USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=14 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+ 176:sc= 0 (180deg=0) USER MOD Set 1.2: S 21 HIS :FLIP no HD1:sc= -3.27! X(o=-4.6,f=-4.3!) USER MOD Set 1.3: S 25 GLN : amide:sc= -0.163 X(o=-4.3,f=-4.6!) USER MOD Set 1.4: S 33 ASN : amide:sc= -0.88 K(o=-4.3,f=-7.2!) USER MOD Single : S 3 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : S 5 THR OG1 : rot -11:sc= 0.288 USER MOD Single : S 8 GLN :FLIP amide:sc= -0.0191 F(o=-0.97,f=-0.019) 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 :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : S 19 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : S 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 28 LYS NZ :NH3+ -155:sc= -0.278 (180deg=-1.67) USER MOD Single : S 34 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0729) USER MOD Single : S 43 SER OG : rot 82:sc= 0.282 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 98:sc= 1.28 USER MOD Single : S 50 LYS NZ :NH3+ -163:sc= -1.31 (180deg=-1.82) USER MOD Single : S 52 LYS NZ :NH3+ -159:sc= -0.0744 (180deg=-0.492) USER MOD Single : S 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N GLN S 3 -12.565 -2.583 0.710 1.00 0.47 N ATOM 33 CA GLN S 3 -12.192 -3.937 0.325 1.00 0.32 C ATOM 34 C GLN S 3 -10.786 -3.978 -0.248 1.00 0.20 C ATOM 35 O GLN S 3 -10.181 -5.054 -0.373 1.00 0.16 O ATOM 36 CB GLN S 3 -13.185 -4.487 -0.703 1.00 0.41 C ATOM 37 CG GLN S 3 -12.961 -5.950 -1.049 1.00 1.00 C ATOM 38 CD GLN S 3 -13.903 -6.443 -2.130 1.00 1.06 C ATOM 39 OE1 GLN S 3 -15.032 -5.965 -2.253 1.00 1.31 O ATOM 40 NE2 GLN S 3 -13.444 -7.405 -2.922 1.00 1.80 N ATOM 0 HA GLN S 3 -12.216 -4.558 1.221 1.00 0.32 H new ATOM 0 HB2 GLN S 3 -14.197 -4.365 -0.318 1.00 0.41 H new ATOM 0 HB3 GLN S 3 -13.117 -3.893 -1.614 1.00 0.41 H new ATOM 0 HG2 GLN S 3 -11.931 -6.088 -1.378 1.00 1.00 H new ATOM 0 HG3 GLN S 3 -13.093 -6.556 -0.153 1.00 1.00 H new ATOM 0 HE21 GLN S 3 -12.502 -7.772 -2.785 1.00 1.80 H new ATOM 0 HE22 GLN S 3 -14.033 -7.776 -3.667 1.00 1.80 H new ATOM 49 N GLU S 4 -10.242 -2.818 -0.591 1.00 0.22 N ATOM 50 CA GLU S 4 -8.932 -2.815 -1.195 1.00 0.23 C ATOM 51 C GLU S 4 -7.848 -3.068 -0.176 1.00 0.21 C ATOM 52 O GLU S 4 -6.726 -3.384 -0.546 1.00 0.27 O ATOM 53 CB GLU S 4 -8.654 -1.532 -1.996 1.00 0.28 C ATOM 54 CG GLU S 4 -8.361 -0.293 -1.164 1.00 0.28 C ATOM 55 CD GLU S 4 -7.136 -0.429 -0.275 1.00 0.92 C ATOM 56 OE1 GLU S 4 -7.285 -0.348 0.962 1.00 1.37 O ATOM 57 OE2 GLU S 4 -6.030 -0.628 -0.813 1.00 1.34 O ATOM 0 H GLU S 4 -10.674 -1.903 -0.465 1.00 0.22 H new ATOM 0 HA GLU S 4 -8.921 -3.640 -1.907 1.00 0.23 H new ATOM 0 HB2 GLU S 4 -7.807 -1.713 -2.657 1.00 0.28 H new ATOM 0 HB3 GLU S 4 -9.516 -1.327 -2.631 1.00 0.28 H new ATOM 0 HG2 GLU S 4 -8.222 0.557 -1.832 1.00 0.28 H new ATOM 0 HG3 GLU S 4 -9.228 -0.071 -0.541 1.00 0.28 H new ATOM 64 N THR S 5 -8.152 -2.930 1.104 1.00 0.17 N ATOM 65 CA THR S 5 -7.134 -3.188 2.096 1.00 0.20 C ATOM 66 C THR S 5 -6.700 -4.632 1.977 1.00 0.20 C ATOM 67 O THR S 5 -5.553 -4.926 1.649 1.00 0.22 O ATOM 68 CB THR S 5 -7.640 -2.932 3.526 1.00 0.21 C ATOM 69 OG1 THR S 5 -8.139 -1.597 3.636 1.00 0.99 O ATOM 70 CG2 THR S 5 -6.524 -3.150 4.538 1.00 1.04 C ATOM 0 H THR S 5 -9.063 -2.651 1.467 1.00 0.17 H new ATOM 0 HA THR S 5 -6.302 -2.508 1.913 1.00 0.20 H new ATOM 0 HB THR S 5 -8.444 -3.636 3.738 1.00 0.21 H new ATOM 0 HG1 THR S 5 -7.890 -1.088 2.837 1.00 0.99 H new ATOM 0 HG21 THR S 5 -6.903 -2.964 5.543 1.00 1.04 H new ATOM 0 HG22 THR S 5 -6.166 -4.177 4.470 1.00 1.04 H new ATOM 0 HG23 THR S 5 -5.703 -2.465 4.327 1.00 1.04 H new ATOM 78 N ARG S 6 -7.634 -5.537 2.234 1.00 0.19 N ATOM 79 CA ARG S 6 -7.342 -6.949 2.127 1.00 0.20 C ATOM 80 C ARG S 6 -6.604 -7.283 0.838 1.00 0.17 C ATOM 81 O ARG S 6 -5.432 -7.658 0.885 1.00 0.17 O ATOM 82 CB ARG S 6 -8.628 -7.779 2.247 1.00 0.27 C ATOM 83 CG ARG S 6 -9.802 -7.217 1.463 1.00 0.82 C ATOM 84 CD ARG S 6 -11.105 -7.921 1.815 1.00 0.61 C ATOM 85 NE ARG S 6 -11.013 -9.367 1.631 1.00 0.94 N ATOM 86 CZ ARG S 6 -12.048 -10.138 1.310 1.00 1.24 C ATOM 87 NH1 ARG S 6 -13.252 -9.604 1.145 1.00 1.00 N ATOM 88 NH2 ARG S 6 -11.880 -11.443 1.153 1.00 1.95 N ATOM 0 H ARG S 6 -8.589 -5.316 2.515 1.00 0.19 H new ATOM 0 HA ARG S 6 -6.681 -7.207 2.954 1.00 0.20 H new ATOM 0 HB2 ARG S 6 -8.427 -8.793 1.903 1.00 0.27 H new ATOM 0 HB3 ARG S 6 -8.907 -7.849 3.299 1.00 0.27 H new ATOM 0 HG2 ARG S 6 -9.898 -6.151 1.667 1.00 0.82 H new ATOM 0 HG3 ARG S 6 -9.609 -7.321 0.395 1.00 0.82 H new ATOM 0 HD2 ARG S 6 -11.366 -7.703 2.851 1.00 0.61 H new ATOM 0 HD3 ARG S 6 -11.909 -7.527 1.194 1.00 0.61 H new ATOM 0 HE ARG S 6 -10.103 -9.811 1.756 1.00 0.94 H new ATOM 0 HH11 ARG S 6 -13.385 -8.600 1.264 1.00 1.00 H new ATOM 0 HH12 ARG S 6 -14.044 -10.198 0.899 1.00 1.00 H new ATOM 0 HH21 ARG S 6 -10.956 -11.857 1.278 1.00 1.95 H new ATOM 0 HH22 ARG S 6 -12.674 -12.034 0.907 1.00 1.95 H new ATOM 102 N ASP S 7 -7.240 -7.095 -0.319 1.00 0.17 N ATOM 103 CA ASP S 7 -6.608 -7.448 -1.595 1.00 0.18 C ATOM 104 C ASP S 7 -5.425 -6.567 -1.995 1.00 0.16 C ATOM 105 O ASP S 7 -4.353 -7.078 -2.316 1.00 0.16 O ATOM 106 CB ASP S 7 -7.655 -7.396 -2.699 1.00 0.24 C ATOM 107 CG ASP S 7 -7.761 -8.702 -3.460 1.00 0.73 C ATOM 108 OD1 ASP S 7 -7.060 -8.853 -4.482 1.00 1.06 O ATOM 109 OD2 ASP S 7 -8.544 -9.577 -3.033 1.00 1.30 O ATOM 0 H ASP S 7 -8.179 -6.706 -0.402 1.00 0.17 H new ATOM 0 HA ASP S 7 -6.202 -8.450 -1.457 1.00 0.18 H new ATOM 0 HB2 ASP S 7 -8.625 -7.153 -2.265 1.00 0.24 H new ATOM 0 HB3 ASP S 7 -7.406 -6.594 -3.394 1.00 0.24 H new ATOM 114 N GLN S 8 -5.610 -5.255 -1.977 1.00 0.17 N ATOM 115 CA GLN S 8 -4.553 -4.345 -2.410 1.00 0.18 C ATOM 116 C GLN S 8 -3.523 -4.084 -1.317 1.00 0.17 C ATOM 117 O GLN S 8 -2.350 -4.395 -1.489 1.00 0.17 O ATOM 118 CB GLN S 8 -5.146 -3.024 -2.902 1.00 0.19 C ATOM 119 CG GLN S 8 -6.248 -3.201 -3.935 1.00 0.31 C ATOM 120 CD GLN S 8 -5.763 -3.875 -5.204 1.00 0.49 C ATOM 121 OE1 GLN S 8 -4.503 -3.646 -5.555 1.00 1.34 O flip ATOM 122 NE2 GLN S 8 -6.515 -4.591 -5.865 1.00 1.25 N flip ATOM 0 H GLN S 8 -6.470 -4.798 -1.672 1.00 0.17 H new ATOM 0 HA GLN S 8 -4.034 -4.835 -3.234 1.00 0.18 H new ATOM 0 HB2 GLN S 8 -5.543 -2.473 -2.049 1.00 0.19 H new ATOM 0 HB3 GLN S 8 -4.350 -2.415 -3.332 1.00 0.19 H new ATOM 0 HG2 GLN S 8 -7.055 -3.792 -3.501 1.00 0.31 H new ATOM 0 HG3 GLN S 8 -6.666 -2.226 -4.184 1.00 0.31 H new ATOM 0 HE21 GLN S 8 -7.476 -4.740 -5.559 1.00 1.25 H new ATOM 0 HE22 GLN S 8 -6.177 -5.035 -6.719 1.00 1.25 H new ATOM 131 N MET S 9 -3.951 -3.510 -0.199 1.00 0.18 N ATOM 132 CA MET S 9 -3.021 -3.207 0.884 1.00 0.20 C ATOM 133 C MET S 9 -2.099 -4.390 1.179 1.00 0.19 C ATOM 134 O MET S 9 -0.886 -4.218 1.253 1.00 0.20 O ATOM 135 CB MET S 9 -3.756 -2.787 2.157 1.00 0.24 C ATOM 136 CG MET S 9 -2.835 -2.177 3.201 1.00 0.27 C ATOM 137 SD MET S 9 -2.018 -0.682 2.610 1.00 1.34 S ATOM 138 CE MET S 9 -0.672 -0.542 3.784 1.00 0.80 C ATOM 0 H MET S 9 -4.920 -3.248 -0.019 1.00 0.18 H new ATOM 0 HA MET S 9 -2.410 -2.369 0.548 1.00 0.20 H new ATOM 0 HB2 MET S 9 -4.533 -2.067 1.900 1.00 0.24 H new ATOM 0 HB3 MET S 9 -4.256 -3.656 2.585 1.00 0.24 H new ATOM 0 HG2 MET S 9 -3.411 -1.943 4.097 1.00 0.27 H new ATOM 0 HG3 MET S 9 -2.081 -2.910 3.489 1.00 0.27 H new ATOM 0 HE1 MET S 9 -0.074 0.339 3.549 1.00 0.80 H new ATOM 0 HE2 MET S 9 -1.077 -0.447 4.792 1.00 0.80 H new ATOM 0 HE3 MET S 9 -0.045 -1.432 3.727 1.00 0.80 H new ATOM 148 N LYS S 10 -2.658 -5.589 1.343 1.00 0.19 N ATOM 149 CA LYS S 10 -1.834 -6.759 1.639 1.00 0.21 C ATOM 150 C LYS S 10 -0.907 -7.125 0.479 1.00 0.19 C ATOM 151 O LYS S 10 0.267 -7.419 0.693 1.00 0.21 O ATOM 152 CB LYS S 10 -2.713 -7.959 1.990 1.00 0.25 C ATOM 153 CG LYS S 10 -3.557 -7.756 3.240 1.00 1.11 C ATOM 154 CD LYS S 10 -2.694 -7.564 4.480 1.00 1.64 C ATOM 155 CE LYS S 10 -1.899 -8.818 4.810 1.00 2.24 C ATOM 156 NZ LYS S 10 -1.045 -8.632 6.016 1.00 3.19 N ATOM 0 H LYS S 10 -3.659 -5.774 1.277 1.00 0.19 H new ATOM 0 HA LYS S 10 -1.211 -6.497 2.494 1.00 0.21 H new ATOM 0 HB2 LYS S 10 -3.372 -8.174 1.149 1.00 0.25 H new ATOM 0 HB3 LYS S 10 -2.078 -8.834 2.129 1.00 0.25 H new ATOM 0 HG2 LYS S 10 -4.201 -6.886 3.107 1.00 1.11 H new ATOM 0 HG3 LYS S 10 -4.210 -8.617 3.381 1.00 1.11 H new ATOM 0 HD2 LYS S 10 -2.010 -6.730 4.322 1.00 1.64 H new ATOM 0 HD3 LYS S 10 -3.327 -7.301 5.327 1.00 1.64 H new ATOM 0 HE2 LYS S 10 -2.584 -9.649 4.975 1.00 2.24 H new ATOM 0 HE3 LYS S 10 -1.272 -9.085 3.959 1.00 2.24 H new ATOM 0 HZ1 LYS S 10 -0.519 -9.509 6.208 1.00 3.19 H new ATOM 0 HZ2 LYS S 10 -0.374 -7.855 5.850 1.00 3.19 H new ATOM 0 HZ3 LYS S 10 -1.645 -8.402 6.834 1.00 3.19 H new ATOM 170 N ASN S 11 -1.434 -7.108 -0.743 1.00 0.16 N ATOM 171 CA ASN S 11 -0.642 -7.476 -1.916 1.00 0.17 C ATOM 172 C ASN S 11 0.199 -6.316 -2.446 1.00 0.15 C ATOM 173 O ASN S 11 1.425 -6.408 -2.480 1.00 0.15 O ATOM 174 CB ASN S 11 -1.561 -8.004 -3.020 1.00 0.20 C ATOM 175 CG ASN S 11 -0.794 -8.468 -4.245 1.00 0.31 C ATOM 176 OD1 ASN S 11 0.426 -8.952 -4.035 1.00 0.99 O flip ATOM 177 ND2 ASN S 11 -1.293 -8.394 -5.368 1.00 1.27 N flip ATOM 0 H ASN S 11 -2.398 -6.846 -0.947 1.00 0.16 H new ATOM 0 HA ASN S 11 0.052 -8.257 -1.604 1.00 0.17 H new ATOM 0 HB2 ASN S 11 -2.152 -8.833 -2.630 1.00 0.20 H new ATOM 0 HB3 ASN S 11 -2.262 -7.221 -3.310 1.00 0.20 H new ATOM 0 HD21 ASN S 11 -2.233 -8.016 -5.484 1.00 1.27 H new ATOM 0 HD22 ASN S 11 -0.766 -8.711 -6.182 1.00 1.27 H new ATOM 184 N ALA S 12 -0.454 -5.240 -2.876 1.00 0.16 N ATOM 185 CA ALA S 12 0.256 -4.077 -3.402 1.00 0.17 C ATOM 186 C ALA S 12 1.438 -3.723 -2.516 1.00 0.15 C ATOM 187 O ALA S 12 2.569 -3.610 -2.991 1.00 0.16 O ATOM 188 CB ALA S 12 -0.687 -2.891 -3.534 1.00 0.20 C ATOM 0 H ALA S 12 -1.470 -5.149 -2.871 1.00 0.16 H new ATOM 0 HA ALA S 12 0.635 -4.327 -4.393 1.00 0.17 H new ATOM 0 HB1 ALA S 12 -0.141 -2.034 -3.927 1.00 0.20 H new ATOM 0 HB2 ALA S 12 -1.500 -3.146 -4.214 1.00 0.20 H new ATOM 0 HB3 ALA S 12 -1.097 -2.642 -2.555 1.00 0.20 H new ATOM 194 N ALA S 13 1.172 -3.544 -1.228 1.00 0.15 N ATOM 195 CA ALA S 13 2.236 -3.235 -0.284 1.00 0.15 C ATOM 196 C ALA S 13 3.313 -4.305 -0.378 1.00 0.13 C ATOM 197 O ALA S 13 4.490 -3.998 -0.555 1.00 0.12 O ATOM 198 CB ALA S 13 1.701 -3.135 1.135 1.00 0.18 C ATOM 0 H ALA S 13 0.240 -3.607 -0.818 1.00 0.15 H new ATOM 0 HA ALA S 13 2.664 -2.265 -0.539 1.00 0.15 H new ATOM 0 HB1 ALA S 13 2.519 -2.903 1.817 1.00 0.18 H new ATOM 0 HB2 ALA S 13 0.951 -2.345 1.186 1.00 0.18 H new ATOM 0 HB3 ALA S 13 1.248 -4.084 1.421 1.00 0.18 H new ATOM 204 N ALA S 14 2.895 -5.560 -0.220 1.00 0.14 N ATOM 205 CA ALA S 14 3.799 -6.701 -0.321 1.00 0.15 C ATOM 206 C ALA S 14 4.797 -6.556 -1.470 1.00 0.13 C ATOM 207 O ALA S 14 6.006 -6.643 -1.255 1.00 0.14 O ATOM 208 CB ALA S 14 3.009 -7.991 -0.479 1.00 0.17 C ATOM 0 H ALA S 14 1.927 -5.812 -0.020 1.00 0.14 H new ATOM 0 HA ALA S 14 4.372 -6.735 0.606 1.00 0.15 H new ATOM 0 HB1 ALA S 14 3.698 -8.833 -0.553 1.00 0.17 H new ATOM 0 HB2 ALA S 14 2.360 -8.128 0.386 1.00 0.17 H new ATOM 0 HB3 ALA S 14 2.403 -7.938 -1.383 1.00 0.17 H new ATOM 214 N GLU S 15 4.300 -6.336 -2.690 1.00 0.14 N ATOM 215 CA GLU S 15 5.150 -6.200 -3.872 1.00 0.14 C ATOM 216 C GLU S 15 5.989 -4.924 -3.864 1.00 0.12 