USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 486 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: A 1 MET N :NH3+ -160:sc= 0.0444 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 30:sc= -1.48 USER MOD Single : A 1 MET CE :methyl 135:sc= -1.54 (180deg=-2.8) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 153:sc= -0.0788 (180deg=-0.99) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -3.32 K(o=-3.3,f=-1.2) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.899 K(o=-0.9,f=-1.8!) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0296) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -82:sc= 0.841 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -88:sc= 1.18 USER MOD Single : A 51 LYS NZ :NH3+ 157:sc= -0.279 (180deg=-1.1!) USER MOD Single : A 52 TYR OH : rot 29:sc= -1.62 USER MOD Single : A 53 GLN : amide:sc= -0.0725 K(o=-0.073,f=-1.5!) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.274 7.677 0.801 1.00 0.00 N ATOM 2 CA MET A 1 -3.561 6.728 -0.093 1.00 0.00 C ATOM 3 C MET A 1 -4.543 5.922 -0.938 1.00 0.00 C ATOM 4 O MET A 1 -5.434 5.258 -0.407 1.00 0.00 O ATOM 5 CB MET A 1 -2.711 5.791 0.768 1.00 0.00 C ATOM 6 CG MET A 1 -1.281 6.269 0.956 1.00 0.00 C ATOM 7 SD MET A 1 -0.518 5.606 2.451 1.00 0.00 S ATOM 8 CE MET A 1 -0.717 6.987 3.572 1.00 0.00 C ATOM 0 H1 MET A 1 -3.620 8.427 1.103 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.075 8.100 0.290 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.627 7.168 1.637 1.00 0.00 H new ATOM 0 HA MET A 1 -2.925 7.290 -0.777 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.181 5.683 1.746 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.698 4.802 0.310 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.687 5.977 0.090 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.269 7.358 0.999 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.072 6.624 4.537 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.241 7.490 3.704 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.441 7.689 3.159 1.00 0.00 H new ATOM 20 N TYR A 2 -4.375 5.985 -2.255 1.00 0.00 N ATOM 21 CA TYR A 2 -5.247 5.261 -3.172 1.00 0.00 C ATOM 22 C TYR A 2 -4.664 3.893 -3.510 1.00 0.00 C ATOM 23 O TYR A 2 -3.446 3.724 -3.570 1.00 0.00 O ATOM 24 CB TYR A 2 -5.457 6.070 -4.454 1.00 0.00 C ATOM 25 CG TYR A 2 -6.580 7.077 -4.360 1.00 0.00 C ATOM 26 CD1 TYR A 2 -6.708 7.903 -3.250 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.512 7.204 -5.383 1.00 0.00 C ATOM 28 CE1 TYR A 2 -7.733 8.825 -3.161 1.00 0.00 C ATOM 29 CE2 TYR A 2 -8.538 8.125 -5.302 1.00 0.00 C ATOM 30 CZ TYR A 2 -8.646 8.932 -4.189 1.00 0.00 C ATOM 31 OH TYR A 2 -9.667 9.851 -4.105 1.00 0.00 O ATOM 0 H TYR A 2 -3.643 6.530 -2.711 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.209 5.115 -2.681 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.532 6.592 -4.699 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.663 5.385 -5.276 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -5.994 7.823 -2.443 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.433 6.572 -6.255 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.819 9.459 -2.291 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.253 8.213 -6.107 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.221 9.799 -4.912 1.00 0.00 H new ATOM 41 N LYS A 3 -5.541 2.920 -3.726 1.00 0.00 N ATOM 42 CA LYS A 3 -5.117 1.562 -4.057 1.00 0.00 C ATOM 43 C LYS A 3 -4.236 1.555 -5.304 1.00 0.00 C ATOM 44 O LYS A 3 -3.356 0.707 -5.448 1.00 0.00 O ATOM 45 CB LYS A 3 -6.337 0.665 -4.273 1.00 0.00 C ATOM 46 CG LYS A 3 -5.985 -0.771 -4.624 1.00 0.00 C ATOM 47 CD LYS A 3 -7.194 -1.526 -5.154 1.00 0.00 C ATOM 48 CE LYS A 3 -6.794 -2.570 -6.184 1.00 0.00 C ATOM 49 NZ LYS A 3 -6.464 -1.954 -7.499 1.00 0.00 N ATOM 0 H LYS A 3 -6.552 3.045 -3.678 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.533 1.175 -3.222 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.945 0.670 -3.368 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.949 1.085 -5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.192 -0.780 -5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.596 -1.278 -3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.713 -2.010 -4.327 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.896 -0.822 -5.602 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.933 -3.129 -5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.607 -3.285 -6.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.792 -2.562 -8.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.333 -1.851 -8.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.037 -1.018 -7.347 1.00 0.00 H new ATOM 63 N LYS A 4 -4.481 2.502 -6.204 1.00 0.00 N ATOM 64 CA LYS A 4 -3.710 2.601 -7.438 1.00 0.00 C ATOM 65 C LYS A 4 -2.290 3.083 -7.157 1.00 0.00 C ATOM 66 O LYS A 4 -1.327 2.577 -7.732 1.00 0.00 O ATOM 67 CB LYS A 4 -4.398 3.552 -8.419 1.00 0.00 C ATOM 68 CG LYS A 4 -3.958 3.360 -9.862 1.00 0.00 C ATOM 69 CD LYS A 4 -4.013 4.665 -10.642 1.00 0.00 C ATOM 70 CE LYS A 4 -2.621 5.192 -10.950 1.00 0.00 C ATOM 71 NZ LYS A 4 -2.150 4.766 -12.297 1.00 0.00 N ATOM 0 H LYS A 4 -5.207 3.211 -6.102 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.656 1.607 -7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.477 3.409 -8.355 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.194 4.580 -8.119 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.942 2.965 -9.884 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.598 2.621 -10.343 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.558 4.510 -11.573 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.566 5.409 -10.069 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.625 6.281 -10.895 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.923 4.837 -10.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.197 5.146 -12.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.122 3.727 -12.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.802 5.127 -13.023 1.00 0.00 H new ATOM 85 N ASP A 5 -2.168 4.066 -6.270 1.00 0.00 N ATOM 86 CA ASP A 5 -0.866 4.618 -5.915 1.00 0.00 C ATOM 87 C ASP A 5 0.030 3.554 -5.287 1.00 0.00 C ATOM 88 O ASP A 5 1.164 3.351 -5.719 1.00 0.00 O ATOM 89 CB ASP A 5 -1.034 5.793 -4.949 1.00 0.00 C ATOM 90 CG ASP A 5 -1.573 7.033 -5.635 1.00 0.00 C ATOM 91 OD1 ASP A 5 -2.285 6.887 -6.652 1.00 0.00 O ATOM 92 OD2 ASP A 5 -1.284 8.148 -5.157 1.00 0.00 O ATOM 0 H ASP A 5 -2.955 4.496 -5.784 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.390 4.971 -6.830 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.709 5.504 -4.144 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.072 6.024 -4.491 1.00 0.00 H new ATOM 97 N VAL A 6 -0.486 2.880 -4.264 1.00 0.00 N ATOM 98 CA VAL A 6 0.258 1.843 -3.573 1.00 0.00 C ATOM 99 C VAL A 6 0.752 0.774 -4.543 1.00 0.00 C ATOM 100 O VAL A 6 1.919 0.381 -4.507 1.00 0.00 O ATOM 101 CB VAL A 6 -0.604 1.176 -2.486 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.278 0.432 -1.511 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.458 2.203 -1.756 1.00 0.00 C ATOM 0 H VAL A 6 -1.424 3.038 -3.896 1.00 0.00 H new ATOM 0 HA VAL A 6 1.118 2.325 -3.107 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.276 0.466 -2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.340 -0.037 -0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.841 -0.335 -2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.970 1.130 -1.041 