 C ATOM 420 CD LYS S 28 18.281 1.363 -2.035 1.00 0.13 C ATOM 421 CE LYS S 28 18.765 1.444 -3.474 1.00 0.21 C ATOM 422 NZ LYS S 28 20.197 1.844 -3.557 1.00 1.31 N ATOM 0 H LYS S 28 18.986 0.437 0.377 1.00 0.11 H new ATOM 0 HA LYS S 28 19.728 3.077 1.196 1.00 0.11 H new ATOM 0 HB2 LYS S 28 17.127 1.843 0.114 1.00 0.12 H new ATOM 0 HB3 LYS S 28 17.380 3.568 0.290 1.00 0.12 H new ATOM 0 HG2 LYS S 28 18.003 3.484 -1.876 1.00 0.14 H new ATOM 0 HG3 LYS S 28 19.538 2.914 -1.250 1.00 0.14 H new ATOM 0 HD2 LYS S 28 18.822 0.575 -1.511 1.00 0.13 H new ATOM 0 HD3 LYS S 28 17.226 1.089 -2.019 1.00 0.13 H new ATOM 0 HE2 LYS S 28 18.630 0.476 -3.957 1.00 0.21 H new ATOM 0 HE3 LYS S 28 18.155 2.162 -4.022 1.00 0.21 H new ATOM 0 HZ1 LYS S 28 20.535 1.725 -4.533 1.00 1.31 H new ATOM 0 HZ2 LYS S 28 20.296 2.840 -3.276 1.00 1.31 H new ATOM 0 HZ3 LYS S 28 20.762 1.247 -2.920 1.00 1.31 H new ATOM 436 N ASP S 29 18.072 1.484 3.319 1.00 0.12 N ATOM 437 CA ASP S 29 17.291 1.521 4.567 1.00 0.14 C ATOM 438 C ASP S 29 17.321 2.856 5.330 1.00 0.17 C ATOM 439 O ASP S 29 16.405 3.123 6.107 1.00 0.19 O ATOM 440 CB ASP S 29 17.776 0.417 5.506 1.00 0.16 C ATOM 441 CG ASP S 29 16.968 0.347 6.787 1.00 1.17 C ATOM 442 OD1 ASP S 29 15.966 -0.397 6.818 1.00 2.17 O ATOM 443 OD2 ASP S 29 17.338 1.037 7.761 1.00 1.10 O ATOM 0 H ASP S 29 18.501 0.579 3.123 1.00 0.12 H new ATOM 0 HA ASP S 29 16.257 1.377 4.253 1.00 0.14 H new ATOM 0 HB2 ASP S 29 17.720 -0.543 4.992 1.00 0.16 H new ATOM 0 HB3 ASP S 29 18.824 0.587 5.751 1.00 0.16 H new ATOM 448 N ASP S 30 18.330 3.701 5.136 1.00 0.18 N ATOM 449 CA ASP S 30 18.349 4.973 5.862 1.00 0.21 C ATOM 450 C ASP S 30 17.597 6.077 5.099 1.00 0.22 C ATOM 451 O ASP S 30 16.494 6.475 5.473 1.00 0.23 O ATOM 452 CB ASP S 30 19.792 5.411 6.122 1.00 0.23 C ATOM 453 CG ASP S 30 20.546 4.425 6.993 1.00 1.12 C ATOM 454 OD1 ASP S 30 20.514 4.582 8.231 1.00 1.04 O ATOM 455 OD2 ASP S 30 21.169 3.496 6.436 1.00 2.14 O ATOM 0 H ASP S 30 19.118 3.541 4.508 1.00 0.18 H new ATOM 0 HA ASP S 30 17.839 4.816 6.812 1.00 0.21 H new ATOM 0 HB2 ASP S 30 20.312 5.523 5.171 1.00 0.23 H new ATOM 0 HB3 ASP S 30 19.791 6.390 6.602 1.00 0.23 H new ATOM 460 N VAL S 31 18.227 6.558 4.027 1.00 0.21 N ATOM 461 CA VAL S 31 17.647 7.618 3.186 1.00 0.23 C ATOM 462 C VAL S 31 16.771 7.093 2.043 1.00 0.21 C ATOM 463 O VAL S 31 15.593 7.433 1.940 1.00 0.23 O ATOM 464 CB VAL S 31 18.760 8.500 2.584 1.00 0.24 C ATOM 465 CG1 VAL S 31 19.243 9.520 3.604 1.00 1.32 C ATOM 466 CG2 VAL S 31 19.923 7.641 2.097 1.00 1.26 C ATOM 0 H VAL S 31 19.142 6.232 3.716 1.00 0.21 H new ATOM 0 HA VAL S 31 17.006 8.196 3.851 1.00 0.23 H new ATOM 0 HB VAL S 31 18.347 9.035 1.729 1.00 0.24 H new ATOM 0 HG11 VAL S 31 20.028 10.133 3.162 