C ATOM 217 O GLU S 15 6.993 -4.838 -4.572 1.00 0.13 O ATOM 218 CB GLU S 15 4.286 -6.234 -5.129 1.00 0.18 C ATOM 219 CG GLU S 15 3.690 -7.600 -5.407 1.00 0.31 C ATOM 220 CD GLU S 15 4.719 -8.604 -5.889 1.00 0.87 C ATOM 221 OE1 GLU S 15 5.292 -9.320 -5.042 1.00 1.13 O ATOM 222 OE2 GLU S 15 4.954 -8.672 -7.114 1.00 1.28 O ATOM 0 H GLU S 15 3.303 -6.248 -2.884 1.00 0.14 H new ATOM 0 HA GLU S 15 5.846 -7.038 -3.860 1.00 0.14 H new ATOM 0 HB2 GLU S 15 3.480 -5.507 -5.028 1.00 0.18 H new ATOM 0 HB3 GLU S 15 4.888 -5.926 -5.984 1.00 0.18 H new ATOM 0 HG2 GLU S 15 3.219 -7.977 -4.499 1.00 0.31 H new ATOM 0 HG3 GLU S 15 2.905 -7.503 -6.157 1.00 0.31 H new ATOM 229 N ALA S 16 5.595 -3.940 -3.063 1.00 0.11 N ATOM 230 CA ALA S 16 6.321 -2.674 -3.032 1.00 0.12 C ATOM 231 C ALA S 16 7.466 -2.789 -2.050 1.00 0.10 C ATOM 232 O ALA S 16 8.517 -2.167 -2.205 1.00 0.11 O ATOM 233 CB ALA S 16 5.400 -1.529 -2.638 1.00 0.14 C ATOM 0 H ALA S 16 4.792 -3.991 -2.437 1.00 0.11 H new ATOM 0 HA ALA S 16 6.709 -2.460 -4.028 1.00 0.12 H new ATOM 0 HB1 ALA S 16 5.965 -0.597 -2.622 1.00 0.14 H new ATOM 0 HB2 ALA S 16 4.588 -1.449 -3.361 1.00 0.14 H new ATOM 0 HB3 ALA S 16 4.986 -1.719 -1.648 1.00 0.14 H new ATOM 239 N LYS S 17 7.232 -3.604 -1.037 1.00 0.09 N ATOM 240 CA LYS S 17 8.220 -3.848 -0.011 1.00 0.08 C ATOM 241 C LYS S 17 9.265 -4.830 -0.519 1.00 0.09 C ATOM 242 O LYS S 17 10.441 -4.748 -0.183 1.00 0.10 O ATOM 243 CB LYS S 17 7.561 -4.383 1.261 1.00 0.10 C ATOM 244 CG LYS S 17 6.845 -3.315 2.067 1.00 0.10 C ATOM 245 CD LYS S 17 7.828 -2.327 2.678 1.00 0.11 C ATOM 246 CE LYS S 17 7.113 -1.263 3.494 1.00 0.14 C ATOM 247 NZ LYS S 17 8.068 -0.306 4.117 1.00 1.35 N ATOM 0 H LYS S 17 6.356 -4.111 -0.906 1.00 0.09 H new ATOM 0 HA LYS S 17 8.708 -2.904 0.231 1.00 0.08 H new ATOM 0 HB2 LYS S 17 6.848 -5.162 0.991 1.00 0.10 H new ATOM 0 HB3 LYS S 17 8.322 -4.850 1.886 1.00 0.10 H new ATOM 0 HG2 LYS S 17 6.143 -2.782 1.425 1.00 0.10 H new ATOM 0 HG3 LYS S 17 6.260 -3.785 2.858 1.00 0.10 H new ATOM 0 HD2 LYS S 17 8.534 -2.861 3.314 1.00 0.11 H new ATOM 0 HD3 LYS S 17 8.407 -1.852 1.886 1.00 0.11 H new ATOM 0 HE2 LYS S 17 6.420 -0.719 2.853 1.00 0.14 H new ATOM 0 HE3 LYS S 17 6.518 -1.741 4.272 1.00 0.14 H new ATOM 0 HZ1 LYS S 17 7.539 0.442 4.608 1.00 1.35 H new ATOM 0 HZ2 LYS S 17 8.669 -0.810 4.800 1.00 1.35 H new ATOM 0 HZ3 LYS S 17 8.664 0.119 3.379 1.00 1.35 H new ATOM 261 N ASP S 18 8.829 -5.755 -1.349 1.00 0.09 N ATOM 262 CA ASP S 18 9.734 -6.745 -1.896 1.00 0.10 C ATOM 263 C ASP S 18 10.533 -6.149 -3.047 1.00 0.11 C ATOM 264 O ASP S 18 11.686 -6.490 -3.257 1.00 0.13 O ATOM 265 CB ASP S 18 8.959 -7.977 -2.369 1.00 0.11 C ATOM 266 CG ASP S 18 9.866 -9.045 -2.950 1.00 1.10 C ATOM 267 OD1 ASP S 18 10.098 -9.025 -4.177 1.00 2.14 O ATOM 268 OD2 ASP S 18 10.343 -9.903 -2.178 1.00 0.95 O ATOM 0 H ASP S 18 7.861 -5.842 -1.658 1.00 0.09 H new ATOM 0 HA ASP S 18 10.426 -7.053 -1.112 1.00 0.10 H new ATOM 0 HB2 ASP S 18 8.401 -8.395 -1.531 1.00 0.11 H new ATOM 0 HB3 ASP S 18 8.229 -7.677 -3.120 1.00 0.11 H new ATOM 273 N ASN S 19 9.949 -5.164 -3.704 1.00 0.11 N ATOM 274 CA ASN S 19 10.616 -4.581 -4.863 1.00 0.13 C ATOM 275 C ASN S 19 11.562 -3.456 -4.458 1.00 0.13 C ATOM 276 O ASN S 19 12.801 -3.607 -4.482 1.00 0.14 O ATOM 277 CB ASN S 19 9.582 -4.054 -5.859 1.00 0.14 C ATOM 278 CG ASN S 19 10.218 -3.509 -7.123 1.00 1.11 C ATOM 279 OD1 ASN S 19 10.544 -2.325 -7.206 1.00 2.00 O ATOM 280 ND2 ASN S 19 10.396 -4.373 -8.115 1.00 1.74 N ATOM 0 H ASN S 19 9.043 -4.758 -3.469 1.00 0.11 H new ATOM 0 HA ASN S 19 11.206 -5.367 -5.334 1.00 0.13 H new ATOM 0 HB2 ASN S 19 8.892 -4.856 -6.120 1.00 0.14 H new ATOM 0 HB3 ASN S 19 8.993 -3.269 -5.385 1.00 0.14 H new ATOM 0 HD21 ASN S 19 10.818 -4.064 -8.991 1.00 1.74 H new ATOM 0 HD22 ASN S 19 10.110 -5.346 -8.002 1.00 1.74 H new ATOM 287 N VAL S 20 10.974 -2.377 -3.962 1.00 0.12 N ATOM 288 CA VAL S 20 11.746 -1.218 -3.579 1.00 0.13 C ATOM 289 C VAL S 20 12.291 -1.346 -2.181 1.00 0.12 C ATOM 290 O VAL S 20 13.353 -0.817 -1.891 1.00 0.12 O ATOM 291 CB VAL S 20 10.938 0.083 -3.662 1.00 0.15 C ATOM 292 CG1 VAL S 20 11.879 1.270 -3.739 1.00 0.15 C ATOM 293 CG2 VAL S 20 9.996 0.070 -4.849 1.00 0.19 C ATOM 0 H VAL S 20 9.968 -2.286 -3.818 1.00 0.12 H new ATOM 0 HA VAL S 20 12.567 -1.172 -4.294 1.00 0.13 H new ATOM 0 HB VAL S 20 10.331 0.169 -2.761 1.00 0.15 H new ATOM 0 HG11 VAL S 20 11.299 2.191 -3.798 1.00 0.15 H new ATOM 0 HG12 VAL S 20 12.508 1.294 -2.849 1.00 0.15 H new ATOM 0 HG13 VAL S 20 12.507 1.180 -4.625 1.00 0.15 H new ATOM 0 HG21 VAL S 20 9.437 1.006 -4.881 1.00 0.19 H new ATOM 0 HG22 VAL S 20 10.571 -0.041 -5.768 1.00 0.19 H new ATOM 0 HG23 VAL S 20 9.301 -0.764 -4.753 1.00 0.19 H new ATOM 297 N HIS S 21 11.600 -2.065 -1.307 1.00 0.11 N ATOM 298 CA HIS S 21 12.090 -2.178 0.046 1.00 0.11 C ATOM 299 C HIS S 21 13.131 -3.270 0.119 1.00 0.11 C ATOM 300 O HIS S 21 14.056 -3.170 0.922 1.00 0.12 O ATOM 301 CB HIS S 21 10.968 -2.426 1.047 1.00 0.12 C ATOM 302 CG HIS S 21 11.132 -1.684 2.337 1.00 0.16 C ATOM 303 ND1 HIS S 21 11.187 -2.129 3.615 1.00 1.17 N flip ATOM 304 CD2 HIS S 21 11.249 -0.312 2.407 1.00 1.00 C flip ATOM 305 CE1 HIS S 21 11.333 -1.029 4.422 1.00 0.89 C flip ATOM 306 NE2 HIS S 21 11.368 0.054 3.670 1.00 0.52 N flip ATOM 0 H HIS S 21 10.730 -2.560 -1.506 1.00 0.11 H new ATOM 0 HA HIS S 21 12.546 -1.226 0.320 1.00 0.11 H new ATOM 0 HB2 HIS S 21 10.019 -2.140 0.593 1.00 0.12 H new ATOM 0 HB3 HIS S 21 10.912 -3.494 1.258 1.00 0.12 H new ATOM 0 HD2 HIS S 21 11.244 0.359 1.561 1.00 1.00 H new ATOM 0 HE1 HIS S 21 11.407 -1.047 5.499 1.00 0.89 H new