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.056 1.703 -0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.812 2.943 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.118 2.699 -2.468 1.00 0.00 H new ATOM 113 N ILE A 7 -0.143 0.306 -5.408 1.00 0.00 N ATOM 114 CA ILE A 7 0.200 -0.719 -6.385 1.00 0.00 C ATOM 115 C ILE A 7 1.242 -0.206 -7.378 1.00 0.00 C ATOM 116 O ILE A 7 2.081 -0.967 -7.860 1.00 0.00 O ATOM 117 CB ILE A 7 -1.048 -1.196 -7.159 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.040 -1.863 -6.202 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.659 -2.155 -8.274 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.374 -2.180 -6.841 1.00 0.00 C ATOM 0 H ILE A 7 -1.112 0.622 -5.451 1.00 0.00 H new ATOM 0 HA ILE A 7 0.617 -1.560 -5.831 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.526 -0.327 -7.611 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.601 -2.785 -5.820 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.203 -1.209 -5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.554 -2.478 -8.805 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.014 -1.652 -8.969 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.157 -3.024 -7.848 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.027 -2.651 -6.106 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.834 -1.259 -7.198 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.223 -2.859 -7.680 1.00 0.00 H new ATOM 132 N ASP A 8 1.184 1.087 -7.676 1.00 0.00 N ATOM 133 CA ASP A 8 2.124 1.698 -8.605 1.00 0.00 C ATOM 134 C ASP A 8 3.468 1.932 -7.927 1.00 0.00 C ATOM 135 O ASP A 8 4.512 1.945 -8.579 1.00 0.00 O ATOM 136 CB ASP A 8 1.564 3.020 -9.137 1.00 0.00 C ATOM 137 CG ASP A 8 1.440 3.028 -10.648 1.00 0.00 C ATOM 138 OD1 ASP A 8 1.165 1.958 -11.226 1.00 0.00 O ATOM 139 OD2 ASP A 8 1.618 4.107 -11.252 1.00 0.00 O ATOM 0 H ASP A 8 0.496 1.731 -7.287 1.00 0.00 H new ATOM 0 HA ASP A 8 2.271 1.017 -9.443 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.585 3.201 -8.694 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.212 3.838 -8.824 1.00 0.00 H new ATOM 144 N HIS A 9 3.432 2.113 -6.611 1.00 0.00 N ATOM 145 CA HIS A 9 4.644 2.342 -5.841 1.00 0.00 C ATOM 146 C HIS A 9 5.307 1.019 -5.467 1.00 0.00 C ATOM 147 O HIS A 9 6.521 0.957 -5.264 1.00 0.00 O ATOM 148 CB HIS A 9 4.325 3.148 -4.578 1.00 0.00 C ATOM 149 CG HIS A 9 5.504 3.343 -3.674 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.044 4.581 -3.396 1.00 0.00 N ATOM 151 CD2 HIS A 9 6.246 2.447 -2.980 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.068 4.440 -2.573 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.210 3.154 -2.304 1.00 0.00 N ATOM 0 H HIS A 9 2.575 2.105 -6.057 1.00 0.00 H new ATOM 0 HA HIS A 9 5.339 2.912 -6.458 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.936 4.124 -4.869 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.534 2.642 -4.025 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.106 1.376 -2.962 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.683 5.239 -2.186 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.921 2.752 -1.693 1.00 0.00 H new ATOM 162 N PHE A 10 4.505 -0.036 -5.378 1.00 0.00 N ATOM 163 CA PHE A 10 5.013 -1.356 -5.027 1.00 0.00 C ATOM 164 C PHE A 10 5.365 -2.156 -6.278 1.00 0.00 C ATOM 165 O PHE A 10 6.455 -2.717 -6.381 1.00 0.00 O ATOM 166 CB PHE A 10 3.979 -2.119 -4.196 1.00 0.00 C ATOM 167 CG PHE A 10 3.915 -1.677 -2.763 1.00 0.00 C ATOM 168 CD1 PHE A 10 3.852 -0.331 -2.442 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.917 -2.608 -1.737 1.00 0.00 C ATOM 170 CE1 PHE A 10 3.790 0.080 -1.125 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.856 -2.204 -0.416 1.00 0.00 C ATOM 172 CZ PHE A 10 3.793 -0.858 -0.110 1.00 0.00 C ATOM 0 H PHE A 10 3.499 -0.002 -5.544 1.00 0.00 H new ATOM 0 HA PHE A 10 5.919 -1.222 -4.436 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.996 -1.994 -4.650 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.212 -3.183 -4.229 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.851 0.406 -3.231 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.967 -3.661 -1.972 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.739 1.133 -0.889 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.858 -2.939 0.375 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.746 -0.539 0.921 1.00 0.00 H new ATOM 182 N GLY A 11 4.431 -2.204 -7.223 1.00 0.00 N ATOM 183 CA GLY A 11 4.657 -2.939 -8.453 1.00 0.00 C ATOM 184 C GLY A 11 3.673 -4.079 -8.635 1.00 0.00 C ATOM 185 O GLY A 11 3.367 -4.471 -9.761 1.00 0.00 O ATOM 0 H GLY A 11 3.522 -1.747 -7.158 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.579 -2.257 -9.300 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.672 -3.335 -8.455 1.00 0.00 H new ATOM 189 N THR A 12 3.177 -4.612 -7.522 1.00 0.00 N ATOM 190 CA THR A 12 2.220 -5.712 -7.561 1.00 0.00 C ATOM 191 C THR A 12 1.446 -5.804 -6.250 1.00 0.00 C ATOM 192 O THR A 12 1.892 -5.300 -5.219 1.00 0.00 O ATOM 193 CB THR A 12 2.941 -7.033 -7.837 1.00 0.00 C ATOM 194 OG1 THR A 12 4.244 -7.017 -7.280 1.00 0.00 O ATOM 195 CG2 THR A 12 3.077 -7.345 -9.311 1.00 0.00 C ATOM 0 H THR A 12 3.422 -4.300 -6.582 1.00 0.00 H new ATOM 0 HA THR A 12 1.512 -5.518 -8.367 1.00 0.00 H new ATOM 0 HB THR A 12 2.322 -7.802 -7.376 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.689 -7.870 -7.465 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.597 -8.295 -9.435 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.087 -7.412 -9.762 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.645 -6.553 -9.800 1.00 0.00 H new ATOM 203 N GLN A 13 0.286 -6.452 -6.296 1.00 0.00 N ATOM 204 CA GLN A 13 -0.549 -6.608 -5.110 1.00 0.00 C ATOM 205 C GLN A 13 0.130 -7.505 -4.080 1.00 0.00 C ATOM 206 O GLN A 13 0.108 -7.219 -2.883 1.00 0.00 O ATOM 207 CB GLN A 13 -1.912 -7.189 -5.491 1.00 0.00 C ATOM 208 CG GLN A 13 -1.824 -8.495 -6.264 1.00 0.00 C ATOM 209 CD GLN A 13 -3.184 -9.122 -6.501 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.377 -10.317 -6.273 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.135 -8.319 -6.963 1.00 0.00 N ATOM 0 H GLN A 13 -0.097 -6.877 -7.141 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.694 -5.623 -4.667 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.494 -7.352 -4.584 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.454 -6.458 -6.091 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.339 -8.314 -7.223 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.195 -9.196 -5.716 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.931 -7.335 -7.138 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.069 -8.686 -7.143 1.00 0.00 H new ATOM 220 N ARG A 14 0.735 -8.589 -4.554 1.00 0.00 N ATOM 221 CA ARG A 14 1.422 -9.529 -3.673 1.00 0.00 C ATOM 222 C ARG A 14 2.527 -8.832 -2.885 1.00 0.00 C ATOM 223 O ARG A 14 2.851 -9.231 -1.767 1.00 0.00 O ATOM 224 CB ARG A 14 2.011 -10.683 -4.486 1.00 0.00 C ATOM 225 CG ARG A 14 1.935 -12.026 -3.778 1.00 0.00 C ATOM 226 CD ARG A 14 2.540 -13.135 -4.623 1.00 0.00 C ATOM 227 NE ARG A 14 1.875 -13.261 -5.919 1.00 0.00 N ATOM 228 CZ ARG A 14 2.163 -14.206 -6.810 1.00 0.00 C ATOM 229 NH1 ARG A 14 3.099 -15.110 -6.553 1.00 0.00 N ATOM 230 NH2 ARG A 14 1.510 -14.247 -7.964 1.00 0.00 N ATOM 0 H ARG A 14 0.764 -8.839 -5.542 1.00 0.00 H new ATOM 0 HA ARG A 14 0.692 -9.924 -2.966 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.484 -10.753 -5.437 