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 17 LYS NZ :NH3+ -122:sc= 0.917 (180deg=-0.0187) USER MOD Set 1.2: S 21 HIS : no HD1:sc= -0.784 K(o=-0.1,f=-3.6) USER MOD Set 1.3: S 25 GLN : amide:sc= -0.234 K(o=-0.1,f=-0.99!) USER MOD Single : S 3 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : S 5 THR OG1 : rot 60:sc= 1.16 USER MOD Single : S 8 GLN : amide:sc= 0.345 X(o=0.34,f=-0.049) 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= 0 K(o=0,f=-0.7) USER MOD Single : S 19 ASN : amide:sc= -0.756 K(o=-0.76,f=-2.7!) USER MOD Single : S 23 LYS NZ :NH3+ 155:sc= -0.282 (180deg=-1.33!) USER MOD Single : S 28 LYS NZ :NH3+ 136:sc= -0.0272 (180deg=-0.374) USER MOD Single : S 33 ASN : amide:sc= -0.626 K(o=-0.63,f=-1.8!) USER MOD Single : S 34 LYS NZ :NH3+ 166:sc= -1.44 (180deg=-1.99!) USER MOD Single : S 43 SER OG : rot -92:sc= 0.78 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 180:sc= 0 USER MOD Single : S 50 LYS NZ :NH3+ -151:sc= -1.19 (180deg=-2.47!) 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 -12.551 -3.622 1.664 1.00 0.47 N ATOM 33 CA GLN S 3 -11.998 -4.802 0.988 1.00 0.32 C ATOM 34 C GLN S 3 -10.805 -4.548 0.066 1.00 0.20 C ATOM 35 O GLN S 3 -9.968 -5.445 -0.090 1.00 0.16 O ATOM 36 CB GLN S 3 -13.105 -5.499 0.200 1.00 0.41 C ATOM 37 CG GLN S 3 -12.662 -6.792 -0.456 1.00 1.00 C ATOM 38 CD GLN S 3 -13.780 -7.474 -1.219 1.00 1.06 C ATOM 39 OE1 GLN S 3 -14.954 -7.346 -0.870 1.00 1.31 O ATOM 40 NE2 GLN S 3 -13.421 -8.207 -2.267 1.00 1.80 N ATOM 0 HA GLN S 3 -11.607 -5.428 1.790 1.00 0.32 H new ATOM 0 HB2 GLN S 3 -13.939 -5.708 0.869 1.00 0.41 H new ATOM 0 HB3 GLN S 3 -13.475 -4.820 -0.568 1.00 0.41 H new ATOM 0 HG2 GLN S 3 -11.837 -6.585 -1.137 1.00 1.00 H new ATOM 0 HG3 GLN S 3 -12.282 -7.471 0.308 1.00 1.00 H new ATOM 0 HE21 GLN S 3 -12.436 -8.286 -2.521 1.00 1.80 H new ATOM 0 HE22 GLN S 3 -14.130 -8.691 -2.818 1.00 1.80 H new ATOM 49 N GLU S 4 -10.683 -3.379 -0.550 1.00 0.22 N ATOM 50 CA GLU S 4 -9.539 -3.180 -1.429 1.00 0.23 C ATOM 51 C GLU S 4 -8.254 -3.323 -0.636 1.00 0.21 C ATOM 52 O GLU S 4 -7.238 -3.775 -1.155 1.00 0.27 O ATOM 53 CB GLU S 4 -9.582 -1.835 -2.170 1.00 0.28 C ATOM 54 CG GLU S 4 -9.186 -0.629 -1.328 1.00 0.28 C ATOM 55 CD GLU S 4 -9.862 -0.621 0.016 1.00 0.92 C ATOM 56 OE1 GLU S 4 -11.087 -0.821 0.052 1.00 1.37 O ATOM 57 OE2 GLU S 4 -9.169 -0.421 1.032 1.00 1.34 O ATOM 0 H GLU S 4 -11.326 -2.591 -0.466 1.00 0.22 H new ATOM 0 HA GLU S 4 -9.579 -3.951 -2.199 1.00 0.23 H new ATOM 0 HB2 GLU S 4 -8.920 -1.891 -3.034 1.00 0.28 H new ATOM 0 HB3 GLU S 4 -10.591 -1.678 -2.552 1.00 0.28 H new ATOM 0 HG2 GLU S 4 -8.105 -0.626 -1.188 1.00 0.28 H new ATOM 0 HG3 GLU S 4 -9.440 0.285 -1.865 1.00 0.28 H new ATOM 64 N THR S 5 -8.309 -2.921 0.619 1.00 0.17 N ATOM 65 CA THR S 5 -7.168 -3.052 1.500 1.00 0.20 C ATOM 66 C THR S 5 -6.657 -4.485 1.459 1.00 0.20 C ATOM 67 O THR S 5 -5.517 -4.743 1.078 1.00 0.22 O ATOM 68 CB THR S 5 -7.529 -2.689 2.953 1.00 0.21 C ATOM 69 OG1 THR S 5 -7.902 -1.311 3.041 1.00 0.99 O ATOM 70 CG2 THR S 5 -6.364 -2.963 3.894 1.00 1.04 C ATOM 0 H THR S 5 -9.132 -2.501 1.050 1.00 0.17 H new ATOM 0 HA THR S 5 -6.398 -2.362 1.155 1.00 0.20 H new ATOM 0 HB THR S 5 -8.371 -3.313 3.253 1.00 0.21 H new ATOM 0 HG1 THR S 5 -8.674 -1.143 2.461 1.00 0.99 H new ATOM 0 HG21 THR S 5 -6.648 -2.697 4.912 1.00 1.04 H new ATOM 0 HG22 THR S 5 -6.105 -4.021 3.854 1.00 1.04 H new ATOM 0 HG23 THR S 5 -5.503 -2.367 3.590 1.00 1.04 H new ATOM 78 N ARG S 6 -7.521 -5.418 1.848 1.00 0.19 N ATOM 79 CA ARG S 6 -7.174 -6.827 1.867 1.00 0.20 C ATOM 80 C ARG S 6 -6.364 -7.252 0.652 1.00 0.17 C ATOM 81 O ARG S 6 -5.183 -7.570 0.779 1.00 0.17 O ATOM 82 CB ARG S 6 -8.445 -7.677 1.938 1.00 0.27 C ATOM 83 CG ARG S 6 -9.388 -7.275 3.056 1.00 0.82 C ATOM 84 CD ARG S 6 -10.722 -8.001 2.951 1.00 0.61 C ATOM 85 NE ARG S 6 -10.579 -9.440 3.154 1.00 0.94 N ATOM 86 CZ ARG S 6 -11.604 -10.262 3.361 1.00 1.24 C ATOM 87 NH1 ARG S 6 -12.842 -9.785 3.405 1.00 1.00 N ATOM 88 NH2 ARG S 6 -11.392 -11.560 3.528 1.00 1.95 N ATOM 0 H ARG S 6 -8.472 -5.217 2.156 1.00 0.19 H new ATOM 0 HA ARG S 6 -6.555 -6.984 2.750 1.00 0.20 H new ATOM 0 HB2 ARG S 6 -8.973 -7.605 0.987 1.00 0.27 H new ATOM 0 HB3 ARG S 6 -8.165 -8.722 2.069 1.00 0.27 H new ATOM 0 HG2 ARG S 6 -8.927 -7.496 4.019 1.00 0.82 H new ATOM 0 HG3 ARG S 6 -9.555 -6.198 3.023 1.00 0.82 H new ATOM 0 HD2 ARG S 6 -11.414 -7.597 3.691 1.00 0.61 H new ATOM 0 HD3 ARG S 6 -11.160 -7.815 1.970 1.00 0.61 H new ATOM 0 HE ARG S 6 -9.640 -9.837 3.136 1.00 0.94 H new ATOM 0 HH11 ARG S 6 -13.009 -8.786 3.280 1.00 1.00 H new ATOM 0 HH12 ARG S 6 -13.627 -10.417 3.564 1.00 1.00 H new ATOM 0 HH21 ARG S 6 -10.442 -11.930 3.498 1.00 1.95 H new ATOM 0 HH22 ARG S 6 -12.179 -12.189 3.687 1.00 1.95 H new ATOM 102 N ASP S 7 -6.961 -7.206 -0.533 1.00 0.17 N ATOM 103 CA ASP S 7 -6.273 -7.657 -1.744 1.00 0.18 C ATOM 104 C ASP S 7 -5.202 -6.698 -2.242 1.00 0.16 C ATOM 105 O ASP S 7 -4.090 -7.116 -2.548 1.00 0.16 O ATOM 106 CB ASP S 7 -7.296 -7.887 -2.843 1.00 0.24 C ATOM 107 CG ASP S 7 -6.662 -8.321 -4.149 1.00 0.73 C ATOM 108 OD1 ASP S 7 -6.581 -7.487 -5.076 1.00 1.06 O ATOM 109 OD2 ASP S 7 -6.247 -9.495 -4.247 1.00 1.30 O ATOM 0 H ASP S 7 -7.910 -6.865 -0.684 1.00 0.17 H new ATOM 0 HA ASP S 7 -5.757 -8.581 -1.482 1.00 0.18 H new ATOM 0 HB2 ASP S 7 -8.007 -8.647 -2.519 1.00 0.24 H new ATOM 0 HB3 ASP S 7 -7.862 -6.969 -3.005 1.00 0.24 H new ATOM 114 N GLN S 8 -5.529 -5.420 -2.323 1.00 0.17 N ATOM 115 CA GLN S 8 -4.583 -4.435 -2.830 1.00 0.18 C ATOM 116 C GLN S 8 -3.570 -4.013 -1.773 1.00 0.17 C ATOM 117 O