ATOM 0 HE2 HIS S 21 11.470 1.011 4.007 1.00 0.52 H new ATOM 315 N ASP S 22 13.014 -4.326 -0.709 1.00 0.12 N ATOM 316 CA ASP S 22 14.030 -5.347 -0.659 1.00 0.14 C ATOM 317 C ASP S 22 15.360 -4.674 -0.889 1.00 0.14 C ATOM 318 O ASP S 22 16.234 -4.725 -0.016 1.00 0.15 O ATOM 319 CB ASP S 22 13.788 -6.443 -1.682 1.00 0.16 C ATOM 320 CG ASP S 22 14.805 -7.563 -1.589 1.00 0.19 C ATOM 321 OD1 ASP S 22 14.531 -8.555 -0.880 1.00 0.26 O ATOM 322 OD2 ASP S 22 15.875 -7.449 -2.224 1.00 0.24 O ATOM 0 H ASP S 22 12.261 -4.476 -1.381 1.00 0.12 H new ATOM 0 HA ASP S 22 14.010 -5.837 0.315 1.00 0.14 H new ATOM 0 HB2 ASP S 22 12.788 -6.853 -1.540 1.00 0.16 H new ATOM 0 HB3 ASP S 22 13.817 -6.013 -2.683 1.00 0.16 H new ATOM 327 N LYS S 23 15.548 -4.026 -2.051 1.00 0.14 N ATOM 328 CA LYS S 23 16.788 -3.299 -2.286 1.00 0.16 C ATOM 329 C LYS S 23 17.097 -2.280 -1.197 1.00 0.12 C ATOM 330 O LYS S 23 18.249 -2.152 -0.784 1.00 0.14 O ATOM 331 CB LYS S 23 16.701 -2.575 -3.631 1.00 0.20 C ATOM 332 CG LYS S 23 15.524 -1.612 -3.714 1.00 0.28 C ATOM 333 CD LYS S 23 15.306 -1.103 -5.132 1.00 0.71 C ATOM 334 CE LYS S 23 16.215 0.070 -5.452 1.00 0.31 C ATOM 335 NZ LYS S 23 16.014 0.568 -6.842 1.00 0.74 N ATOM 0 H LYS S 23 14.874 -3.995 -2.816 1.00 0.14 H new ATOM 0 HA LYS S 23 17.593 -4.033 -2.283 1.00 0.16 H new ATOM 0 HB2 LYS S 23 17.626 -2.025 -3.801 1.00 0.20 H new ATOM 0 HB3 LYS S 23 16.617 -3.312 -4.429 1.00 0.20 H new ATOM 0 HG2 LYS S 23 14.621 -2.112 -3.365 1.00 0.28 H new ATOM 0 HG3 LYS S 23 15.698 -0.767 -3.048 1.00 0.28 H new ATOM 0 HD2 LYS S 23 15.490 -1.910 -5.841 1.00 0.71 H new ATOM 0 HD3 LYS S 23 14.266 -0.802 -5.255 1.00 0.71 H new ATOM 0 HE2 LYS S 23 16.026 0.879 -4.746 1.00 0.31 H new ATOM 0 HE3 LYS S 23 17.255 -0.230 -5.321 1.00 0.31 H new ATOM 0 HZ1 LYS S 23 16.653 1.369 -7.020 1.00 0.74 H new ATOM 0 HZ2 LYS S 23 16.219 -0.196 -7.517 1.00 0.74 H new ATOM 0 HZ3 LYS S 23 15.029 0.879 -6.960 1.00 0.74 H new ATOM 349 N ILE S 24 16.087 -1.546 -0.728 1.00 0.09 N ATOM 350 CA ILE S 24 16.317 -0.520 0.278 1.00 0.08 C ATOM 351 C ILE S 24 16.868 -1.077 1.588 1.00 0.09 C ATOM 352 O ILE S 24 18.008 -0.790 1.935 1.00 0.10 O ATOM 353 CB ILE S 24 15.028 0.279 0.569 1.00 0.09 C ATOM 354 CG1 ILE S 24 14.679 1.202 -0.603 1.00 0.09 C ATOM 355 CG2 ILE S 24 15.196 1.094 1.827 1.00 0.12 C ATOM 356 CD1 ILE S 24 13.320 1.876 -0.476 1.00 0.11 C ATOM 0 H ILE S 24 15.116 -1.644 -1.026 1.00 0.09 H new ATOM 0 HA ILE S 24 17.073 0.141 -0.147 1.00 0.08 H new ATOM 0 HB ILE S 24 14.212 -0.431 0.705 1.00 0.09 H new ATOM 0 HG12 ILE S 24 15.448 1.970 -0.689 1.00 0.09 H new ATOM 0 HG13 ILE S 24 14.702 0.624 -1.527 1.00 0.09 H new ATOM 0 HG21 ILE S 24 14.281 1.654 2.023 1.00 0.12 H new ATOM 0 HG22 ILE S 24 15.402 0.430 2.666 1.00 0.12 H new ATOM 0 HG23 ILE S 24 16.027 1.789 1.702 1.00 0.12 H new ATOM 0 HD11 ILE S 24 13.147 2.512 -1.344 1.00 0.11 H new ATOM 0 HD12 ILE S 24 12.541 1.116 -0.422 1.00 0.11 H new ATOM 0 HD13 ILE S 24 13.298 2.483 0.429 1.00 0.11 H new ATOM 363 N GLN S 25 16.074 -1.877 2.306 1.00 0.10 N ATOM 364 CA GLN S 25 16.529 -2.437 3.582 1.00 0.13 C ATOM 365 C GLN S 25 18.016 -2.753 3.498 1.00 0.14 C ATOM 366 O GLN S 25 18.826 -2.287 4.299 1.00 0.15 O ATOM 367 CB GLN S 25 15.755 -3.716 3.928 1.00 0.14 C ATOM 368 CG GLN S 25 14.240 -3.564 3.912 1.00 0.14 C ATOM 369 CD GLN S 25 13.550 -4.584 4.795 1.00 0.34 C ATOM 370 OE1 GLN S 25 14.095 -5.013 5.812 1.00 1.19 O ATOM 371 NE2 GLN S 25 12.344 -4.984 4.407 1.00 1.09 N ATOM 0 H GLN S 25 15.130 -2.148 2.032 1.00 0.10 H new ATOM 0 HA GLN S 25 16.348 -1.700 4.365 1.00 0.13 H new ATOM 0 HB2 GLN S 25 16.036 -4.497 3.222 1.00 0.14 H new ATOM 0 HB3 GLN S 25 16.063 -4.055 4.917 1.00 0.14 H new ATOM 0 HG2 GLN S 25 13.974 -2.560 4.244 1.00 0.14 H new ATOM 0 HG3 GLN S 25 13.877 -3.668 2.889 1.00 0.14 H new ATOM 0 HE21 GLN S 25 11.929 -4.602 3.557 1.00 1.09 H new ATOM 0 HE22 GLN S 25 11.833 -5.673 4.959 1.00 1.09 H new ATOM 380 N GLU S 26 18.337 -3.563 2.517 1.00 0.14 N ATOM 381 CA GLU S 26 19.718 -3.943 2.274 1.00 0.16 C ATOM 382 C GLU S 26 20.624 -2.703 2.151 1.00 0.15 C ATOM 383 O GLU S 26 21.509 -2.487 2.978 1.00 0.17 O ATOM 384 CB GLU S 26 19.818 -4.790 1.001 1.00 0.17 C ATOM 385 CG GLU S 26 21.238 -5.213 0.659 1.00 0.71 C ATOM 386 CD GLU S 26 21.858 -6.096 1.723 1.00 1.33 C ATOM 387 OE1 GLU S 26 21.683 -7.330 1.646 1.00 1.09 O ATOM 388 OE2 GLU S 26 22.520 -5.554 2.633 1.00 2.39 O ATOM 0 H GLU S 26 17.664 -3.975 1.871 1.00 0.14 H new ATOM 0 HA GLU S 26 20.059 -4.532 3.126 1.00 0.16 H new ATOM 0 HB2 GLU S 26 19.201 -5.681 1.118 1.00 0.17 H new ATOM 0 HB3 GLU S 26 19.405 -4.225 0.165 1.00 0.17 H new ATOM 0 HG2 GLU S 26 21.235 -5.745 -0.292 1.00 0.71 H new ATOM 0 HG3 GLU S 26 21.855 -4.324 0.525 1.00 0.71 H new ATOM 395 N LEU S 27 20.389 -1.899 1.114 1.00 0.14 N ATOM 396 CA LEU S 27 21.197 -0.699 0.839 1.00 0.14 C ATOM 397 C LEU S 27 20.679 0.628 1.419 1.00 0.12 C ATOM 398 O LEU S 27 21.343 1.286 2.220 1.00 0.13 O ATOM 399 CB LEU S 27 21.293 -0.509 -0.668 1.00 0.15 C ATOM 400 CG LEU S 27 21.644 -1.762 -1.466 1.00 0.20 C ATOM 401 CD1 LEU S 27 21.392 -1.522 -2.944 1.00 0.47 C ATOM 402 CD2 LEU S 27 23.093 -2.162 -1.225 1.00 0.61 C ATOM 0 H LEU S 27 19.639 -2.055 0.441 1.00 0.14 H new ATOM 0 HA LEU S 27 22.148 -0.899 1.332 1.00 0.14 H new ATOM 0 HB2 LEU S 27 20.340 -0.124 -1.030 1.00 0.15 H new ATOM 0 HB3 LEU S 27 22.044 0.254 -0.874 1.00 0.15 H new ATOM 0 HG LEU S 27 21.008 -2.582 -1.132 1.00 0.20 H new ATOM 0 HD11 LEU S 27 21.645 -2.421 -3.507 1.00 0.47 H new ATOM 0 HD12 LEU S 27 20.341 -1.280 -3.099 1.00 0.47 H new ATOM 0 HD13 LEU S 27 22.010 -0.692 -3.288 