1.00 1.32 H new ATOM 0 HG12 VAL S 31 18.411 10.157 3.904 1.00 1.32 H new ATOM 0 HG13 VAL S 31 19.637 9.002 4.478 1.00 1.32 H new ATOM 0 HG21 VAL S 31 20.697 8.282 1.676 1.00 1.26 H new ATOM 0 HG22 VAL S 31 20.334 7.077 2.934 1.00 1.26 H new ATOM 0 HG23 VAL S 31 19.569 6.949 1.332 1.00 1.26 H new ATOM 470 N GLY S 32 17.370 6.275 1.195 1.00 0.19 N ATOM 471 CA GLY S 32 16.660 5.720 0.050 1.00 0.18 C ATOM 472 C GLY S 32 15.351 5.046 0.439 1.00 0.17 C ATOM 473 O GLY S 32 14.503 4.778 -0.410 1.00 0.18 O ATOM 0 H GLY S 32 18.343 5.980 1.275 1.00 0.19 H new ATOM 0 HA2 GLY S 32 16.455 6.516 -0.666 1.00 0.18 H new ATOM 0 HA3 GLY S 32 17.301 4.996 -0.453 1.00 0.18 H new ATOM 477 N ASN S 33 15.210 4.768 1.731 1.00 0.18 N ATOM 478 CA ASN S 33 14.016 4.118 2.283 1.00 0.19 C ATOM 479 C ASN S 33 12.716 4.820 1.902 1.00 0.23 C ATOM 480 O ASN S 33 11.634 4.339 2.242 1.00 0.26 O ATOM 481 CB ASN S 33 14.127 4.036 3.805 1.00 0.23 C ATOM 482 CG ASN S 33 13.142 3.057 4.412 1.00 1.14 C ATOM 483 OD1 ASN S 33 12.019 3.423 4.760 1.00 2.05 O ATOM 484 ND2 ASN S 33 13.561 1.804 4.544 1.00 1.79 N ATOM 0 H ASN S 33 15.920 4.986 2.430 1.00 0.18 H new ATOM 0 HA ASN S 33 13.976 3.119 1.848 1.00 0.19 H new ATOM 0 HB2 ASN S 33 15.141 3.740 4.076 1.00 0.23 H new ATOM 0 HB3 ASN S 33 13.959 5.025 4.231 1.00 0.23 H new ATOM 0 HD21 ASN S 33 12.944 1.100 4.948 1.00 1.79 H new ATOM 0 HD22 ASN S 33 14.500 1.546 4.242 1.00 1.79 H new ATOM 491 N LYS S 34 12.801 5.942 1.204 1.00 0.25 N ATOM 492 CA LYS S 34 11.600 6.659 0.813 1.00 0.30 C ATOM 493 C LYS S 34 11.024 6.094 -0.481 1.00 0.28 C ATOM 494 O LYS S 34 9.815 6.122 -0.696 1.00 0.43 O ATOM 495 CB LYS S 34 11.888 8.150 0.658 1.00 0.35 C ATOM 496 CG LYS S 34 10.830 9.050 1.280 1.00 0.71 C ATOM 497 CD LYS S 34 9.480 8.891 0.601 1.00 0.43 C ATOM 498 CE LYS S 34 8.377 9.578 1.389 1.00 0.74 C ATOM 499 NZ LYS S 34 8.653 11.028 1.588 1.00 1.04 N ATOM 0 H LYS S 34 13.676 6.370 0.901 1.00 0.25 H new ATOM 0 HA LYS S 34 10.860 6.528 1.603 1.00 0.30 H new ATOM 0 HB2 LYS S 34 12.853 8.373 1.112 1.00 0.35 H new ATOM 0 HB3 LYS S 34 11.973 8.385 -0.403 1.00 0.35 H new ATOM 0 HG2 LYS S 34 10.733 8.817 2.340 1.00 0.71 H new ATOM 0 HG3 LYS S 34 11.151 10.089 1.211 1.00 0.71 H new ATOM 0 HD2 LYS S 34 9.525 9.310 -0.404 1.00 0.43 H new ATOM 0 HD3 LYS S 34 9.247 7.831 0.495 1.00 0.43 H new ATOM 0 HE2 LYS S 34 7.429 9.458 0.865 1.00 0.74 H new ATOM 0 HE3 LYS S 34 8.269 9.093 2.359 1.00 0.74 H new ATOM 0 HZ1 LYS S 34 7.819 11.486 2.009 1.00 1.04 H new ATOM 0 HZ2 LYS S 34 9.468 11.142 2.224 1.00 1.04 H new ATOM 0 HZ3 LYS S 34 8.865 11.470 0.671 1.00 1.04 H new ATOM 513 N ALA S 35 11.900 5.582 -1.337 1.00 0.19 N ATOM 514 CA ALA S 35 11.489 5.011 -2.615 1.00 0.19 C ATOM 515 C ALA S 35 10.414 