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.053 -10.461 -4.715 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.460 -11.966 -2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.895 -12.263 -3.555 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.600 -12.936 -4.778 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.468 -14.080 -4.085 1.00 0.00 H new ATOM 0 HE ARG A 14 1.148 -12.585 -6.154 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.604 -15.084 -5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.314 -15.831 -7.241 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.789 -13.555 -8.167 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.729 -14.971 -8.649 1.00 0.00 H new ATOM 244 N ALA A 15 3.100 -7.789 -3.475 1.00 0.00 N ATOM 245 CA ALA A 15 4.169 -7.036 -2.830 1.00 0.00 C ATOM 246 C ALA A 15 3.651 -6.279 -1.612 1.00 0.00 C ATOM 247 O ALA A 15 4.337 -6.178 -0.594 1.00 0.00 O ATOM 248 CB ALA A 15 4.808 -6.073 -3.818 1.00 0.00 C ATOM 0 H ALA A 15 2.842 -7.445 -4.400 1.00 0.00 H new ATOM 0 HA ALA A 15 4.924 -7.745 -2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.604 -5.518 -3.322 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.224 -6.633 -4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.055 -5.376 -4.186 1.00 0.00 H new ATOM 254 N VAL A 16 2.437 -5.749 -1.721 1.00 0.00 N ATOM 255 CA VAL A 16 1.829 -5.001 -0.626 1.00 0.00 C ATOM 256 C VAL A 16 1.338 -5.943 0.469 1.00 0.00 C ATOM 257 O VAL A 16 1.381 -5.611 1.654 1.00 0.00 O ATOM 258 CB VAL A 16 0.645 -4.117 -1.096 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.788 -2.713 -0.541 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.543 -4.073 -2.616 1.00 0.00 C ATOM 0 H VAL A 16 1.855 -5.823 -2.556 1.00 0.00 H new ATOM 0 HA VAL A 16 2.609 -4.348 -0.234 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.273 -4.564 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.049 -2.102 -0.878 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.794 -2.751 0.548 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.722 -2.276 -0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.298 -3.444 -2.906 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.463 -3.662 -3.031 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.391 -5.082 -3.000 1.00 0.00 H new ATOM 270 N ALA A 17 0.873 -7.122 0.065 1.00 0.00 N ATOM 271 CA ALA A 17 0.375 -8.111 1.011 1.00 0.00 C ATOM 272 C ALA A 17 1.479 -8.572 1.957 1.00 0.00 C ATOM 273 O ALA A 17 1.214 -8.960 3.095 1.00 0.00 O ATOM 274 CB ALA A 17 -0.218 -9.299 0.266 1.00 0.00 C ATOM 0 H ALA A 17 0.831 -7.414 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.407 -7.645 1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.587 -10.031 0.984 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.042 -8.960 -0.362 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.549 -9.757 -0.358 1.00 0.00 H new ATOM 280 N LYS A 18 2.718 -8.531 1.479 1.00 0.00 N ATOM 281 CA LYS A 18 3.863 -8.945 2.283 1.00 0.00 C ATOM 282 C LYS A 18 4.384 -7.788 3.129 1.00 0.00 C ATOM 283 O LYS A 18 4.910 -7.993 4.223 1.00 0.00 O ATOM 284 CB LYS A 18 4.979 -9.480 1.381 1.00 0.00 C ATOM 285 CG LYS A 18 5.618 -10.759 1.897 1.00 0.00 C ATOM 286 CD LYS A 18 6.643 -11.304 0.917 1.00 0.00 C ATOM 287 CE LYS A 18 6.014 -11.631 -0.427 1.00 0.00 C ATOM 288 NZ LYS A 18 6.354 -10.617 -1.463 1.00 0.00 N ATOM 0 H LYS A 18 2.955 -8.215 0.539 1.00 0.00 H new ATOM 0 HA LYS A 18 3.536 -9.739 2.954 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.574 -9.662 0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.749 -8.715 1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.097 -10.566 2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.846 -11.508 2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.439 -10.573 0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.103 -12.201 1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.352 -12.613 -0.756 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.931 -11.687 -0.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.787 -10.790 -2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.148 -9.665 -1.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.365 -10.686 -1.698 1.00 0.00 H new ATOM 302 N ALA A 19 4.234 -6.571 2.616 1.00 0.00 N ATOM 303 CA ALA A 19 4.690 -5.381 3.326 1.00 0.00 C ATOM 304 C ALA A 19 3.875 -5.150 4.593 1.00 0.00 C ATOM 305 O ALA A 19 4.429 -5.013 5.683 1.00 0.00 O ATOM 306 CB ALA A 19 4.613 -4.163 2.416 1.00 0.00 C ATOM 0 H ALA A 19 3.801 -6.383 1.712 1.00 0.00 H new ATOM 0 HA ALA A 19 5.728 -5.538 3.619 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.956 -3.282 2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.246 -4.321 1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.582 -4.013 2.095 1.00 0.00 H new ATOM 312 N LEU A 20 2.555 -5.106 4.442 1.00 0.00 N ATOM 313 CA LEU A 20 1.664 -4.890 5.577 1.00 0.00 C ATOM 314 C LEU A 20 1.457 -6.182 6.361 1.00 0.00 C ATOM 315 O LEU A 20 1.282 -6.158 7.579 1.00 0.00 O ATOM 316 CB LEU A 20 0.316 -4.349 5.096 1.00 0.00 C ATOM 317 CG LEU A 20 0.397 -3.127 4.180 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.843 -3.034 3.304 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.570 -1.858 5.000 1.00 0.00 C ATOM 0 H LEU A 20 2.079 -5.217 3.547 1.00 0.00 H new ATOM 0 HA LEU A 20 2.128 -4.157 6.238 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.210 -5.145 4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.286 -4.091 5.967 1.00 0.00 H new ATOM 0 HG LEU A 20 1.266 -3.238 3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.768 -2.159 2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.923 -3.931 2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.728 -2.945 3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.626 -0.998 4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.280 -1.741 5.672 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.488 -1.924 5.584 1.00 0.00 H new ATOM 331 N GLY A 21 1.479 -7.308 5.656 1.00 0.00 N ATOM 332 CA GLY A 21 1.292 -8.593 6.303 1.00 0.00 C ATOM 333 C GLY A 21 -0.080 -9.183 6.036 1.00 0.00 C ATOM 334 O GLY A 21 -0.597 -9.956 6.844 1.00 0.00 O ATOM 0 H GLY A 21 1.623 -7.353 4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.057 -9.287 5.954 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.432 -8.479 7.378 1.00 0.00 H new ATOM 338 N ILE A 22 -0.669 -8.818 4.903 1.00 0.00 N ATOM 339 CA ILE A 22 -1.988 -9.318 4.533 1.00 0.00 C ATOM 340 C ILE A 22 -1.913 -10.199 3.290 1.00 0.00 C ATOM 341 O ILE A 22 -0.834 -10.422 2.740 1.00 0.00 O ATOM 342 CB ILE A 22 -2.975 -8.163 4.270 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.440 -7.249 3.166 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.218 -7.373 5.548 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.378 -6.116 2.813 1.00 0.00 C ATOM 0 H ILE A 22 -0.255 -8.178 4.225 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.349 -9.910 5.375 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.925 -8.583 3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.483 -6.833 3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.250 -7.844 2.273 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.917 -6.561 5.347 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.637 -8.032 6.309 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.275 -6.960 5.905 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.934 -5.509 2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.327 -6.524 2.467 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.549 -5.497 3.694 1.00 0.00 H new ATOM 357 N SER A 23 -3.065 -10.697 2.853 1.00 0.00 N ATOM 358 CA SER A 23 -3.128 -11.553 1.676 1.00 0.00 C ATOM 359 C SER A 23 -3.390 -10.730 0.419 1.00 0.00 C ATOM 360 O SER A 23 -3.815 -9.578 0.497 1.00 0.00 O ATOM 361 CB SER A 23 -4.222 -12.609 1.845 1.00 0.00 C ATOM 362 OG SER A 23 -3.920 -13.491 2.913 1.00 0.00 O ATOM 0 H SER A 23 -3.967 -10.522 3.297 1.00 0.00 H new ATOM 0 HA SER A 23 -2.165 -12.052 1.568 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.178 -12.120 2.033 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.330 -13.176 0.920 1.00 0.00 H new ATOM 0 HG SER A 23 -4.635 -14.155 3.001 1.00 0.00 H new ATOM 368 N ASP A 24 -3.134 -11.331 -0.739 1.00 0.00 N ATOM 369 CA ASP A 24 -3.342 -10.654 -2.014 1.00 0.00 C ATOM 370 C ASP A 24 -4.799 -10.229 -2.174 1.00 0.00 C ATOM 371 O ASP A 24 -5.096 -9.220 -2.815 1.00 0.00 O ATOM 372 CB ASP A 24 -2.936 -11.567 -3.173 1.00 0.00 C ATOM 373 CG ASP A 24 -1.531 -12.110 -3.017 1.00 0.00 C ATOM 374 OD1 ASP A 24 -0.746 -11.512 -2.250 1.00 0.00 O ATOM 375 OD2 ASP A 24 -1.214 -13.133 -3.657 1.00 0.00 O ATOM 0 H ASP A 24 -2.782 -12.285 -0.820 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.718 -9.761 -2.028 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.638 -12.398 -3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.007 -11.014 -4.109 1.00 0.00 H new ATOM 380 N ALA A 25 -5.705 -11.003 -1.583 1.00 0.00 N ATOM 381 CA ALA A 25 -7.130 -10.706 -1.660 1.00 0.00 C ATOM 382 C ALA A 25 -7.446 -9.364 -1.010 1.00 0.00 C ATOM 383 O ALA A 25 -8.158 -8.539 -1.582 1.00 0.00 O ATOM 384 CB ALA A 25 -7.933 -11.816 -1.001 1.00 0.00 C ATOM 0 H ALA A 25 -5.477 -11.840 -1.046 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.409 -10.644 -2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.996 -11.583 -1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.737 -12.759 -1.511 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.643 -11.903 0.046 1.00 0.00 H new ATOM 390 N ALA A 26 -6.911 -9.151 0.189 1.00 0.00 N ATOM 391 CA ALA A 26 -7.137 -7.908 0.916 1.00 0.00 C ATOM 392 C ALA A 26 -6.659 -6.705 0.109 1.00 0.00 C ATOM 393 O ALA A 26 -7.278 -5.641 0.136 1.00 0.00 O ATOM 394 CB ALA A 26 -6.438 -7.952 2.266 1.00 0.00 C ATOM 0 H ALA A 26 -6.319 -9.823 0.676 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.210 -7.800 1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.615 -7.017 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.830 -8.783 2.852 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.367 -8.087 2.117 1.00 0.00 H new ATOM 400 N VAL A 27 -5.553 -6.881 -0.607 1.00 0.00 N ATOM 401 CA VAL A 27 -4.991 -5.812 -1.421 1.00 0.00 C ATOM 402 C VAL A 27 -5.878 -5.520 -2.628 1.00 0.00 C ATOM 403 O VAL A 27 -6.123 -4.362 -2.966 1.00 0.00 O ATOM 404 CB VAL A 27 -3.573 -6.165 -1.910 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.974 -5.011 -2.701 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.682 -6.532 -0.733 1.00 0.00 C ATOM 0 H VAL A 27 -5.029 -7.755 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.937 -4.925 -0.790 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.641 -7.029 -2.571 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.973 -5.281 -3.037 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.602 -4.798 -3.566 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.918 -4.126 -2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.684 -6.779 -1.095 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.620 -5.688 -0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.102 -7.393 -0.213 1.00 0.00 H new ATOM 416 N SER A 28 -6.354 -6.578 -3.276 1.00 0.00 N ATOM 417 CA SER A 28 -7.214 -6.433 -4.446 1.00 0.00 C ATOM 418 C SER A 28 -8.591 -5.916 -4.047 1.00 0.00 C ATOM 419 O SER A 28 -9.245 -5.206 -4.811 1.00 0.00 O ATOM 420 CB SER A 28 -7.349 -7.771 -5.174 1.00 0.00 C ATOM 421 OG SER A 28 -7.281 -8.857 -4.265 1.00 0.00 O ATOM 0 H SER A 28 -6.160 -7.544 -3.012 1.00 0.00 H new ATOM 0 HA SER A 28 -6.754 -5.708 -5.117 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.297 -7.802 -5.712 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.558 -7.865 -5.918 1.00 0.00 H new ATOM 0 HG SER A 28 -6.343 -9.059 -4.066 1.00 0.00 H new ATOM 427 N GLN A 29 -9.028 -6.278 -2.844 1.00 0.00 N ATOM 428 CA GLN A 29 -10.320 -5.851 -2.341 1.00 0.00 C ATOM 429 C GLN A 29 -10.330 -4.357 -2.017 1.00 0.00 C ATOM 430 O GLN A 29 -11.390 -3.746 -1.882 1.00 0.00 O ATOM 431 CB GLN A 29 -10.700 -6.660 -1.097 1.00 0.00 C ATOM 432 CG GLN A 29 -11.960 -7.499 -1.277 1.00 0.00 C ATOM 433 CD GLN A 29 -11.640 -8.954 -1.579 1.00 0.00 C ATOM 434 OE1 GLN A 29 -11.700 -9.386 -2.729 1.00 0.00 O ATOM 435 NE2 GLN A 29 -11.310 -9.714 -0.542 1.00 0.00 N ATOM 0 H GLN A 29 -8.500 -6.868 -2.201 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.056 -6.030 -3.125 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.871 -7.317 -0.833 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.845 -5.977 -0.260 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.565 -7.442 -0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.559 -7.084 -2.088 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.273 -9.311 0.394 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.093 -10.701 -0.682 1.00 0.00 H new ATOM 444 N TRP A 30 -9.143 -3.773 -1.887 1.00 0.00 N ATOM 445 CA TRP A 30 -9.015 -2.353 -1.575 1.00 0.00 C ATOM 446 C TRP A 30 -9.832 -1.502 -2.544 1.00 0.00 C ATOM 447 O TRP A 30 -10.020 -1.873 -3.701 1.00 0.00 O ATOM 448 CB TRP A 30 -7.546 -1.929 -1.624 1.00 0.00 C ATOM 449 CG TRP A 30 -6.770 -2.303 -0.398 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.276 -2.714 0.803 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.346 -2.300 -0.254 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.252 -2.965 1.684 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.058 -2.718 1.059 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.285 -1.984 -1.107 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.754 -2.830 1.537 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -2.992 -2.095 -0.632 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.736 -2.514 0.679 1.00 0.00 C ATOM 0 H TRP A 30 -8.254 -4.262 -1.993 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.401 -2.195 -0.568 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.074 -2.385 -2.495 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.493 -0.849 -1.761 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.327 -2.825 1.027 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.363 -3.283 2.647 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.472 -1.659 -2.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.554 -3.154 2.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.165 -1.854 -1.283 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.714 -2.589 1.020 1.00 0.00 H new ATOM 468 N LYS A 31 -10.300 -0.356 -2.062 1.00 0.00 N ATOM 469 CA LYS A 31 -11.090 0.553 -2.881 1.00 0.00 C ATOM 470 C LYS A 31 -10.300 1.822 -3.192 1.00 0.00 C ATOM 471 O LYS A 31 -9.084 1.857 -3.035 1.00 0.00 O ATOM 472 CB LYS A 31 -12.400 0.907 -2.167 1.00 0.00 C ATOM 473 CG LYS A 31 -13.090 -0.291 -1.542 1.00 0.00 C ATOM 474 CD LYS A 31 -14.370 0.119 -0.820 1.00 0.00 C ATOM 475 CE LYS A 31 -15.570 0.082 -1.748 1.00 0.00 C ATOM 476 NZ LYS A 31 -16.850 0.241 -1.005 1.00 0.00 N ATOM 0 H LYS A 31 -10.145 -0.035 -1.106 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.324 0.054 -3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.194 1.644 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.078 1.376 -2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -13.325 -1.022 -2.316 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -12.413 -0.777 -0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.542 -0.548 0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -14.254 1.124 -0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -15.480 0.875 -2.490 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -15.580 -0.863 -2.