GLN S 8 -2.376 -4.255 -1.925 1.00 0.17 O ATOM 118 CB GLN S 8 -5.321 -3.207 -3.363 1.00 0.19 C ATOM 119 CG GLN S 8 -6.235 -3.510 -4.538 1.00 0.31 C ATOM 120 CD GLN S 8 -5.470 -3.911 -5.784 1.00 0.49 C ATOM 121 OE1 GLN S 8 -5.132 -3.070 -6.617 1.00 1.34 O ATOM 122 NE2 GLN S 8 -5.188 -5.202 -5.916 1.00 1.25 N ATOM 0 H GLN S 8 -6.434 -5.040 -2.047 1.00 0.17 H new ATOM 0 HA GLN S 8 -4.034 -4.909 -3.644 1.00 0.18 H new ATOM 0 HB2 GLN S 8 -5.911 -2.770 -2.557 1.00 0.19 H new ATOM 0 HB3 GLN S 8 -4.590 -2.457 -3.666 1.00 0.19 H new ATOM 0 HG2 GLN S 8 -6.920 -4.312 -4.263 1.00 0.31 H new ATOM 0 HG3 GLN S 8 -6.843 -2.632 -4.756 1.00 0.31 H new ATOM 0 HE21 GLN S 8 -5.487 -5.865 -5.201 1.00 1.25 H new ATOM 0 HE22 GLN S 8 -4.672 -5.530 -6.732 1.00 1.25 H new ATOM 131 N MET S 9 -4.043 -3.378 -0.706 1.00 0.18 N ATOM 132 CA MET S 9 -3.140 -2.914 0.346 1.00 0.20 C ATOM 133 C MET S 9 -2.155 -3.998 0.785 1.00 0.19 C ATOM 134 O MET S 9 -0.966 -3.725 0.916 1.00 0.20 O ATOM 135 CB MET S 9 -3.910 -2.391 1.559 1.00 0.24 C ATOM 136 CG MET S 9 -3.011 -1.777 2.621 1.00 0.27 C ATOM 137 SD MET S 9 -1.940 -0.485 1.959 1.00 1.34 S ATOM 138 CE MET S 9 -0.751 -0.314 3.288 1.00 0.80 C ATOM 0 H MET S 9 -5.030 -3.174 -0.546 1.00 0.18 H new ATOM 0 HA MET S 9 -2.568 -2.093 -0.087 1.00 0.20 H new ATOM 0 HB2 MET S 9 -4.633 -1.645 1.228 1.00 0.24 H new ATOM 0 HB3 MET S 9 -4.477 -3.210 2.002 1.00 0.24 H new ATOM 0 HG2 MET S 9 -3.628 -1.360 3.417 1.00 0.27 H new ATOM 0 HG3 MET S 9 -2.397 -2.559 3.069 1.00 0.27 H new ATOM 0 HE1 MET S 9 -0.020 0.451 3.026 1.00 0.80 H new ATOM 0 HE2 MET S 9 -1.267 -0.025 4.203 1.00 0.80 H new ATOM 0 HE3 MET S 9 -0.241 -1.264 3.444 1.00 0.80 H new ATOM 148 N LYS S 10 -2.628 -5.224 1.012 1.00 0.19 N ATOM 149 CA LYS S 10 -1.734 -6.293 1.451 1.00 0.21 C ATOM 150 C LYS S 10 -0.800 -6.759 0.337 1.00 0.19 C ATOM 151 O LYS S 10 0.389 -6.974 0.571 1.00 0.21 O ATOM 152 CB LYS S 10 -2.534 -7.482 1.976 1.00 0.25 C ATOM 153 CG LYS S 10 -3.418 -7.144 3.166 1.00 1.11 C ATOM 154 CD LYS S 10 -4.226 -8.348 3.628 1.00 1.64 C ATOM 155 CE LYS S 10 -3.332 -9.446 4.182 1.00 2.24 C ATOM 156 NZ LYS S 10 -4.114 -10.644 4.596 1.00 3.19 N ATOM 0 H LYS S 10 -3.605 -5.497 0.902 1.00 0.19 H new ATOM 0 HA LYS S 10 -1.121 -5.881 2.253 1.00 0.21 H new ATOM 0 HB2 LYS S 10 -3.156 -7.874 1.172 1.00 0.25 H new ATOM 0 HB3 LYS S 10 -1.844 -8.276 2.261 1.00 0.25 H new ATOM 0 HG2 LYS S 10 -2.799 -6.784 3.988 1.00 1.11 H new ATOM 0 HG3 LYS S 10 -4.095 -6.333 2.898 1.00 1.11 H new ATOM 0 HD2 LYS S 10 -4.937 -8.037 4.393 1.00 1.64 H new ATOM 0 HD3 LYS S 10 -4.807 -8.739 2.793 1.00 1.64 H new ATOM 0 HE2 LYS S 10 -2.600 -9.733 3.427 1.00 2.24 H new ATOM 0 HE3 LYS S 10 -2.775 -9.063 5.037 1.00 2.24 H new ATOM 0 HZ1 LYS S 10 -3.468 -11.369 4.968 1.00 3.19 H new ATOM 0 HZ2 LYS S 10 -4.795 -10.376 5.335 1.00 3.19 H new ATOM 0 HZ3 LYS S 10 -4.626 -11.025 3.775 1.00 3.19 H new ATOM 170 N ASN S 11 -1.334 -6.915 -0.870 1.00 0.16 N ATOM 171 CA ASN S 11 -0.530 -7.382 -1.998 1.00 0.17 C ATOM 172 C ASN S 11 0.333 -6.270 -2.583 1.00 0.15 C ATOM 173 O ASN S 11 1.556 -6.369 -2.575 1.00 0.15 O ATOM 174 CB ASN S 11 -1.433 -7.967 -3.086 1.00 0.20 C ATOM 175 CG ASN S 11 -0.643 -8.587 -4.222 1.00 0.31 C ATOM 176 OD1 ASN S 11 0.465 -9.087 -4.024 1.00 0.99 O ATOM 177 ND2 ASN S 11 -1.211 -8.559 -5.423 1.00 1.27 N ATOM 0 H ASN S 11 -2.311 -6.727 -1.093 1.00 0.16 H new ATOM 0 HA ASN S 11 0.138 -8.157 -1.622 1.00 0.17 H new ATOM 0 HB2 ASN S 11 -2.085 -8.722 -2.646 1.00 0.20 H new ATOM 0 HB3 ASN S 11 -2.077 -7.181 -3.481 1.00 0.20 H new ATOM 0 HD21 ASN S 11 -0.727 -8.962 -6.225 1.00 1.27 H new ATOM 0 HD22 ASN S 11 -2.131 -8.135 -5.542 1.00 1.27 H new ATOM 184 N ALA S 12 -0.300 -5.222 -3.104 1.00 0.16 N ATOM 185 CA ALA S 12 0.439 -4.104 -3.685 1.00 0.17 C ATOM 186 C ALA S 12 1.581 -3.688 -2.773 1.00 0.15 C ATOM 187 O ALA S 12 2.732 -3.613 -3.204 1.00 0.16 O ATOM 188 CB ALA S 12 -0.489 -2.929 -3.953 1.00 0.20 C ATOM 0 H ALA S 12 -1.315 -5.123 -3.136 1.00 0.16 H new ATOM 0 HA ALA S 12 0.861 -4.429 -4.636 1.00 0.17 H new ATOM 0 HB1 ALA S 12 0.081 -2.107 -4.386 1.00 0.20 H new ATOM 0 HB2 ALA S 12 -1.271 -3.234 -4.649 1.00 0.20 H new ATOM 0 HB3 ALA S 12 -0.943 -2.603 -3.017 1.00 0.20 H new ATOM 194 N ALA S 13 1.258 -3.412 -1.515 1.00 0.15 N ATOM 195 CA ALA S 13 2.281 -3.038 -0.552 1.00 0.15 C ATOM 196 C ALA S 13 3.370 -4.095 -0.557 1.00 0.13 C ATOM 197 O ALA S 13 4.553 -3.782 -0.675 1.00 0.12 O ATOM 198 CB ALA S 13 1.697 -2.877 0.841 1.00 0.18 C ATOM 0 H ALA S 13 0.308 -3.440 -1.143 1.00 0.15 H new ATOM 0 HA ALA S 13 2.702 -2.074 -0.838 1.00 0.15 H new ATOM 0 HB1 ALA S 13 2.488 -2.597 1.537 1.00 0.18 H new ATOM 0 HB2 ALA S 13 0.933 -2.099 0.828 1.00 0.18 H new ATOM 0 HB3 ALA S 13 1.250 -3.819 1.159 1.00 0.18 H new ATOM 204 N ALA S 14 2.954 -5.350 -0.390 1.00 0.14 N ATOM 205 CA ALA S 14 3.875 -6.478 -0.419 1.00 0.15 C ATOM 206 C ALA S 14 4.872 -6.370 -1.571 1.00 0.13 C ATOM 207 O ALA S 14 6.075 -6.526 -1.363 1.00 0.14 O ATOM 208 CB ALA S 14 3.112 -7.791 -0.507 1.00 0.17 C ATOM 0 H ALA S 14 1.980 -5.608 -0.233 1.00 0.14 H new ATOM 0 HA ALA S 14 4.441 -6.457 0.512 1.00 0.15 H new ATOM 0 HB1 ALA S 14 3.818 -8.621 -0.528 1.00 0.17 H new ATOM 0 HB2 ALA S 14 2.459 -7.891 0.360 1.00 0.17 H new ATOM 0 HB3 ALA S 14 2.512 -7.803 -1.417 1.00 0.17 H new ATOM 214 N GLU S 15 4.385 -6.109 -2.789 1.00 0.14 N ATOM 215 CA GLU S 15 5.242 -5.997 -3.965 1.00 0.14 C ATOM 216 C GLU S 15 6.145 -4.768 -3.915 1.00 0.12 C ATOM 217 O GLU S 15 7.169 -4.719 -4.594 1.00 0.13 O ATOM 218 CB GLU S 15 4.376 -5.929 -5.227 1.00 0.18 C ATOM 219 CG GLU S 15 