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 17 LYS NZ :NH3+ -111:sc= 0.522 (180deg=0) USER MOD Set 1.2: S 21 HIS : no HE2:sc= -1.45 K(o=-1.1,f=-5.9!) USER MOD Set 1.3: S 33 ASN : amide:sc= -0.171 X(o=-1.1,f=-1.3) USER MOD Single : S 3 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : S 5 THR OG1 : rot -9:sc= 1.17 USER MOD Single : S 8 GLN :FLIP amide:sc= 0.526 F(o=-1.5,f=0.53) USER MOD Single : S 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 10 LYS NZ :NH3+ 163:sc= -0.0694 (180deg=-0.382) USER MOD Single : S 11 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : S 19 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : S 23 LYS NZ :NH3+ 153:sc= -0.487 (180deg=-1.46!) USER MOD Single : S 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 28 LYS NZ :NH3+ 169:sc= -0.0333 (180deg=-0.232) USER MOD Single : S 34 LYS NZ :NH3+ -157:sc= -0.115 (180deg=-0.608) USER MOD Single : S 43 SER OG : rot 83:sc= 0.101 USER MOD Single : S 44 SER OG : rot 68:sc= 1.21 USER MOD Single : S 45 THR OG1 : rot -84:sc= 1.16 USER MOD Single : S 48 SER OG : rot 77:sc= 1.1 USER MOD Single : S 50 LYS NZ :NH3+ -167:sc= -0.884 (180deg=-1.19) USER MOD Single : S 52 LYS NZ :NH3+ -155:sc= -0.104 (180deg=-0.728) USER MOD Single : S 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N GLN S 3 -12.902 -3.052 0.562 1.00 0.47 N ATOM 33 CA GLN S 3 -12.226 -4.339 0.406 1.00 0.32 C ATOM 34 C GLN S 3 -10.846 -4.219 -0.208 1.00 0.20 C ATOM 35 O GLN S 3 -10.073 -5.188 -0.194 1.00 0.16 O ATOM 36 CB GLN S 3 -13.085 -5.297 -0.425 1.00 0.41 C ATOM 37 CG GLN S 3 -13.356 -4.811 -1.838 1.00 1.00 C ATOM 38 CD GLN S 3 -14.146 -5.813 -2.656 1.00 1.06 C ATOM 39 OE1 GLN S 3 -14.955 -6.570 -2.118 1.00 1.31 O ATOM 40 NE2 GLN S 3 -13.914 -5.827 -3.963 1.00 1.80 N ATOM 0 HA GLN S 3 -12.092 -4.738 1.411 1.00 0.32 H new ATOM 0 HB2 GLN S 3 -12.588 -6.266 -0.473 1.00 0.41 H new ATOM 0 HB3 GLN S 3 -14.036 -5.452 0.084 1.00 0.41 H new ATOM 0 HG2 GLN S 3 -13.903 -3.869 -1.796 1.00 1.00 H new ATOM 0 HG3 GLN S 3 -12.408 -4.607 -2.336 1.00 1.00 H new ATOM 0 HE21 GLN S 3 -13.235 -5.182 -4.367 1.00 1.80 H new ATOM 0 HE22 GLN S 3 -14.415 -6.483 -4.563 1.00 1.80 H new ATOM 49 N GLU S 4 -10.518 -3.058 -0.754 1.00 0.22 N ATOM 50 CA GLU S 4 -9.232 -2.931 -1.403 1.00 0.23 C ATOM 51 C GLU S 4 -8.098 -3.165 -0.424 1.00 0.21 C ATOM 52 O GLU S 4 -6.991 -3.494 -0.824 1.00 0.27 O ATOM 53 CB GLU S 4 -9.070 -1.585 -2.117 1.00 0.28 C ATOM 54 CG GLU S 4 -8.615 -0.456 -1.213 1.00 0.28 C ATOM 55 CD GLU S 4 -9.305 -0.476 0.131 1.00 0.92 C ATOM 56 OE1 GLU S 4 -10.550 -0.557 0.156 1.00 1.37 O ATOM 57 OE2 GLU S 4 -8.601 -0.409 1.159 1.00 1.34 O ATOM 0 H GLU S 4 -11.102 -2.222 -0.760 1.00 0.22 H new ATOM 0 HA GLU S 4 -9.189 -3.706 -2.168 1.00 0.23 H new ATOM 0 HB2 GLU S 4 -8.350 -1.700 -2.927 1.00 0.28 H new ATOM 0 HB3 GLU S 4 -10.021 -1.311 -2.572 1.00 0.28 H new ATOM 0 HG2 GLU S 4 -7.537 -0.525 -1.065 1.00 0.28 H new ATOM 0 HG3 GLU S 4 -8.809 0.498 -1.703 1.00 0.28 H new ATOM 64 N THR S 5 -8.361 -3.005 0.863 1.00 0.17 N ATOM 65 CA THR S 5 -7.318 -3.237 1.839 1.00 0.20 C ATOM 66 C THR S 5 -6.864 -4.683 1.742 1.00 0.20 C ATOM 67 O THR S 5 -5.717 -4.966 1.405 1.00 0.22 O ATOM 68 CB THR S 5 -7.794 -2.952 3.276 1.00 0.21 C ATOM 69 OG1 THR S 5 -8.261 -1.603 3.386 1.00 0.99 O ATOM 70 CG2 THR S 5 -6.669 -3.185 4.274 1.00 1.04 C ATOM 0 H THR S 5 -9.264 -2.723 1.246 1.00 0.17 H new ATOM 0 HA THR S 5 -6.496 -2.555 1.620 1.00 0.20 H new ATOM 0 HB THR S 5 -8.612 -3.636 3.503 1.00 0.21 H new ATOM 0 HG1 THR S 5 -8.037 -1.111 2.568 1.00 0.99 H new ATOM 0 HG21 THR S 5 -7.028 -2.978 5.282 1.00 1.04 H new ATOM 0 HG22 THR S 5 -6.337 -4.222 4.213 1.00 1.04 H new ATOM 0 HG23 THR S 5 -5.835 -2.523 4.043 1.00 1.04 H new ATOM 78 N ARG S 6 -7.784 -5.595 2.026 1.00 0.19 N ATOM 79 CA ARG S 6 -7.488 -7.015 1.964 1.00 0.20 C ATOM 80 C ARG S 6 -6.649 -7.383 0.749 1.00 0.17 C ATOM 81 O ARG S 6 -5.486 -7.758 0.895 1.00 0.17 O ATOM 82 CB ARG S 6 -8.791 -7.818 1.958 1.00 0.27 C ATOM 83 CG ARG S 6 -9.760 -7.394 3.049 1.00 0.82 C ATOM 84 CD ARG S 6 -11.110 -8.084 2.919 1.00 0.61 C ATOM 85 NE ARG S 6 -11.605 -8.072 1.545 1.00 0.94 N ATOM 86 CZ ARG S 6 -12.806 -8.519 1.188 1.00 1.24 C ATOM 87 NH1 ARG S 6 -13.640 -8.994 2.105 1.00 1.00 N ATOM 88 NH2 ARG S 6 -13.175 -8.488 -0.085 1.00 1.95 N ATOM 0 H ARG S 6 -8.741 -5.374 2.301 1.00 0.19 H new ATOM 0 HA ARG S 6 -6.901 -7.261 2.849 1.00 0.20 H new ATOM 0 HB2 ARG S 6 -9.275 -7.706 0.988 1.00 0.27 H new ATOM 0 HB3 ARG S 6 -8.559 -8.876 2.078 1.00 0.27 H new ATOM 0 HG2 ARG S 6 -9.329 -7.623 4.024 1.00 0.82 H new ATOM 0 HG3 ARG S 6 -9.901 -6.314 3.008 1.00 0.82 H new ATOM 0 HD2 ARG S 6 -11.024 -9.115 3.264 1.00 0.61 H new ATOM 0 HD3 ARG S 6 -11.833 -7.590 3.568 1.00 0.61 H new ATOM 0 HE ARG S 6 -10.995 -7.700 0.817 1.00 0.94 H new ATOM 0 HH11 ARG S 6 -13.360 -9.017 3.086 1.00 1.00 H new ATOM 0 HH12 ARG S 6 -14.560 -9.336 1.829 1.00 1.00 H new ATOM 0 HH21 ARG S 6 -12.538 -8.121 -0.792 1.00 1.95 H new ATOM 0 HH22 ARG S 6 -14.096 -8.831 -0.357 1.00 1.95 H new ATOM 102 N ASP S 7 -7.202 -7.232 -0.449 1.00 0.17 N ATOM 103 CA ASP S 7 -6.476 -7.617 -1.668 1.00 0.18 C ATOM 104 C ASP S 7 -5.377 -6.647 -2.094 1.00 0.16 C ATOM 105 O ASP S 7 -4.267 -7.076 -2.403 1.00 0.16 O ATOM 106 CB ASP S 7 -7.458 -7.797 -2.811 1.00 0.24 C ATOM 107 CG ASP S 7 -6.792 -8.295 -4.078 1.00 0.73 C ATOM 108 OD1 ASP S 7 -6.453 -7.458 -4.939 1.00 1.06 O ATOM 109 OD2 ASP S 7 -6.610 -9.523 -4.209 1.00 1.30 O ATOM 0 H ASP S 7 -8.135 -6.853 -0.609 1.00 0.17 H new ATOM 0 HA ASP S 7 -5.971 -8.552 -1.424 1.00 0.18 H new ATOM 0 HB2 ASP S 7 -8.234 -8.502 -2.511 1.00 