USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 483 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 45 GLN : amide:sc= 0.858 K(o=0.74,f=-4.1!) USER MOD Set 1.2: A 61 MET CE :methyl -147:sc= -0.121 (180deg=-0.746) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot -170:sc= -1.29 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 140:sc= -0.353 (180deg=-2.67!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -168:sc= -0.0638 (180deg=-0.26) USER MOD Single : A 37 GLN : amide:sc= -0.986 K(o=-0.99,f=-8.3!) USER MOD Single : A 38 ASN : amide:sc= 1.23 K(o=1.2,f=-0.028) USER MOD Single : A 47 LYS NZ :NH3+ -145:sc= -1.16 (180deg=-3!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HE2:sc= 0.528 K(o=0.53,f=-5.5!) USER MOD Single : A 67 CYS SG : rot 54:sc= 1.27 USER MOD Single : A 69 HIS : no HD1:sc= -0.155 X(o=-0.16,f=0) USER MOD Single : A 75 ASN : amide:sc= -0.0114 K(o=-0.011,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.438 -8.666 6.056 1.00 0.00 N ATOM 9 CA ILE A 13 1.121 -7.612 7.009 1.00 0.00 C ATOM 10 C ILE A 13 -0.196 -6.932 6.657 1.00 0.00 C ATOM 11 O ILE A 13 -0.663 -7.010 5.517 1.00 0.00 O ATOM 12 CB ILE A 13 2.224 -6.534 7.055 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.411 -5.918 5.669 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.537 -7.108 7.566 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.457 -4.829 5.631 1.00 0.00 C ATOM 0 HA ILE A 13 1.043 -8.092 7.985 1.00 0.00 H new ATOM 0 HB ILE A 13 1.911 -5.755 7.750 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.689 -6.703 4.966 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.459 -5.509 5.330 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.294 -6.324 7.586 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.395 -7.501 8.573 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.865 -7.911 6.906 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.537 -4.437 4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.170 -4.025 6.309 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.419 -5.238 5.939 1.00 0.00 H new ATOM 27 N ASP A 14 -0.775 -6.262 7.643 1.00 0.00 N ATOM 28 CA ASP A 14 -1.989 -5.486 7.458 1.00 0.00 C ATOM 29 C ASP A 14 -1.690 -4.018 7.734 1.00 0.00 C ATOM 30 O ASP A 14 -1.433 -3.628 8.875 1.00 0.00 O ATOM 31 CB ASP A 14 -3.102 -5.990 8.386 1.00 0.00 C ATOM 32 CG ASP A 14 -3.578 -7.384 8.028 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.226 -7.548 6.969 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.315 -8.324 8.804 1.00 0.00 O ATOM 0 H ASP A 14 -0.413 -6.242 8.597 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.334 -5.600 6.430 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.741 -5.987 9.414 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.945 -5.301 8.343 1.00 0.00 H new ATOM 39 N VAL A 15 -1.707 -3.215 6.685 1.00 0.00 N ATOM 40 CA VAL A 15 -1.257 -1.829 6.758 1.00 0.00 C ATOM 41 C VAL A 15 -2.412 -0.845 6.611 1.00 0.00 C ATOM 42 O VAL A 15 -3.203 -0.936 5.676 1.00 0.00 O ATOM 43 CB VAL A 15 -0.202 -1.520 5.672 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.149 -1.239 6.307 1.00 0.00 C ATOM 45 CG2 VAL A 15 -0.096 -2.667 4.679 1.00 0.00 C ATOM 0 H VAL A 15 -2.031 -3.500 5.761 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.811 -1.708 7.745 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.522 -0.630 5.130 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.880 -1.023 5.527 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.066 -0.381 6.974 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.472 -2.111 6.876 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.653 -2.427 3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.197 -3.577 5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.061 -2.821 4.197 1.00 0.00 H new ATOM 55 N PRO A 16 -2.513 0.107 7.546 1.00 0.00 N ATOM 56 CA PRO A 16 -3.514 1.179 7.503 1.00 0.00 C ATOM 57 C PRO A 16 -3.210 2.201 6.406 1.00 0.00 C ATOM 58 O PRO A 16 -2.375 3.092 6.579 1.00 