3.243 -6.942 -5.251 1.00 0.31 C ATOM 220 CD GLU S 15 2.562 -7.021 -6.604 1.00 0.87 C ATOM 221 OE1 GLU S 15 3.054 -7.772 -7.473 1.00 1.13 O ATOM 222 OE2 GLU S 15 1.537 -6.334 -6.794 1.00 1.28 O ATOM 0 H GLU S 15 3.393 -5.971 -2.982 1.00 0.14 H new ATOM 0 HA GLU S 15 5.882 -6.879 -3.982 1.00 0.14 H new ATOM 0 HB2 GLU S 15 3.956 -4.927 -5.314 1.00 0.18 H new ATOM 0 HB3 GLU S 15 5.010 -6.086 -6.100 1.00 0.18 H new ATOM 0 HG2 GLU S 15 3.633 -7.925 -4.986 1.00 0.31 H new ATOM 0 HG3 GLU S 15 2.507 -6.677 -4.492 1.00 0.31 H new ATOM 229 N ALA S 16 5.778 -3.786 -3.103 1.00 0.11 N ATOM 230 CA ALA S 16 6.556 -2.556 -3.023 1.00 0.12 C ATOM 231 C ALA S 16 7.665 -2.730 -2.007 1.00 0.10 C ATOM 232 O ALA S 16 8.743 -2.147 -2.120 1.00 0.11 O ATOM 233 CB ALA S 16 5.669 -1.381 -2.645 1.00 0.14 C ATOM 0 H ALA S 16 4.958 -3.815 -2.497 1.00 0.11 H new ATOM 0 HA ALA S 16 6.991 -2.346 -4.000 1.00 0.12 H new ATOM 0 HB1 ALA S 16 6.271 -0.474 -2.591 1.00 0.14 H new ATOM 0 HB2 ALA S 16 4.890 -1.256 -3.397 1.00 0.14 H new ATOM 0 HB3 ALA S 16 5.209 -1.570 -1.675 1.00 0.14 H new ATOM 239 N LYS S 17 7.368 -3.548 -1.011 1.00 0.09 N ATOM 240 CA LYS S 17 8.317 -3.836 0.045 1.00 0.08 C ATOM 241 C LYS S 17 9.351 -4.847 -0.431 1.00 0.09 C ATOM 242 O LYS S 17 10.526 -4.769 -0.090 1.00 0.10 O ATOM 243 CB LYS S 17 7.601 -4.357 1.293 1.00 0.10 C ATOM 244 CG LYS S 17 6.867 -3.277 2.071 1.00 0.10 C ATOM 245 CD LYS S 17 7.829 -2.239 2.630 1.00 0.11 C ATOM 246 CE LYS S 17 7.114 -1.243 3.529 1.00 0.14 C ATOM 247 NZ LYS S 17 8.031 -0.174 4.014 1.00 1.35 N ATOM 0 H LYS S 17 6.472 -4.025 -0.914 1.00 0.09 H new ATOM 0 HA LYS S 17 8.828 -2.909 0.305 1.00 0.08 H new ATOM 0 HB2 LYS S 17 6.889 -5.127 0.998 1.00 0.10 H new ATOM 0 HB3 LYS S 17 8.331 -4.832 1.948 1.00 0.10 H new ATOM 0 HG2 LYS S 17 6.141 -2.789 1.421 1.00 0.10 H new ATOM 0 HG3 LYS S 17 6.307 -3.733 2.888 1.00 0.10 H new ATOM 0 HD2 LYS S 17 8.617 -2.738 3.193 1.00 0.11 H new ATOM 0 HD3 LYS S 17 8.311 -1.709 1.809 1.00 0.11 H new ATOM 0 HE2 LYS S 17 6.286 -0.791 2.983 1.00 0.14 H new ATOM 0 HE3 LYS S 17 6.685 -1.768 4.382 1.00 0.14 H new ATOM 0 HZ1 LYS S 17 8.042 -0.171 5.054 1.00 1.35 H new ATOM 0 HZ2 LYS S 17 8.992 -0.353 3.658 1.00 1.35 H new ATOM 0 HZ3 LYS S 17 7.700 0.750 3.669 1.00 1.35 H new ATOM 261 N ASP S 18 8.911 -5.779 -1.253 1.00 0.09 N ATOM 262 CA ASP S 18 9.804 -6.806 -1.761 1.00 0.10 C ATOM 263 C ASP S 18 10.648 -6.263 -2.906 1.00 0.11 C ATOM 264 O ASP S 18 11.806 -6.613 -3.057 1.00 0.13 O ATOM 265 CB ASP S 18 9.006 -8.025 -2.227 1.00 0.11 C ATOM 266 CG ASP S 18 9.898 -9.150 -2.714 1.00 1.10 C ATOM 267 OD1 ASP S 18 10.202 -9.184 -3.925 1.00 2.14 O ATOM 268 OD2 ASP S 18 10.296 -9.995 -1.884 1.00 0.95 O ATOM 0 H ASP S 18 7.948 -5.848 -1.583 1.00 0.09 H new ATOM 0 HA ASP S 18 10.469 -7.111 -0.953 1.00 0.10 H new ATOM 0 HB2 ASP S 18 8.387 -8.386 -1.406 1.00 0.11 H new ATOM 0 HB3 ASP S 18 8.330 -7.728 -3.029 1.00 0.11 H new ATOM 273 N ASN S 19 10.095 -5.307 -3.627 1.00 0.11 N ATOM 274 CA ASN S 19 10.812 -4.780 -4.783 1.00 0.13 C ATOM 275 C ASN S 19 11.747 -3.642 -4.391 1.00 0.13 C ATOM 276 O ASN S 19 12.986 -3.797 -4.360 1.00 0.14 O ATOM 277 CB ASN S 19 9.832 -4.300 -5.854 1.00 0.14 C ATOM 278 CG ASN S 19 9.113 -5.447 -6.538 1.00 1.11 C ATOM 279 OD1 ASN S 19 8.882 -6.498 -5.938 1.00 2.00 O ATOM 280 ND2 ASN S 19 8.757 -5.251 -7.801 1.00 1.74 N ATOM 0 H ASN S 19 9.183 -4.888 -3.446 1.00 0.11 H new ATOM 0 HA ASN S 19 11.415 -5.592 -5.189 1.00 0.13 H new ATOM 0 HB2 ASN S 19 9.098 -3.635 -5.399 1.00 0.14 H new ATOM 0 HB3 ASN S 19 10.371 -3.717 -6.600 1.00 0.14 H new ATOM 0 HD21 ASN S 19 8.272 -5.987 -8.314 1.00 1.74 H new ATOM 0 HD22 ASN S 19 8.969 -4.364 -8.259 1.00 1.74 H new ATOM 287 N VAL S 20 11.143 -2.544 -3.966 1.00 0.12 N ATOM 288 CA VAL S 20 11.901 -1.369 -3.605 1.00 0.13 C ATOM 289 C VAL S 20 12.408 -1.437 -2.186 1.00 0.12 C ATOM 290 O VAL S 20 13.475 -0.915 -1.896 1.00 0.12 O ATOM 291 CB VAL S 20 11.087 -0.078 -3.777 1.00 0.15 C ATOM 292 CG1 VAL S 20 12.016 1.118 -3.889 1.00 0.15 C ATOM 293 CG2 VAL S 20 10.177 -0.166 -4.988 1.00 0.19 C ATOM 0 H VAL S 20 10.133 -2.447 -3.865 1.00 0.12 H new ATOM 0 HA VAL S 20 12.750 -1.348 -4.288 1.00 0.13 H new ATOM 0 HB VAL S 20 10.458 0.051 -2.896 1.00 0.15 H new ATOM 0 HG11 VAL S 20 11.426 2.027 -4.011 1.00 0.15 H new ATOM 0 HG12 VAL S 20 12.620 1.196 -2.985 1.00 0.15 H new ATOM 0 HG13 VAL S 20 12.670 0.991 -4.752 1.00 0.15 H new ATOM 0 HG21 VAL S 20 9.612 0.761 -5.087 1.00 0.19 H new ATOM 0 HG22 VAL S 20 10.778 -0.322 -5.884 1.00 0.19 H new ATOM 0 HG23 VAL S 20 9.486 -1.000 -4.864 1.00 0.19 H new ATOM 297 N HIS S 21 11.685 -2.101 -1.291 1.00 0.11 N ATOM 298 CA HIS S 21 12.145 -2.154 0.075 1.00 0.11 C ATOM 299 C HIS S 21 13.170 -3.254 0.227 1.00 0.11 C ATOM 300 O HIS S 21 14.075 -3.128 1.047 1.00 0.12 O ATOM 301 CB HIS S 21 11.003 -2.338 1.068 1.00 0.12 C ATOM 302 CG HIS S 21 11.222 -1.635 2.373 1.00 0.16 C ATOM 303 ND1 HIS S 21 11.107 -2.263 3.596 1.00 1.17 N ATOM 304 CD2 HIS S 21 11.538 -0.345 2.643 1.00 1.00 C ATOM 305 CE1 HIS S 21 11.343 -1.391 4.560 1.00 0.89 C ATOM 306 NE2 HIS S 21 11.606 -0.221 4.008 1.00 0.52 N ATOM 0 H HIS S 21 10.811 -2.591 -1.483 1.00 0.11 H new ATOM 0 HA HIS S 21 12.606 -1.194 0.306 1.00 0.11 H new ATOM 0 HB2 HIS S 21 10.080 -1.972 0.619 1.00 0.12 H new ATOM 0 HB3 HIS S 21 10.865 -3.403 1.257 1.00 0.12 H new ATOM 0 HD2 HIS S 21 11.705 0.439 1.919 1.00 1.00 H new ATOM 0 HE1 HIS S 21 11.324 -1.600 5.619 1.00 0.89 H new ATOM 0 HE2 HIS S 21 11.825 0.637 4.514 1.00 0.52 H new ATOM 315 N ASP S 22 13.061 -4.345 -0.556 1.00 0.12 N ATOM 316 CA ASP S 