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.646 0.210 -1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.948 -0.530 -0.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.851 1.154 -0.507 1.00 0.00 H new ATOM 490 N GLU A 32 -11.000 2.864 -3.632 1.00 0.00 N ATOM 491 CA GLU A 32 -10.360 4.134 -3.962 1.00 0.00 C ATOM 492 C GLU A 32 -9.439 4.591 -2.836 1.00 0.00 C ATOM 493 O GLU A 32 -8.460 5.297 -3.074 1.00 0.00 O ATOM 494 CB GLU A 32 -11.420 5.206 -4.235 1.00 0.00 C ATOM 495 CG GLU A 32 -11.740 5.382 -5.711 1.00 0.00 C ATOM 496 CD GLU A 32 -12.720 4.347 -6.225 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.650 3.986 -5.473 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.560 3.896 -7.378 1.00 0.00 O ATOM 0 H GLU A 32 -12.011 2.854 -3.768 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.759 3.986 -4.859 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.334 4.945 -3.702 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.075 6.158 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.152 6.378 -5.873 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -10.817 5.321 -6.288 1.00 0.00 H new ATOM 505 N VAL A 33 -9.755 4.179 -1.612 1.00 0.00 N ATOM 506 CA VAL A 33 -8.952 4.543 -0.452 1.00 0.00 C ATOM 507 C VAL A 33 -8.703 3.331 0.442 1.00 0.00 C ATOM 508 O VAL A 33 -9.636 2.771 1.018 1.00 0.00 O ATOM 509 CB VAL A 33 -9.630 5.648 0.378 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.697 6.148 1.471 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.070 6.794 -0.521 1.00 0.00 C ATOM 0 H VAL A 33 -10.562 3.593 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.000 4.917 -0.830 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.515 5.227 0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.195 6.928 2.046 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.435 5.322 2.132 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.791 6.552 1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.547 7.567 0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.201 7.214 -1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.778 6.424 -1.263 1.00 0.00 H new ATOM 521 N ILE A 34 -7.440 2.933 0.553 1.00 0.00 N ATOM 522 CA ILE A 34 -7.066 1.788 1.377 1.00 0.00 C ATOM 523 C ILE A 34 -7.542 1.969 2.818 1.00 0.00 C ATOM 524 O ILE A 34 -7.831 3.085 3.247 1.00 0.00 O ATOM 525 CB ILE A 34 -5.541 1.572 1.374 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.821 2.855 1.791 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.072 1.118 0.001 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.326 2.686 1.943 1.00 0.00 C ATOM 0 H ILE A 34 -6.657 3.387 0.082 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.551 0.913 0.945 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.299 0.791 2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.017 3.630 1.050 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.237 3.205 2.736 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.992 0.970 0.016 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.563 0.181 -0.260 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.324 1.878 -0.739 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.881 3.636 2.240 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.120 1.934 2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.898 2.366 0.993 1.00 0.00 H new ATOM 540 N PRO A 35 -7.632 0.867 3.585 1.00 0.00 N ATOM 541 CA PRO A 35 -8.078 0.915 4.981 1.00 0.00 C ATOM 542 C PRO A 35 -7.364 1.996 5.788 1.00 0.00 C ATOM 543 O PRO A 35 -6.382 2.580 5.329 1.00 0.00 O ATOM 544 CB PRO A 35 -7.723 -0.474 5.510 1.00 0.00 C ATOM 545 CG PRO A 35 -7.774 -1.354 4.309 1.00 0.00 C ATOM 546 CD PRO A 35 -7.310 -0.507 3.155 1.00 0.00 C ATOM 0 HA PRO A 35 -9.137 1.161 5.062 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.734 -0.484 5.968 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.430 -0.801 6.272 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.132 -2.226 4.436 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.785 -1.725 4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.243 -0.630 2.970 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.826 -0.770 2.231 1.00 0.00 H new ATOM 554 N GLU A 36 -7.868 2.261 6.988 1.00 0.00 N ATOM 555 CA GLU A 36 -7.286 3.276 7.858 1.00 0.00 C ATOM 556 C GLU A 36 -5.958 2.805 8.448 1.00 0.00 C ATOM 557 O GLU A 36 -4.983 3.554 8.481 1.00 0.00 O ATOM 558 CB GLU A 36 -8.261 3.623 8.986 1.00 0.00 C ATOM 559 CG GLU A 36 -7.743 4.695 9.932 1.00 0.00 C ATOM 560 CD GLU A 36 -8.443 4.674 11.276 1.00 0.00 C ATOM 561 OE1 GLU A 36 -9.606 4.221 11.333 1.00 0.00 O ATOM 562 OE2 GLU A 36 -7.829 5.110 12.273 1.00 0.00 O ATOM 0 H GLU A 36 -8.680 1.786 7.381 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.095 4.165 7.256 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.202 3.959 8.551 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.478 2.721 9.557 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.672 4.556 10.082 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.876 5.675 9.473 1.00 0.00 H new ATOM 569 N LYS A 37 -5.930 1.563 8.919 1.00 0.00 N ATOM 570 CA LYS A 37 -4.723 0.999 9.515 1.00 0.00 C ATOM 571 C LYS A 37 -3.748 0.500 8.449 1.00 0.00 C ATOM 572 O LYS A 37 -2.584 0.230 8.743 1.00 0.00 O ATOM 573 CB LYS A 37 -5.085 -0.145 10.464 1.00 0.00 C ATOM 574 CG LYS A 37 -5.711 -1.341 9.764 1.00 0.00 C ATOM 575 CD LYS A 37 -7.224 -1.354 9.924 1.00 0.00 C ATOM 576 CE LYS A 37 -7.928 -1.500 8.583 1.00 0.00 C ATOM 577 NZ LYS A 37 -9.101 -2.410 8.667 1.00 0.00 N ATOM 0 H LYS A 37 -6.728 0.928 8.900 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.231 1.794 10.076 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.186 -0.470 10.987 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.777 0.226 11.220 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.457 -1.317 8.704 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.293 -2.262 10.172 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.514 -2.175 10.579 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.547 -0.432 10.407 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.254 -0.520 8.236 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.224 -1.883 7.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.552 -2.482 7.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.788 -3.353 8.