3.934 -2.446 1.00 0.16 C ATOM 516 O ALA S 35 9.538 3.793 -3.300 1.00 0.18 O ATOM 517 CB ALA S 35 12.699 4.454 -3.349 1.00 0.24 C ATOM 0 H ALA S 35 12.905 5.550 -1.168 1.00 0.19 H new ATOM 0 HA ALA S 35 11.047 5.811 -3.209 1.00 0.19 H new ATOM 0 HB1 ALA S 35 12.383 4.030 -4.302 1.00 0.24 H new ATOM 0 HB2 ALA S 35 13.416 5.255 -3.528 1.00 0.24 H new ATOM 0 HB3 ALA S 35 13.166 3.678 -2.743 1.00 0.24 H new ATOM 523 N ALA S 36 10.477 3.175 -1.350 1.00 0.12 N ATOM 524 CA ALA S 36 9.493 2.122 -1.094 1.00 0.13 C ATOM 525 C ALA S 36 8.220 2.728 -0.513 1.00 0.21 C ATOM 526 O ALA S 36 7.129 2.158 -0.614 1.00 0.59 O ATOM 527 CB ALA S 36 10.064 1.059 -0.158 1.00 0.20 C ATOM 0 H ALA S 36 11.194 3.269 -0.630 1.00 0.12 H new ATOM 0 HA ALA S 36 9.249 1.637 -2.039 1.00 0.13 H new ATOM 0 HB1 ALA S 36 9.314 0.288 0.017 1.00 0.20 H new ATOM 0 HB2 ALA S 36 10.947 0.610 -0.613 1.00 0.20 H new ATOM 0 HB3 ALA S 36 10.339 1.520 0.791 1.00 0.20 H new ATOM 533 N GLU S 37 8.374 3.917 0.062 1.00 0.32 N ATOM 534 CA GLU S 37 7.262 4.621 0.687 1.00 0.32 C ATOM 535 C GLU S 37 6.478 5.382 -0.367 1.00 0.23 C ATOM 536 O GLU S 37 5.273 5.599 -0.232 1.00 0.21 O ATOM 537 CB GLU S 37 7.777 5.581 1.761 1.00 0.42 C ATOM 538 CG GLU S 37 8.274 4.879 3.012 1.00 0.46 C ATOM 539 CD GLU S 37 7.164 4.164 3.759 1.00 1.23 C ATOM 540 OE1 GLU S 37 6.904 2.984 3.446 1.00 2.24 O ATOM 541 OE2 GLU S 37 6.557 4.785 4.657 1.00 1.13 O ATOM 0 H GLU S 37 9.263 4.414 0.107 1.00 0.32 H new ATOM 0 HA GLU S 37 6.604 3.893 1.162 1.00 0.32 H new ATOM 0 HB2 GLU S 37 8.587 6.180 1.344 1.00 0.42 H new ATOM 0 HB3 GLU S 37 6.978 6.271 2.034 1.00 0.42 H new ATOM 0 HG2 GLU S 37 9.045 4.159 2.738 1.00 0.46 H new ATOM 0 HG3 GLU S 37 8.740 5.609 3.673 1.00 0.46 H new ATOM 548 N VAL S 38 7.177 5.783 -1.422 1.00 0.25 N ATOM 549 CA VAL S 38 6.558 6.503 -2.520 1.00 0.25 C ATOM 550 C VAL S 38 5.748 5.535 -3.370 1.00 0.21 C ATOM 551 O VAL S 38 4.631 5.841 -3.787 1.00 0.18 O ATOM 552 CB VAL S 38 7.613 7.208 -3.393 1.00 0.36 C ATOM 553 CG1 VAL S 38 6.961 7.881 -4.591 1.00 0.39 C ATOM 554 CG2 VAL S 38 8.395 8.216 -2.564 1.00 0.45 C ATOM 0 H VAL S 38 8.177 5.619 -1.537 1.00 0.25 H new ATOM 0 HA VAL S 38 5.902 7.267 -2.102 1.00 0.25 H new ATOM 0 HB VAL S 38 8.308 6.457 -3.769 1.00 0.36 H new ATOM 0 HG11 VAL S 38 7.725 8.372 -5.193 1.00 0.39 H new ATOM 0 HG12 VAL S 38 6.449 7.132 -5.195 1.00 0.39 H new ATOM 0 HG13 VAL S 38 6.240 8.622 -4.245 1.00 0.39 H new ATOM 0 HG21 VAL S 38 9.137 8.707 -3.193 1.00 0.45 H new ATOM 0 HG22 VAL S 38 7.712 8.962 -2.159 1.00 0.45 H new ATOM 0 HG23 VAL S 38 8.897 7.702 -1.745 1.00 0.45 H new ATOM 558 N ARG S 39 6.330 4.367 -3.631 1.00 0.25 N ATOM 559 CA ARG S 39 5.654 3.337 -4.408 1.00 0.30 C ATOM 560 C ARG S 39 4.280 3.057 -3.817 1.00 0.31 C ATOM 561 O ARG S 39 3.278 3.021 -4.536 1.00 0.37 O ATOM 562 CB ARG S 39 6.483 2.047 -4.423 1.00 0.41 C ATOM 563 CG ARG S 39 6.170 1.125 -5.596 1.00 0.53 C ATOM 564 CD ARG S 39 4.789 0.497 -5.476 1.00 0.36 C ATOM 565 NE ARG S 39 4.551 -0.504 -6.512 1.00 0.63 N ATOM 566 CZ ARG S 39 3.426 -1.204 -6.618 1.00 0.88 C ATOM 567 NH1 ARG S 39 2.438 -1.013 -5.754 1.00 1.02 N ATOM 568 NH2 ARG S 39 3.288 -2.097 -7.588 1.00 1.24 N ATOM 0 H ARG S 39 7.266 4.113 -3.316 1.00 0.25 H new ATOM 0 HA ARG S 39 5.540 3.694 -5.432 1.00 0.30 H new ATOM 0 HB2 ARG S 39 7.541 2.307 -4.450 1.00 0.41 H new ATOM 0 HB3 ARG S 39 6.312 1.506 -3.492 1.00 0.41 H new ATOM 0 HG2 ARG S 39 6.232 1.689 -6.527 1.00 0.53 H new ATOM 0 HG3 ARG S 39 6.922 0.338 -5.649 1.00 0.53 H new ATOM 0 HD2 ARG S 39 4.685 0.035 -4.494 1.00 0.36 H new ATOM 0 HD3 ARG S 39 4.030 1.276 -5.543 1.00 0.36 H new ATOM 0 HE ARG S 39 5.290 -0.676 -7.193 1.00 0.63 H new ATOM 0 HH11 ARG S 39 2.540 -0.327 -5.006 1.00 1.02 H new ATOM 0 HH12 ARG S 39 1.576 -1.552 -5.838 1.00 1.02 H new ATOM 0 HH21 ARG S 39 4.046 -2.248 -8.254 1.00 1.24 H new ATOM 0 HH22 ARG S 39 2.424 -2.633 -7.668 1.00 1.24 H new ATOM 582 N ASP S 40 4.229 2.868 -2.501 1.00 0.31 N ATOM 583 CA ASP S 40 2.972 2.583 -1.829 1.00 0.37 C ATOM 584 C ASP S 40 2.076 3.820 -1.791 1.00 0.32 C ATOM 585 O ASP S 40 0.859 3.711 -1.641 1.00 0.39 O ATOM 586 CB ASP S 40 3.240 2.090 -0.406 1.00 0.46 C ATOM 587 CG ASP S 40 1.963 1.787 0.354 1.00 0.57 C ATOM 588 OD1 ASP S 40 1.409 2.716 0.976 1.00 0.54 O ATOM 589 OD2 ASP S 40 1.519 0.619 0.326 1.00 0.71 O ATOM 0 H ASP S 40 5.041 2.907 -1.885 1.00 0.31 H new ATOM 0 HA ASP S 40 2.455 1.805 -2.390 1.00 0.37 H new ATOM 0 HB2 ASP S 40 3.857 1.192 -0.446 1.00 0.46 H new ATOM 0 HB3 ASP S 40 3.811 2.845 0.135 1.00 0.46 H new ATOM 594 N ALA S 41 2.685 4.996 -1.929 1.00 0.24 N ATOM 595 CA ALA S 41 1.943 6.251 -1.901 1.00 0.24 C ATOM 596 C ALA S 41 0.983 6.358 -3.082 1.00 0.25 C ATOM 597 O ALA S 41 -0.223 6.529 -2.898 1.00 0.28 O ATOM 598 CB ALA S 41 2.904 7.430 -1.890 1.00 0.26 C ATOM 0 H ALA S 41 3.691 5.104 -2.061 1.00 0.24 H new ATOM 0 HA ALA S 41 1.349 6.269 -0.987 1.00 0.24 H new ATOM 0 HB1 ALA S 41 2.337 8.361 -1.869 1.00 0.26 H new ATOM 0 HB2 ALA S 41 3.540 7.373 -1.007 1.00 0.26 H new ATOM 0 HB3 ALA S 41 3.524 7.403 -2.786 1.00 0.26 H new ATOM 604 N VAL S 42 1.525 6.259 -4.291 1.00 0.25 N ATOM 605 CA VAL S 42 0.716 6.343 -5.505 1.00 0.29 C ATOM 606 C VAL S 42 -0.388 5.296 -5.503 1.00 0.29 C ATOM 607 O VAL S 42 -1.540 5.588 -5.823 1.00 0.29 O ATOM 608 CB VAL S 42 1.575 6.152 -6.764 1.00 0.34 C ATOM 609 CG1 VAL S 42 2.311 7.435 -7.110 1.00 0.36 C ATOM 610 CG2 VAL S 42 2.554 5.004 -6.581 1.00 0.35 C ATOM 0 H VAL S 42 2.522 6.120 -4.458 1.00 0.25 H new ATOM 0 HA VAL S 42 0.273 7.339 -5.519 1.00 0.29 H new ATOM 0 HB VAL S 42 0.912 5.903 -7.593 1.00 0.34 H new ATOM 0 HG11 VAL S 42 2.914 7.279 -8.005 1.00 0.36 H new ATOM 0 HG12 VAL S 42 1.589 8.231 -7.293 1.00 0.36 H new ATOM 0 HG13 VAL S 42 2.959 7.718 -6.281 1.00 0.36 H new ATOM 0 HG21 VAL S 42 3.151 4.888 -7.485 1.00 0.35 H new ATOM 0 HG22 VAL S 42 3.210 5.217 -5.737 1.00 0.35 H new ATOM 0 HG23 VAL S 42 2.003 4.083 -6.389 1.00 0.35 H new ATOM 614 N SER S 43 -0.016 4.077 -5.144 1.00 0.30 N ATOM 615 CA SER S 43 -0.968 2.974 -5.086 1.00 0.32 C ATOM 616 C SER S 43 -2.162 3.359 -4.216 1.00 0.28 C ATOM 617 O SER S 43 -3.314 3.274 -4.642 1.00 0.27 O ATOM 618 CB SER S 43 -0.296 1.714 -4.534 1.00 0.34 C ATOM 619 OG SER S 43 0.780 1.307 -5.361 1.00 1.24 O ATOM 0 H SER S 43 0.939 3.824 -4.888 1.00 0.30 H new ATOM 0 HA SER S 43 -1.319 2.763 -6.096 1.00 0.32 H new ATOM 0 HB2 SER S 43 0.069 1.905 -3.525 1.00 0.34 H new ATOM 0 HB3 SER S 43 -1.028 0.909 -4.462 1.00 0.34 H new ATOM 0 HG SER S 43 1.589 1.801 -5.112 1.00 1.24 H new ATOM 625 N SER S 44 -1.862 3.779 -2.991 1.00 0.27 N ATOM 626 CA SER S 44 -2.886 4.194 -2.034 1.00 0.25 C ATOM 627 C SER S 44 -3.863 5.199 -2.647 1.00 0.22 C ATOM 628 O SER S 44 -5.065 5.139 -2.386 1.00 0.21 O ATOM 629 CB SER S 44 -2.233 4.799 -0.792 1.00 0.26 C ATOM 630 OG SER S 44 -1.394 3.857 -0.147 1.00 1.31 O ATOM 0 H SER S 44 -0.909 3.842 -2.634 1.00 0.27 H new ATOM 0 HA SER S 44 -3.451 3.305 -1.754 1.00 0.25 H new ATOM 0 HB2 SER S 44 -1.651 5.676 -1.074 1.00 0.26 H new ATOM 0 HB3 SER S 44 -3.004 5.138 -0.100 1.00 0.26 H new ATOM 0 HG SER S 44 -0.618 3.668 -0.714 1.00 1.31 H new ATOM 636 N THR S 45 -3.347 6.121 -3.457 1.00 0.22 N ATOM 637 CA THR S 45 -4.187 7.134 -4.097 1.00 0.22 C ATOM 638 C THR S 45 -5.269 6.476 -4.947 1.00 0.21 C ATOM 639 O THR S 45 -6.417 6.926 -4.980 1.00 0.19 O ATOM 640 CB THR S 45 -3.353 8.080 -4.981 1.00 0.26 C ATOM 641 OG1 THR S 45 -2.297 8.667 -4.209 1.00 0.74 O ATOM 642 CG2 THR S 45 -4.223 9.180 -5.572 1.00 0.81 C ATOM 0 H THR S 45 -2.355 6.189 -3.686 1.00 0.22 H new ATOM 0 HA THR S 45 -4.652 7.717 -3.302 1.00 0.22 H new ATOM 0 HB THR S 45 -2.928 7.496 -5.797 1.00 0.26 H new ATOM 0 HG1 THR S 45 -1.770 9.266 -4.778 1.00 0.74 H new ATOM 0 HG21 THR S 45 -3.611 9.835 -6.192 1.00 0.81 H new ATOM 0 HG22 THR S 45 -5.009 8.734 -6.181 1.00 0.81 H new ATOM 0 HG23 THR S 45 -4.673 9.760 -4.766 1.00 0.81 H new ATOM 650 N VAL S 46 -4.890 5.396 -5.616 1.00 0.24 N ATOM 651 CA VAL S 46 -5.817 4.656 -6.459 1.00 0.25 C ATOM 652 C VAL S 46 -6.774 3.865 -5.581 1.00 0.23 C ATOM 653 O VAL S 46 -7.981 4.099 -5.587 1.00 0.21 O ATOM 654 CB VAL S 46 -5.074 3.690 -7.400 1.00 0.30 C ATOM 655 CG1 VAL S 46 -6.058 2.944 -8.290 1.00 0.34 