22 14.059 -5.375 -0.423 1.00 0.14 C ATOM 317 C ASP S 22 15.409 -4.736 -0.639 1.00 0.14 C ATOM 318 O ASP S 22 16.249 -4.763 0.267 1.00 0.15 O ATOM 319 CB ASP S 22 13.835 -6.519 -1.397 1.00 0.16 C ATOM 320 CG ASP S 22 14.832 -7.645 -1.208 1.00 0.19 C ATOM 321 OD1 ASP S 22 14.518 -8.599 -0.465 1.00 0.26 O ATOM 322 OD2 ASP S 22 15.928 -7.574 -1.803 1.00 0.24 O ATOM 0 H ASP S 22 12.328 -4.515 -1.245 1.00 0.12 H new ATOM 0 HA ASP S 22 13.997 -5.813 0.573 1.00 0.14 H new ATOM 0 HB2 ASP S 22 12.825 -6.907 -1.270 1.00 0.16 H new ATOM 0 HB3 ASP S 22 13.906 -6.142 -2.417 1.00 0.16 H new ATOM 327 N LYS S 23 15.653 -4.144 -1.819 1.00 0.14 N ATOM 328 CA LYS S 23 16.921 -3.461 -2.029 1.00 0.16 C ATOM 329 C LYS S 23 17.185 -2.358 -1.008 1.00 0.12 C ATOM 330 O LYS S 23 18.315 -2.216 -0.548 1.00 0.14 O ATOM 331 CB LYS S 23 16.965 -2.878 -3.444 1.00 0.20 C ATOM 332 CG LYS S 23 15.659 -2.229 -3.877 1.00 0.28 C ATOM 333 CD LYS S 23 15.715 -0.713 -3.771 1.00 0.71 C ATOM 334 CE LYS S 23 16.370 -0.088 -4.992 1.00 0.31 C ATOM 335 NZ LYS S 23 15.802 -0.621 -6.261 1.00 0.74 N ATOM 0 H LYS S 23 15.010 -4.127 -2.611 1.00 0.14 H new ATOM 0 HA LYS S 23 17.707 -4.205 -1.899 1.00 0.16 H new ATOM 0 HB2 LYS S 23 17.764 -2.138 -3.498 1.00 0.20 H new ATOM 0 HB3 LYS S 23 17.217 -3.672 -4.147 1.00 0.20 H new ATOM 0 HG2 LYS S 23 15.436 -2.513 -4.906 1.00 0.28 H new ATOM 0 HG3 LYS S 23 14.844 -2.606 -3.259 1.00 0.28 H new ATOM 0 HD2 LYS S 23 14.705 -0.319 -3.658 1.00 0.71 H new ATOM 0 HD3 LYS S 23 16.270 -0.431 -2.876 1.00 0.71 H new ATOM 0 HE2 LYS S 23 16.238 0.994 -4.961 1.00 0.31 H new ATOM 0 HE3 LYS S 23 17.443 -0.279 -4.966 1.00 0.31 H new ATOM 0 HZ1 LYS S 23 15.934 0.077 -7.020 1.00 0.74 H new ATOM 0 HZ2 LYS S 23 16.288 -1.505 -6.515 1.00 0.74 H new ATOM 0 HZ3 LYS S 23 14.787 -0.808 -6.135 1.00 0.74 H new ATOM 349 N ILE S 24 16.168 -1.571 -0.647 1.00 0.09 N ATOM 350 CA ILE S 24 16.373 -0.483 0.301 1.00 0.08 C ATOM 351 C ILE S 24 16.891 -0.968 1.653 1.00 0.09 C ATOM 352 O ILE S 24 18.019 -0.657 2.020 1.00 0.10 O ATOM 353 CB ILE S 24 15.074 0.320 0.531 1.00 0.09 C ATOM 354 CG1 ILE S 24 14.743 1.203 -0.672 1.00 0.09 C ATOM 355 CG2 ILE S 24 15.208 1.186 1.758 1.00 0.12 C ATOM 356 CD1 ILE S 24 13.350 1.806 -0.614 1.00 0.11 C ATOM 0 H ILE S 24 15.213 -1.667 -0.992 1.00 0.09 H new ATOM 0 HA ILE S 24 17.130 0.158 -0.151 1.00 0.08 H new ATOM 0 HB ILE S 24 14.265 -0.397 0.670 1.00 0.09 H new ATOM 0 HG12 ILE S 24 15.476 2.007 -0.736 1.00 0.09 H new ATOM 0 HG13 ILE S 24 14.837 0.613 -1.583 1.00 0.09 H new ATOM 0 HG21 ILE S 24 14.286 1.747 1.910 1.00 0.12 H new ATOM 0 HG22 ILE S 24 15.398 0.557 2.628 1.00 0.12 H new ATOM 0 HG23 ILE S 24 16.038 1.880 1.624 1.00 0.12 H new ATOM 0 HD11 ILE S 24 13.182 2.421 -1.499 1.00 0.11 H new ATOM 0 HD12 ILE S 24 12.609 1.007 -0.581 1.00 0.11 H new ATOM 0 HD13 ILE S 24 13.258 2.423 0.280 1.00 0.11 H new ATOM 363 N GLN S 25 16.071 -1.726 2.389 1.00 0.10 N ATOM 364 CA GLN S 25 16.482 -2.219 3.706 1.00 0.13 C ATOM 365 C GLN S 25 17.969 -2.539 3.683 1.00 0.14 C ATOM 366 O GLN S 25 18.750 -2.064 4.508 1.00 0.15 O ATOM 367 CB GLN S 25 15.696 -3.479 4.094 1.00 0.14 C ATOM 368 CG GLN S 25 14.184 -3.319 4.038 1.00 0.14 C ATOM 369 CD GLN S 25 13.467 -4.276 4.969 1.00 0.34 C ATOM 370 OE1 GLN S 25 13.989 -4.649 6.020 1.00 1.19 O ATOM 371 NE2 GLN S 25 12.262 -4.684 4.584 1.00 1.09 N ATOM 0 H GLN S 25 15.134 -2.007 2.101 1.00 0.10 H new ATOM 0 HA GLN S 25 16.276 -1.444 4.444 1.00 0.13 H new ATOM 0 HB2 GLN S 25 15.988 -4.293 3.430 1.00 0.14 H new ATOM 0 HB3 GLN S 25 15.981 -3.773 5.104 1.00 0.14 H new ATOM 0 HG2 GLN S 25 13.920 -2.295 4.301 1.00 0.14 H new ATOM 0 HG3 GLN S 25 13.841 -3.485 3.017 1.00 0.14 H new ATOM 0 HE21 GLN S 25 11.867 -4.350 3.705 1.00 1.09 H new ATOM 0 HE22 GLN S 25 11.732 -5.331 5.168 1.00 1.09 H new ATOM 380 N GLU S 26 18.323 -3.362 2.724 1.00 0.14 N ATOM 381 CA GLU S 26 19.710 -3.745 2.532 1.00 0.16 C ATOM 382 C GLU S 26 20.612 -2.504 2.385 1.00 0.15 C ATOM 383 O GLU S 26 21.473 -2.249 3.226 1.00 0.17 O ATOM 384 CB GLU S 26 19.847 -4.637 1.297 1.00 0.17 C ATOM 385 CG GLU S 26 21.263 -5.135 1.059 1.00 0.71 C ATOM 386 CD GLU S 26 21.381 -5.971 -0.200 1.00 1.33 C ATOM 387 OE1 GLU S 26 21.176 -7.201 -0.117 1.00 1.09 O ATOM 388 OE2 GLU S 26 21.677 -5.397 -1.268 1.00 2.39 O ATOM 0 H GLU S 26 17.671 -3.782 2.061 1.00 0.14 H new ATOM 0 HA GLU S 26 20.031 -4.301 3.413 1.00 0.16 H new ATOM 0 HB2 GLU S 26 19.182 -5.494 1.403 1.00 0.17 H new ATOM 0 HB3 GLU S 26 19.514 -4.082 0.420 1.00 0.17 H new ATOM 0 HG2 GLU S 26 21.938 -4.282 0.989 1.00 0.71 H new ATOM 0 HG3 GLU S 26 21.585 -5.727 1.916 1.00 0.71 H new ATOM 395 N LEU S 27 20.401 -1.741 1.311 1.00 0.14 N ATOM 396 CA LEU S 27 21.207 -0.545 1.012 1.00 0.14 C ATOM 397 C LEU S 27 20.659 0.801 1.527 1.00 0.12 C ATOM 398 O LEU S 27 21.296 1.497 2.317 1.00 0.13 O ATOM 399 CB LEU S 27 21.351 -0.418 -0.500 1.00 0.15 C ATOM 400 CG LEU S 27 21.723 -1.706 -1.235 1.00 0.20 C ATOM 401 CD1 LEU S 27 21.409 -1.569 -2.715 1.00 0.47 C ATOM 402 CD2 LEU S 27 23.192 -2.036 -1.028 1.00 0.61 C ATOM 0 H LEU S 27 19.671 -1.929 0.624 1.00 0.14 H new ATOM 0 HA LEU S 27 22.146 -0.713 1.540 1.00 0.14 H new ATOM 0 HB2 LEU S 27 20.411 -0.046 -0.907 1.00 0.15 H new ATOM 0 HB3 LEU S 27 22.110 0.334 -0.713 1.00 0.15 H new ATOM 0 HG LEU S 27 21.132 -2.525 -0.826 1.00 0.20 H new ATOM 0 HD11 LEU S 27 21.677 -2.491 -3.231 1.00 0.47 H new ATOM 0 HD12 LEU S 27 20.344 -1.377 -2.845 1.00 0.47 H new ATOM 0 HD13 LEU S 27 21.980 -0.740 -3.133 1.00 0.47 H new ATOM 0 HD21 LEU S 27 23.437 -2.956 -1.559 1.00 0.61 H new ATOM 0 HD22 LEU S 27 