1.00 0.47 H new ATOM 0 HD21 LEU S 27 23.324 -3.057 -1.802 1.00 0.61 H new ATOM 0 HD22 LEU S 27 23.751 -1.350 -1.535 1.00 0.61 H new ATOM 0 HD23 LEU S 27 23.243 -2.365 -0.165 1.00 0.61 H new ATOM 414 N LYS S 28 19.476 0.984 0.985 1.00 0.11 N ATOM 415 CA LYS S 28 18.827 2.277 1.260 1.00 0.11 C ATOM 416 C LYS S 28 18.111 2.427 2.607 1.00 0.12 C ATOM 417 O LYS S 28 17.656 3.526 2.919 1.00 0.14 O ATOM 418 CB LYS S 28 17.824 2.577 0.159 1.00 0.12 C ATOM 419 CG LYS S 28 18.425 2.640 -1.230 1.00 0.14 C ATOM 420 CD LYS S 28 18.223 1.332 -1.968 1.00 0.13 C ATOM 421 CE LYS S 28 18.665 1.435 -3.419 1.00 0.21 C ATOM 422 NZ LYS S 28 17.943 2.516 -4.146 1.00 1.31 N ATOM 0 H LYS S 28 18.900 0.367 0.413 1.00 0.11 H new ATOM 0 HA LYS S 28 19.658 2.982 1.300 1.00 0.11 H new ATOM 0 HB2 LYS S 28 17.048 1.812 0.172 1.00 0.12 H new ATOM 0 HB3 LYS S 28 17.338 3.528 0.376 1.00 0.12 H new ATOM 0 HG2 LYS S 28 17.966 3.454 -1.792 1.00 0.14 H new ATOM 0 HG3 LYS S 28 19.490 2.862 -1.160 1.00 0.14 H new ATOM 0 HD2 LYS S 28 18.786 0.542 -1.471 1.00 0.13 H new ATOM 0 HD3 LYS S 28 17.171 1.049 -1.926 1.00 0.13 H new ATOM 0 HE2 LYS S 28 19.738 1.625 -3.459 1.00 0.21 H new ATOM 0 HE3 LYS S 28 18.491 0.482 -3.920 1.00 0.21 H new ATOM 0 HZ1 LYS S 28 17.932 2.303 -5.164 1.00 1.31 H new ATOM 0 HZ2 LYS S 28 16.966 2.578 -3.795 1.00 1.31 H new ATOM 0 HZ3 LYS S 28 18.426 3.423 -3.988 1.00 1.31 H new ATOM 436 N ASP S 29 17.965 1.352 3.369 1.00 0.12 N ATOM 437 CA ASP S 29 17.178 1.370 4.616 1.00 0.14 C ATOM 438 C ASP S 29 17.240 2.686 5.410 1.00 0.17 C ATOM 439 O ASP S 29 16.344 2.942 6.214 1.00 0.19 O ATOM 440 CB ASP S 29 17.633 0.233 5.529 1.00 0.16 C ATOM 441 CG ASP S 29 16.726 0.058 6.731 1.00 1.17 C ATOM 442 OD1 ASP S 29 15.734 -0.692 6.624 1.00 2.17 O ATOM 443 OD2 ASP S 29 17.009 0.671 7.783 1.00 1.10 O ATOM 0 H ASP S 29 18.380 0.446 3.152 1.00 0.12 H new ATOM 0 HA ASP S 29 16.142 1.252 4.297 1.00 0.14 H new ATOM 0 HB2 ASP S 29 17.661 -0.697 4.960 1.00 0.16 H new ATOM 0 HB3 ASP S 29 18.650 0.429 5.870 1.00 0.16 H new ATOM 448 N ASP S 30 18.257 3.519 5.214 1.00 0.18 N ATOM 449 CA ASP S 30 18.313 4.777 5.961 1.00 0.21 C ATOM 450 C ASP S 30 17.578 5.911 5.225 1.00 0.22 C ATOM 451 O ASP S 30 16.489 6.327 5.620 1.00 0.23 O ATOM 452 CB ASP S 30 19.769 5.177 6.211 1.00 0.23 C ATOM 453 CG ASP S 30 20.546 4.106 6.951 1.00 1.12 C ATOM 454 OD1 ASP S 30 20.574 4.149 8.199 1.00 1.04 O ATOM 455 OD2 ASP S 30 21.126 3.224 6.283 1.00 2.14 O ATOM 0 H ASP S 30 19.030 3.358 4.568 1.00 0.18 H new ATOM 0 HA ASP S 30 17.810 4.616 6.914 1.00 0.21 H new ATOM 0 HB2 ASP S 30 20.255 5.381 5.257 1.00 0.23 H new ATOM 0 HB3 ASP S 30 19.795 6.103 6.786 1.00 0.23 H new ATOM 460 N VAL S 31 18.204 6.394 4.152 1.00 0.21 N ATOM 461 CA VAL S 31 17.641 7.484 3.338 1.00 0.23 C ATOM 462 C VAL S 31 16.777 7.004 2.169 1.00 0.21 C ATOM 463 O VAL S 31 15.598 7.346 2.065 1.00 0.23 O ATOM 464 CB VAL S 31 18.776 8.370 2.785 1.00 0.24 C ATOM 465 CG1 VAL S 31 19.800 7.541 2.016 1.00 1.32 C ATOM 466 CG2 VAL S 31 18.219 9.488 1.916 1.00 1.26 C ATOM 0 H VAL S 31 19.105 6.049 3.821 1.00 0.21 H new ATOM 0 HA VAL S 31 16.990 8.047 4.007 1.00 0.23 H new ATOM 0 HB VAL S 31 19.286 8.824 3.634 1.00 0.24 H new ATOM 0 HG11 VAL S 31 20.587 8.194 1.639 1.00 1.32 H new ATOM 0 HG12 VAL S 31 20.235 6.794 2.679 1.00 1.32 H new ATOM 0 HG13 VAL S 31 19.310 7.042 1.180 1.00 1.32 H new ATOM 0 HG21 VAL S 31 19.039 10.098 1.538 1.00 1.26 H new ATOM 0 HG22 VAL S 31 17.671 9.058 1.078 1.00 1.26 H new ATOM 0 HG23 VAL S 31 17.547 10.109 2.509 1.00 1.26 H new ATOM 470 N GLY S 32 17.389 6.226 1.298 1.00 0.19 N ATOM 471 CA GLY S 32 16.698 5.703 0.125 1.00 0.18 C ATOM 472 C GLY S 32 15.375 5.034 0.475 1.00 0.17 C ATOM 473 O GLY S 32 14.543 4.787 -0.396 1.00 0.18 O ATOM 0 H GLY S 32 18.365 5.939 1.376 1.00 0.19 H new ATOM 0 HA2 GLY S 32 16.515 6.516 -0.577 1.00 0.18 H new ATOM 0 HA3 GLY S 32 17.342 4.984 -0.381 1.00 0.18 H new ATOM 477 N ASN S 33 15.209 4.733 1.757 1.00 0.18 N ATOM 478 CA ASN S 33 14.002 4.087 2.279 1.00 0.19 C ATOM 479 C ASN S 33 12.716 4.821 1.906 1.00 0.23 C ATOM 480 O ASN S 33 11.624 4.350 2.223 1.00 0.26 O ATOM 481 CB ASN S 33 14.097 3.979 3.798 1.00 0.23 C ATOM 482 CG ASN S 33 13.224 2.880 4.364 1.00 1.14 C ATOM 483 OD1 ASN S 33 13.660 1.739 4.510 1.00 2.05 O ATOM 484 ND2 ASN S 33 11.983 3.220 4.693 1.00 1.79 N ATOM 0 H ASN S 33 15.910 4.930 2.471 1.00 0.18 H new ATOM 0 HA ASN S 33 13.951 3.099 1.821 1.00 0.19 H new ATOM 0 HB2 ASN S 33 15.134 3.795 4.080 1.00 0.23 H new ATOM 0 HB3 ASN S 33 13.809 4.931 4.244 1.00 0.23 H new ATOM 0 HD21 ASN S 33 11.350 2.522 5.084 1.00 1.79 H new ATOM 0 HD22 ASN S 33 11.663 4.179 4.555 1.00 1.79 H new ATOM 491 N LYS S 34 12.827 5.960 1.239 1.00 0.25 N ATOM 492 CA LYS S 34 11.644 6.714 0.861 1.00 0.30 C ATOM 493 C LYS S 34 11.067 6.212 -0.460 1.00 0.28 C ATOM 494 O LYS S 34 9.890 6.411 -0.751 1.00 0.43 O ATOM 495 CB LYS S 34 11.972 8.202 0.756 1.00 0.35 C ATOM 496 CG LYS S 34 10.924 9.111 1.381 1.00 0.71 C ATOM 497 CD LYS S 34 9.551 8.896 0.769 1.00 0.43 C ATOM 498 CE LYS S 34 8.480 9.655 1.531 1.00 0.74 C ATOM 499 NZ LYS S 34 8.738 11.122 1.539 1.00 1.04 N ATOM 0 H LYS S 34 13.712 6.377 0.952 1.00 0.25 H new ATOM 0 HA LYS S 34 10.894 6.568 1.638 1.00 0.30 H new ATOM 0 HB2 LYS S 34 12.932 8.387 1.237 1.00 0.35 H new ATOM 0 HB3 LYS S 34 12.086 8.465 -0.296 1.00 0.35 H new ATOM 0 HG2 LYS S 34 10.876 8.926 2.454 1.00 0.71 H new ATOM 0 HG3 LYS S 34 11.221 10.152 1.250 1.00 0.71 H new ATOM 0 HD2 LYS S 34 9.560 9.222 -0.271 1.00 0.43 H new ATOM 0 HD3 LYS S 34 9.314 7.832 0.768 1.00 0.43 H new ATOM 0 HE2 LYS S 34 7.507 9.460 