C ATOM 656 CG2 VAL S 46 -4.052 4.441 -8.239 1.00 0.32 C ATOM 0 H VAL S 46 -3.945 5.013 -5.591 1.00 0.24 H new ATOM 0 HA VAL S 46 -6.366 5.372 -7.070 1.00 0.25 H new ATOM 0 HB VAL S 46 -4.544 2.958 -6.791 1.00 0.30 H new ATOM 0 HG11 VAL S 46 -5.513 2.267 -8.947 1.00 0.34 H new ATOM 0 HG12 VAL S 46 -6.747 2.371 -7.670 1.00 0.34 H new ATOM 0 HG13 VAL S 46 -6.619 3.659 -8.891 1.00 0.34 H new ATOM 0 HG21 VAL S 46 -3.537 3.741 -8.898 1.00 0.32 H new ATOM 0 HG22 VAL S 46 -4.559 5.198 -8.838 1.00 0.32 H new ATOM 0 HG23 VAL S 46 -3.327 4.923 -7.583 1.00 0.32 H new ATOM 660 N GLU S 47 -6.202 2.924 -4.835 1.00 0.24 N ATOM 661 CA GLU S 47 -6.949 2.084 -3.902 1.00 0.25 C ATOM 662 C GLU S 47 -8.016 2.863 -3.130 1.00 0.19 C ATOM 663 O GLU S 47 -9.000 2.286 -2.664 1.00 0.18 O ATOM 664 CB GLU S 47 -5.984 1.427 -2.923 1.00 0.30 C ATOM 665 CG GLU S 47 -5.469 0.085 -3.392 1.00 0.41 C ATOM 666 CD GLU S 47 -4.151 -0.289 -2.740 1.00 1.37 C ATOM 667 OE1 GLU S 47 -4.173 -0.775 -1.591 1.00 2.44 O ATOM 668 OE2 GLU S 47 -3.097 -0.095 -3.381 1.00 1.32 O ATOM 0 H GLU S 47 -5.203 2.721 -4.860 1.00 0.24 H new ATOM 0 HA GLU S 47 -7.467 1.327 -4.491 1.00 0.25 H new ATOM 0 HB2 GLU S 47 -5.138 2.094 -2.756 1.00 0.30 H new ATOM 0 HB3 GLU S 47 -6.484 1.300 -1.963 1.00 0.30 H new ATOM 0 HG2 GLU S 47 -6.211 -0.683 -3.172 1.00 0.41 H new ATOM 0 HG3 GLU S 47 -5.343 0.105 -4.474 1.00 0.41 H new ATOM 675 N SER S 48 -7.867 4.178 -3.058 1.00 0.17 N ATOM 676 CA SER S 48 -8.807 4.993 -2.303 1.00 0.16 C ATOM 677 C SER S 48 -10.014 5.381 -3.149 1.00 0.17 C ATOM 678 O SER S 48 -11.151 5.050 -2.813 1.00 0.19 O ATOM 679 CB SER S 48 -8.124 6.253 -1.768 1.00 0.20 C ATOM 680 OG SER S 48 -7.105 5.929 -0.839 1.00 1.00 O ATOM 0 H SER S 48 -7.114 4.698 -3.507 1.00 0.17 H new ATOM 0 HA SER S 48 -9.156 4.392 -1.463 1.00 0.16 H new ATOM 0 HB2 SER S 48 -7.698 6.818 -2.597 1.00 0.20 H new ATOM 0 HB3 SER S 48 -8.864 6.896 -1.291 1.00 0.20 H new ATOM 0 HG SER S 48 -6.244 5.872 -1.304 1.00 1.00 H new ATOM 686 N ILE S 49 -9.760 6.083 -4.245 1.00 0.18 N ATOM 687 CA ILE S 49 -10.831 6.516 -5.134 1.00 0.23 C ATOM 688 C ILE S 49 -11.556 5.338 -5.763 1.00 0.21 C ATOM 689 O ILE S 49 -12.668 5.479 -6.270 1.00 0.25 O ATOM 690 CB ILE S 49 -10.319 7.430 -6.258 1.00 0.30 C ATOM 691 CG1 ILE S 49 -9.008 6.891 -6.845 1.00 0.29 C ATOM 692 CG2 ILE S 49 -10.147 8.848 -5.743 1.00 0.34 C ATOM 693 CD1 ILE S 49 -9.193 5.722 -7.795 1.00 0.32 C ATOM 0 H ILE S 49 -8.825 6.364 -4.540 1.00 0.18 H new ATOM 0 HA ILE S 49 -11.524 7.076 -4.506 1.00 0.23 H new ATOM 0 HB ILE S 49 -11.058 7.444 -7.059 1.00 0.30 H new ATOM 0 HG12 ILE S 49 -8.499 7.698 -7.372 1.00 0.29 H new ATOM 0 HG13 ILE S 49 -8.356 6.583 -6.028 1.00 0.29 H new ATOM 0 HG21 ILE S 49 -9.784 9.486 -6.549 1.00 0.34 H new ATOM 0 HG22 ILE S 49 -11.106 9.224 -5.386 1.00 0.34 H new ATOM 0 HG23 ILE S 49 -9.428 8.853 -4.924 1.00 0.34 H new ATOM 0 HD11 ILE S 49 -8.221 5.398 -8.167 1.00 0.32 H new ATOM 0 HD12 ILE S 49 -9.673 4.897 -7.268 1.00 0.32 H new ATOM 0 HD13 ILE S 49 -9.818 6.030 -8.633 1.00 0.32 H new ATOM 700 N LYS S 50 -10.919 4.182 -5.763 1.00 0.19 N ATOM 701 CA LYS S 50 -11.522 3.013 -6.369 1.00 0.22 C ATOM 702 C LYS S 50 -12.550 2.337 -5.458 1.00 0.20 C ATOM 703 O LYS S 50 -13.721 2.245 -5.823 1.00 0.21 O ATOM 704 CB LYS S 50 -10.446 2.013 -6.797 1.00 0.28 C ATOM 705 CG LYS S 50 -9.553 1.547 -5.667 1.00 0.33 C ATOM 706 CD LYS S 50 -9.217 0.074 -5.790 1.00 0.36 C ATOM 707 CE LYS S 50 -7.929 -0.140 -6.572 1.00 1.13 C ATOM 708 NZ LYS S 50 -8.055 0.312 -7.986 1.00 1.59 N ATOM 0 H LYS S 50 -9.996 4.029 -5.356 1.00 0.19 H new ATOM 0 HA LYS S 50 -12.061 3.359 -7.251 1.00 0.22 H new ATOM 0 HB2 LYS S 50 -10.929 1.145 -7.246 1.00 0.28 H new ATOM 0 HB3 LYS S 50 -9.828 2.469 -7.570 1.00 0.28 H new ATOM 0 HG2 LYS S 50 -8.633 2.131 -5.665 1.00 0.33 H new ATOM 0 HG3 LYS S 50 -10.048 1.729 -4.713 1.00 0.33 H new ATOM 0 HD2 LYS S 50 -9.117 -0.362 -4.796 1.00 0.36 H new ATOM 0 HD3 LYS S 50 -10.036 -0.447 -6.286 1.00 0.36 H new ATOM 0 HE2 LYS S 50 -7.117 0.403 -6.089 1.00 1.13 H new ATOM 0 HE3 LYS S 50 -7.663 -1.197 -6.551 1.00 1.13 H new ATOM 0 HZ1 LYS S 50 -7.194 0.057 -8.510 1.00 1.59 H new ATOM 0 HZ2 LYS S 50 -8.877 -0.149 -8.426 1.00 1.59 H new ATOM 0 HZ3 LYS S 50 -8.182 1.344 -8.011 1.00 1.59 H new ATOM 722 N ASP S 51 -12.132 1.866 -4.282 1.00 0.19 N ATOM 723 CA ASP S 51 -13.050 1.167 -3.386 1.00 0.24 C ATOM 724 C ASP S 51 -13.854 2.077 -2.465 1.00 0.24 C ATOM 725 O ASP S 51 -15.025 1.804 -2.203 1.00 0.29 O ATOM 726 CB ASP S 51 -12.292 0.128 -2.568 1.00 0.31 C ATOM 727 CG ASP S 51 -12.373 -1.251 -3.188 1.00 0.76 C ATOM 728 OD1 ASP S 51 -13.257 -2.031 -2.779 1.00 1.03 O ATOM 729 OD2 ASP S 51 -11.563 -1.547 -4.090 1.00 1.06 O ATOM 0 H ASP S 51 -11.178 1.954 -3.933 1.00 0.19 H new ATOM 0 HA ASP S 51 -13.783 0.684 -4.033 1.00 0.24 H new ATOM 0 HB2 ASP S 51 -11.247 0.426 -2.482 1.00 0.31 H new ATOM 0 HB3 ASP S 51 -12.698 0.095 -1.557 1.00 0.31 H new ATOM 734 N LYS S 52 -13.251 3.139 -1.961 1.00 0.23 N ATOM 735 CA LYS S 52 -13.977 4.027 -1.067 1.00 0.31 C ATOM 736 C LYS S 52 -14.880 4.959 -1.859 1.00 0.29 C ATOM 737 O LYS S 52 -15.982 5.288 -1.423 1.00 0.31 O ATOM 738 CB LYS S 52 -13.021 4.810 -0.179 1.00 0.41 C ATOM 739 CG LYS S 52 -13.723 5.805 0.732 1.00 0.43 C ATOM 740 CD LYS S 52 -12.756 6.462 1.703 1.00 1.03 C ATOM 741 CE LYS S 52 -12.393 5.530 2.847 1.00 1.73 C ATOM 742 NZ LYS S 52 -11.405 6.148 3.773 1.00 2.23 N ATOM 0 H LYS S 52 -12.284 3.405 -2.148 1.00 0.23 H new ATOM 