23.806 -1.221 -1.412 1.00 0.61 H new ATOM 0 HD23 LEU S 27 23.389 -2.168 0.036 1.00 0.61 H new ATOM 414 N LYS S 28 19.462 1.130 1.052 1.00 0.11 N ATOM 415 CA LYS S 28 18.792 2.426 1.264 1.00 0.11 C ATOM 416 C LYS S 28 18.034 2.625 2.582 1.00 0.12 C ATOM 417 O LYS S 28 17.566 3.735 2.837 1.00 0.14 O ATOM 418 CB LYS S 28 17.807 2.663 0.132 1.00 0.12 C ATOM 419 CG LYS S 28 18.433 2.706 -1.242 1.00 0.14 C ATOM 420 CD LYS S 28 18.369 1.346 -1.911 1.00 0.13 C ATOM 421 CE LYS S 28 19.008 1.366 -3.290 1.00 0.21 C ATOM 422 NZ LYS S 28 20.453 1.721 -3.228 1.00 1.31 N ATOM 0 H LYS S 28 18.906 0.486 0.489 1.00 0.11 H new ATOM 0 HA LYS S 28 19.617 3.137 1.299 1.00 0.11 H new ATOM 0 HB2 LYS S 28 17.055 1.875 0.150 1.00 0.12 H new ATOM 0 HB3 LYS S 28 17.287 3.604 0.310 1.00 0.12 H new ATOM 0 HG2 LYS S 28 17.917 3.443 -1.858 1.00 0.14 H new ATOM 0 HG3 LYS S 28 19.471 3.028 -1.163 1.00 0.14 H new ATOM 0 HD2 LYS S 28 18.875 0.609 -1.287 1.00 0.13 H new ATOM 0 HD3 LYS S 28 17.329 1.031 -1.997 1.00 0.13 H new ATOM 0 HE2 LYS S 28 18.894 0.388 -3.757 1.00 0.21 H new ATOM 0 HE3 LYS S 28 18.485 2.084 -3.922 1.00 0.21 H new ATOM 0 HZ1 LYS S 28 20.993 1.087 -3.851 1.00 1.31 H new ATOM 0 HZ2 LYS S 28 20.582 2.705 -3.539 1.00 1.31 H new ATOM 0 HZ3 LYS S 28 20.794 1.619 -2.251 1.00 1.31 H new ATOM 436 N ASP S 29 17.865 1.581 3.379 1.00 0.12 N ATOM 437 CA ASP S 29 17.037 1.641 4.598 1.00 0.14 C ATOM 438 C ASP S 29 17.050 2.984 5.350 1.00 0.17 C ATOM 439 O ASP S 29 16.129 3.246 6.124 1.00 0.19 O ATOM 440 CB ASP S 29 17.475 0.543 5.564 1.00 0.16 C ATOM 441 CG ASP S 29 18.854 0.794 6.141 1.00 1.17 C ATOM 442 OD1 ASP S 29 19.848 0.400 5.495 1.00 2.17 O ATOM 443 OD2 ASP S 29 18.941 1.383 7.238 1.00 1.10 O ATOM 0 H ASP S 29 18.290 0.669 3.210 1.00 0.12 H new ATOM 0 HA ASP S 29 16.014 1.507 4.246 1.00 0.14 H new ATOM 0 HB2 ASP S 29 16.752 0.469 6.377 1.00 0.16 H new ATOM 0 HB3 ASP S 29 17.471 -0.416 5.045 1.00 0.16 H new ATOM 448 N ASP S 30 18.052 3.836 5.154 1.00 0.18 N ATOM 449 CA ASP S 30 18.063 5.118 5.860 1.00 0.21 C ATOM 450 C ASP S 30 17.325 6.216 5.070 1.00 0.22 C ATOM 451 O ASP S 30 16.218 6.623 5.419 1.00 0.23 O ATOM 452 CB ASP S 30 19.503 5.556 6.131 1.00 0.23 C ATOM 453 CG ASP S 30 20.247 4.579 7.019 1.00 1.12 C ATOM 454 OD1 ASP S 30 20.231 4.769 8.254 1.00 1.04 O ATOM 455 OD2 ASP S 30 20.847 3.624 6.482 1.00 2.14 O ATOM 0 H ASP S 30 18.845 3.673 4.533 1.00 0.18 H new ATOM 0 HA ASP S 30 17.538 4.976 6.804 1.00 0.21 H new ATOM 0 HB2 ASP S 30 20.033 5.658 5.184 1.00 0.23 H new ATOM 0 HB3 ASP S 30 19.498 6.539 6.601 1.00 0.23 H new ATOM 460 N VAL S 31 17.975 6.675 4.002 1.00 0.21 N ATOM 461 CA VAL S 31 17.419 7.721 3.129 1.00 0.23 C ATOM 462 C VAL S 31 16.540 7.170 2.003 1.00 0.21 C ATOM 463 O VAL S 31 15.372 7.536 1.871 1.00 0.23 O ATOM 464 CB VAL S 31 18.545 8.565 2.500 1.00 0.24 C ATOM 465 CG1 VAL S 31 19.022 9.628 3.477 1.00 1.32 C ATOM 466 CG2 VAL S 31 19.705 7.676 2.065 1.00 1.26 C ATOM 0 H VAL S 31 18.894 6.339 3.715 1.00 0.21 H new ATOM 0 HA VAL S 31 16.792 8.335 3.775 1.00 0.23 H new ATOM 0 HB VAL S 31 18.148 9.063 1.616 1.00 0.24 H new ATOM 0 HG11 VAL S 31 19.817 10.215 3.017 1.00 1.32 H new ATOM 0 HG12 VAL S 31 18.191 10.284 3.736 1.00 1.32 H new ATOM 0 HG13 VAL S 31 19.401 9.149 4.380 1.00 1.32 H new ATOM 0 HG21 VAL S 31 20.489 8.291 1.624 1.00 1.26 H new ATOM 0 HG22 VAL S 31 20.103 7.147 2.931 1.00 1.26 H new ATOM 0 HG23 VAL S 31 19.353 6.953 1.329 1.00 1.26 H new ATOM 470 N GLY S 32 17.124 6.300 1.200 1.00 0.19 N ATOM 471 CA GLY S 32 16.409 5.709 0.079 1.00 0.18 C ATOM 472 C GLY S 32 15.125 5.022 0.509 1.00 0.17 C ATOM 473 O GLY S 32 14.278 4.697 -0.319 1.00 0.18 O ATOM 0 H GLY S 32 18.089 5.986 1.301 1.00 0.19 H new ATOM 0 HA2 GLY S 32 16.176 6.485 -0.650 1.00 0.18 H new ATOM 0 HA3 GLY S 32 17.055 4.987 -0.420 1.00 0.18 H new ATOM 477 N ASN S 33 15.003 4.793 1.811 1.00 0.18 N ATOM 478 CA ASN S 33 13.840 4.124 2.395 1.00 0.19 C ATOM 479 C ASN S 33 12.506 4.714 1.948 1.00 0.23 C ATOM 480 O ASN S 33 11.458 4.119 2.198 1.00 0.26 O ATOM 481 CB ASN S 33 13.937 4.156 3.919 1.00 0.23 C ATOM 482 CG ASN S 33 13.660 5.532 4.489 1.00 1.14 C ATOM 483 OD1 ASN S 33 13.928 6.549 3.849 1.00 2.05 O ATOM 484 ND2 ASN S 33 13.119 5.572 5.701 1.00 1.79 N ATOM 0 H ASN S 33 15.708 5.066 2.496 1.00 0.18 H new ATOM 0 HA ASN S 33 13.859 3.096 2.032 1.00 0.19 H new ATOM 0 HB2 ASN S 33 13.229 3.443 4.340 1.00 0.23 H new ATOM 0 HB3 ASN S 33 14.933 3.834 4.223 1.00 0.23 H new ATOM 0 HD21 ASN S 33 12.909 6.470 6.137 1.00 1.79 H new ATOM 0 HD22 ASN S 33 12.913 4.705 6.196 1.00 1.79 H new ATOM 491 N LYS S 34 12.522 5.868 1.295 1.00 0.25 N ATOM 492 CA LYS S 34 11.277 6.467 0.835 1.00 0.30 C ATOM 493 C LYS S 34 10.868 5.895 -0.512 1.00 0.28 C ATOM 494 O LYS S 34 9.687 5.833 -0.826 1.00 0.43 O ATOM 495 CB LYS S 34 11.372 7.988 0.749 1.00 0.35 C ATOM 496 CG LYS S 34 10.127 8.617 0.138 1.00 0.71 C ATOM 497 CD LYS S 34 8.886 8.374 0.989 1.00 0.43 C ATOM 498 CE LYS S 34 7.636 8.200 0.137 1.00 0.74 C ATOM 499 NZ LYS S 34 7.308 9.433 -0.631 1.00 1.04 N ATOM 0 H LYS S 34 13.365 6.399 1.075 1.00 0.25 H new ATOM 0 HA LYS S 34 10.514 6.221 1.573 1.00 0.30 H new ATOM 0 HB2 LYS S 34 11.528 8.396 1.748 1.00 0.35 H new ATOM 0 HB3 LYS S 34 12.243 8.261 0.153 1.00 0.35 H new ATOM 0 HG2 LYS S 34 10.283 9.690 0.022 1.00 0.71 H new ATOM 0 HG3 LYS S 34 9.967 8.209 -0.860 1.00 0.71 H new ATOM 0 HD2 LYS S 34 9.034 7.484 1.601 1.00 0.43 H new ATOM 0 HD3 LYS S 34 8.745 9.211 1.673 1.00 0.43 H new ATOM 0 HE2 LYS S 34 7.781 7.370 -0.555 1.00 0.74 H new ATOM 0 HE3 LYS S 34 6.794 7.937 0.778 1.00 0.74 H