0.24 H new ATOM 0 HB3 ASP S 7 -7.952 -6.847 -3.014 1.00 0.24 H new ATOM 114 N GLN S 8 -5.666 -5.356 -2.116 1.00 0.17 N ATOM 115 CA GLN S 8 -4.668 -4.386 -2.559 1.00 0.18 C ATOM 116 C GLN S 8 -3.641 -4.103 -1.471 1.00 0.17 C ATOM 117 O GLN S 8 -2.456 -4.348 -1.662 1.00 0.17 O ATOM 118 CB GLN S 8 -5.325 -3.085 -3.022 1.00 0.19 C ATOM 119 CG GLN S 8 -6.413 -3.289 -4.063 1.00 0.31 C ATOM 120 CD GLN S 8 -5.866 -3.790 -5.386 1.00 0.49 C ATOM 121 OE1 GLN S 8 -5.507 -2.863 -6.266 1.00 1.34 O flip ATOM 122 NE2 GLN S 8 -5.768 -4.996 -5.614 1.00 1.25 N flip ATOM 0 H GLN S 8 -6.563 -4.957 -1.839 1.00 0.17 H new ATOM 0 HA GLN S 8 -4.147 -4.828 -3.408 1.00 0.18 H new ATOM 0 HB2 GLN S 8 -5.752 -2.576 -2.158 1.00 0.19 H new ATOM 0 HB3 GLN S 8 -4.559 -2.427 -3.433 1.00 0.19 H new ATOM 0 HG2 GLN S 8 -7.145 -4.002 -3.683 1.00 0.31 H new ATOM 0 HG3 GLN S 8 -6.938 -2.348 -4.224 1.00 0.31 H new ATOM 0 HE21 GLN S 8 -6.056 -5.674 -4.908 1.00 1.25 H new ATOM 0 HE22 GLN S 8 -5.399 -5.318 -6.509 1.00 1.25 H new ATOM 131 N MET S 9 -4.086 -3.582 -0.335 1.00 0.18 N ATOM 132 CA MET S 9 -3.160 -3.278 0.755 1.00 0.20 C ATOM 133 C MET S 9 -2.207 -4.446 1.009 1.00 0.19 C ATOM 134 O MET S 9 -0.997 -4.254 1.070 1.00 0.20 O ATOM 135 CB MET S 9 -3.901 -2.917 2.043 1.00 0.24 C ATOM 136 CG MET S 9 -3.005 -2.291 3.102 1.00 0.27 C ATOM 137 SD MET S 9 -1.935 -3.494 3.918 1.00 1.34 S ATOM 138 CE MET S 9 -0.601 -2.437 4.478 1.00 0.80 C ATOM 0 H MET S 9 -5.064 -3.363 -0.143 1.00 0.18 H new ATOM 0 HA MET S 9 -2.577 -2.411 0.445 1.00 0.20 H new ATOM 0 HB2 MET S 9 -4.709 -2.225 1.806 1.00 0.24 H new ATOM 0 HB3 MET S 9 -4.361 -3.816 2.453 1.00 0.24 H new ATOM 0 HG2 MET S 9 -2.389 -1.519 2.640 1.00 0.27 H new ATOM 0 HG3 MET S 9 -3.625 -1.798 3.850 1.00 0.27 H new ATOM 0 HE1 MET S 9 0.143 -3.037 5.003 1.00 0.80 H new ATOM 0 HE2 MET S 9 -0.136 -1.952 3.620 1.00 0.80 H new ATOM 0 HE3 MET S 9 -0.997 -1.678 5.153 1.00 0.80 H new ATOM 148 N LYS S 10 -2.744 -5.657 1.155 1.00 0.19 N ATOM 149 CA LYS S 10 -1.906 -6.825 1.411 1.00 0.21 C ATOM 150 C LYS S 10 -0.943 -7.112 0.257 1.00 0.19 C ATOM 151 O LYS S 10 0.233 -7.394 0.483 1.00 0.21 O ATOM 152 CB LYS S 10 -2.777 -8.052 1.662 1.00 0.25 C ATOM 153 CG LYS S 10 -1.987 -9.303 2.013 1.00 1.11 C ATOM 154 CD LYS S 10 -2.902 -10.496 2.242 1.00 1.64 C ATOM 155 CE LYS S 10 -3.605 -10.918 0.960 1.00 2.24 C ATOM 156 NZ LYS S 10 -2.637 -11.285 -0.110 1.00 3.19 N ATOM 0 H LYS S 10 -3.744 -5.853 1.101 1.00 0.19 H new ATOM 0 HA LYS S 10 -1.310 -6.603 2.296 1.00 0.21 H new ATOM 0 HB2 LYS S 10 -3.472 -7.833 2.472 1.00 0.25 H new ATOM 0 HB3 LYS S 10 -3.376 -8.249 0.773 1.00 0.25 H new ATOM 0 HG2 LYS S 10 -1.287 -9.530 1.209 1.00 1.11 H new ATOM 0 HG3 LYS S 10 -1.395 -9.121 2.910 1.00 1.11 H new ATOM 0 HD2 LYS S 10 -2.320 -11.332 2.631 1.00 1.64 H new ATOM 0 HD3 LYS S 10 -3.645 -10.245 2.999 1.00 1.64 H new ATOM 0 HE2 LYS S 10 -4.257 -11.767 1.166 1.00 2.24 H new ATOM 0 HE3 LYS S 10 -4.241 -10.105 0.610 1.00 2.24 H new ATOM 0 HZ1 LYS S 10 -3.126 -11.830 -0.849 1.00 3.19 H new ATOM 0 HZ2 LYS S 10 -2.235 -10.421 -0.526 1.00 3.19 H new ATOM 0 HZ3 LYS S 10 -1.873 -11.861 0.296 1.00 3.19 H new ATOM 170 N ASN S 11 -1.442 -7.041 -0.974 1.00 0.16 N ATOM 171 CA ASN S 11 -0.621 -7.330 -2.152 1.00 0.17 C ATOM 172 C ASN S 11 0.207 -6.128 -2.597 1.00 0.15 C ATOM 173 O ASN S 11 1.433 -6.194 -2.605 1.00 0.15 O ATOM 174 CB ASN S 11 -1.510 -7.811 -3.301 1.00 0.20 C ATOM 175 CG ASN S 11 -0.712 -8.196 -4.531 1.00 0.31 C ATOM 176 OD1 ASN S 11 0.429 -8.650 -4.430 1.00 0.99 O ATOM 177 ND2 ASN S 11 -1.310 -8.016 -5.704 1.00 1.27 N ATOM 0 H ASN S 11 -2.407 -6.787 -1.184 1.00 0.16 H new ATOM 0 HA ASN S 11 0.081 -8.116 -1.873 1.00 0.17 H new ATOM 0 HB2 ASN S 11 -2.095 -8.668 -2.969 1.00 0.20 H new ATOM 0 HB3 ASN S 11 -2.217 -7.024 -3.563 1.00 0.20 H new ATOM 0 HD21 ASN S 11 -0.823 -8.257 -6.567 1.00 1.27 H new ATOM 0 HD22 ASN S 11 -2.256 -7.637 -5.741 1.00 1.27 H new ATOM 184 N ALA S 12 -0.458 -5.040 -2.977 1.00 0.16 N ATOM 185 CA ALA S 12 0.242 -3.837 -3.421 1.00 0.17 C ATOM 186 C ALA S 12 1.405 -3.520 -2.495 1.00 0.15 C ATOM 187 O ALA S 12 2.539 -3.349 -2.944 1.00 0.16 O ATOM 188 CB ALA S 12 -0.715 -2.657 -3.497 1.00 0.20 C ATOM 0 H ALA S 12 -1.475 -4.966 -2.987 1.00 0.16 H new ATOM 0 HA ALA S 12 0.639 -4.023 -4.419 1.00 0.17 H new ATOM 0 HB1 ALA S 12 -0.174 -1.771 -3.830 1.00 0.20 H new ATOM 0 HB2 ALA S 12 -1.514 -2.881 -4.204 1.00 0.20 H new ATOM 0 HB3 ALA S 12 -1.144 -2.472 -2.512 1.00 0.20 H new ATOM 194 N ALA S 13 1.118 -3.440 -1.202 1.00 0.15 N ATOM 195 CA ALA S 13 2.162 -3.174 -0.222 1.00 0.15 C ATOM 196 C ALA S 13 3.242 -4.236 -0.346 1.00 0.13 C ATOM 197 O ALA S 13 4.419 -3.921 -0.508 1.00 0.12 O ATOM 198 CB ALA S 13 1.599 -3.147 1.190 1.00 0.18 C ATOM 0 H ALA S 13 0.183 -3.554 -0.811 1.00 0.15 H new ATOM 0 HA ALA S 13 2.590 -2.191 -0.420 1.00 0.15 H new ATOM 0 HB1 ALA S 13 2.403 -2.946 1.898 1.00 0.18 H new ATOM 0 HB2 ALA S 13 0.844 -2.364 1.266 1.00 0.18 H new ATOM 0 HB3 ALA S 13 1.146 -4.111 1.419 1.00 0.18 H new ATOM 204 N ALA S 14 2.826 -5.497 -0.229 1.00 0.14 N ATOM 205 CA ALA S 14 3.736 -6.630 -0.366 1.00 0.15 C ATOM 206 C ALA S 14 4.737 -6.433 -1.499 1.00 0.13 C ATOM 207 O ALA S 14 5.945 -6.465 -1.272 1.00 0.14 O ATOM 208 CB ALA S 14 2.952 -7.916 -0.585 1.00 0.17 C ATOM 0 H ALA S 14 1.859 -5.759 -0.039 1.00 0.14 H new ATOM 0 HA ALA S 14 4.301 -6.701 0.564 1.00 0.15 H new ATOM 0 HB1 ALA S 14 3.645 -8.752 -0.685 1.00 0.17 H new ATOM 0 HB2 ALA S 14 2.294 -8.090 0.266 1.00 0.17 H new ATOM 0 HB3 ALA S 14 2.355 -7.828 -1.493 1.00 0.17 H new ATOM 214 N GLU S 15 4.242 -6.222 -2.717 1.00 0.14 N ATOM 215 CA GLU