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.785 -2.032 9.353 1.00 0.00 H new ATOM 591 N ASP A 38 -4.224 0.378 7.212 1.00 0.00 N ATOM 592 CA ASP A 38 -3.379 -0.090 6.120 1.00 0.00 C ATOM 593 C ASP A 38 -2.496 1.037 5.596 1.00 0.00 C ATOM 594 O ASP A 38 -1.287 0.870 5.443 1.00 0.00 O ATOM 595 CB ASP A 38 -4.239 -0.652 4.985 1.00 0.00 C ATOM 596 CG ASP A 38 -4.687 -2.076 5.250 1.00 0.00 C ATOM 597 OD1 ASP A 38 -4.766 -2.462 6.435 1.00 0.00 O ATOM 598 OD2 ASP A 38 -4.959 -2.804 4.272 1.00 0.00 O ATOM 0 H ASP A 38 -5.184 0.595 6.943 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.736 -0.882 6.504 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.115 -0.018 4.848 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.673 -0.619 4.054 1.00 0.00 H new ATOM 603 N ALA A 39 -3.108 2.186 5.330 1.00 0.00 N ATOM 604 CA ALA A 39 -2.374 3.341 4.830 1.00 0.00 C ATOM 605 C ALA A 39 -1.345 3.816 5.850 1.00 0.00 C ATOM 606 O ALA A 39 -0.319 4.393 5.488 1.00 0.00 O ATOM 607 CB ALA A 39 -3.335 4.468 4.481 1.00 0.00 C ATOM 0 H ALA A 39 -4.109 2.341 5.452 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.843 3.042 3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.772 5.324 4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.030 4.129 3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.892 4.760 5.371 1.00 0.00 H new ATOM 613 N TYR A 40 -1.627 3.573 7.126 1.00 0.00 N ATOM 614 CA TYR A 40 -0.726 3.976 8.197 1.00 0.00 C ATOM 615 C TYR A 40 0.618 3.260 8.078 1.00 0.00 C ATOM 616 O TYR A 40 1.668 3.899 8.012 1.00 0.00 O ATOM 617 CB TYR A 40 -1.359 3.680 9.559 1.00 0.00 C ATOM 618 CG TYR A 40 -0.475 4.048 10.729 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.363 5.364 11.152 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.245 3.075 11.411 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.443 5.704 12.221 1.00 0.00 C ATOM 622 CE2 TYR A 40 1.054 3.407 12.482 1.00 0.00 C ATOM 623 CZ TYR A 40 1.149 4.722 12.882 1.00 0.00 C ATOM 624 OH TYR A 40 1.953 5.057 13.949 1.00 0.00 O ATOM 0 H TYR A 40 -2.473 3.099 7.442 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.552 5.048 8.110 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.300 4.225 9.639 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.600 2.618 9.616 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.915 6.136 10.637 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.172 2.043 11.100 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.520 6.734 12.537 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.608 2.640 13.002 1.00 0.00 H new ATOM 0 HH TYR A 40 2.379 4.249 14.304 1.00 0.00 H new ATOM 634 N ARG A 41 0.575 1.931 8.054 1.00 0.00 N ATOM 635 CA ARG A 41 1.790 1.130 7.945 1.00 0.00 C ATOM 636 C ARG A 41 2.513 1.409 6.632 1.00 0.00 C ATOM 637 O ARG A 41 3.740 1.324 6.557 1.00 0.00 O ATOM 638 CB ARG A 41 1.453 -0.359 8.046 1.00 0.00 C ATOM 639 CG ARG A 41 0.607 -0.712 9.259 1.00 0.00 C ATOM 640 CD ARG A 41 0.364 -2.211 9.348 1.00 0.00 C ATOM 641 NE ARG A 41 0.174 -2.653 10.729 1.00 0.00 N ATOM 642 CZ ARG A 41 -0.980 -2.559 11.385 1.00 0.00 C ATOM 643 NH1 ARG A 41 -2.048 -2.036 10.796 1.00 0.00 N ATOM 644 NH2 ARG A 41 -1.067 -2.989 12.637 1.00 0.00 N ATOM 0 H ARG A 41 -0.286 1.387 8.108 1.00 0.00 H new ATOM 0 HA ARG A 41 2.450 1.405 8.767 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.924 -0.665 7.143 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.380 -0.931 8.082 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.106 -0.368 10.165 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.348 -0.190 9.203 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.516 -2.471 8.759 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.209 -2.742 8.910 1.00 0.00 H new ATOM 0 HE ARG A 41 0.973 -3.057 11.218 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.988 -1.703 9.834 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.929 -1.967 11.305 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.250 -3.391 13.096 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.951 -2.917 13.141 1.00 0.00 H new ATOM 658 N LEU A 42 1.747 1.740 5.597 1.00 0.00 N ATOM 659 CA LEU A 42 2.315 2.028 4.286 1.00 0.00 C ATOM 660 C LEU A 42 3.335 3.161 4.365 1.00 0.00 C ATOM 661 O LEU A 42 4.440 3.053 3.835 1.00 0.00 O ATOM 662 CB LEU A 42 1.207 2.393 3.295 1.00 0.00 C ATOM 663 CG LEU A 42 0.565 1.207 2.574 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.468 1.688 1.567 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.628 0.361 1.888 1.00 0.00 C ATOM 0 H LEU A 42 0.731 1.815 5.642 1.00 0.00 H new ATOM 0 HA LEU A 42 2.826 1.130 3.938 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.429 2.938 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.618 3.073 2.549 1.00 0.00 H new ATOM 0 HG LEU A 42 0.058 0.588 3.315 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.913 0.829 1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.246 2.250 2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.014 2.330 0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.153 -0.478 1.380 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.164 0.970 1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.330 -0.015 2.632 1.00 0.00 H new ATOM 677 N GLU A 43 2.953 4.249 5.027 1.00 0.00 N ATOM 678 CA GLU A 43 3.833 5.406 5.174 1.00 0.00 C ATOM 679 C GLU A 43 5.195 5.002 5.733 1.00 0.00 C ATOM 680 O GLU A 43 6.207 5.642 5.448 1.00 0.00 O ATOM 681 CB GLU A 43 3.186 6.451 6.086 1.00 0.00 C ATOM 682 CG GLU A 43 3.952 7.762 6.148 1.00 0.00 C ATOM 683 CD GLU A 43 3.542 8.620 7.328 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.404 8.460 7.812 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.363 9.453 7.771 1.00 0.00 O ATOM 0 H GLU A 43 2.041 4.355 5.470 1.00 0.00 H new ATOM 0 HA GLU A 43 3.986 5.836 4.184 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.172 6.648 5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.102 6.041 7.092 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.020 7.552 6.209 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.789 8.318 5.225 1.00 0.00 H new ATOM 692 N ILE A 44 5.214 3.938 6.530 1.00 0.00 N ATOM 693 CA ILE A 44 6.453 3.454 7.126 1.00 0.00 C ATOM 694 C ILE A 44 7.176 2.493 6.187 1.00 0.00 C ATOM 695 O ILE A 44 8.390 2.582 6.003 1.00 0.00 O ATOM 696 CB ILE A 44 6.188 2.746 8.466 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.334 3.644 9.371 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.509 2.379 9.135 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.575 3.444 10.853 1.00 0.00 C ATOM 0 H ILE A 44 4.386 3.396 6.777 1.00 0.00 H new ATOM 0 HA ILE A 44 7.084 4.325 7.302 1.00 0.00 H new ATOM 0 HB ILE A 44 5.636 1.824 8.286 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.532 4.686 9.120 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.281 3.459 9.158 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.310 1.878 10.083 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.074 1.712 8.484 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.088 3.284 9.317 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.932 4.117 11.420 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.349 2.412 11.122 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.618 3.659 11.084 1.00 0.00 H new ATOM 711 N VAL A 45 6.419 1.574 5.598 1.00 0.00 N ATOM 712 CA VAL A 45 6.979 0.592 4.679 1.00 0.00 C ATOM 713 C VAL A 45 7.579 1.266 3.449 1.00 0.00 C ATOM 714 O VAL A 45 8.621 0.852 2.941 1.00 0.00 O ATOM 715 CB VAL A 45 5.907 -0.431 4.243 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.214 -0.005 2.953 1.00 0.00 C ATOM 717 CG2 VAL A 45 6.519 -1.816 4.096 1.00 0.00 C ATOM 0 H VAL A 45 5.413 1.489 5.742 1.00 0.00 H new ATOM 0 HA VAL A 45 7.773 0.066 5.209 1.00 0.00 H new ATOM 0 HB VAL A 45 5.148 -0.468 5.024 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.467 -0.750 2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.728 