new ATOM 0 HZ1 LYS S 34 6.608 9.208 -1.366 1.00 1.04 H new ATOM 0 HZ2 LYS S 34 6.916 10.149 0.013 1.00 1.04 H new ATOM 0 HZ3 LYS S 34 8.171 9.804 -1.077 1.00 1.04 H new ATOM 513 N ALA S 35 11.850 5.491 -1.304 1.00 0.19 N ATOM 514 CA ALA S 35 11.587 4.922 -2.619 1.00 0.19 C ATOM 515 C ALA S 35 10.519 3.826 -2.558 1.00 0.16 C ATOM 516 O ALA S 35 9.678 3.724 -3.451 1.00 0.18 O ATOM 517 CB ALA S 35 12.877 4.390 -3.222 1.00 0.24 C ATOM 0 H ALA S 35 12.839 5.547 -1.059 1.00 0.19 H new ATOM 0 HA ALA S 35 11.198 5.714 -3.259 1.00 0.19 H new ATOM 0 HB1 ALA S 35 12.672 3.966 -4.205 1.00 0.24 H new ATOM 0 HB2 ALA S 35 13.595 5.204 -3.321 1.00 0.24 H new ATOM 0 HB3 ALA S 35 13.290 3.618 -2.573 1.00 0.24 H new ATOM 523 N ALA S 36 10.547 3.014 -1.501 1.00 0.12 N ATOM 524 CA ALA S 36 9.569 1.938 -1.335 1.00 0.13 C ATOM 525 C ALA S 36 8.266 2.505 -0.788 1.00 0.21 C ATOM 526 O ALA S 36 7.183 1.944 -0.979 1.00 0.59 O ATOM 527 CB ALA S 36 10.114 0.851 -0.412 1.00 0.20 C ATOM 0 H ALA S 36 11.233 3.080 -0.749 1.00 0.12 H new ATOM 0 HA ALA S 36 9.375 1.486 -2.308 1.00 0.13 H new ATOM 0 HB1 ALA S 36 9.371 0.061 -0.302 1.00 0.20 H new ATOM 0 HB2 ALA S 36 11.026 0.435 -0.839 1.00 0.20 H new ATOM 0 HB3 ALA S 36 10.334 1.280 0.565 1.00 0.20 H new ATOM 533 N GLU S 37 8.386 3.657 -0.146 1.00 0.32 N ATOM 534 CA GLU S 37 7.240 4.318 0.449 1.00 0.32 C ATOM 535 C GLU S 37 6.541 5.157 -0.606 1.00 0.23 C ATOM 536 O GLU S 37 5.365 5.496 -0.474 1.00 0.21 O ATOM 537 CB GLU S 37 7.670 5.178 1.635 1.00 0.42 C ATOM 538 CG GLU S 37 8.133 4.371 2.836 1.00 0.46 C ATOM 539 CD GLU S 37 7.045 3.471 3.389 1.00 1.23 C ATOM 540 OE1 GLU S 37 6.956 2.306 2.947 1.00 2.24 O ATOM 541 OE2 GLU S 37 6.283 3.931 4.265 1.00 1.13 O ATOM 0 H GLU S 37 9.269 4.153 -0.025 1.00 0.32 H new ATOM 0 HA GLU S 37 6.544 3.567 0.823 1.00 0.32 H new ATOM 0 HB2 GLU S 37 8.477 5.840 1.320 1.00 0.42 H new ATOM 0 HB3 GLU S 37 6.836 5.813 1.934 1.00 0.42 H new ATOM 0 HG2 GLU S 37 8.992 3.763 2.551 1.00 0.46 H new ATOM 0 HG3 GLU S 37 8.469 5.051 3.618 1.00 0.46 H new ATOM 548 N VAL S 38 7.285 5.495 -1.657 1.00 0.25 N ATOM 549 CA VAL S 38 6.739 6.265 -2.755 1.00 0.25 C ATOM 550 C VAL S 38 5.781 5.377 -3.528 1.00 0.21 C ATOM 551 O VAL S 38 4.662 5.772 -3.855 1.00 0.18 O ATOM 552 CB VAL S 38 7.833 6.780 -3.709 1.00 0.36 C ATOM 553 CG1 VAL S 38 7.211 7.412 -4.944 1.00 0.39 C ATOM 554 CG2 VAL S 38 8.734 7.772 -2.998 1.00 0.45 C ATOM 0 H VAL S 38 8.268 5.244 -1.765 1.00 0.25 H new ATOM 0 HA VAL S 38 6.231 7.137 -2.342 1.00 0.25 H new ATOM 0 HB VAL S 38 8.439 5.932 -4.027 1.00 0.36 H new ATOM 0 HG11 VAL S 38 8.000 7.770 -5.606 1.00 0.39 H new ATOM 0 HG12 VAL S 38 6.607 6.671 -5.467 1.00 0.39 H new ATOM 0 HG13 VAL S 38 6.580 8.249 -4.646 1.00 0.39 H new ATOM 0 HG21 VAL S 38 9.501 8.125 -3.687 1.00 0.45 H new ATOM 0 HG22 VAL S 38 8.141 8.618 -2.650 1.00 0.45 H new ATOM 0 HG23 VAL S 38 9.208 7.286 -2.145 1.00 0.45 H new ATOM 558 N ARG S 39 6.251 4.165 -3.820 1.00 0.25 N ATOM 559 CA ARG S 39 5.441 3.179 -4.513 1.00 0.30 C ATOM 560 C ARG S 39 4.220 2.888 -3.659 1.00 0.31 C ATOM 561 O ARG S 39 3.144 2.556 -4.158 1.00 0.37 O ATOM 562 CB ARG S 39 6.249 1.893 -4.733 1.00 0.41 C ATOM 563 CG ARG S 39 5.654 0.944 -5.766 1.00 0.53 C ATOM 564 CD ARG S 39 4.359 0.311 -5.278 1.00 0.36 C ATOM 565 NE ARG S 39 4.126 -0.998 -5.881 1.00 0.63 N ATOM 566 CZ ARG S 39 2.919 -1.538 -6.027 1.00 0.88 C ATOM 567 NH1 ARG S 39 1.842 -0.885 -5.613 1.00 1.02 N ATOM 568 NH2 ARG S 39 2.790 -2.733 -6.588 1.00 1.24 N ATOM 0 H ARG S 39 7.191 3.847 -3.585 1.00 0.25 H new ATOM 0 HA ARG S 39 5.136 3.560 -5.488 1.00 0.30 H new ATOM 0 HB2 ARG S 39 7.259 2.162 -5.044 1.00 0.41 H new ATOM 0 HB3 ARG S 39 6.337 1.367 -3.782 1.00 0.41 H new ATOM 0 HG2 ARG S 39 5.466 1.488 -6.692 1.00 0.53 H new ATOM 0 HG3 ARG S 39 6.376 0.161 -5.997 1.00 0.53 H new ATOM 0 HD2 ARG S 39 4.392 0.209 -4.193 1.00 0.36 H new ATOM 0 HD3 ARG S 39 3.523 0.971 -5.511 1.00 0.36 H new ATOM 0 HE ARG S 39 4.934 -1.528 -6.209 1.00 0.63 H new ATOM 0 HH11 ARG S 39 1.937 0.034 -5.181 1.00 1.02 H new ATOM 0 HH12 ARG S 39 0.918 -1.302 -5.726 1.00 1.02 H new ATOM 0 HH21 ARG S 39 3.616 -3.238 -6.908 1.00 1.24 H new ATOM 0 HH22 ARG S 39 1.864 -3.147 -6.700 1.00 1.24 H new ATOM 582 N ASP S 40 4.395 3.068 -2.357 1.00 0.31 N ATOM 583 CA ASP S 40 3.331 2.824 -1.405 1.00 0.37 C ATOM 584 C ASP S 40 2.312 3.960 -1.449 1.00 0.32 C ATOM 585 O ASP S 40 1.150 3.785 -1.081 1.00 0.39 O ATOM 586 CB ASP S 40 3.918 2.702 0.001 1.00 0.46 C ATOM 587 CG ASP S 40 2.857 2.467 1.056 1.00 0.57 C ATOM 588 OD1 ASP S 40 2.333 3.460 1.602 1.00 0.54 O ATOM 589 OD2 ASP S 40 2.548 1.289 1.336 1.00 0.71 O ATOM 0 H ASP S 40 5.270 3.384 -1.939 1.00 0.31 H new ATOM 0 HA ASP S 40 2.827 1.894 -1.666 1.00 0.37 H new ATOM 0 HB2 ASP S 40 4.634 1.881 0.022 1.00 0.46 H new ATOM 0 HB3 ASP S 40 4.469 3.611 0.241 1.00 0.46 H new ATOM 594 N ALA S 41 2.765 5.123 -1.910 1.00 0.24 N ATOM 595 CA ALA S 41 1.913 6.304 -2.008 1.00 0.24 C ATOM 596 C ALA S 41 0.957 6.208 -3.193 1.00 0.25 C ATOM 597 O ALA S 41 -0.260 6.291 -3.030 1.00 0.28 O ATOM 598 CB ALA S 41 2.771 7.553 -2.127 1.00 0.26 C ATOM 0 H ALA S 41 3.724 5.273 -2.223 1.00 0.24 H new ATOM 0 HA ALA S 41 1.312 6.362 -1.100 1.00 0.24 H new ATOM 0 HB1 ALA S 41 2.128 8.430 -2.200 1.00 0.26 H new ATOM 0 HB2 ALA S 41 3.408 7.642 -1.247 1.00 0.26 H new ATOM 0 HB3 ALA S 41 3.393 7.484 -3.020 1.00 0.26 H new ATOM 604 N VAL S 42 1.522 6.038 -4.387 1.00 0.25 N ATOM 605 CA VAL S 42 0.731 5.935 -5.611 1.00 0.29 C ATOM 606 C VAL S 42 -0.370 4.890 -5.482 1.00 0.29 C ATOM 607 O VAL S 42 -1.522 5.138 -5.841 1.00 