S 15 5.091 -6.041 -3.890 1.00 0.14 C ATOM 216 C GLU S 15 5.929 -4.766 -3.833 1.00 0.12 C ATOM 217 O GLU S 15 6.937 -4.655 -4.530 1.00 0.13 O ATOM 218 CB GLU S 15 4.219 -6.023 -5.143 1.00 0.18 C ATOM 219 CG GLU S 15 3.603 -7.370 -5.464 1.00 0.31 C ATOM 220 CD GLU S 15 4.611 -8.361 -6.011 1.00 0.87 C ATOM 221 OE1 GLU S 15 5.252 -9.064 -5.201 1.00 1.13 O ATOM 222 OE2 GLU S 15 4.762 -8.435 -7.249 1.00 1.28 O ATOM 0 H GLU S 15 3.243 -6.172 -2.917 1.00 0.14 H new ATOM 0 HA GLU S 15 5.790 -6.877 -3.914 1.00 0.14 H new ATOM 0 HB2 GLU S 15 3.424 -5.289 -5.013 1.00 0.18 H new ATOM 0 HB3 GLU S 15 4.820 -5.695 -5.991 1.00 0.18 H new ATOM 0 HG2 GLU S 15 3.149 -7.781 -4.562 1.00 0.31 H new ATOM 0 HG3 GLU S 15 2.802 -7.234 -6.191 1.00 0.31 H new ATOM 229 N ALA S 16 5.532 -3.812 -2.997 1.00 0.11 N ATOM 230 CA ALA S 16 6.251 -2.546 -2.923 1.00 0.12 C ATOM 231 C ALA S 16 7.404 -2.679 -1.952 1.00 0.10 C ATOM 232 O ALA S 16 8.472 -2.092 -2.132 1.00 0.11 O ATOM 233 CB ALA S 16 5.319 -1.426 -2.488 1.00 0.14 C ATOM 0 H ALA S 16 4.730 -3.889 -2.371 1.00 0.11 H new ATOM 0 HA ALA S 16 6.639 -2.298 -3.911 1.00 0.12 H new ATOM 0 HB1 ALA S 16 5.874 -0.489 -2.439 1.00 0.14 H new ATOM 0 HB2 ALA S 16 4.506 -1.329 -3.208 1.00 0.14 H new ATOM 0 HB3 ALA S 16 4.908 -1.656 -1.505 1.00 0.14 H new ATOM 239 N LYS S 17 7.161 -3.463 -0.918 1.00 0.09 N ATOM 240 CA LYS S 17 8.159 -3.707 0.101 1.00 0.08 C ATOM 241 C LYS S 17 9.172 -4.736 -0.385 1.00 0.09 C ATOM 242 O LYS S 17 10.347 -4.687 -0.046 1.00 0.10 O ATOM 243 CB LYS S 17 7.505 -4.171 1.402 1.00 0.10 C ATOM 244 CG LYS S 17 6.777 -3.063 2.141 1.00 0.10 C ATOM 245 CD LYS S 17 7.751 -2.041 2.710 1.00 0.11 C ATOM 246 CE LYS S 17 7.026 -0.941 3.467 1.00 0.14 C ATOM 247 NZ LYS S 17 7.973 0.048 4.053 1.00 1.35 N ATOM 0 H LYS S 17 6.275 -3.943 -0.763 1.00 0.09 H new ATOM 0 HA LYS S 17 8.682 -2.771 0.299 1.00 0.08 H new ATOM 0 HB2 LYS S 17 6.801 -4.973 1.180 1.00 0.10 H new ATOM 0 HB3 LYS S 17 8.270 -4.591 2.055 1.00 0.10 H new ATOM 0 HG2 LYS S 17 6.082 -2.567 1.463 1.00 0.10 H new ATOM 0 HG3 LYS S 17 6.184 -3.491 2.949 1.00 0.10 H new ATOM 0 HD2 LYS S 17 8.455 -2.540 3.376 1.00 0.11 H new ATOM 0 HD3 LYS S 17 8.334 -1.603 1.900 1.00 0.11 H new ATOM 0 HE2 LYS S 17 6.338 -0.430 2.794 1.00 0.14 H new ATOM 0 HE3 LYS S 17 6.425 -1.383 4.262 1.00 0.14 H new ATOM 0 HZ1 LYS S 17 7.969 -0.039 5.089 1.00 1.35 H new ATOM 0 HZ2 LYS S 17 8.932 -0.135 3.694 1.00 1.35 H new ATOM 0 HZ3 LYS S 17 7.681 1.009 3.785 1.00 1.35 H new ATOM 261 N ASP S 18 8.714 -5.667 -1.197 1.00 0.09 N ATOM 262 CA ASP S 18 9.600 -6.692 -1.716 1.00 0.10 C ATOM 263 C ASP S 18 10.422 -6.144 -2.875 1.00 0.11 C ATOM 264 O ASP S 18 11.571 -6.508 -3.060 1.00 0.13 O ATOM 265 CB ASP S 18 8.803 -7.919 -2.163 1.00 0.11 C ATOM 266 CG ASP S 18 8.367 -8.782 -0.995 1.00 1.10 C ATOM 267 OD1 ASP S 18 7.333 -8.458 -0.372 1.00 2.14 O ATOM 268 OD2 ASP S 18 9.055 -9.782 -0.703 1.00 0.95 O ATOM 0 H ASP S 18 7.746 -5.737 -1.510 1.00 0.09 H new ATOM 0 HA ASP S 18 10.279 -6.995 -0.919 1.00 0.10 H new ATOM 0 HB2 ASP S 18 7.924 -7.595 -2.720 1.00 0.11 H new ATOM 0 HB3 ASP S 18 9.410 -8.515 -2.845 1.00 0.11 H new ATOM 273 N ASN S 19 9.863 -5.174 -3.572 1.00 0.11 N ATOM 274 CA ASN S 19 10.562 -4.636 -4.733 1.00 0.13 C ATOM 275 C ASN S 19 11.509 -3.512 -4.333 1.00 0.13 C ATOM 276 O ASN S 19 12.748 -3.672 -4.334 1.00 0.14 O ATOM 277 CB ASN S 19 9.565 -4.129 -5.776 1.00 0.14 C ATOM 278 CG ASN S 19 10.252 -3.559 -7.001 1.00 1.11 C ATOM 279 OD1 ASN S 19 10.543 -2.365 -7.064 1.00 2.00 O ATOM 280 ND2 ASN S 19 10.517 -4.414 -7.982 1.00 1.74 N ATOM 0 H ASN S 19 8.958 -4.751 -3.369 1.00 0.11 H new ATOM 0 HA ASN S 19 11.150 -5.444 -5.168 1.00 0.13 H new ATOM 0 HB2 ASN S 19 8.911 -4.947 -6.077 1.00 0.14 H new ATOM 0 HB3 ASN S 19 8.932 -3.363 -5.328 1.00 0.14 H new ATOM 0 HD21 ASN S 19 10.980 -4.089 -8.831 1.00 1.74 H new ATOM 0 HD22 ASN S 19 10.258 -5.396 -7.887 1.00 1.74 H new ATOM 287 N VAL S 20 10.917 -2.425 -3.862 1.00 0.12 N ATOM 288 CA VAL S 20 11.684 -1.259 -3.484 1.00 0.13 C ATOM 289 C VAL S 20 12.223 -1.373 -2.081 1.00 0.12 C ATOM 290 O VAL S 20 13.310 -0.888 -1.807 1.00 0.12 O ATOM 291 CB VAL S 20 10.864 0.036 -3.582 1.00 0.15 C ATOM 292 CG1 VAL S 20 11.787 1.231 -3.743 1.00 0.15 C ATOM 293 CG2 VAL S 20 9.872 -0.029 -4.726 1.00 0.19 C ATOM 0 H VAL S 20 9.909 -2.331 -3.734 1.00 0.12 H new ATOM 0 HA VAL S 20 12.511 -1.214 -4.193 1.00 0.13 H new ATOM 0 HB VAL S 20 10.299 0.151 -2.657 1.00 0.15 H new ATOM 0 HG11 VAL S 20 11.193 2.143 -3.811 1.00 0.15 H new ATOM 0 HG12 VAL S 20 12.453 1.295 -2.882 1.00 0.15 H new ATOM 0 HG13 VAL S 20 12.378 1.114 -4.651 1.00 0.15 H new ATOM 0 HG21 VAL S 20 9.306 0.902 -4.770 1.00 0.19 H new ATOM 0 HG22 VAL S 20 10.408 -0.173 -5.664 1.00 0.19 H new ATOM 0 HG23 VAL S 20 9.188 -0.862 -4.567 1.00 0.19 H new ATOM 297 N HIS S 21 11.508 -2.043 -1.188 1.00 0.11 N ATOM 298 CA HIS S 21 11.997 -2.131 0.169 1.00 0.11 C ATOM 299 C HIS S 21 13.007 -3.249 0.282 1.00 0.11 C ATOM 300 O HIS S 21 13.933 -3.148 1.082 1.00 0.12 O ATOM 301 CB HIS S 21 10.873 -2.310 1.185 1.00 0.12 C ATOM 302 CG HIS S 21 11.193 -1.760 2.543 1.00 0.16 C ATOM 303 ND1 HIS S 21 10.771 -2.356 3.713 1.00 1.17 N ATOM 304 CD2 HIS S 21 11.889 -0.659 2.916 1.00 1.00 C ATOM 305 CE1 HIS S 21 11.190 -1.646 4.745 1.00 0.89 C ATOM 306 NE2 HIS S 21 11.871 -0.612 4.288 1.00 0.52 N ATOM 0 H HIS S 21 10.623 -2.515 -1.372 1.00 0.11 H new ATOM 0 HA HIS S 21 12.481 -1.183 0.405 1.00 0.11 H new ATOM 0 HB2 HIS S 21 9.974 -1.822 0.808 1.00 0.12 H new ATOM 0 HB3 HIS S 21 10.645 -3.372 1.278 1.00 0.12 H new ATOM 0 HD1 HIS S 21 10.220 -3.213 3.772 1.00 1.17 H new ATOM 