0.00 O ATOM 59 CB PRO A 16 -3.409 1.841 8.889 1.00 0.00 C ATOM 60 CG PRO A 16 -2.533 0.944 9.705 1.00 0.00 C ATOM 61 CD PRO A 16 -1.662 0.207 8.732 1.00 0.00 C ATOM 0 HA PRO A 16 -4.509 0.794 7.280 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.982 2.841 8.813 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.393 1.948 9.346 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.930 1.522 10.406 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.130 0.249 10.295 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.740 0.749 8.523 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.376 -0.775 9.109 1.00 0.00 H new ATOM 69 N VAL A 17 -3.886 2.058 5.279 1.00 0.00 N ATOM 70 CA VAL A 17 -3.697 2.946 4.148 1.00 0.00 C ATOM 71 C VAL A 17 -4.935 3.839 3.945 1.00 0.00 C ATOM 72 O VAL A 17 -6.008 3.372 3.567 1.00 0.00 O ATOM 73 CB VAL A 17 -3.376 2.145 2.858 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.524 1.235 2.448 1.00 0.00 C ATOM 75 CG2 VAL A 17 -2.991 3.087 1.726 1.00 0.00 C ATOM 0 H VAL A 17 -4.579 1.325 5.124 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.844 3.589 4.363 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.525 1.500 3.077 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.254 0.695 1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.727 0.523 3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.415 1.835 2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.769 2.507 0.830 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.817 3.768 1.523 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.110 3.661 2.014 1.00 0.00 H new ATOM 85 N PRO A 18 -4.800 5.137 4.228 1.00 0.00 N ATOM 86 CA PRO A 18 -5.909 6.104 4.133 1.00 0.00 C ATOM 87 C PRO A 18 -6.569 6.139 2.753 1.00 0.00 C ATOM 88 O PRO A 18 -5.924 5.914 1.727 1.00 0.00 O ATOM 89 CB PRO A 18 -5.228 7.440 4.419 1.00 0.00 C ATOM 90 CG PRO A 18 -4.023 7.091 5.215 1.00 0.00 C ATOM 91 CD PRO A 18 -3.556 5.771 4.679 1.00 0.00 C ATOM 0 HA PRO A 18 -6.717 5.849 4.818 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.957 7.951 3.495 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.887 8.109 4.972 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.250 7.852 5.111 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.261 7.021 6.276 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.847 5.896 3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.056 5.179 5.445 1.00 0.00 H new ATOM 99 N ARG A 19 -7.865 6.453 2.746 1.00 0.00 N ATOM 100 CA ARG A 19 -8.668 6.476 1.523 1.00 0.00 C ATOM 101 C ARG A 19 -8.248 7.609 0.592 1.00 0.00 C ATOM 102 O ARG A 19 -8.462 7.538 -0.617 1.00 0.00 O ATOM 103 CB ARG A 19 -10.154 6.633 1.851 1.00 0.00 C ATOM 104 CG ARG A 19 -10.760 5.465 2.606 1.00 0.00 C ATOM 105 CD ARG A 19 -12.265 5.635 2.728 1.00 0.00 C ATOM 106 NE ARG A 19 -12.909 4.507 3.393 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.709 3.645 2.769 1.00 0.00 C ATOM 108 NH1 ARG A 19 -13.869 3.715 1.450 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.339 2.707 3.461 1.00 0.00 N ATOM 0 H ARG A 19 -8.387 6.698 3.587 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.499 5.525 1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.289 7.539 2.441 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.705 6.773 0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.534 4.533 2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.314 5.395 3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.479 6.549 3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.694 5.758 1.734 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.737 4.372 4.389 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.378 4.431 0.914 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.483 3.053 0.975 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.211 2.646 4.471 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.952 2.046 2.984 1.00 0.00 H new ATOM 123 N HIS A 20 -7.682 8.667 1.156 1.00 0.00 N ATOM 124 CA HIS A 20 -7.166 9.761 0.344 1.00 0.00 C ATOM 125 C HIS A 20 -5.806 9.377 -0.222 1.00 0.00 C ATOM 126 O HIS A 20 -5.369 9.899 -1.248 1.00 0.00 O ATOM 127 CB HIS A 20 -7.053 11.050 1.172 1.00 0.00 C ATOM 128 CG HIS A 20 -6.547 12.231 0.392 1.00 0.00 C ATOM 129 ND1 HIS A 20 -5.266 12.725 0.519 1.00 0.00 N ATOM 130 CD2 HIS A 20 -7.157 13.017 -0.527 1.00 0.00 C ATOM 131 CE1 HIS A 20 -5.112 13.760 -0.282 1.00 0.00 C ATOM 132 NE2 HIS A 20 -6.242 13.958 -0.930 1.00 0.00 N ATOM 0 H HIS A 20 -7.569 8.791 2.162 1.00 0.00 H new ATOM 0 HA HIS A 20 -7.860 9.947 -0.476 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.032 11.292 1.585 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -6.386 10.871 2.016 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -8.174 12.921 -0.878 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.212 14.347 -0.389 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.410 14.691 -1.619 1.00 0.00 H new ATOM 141 N SER A 21 -5.157 8.440 0.446 1.00 0.00 N ATOM 142 CA SER A 21 -3.819 8.026 0.079 1.00 0.00 C ATOM 143 C SER A 21 -3.843 6.936 -0.989 1.00 0.00 C ATOM 144 O SER A 21 -3.006 6.938 -1.890 1.00 0.00 O ATOM 145 CB SER A 21 -3.080 7.540 1.319 1.00 0.00 C ATOM 146 OG SER A 21 -3.170 8.494 2.364 1.00 0.00 O ATOM 0 H SER A 21 -5.542 7.949 1.253 1.00 0.00 H new ATOM 0 HA SER A 21 -3.297 8.884 -0.343 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.501 6.590 1.650 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.033 7.357 1.076 1.00 0.00 H new ATOM 0 HG SER A 21 -2.564 8.241 3.091 1.00 0.00 H new ATOM 152 N VAL A 22 -4.808 6.015 -0.901 1.00 0.00 N ATOM 153 CA VAL A 22 -4.921 4.927 -1.847 1.00 0.00 C ATOM 154 C VAL A 22 -5.064 5.436 -3.278 1.00 0.00 C ATOM 155 O VAL A 22 -4.677 4.758 -4.224 1.00 0.00 O ATOM 156 CB VAL A 22 -6.110 4.021 -1.504 1.00 0.00 C ATOM 157 CG1 VAL A 22 -5.852 3.245 -0.228 1.00 0.00 C ATOM 158 CG2 VAL A 22 -7.396 4.815 -1.393 1.00 0.00 C ATOM 0 H VAL A 22 -5.523 6.012 -0.173 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.999 4.350 -1.777 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.224 3.309 -2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.711 2.611 -0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.965 2.624 -0.353 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.695 3.941 0.596 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.219 4.143 -1.149 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.294 5.564 -0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.601 5.310 -2.342 1.00 0.00 H new ATOM 168 N GLY A 23 -5.610 6.638 -3.428 1.00 0.00 N ATOM 169 CA GLY A 23 -5.721 7.241 -4.741 1.00 0.00 C ATOM 170 C GLY A 23 -4.365 7.421 -5.392 1.00 0.00 C ATOM 171 O GLY A 23 -4.217 7.236 -6.597 1.00 0.00 O ATOM 0 H GLY A 23 -5.977 7.204 -2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.349 6.617 -5.376 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.215 8.209 -4.656 1.00 0.00 H new ATOM 175 N VAL A 24 -3.371 7.765 -4.584 1.00 0.00 N ATOM 176 CA VAL A 24 -2.015 7.961 -5.076 1.00 0.00 C ATOM 177 C VAL A 24 -1.238 6.649 -5.028 1.00 0.00 C ATOM 178 O VAL A 24 -0.362 6.404 -5.858 1.00 0.00 O ATOM 179 CB VAL A 24 -1.274 9.037 -4.257 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.101 9.323 -4.846 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.106 10.310 -4.190 1.00 0.00 C ATOM 0 H VAL A 24 -3.480 7.914 -3.581 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.082 8.302 -6.109 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.130 8.659 -3.245 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.601 10.085 -4.249 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.696 8.410 -4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.009 9.679 -5.870 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.573 11.063 -3.609 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.279 10.685 -5.199 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.063 10.095 -3.714 1.00 0.00 H new ATOM 191 N VAL A 25 -1.565 5.806 -4.050 