0.959 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.951 0.080 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.749 -2.523 3.788 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.307 -1.788 3.343 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.940 -2.131 5.051 1.00 0.00 H new ATOM 727 N THR A 46 6.903 2.304 2.974 1.00 0.00 N ATOM 728 CA THR A 46 7.349 3.043 1.800 1.00 0.00 C ATOM 729 C THR A 46 8.465 4.033 2.141 1.00 0.00 C ATOM 730 O THR A 46 8.920 4.783 1.277 1.00 0.00 O ATOM 731 CB THR A 46 6.169 3.786 1.178 1.00 0.00 C ATOM 732 OG1 THR A 46 5.473 4.533 2.159 1.00 0.00 O ATOM 733 CG2 THR A 46 5.171 2.869 0.502 1.00 0.00 C ATOM 0 H THR A 46 6.039 2.655 3.387 1.00 0.00 H new ATOM 0 HA THR A 46 7.751 2.323 1.087 1.00 0.00 H new ATOM 0 HB THR A 46 6.606 4.439 0.422 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.791 3.968 2.578 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.359 3.462 0.082 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.667 2.316 -0.296 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.768 2.168 1.233 1.00 0.00 H new ATOM 741 N ALA A 47 8.906 4.035 3.399 1.00 0.00 N ATOM 742 CA ALA A 47 9.970 4.933 3.836 1.00 0.00 C ATOM 743 C ALA A 47 9.495 6.383 3.865 1.00 0.00 C ATOM 744 O ALA A 47 10.285 7.309 3.680 1.00 0.00 O ATOM 745 CB ALA A 47 11.190 4.794 2.935 1.00 0.00 C ATOM 0 H ALA A 47 8.542 3.425 4.131 1.00 0.00 H new ATOM 0 HA ALA A 47 10.249 4.650 4.851 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.973 5.471 3.276 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.556 3.768 2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.916 5.043 1.910 1.00 0.00 H new ATOM 751 N GLY A 48 8.202 6.573 4.105 1.00 0.00 N ATOM 752 CA GLY A 48 7.648 7.914 4.160 1.00 0.00 C ATOM 753 C GLY A 48 7.281 8.457 2.793 1.00 0.00 C ATOM 754 O GLY A 48 7.187 9.670 2.605 1.00 0.00 O ATOM 0 H GLY A 48 7.528 5.824 4.262 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.761 7.910 4.794 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.371 8.582 4.628 1.00 0.00 H new ATOM 758 N ALA A 49 7.068 7.561 1.834 1.00 0.00 N ATOM 759 CA ALA A 49 6.706 7.968 0.482 1.00 0.00 C ATOM 760 C ALA A 49 5.333 8.628 0.460 1.00 0.00 C ATOM 761 O ALA A 49 5.205 9.807 0.134 1.00 0.00 O ATOM 762 CB ALA A 49 6.734 6.770 -0.457 1.00 0.00 C ATOM 0 H ALA A 49 7.140 6.552 1.968 1.00 0.00 H new ATOM 0 HA ALA A 49 7.439 8.699 0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.461 7.090 -1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.736 6.342 -0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.024 6.019 -0.110 1.00 0.00 H new ATOM 768 N LEU A 50 4.307 7.859 0.812 1.00 0.00 N ATOM 769 CA LEU A 50 2.942 8.370 0.837 1.00 0.00 C ATOM 770 C LEU A 50 2.555 8.810 2.246 1.00 0.00 C ATOM 771 O LEU A 50 2.606 8.019 3.189 1.00 0.00 O ATOM 772 CB LEU A 50 1.966 7.303 0.336 1.00 0.00 C ATOM 773 CG LEU A 50 2.235 6.793 -1.081 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.898 5.312 -1.189 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.437 7.597 -2.095 1.00 0.00 C ATOM 0 H LEU A 50 4.396 6.880 1.084 1.00 0.00 H new ATOM 0 HA LEU A 50 2.891 9.236 0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.994 6.456 1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.956 7.710 0.373 1.00 0.00 H new ATOM 0 HG LEU A 50 3.296 6.920 -1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.096 4.967 -2.204 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.512 4.747 -0.488 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.845 5.160 -0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.640 7.221 -3.098 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.373 7.500 -1.880 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.725 8.646 -2.035 1.00 0.00 H new ATOM 787 N LYS A 51 2.169 10.074 2.382 1.00 0.00 N ATOM 788 CA LYS A 51 1.776 10.617 3.677 1.00 0.00 C ATOM 789 C LYS A 51 0.344 10.220 4.023 1.00 0.00 C ATOM 790 O LYS A 51 -0.513 10.121 3.144 1.00 0.00 O ATOM 791 CB LYS A 51 1.911 12.140 3.680 1.00 0.00 C ATOM 792 CG LYS A 51 1.283 12.811 2.470 1.00 0.00 C ATOM 793 CD LYS A 51 2.340 13.327 1.505 1.00 0.00 C ATOM 794 CE LYS A 51 1.771 14.373 0.562 1.00 0.00 C ATOM 795 NZ LYS A 51 1.058 15.455 1.297 1.00 0.00 N ATOM 0 H LYS A 51 2.120 10.741 1.612 1.00 0.00 H new ATOM 0 HA LYS A 51 2.442 10.200 4.433 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.448 12.535 4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.968 12.402 3.722 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.635 12.102 1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.654 13.638 2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.169 13.756 2.068 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.743 12.495 0.927 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.578 14.806 -0.029 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.084 13.896 -0.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.028 16.312 0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.088 15.148 1.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.560 15.661 2.184 1.00 0.00 H new ATOM 809 N TYR A 52 0.094 9.995 5.308 1.00 0.00 N ATOM 810 CA TYR A 52 -1.233 9.610 5.773 1.00 0.00 C ATOM 811 C TYR A 52 -2.189 10.798 5.743 1.00 0.00 C ATOM 812 O TYR A 52 -1.767 11.948 5.853 1.00 0.00 O ATOM 813 CB TYR A 52 -1.152 9.040 7.191 1.00 0.00 C ATOM 814 CG TYR A 52 -2.357 8.213 7.582 1.00 0.00 C ATOM 815 CD1 TYR A 52 -2.397 6.847 7.332 1.00 0.00 C ATOM 816 CD2 TYR A 52 -3.454 8.799 8.200 1.00 0.00 C ATOM 817 CE1 TYR A 52 -3.496 6.089 7.687 1.00 0.00 C ATOM 818 CE2 TYR A 52 -4.556 8.049 8.559 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.572 6.694 8.300 1.00 0.00 C ATOM 820 OH TYR A 52 -5.668 5.941 8.657 1.00 0.00 O ATOM 0 H TYR A 52 0.793 10.073 6.046 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.618 8.843 5.101 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.257 8.424 7.275 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.041 9.862 7.898 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -1.555 6.370 6.852 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.445 9.860 8.403 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -3.512 5.028 7.485 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -5.401 8.520 9.040 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.386 5.022 8.848 1.00 0.00 H new ATOM 830 N GLN A 53 -3.478 10.509 5.597 1.00 0.00 N ATOM 831 CA GLN A 53 -4.495 11.554 5.554 1.00 0.00 C ATOM 832 C GLN A 53 -5.766 11.106 6.269 1.00 0.00 C ATOM 833 O GLN A 53 -6.639 10.476 5.672 1.00 0.00 O ATOM 834 CB GLN A 53 -4.813 11.926 4.104 1.00 0.00 C ATOM 835 CG GLN A 53 -3.710 12.723 3.426 1.00 0.00 C ATOM 836 CD GLN A 53 -3.764 12.623 1.914 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.238 11.630 1.362 1.00 0.00 O ATOM 838 NE2 GLN A 53 -3.274 13.655 1.235 1.00 0.00 N ATOM 0 H GLN A 53 -3.843 9.561 5.507 1.00 0.00 H new ATOM 0 HA GLN A 53 -4.102 12.431 6.068 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.994 11.014 3.535 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.736 12.505 4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.789 13.769 3.720 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.741 12.366 3.776 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.891 14.458 1.734 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.281 13.644 0.215 1.00 0.00 H new ATOM 847 N GLU A 54 -5.860 11.436 