0 HD2 HIS S 21 12.369 0.050 2.257 1.00 1.00 H new ATOM 0 HE1 HIS S 21 11.007 -1.873 5.785 1.00 0.89 H new ATOM 315 N ASP S 22 12.868 -4.325 -0.514 1.00 0.12 N ATOM 316 CA ASP S 22 13.849 -5.375 -0.414 1.00 0.14 C ATOM 317 C ASP S 22 15.208 -4.770 -0.667 1.00 0.14 C ATOM 318 O ASP S 22 16.073 -4.823 0.212 1.00 0.15 O ATOM 319 CB ASP S 22 13.572 -6.514 -1.379 1.00 0.16 C ATOM 320 CG ASP S 22 14.536 -7.671 -1.202 1.00 0.19 C ATOM 321 OD1 ASP S 22 14.360 -8.448 -0.240 1.00 0.26 O ATOM 322 OD2 ASP S 22 15.465 -7.801 -2.026 1.00 0.24 O ATOM 0 H ASP S 22 12.122 -4.472 -1.194 1.00 0.12 H new ATOM 0 HA ASP S 22 13.806 -5.810 0.585 1.00 0.14 H new ATOM 0 HB2 ASP S 22 12.552 -6.869 -1.234 1.00 0.16 H new ATOM 0 HB3 ASP S 22 13.638 -6.144 -2.402 1.00 0.16 H new ATOM 327 N LYS S 23 15.433 -4.177 -1.851 1.00 0.14 N ATOM 328 CA LYS S 23 16.714 -3.532 -2.098 1.00 0.16 C ATOM 329 C LYS S 23 17.028 -2.422 -1.099 1.00 0.12 C ATOM 330 O LYS S 23 18.182 -2.271 -0.702 1.00 0.14 O ATOM 331 CB LYS S 23 16.738 -2.971 -3.523 1.00 0.20 C ATOM 332 CG LYS S 23 15.469 -2.222 -3.904 1.00 0.28 C ATOM 333 CD LYS S 23 15.623 -0.721 -3.721 1.00 0.71 C ATOM 334 CE LYS S 23 15.981 -0.032 -5.027 1.00 0.31 C ATOM 335 NZ LYS S 23 15.068 -0.430 -6.133 1.00 0.74 N ATOM 0 H LYS S 23 14.766 -4.135 -2.621 1.00 0.14 H new ATOM 0 HA LYS S 23 17.485 -4.293 -1.974 1.00 0.16 H new ATOM 0 HB2 LYS S 23 17.591 -2.300 -3.626 1.00 0.20 H new ATOM 0 HB3 LYS S 23 16.891 -3.791 -4.225 1.00 0.20 H new ATOM 0 HG2 LYS S 23 15.218 -2.438 -4.942 1.00 0.28 H new ATOM 0 HG3 LYS S 23 14.639 -2.579 -3.294 1.00 0.28 H new ATOM 0 HD2 LYS S 23 14.694 -0.304 -3.332 1.00 0.71 H new ATOM 0 HD3 LYS S 23 16.397 -0.522 -2.980 1.00 0.71 H new ATOM 0 HE2 LYS S 23 15.937 1.049 -4.891 1.00 0.31 H new ATOM 0 HE3 LYS S 23 17.008 -0.278 -5.298 1.00 0.31 H new ATOM 0 HZ1 LYS S 23 15.020 0.335 -6.836 1.00 0.74 H new ATOM 0 HZ2 LYS S 23 15.427 -1.295 -6.586 1.00 0.74 H new ATOM 0 HZ3 LYS S 23 14.117 -0.609 -5.751 1.00 0.74 H new ATOM 349 N ILE S 24 16.028 -1.638 -0.688 1.00 0.09 N ATOM 350 CA ILE S 24 16.281 -0.550 0.245 1.00 0.08 C ATOM 351 C ILE S 24 16.828 -1.045 1.581 1.00 0.09 C ATOM 352 O ILE S 24 17.973 -0.762 1.913 1.00 0.10 O ATOM 353 CB ILE S 24 15.009 0.287 0.511 1.00 0.09 C ATOM 354 CG1 ILE S 24 14.675 1.186 -0.680 1.00 0.09 C ATOM 355 CG2 ILE S 24 15.198 1.139 1.743 1.00 0.12 C ATOM 356 CD1 ILE S 24 13.324 1.877 -0.566 1.00 0.11 C ATOM 0 H ILE S 24 15.056 -1.737 -0.982 1.00 0.09 H new ATOM 0 HA ILE S 24 17.034 0.076 -0.234 1.00 0.08 H new ATOM 0 HB ILE S 24 14.181 -0.406 0.664 1.00 0.09 H new ATOM 0 HG12 ILE S 24 15.453 1.943 -0.782 1.00 0.09 H new ATOM 0 HG13 ILE S 24 14.691 0.588 -1.591 1.00 0.09 H new ATOM 0 HG21 ILE S 24 14.296 1.725 1.922 1.00 0.12 H new ATOM 0 HG22 ILE S 24 15.391 0.498 2.603 1.00 0.12 H new ATOM 0 HG23 ILE S 24 16.044 1.811 1.595 1.00 0.12 H new ATOM 0 HD11 ILE S 24 13.157 2.497 -1.447 1.00 0.11 H new ATOM 0 HD12 ILE S 24 12.536 1.127 -0.496 1.00 0.11 H new ATOM 0 HD13 ILE S 24 13.310 2.503 0.326 1.00 0.11 H new ATOM 363 N GLN S 25 16.017 -1.790 2.338 1.00 0.10 N ATOM 364 CA GLN S 25 16.455 -2.293 3.641 1.00 0.13 C ATOM 365 C GLN S 25 17.933 -2.649 3.577 1.00 0.14 C ATOM 366 O GLN S 25 18.750 -2.179 4.369 1.00 0.15 O ATOM 367 CB GLN S 25 15.645 -3.530 4.050 1.00 0.14 C ATOM 368 CG GLN S 25 14.136 -3.324 4.044 1.00 0.14 C ATOM 369 CD GLN S 25 13.422 -4.253 5.006 1.00 0.34 C ATOM 370 OE1 GLN S 25 13.022 -5.357 4.638 1.00 1.19 O ATOM 371 NE2 GLN S 25 13.261 -3.810 6.247 1.00 1.09 N ATOM 0 H GLN S 25 15.068 -2.055 2.075 1.00 0.10 H new ATOM 0 HA GLN S 25 16.294 -1.514 4.386 1.00 0.13 H new ATOM 0 HB2 GLN S 25 15.890 -4.350 3.375 1.00 0.14 H new ATOM 0 HB3 GLN S 25 15.954 -3.837 5.049 1.00 0.14 H new ATOM 0 HG2 GLN S 25 13.912 -2.290 4.308 1.00 0.14 H new ATOM 0 HG3 GLN S 25 13.754 -3.486 3.036 1.00 0.14 H new ATOM 0 HE21 GLN S 25 13.609 -2.887 6.508 1.00 1.09 H new ATOM 0 HE22 GLN S 25 12.789 -4.392 6.939 1.00 1.09 H new ATOM 380 N GLU S 26 18.241 -3.498 2.625 1.00 0.14 N ATOM 381 CA GLU S 26 19.615 -3.915 2.402 1.00 0.16 C ATOM 382 C GLU S 26 20.547 -2.698 2.227 1.00 0.15 C ATOM 383 O GLU S 26 21.437 -2.467 3.044 1.00 0.17 O ATOM 384 CB GLU S 26 19.697 -4.821 1.172 1.00 0.17 C ATOM 385 CG GLU S 26 21.104 -5.300 0.858 1.00 0.71 C ATOM 386 CD GLU S 26 21.151 -6.212 -0.351 1.00 1.33 C ATOM 387 OE1 GLU S 26 20.972 -7.435 -0.181 1.00 1.09 O ATOM 388 OE2 GLU S 26 21.369 -5.701 -1.471 1.00 2.39 O ATOM 0 H GLU S 26 17.562 -3.917 1.989 1.00 0.14 H new ATOM 0 HA GLU S 26 19.946 -4.470 3.280 1.00 0.16 H new ATOM 0 HB2 GLU S 26 19.054 -5.687 1.327 1.00 0.17 H new ATOM 0 HB3 GLU S 26 19.305 -4.283 0.309 1.00 0.17 H new ATOM 0 HG2 GLU S 26 21.747 -4.438 0.684 1.00 0.71 H new ATOM 0 HG3 GLU S 26 21.506 -5.828 1.723 1.00 0.71 H new ATOM 395 N LEU S 27 20.330 -1.932 1.156 1.00 0.14 N ATOM 396 CA LEU S 27 21.163 -0.758 0.833 1.00 0.14 C ATOM 397 C LEU S 27 20.665 0.599 1.365 1.00 0.12 C ATOM 398 O LEU S 27 21.343 1.280 2.133 1.00 0.13 O ATOM 399 CB LEU S 27 21.266 -0.632 -0.682 1.00 0.15 C ATOM 400 CG LEU S 27 21.614 -1.918 -1.426 1.00 0.20 C ATOM 401 CD1 LEU S 27 21.358 -1.739 -2.911 1.00 0.47 C ATOM 402 CD2 LEU S 27 23.064 -2.307 -1.171 1.00 0.61 C ATOM 0 H LEU S 27 19.578 -2.101 0.488 1.00 0.14 H new ATOM 0 HA LEU S 27 22.113 -0.952 1.331 1.00 0.14 H new ATOM 0 HB2 LEU S 27 20.316 -0.258 -1.063 1.00 0.15 H new ATOM 0 HB3 LEU S 27 22.021 0.118 -0.916 1.00 0.15 H new ATOM 0 HG LEU S 27 20.980 -2.724 -1.056 1.00 0.20 H new ATOM 0 HD11 LEU S 27 21.608 -2.660 -3.437 1.00 0.47 H new ATOM 0 HD12 LEU S 27 20.306 -1.503 -3.073 1.00 0.47 