1.00 0.00 N ATOM 192 CA VAL A 25 -0.956 4.482 -3.948 1.00 0.00 C ATOM 193 C VAL A 25 -1.292 3.662 -5.185 1.00 0.00 C ATOM 194 O VAL A 25 -0.459 2.922 -5.703 1.00 0.00 O ATOM 195 CB VAL A 25 -1.428 3.724 -2.684 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.816 2.331 -2.625 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.081 4.505 -1.426 1.00 0.00 C ATOM 0 H VAL A 25 -2.246 6.016 -3.320 1.00 0.00 H new ATOM 0 HA VAL A 25 0.122 4.622 -3.873 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.512 3.621 -2.741 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.163 1.819 -1.728 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.117 1.764 -3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.271 2.412 -2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.422 3.954 -0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.001 4.644 -1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.571 5.478 -1.455 1.00 0.00 H new ATOM 207 N ILE A 26 -2.520 3.815 -5.656 1.00 0.00 N ATOM 208 CA ILE A 26 -2.958 3.167 -6.878 1.00 0.00 C ATOM 209 C ILE A 26 -2.509 3.978 -8.093 1.00 0.00 C ATOM 210 O ILE A 26 -1.764 3.485 -8.940 1.00 0.00 O ATOM 211 CB ILE A 26 -4.496 2.998 -6.901 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.967 2.113 -5.741 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.960 2.415 -8.227 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.432 0.701 -5.797 1.00 0.00 C ATOM 0 H ILE A 26 -3.234 4.387 -5.205 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.504 2.177 -6.915 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.939 3.987 -6.784 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.662 2.570 -4.800 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.056 2.079 -5.741 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.045 2.306 -8.217 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.669 3.082 -9.039 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.499 1.439 -8.376 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.808 0.135 -4.944 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.759 0.224 -6.721 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.343 0.723 -5.766 1.00 0.00 H new ATOM 226 N GLY A 27 -2.939 5.231 -8.154 1.00 0.00 N ATOM 227 CA GLY A 27 -2.595 6.081 -9.277 1.00 0.00 C ATOM 228 C GLY A 27 -3.730 6.181 -10.270 1.00 0.00 C ATOM 229 O GLY A 27 -4.889 6.317 -9.879 1.00 0.00 O ATOM 0 H GLY A 27 -3.521 5.675 -7.444 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.339 7.077 -8.915 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.710 5.686 -9.775 1.00 0.00 H new ATOM 233 N ARG A 28 -3.400 6.125 -11.554 1.00 0.00 N ATOM 234 CA ARG A 28 -4.409 6.138 -12.607 1.00 0.00 C ATOM 235 C ARG A 28 -5.209 4.833 -12.602 1.00 0.00 C ATOM 236 O ARG A 28 -6.339 4.785 -12.111 1.00 0.00 O ATOM 237 CB ARG A 28 -3.753 6.350 -13.976 1.00 0.00 C ATOM 238 CG ARG A 28 -2.932 7.629 -14.074 1.00 0.00 C ATOM 239 CD ARG A 28 -2.292 7.783 -15.446 1.00 0.00 C ATOM 240 NE ARG A 28 -1.477 6.621 -15.809 1.00 0.00 N ATOM 241 CZ ARG A 28 -0.631 6.591 -16.843 1.00 0.00 C ATOM 242 NH1 ARG A 28 -0.446 7.671 -17.596 1.00 0.00 N ATOM 243 NH2 ARG A 28 0.043 5.480 -17.114 1.00 0.00 N ATOM 0 H ARG A 28 -2.439 6.070 -11.892 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.092 6.965 -12.415 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.109 5.498 -14.195 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.529 6.368 -14.741 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.571 8.488 -13.872 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.156 7.623 -13.309 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.071 7.927 -16.195 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.671 8.678 -15.457 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.561 5.781 -15.236 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.952 8.532 -17.386 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.202 7.639 -18.383 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.085 