7.553 1.00 0.00 N ATOM 848 CA GLU A 54 -7.019 11.071 8.361 1.00 0.00 C ATOM 849 C GLU A 54 -8.314 11.614 7.759 1.00 0.00 C ATOM 850 O GLU A 54 -9.401 11.134 8.074 1.00 0.00 O ATOM 851 CB GLU A 54 -6.855 11.593 9.788 1.00 0.00 C ATOM 852 CG GLU A 54 -6.580 13.086 9.861 1.00 0.00 C ATOM 853 CD GLU A 54 -5.583 13.442 10.947 1.00 0.00 C ATOM 854 OE1 GLU A 54 -5.406 12.633 11.880 1.00 0.00 O ATOM 855 OE2 GLU A 54 -4.978 14.532 10.860 1.00 0.00 O ATOM 0 H GLU A 54 -5.144 11.958 8.059 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.081 9.983 8.377 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.760 11.370 10.354 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.037 11.057 10.270 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.201 13.430 8.898 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.515 13.616 10.043 1.00 0.00 H new ATOM 862 N ASN A 55 -8.193 12.623 6.898 1.00 0.00 N ATOM 863 CA ASN A 55 -9.358 13.235 6.261 1.00 0.00 C ATOM 864 C ASN A 55 -10.320 12.180 5.719 1.00 0.00 C ATOM 865 O ASN A 55 -11.380 11.943 6.298 1.00 0.00 O ATOM 866 CB ASN A 55 -8.912 14.160 5.126 1.00 0.00 C ATOM 867 CG ASN A 55 -8.309 15.453 5.638 1.00 0.00 C ATOM 868 OD1 ASN A 55 -8.979 16.245 6.301 1.00 0.00 O ATOM 869 ND2 ASN A 55 -7.036 15.673 5.331 1.00 0.00 N ATOM 0 H ASN A 55 -7.300 13.034 6.625 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.884 13.815 7.019 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -8.181 13.642 4.505 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.767 14.388 4.489 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -6.575 16.526 5.647 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -6.519 14.989 4.779 1.00 0.00 H new ATOM 876 N ALA A 56 -9.951 11.559 4.605 1.00 0.00 N ATOM 877 CA ALA A 56 -10.780 10.537 3.982 1.00 0.00 C ATOM 878 C ALA A 56 -11.110 9.410 4.957 1.00 0.00 C ATOM 879 O ALA A 56 -12.150 8.761 4.844 1.00 0.00 O ATOM 880 CB ALA A 56 -10.090 9.981 2.743 1.00 0.00 C ATOM 0 H ALA A 56 -9.078 11.748 4.113 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.719 11.005 3.687 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.721 9.218 2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -9.921 10.787 2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.134 9.540 3.026 1.00 0.00 H new ATOM 886 N TYR A 57 -10.210 9.176 5.910 1.00 0.00 N ATOM 887 CA TYR A 57 -10.410 8.123 6.900 1.00 0.00 C ATOM 888 C TYR A 57 -11.350 8.573 8.019 1.00 0.00 C ATOM 889 O TYR A 57 -11.810 7.755 8.814 1.00 0.00 O ATOM 890 CB TYR A 57 -9.066 7.699 7.488 1.00 0.00 C ATOM 891 CG TYR A 57 -8.053 7.293 6.441 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.366 6.343 5.477 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.785 7.858 6.418 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.443 5.970 4.518 1.00 0.00 C ATOM 895 CE2 TYR A 57 -5.856 7.491 5.461 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.190 6.546 4.514 1.00 0.00 C ATOM 897 OH TYR A 57 -5.269 6.177 3.562 1.00 0.00 O ATOM 0 H TYR A 57 -9.341 9.699 6.017 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.873 7.274 6.396 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.660 8.522 8.076 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.224 6.865 8.172 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.346 5.889 5.477 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.519 8.597 7.160 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.702 5.230 3.775 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.875 7.942 5.456 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.735 5.914 2.741 1.00 0.00 H new ATOM 907 N ARG A 58 -11.620 9.872 8.079 1.00 0.00 N ATOM 908 CA ARG A 58 -12.510 10.416 9.105 1.00 0.00 C ATOM 909 C ARG A 58 -13.970 10.195 8.737 1.00 0.00 C ATOM 910 O ARG A 58 -14.600 11.041 8.099 1.00 0.00 O ATOM 911 CB ARG A 58 -12.240 11.910 9.300 1.00 0.00 C ATOM 912 CG ARG A 58 -12.510 12.397 10.713 1.00 0.00 C ATOM 913 CD ARG A 58 -14.000 12.384 11.030 1.00 0.00 C ATOM 914 NE ARG A 58 -14.270 12.813 12.399 1.00 0.00 N ATOM 915 CZ ARG A 58 -15.420 12.592 13.032 1.00 0.00 C ATOM 916 NH1 ARG A 58 -16.410 11.946 12.422 1.00 0.00 N ATOM 917 NH2 ARG A 58 -15.580 13.015 14.278 1.00 0.00 N ATOM 0 H ARG A 58 -11.240 10.566 7.435 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.310 9.891 10.039 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.201 12.119 9.045 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.859 12.476 8.605 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.979 11.765 11.425 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -12.120 13.408 10.832 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -14.525 13.039 10.334 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -14.394 11.379 10.880 1.00 0.00 H new ATOM 0 HE ARG A 58 -13.534 13.311 12.900 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -16.290 11.617 11.464 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -17.289 11.780 12.912 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -14.823 13.509 14.750 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -16.460 12.847 14.765 1.00 0.00 H new ATOM 931 N GLN A 59 -14.510 9.050 9.145 1.00 0.00 N ATOM 932 CA GLN A 59 -15.900 8.715 8.859 1.00 0.00 C ATOM 933 C GLN A 59 -16.650 8.354 10.138 1.00 0.00 C ATOM 934 O GLN A 59 -16.290 7.398 10.829 1.00 0.00 O ATOM 935 CB GLN A 59 -15.970 7.554 7.864 1.00 0.00 C ATOM 936 CG GLN A 59 -16.380 7.978 6.462 1.00 0.00 C ATOM 937 CD GLN A 59 -15.210 8.023 5.502 1.00 0.00 C ATOM 938 OE1 GLN A 59 -14.290 7.203 5.583 1.00 0.00 O ATOM 939 NE2 GLN A 59 -15.230 8.987 4.589 1.00 0.00 N ATOM 0 H GLN A 59 -14.005 8.339 9.675 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.376 9.591 8.419 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -14.996 7.067 7.817 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -16.679 6.813 8.232 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -17.131 7.285 6.082 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -16.847 8.962 6.506 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -16.010 9.644 4.558 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -14.465 9.071 3.919 1.00 0.00 H new ATOM 948 N ALA A 60 -17.680 9.125 10.448 1.00 0.00 N ATOM 949 CA ALA A 60 -18.480 8.886 11.645 1.00 0.00 C ATOM 950 C ALA A 60 -19.410 7.692 11.453 1.00 0.00 C ATOM 951 O ALA A 60 -19.470 7.109 10.370 1.00 0.00 O ATOM 952 CB ALA A 60 -19.280 10.129 12.001 1.00 0.00 C ATOM 0 H ALA A 60 -17.984 9.922 9.889 1.00 0.00 H new ATOM 0 HA ALA A 60 -17.802 8.657 12.467 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -19.872 9.937 12.896 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -18.599 10.959 12.188 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -19.944 10.384 11.175 1.00 0.00 H new ATOM 958 N ALA A 61 -20.140 7.333 12.509 1.00 0.00 N ATOM 959 CA ALA A 61 -21.060 6.210 12.454 1.00 0.00 C ATOM 960 C ALA A 61 -22.480 6.644 12.826 1.00 0.00 C ATOM 961 O ALA A 61 -23.240 7.012 11.911 1.00 0.00 O ATOM 962 CB ALA A 61 -20.590 5.093 13.375 1.00 0.00 C ATOM 963 OXT ALA A 61 -22.810 6.614 14.031 1.00 0.00 O ATOM 0 H ALA A 61 -20.108 7.808 13.411 1.00 0.00 H new ATOM 0 HA ALA A 61 -21.077 5.837 11.430 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -21.290 4.259 13.322 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -19.601 4.757 13.064 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -20.542 5.462 14.399 1.00 0.00 H new TER 969 ALA A 61