1.080 1.00 0.74 H new ATOM 0 HE3 LYS S 34 8.436 9.289 2.557 1.00 0.74 H new ATOM 0 HZ1 LYS S 34 7.934 11.613 1.980 1.00 1.04 H new ATOM 0 HZ2 LYS S 34 9.604 11.319 2.080 1.00 1.04 H new ATOM 0 HZ3 LYS S 34 8.856 11.459 0.562 1.00 1.04 H new ATOM 513 N ALA S 35 11.898 5.544 -1.247 1.00 0.19 N ATOM 514 CA ALA S 35 11.480 5.032 -2.545 1.00 0.19 C ATOM 515 C ALA S 35 10.380 3.977 -2.416 1.00 0.16 C ATOM 516 O ALA S 35 9.507 3.880 -3.279 1.00 0.18 O ATOM 517 CB ALA S 35 12.680 4.476 -3.296 1.00 0.24 C ATOM 0 H ALA S 35 12.869 5.343 -1.009 1.00 0.19 H new ATOM 0 HA ALA S 35 11.059 5.862 -3.113 1.00 0.19 H new ATOM 0 HB1 ALA S 35 12.358 4.095 -4.265 1.00 0.24 H new ATOM 0 HB2 ALA S 35 13.416 5.267 -3.443 1.00 0.24 H new ATOM 0 HB3 ALA S 35 13.127 3.667 -2.719 1.00 0.24 H new ATOM 523 N ALA S 36 10.420 3.189 -1.342 1.00 0.12 N ATOM 524 CA ALA S 36 9.414 2.152 -1.115 1.00 0.13 C ATOM 525 C ALA S 36 8.153 2.772 -0.520 1.00 0.21 C ATOM 526 O ALA S 36 7.050 2.227 -0.635 1.00 0.59 O ATOM 527 CB ALA S 36 9.963 1.055 -0.205 1.00 0.20 C ATOM 0 H ALA S 36 11.136 3.248 -0.618 1.00 0.12 H new ATOM 0 HA ALA S 36 9.160 1.695 -2.071 1.00 0.13 H new ATOM 0 HB1 ALA S 36 9.198 0.294 -0.050 1.00 0.20 H new ATOM 0 HB2 ALA S 36 10.838 0.600 -0.670 1.00 0.20 H new ATOM 0 HB3 ALA S 36 10.246 1.486 0.755 1.00 0.20 H new ATOM 533 N GLU S 37 8.330 3.946 0.081 1.00 0.32 N ATOM 534 CA GLU S 37 7.234 4.650 0.728 1.00 0.32 C ATOM 535 C GLU S 37 6.460 5.452 -0.305 1.00 0.23 C ATOM 536 O GLU S 37 5.257 5.678 -0.164 1.00 0.21 O ATOM 537 CB GLU S 37 7.764 5.570 1.830 1.00 0.42 C ATOM 538 CG GLU S 37 8.481 4.826 2.945 1.00 0.46 C ATOM 539 CD GLU S 37 9.002 5.755 4.024 1.00 1.23 C ATOM 540 OE1 GLU S 37 10.165 6.198 3.914 1.00 2.24 O ATOM 541 OE2 GLU S 37 8.248 6.041 4.976 1.00 1.13 O ATOM 0 H GLU S 37 9.227 4.429 0.132 1.00 0.32 H new ATOM 0 HA GLU S 37 6.566 3.920 1.186 1.00 0.32 H new ATOM 0 HB2 GLU S 37 8.448 6.296 1.390 1.00 0.42 H new ATOM 0 HB3 GLU S 37 6.932 6.132 2.255 1.00 0.42 H new ATOM 0 HG2 GLU S 37 7.799 4.103 3.392 1.00 0.46 H new ATOM 0 HG3 GLU S 37 9.313 4.261 2.524 1.00 0.46 H new ATOM 548 N VAL S 38 7.163 5.878 -1.348 1.00 0.25 N ATOM 549 CA VAL S 38 6.544 6.628 -2.425 1.00 0.25 C ATOM 550 C VAL S 38 5.720 5.678 -3.280 1.00 0.21 C ATOM 551 O VAL S 38 4.610 6.004 -3.698 1.00 0.18 O ATOM 552 CB VAL S 38 7.597 7.344 -3.295 1.00 0.36 C ATOM 553 CG1 VAL S 38 6.944 7.990 -4.509 1.00 0.39 C ATOM 554 CG2 VAL S 38 8.344 8.383 -2.471 1.00 0.45 C ATOM 0 H VAL S 38 8.163 5.715 -1.467 1.00 0.25 H new ATOM 0 HA VAL S 38 5.902 7.394 -1.990 1.00 0.25 H new ATOM 0 HB VAL S 38 8.313 6.603 -3.650 1.00 0.36 H new ATOM 0 HG11 VAL S 38 7.705 8.489 -5.109 1.00 0.39 H new ATOM 0 HG12 VAL S 38 6.454 7.224 -5.109 1.00 0.39 H new ATOM 0 HG13 VAL S 38 6.205 8.720 -4.179 1.00 0.39 H new ATOM 0 HG21 VAL S 38 9.084 8.881 -3.098 1.00 0.45 H new ATOM 0 HG22 VAL S 38 7.638 9.120 -2.088 1.00 0.45 H new ATOM 0 HG23 VAL S 38 8.846 7.893 -1.636 1.00 0.45 H new ATOM 558 N ARG S 39 6.286 4.502 -3.545 1.00 0.25 N ATOM 559 CA ARG S 39 5.596 3.480 -4.318 1.00 0.30 C ATOM 560 C ARG S 39 4.202 3.256 -3.751 1.00 0.31 C ATOM 561 O ARG S 39 3.212 3.254 -4.486 1.00 0.37 O ATOM 562 CB ARG S 39 6.382 2.164 -4.293 1.00 0.41 C ATOM 563 CG ARG S 39 6.054 1.224 -5.447 1.00 0.53 C ATOM 564 CD ARG S 39 4.656 0.632 -5.319 1.00 0.36 C ATOM 565 NE ARG S 39 4.395 -0.382 -6.337 1.00 0.63 N ATOM 566 CZ ARG S 39 3.258 -1.064 -6.423 1.00 0.88 C ATOM 567 NH1 ARG S 39 2.279 -0.841 -5.555 1.00 1.02 N ATOM 568 NH2 ARG S 39 3.097 -1.971 -7.377 1.00 1.24 N ATOM 0 H ARG S 39 7.221 4.237 -3.234 1.00 0.25 H new ATOM 0 HA ARG S 39 5.517 3.820 -5.350 1.00 0.30 H new ATOM 0 HB2 ARG S 39 7.448 2.389 -4.313 1.00 0.41 H new ATOM 0 HB3 ARG S 39 6.182 1.651 -3.352 1.00 0.41 H new ATOM 0 HG2 ARG S 39 6.134 1.765 -6.390 1.00 0.53 H new ATOM 0 HG3 ARG S 39 6.788 0.418 -5.479 1.00 0.53 H new ATOM 0 HD2 ARG S 39 4.539 0.190 -4.329 1.00 0.36 H new ATOM 0 HD3 ARG S 39 3.916 1.428 -5.403 1.00 0.36 H new ATOM 0 HE ARG S 39 5.127 -0.578 -7.020 1.00 0.63 H new ATOM 0 HH11 ARG S 39 2.398 -0.144 -4.819 1.00 1.02 H new ATOM 0 HH12 ARG S 39 1.407 -1.366 -5.624 1.00 1.02 H new ATOM 0 HH21 ARG S 39 3.847 -2.146 -8.046 1.00 1.24 H new ATOM 0 HH22 ARG S 39 2.223 -2.494 -7.442 1.00 1.24 H new ATOM 582 N ASP S 40 4.123 3.077 -2.435 1.00 0.31 N ATOM 583 CA ASP S 40 2.844 2.849 -1.779 1.00 0.37 C ATOM 584 C ASP S 40 1.989 4.117 -1.769 1.00 0.32 C ATOM 585 O ASP S 40 0.766 4.048 -1.642 1.00 0.39 O ATOM 586 CB ASP S 40 3.072 2.362 -0.345 1.00 0.46 C ATOM 587 CG ASP S 40 1.777 2.190 0.424 1.00 0.57 C ATOM 588 OD1 ASP S 40 1.383 3.134 1.141 1.00 0.54 O ATOM 589 OD2 ASP S 40 1.159 1.111 0.313 1.00 0.71 O ATOM 0 H ASP S 40 4.927 3.086 -1.807 1.00 0.31 H new ATOM 0 HA ASP S 40 2.308 2.085 -2.342 1.00 0.37 H new ATOM 0 HB2 ASP S 40 3.606 1.412 -0.368 1.00 0.46 H new ATOM 0 HB3 ASP S 40 3.710 3.073 0.179 1.00 0.46 H new ATOM 594 N ALA S 41 2.636 5.273 -1.905 1.00 0.24 N ATOM 595 CA ALA S 41 1.928 6.551 -1.903 1.00 0.24 C ATOM 596 C ALA S 41 0.975 6.665 -3.092 1.00 0.25 C ATOM 597 O ALA S 41 -0.226 6.875 -2.916 1.00 0.28 O ATOM 598 CB ALA S 41 2.920 7.704 -1.902 1.00 0.26 C ATOM 0 H ALA S 41 3.647 5.351 -2.018 1.00 0.24 H new ATOM 0 HA ALA S 41 1.329 6.600 -0.994 1.00 0.24 H new ATOM 0 HB1 ALA S 41 2.378 8.650 -1.901 1.00 0.26 H new ATOM 0 HB2 ALA S 41 3.547 7.644 -1.013 1.00 0.26 H new ATOM 0 HB3 ALA S 41 3.546 7.646 -2.792 1.00 0.26 H new ATOM 604 N VAL S 42 1.517 6.531 -4.299 1.00 0.25 N ATOM 605 CA VAL S 42 0.712 6.614 -5.516 1.00 0.29 C ATOM 606 C VAL S 42 -0.401 5.573 -5.509 1.00 