4.651 -16.533 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.689 5.455 -17.903 1.00 0.00 H new ATOM 257 N SER A 29 -4.615 3.780 -13.147 1.00 0.00 N ATOM 258 CA SER A 29 -5.219 2.457 -13.120 1.00 0.00 C ATOM 259 C SER A 29 -4.702 1.686 -11.917 1.00 0.00 C ATOM 260 O SER A 29 -5.468 1.163 -11.107 1.00 0.00 O ATOM 261 CB SER A 29 -4.879 1.708 -14.409 1.00 0.00 C ATOM 262 OG SER A 29 -5.435 2.361 -15.541 1.00 0.00 O ATOM 0 H SER A 29 -3.710 3.818 -13.616 1.00 0.00 H new ATOM 0 HA SER A 29 -6.302 2.554 -13.043 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.797 1.640 -14.519 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.258 0.688 -14.351 1.00 0.00 H new ATOM 0 HG SER A 29 -5.202 1.864 -16.353 1.00 0.00 H new ATOM 268 N GLY A 30 -3.388 1.624 -11.827 1.00 0.00 N ATOM 269 CA GLY A 30 -2.732 1.012 -10.697 1.00 0.00 C ATOM 270 C GLY A 30 -1.240 1.205 -10.789 1.00 0.00 C ATOM 271 O GLY A 30 -0.476 0.501 -10.139 1.00 0.00 O ATOM 0 H GLY A 30 -2.752 1.995 -12.532 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.105 1.449 -9.771 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.966 -0.052 -10.665 1.00 0.00 H new ATOM 275 N GLU A 31 -0.849 2.206 -11.578 1.00 0.00 N ATOM 276 CA GLU A 31 0.544 2.426 -11.970 1.00 0.00 C ATOM 277 C GLU A 31 1.487 2.341 -10.779 1.00 0.00 C ATOM 278 O GLU A 31 2.459 1.582 -10.795 1.00 0.00 O ATOM 279 CB GLU A 31 0.710 3.805 -12.623 1.00 0.00 C ATOM 280 CG GLU A 31 -0.519 4.314 -13.361 1.00 0.00 C ATOM 281 CD GLU A 31 -0.992 3.379 -14.446 1.00 0.00 C ATOM 282 OE1 GLU A 31 -0.397 3.379 -15.542 1.00 0.00 O ATOM 283 OE2 GLU A 31 -1.982 2.662 -14.209 1.00 0.00 O ATOM 0 H GLU A 31 -1.495 2.893 -11.966 1.00 0.00 H new ATOM 0 HA GLU A 31 0.798 1.639 -12.680 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.978 4.527 -11.851 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.545 3.762 -13.323 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.327 4.467 -12.645 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.294 5.286 -13.801 1.00 0.00 H new ATOM 290 N MET A 32 1.183 3.111 -9.745 1.00 0.00 N ATOM 291 CA MET A 32 2.063 3.216 -8.596 1.00 0.00 C ATOM 292 C MET A 32 2.104 1.909 -7.815 1.00 0.00 C ATOM 293 O MET A 32 3.178 1.434 -7.454 1.00 0.00 O ATOM 294 CB MET A 32 1.624 4.363 -7.686 1.00 0.00 C ATOM 295 CG MET A 32 2.553 4.586 -6.502 1.00 0.00 C ATOM 296 SD MET A 32 4.248 4.971 -6.998 1.00 0.00 S ATOM 297 CE MET A 32 5.046 5.123 -5.402 1.00 0.00 C ATOM 0 H MET A 32 0.333 3.671 -9.680 1.00 0.00 H new ATOM 0 HA MET A 32 3.068 3.425 -8.963 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.568 5.280 -8.272 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.619 4.159 -7.316 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.165 5.401 -5.891 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.557 3.693 -5.877 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.035 4.667 -5.445 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.143 6.177 -5.143 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.446 4.617 -4.646 1.00 0.00 H new ATOM 307 N ILE A 33 0.944 1.308 -7.577 1.00 0.00 N ATOM 308 CA ILE A 33 0.885 0.104 -6.762 1.00 0.00 C ATOM 309 C ILE A 33 1.456 -1.093 -7.520 1.00 0.00 C ATOM 310 O ILE A 33 2.004 -2.011 -6.911 1.00 0.00 O ATOM 311 CB ILE A 33 -0.548 -0.207 -6.260 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.485 -1.037 -4.978 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.365 -0.945 -7.312 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.842 -1.313 -4.367 1.00 0.00 C ATOM 0 H ILE A 33 0.044 1.630 -7.932 1.00 0.00 H new ATOM 0 HA ILE A 33 1.499 0.293 -5.881 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.041 0.744 -6.058 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.007 -1.986 -5.193 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.134 -0.516 -4.248 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.363 -1.145 -6.923 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.442 -0.331 -8.210 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.876 -1.887 -7.558 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.719 -1.906 -3.461 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.328 -0.369 -4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.457 -1.862 -5.080 1.00 0.00 H new ATOM 326 N LYS A 34 1.340 -1.086 -8.849 1.00 0.00 N ATOM 327 CA LYS A 34 1.962 -2.125 -9.660 1.00 0.00 C ATOM 328 C LYS A 34 3.471 -1.944 -9.605 1.00 0.00 C ATOM 329 O LYS A 34 4.222 -2.912 -9.496 1.00 0.00 O ATOM 330 CB LYS A 34 1.497 -2.081 -11.127 1.00 0.00 C ATOM 331 CG LYS A 34 -0.016 -2.131 -11.339 1.00 0.00 C ATOM 332 CD LYS A 34 -0.690 -3.244 -10.550 1.00 0.00 C ATOM 333 CE LYS A 34 -0.187 -4.623 -10.952 1.00 0.00 C ATOM 334 NZ LYS A 34 -1.009 -5.709 -10.355 1.00 0.00 N ATOM 0 H LYS A 34 0.827 -0.381 -9.378 1.00 0.00 H new ATOM 0 HA LYS A 34 1.666 -3.093 -9.255 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.881 -1.169 -11.584 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.949 -2.919 -11.659 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.450 -1.174 -11.050 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.224 -2.268 -12.400 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.512 -3.091 -9.486 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.768 -3.194 -10.704 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.201 -4.712 -12.038 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.850 -4.737 -10.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.634 -6.632 -10.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.975 -5.640 -9.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.994 -5.616 -10.676 1.00 0.00 H new ATOM 348 N LYS A 35 3.894 -0.682 -9.665 1.00 0.00 N ATOM 349 CA LYS A 35 5.301 -0.325 -9.569 1.00 0.00 C ATOM 350 C LYS A 35 5.873 -0.752 -8.226 1.00 0.00 C ATOM 351 O LYS A 35 6.946 -1.327 -8.176 1.00 0.00 O ATOM 352 CB LYS A 35 5.487 1.184 -9.756 1.00 0.00 C ATOM 353 CG LYS A 35 6.940 1.625 -9.743 1.00 0.00 C ATOM 354 CD LYS A 35 7.054 3.138 -9.759 1.00 0.00 C ATOM 355 CE LYS A 35 8.503 3.591 -9.805 1.00 0.00 C ATOM 356 NZ LYS A 35 9.310 3.019 -8.694 1.00 0.00 N ATOM 0 H LYS A 35 3.270 0.116 -9.781 1.00 0.00 H new ATOM 0 HA LYS A 35 5.836 -0.848 -10.361 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.034 1.483 -10.701 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.950 1.708 -8.965 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.435 1.230 -8.856 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.457 1.209 -10.608 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.521 3.534 -10.623 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.572 3.549 -8.872 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.943 3.298 -10.758 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.543 4.679 -9.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.227 3.507 -8.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.802 3.144 -7.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.466 2.005 -8.865 1.00 0.00 H new ATOM 370 N ILE A 36 5.154 -0.467 -7.144 1.00 0.00 N ATOM 371 CA ILE A 36 5.587 -0.870 -5.805 1.00 0.00 C ATOM 372 C ILE A 36 5.703 -2.389 -5.711 1.00 0.00 C ATOM 373 O ILE A 36 6.719 -2.917 -5.256 1.00 0.00 O ATOM 374 CB ILE A 36 4.611 -0.375 -4.714 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.494 1.150 -4.749 1.00 0.00 C ATOM 376 CG2 ILE A 36 5.072 -0.839 -3.338 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.420 1.692 -3.830 1.00 0.00 C ATOM 0 H ILE A 36 4.270 0.041 -7.166 1.00 0.00 H new ATOM 0 HA ILE A 36 6.562 -0.412 -5.637 1.00 0.00 H new ATOM 0 HB ILE A 36 3.628 -0.801 -4.914 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.453 1.587 -4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.282 1.467 -5.770 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.374 -0.482 -2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.107 -1.928 -3.314 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.065 -0.439 -3.133 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.392 2.779 -3.905 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.452 1.283 -4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.642 1.405 -2.802 1.00 0.00 H new ATOM 389 N GLN A 37 4.657 -3.080 -6.153 1.00 0.00 N ATOM 390 CA GLN A 37 4.619 -4.531 -6.139 1.00 0.00 C ATOM 391 C GLN A 37 5.760 -5.137 -6.956 1.00 0.00 C ATOM 392 O GLN A 37 6.243 -6.218 -6.643 1.00 0.00 O ATOM 393 CB GLN A 37 3.262 -5.000 -6.661 1.00 0.00 C ATOM 394 CG GLN A 37 2.141 -4.812 -5.653 1.00 0.00 C ATOM 395 CD GLN A 37 0.787 -5.230 -6.192 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.366 -6.376 -6.031 1.00 0.00 O ATOM 397 NE2 GLN A 37 0.094 -4.305 -6.833 1.00 0.00 N ATOM 0 H GLN A 37 3.814 -2.646 -6.530 1.00 0.00 H new ATOM 0 HA GLN A 37 4.753 -4.874 -5.113 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.020 -4.452 -7.572 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.327 -6.054 -6.931 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.364 -5.391 -4.757 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.100 -3.765 -5.354 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.478 -3.367 -6.945 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.825 -4.529 -7.215 1.00 0.00 H new ATOM 406 N ASN A 38 6.199 -4.430 -7.984 1.00 0.00 N ATOM 407 CA ASN A 38 7.302 -4.899 -8.820 1.00 0.00 C ATOM 408 C ASN A 38 8.657 -4.472 -8.258 1.00 0.00 C ATOM 409 O ASN A 38 9.630 -5.219 -8.333 1.00 0.00 O ATOM 410 CB ASN A 38 7.132 -4.395 -10.254 1.00 0.00 C ATOM 411 CG ASN A 38 6.244 -5.310 -11.077 1.00 0.00 C ATOM 412 OD1 ASN A 38 6.720 -6.245 -11.716 1.00 0.00 O ATOM 413 ND2 ASN A 38 4.948 -5.045 -11.070 1.00 0.00 N ATOM 0 H ASN A 38 5.811 -3.529 -8.263 1.00 0.00 H new ATOM 0 HA ASN A 38 7.277 -5.989 -8.823 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.704 -3.393 -10.238 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.110 -4.316 -10.729 1.00 0.00 H new ATOM 0 HD21 ASN A 38 4.306 -5.627 -11.608 1.00 0.00 H new ATOM 0 HD22 ASN A 38 4.591 -4.259 -10.526 1.00 0.00 H new ATOM 420 N ASP A 39 8.705 -3.282 -7.676 1.00 0.00 N ATOM 421 CA ASP A 39 9.939 -2.729 -7.124 1.00 0.00 C ATOM 422 C ASP A 39 10.357 -3.516 -5.895 1.00 0.00 C ATOM 423 O ASP A 39 11.536 -3.813 -5.697 1.00 0.00 O ATOM 424 CB ASP A 39 9.733 -1.250 -6.763 1.00 0.00 C ATOM 425 CG ASP A 39 10.986 -0.575 -6.233 1.00 0.00 C ATOM 426 OD1 ASP A 39 11.822 -0.137 -7.055 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.126 -0.446 -4.994 1.00 0.00 O ATOM 0 H ASP A 39 7.894 -2.672 -7.572 1.00 0.00 H new ATOM 0 HA ASP A 39 10.728 -2.803 -7.872 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.387 -0.713 -7.646 1.00 0.00 H new ATOM 0 HB3 ASP A 39 8.944 -1.173 -6.014 1.00 0.00 H new ATOM 432 N ALA A 40 9.378 -3.864 -5.075 1.00 0.00 N ATOM 433 CA ALA A 40 9.637 -4.625 -3.867 1.00 0.00 C ATOM 434 C ALA A 40 9.486 -6.119 -4.114 1.00 0.00 C ATOM 435 O ALA A 40 10.073 -6.933 -3.412 1.00 0.00 O ATOM 436 CB ALA A 40 8.717 -4.175 -2.743 1.00 0.00 C ATOM 0 H ALA A 40 8.397 -3.631 -5.226 1.00 0.00 H new ATOM 0 HA ALA A 40 10.668 -4.437 -3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.927 -4.758 -1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.885 -3.118 -2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.679 -4.327 -3.040 1.00 0.00 H new ATOM 442 N GLY A 41 8.713 -6.477 -5.129 1.00 0.00 N ATOM 443 CA GLY A 41 8.441 -7.878 -5.386 1.00 0.00 C ATOM 444 C GLY A 41 7.416 -8.424 -4.416 1.00 0.00 C ATOM 445 O GLY A 41 7.600 -9.490 -3.829 1.00 0.00 O ATOM 0 H GLY A 41 8.270 -5.826 -5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.080 -8.000 -6.407 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.364 -8.451 -5.304 1.00 0.00 H new ATOM 449 N VAL A 42 6.335 -7.683 -4.250 1.00 0.00 N ATOM 450 CA VAL A 42 5.314 -8.011 -3.269 1.00 0.00 C ATOM 451 C VAL A 42 3.938 -8.058 -3.911 1.00 0.00 C ATOM 452 O VAL A 42 3.786 -7.812 -5.107 1.00 0.00 O ATOM 453 CB VAL A 42 5.275 -6.964 -2.131 