H new ATOM 0 HD13 LEU S 27 21.975 -0.925 -3.291 1.00 0.47 H new ATOM 0 HD21 LEU S 27 23.294 -3.226 -1.709 1.00 0.61 H new ATOM 0 HD22 LEU S 27 23.721 -1.509 -1.517 1.00 0.61 H new ATOM 0 HD23 LEU S 27 23.216 -2.464 -0.103 1.00 0.61 H new ATOM 414 N LYS S 28 19.463 0.954 0.924 1.00 0.11 N ATOM 415 CA LYS S 28 18.826 2.260 1.158 1.00 0.11 C ATOM 416 C LYS S 28 18.133 2.461 2.510 1.00 0.12 C ATOM 417 O LYS S 28 17.689 3.573 2.791 1.00 0.14 O ATOM 418 CB LYS S 28 17.800 2.516 0.065 1.00 0.12 C ATOM 419 CG LYS S 28 18.376 2.562 -1.333 1.00 0.14 C ATOM 420 CD LYS S 28 18.243 1.218 -2.022 1.00 0.13 C ATOM 421 CE LYS S 28 18.749 1.273 -3.454 1.00 0.21 C ATOM 422 NZ LYS S 28 20.165 1.726 -3.525 1.00 1.31 N ATOM 0 H LYS S 28 18.879 0.324 0.374 1.00 0.11 H new ATOM 0 HA LYS S 28 19.658 2.964 1.153 1.00 0.11 H new ATOM 0 HB2 LYS S 28 17.040 1.736 0.106 1.00 0.12 H new ATOM 0 HB3 LYS S 28 17.297 3.461 0.269 1.00 0.12 H new ATOM 0 HG2 LYS S 28 17.862 3.326 -1.917 1.00 0.14 H new ATOM 0 HG3 LYS S 28 19.427 2.849 -1.288 1.00 0.14 H new ATOM 0 HD2 LYS S 28 18.803 0.466 -1.466 1.00 0.13 H new ATOM 0 HD3 LYS S 28 17.198 0.907 -2.016 1.00 0.13 H new ATOM 0 HE2 LYS S 28 18.660 0.286 -3.909 1.00 0.21 H new ATOM 0 HE3 LYS S 28 18.122 1.949 -4.035 1.00 0.21 H new ATOM 0 HZ1 LYS S 28 20.530 1.574 -4.487 1.00 1.31 H new ATOM 0 HZ2 LYS S 28 20.218 2.738 -3.290 1.00 1.31 H new ATOM 0 HZ3 LYS S 28 20.738 1.183 -2.847 1.00 1.31 H new ATOM 436 N ASP S 29 17.998 1.417 3.313 1.00 0.12 N ATOM 437 CA ASP S 29 17.231 1.483 4.569 1.00 0.14 C ATOM 438 C ASP S 29 17.296 2.827 5.313 1.00 0.17 C ATOM 439 O ASP S 29 16.396 3.117 6.103 1.00 0.19 O ATOM 440 CB ASP S 29 17.704 0.385 5.518 1.00 0.16 C ATOM 441 CG ASP S 29 19.173 0.520 5.870 1.00 1.17 C ATOM 442 OD1 ASP S 29 20.020 0.087 5.060 1.00 2.17 O ATOM 443 OD2 ASP S 29 19.477 1.056 6.956 1.00 1.10 O ATOM 0 H ASP S 29 18.409 0.503 3.124 1.00 0.12 H new ATOM 0 HA ASP S 29 16.192 1.352 4.268 1.00 0.14 H new ATOM 0 HB2 ASP S 29 17.110 0.417 6.431 1.00 0.16 H new ATOM 0 HB3 ASP S 29 17.531 -0.588 5.059 1.00 0.16 H new ATOM 448 N ASP S 30 18.318 3.650 5.095 1.00 0.18 N ATOM 449 CA ASP S 30 18.371 4.931 5.805 1.00 0.21 C ATOM 450 C ASP S 30 17.633 6.044 5.037 1.00 0.22 C ATOM 451 O ASP S 30 16.537 6.458 5.412 1.00 0.23 O ATOM 452 CB ASP S 30 19.826 5.341 6.041 1.00 0.23 C ATOM 453 CG ASP S 30 19.941 6.650 6.795 1.00 1.12 C ATOM 454 OD1 ASP S 30 20.043 6.613 8.038 1.00 1.04 O ATOM 455 OD2 ASP S 30 19.928 7.715 6.141 1.00 2.14 O ATOM 0 H ASP S 30 19.094 3.467 4.459 1.00 0.18 H new ATOM 0 HA ASP S 30 17.868 4.797 6.762 1.00 0.21 H new ATOM 0 HB2 ASP S 30 20.336 4.556 6.600 1.00 0.23 H new ATOM 0 HB3 ASP S 30 20.336 5.431 5.082 1.00 0.23 H new ATOM 460 N VAL S 31 18.265 6.507 3.960 1.00 0.21 N ATOM 461 CA VAL S 31 17.698 7.571 3.115 1.00 0.23 C ATOM 462 C VAL S 31 16.813 7.044 1.986 1.00 0.21 C ATOM 463 O VAL S 31 15.636 7.393 1.881 1.00 0.23 O ATOM 464 CB VAL S 31 18.829 8.424 2.504 1.00 0.24 C ATOM 465 CG1 VAL S 31 19.820 7.557 1.733 1.00 1.32 C ATOM 466 CG2 VAL S 31 18.260 9.520 1.614 1.00 1.26 C ATOM 0 H VAL S 31 19.173 6.164 3.646 1.00 0.21 H new ATOM 0 HA VAL S 31 17.068 8.172 3.770 1.00 0.23 H new ATOM 0 HB VAL S 31 19.369 8.898 3.324 1.00 0.24 H new ATOM 0 HG11 VAL S 31 20.605 8.187 1.314 1.00 1.32 H new ATOM 0 HG12 VAL S 31 20.263 6.824 2.407 1.00 1.32 H new ATOM 0 HG13 VAL S 31 19.300 7.040 0.926 1.00 1.32 H new ATOM 0 HG21 VAL S 31 19.076 10.108 1.194 1.00 1.26 H new ATOM 0 HG22 VAL S 31 17.684 9.070 0.805 1.00 1.26 H new ATOM 0 HG23 VAL S 31 17.612 10.168 2.204 1.00 1.26 H new ATOM 470 N GLY S 32 17.407 6.216 1.152 1.00 0.19 N ATOM 471 CA GLY S 32 16.700 5.640 0.016 1.00 0.18 C ATOM 472 C GLY S 32 15.381 4.995 0.418 1.00 0.17 C ATOM 473 O GLY S 32 14.534 4.712 -0.427 1.00 0.18 O ATOM 0 H GLY S 32 18.380 5.923 1.236 1.00 0.19 H new ATOM 0 HA2 GLY S 32 16.510 6.419 -0.723 1.00 0.18 H new ATOM 0 HA3 GLY S 32 17.335 4.894 -0.463 1.00 0.18 H new ATOM 477 N ASN S 33 15.228 4.751 1.717 1.00 0.18 N ATOM 478 CA ASN S 33 14.018 4.137 2.273 1.00 0.19 C ATOM 479 C ASN S 33 12.743 4.881 1.889 1.00 0.23 C ATOM 480 O ASN S 33 11.644 4.429 2.211 1.00 0.26 O ATOM 481 CB ASN S 33 14.127 4.060 3.796 1.00 0.23 C ATOM 482 CG ASN S 33 13.018 3.233 4.419 1.00 1.14 C ATOM 483 OD1 ASN S 33 11.964 3.758 4.777 1.00 2.05 O ATOM 484 ND2 ASN S 33 13.253 1.934 4.551 1.00 1.79 N ATOM 0 H ASN S 33 15.937 4.972 2.416 1.00 0.18 H new ATOM 0 HA ASN S 33 13.947 3.137 1.846 1.00 0.19 H new ATOM 0 HB2 ASN S 33 15.091 3.630 4.066 1.00 0.23 H new ATOM 0 HB3 ASN S 33 14.100 5.068 4.210 1.00 0.23 H new ATOM 0 HD21 ASN S 33 12.545 1.327 4.964 1.00 1.79 H new ATOM 0 HD22 ASN S 33 14.142 1.542 4.240 1.00 1.79 H new ATOM 491 N LYS S 34 12.872 6.007 1.205 1.00 0.25 N ATOM 492 CA LYS S 34 11.702 6.768 0.807 1.00 0.30 C ATOM 493 C LYS S 34 11.144 6.262 -0.516 1.00 0.28 C ATOM 494 O LYS S 34 9.973 6.466 -0.825 1.00 0.43 O ATOM 495 CB LYS S 34 12.029 8.255 0.712 1.00 0.35 C ATOM 496 CG LYS S 34 10.849 9.097 0.264 1.00 0.71 C ATOM 497 CD LYS S 34 9.671 8.979 1.218 1.00 0.43 C ATOM 498 CE LYS S 34 8.613 10.034 0.934 1.00 0.74 C ATOM 499 NZ LYS S 34 9.154 11.415 1.062 1.00 1.04 N ATOM 0 H LYS S 34 13.764 6.409 0.917 1.00 0.25 H new ATOM 0 HA LYS S 34 10.939 6.630 1.573 1.00 0.30 H new ATOM 0 HB2 LYS S 34 12.371 8.608 1.685 1.00 0.35 H new ATOM 0 HB3 LYS S 34 12.854 8.396 0.013 1.00 0.35 H new ATOM 0 HG2 LYS S 34 11.155 10.141 0.193 1.00 0.71 H new ATOM 0 HG3 LYS S 34 10.540 8.786 -0.734 1.00 0.71 H new ATOM 0 HD2 LYS S 34 9.229 7.987 1.130 1.00 0.43 H new ATOM 0 HD3 LYS S 34 10.022 9.082 2.245 1.00 0.43 