0 HA LYS S 52 -14.605 3.418 -0.417 1.00 0.31 H new ATOM 0 HB2 LYS S 52 -12.448 4.111 0.431 1.00 0.41 H new ATOM 0 HB3 LYS S 52 -12.308 5.344 -0.807 1.00 0.41 H new ATOM 0 HG2 LYS S 52 -14.208 6.572 0.128 1.00 0.43 H new ATOM 0 HG3 LYS S 52 -14.508 5.295 1.290 1.00 0.43 H new ATOM 0 HD2 LYS S 52 -11.851 6.757 1.172 1.00 1.03 H new ATOM 0 HD3 LYS S 52 -13.203 7.372 2.102 1.00 1.03 H new ATOM 0 HE2 LYS S 52 -13.294 5.266 3.401 1.00 1.73 H new ATOM 0 HE3 LYS S 52 -11.984 4.603 2.445 1.00 1.73 H new ATOM 0 HZ1 LYS S 52 -11.183 5.481 4.540 1.00 2.23 H new ATOM 0 HZ2 LYS S 52 -10.535 6.377 3.251 1.00 2.23 H new ATOM 0 HZ3 LYS S 52 -11.805 7.019 4.177 1.00 2.23 H new ATOM 756 N LEU S 53 -14.409 5.381 -3.027 1.00 0.27 N ATOM 757 CA LEU S 53 -15.203 6.240 -3.889 1.00 0.30 C ATOM 758 C LEU S 53 -16.107 5.370 -4.745 1.00 0.28 C ATOM 759 O LEU S 53 -16.955 5.863 -5.490 1.00 0.33 O ATOM 760 CB LEU S 53 -14.306 7.114 -4.771 1.00 0.34 C ATOM 761 CG LEU S 53 -14.505 8.616 -4.590 1.00 0.53 C ATOM 762 CD1 LEU S 53 -15.925 9.004 -4.972 1.00 0.66 C ATOM 763 CD2 LEU S 53 -14.202 9.019 -3.155 1.00 0.63 C ATOM 0 H LEU S 53 -13.488 5.143 -3.394 1.00 0.27 H new ATOM 0 HA LEU S 53 -15.807 6.908 -3.275 1.00 0.30 H new ATOM 0 HB2 LEU S 53 -13.264 6.871 -4.560 1.00 0.34 H new ATOM 0 HB3 LEU S 53 -14.488 6.860 -5.815 1.00 0.34 H new ATOM 0 HG LEU S 53 -13.815 9.147 -5.246 1.00 0.53 H new ATOM 0 HD11 LEU S 53 -16.057 10.078 -4.839 1.00 0.66 H new ATOM 0 HD12 LEU S 53 -16.106 8.742 -6.015 1.00 0.66 H new ATOM 0 HD13 LEU S 53 -16.632 8.470 -4.336 1.00 0.66 H new ATOM 0 HD21 LEU S 53 -14.348 10.093 -3.040 1.00 0.63 H new ATOM 0 HD22 LEU S 53 -14.871 8.487 -2.479 1.00 0.63 H new ATOM 0 HD23 LEU S 53 -13.169 8.766 -2.916 1.00 0.63 H new ATOM 775 N SER S 54 -15.897 4.061 -4.622 1.00 0.24 N ATOM 776 CA SER S 54 -16.671 3.065 -5.353 1.00 0.27 C ATOM 777 C SER S 54 -18.160 3.397 -5.330 1.00 0.32 C ATOM 778 O SER S 54 -18.858 3.233 -6.332 1.00 0.41 O ATOM 779 CB SER S 54 -16.452 1.679 -4.748 1.00 0.28 C ATOM 780 OG SER S 54 -17.173 0.690 -5.461 1.00 0.86 O ATOM 0 H SER S 54 -15.184 3.662 -4.011 1.00 0.24 H new ATOM 0 HA SER S 54 -16.329 3.072 -6.388 1.00 0.27 H new ATOM 0 HB2 SER S 54 -15.389 1.438 -4.760 1.00 0.28 H new ATOM 0 HB3 SER S 54 -16.767 1.681 -3.704 1.00 0.28 H new ATOM 0 HG SER S 54 -17.014 -0.187 -5.054 1.00 0.86 H new ATOM 786 N GLY S 55 -18.638 3.863 -4.181 1.00 0.30 N ATOM 787 CA GLY S 55 -20.039 4.212 -4.045 1.00 0.35 C ATOM 788 C GLY S 55 -20.646 3.669 -2.767 1.00 0.43 C ATOM 789 O GLY S 55 -21.616 4.222 -2.249 1.00 0.52 O ATOM 0 H GLY S 55 -18.078 4.005 -3.340 1.00 0.30 H new ATOM 0 HA2 GLY S 55 -20.144 5.297 -4.062 1.00 0.35 H new ATOM 0 HA3 GLY S 55 -20.592 3.825 -4.901 1.00 0.35 H new