0.29 C ATOM 607 O VAL S 42 -1.558 5.872 -5.820 1.00 0.29 O ATOM 608 CB VAL S 42 1.574 6.410 -6.774 1.00 0.34 C ATOM 609 CG1 VAL S 42 2.348 7.675 -7.104 1.00 0.36 C ATOM 610 CG2 VAL S 42 2.522 5.235 -6.593 1.00 0.35 C ATOM 0 H VAL S 42 2.510 6.364 -4.462 1.00 0.25 H new ATOM 0 HA VAL S 42 0.276 7.613 -5.539 1.00 0.29 H new ATOM 0 HB VAL S 42 0.910 6.187 -7.609 1.00 0.34 H new ATOM 0 HG11 VAL S 42 2.951 7.510 -7.997 1.00 0.36 H new ATOM 0 HG12 VAL S 42 1.650 8.492 -7.284 1.00 0.36 H new ATOM 0 HG13 VAL S 42 2.999 7.932 -6.268 1.00 0.36 H new ATOM 0 HG21 VAL S 42 3.122 5.109 -7.494 1.00 0.35 H new ATOM 0 HG22 VAL S 42 3.179 5.425 -5.744 1.00 0.35 H new ATOM 0 HG23 VAL S 42 1.946 4.328 -6.411 1.00 0.35 H new ATOM 614 N SER S 43 -0.033 4.350 -5.157 1.00 0.30 N ATOM 615 CA SER S 43 -0.990 3.252 -5.092 1.00 0.32 C ATOM 616 C SER S 43 -2.185 3.660 -4.236 1.00 0.28 C ATOM 617 O SER S 43 -3.336 3.525 -4.646 1.00 0.27 O ATOM 618 CB SER S 43 -0.330 1.999 -4.515 1.00 0.34 C ATOM 619 OG SER S 43 0.776 1.595 -5.302 1.00 1.24 O ATOM 0 H SER S 43 0.923 4.091 -4.911 1.00 0.30 H new ATOM 0 HA SER S 43 -1.334 3.025 -6.101 1.00 0.32 H new ATOM 0 HB2 SER S 43 -0.001 2.195 -3.494 1.00 0.34 H new ATOM 0 HB3 SER S 43 -1.059 1.190 -4.465 1.00 0.34 H new ATOM 0 HG SER S 43 1.561 2.131 -5.063 1.00 1.24 H new ATOM 625 N SER S 44 -1.885 4.152 -3.039 1.00 0.27 N ATOM 626 CA SER S 44 -2.911 4.608 -2.103 1.00 0.25 C ATOM 627 C SER S 44 -3.931 5.520 -2.788 1.00 0.22 C ATOM 628 O SER S 44 -5.127 5.439 -2.509 1.00 0.21 O ATOM 629 CB SER S 44 -2.268 5.343 -0.925 1.00 0.26 C ATOM 630 OG SER S 44 -3.250 5.794 -0.007 1.00 1.31 O ATOM 0 H SER S 44 -0.931 4.246 -2.690 1.00 0.27 H new ATOM 0 HA SER S 44 -3.436 3.726 -1.736 1.00 0.25 H new ATOM 0 HB2 SER S 44 -1.568 4.680 -0.417 1.00 0.26 H new ATOM 0 HB3 SER S 44 -1.692 6.192 -1.293 1.00 0.26 H new ATOM 0 HG SER S 44 -2.813 6.259 0.737 1.00 1.31 H new ATOM 636 N THR S 45 -3.456 6.384 -3.684 1.00 0.22 N ATOM 637 CA THR S 45 -4.338 7.303 -4.400 1.00 0.22 C ATOM 638 C THR S 45 -5.386 6.534 -5.202 1.00 0.21 C ATOM 639 O THR S 45 -6.555 6.922 -5.253 1.00 0.19 O ATOM 640 CB THR S 45 -3.549 8.223 -5.352 1.00 0.26 C ATOM 641 OG1 THR S 45 -2.547 8.940 -4.621 1.00 0.74 O ATOM 642 CG2 THR S 45 -4.478 9.209 -6.046 1.00 0.81 C ATOM 0 H THR S 45 -2.470 6.466 -3.930 1.00 0.22 H new ATOM 0 HA THR S 45 -4.832 7.919 -3.649 1.00 0.22 H new ATOM 0 HB THR S 45 -3.072 7.601 -6.110 1.00 0.26 H new ATOM 0 HG1 THR S 45 -2.049 9.521 -5.233 1.00 0.74 H new ATOM 0 HG21 THR S 45 -3.898 9.848 -6.713 1.00 0.81 H new ATOM 0 HG22 THR S 45 -5.223 8.662 -6.624 1.00 0.81 H new ATOM 0 HG23 THR S 45 -4.979 9.824 -5.299 1.00 0.81 H new ATOM 650 N VAL S 46 -4.956 5.439 -5.815 1.00 0.24 N ATOM 651 CA VAL S 46 -5.855 4.603 -6.603 1.00 0.25 C ATOM 652 C VAL S 46 -6.743 3.789 -5.670 1.00 0.23 C ATOM 653 O VAL S 46 -7.967 3.904 -5.694 1.00 0.21 O ATOM 654 CB VAL S 46 -5.076 3.645 -7.526 1.00 0.30 C ATOM 655 CG1 VAL S 46 -6.034 2.783 -8.336 1.00 0.34 C ATOM 656 CG2 VAL S 46 -4.146 4.425 -8.441 1.00 0.32 C ATOM 0 H VAL S 46 -3.992 5.108 -5.782 1.00 0.24 H new ATOM 0 HA VAL S 46 -6.462 5.259 -7.227 1.00 0.25 H new ATOM 0 HB VAL S 46 -4.469 2.986 -6.905 1.00 0.30 H new ATOM 0 HG11 VAL S 46 -5.465 2.114 -8.981 1.00 0.34 H new ATOM 0 HG12 VAL S 46 -6.654 2.195 -7.660 1.00 0.34 H new ATOM 0 HG13 VAL S 46 -6.670 3.423 -8.948 1.00 0.34 H new ATOM 0 HG21 VAL S 46 -3.604 3.732 -9.085 1.00 0.32 H new ATOM 0 HG22 VAL S 46 -4.730 5.110 -9.055 1.00 0.32 H new ATOM 0 HG23 VAL S 46 -3.436 4.992 -7.840 1.00 0.32 H new ATOM 660 N GLU S 47 -6.092 2.956 -4.865 1.00 0.24 N ATOM 661 CA GLU S 47 -6.766 2.116 -3.876 1.00 0.25 C ATOM 662 C GLU S 47 -7.910 2.851 -3.173 1.00 0.19 C ATOM 663 O GLU S 47 -8.849 2.224 -2.679 1.00 0.18 O ATOM 664 CB GLU S 47 -5.754 1.628 -2.843 1.00 0.30 C ATOM 665 CG GLU S 47 -4.942 0.436 -3.312 1.00 0.41 C ATOM 666 CD GLU S 47 -3.648 0.267 -2.538 1.00 1.37 C ATOM 667 OE1 GLU S 47 -3.577 -0.648 -1.693 1.00 2.44 O ATOM 668 OE2 GLU S 47 -2.706 1.053 -2.775 1.00 1.32 O ATOM 0 H GLU S 47 -5.078 2.843 -4.879 1.00 0.24 H new ATOM 0 HA GLU S 47 -7.200 1.268 -4.406 1.00 0.25 H new ATOM 0 HB2 GLU S 47 -5.076 2.445 -2.595 1.00 0.30 H new ATOM 0 HB3 GLU S 47 -6.281 1.362 -1.927 1.00 0.30 H new ATOM 0 HG2 GLU S 47 -5.541 -0.469 -3.211 1.00 0.41 H new ATOM 0 HG3 GLU S 47 -4.714 0.551 -4.372 1.00 0.41 H new ATOM 675 N SER S 48 -7.866 4.177 -3.170 1.00 0.17 N ATOM 676 CA SER S 48 -8.900 4.954 -2.496 1.00 0.16 C ATOM 677 C SER S 48 -10.080 5.209 -3.423 1.00 0.17 C ATOM 678 O SER S 48 -11.199 4.790 -3.143 1.00 0.19 O ATOM 679 CB SER S 48 -8.346 6.288 -1.989 1.00 0.20 C ATOM 680 OG SER S 48 -7.249 6.095 -1.115 1.00 1.00 O ATOM 0 H SER S 48 -7.137 4.731 -3.619 1.00 0.17 H new ATOM 0 HA SER S 48 -9.241 4.370 -1.642 1.00 0.16 H new ATOM 0 HB2 SER S 48 -8.035 6.899 -2.836 1.00 0.20 H new ATOM 0 HB3 SER S 48 -9.133 6.837 -1.472 1.00 0.20 H new ATOM 0 HG SER S 48 -6.412 6.213 -1.610 1.00 1.00 H new ATOM 686 N ILE S 49 -9.826 5.882 -4.539 1.00 0.18 N ATOM 687 CA ILE S 49 -10.886 6.187 -5.490 1.00 0.23 C ATOM 688 C ILE S 49 -11.561 4.926 -5.999 1.00 0.21 C ATOM 689 O ILE S 49 -12.673 4.975 -6.523 1.00 0.25 O ATOM 690 CB ILE S 49 -10.380 6.997 -6.695 1.00 0.30 C ATOM 691 CG1 ILE S 49 -9.038 6.452 -7.198 1.00 0.29 C ATOM 692 CG2 ILE S 49 -10.273 8.467 -6.327 1.00 0.34 C ATOM 693 CD1 ILE S 49 -9.164 5.202 -8.047 1.00 0.32 C ATOM 0 H ILE S 49 -8.903 6.224 -4.806 1.00 0.18 H new ATOM 0 HA ILE S 49 -11.608 6.792 -4.941 1.00 0.23 H new ATOM 0 HB ILE S 49 -11.099 6.897 -7.508 1.00 0.30 H new ATOM 0 HG12 ILE S 49 -8.537 