H new ATOM 0 HE2 LYS S 34 8.219 9.891 -0.072 1.00 0.74 H new ATOM 0 HE3 LYS S 34 7.779 9.906 1.624 1.00 0.74 H new ATOM 0 HZ1 LYS S 34 8.374 12.077 1.250 1.00 1.04 H new ATOM 0 HZ2 LYS S 34 9.835 11.450 1.848 1.00 1.04 H new ATOM 0 HZ3 LYS S 34 9.632 11.684 0.178 1.00 1.04 H new ATOM 513 N ALA S 35 11.983 5.582 -1.282 1.00 0.19 N ATOM 514 CA ALA S 35 11.579 5.060 -2.579 1.00 0.19 C ATOM 515 C ALA S 35 10.455 4.034 -2.447 1.00 0.16 C ATOM 516 O ALA S 35 9.576 3.956 -3.306 1.00 0.18 O ATOM 517 CB ALA S 35 12.778 4.463 -3.298 1.00 0.24 C ATOM 0 H ALA S 35 12.950 5.378 -1.028 1.00 0.19 H new ATOM 0 HA ALA S 35 11.191 5.889 -3.172 1.00 0.19 H new ATOM 0 HB1 ALA S 35 12.465 4.075 -4.267 1.00 0.24 H new ATOM 0 HB2 ALA S 35 13.536 5.233 -3.443 1.00 0.24 H new ATOM 0 HB3 ALA S 35 13.194 3.652 -2.700 1.00 0.24 H new ATOM 523 N ALA S 36 10.482 3.245 -1.374 1.00 0.12 N ATOM 524 CA ALA S 36 9.454 2.234 -1.140 1.00 0.13 C ATOM 525 C ALA S 36 8.216 2.879 -0.531 1.00 0.21 C ATOM 526 O ALA S 36 7.105 2.352 -0.626 1.00 0.59 O ATOM 527 CB ALA S 36 9.986 1.118 -0.242 1.00 0.20 C ATOM 0 H ALA S 36 11.204 3.287 -0.654 1.00 0.12 H new ATOM 0 HA ALA S 36 9.178 1.789 -2.096 1.00 0.13 H new ATOM 0 HB1 ALA S 36 9.204 0.376 -0.081 1.00 0.20 H new ATOM 0 HB2 ALA S 36 10.843 0.644 -0.720 1.00 0.20 H new ATOM 0 HB3 ALA S 36 10.291 1.537 0.717 1.00 0.20 H new ATOM 533 N GLU S 37 8.424 4.049 0.066 1.00 0.32 N ATOM 534 CA GLU S 37 7.346 4.777 0.720 1.00 0.32 C ATOM 535 C GLU S 37 6.592 5.603 -0.310 1.00 0.23 C ATOM 536 O GLU S 37 5.391 5.845 -0.179 1.00 0.21 O ATOM 537 CB GLU S 37 7.901 5.679 1.823 1.00 0.42 C ATOM 538 CG GLU S 37 8.459 4.913 3.013 1.00 0.46 C ATOM 539 CD GLU S 37 7.403 4.088 3.722 1.00 1.23 C ATOM 540 OE1 GLU S 37 7.215 2.912 3.344 1.00 2.24 O ATOM 541 OE2 GLU S 37 6.763 4.617 4.656 1.00 1.13 O ATOM 0 H GLU S 37 9.332 4.512 0.109 1.00 0.32 H new ATOM 0 HA GLU S 37 6.661 4.063 1.177 1.00 0.32 H new ATOM 0 HB2 GLU S 37 8.687 6.308 1.405 1.00 0.42 H new ATOM 0 HB3 GLU S 37 7.110 6.345 2.169 1.00 0.42 H new ATOM 0 HG2 GLU S 37 9.261 4.257 2.674 1.00 0.46 H new ATOM 0 HG3 GLU S 37 8.900 5.617 3.719 1.00 0.46 H new ATOM 548 N VAL S 38 7.313 6.023 -1.343 1.00 0.25 N ATOM 549 CA VAL S 38 6.725 6.808 -2.412 1.00 0.25 C ATOM 550 C VAL S 38 5.917 5.905 -3.331 1.00 0.21 C ATOM 551 O VAL S 38 4.793 6.232 -3.709 1.00 0.18 O ATOM 552 CB VAL S 38 7.804 7.542 -3.234 1.00 0.36 C ATOM 553 CG1 VAL S 38 7.182 8.250 -4.429 1.00 0.39 C ATOM 554 CG2 VAL S 38 8.557 8.530 -2.358 1.00 0.45 C ATOM 0 H VAL S 38 8.308 5.830 -1.459 1.00 0.25 H new ATOM 0 HA VAL S 38 6.074 7.555 -1.958 1.00 0.25 H new ATOM 0 HB VAL S 38 8.512 6.803 -3.609 1.00 0.36 H new ATOM 0 HG11 VAL S 38 7.961 8.761 -4.995 1.00 0.39 H new ATOM 0 HG12 VAL S 38 6.689 7.518 -5.069 1.00 0.39 H new ATOM 0 HG13 VAL S 38 6.450 8.978 -4.080 1.00 0.39 H new ATOM 0 HG21 VAL S 38 9.315 9.040 -2.953 1.00 0.45 H new ATOM 0 HG22 VAL S 38 7.859 9.263 -1.954 1.00 0.45 H new ATOM 0 HG23 VAL S 38 9.038 7.996 -1.538 1.00 0.45 H new ATOM 558 N ARG S 39 6.505 4.768 -3.698 1.00 0.25 N ATOM 559 CA ARG S 39 5.828 3.814 -4.560 1.00 0.30 C ATOM 560 C ARG S 39 4.492 3.401 -3.954 1.00 0.31 C ATOM 561 O ARG S 39 3.508 3.206 -4.672 1.00 0.37 O ATOM 562 CB ARG S 39 6.706 2.586 -4.805 1.00 0.41 C ATOM 563 CG ARG S 39 6.182 1.682 -5.909 1.00 0.53 C ATOM 564 CD ARG S 39 5.219 0.631 -5.378 1.00 0.36 C ATOM 565 NE ARG S 39 4.782 -0.285 -6.428 1.00 0.63 N ATOM 566 CZ ARG S 39 3.799 -1.168 -6.279 1.00 0.88 C ATOM 567 NH1 ARG S 39 3.149 -1.255 -5.126 1.00 1.02 N ATOM 568 NH2 ARG S 39 3.464 -1.964 -7.285 1.00 1.24 N ATOM 0 H ARG S 39 7.444 4.490 -3.411 1.00 0.25 H new ATOM 0 HA ARG S 39 5.639 4.296 -5.519 1.00 0.30 H new ATOM 0 HB2 ARG S 39 7.714 2.914 -5.061 1.00 0.41 H new ATOM 0 HB3 ARG S 39 6.782 2.013 -3.881 1.00 0.41 H new ATOM 0 HG2 ARG S 39 5.679 2.286 -6.664 1.00 0.53 H new ATOM 0 HG3 ARG S 39 7.020 1.189 -6.402 1.00 0.53 H new ATOM 0 HD2 ARG S 39 5.702 0.066 -4.581 1.00 0.36 H new ATOM 0 HD3 ARG S 39 4.350 1.122 -4.940 1.00 0.36 H new ATOM 0 HE ARG S 39 5.259 -0.245 -7.329 1.00 0.63 H new ATOM 0 HH11 ARG S 39 3.403 -0.643 -4.350 1.00 1.02 H new ATOM 0 HH12 ARG S 39 2.395 -1.933 -5.015 1.00 1.02 H new ATOM 0 HH21 ARG S 39 3.960 -1.899 -8.174 1.00 1.24 H new ATOM 0 HH22 ARG S 39 2.710 -2.641 -7.170 1.00 1.24 H new ATOM 582 N ASP S 40 4.450 3.272 -2.631 1.00 0.31 N ATOM 583 CA ASP S 40 3.219 2.894 -1.956 1.00 0.37 C ATOM 584 C ASP S 40 2.259 4.078 -1.915 1.00 0.32 C ATOM 585 O ASP S 40 1.045 3.906 -1.806 1.00 0.39 O ATOM 586 CB ASP S 40 3.514 2.408 -0.537 1.00 0.46 C ATOM 587 CG ASP S 40 2.260 1.978 0.202 1.00 0.57 C ATOM 588 OD1 ASP S 40 1.640 2.835 0.866 1.00 0.54 O ATOM 589 OD2 ASP S 40 1.900 0.785 0.117 1.00 0.71 O ATOM 0 H ASP S 40 5.247 3.423 -2.013 1.00 0.31 H new ATOM 0 HA ASP S 40 2.754 2.080 -2.512 1.00 0.37 H new ATOM 0 HB2 ASP S 40 4.211 1.571 -0.580 1.00 0.46 H new ATOM 0 HB3 ASP S 40 4.006 3.204 0.021 1.00 0.46 H new ATOM 594 N ALA S 41 2.818 5.283 -2.003 1.00 0.24 N ATOM 595 CA ALA S 41 2.024 6.506 -1.979 1.00 0.24 C ATOM 596 C ALA S 41 1.078 6.581 -3.174 1.00 0.25 C ATOM 597 O ALA S 41 -0.119 6.819 -3.011 1.00 0.28 O ATOM 598 CB ALA S 41 2.934 7.725 -1.949 1.00 0.26 C ATOM 0 H ALA S 41 3.822 5.437 -2.092 1.00 0.24 H new ATOM 0 HA ALA S 41 1.417 6.492 -1.074 1.00 0.24 H new ATOM 0 HB1 ALA S 41 2.328 8.631 -1.931 1.00 0.26 H new ATOM 0 HB2 ALA S 41 3.560 7.690 -1.058 1.00 0.26 H new ATOM 0 HB3 ALA S 41 3.567 7.729 -2.837 1.00 0.26 H new ATOM 604 N VAL S 42 1.617 6.375 -4.375 1.00 0.25 N ATOM 605 CA VAL S 42 0.810 6.424 -5.591 1.00 0.29 C ATOM 606 C VAL S 42 -0.254 5.336 -5.585 1.00 0.29 C ATOM 607 O VAL S 42 -1.421 5.584 -5.894 1.00 0.29 O ATOM 608 CB VAL S 42 1.675 6.266 -6.852 1.00 0.34 C ATOM 609 CG1 VAL S 42 2.362 7.576 -7.196 1.00 0.36 C ATOM 610 CG2 VAL S 42 2.696 5.155 -6.671 1.00 0.35 C ATOM 0 H VAL S 42 2.605 6.174 -4.531 1.00 0.25 H new ATOM 0 HA VAL S 42 0.331 7.403 -5.610 1.00 0.29 H new ATOM 0 HB VAL S 42 1.022 5.993 -7.681 1.00 0.34 H new ATOM 0 HG11 VAL S 42 2.970 7.444 -8.091 1.00 0.36 H new ATOM 0 HG12 VAL S 42 1.610 8.344 -7.377 1.00 0.36 H new ATOM 0 HG13 VAL S 42 3.000 7.881 -6.366 1.00 0.36 H new ATOM 0 HG21 VAL S 42 3.296 5.062 -7.576 1.00 0.35 H new ATOM 0 HG22 VAL S 42 3.345 5.391 -5.828 1.00 0.35 H new ATOM 0 HG23 VAL S 42 2.180 4.214 -6.479 1.00 0.35 H new ATOM 614 N SER S 43 0.160 4.130 -5.232 1.00 0.30 N ATOM 615 CA SER S 43 -0.762 3.004 -5.170 1.00 0.32 C ATOM 616 C SER S 43 -1.964 3.372 -4.303 1.00 0.28 C ATOM 617 O SER S 43 -3.115 3.225 -4.712 1.00 0.27 O ATOM 618 CB SER S 43 -0.058 1.766 -4.609 1.00 0.34 C ATOM 619 OG SER S 43 1.006 1.359 -5.452 1.00 1.24 O ATOM 0 H SER S 43 1.124 3.904 -4.985 1.00 0.30 H new ATOM 0 HA SER S 43 -1.107 2.772 -6.177 1.00 0.32 H new ATOM 0 HB2 SER S 43 0.326 1.983 -3.612 1.00 0.34 H new ATOM 0 HB3 SER S 43 -0.775 0.952 -4.504 1.00 0.34 H new ATOM 0 HG SER S 43 1.802 1.896 -5.256 1.00 1.24 H new ATOM 625 N SER S 44 -1.668 3.849 -3.097 1.00 0.27 N ATOM 626 CA SER S 44 -2.694 4.269 -2.143 1.00 0.25 C ATOM 627 C SER S 44 -3.734 5.197 -2.779 1.00 0.22 C ATOM 628 O SER S 44 -4.932 5.044 -2.534 1.00 0.21 O ATOM 629 CB SER S 44 -2.043 4.967 -0.949 1.00 0.26 C ATOM 630 OG SER S 44 -1.167 4.091 -0.260 1.00 1.31 O ATOM 0 H SER S 44 -0.714 3.956 -2.753 1.00 0.27 H new ATOM 0 HA SER S 44 -3.214 3.370 -1.811 1.00 0.25 H new ATOM 0 HB2 SER S 44 -1.491 5.842 -1.292 1.00 0.26 H new ATOM 0 HB3 SER S 44 -2.815 5.324 -0.268 1.00 0.26 H new ATOM 0 HG SER S 44 -0.391 3.893 -0.825 1.00 1.31 H new ATOM 636 N THR S 45 -3.284 6.159 -3.588 1.00 0.22 N ATOM 637 CA THR S 45 -4.204 7.099 -4.230 1.00 0.22 C ATOM 638 C THR S 45 -5.247 6.356 -5.054 1.00 0.21 C ATOM 639 O THR S 45 -6.404 6.771 -5.135 1.00 0.19 O ATOM 640 CB THR S 45 -3.469 8.107 -5.136 1.00 0.26 C ATOM 641 OG1 THR S 45 -2.993 7.457 -6.319 1.00 0.74 O ATOM 642 CG2 THR S 45 -2.304 8.748 -4.399 1.00 0.81 C ATOM 0 H THR S 45 -2.300 6.306 -3.812 1.00 0.22 H new ATOM 0 HA THR S 45 -4.692 7.653 -3.428 1.00 0.22 H new ATOM 0 HB THR S 45 -4.177 8.888 -5.416 1.00 0.26 H new ATOM 0 HG1 THR S 45 -2.127 7.036 -6.135 1.00 0.74 H new ATOM 0 HG21 THR S 45 -1.801 9.455 -5.059 1.00 0.81 H new ATOM 0 HG22 THR S 45 -2.675 9.273 -3.519 1.00 0.81 H new ATOM 0 HG23 THR S 45 -1.600 7.976 -4.090 1.00 0.81 H new ATOM 650 N VAL S 46 -4.828 5.251 -5.657 1.00 0.24 N ATOM 651 CA VAL S 46 -5.732 4.437 -6.459 1.00 0.25 C ATOM 652 C VAL S 46 -6.655 3.648 -5.540 1.00 0.23 C ATOM 653 O VAL S 46 -7.873 3.826 -5.561 1.00 0.21 O ATOM 654 CB VAL S 46 -4.961 3.462 -7.371 1.00 0.30 C ATOM 655 CG1 VAL S 46 -5.926 2.629 -8.200 1.00 0.34 C ATOM 656 CG2 VAL S 46 -3.995 4.222 -8.267 1.00 0.32 C ATOM 0 H VAL S 46 -3.872 4.899 -5.606 1.00 0.24 H new ATOM 0 HA VAL S 46 -6.313 5.106 -7.094 1.00 0.25 H new ATOM 0 HB VAL S 46 -4.382 2.785 -6.742 1.00 0.30 H new ATOM 0 HG11 VAL S 46 -5.363 1.947 -8.837 1.00 0.34 H new ATOM 0 HG12 VAL S 46 -6.573 2.055 -7.537 1.00 0.34 H new ATOM 0 HG13 VAL S 46 -6.534 3.287 -8.821 1.00 0.34 H new ATOM 0 HG21 VAL S 46 -3.459 3.518 -8.904 1.00 0.32 H new ATOM 0 HG22 VAL S 46 -4.551 4.924 -8.889 1.00 0.32 H new ATOM 0 HG23 VAL S 46 -3.282 4.770 -7.651 1.00 0.32 H new ATOM 660 N GLU S 47 -6.048 2.768 -4.748 1.00 0.24 N ATOM 661 CA GLU S 47 -6.765 1.947 -3.771 1.00 0.25 C ATOM 662 C GLU S 47 -7.864 2.732 -3.046 1.00 0.19 C ATOM 663 O GLU S 47 -8.851 2.156 -2.586 1.00 0.18 O ATOM 664 CB GLU S 47 -5.778 1.385 -2.749 1.00 0.30 C ATOM 665 CG GLU S 47 -4.869 0.308 -3.308 1.00 0.41 C ATOM 666 CD GLU S 47 -3.708 -0.009 -2.386 1.00 1.37 C ATOM 667 OE1 GLU S 47 -3.879 -0.855 -1.484 1.00 2.44 O ATOM 668 OE2 GLU S 47 -2.625 0.587 -2.568 1.00 1.32 O ATOM 0 H GLU S 47 -5.042 2.602 -4.764 1.00 0.24 H new ATOM 0 HA GLU S 47 -7.247 1.136 -4.317 1.00 0.25 H new ATOM 0 HB2 GLU S 47 -5.166 2.200 -2.362 1.00 0.30 H new ATOM 0 HB3 GLU S 47 -6.335 0.976 -1.906 1.00 0.30 H new ATOM 0 HG2 GLU S 47 -5.449 -0.598 -3.481 1.00 0.41 H new ATOM 0 HG3 GLU S 47 -4.483 0.629 -4.275 1.00 0.41 H new ATOM 675 N SER S 48 -7.741 4.051 -3.018 1.00 0.17 N ATOM 676 CA SER S 48 -8.710 4.871 -2.302 1.00 0.16 C ATOM 677 C SER S 48 -9.920 5.201 -3.168 1.00 0.17 C ATOM 678 O SER S 48 -11.052 4.859 -2.822 1.00 0.19 O ATOM 679 CB SER S 48 -8.054 6.161 -1.807 1.00 0.20 C ATOM 680 OG SER S 48 -7.014 5.883 -0.885 1.00 1.00 O ATOM 0 H SER S 48 -6.992 4.571 -3.475 1.00 0.17 H new ATOM 0 HA SER S 48 -9.059 4.293 -1.446 1.00 0.16 H new ATOM 0 HB2 SER S 48 -7.654 6.718 -2.654 1.00 0.20 H new ATOM 0 HB3 SER S 48 -8.804 6.796 -1.334 1.00 0.20 H new ATOM 0 HG SER S 48 -6.221 5.573 -1.370 1.00 1.00 H new ATOM 686 N ILE S 49 -9.679 5.863 -4.290 1.00 0.18 N ATOM 687 CA ILE S 49 -10.752 6.238 -5.201 1.00 0.23 C ATOM 688 C ILE S 49 -11.467 5.019 -5.757 1.00 0.21 C ATOM 689 O ILE S 49 -12.576 5.121 -6.280 1.00 0.25 O ATOM 690 CB ILE S 49 -10.249 7.089 -6.378 1.00 0.30 C ATOM 691 CG1 ILE S 49 -8.964 6.499 -6.972 1.00 0.29 C ATOM 692 CG2 ILE S 49 -10.034 8.525 -5.932 1.00 0.34 C ATOM 693 CD1 ILE S 49 -9.194 5.280 -7.846 1.00 0.32 C ATOM 0 H ILE S 49 -8.749 6.152 -4.592 1.00 0.18 H new ATOM 0 HA ILE S 49 -11.447 6.832 -4.607 1.00 0.23 H new ATOM 0 HB ILE S 49 -11.008 7.081 -7.160 1.00 0.30 H new ATOM 0 HG12 ILE