0.29 O ATOM 608 CB VAL S 42 1.615 5.576 -6.817 1.00 0.34 C ATOM 609 CG1 VAL S 42 2.327 6.811 -7.343 1.00 0.36 C ATOM 610 CG2 VAL S 42 2.619 4.495 -6.444 1.00 0.35 C ATOM 0 H VAL S 42 2.529 5.968 -4.533 1.00 0.25 H new ATOM 0 HA VAL S 42 0.277 6.913 -5.770 1.00 0.29 H new ATOM 0 HB VAL S 42 0.974 5.187 -7.608 1.00 0.34 H new ATOM 0 HG11 VAL S 42 2.948 6.537 -8.196 1.00 0.36 H new ATOM 0 HG12 VAL S 42 1.590 7.552 -7.653 1.00 0.36 H new ATOM 0 HG13 VAL S 42 2.955 7.231 -6.557 1.00 0.36 H new ATOM 0 HG21 VAL S 42 3.235 4.255 -7.311 1.00 0.35 H new ATOM 0 HG22 VAL S 42 3.255 4.853 -5.635 1.00 0.35 H new ATOM 0 HG23 VAL S 42 2.087 3.601 -6.119 1.00 0.35 H new ATOM 614 N SER S 43 -0.006 3.722 -4.972 1.00 0.30 N ATOM 615 CA SER S 43 -0.960 2.637 -4.789 1.00 0.32 C ATOM 616 C SER S 43 -2.150 3.119 -3.964 1.00 0.28 C ATOM 617 O SER S 43 -3.299 3.032 -4.397 1.00 0.27 O ATOM 618 CB SER S 43 -0.286 1.450 -4.097 1.00 0.34 C ATOM 619 OG SER S 43 -1.200 0.386 -3.901 1.00 1.24 O ATOM 0 H SER S 43 0.945 3.501 -4.677 1.00 0.30 H new ATOM 0 HA SER S 43 -1.316 2.315 -5.768 1.00 0.32 H new ATOM 0 HB2 SER S 43 0.555 1.105 -4.698 1.00 0.34 H new ATOM 0 HB3 SER S 43 0.118 1.767 -3.136 1.00 0.34 H new ATOM 0 HG SER S 43 -1.615 0.470 -3.017 1.00 1.24 H new ATOM 625 N SER S 44 -1.853 3.616 -2.769 1.00 0.27 N ATOM 626 CA SER S 44 -2.874 4.139 -1.863 1.00 0.25 C ATOM 627 C SER S 44 -3.831 5.090 -2.584 1.00 0.22 C ATOM 628 O SER S 44 -5.035 5.078 -2.328 1.00 0.21 O ATOM 629 CB SER S 44 -2.215 4.860 -0.686 1.00 0.26 C ATOM 630 OG SER S 44 -3.189 5.404 0.190 1.00 1.31 O ATOM 0 H SER S 44 -0.903 3.669 -2.400 1.00 0.27 H new ATOM 0 HA SER S 44 -3.453 3.293 -1.493 1.00 0.25 H new ATOM 0 HB2 SER S 44 -1.578 4.164 -0.140 1.00 0.26 H new ATOM 0 HB3 SER S 44 -1.571 5.657 -1.058 1.00 0.26 H new ATOM 0 HG SER S 44 -2.742 5.858 0.935 1.00 1.31 H new ATOM 636 N THR S 45 -3.290 5.914 -3.480 1.00 0.22 N ATOM 637 CA THR S 45 -4.104 6.865 -4.232 1.00 0.22 C ATOM 638 C THR S 45 -5.205 6.143 -5.001 1.00 0.21 C ATOM 639 O THR S 45 -6.333 6.628 -5.105 1.00 0.19 O ATOM 640 CB THR S 45 -3.247 7.679 -5.221 1.00 0.26 C ATOM 641 OG1 THR S 45 -2.148 8.287 -4.532 1.00 0.74 O ATOM 642 CG2 THR S 45 -4.079 8.756 -5.903 1.00 0.81 C ATOM 0 H THR S 45 -2.295 5.942 -3.702 1.00 0.22 H new ATOM 0 HA THR S 45 -4.552 7.548 -3.510 1.00 0.22 H new ATOM 0 HB THR S 45 -2.868 6.997 -5.983 1.00 0.26 H new ATOM 0 HG1 THR S 45 -1.607 8.801 -5.168 1.00 0.74 H new ATOM 0 HG21 THR S 45 -3.451 9.316 -6.596 1.00 0.81 H new ATOM 0 HG22 THR S 45 -4.898 8.290 -6.451 1.00 0.81 H new ATOM 0 HG23 THR S 45 -4.484 9.433 -5.151 1.00 0.81 H new ATOM 650 N VAL S 46 -4.864 4.971 -5.525 1.00 0.24 N ATOM 651 CA VAL S 46 -5.810 4.158 -6.279 1.00 0.25 C ATOM 652 C VAL S 46 -6.766 3.448 -5.325 1.00 0.23 C ATOM 653 O VAL S 46 -7.975 3.669 -5.358 1.00 0.21 O ATOM 654 CB VAL S 46 -5.082 3.110 -7.144 1.00 0.30 C ATOM 655 CG1 VAL S 46 -6.080 2.206 -7.853 1.00 0.34 C ATOM 656 CG2 VAL S 46 -4.166 3.792 -8.149 1.00 0.32 C ATOM 0 H VAL S 46 -3.934 4.561 -5.440 1.00 0.24 H new ATOM 0 HA VAL S 46 -6.370 4.823 -6.937 1.00 0.25 H new ATOM 0 HB VAL S 46 -4.471 2.490 -6.488 1.00 0.30 H new ATOM 0 HG11 VAL S 46 -5.543 1.475 -8.457 1.00 0.34 H new ATOM 0 HG12 VAL S 46 -6.691 1.688 -7.114 1.00 0.34 H new ATOM 0 HG13 VAL S 46 -6.722 2.807 -8.497 1.00 0.34 H new ATOM 0 HG21 VAL S 46 -3.660 3.037 -8.751 1.00 0.32 H new ATOM 0 HG22 VAL S 46 -4.756 4.439 -8.799 1.00 0.32 H new ATOM 0 HG23 VAL S 46 -3.425 4.390 -7.619 1.00 0.32 H new ATOM 660 N GLU S 47 -6.196 2.583 -4.492 1.00 0.24 N ATOM 661 CA GLU S 47 -6.951 1.832 -3.490 1.00 0.25 C ATOM 662 C GLU S 47 -8.035 2.680 -2.820 1.00 0.19 C ATOM 663 O GLU S 47 -9.042 2.152 -2.343 1.00 0.18 O ATOM 664 CB GLU S 47 -6.003 1.284 -2.428 1.00 0.30 C ATOM 665 CG GLU S 47 -5.112 0.161 -2.924 1.00 0.41 C ATOM 666 CD GLU S 47 -4.127 -0.304 -1.870 1.00 1.37 C ATOM 667 OE1 GLU S 47 -4.514 -0.374 -0.685 1.00 2.44 O ATOM 668 OE2 GLU S 47 -2.971 -0.605 -2.231 1.00 1.32 O ATOM 0 H GLU S 47 -5.196 2.381 -4.491 1.00 0.24 H new ATOM 0 HA GLU S 47 -7.448 1.012 -4.009 1.00 0.25 H new ATOM 0 HB2 GLU S 47 -5.377 2.096 -2.059 1.00 0.30 H new ATOM 0 HB3 GLU S 47 -6.589 0.924 -1.582 1.00 0.30 H new ATOM 0 HG2 GLU S 47 -5.732 -0.680 -3.235 1.00 0.41 H new ATOM 0 HG3 GLU S 47 -4.565 0.497 -3.805 1.00 0.41 H new ATOM 675 N SER S 48 -7.867 3.994 -2.831 1.00 0.17 N ATOM 676 CA SER S 48 -8.836 4.863 -2.183 1.00 0.16 C ATOM 677 C SER S 48 -9.978 5.230 -3.123 1.00 0.17 C ATOM 678 O SER S 48 -11.134 4.929 -2.846 1.00 0.19 O ATOM 679 CB SER S 48 -8.164 6.137 -1.667 1.00 0.20 C ATOM 680 OG SER S 48 -9.003 6.827 -0.759 1.00 1.00 O ATOM 0 H SER S 48 -7.083 4.475 -3.273 1.00 0.17 H new ATOM 0 HA SER S 48 -9.250 4.310 -1.340 1.00 0.16 H new ATOM 0 HB2 SER S 48 -7.224 5.883 -1.176 1.00 0.20 H new ATOM 0 HB3 SER S 48 -7.919 6.788 -2.506 1.00 0.20 H new ATOM 0 HG SER S 48 -8.548 7.636 -0.444 1.00 1.00 H new ATOM 686 N ILE S 49 -9.653 5.876 -4.239 1.00 0.18 N ATOM 687 CA ILE S 49 -10.675 6.275 -5.201 1.00 0.23 C ATOM 688 C ILE S 49 -11.469 5.081 -5.689 1.00 0.21 C ATOM 689 O ILE S 49 -12.568 5.227 -6.221 1.00 0.25 O ATOM 690 CB ILE S 49 -10.088 7.004 -6.422 1.00 0.30 C ATOM 691 CG1 ILE S 49 -8.800 6.324 -6.899 1.00 0.29 C ATOM 692 CG2 ILE S 49 -9.854 8.466 -6.091 1.00 0.34 C ATOM 693 CD1 ILE S 49 -9.040 5.069 -7.717 1.00 0.32 C ATOM 0 H ILE S 49 -8.700 6.132 -4.498 1.00 0.18 H new ATOM 0 HA ILE S 49 -11.329 6.964 -4.666 1.00 0.23 H new ATOM 0 HB ILE S 49 -10.805 6.950 -7.241 1.00 0.30 H new ATOM 0 HG12 ILE S 49 -8.226 7.032 -7.496 1.00 0.29 H new