7.226 -7.780 1.00 0.29 H new ATOM 0 HG13 ILE S 49 -8.401 6.235 -6.341 1.00 0.29 H new ATOM 0 HG21 ILE S 49 -9.914 9.032 -7.187 1.00 0.34 H new ATOM 0 HG22 ILE S 49 -11.253 8.840 -6.031 1.00 0.34 H new ATOM 0 HG23 ILE S 49 -9.575 8.585 -5.498 1.00 0.34 H new ATOM 0 HD11 ILE S 49 -8.173 4.877 -8.365 1.00 0.32 H new ATOM 0 HD12 ILE S 49 -9.635 4.411 -7.463 1.00 0.32 H new ATOM 0 HD13 ILE S 49 -9.774 5.418 -8.924 1.00 0.32 H new ATOM 700 N LYS S 50 -10.885 3.797 -5.868 1.00 0.19 N ATOM 701 CA LYS S 50 -11.446 2.550 -6.342 1.00 0.22 C ATOM 702 C LYS S 50 -12.449 1.963 -5.347 1.00 0.20 C ATOM 703 O LYS S 50 -13.618 1.802 -5.685 1.00 0.21 O ATOM 704 CB LYS S 50 -10.337 1.545 -6.668 1.00 0.28 C ATOM 705 CG LYS S 50 -9.450 1.192 -5.495 1.00 0.33 C ATOM 706 CD LYS S 50 -8.900 -0.218 -5.611 1.00 0.36 C ATOM 707 CE LYS S 50 -7.642 -0.264 -6.467 1.00 1.13 C ATOM 708 NZ LYS S 50 -7.929 0.018 -7.900 1.00 1.59 N ATOM 0 H LYS S 50 -9.961 3.721 -5.443 1.00 0.19 H new ATOM 0 HA LYS S 50 -11.993 2.764 -7.260 1.00 0.22 H new ATOM 0 HB2 LYS S 50 -10.792 0.632 -7.052 1.00 0.28 H new ATOM 0 HB3 LYS S 50 -9.717 1.952 -7.467 1.00 0.28 H new ATOM 0 HG2 LYS S 50 -8.624 1.901 -5.437 1.00 0.33 H new ATOM 0 HG3 LYS S 50 -10.017 1.286 -4.569 1.00 0.33 H new ATOM 0 HD2 LYS S 50 -8.678 -0.605 -4.616 1.00 0.36 H new ATOM 0 HD3 LYS S 50 -9.659 -0.870 -6.044 1.00 0.36 H new ATOM 0 HE2 LYS S 50 -6.922 0.463 -6.092 1.00 1.13 H new ATOM 0 HE3 LYS S 50 -7.179 -1.246 -6.377 1.00 1.13 H new ATOM 0 HZ1 LYS S 50 -7.128 -0.299 -8.483 1.00 1.59 H new ATOM 0 HZ2 LYS S 50 -8.790 -0.490 -8.188 1.00 1.59 H new ATOM 0 HZ3 LYS S 50 -8.070 1.040 -8.031 1.00 1.59 H new ATOM 722 N ASP S 51 -12.005 1.640 -4.128 1.00 0.19 N ATOM 723 CA ASP S 51 -12.891 1.056 -3.125 1.00 0.24 C ATOM 724 C ASP S 51 -13.649 2.098 -2.311 1.00 0.24 C ATOM 725 O ASP S 51 -14.819 1.907 -1.982 1.00 0.29 O ATOM 726 CB ASP S 51 -12.090 0.145 -2.200 1.00 0.31 C ATOM 727 CG ASP S 51 -12.523 -1.304 -2.307 1.00 0.76 C ATOM 728 OD1 ASP S 51 -13.616 -1.635 -1.802 1.00 1.03 O ATOM 729 OD2 ASP S 51 -11.766 -2.107 -2.891 1.00 1.06 O ATOM 0 H ASP S 51 -11.043 1.773 -3.817 1.00 0.19 H new ATOM 0 HA ASP S 51 -13.643 0.479 -3.663 1.00 0.24 H new ATOM 0 HB2 ASP S 51 -11.030 0.225 -2.443 1.00 0.31 H new ATOM 0 HB3 ASP S 51 -12.207 0.482 -1.170 1.00 0.31 H new ATOM 734 N LYS S 52 -12.984 3.186 -1.970 1.00 0.23 N ATOM 735 CA LYS S 52 -13.613 4.238 -1.186 1.00 0.31 C ATOM 736 C LYS S 52 -14.636 4.989 -2.027 1.00 0.29 C ATOM 737 O LYS S 52 -15.748 5.258 -1.572 1.00 0.31 O ATOM 738 CB LYS S 52 -12.546 5.177 -0.646 1.00 0.41 C ATOM 739 CG LYS S 52 -13.041 6.152 0.413 1.00 0.43 C ATOM 740 CD LYS S 52 -13.668 7.396 -0.202 1.00 1.03 C ATOM 741 CE LYS S 52 -12.612 8.325 -0.779 1.00 1.73 C ATOM 742 NZ LYS S 52 -11.685 8.833 0.270 1.00 2.23 N ATOM 0 H LYS S 52 -12.012 3.366 -2.221 1.00 0.23 H new ATOM 0 HA LYS S 52 -14.142 3.794 -0.343 1.00 0.31 H new ATOM 0 HB2 LYS S 52 -11.736 4.582 -0.224 1.00 0.41 H new ATOM 0 HB3 LYS S 52 -12.125 5.744 -1.476 1.00 0.41 H new ATOM 0 HG2 LYS S 52 -13.773 5.655 1.049 1.00 0.43 H new ATOM 0 HG3 LYS S 52 -12.209 6.445 1.053 1.00 0.43 H new ATOM 0 HD2 LYS S 52 -14.365 7.103 -0.987 1.00 1.03 H new ATOM 0 HD3 LYS S 52 -14.246 7.926 0.555 1.00 1.03 H new ATOM 0 HE2 LYS S 52 -12.041 7.796 -1.542 1.00 1.73 H new ATOM 0 HE3 LYS S 52 -13.099 9.167 -1.271 1.00 1.73 H new ATOM 0 HZ1 LYS S 52 -11.225 9.703 -0.065 1.00 2.23 H new ATOM 0 HZ2 LYS S 52 -12.221 9.037 1.138 1.00 2.23 H new ATOM 0 HZ3 LYS S 52 -10.961 8.114 0.471 1.00 2.23 H new ATOM 756 N LEU S 53 -14.255 5.326 -3.254 1.00 0.27 N ATOM 757 CA LEU S 53 -15.154 6.023 -4.163 1.00 0.30 C ATOM 758 C LEU S 53 -16.069 5.022 -4.839 1.00 0.28 C ATOM 759 O LEU S 53 -16.983 5.389 -5.578 1.00 0.33 O ATOM 760 CB LEU S 53 -14.365 6.790 -5.223 1.00 0.34 C ATOM 761 CG LEU S 53 -14.566 8.302 -5.201 1.00 0.53 C ATOM 762 CD1 LEU S 53 -16.032 8.637 -5.420 1.00 0.66 C ATOM 763 CD2 LEU S 53 -14.071 8.881 -3.886 1.00 0.63 C ATOM 0 H LEU S 53 -13.332 5.128 -3.640 1.00 0.27 H new ATOM 0 HA LEU S 53 -15.746 6.735 -3.587 1.00 0.30 H new ATOM 0 HB2 LEU S 53 -13.304 6.577 -5.091 1.00 0.34 H new ATOM 0 HB3 LEU S 53 -14.646 6.415 -6.207 1.00 0.34 H new ATOM 0 HG LEU S 53 -13.986 8.748 -6.009 1.00 0.53 H new ATOM 0 HD11 LEU S 53 -16.165 9.719 -5.402 1.00 0.66 H new ATOM 0 HD12 LEU S 53 -16.354 8.248 -6.386 1.00 0.66 H new ATOM 0 HD13 LEU S 53 -16.631 8.185 -4.629 1.00 0.66 H new ATOM 0 HD21 LEU S 53 -14.221 9.961 -3.885 1.00 0.63 H new ATOM 0 HD22 LEU S 53 -14.627 8.436 -3.061 1.00 0.63 H new ATOM 0 HD23 LEU S 53 -13.010 8.662 -3.768 1.00 0.63 H new ATOM 775 N SER S 54 -15.796 3.752 -4.575 1.00 0.24 N ATOM 776 CA SER S 54 -16.564 2.657 -5.147 1.00 0.27 C ATOM 777 C SER S 54 -18.067 2.917 -5.069 1.00 0.32 C ATOM 778 O SER S 54 -18.826 2.490 -5.939 1.00 0.41 O ATOM 779 CB SER S 54 -16.240 1.347 -4.427 1.00 0.28 C ATOM 780 OG SER S 54 -16.936 0.258 -5.009 1.00 0.86 O ATOM 0 H SER S 54 -15.039 3.453 -3.961 1.00 0.24 H new ATOM 0 HA SER S 54 -16.284 2.581 -6.198 1.00 0.27 H new ATOM 0 HB2 SER S 54 -15.167 1.161 -4.470 1.00 0.28 H new ATOM 0 HB3 SER S 54 -16.507 1.432 -3.374 1.00 0.28 H new ATOM 0 HG SER S 54 -16.710 -0.567 -4.531 1.00 0.86 H new ATOM 786 N GLY S 55 -18.487 3.622 -4.024 1.00 0.30 N ATOM 787 CA GLY S 55 -19.896 3.917 -3.840 1.00 0.35 C ATOM 788 C GLY S 55 -20.504 3.075 -2.738 1.00 0.43 C ATOM 789 O GLY S 55 -21.215 3.587 -1.873 1.00 0.52 O ATOM 0 H GLY S 55 -17.874 3.995 -3.299 1.00 0.30 H new ATOM 0 HA2 GLY S 55 -20.019 4.973 -3.601 1.00 0.35 H new ATOM 0 HA3 GLY S 55 -20.431 3.737 -4.773 1.00 0.35 H new