S 49 -8.462 7.267 -7.561 1.00 0.29 H new ATOM 0 HG13 ILE S 49 -8.290 6.229 -6.159 1.00 0.29 H new ATOM 0 HG21 ILE S 49 -9.678 9.118 -6.774 1.00 0.34 H new ATOM 0 HG22 ILE S 49 -10.975 8.938 -5.570 1.00 0.34 H new ATOM 0 HG23 ILE S 49 -9.294 8.551 -5.132 1.00 0.34 H new ATOM 0 HD11 ILE S 49 -8.239 4.921 -8.229 1.00 0.32 H new ATOM 0 HD12 ILE S 49 -9.667 4.494 -7.257 1.00 0.32 H new ATOM 0 HD13 ILE S 49 -9.842 5.548 -8.681 1.00 0.32 H new ATOM 700 N LYS S 50 -10.823 3.869 -5.681 1.00 0.19 N ATOM 701 CA LYS S 50 -11.418 2.665 -6.217 1.00 0.22 C ATOM 702 C LYS S 50 -12.457 2.053 -5.278 1.00 0.20 C ATOM 703 O LYS S 50 -13.620 1.942 -5.655 1.00 0.21 O ATOM 704 CB LYS S 50 -10.339 1.638 -6.573 1.00 0.28 C ATOM 705 CG LYS S 50 -9.466 1.223 -5.408 1.00 0.33 C ATOM 706 CD LYS S 50 -9.051 -0.232 -5.509 1.00 0.36 C ATOM 707 CE LYS S 50 -7.786 -0.399 -6.338 1.00 1.13 C ATOM 708 NZ LYS S 50 -8.015 -0.077 -7.774 1.00 1.59 N ATOM 0 H LYS S 50 -9.902 3.746 -5.260 1.00 0.19 H new ATOM 0 HA LYS S 50 -11.945 2.953 -7.127 1.00 0.22 H new ATOM 0 HB2 LYS S 50 -10.820 0.751 -6.986 1.00 0.28 H new ATOM 0 HB3 LYS S 50 -9.705 2.051 -7.358 1.00 0.28 H new ATOM 0 HG2 LYS S 50 -8.577 1.854 -5.376 1.00 0.33 H new ATOM 0 HG3 LYS S 50 -10.005 1.384 -4.474 1.00 0.33 H new ATOM 0 HD2 LYS S 50 -8.887 -0.634 -4.509 1.00 0.36 H new ATOM 0 HD3 LYS S 50 -9.859 -0.811 -5.957 1.00 0.36 H new ATOM 0 HE2 LYS S 50 -7.004 0.249 -5.941 1.00 1.13 H new ATOM 0 HE3 LYS S 50 -7.427 -1.424 -6.249 1.00 1.13 H new ATOM 0 HZ1 LYS S 50 -7.206 -0.409 -8.337 1.00 1.59 H new ATOM 0 HZ2 LYS S 50 -8.882 -0.549 -8.102 1.00 1.59 H new ATOM 0 HZ3 LYS S 50 -8.117 0.952 -7.887 1.00 1.59 H new ATOM 722 N ASP S 51 -12.059 1.652 -4.067 1.00 0.19 N ATOM 723 CA ASP S 51 -13.002 1.021 -3.144 1.00 0.24 C ATOM 724 C ASP S 51 -13.797 1.986 -2.270 1.00 0.24 C ATOM 725 O ASP S 51 -14.974 1.744 -2.004 1.00 0.29 O ATOM 726 CB ASP S 51 -12.288 -0.009 -2.276 1.00 0.31 C ATOM 727 CG ASP S 51 -12.669 -1.427 -2.659 1.00 0.76 C ATOM 728 OD1 ASP S 51 -13.813 -1.836 -2.372 1.00 1.03 O ATOM 729 OD2 ASP S 51 -11.816 -2.131 -3.237 1.00 1.06 O ATOM 0 H ASP S 51 -11.109 1.751 -3.709 1.00 0.19 H new ATOM 0 HA ASP S 51 -13.741 0.536 -3.782 1.00 0.24 H new ATOM 0 HB2 ASP S 51 -11.210 0.117 -2.374 1.00 0.31 H new ATOM 0 HB3 ASP S 51 -12.535 0.164 -1.229 1.00 0.31 H new ATOM 734 N LYS S 52 -13.181 3.061 -1.810 1.00 0.23 N ATOM 735 CA LYS S 52 -13.894 3.998 -0.951 1.00 0.31 C ATOM 736 C LYS S 52 -14.790 4.910 -1.772 1.00 0.29 C ATOM 737 O LYS S 52 -15.887 5.268 -1.343 1.00 0.31 O ATOM 738 CB LYS S 52 -12.921 4.807 -0.113 1.00 0.41 C ATOM 739 CG LYS S 52 -13.592 5.891 0.719 1.00 0.43 C ATOM 740 CD LYS S 52 -12.578 6.731 1.480 1.00 1.03 C ATOM 741 CE LYS S 52 -12.139 6.048 2.765 1.00 1.73 C ATOM 742 NZ LYS S 52 -13.276 5.848 3.705 1.00 2.23 N ATOM 0 H LYS S 52 -12.211 3.306 -2.009 1.00 0.23 H new ATOM 0 HA LYS S 52 -14.527 3.424 -0.275 1.00 0.31 H new ATOM 0 HB2 LYS S 52 -12.379 4.134 0.551 1.00 0.41 H new ATOM 0 HB3 LYS S 52 -12.184 5.268 -0.770 1.00 0.41 H new ATOM 0 HG2 LYS S 52 -14.182 6.536 0.067 1.00 0.43 H new ATOM 0 HG3 LYS S 52 -14.285 5.431 1.424 1.00 0.43 H new ATOM 0 HD2 LYS S 52 -11.708 6.913 0.849 1.00 1.03 H new ATOM 0 HD3 LYS S 52 -13.012 7.703 1.714 1.00 1.03 H new ATOM 0 HE2 LYS S 52 -11.690 5.083 2.528 1.00 1.73 H new ATOM 0 HE3 LYS S 52 -11.369 6.648 3.250 1.00 1.73 H new ATOM 0 HZ1 LYS S 52 -12.915 5.789 4.679 1.00 2.23 H new ATOM 0 HZ2 LYS S 52 -13.935 6.649 3.628 1.00 2.23 H new ATOM 0 HZ3 LYS S 52 -13.773 4.966 3.466 1.00 2.23 H new ATOM 756 N LEU S 53 -14.317 5.285 -2.951 1.00 0.27 N ATOM 757 CA LEU S 53 -15.093 6.124 -3.847 1.00 0.30 C ATOM 758 C LEU S 53 -15.992 5.242 -4.679 1.00 0.28 C ATOM 759 O LEU S 53 -16.848 5.716 -5.428 1.00 0.33 O ATOM 760 CB LEU S 53 -14.171 6.922 -4.764 1.00 0.34 C ATOM 761 CG LEU S 53 -13.913 8.361 -4.328 1.00 0.53 C ATOM 762 CD1 LEU S 53 -15.214 9.147 -4.330 1.00 0.66 C ATOM 763 CD2 LEU S 53 -13.267 8.387 -2.952 1.00 0.63 C ATOM 0 H LEU S 53 -13.399 5.021 -3.308 1.00 0.27 H new ATOM 0 HA LEU S 53 -15.688 6.824 -3.261 1.00 0.30 H new ATOM 0 HB2 LEU S 53 -13.215 6.403 -4.834 1.00 0.34 H new ATOM 0 HB3 LEU S 53 -14.601 6.934 -5.765 1.00 0.34 H new ATOM 0 HG LEU S 53 -13.227 8.829 -5.034 1.00 0.53 H new ATOM 0 HD11 LEU S 53 -15.020 10.173 -4.017 1.00 0.66 H new ATOM 0 HD12 LEU S 53 -15.637 9.148 -5.335 1.00 0.66 H new ATOM 0 HD13 LEU S 53 -15.919 8.685 -3.639 1.00 0.66 H new ATOM 0 HD21 LEU S 53 -13.088 9.420 -2.653 1.00 0.63 H new ATOM 0 HD22 LEU S 53 -13.930 7.910 -2.230 1.00 0.63 H new ATOM 0 HD23 LEU S 53 -12.319 7.850 -2.985 1.00 0.63 H new ATOM 775 N SER S 54 -15.767 3.945 -4.532 1.00 0.24 N ATOM 776 CA SER S 54 -16.520 2.940 -5.255 1.00 0.27 C ATOM 777 C SER S 54 -18.011 3.266 -5.280 1.00 0.32 C ATOM 778 O SER S 54 -18.664 3.144 -6.316 1.00 0.41 O ATOM 779 CB SER S 54 -16.315 1.562 -4.626 1.00 0.28 C ATOM 780 OG SER S 54 -16.984 0.557 -5.367 1.00 0.86 O ATOM 0 H SER S 54 -15.057 3.563 -3.907 1.00 0.24 H new ATOM 0 HA SER S 54 -16.150 2.934 -6.280 1.00 0.27 H new ATOM 0 HB2 SER S 54 -15.250 1.335 -4.579 1.00 0.28 H new ATOM 0 HB3 SER S 54 -16.685 1.569 -3.601 1.00 0.28 H new ATOM 0 HG SER S 54 -16.835 -0.315 -4.944 1.00 0.86 H new ATOM 786 N GLY S 55 -18.540 3.682 -4.134 1.00 0.30 N ATOM 787 CA GLY S 55 -19.949 4.021 -4.047 1.00 0.35 C ATOM 788 C GLY S 55 -20.698 3.143 -3.065 1.00 0.43 C ATOM 789 O GLY S 55 -21.837 3.438 -2.702 1.00 0.52 O ATOM 0 H GLY S 55 -18.019 3.790 -3.264 1.00 0.30 H new ATOM 0 HA2 GLY S 55 -20.050 5.064 -3.747 1.00 0.35 H new ATOM 0 HA3 GLY S 55 -20.403 3.927 -5.033 1.00 0.35 H new