ATOM 0 HG13 ILE S 49 -8.191 6.071 -6.032 1.00 0.29 H new ATOM 0 HG21 ILE S 49 -9.438 8.974 -6.961 1.00 0.34 H new ATOM 0 HG22 ILE S 49 -10.800 8.933 -5.816 1.00 0.34 H new ATOM 0 HG23 ILE S 49 -9.155 8.543 -5.258 1.00 0.34 H new ATOM 0 HD11 ILE S 49 -8.083 4.643 -8.019 1.00 0.32 H new ATOM 0 HD12 ILE S 49 -9.587 4.342 -7.116 1.00 0.32 H new ATOM 0 HD13 ILE S 49 -9.622 5.319 -8.604 1.00 0.32 H new ATOM 700 N LYS S 50 -10.907 3.896 -5.534 1.00 0.19 N ATOM 701 CA LYS S 50 -11.589 2.707 -5.985 1.00 0.22 C ATOM 702 C LYS S 50 -12.679 2.274 -5.005 1.00 0.20 C ATOM 703 O LYS S 50 -13.846 2.222 -5.382 1.00 0.21 O ATOM 704 CB LYS S 50 -10.594 1.576 -6.250 1.00 0.28 C ATOM 705 CG LYS S 50 -9.796 1.146 -5.038 1.00 0.33 C ATOM 706 CD LYS S 50 -9.347 -0.293 -5.161 1.00 0.36 C ATOM 707 CE LYS S 50 -8.111 -0.430 -6.042 1.00 1.13 C ATOM 708 NZ LYS S 50 -8.413 -0.173 -7.477 1.00 1.59 N ATOM 0 H LYS S 50 -9.995 3.737 -5.106 1.00 0.19 H new ATOM 0 HA LYS S 50 -12.083 2.947 -6.926 1.00 0.22 H new ATOM 0 HB2 LYS S 50 -11.138 0.714 -6.636 1.00 0.28 H new ATOM 0 HB3 LYS S 50 -9.903 1.893 -7.031 1.00 0.28 H new ATOM 0 HG2 LYS S 50 -8.926 1.793 -4.924 1.00 0.33 H new ATOM 0 HG3 LYS S 50 -10.402 1.265 -4.140 1.00 0.33 H new ATOM 0 HD2 LYS S 50 -9.132 -0.692 -4.170 1.00 0.36 H new ATOM 0 HD3 LYS S 50 -10.157 -0.892 -5.577 1.00 0.36 H new ATOM 0 HE2 LYS S 50 -7.346 0.268 -5.703 1.00 1.13 H new ATOM 0 HE3 LYS S 50 -7.698 -1.433 -5.933 1.00 1.13 H new ATOM 0 HZ1 LYS S 50 -7.757 -0.718 -8.073 1.00 1.59 H new ATOM 0 HZ2 LYS S 50 -9.390 -0.462 -7.683 1.00 1.59 H new ATOM 0 HZ3 LYS S 50 -8.302 0.841 -7.679 1.00 1.59 H new ATOM 722 N ASP S 51 -12.319 1.960 -3.755 1.00 0.19 N ATOM 723 CA ASP S 51 -13.319 1.526 -2.781 1.00 0.24 C ATOM 724 C ASP S 51 -13.984 2.692 -2.047 1.00 0.24 C ATOM 725 O ASP S 51 -15.178 2.642 -1.759 1.00 0.29 O ATOM 726 CB ASP S 51 -12.704 0.548 -1.778 1.00 0.31 C ATOM 727 CG ASP S 51 -13.758 -0.277 -1.062 1.00 0.76 C ATOM 728 OD1 ASP S 51 -14.281 0.195 -0.032 1.00 1.03 O ATOM 729 OD2 ASP S 51 -14.059 -1.393 -1.535 1.00 1.06 O ATOM 0 H ASP S 51 -11.363 1.998 -3.402 1.00 0.19 H new ATOM 0 HA ASP S 51 -14.103 1.021 -3.345 1.00 0.24 H new ATOM 0 HB2 ASP S 51 -12.015 -0.118 -2.298 1.00 0.31 H new ATOM 0 HB3 ASP S 51 -12.119 1.103 -1.044 1.00 0.31 H new ATOM 734 N LYS S 52 -13.220 3.733 -1.739 1.00 0.23 N ATOM 735 CA LYS S 52 -13.777 4.886 -1.032 1.00 0.31 C ATOM 736 C LYS S 52 -14.726 5.651 -1.935 1.00 0.29 C ATOM 737 O LYS S 52 -15.847 5.979 -1.545 1.00 0.31 O ATOM 738 CB LYS S 52 -12.672 5.821 -0.551 1.00 0.41 C ATOM 739 CG LYS S 52 -13.044 6.596 0.705 1.00 0.43 C ATOM 740 CD LYS S 52 -12.019 7.674 1.028 1.00 1.03 C ATOM 741 CE LYS S 52 -12.039 8.795 0.001 1.00 1.73 C ATOM 742 NZ LYS S 52 -11.048 9.859 0.322 1.00 2.23 N ATOM 0 H LYS S 52 -12.227 3.806 -1.962 1.00 0.23 H new ATOM 0 HA LYS S 52 -14.322 4.512 -0.165 1.00 0.31 H new ATOM 0 HB2 LYS S 52 -11.771 5.238 -0.357 1.00 0.41 H new ATOM 0 HB3 LYS S 52 -12.430 6.526 -1.346 1.00 0.41 H new ATOM 0 HG2 LYS S 52 -14.024 7.054 0.572 1.00 0.43 H new ATOM 0 HG3 LYS S 52 -13.125 5.908 1.546 1.00 0.43 H new ATOM 0 HD2 LYS S 52 -12.221 8.084 2.018 1.00 1.03 H new ATOM 0 HD3 LYS S 52 -11.024 7.231 1.064 1.00 1.03 H new ATOM 0 HE2 LYS S 52 -11.826 8.386 -0.987 1.00 1.73 H new ATOM 0 HE3 LYS S 52 -13.038 9.230 -0.043 1.00 1.73 H new ATOM 0 HZ1 LYS S 52 -11.093 10.605 -0.402 1.00 2.23 H new ATOM 0 HZ2 LYS S 52 -11.266 10.267 1.254 1.00 2.23 H new ATOM 0 HZ3 LYS S 52 -10.092 9.450 0.338 1.00 2.23 H new ATOM 756 N LEU S 53 -14.270 5.932 -3.149 1.00 0.27 N ATOM 757 CA LEU S 53 -15.073 6.654 -4.120 1.00 0.30 C ATOM 758 C LEU S 53 -16.053 5.711 -4.792 1.00 0.28 C ATOM 759 O LEU S 53 -16.906 6.129 -5.574 1.00 0.33 O ATOM 760 CB LEU S 53 -14.164 7.304 -5.166 1.00 0.34 C ATOM 761 CG LEU S 53 -14.028 8.815 -5.041 1.00 0.53 C ATOM 762 CD1 LEU S 53 -15.395 9.468 -5.156 1.00 0.66 C ATOM 763 CD2 LEU S 53 -13.361 9.171 -3.722 1.00 0.63 C ATOM 0 H LEU S 53 -13.343 5.668 -3.483 1.00 0.27 H new ATOM 0 HA LEU S 53 -15.635 7.434 -3.606 1.00 0.30 H new ATOM 0 HB2 LEU S 53 -13.173 6.857 -5.094 1.00 0.34 H new ATOM 0 HB3 LEU S 53 -14.549 7.069 -6.158 1.00 0.34 H new ATOM 0 HG LEU S 53 -13.401 9.190 -5.850 1.00 0.53 H new ATOM 0 HD11 LEU S 53 -15.291 10.549 -5.066 1.00 0.66 H new ATOM 0 HD12 LEU S 53 -15.834 9.225 -6.124 1.00 0.66 H new ATOM 0 HD13 LEU S 53 -16.043 9.098 -4.361 1.00 0.66 H new ATOM 0 HD21 LEU S 53 -13.268 10.254 -3.642 1.00 0.63 H new ATOM 0 HD22 LEU S 53 -13.965 8.797 -2.896 1.00 0.63 H new ATOM 0 HD23 LEU S 53 -12.370 8.718 -3.681 1.00 0.63 H new ATOM 775 N SER S 54 -15.905 4.432 -4.477 1.00 0.24 N ATOM 776 CA SER S 54 -16.761 3.394 -5.034 1.00 0.27 C ATOM 777 C SER S 54 -18.230 3.805 -5.000 1.00 0.32 C ATOM 778 O SER S 54 -18.934 3.719 -6.007 1.00 0.41 O ATOM 779 CB SER S 54 -16.589 2.083 -4.269 1.00 0.28 C ATOM 780 OG SER S 54 -17.426 1.070 -4.800 1.00 0.86 O ATOM 0 H SER S 54 -15.194 4.086 -3.833 1.00 0.24 H new ATOM 0 HA SER S 54 -16.460 3.252 -6.072 1.00 0.27 H new ATOM 0 HB2 SER S 54 -15.548 1.763 -4.319 1.00 0.28 H new ATOM 0 HB3 SER S 54 -16.824 2.239 -3.216 1.00 0.28 H new ATOM 0 HG SER S 54 -17.297 0.240 -4.295 1.00 0.86 H new ATOM 786 N GLY S 55 -18.682 4.253 -3.834 1.00 0.30 N ATOM 787 CA GLY S 55 -20.065 4.666 -3.678 1.00 0.35 C ATOM 788 C GLY S 55 -20.756 3.937 -2.544 1.00 0.43 C ATOM 789 O GLY S 55 -21.798 4.376 -2.055 1.00 0.52 O ATOM 0 H GLY S 55 -18.114 4.338 -2.991 1.00 0.30 H new ATOM 0 HA2 GLY S 55 -20.103 5.740 -3.494 1.00 0.35 H new ATOM 0 HA3 GLY S 55 -20.604 4.483 -4.607 1.00 0.35 H new