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.607 -6.903 -1.402 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.895 -5.589 -2.672 1.00 0.00 C ATOM 0 H VAL A 42 6.140 -6.839 -4.789 1.00 0.00 H new ATOM 0 HA VAL A 42 5.571 -8.989 -2.863 1.00 0.00 H new ATOM 0 HB VAL A 42 4.512 -7.273 -1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.553 -6.159 -0.607 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.831 -7.879 -0.971 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.394 -6.627 -2.104 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.874 -4.869 -1.854 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.629 -5.274 -3.414 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.910 -5.640 -3.136 1.00 0.00 H new ATOM 465 N ARG A 43 2.950 -8.399 -3.105 1.00 0.00 N ATOM 466 CA ARG A 43 1.556 -8.266 -3.485 1.00 0.00 C ATOM 467 C ARG A 43 0.869 -7.331 -2.508 1.00 0.00 C ATOM 468 O ARG A 43 0.976 -7.507 -1.293 1.00 0.00 O ATOM 469 CB ARG A 43 0.850 -9.629 -3.495 1.00 0.00 C ATOM 470 CG ARG A 43 -0.675 -9.546 -3.551 1.00 0.00 C ATOM 471 CD ARG A 43 -1.184 -9.009 -4.881 1.00 0.00 C ATOM 472 NE ARG A 43 -2.648 -8.937 -4.908 1.00 0.00 N ATOM 473 CZ ARG A 43 -3.383 -8.980 -6.021 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.799 -9.069 -7.211 1.00 0.00 N ATOM 475 NH2 ARG A 43 -4.708 -8.932 -5.944 1.00 0.00 N ATOM 0 H ARG A 43 3.091 -8.776 -2.168 1.00 0.00 H new ATOM 0 HA ARG A 43 1.502 -7.858 -4.494 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.203 -10.202 -4.353 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.140 -10.182 -2.601 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.096 -10.537 -3.379 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.030 -8.904 -2.745 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.767 -8.018 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.835 -9.650 -5.691 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.137 -8.848 -4.017 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.782 -9.105 -7.279 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.368 -9.101 -8.057 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.164 -8.862 -5.034 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.270 -8.965 -6.795 1.00 0.00 H new ATOM 489 N ILE A 44 0.191 -6.334 -3.044 1.00 0.00 N ATOM 490 CA ILE A 44 -0.516 -5.358 -2.236 1.00 0.00 C ATOM 491 C ILE A 44 -1.971 -5.277 -2.674 1.00 0.00 C ATOM 492 O ILE A 44 -2.264 -4.854 -3.792 1.00 0.00 O ATOM 493 CB ILE A 44 0.124 -3.959 -2.368 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.571 -3.971 -1.874 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.690 -2.925 -1.602 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.364 -2.772 -2.332 1.00 0.00 C ATOM 0 H ILE A 44 0.115 -6.178 -4.049 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.455 -5.678 -1.196 1.00 0.00 H new ATOM 0 HB ILE A 44 0.127 -3.687 -3.424 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.576 -4.008 -0.785 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.061 -4.879 -2.226 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.224 -1.945 -1.706 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.703 -2.890 -2.003 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.726 -3.199 -0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.382 -2.841 -1.948 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.388 -2.746 -3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.896 -1.862 -1.958 1.00 0.00 H new ATOM 508 N GLN A 45 -2.882 -5.709 -1.816 1.00 0.00 N ATOM 509 CA GLN A 45 -4.299 -5.561 -2.108 1.00 0.00 C ATOM 510 C GLN A 45 -5.047 -5.118 -0.860 1.00 0.00 C ATOM 511 O GLN A 45 -4.756 -5.579 0.244 1.00 0.00 O ATOM 512 CB GLN A 45 -4.879 -6.856 -2.689 1.00 0.00 C ATOM 513 CG GLN A 45 -4.927 -8.034 -1.729 1.00 0.00 C ATOM 514 CD GLN A 45 -5.343 -9.312 -2.435 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.028 -9.271 -3.455 1.00 0.00 O ATOM 516 NE2 GLN A 45 -4.948 -10.453 -1.894 1.00 0.00 N ATOM 0 H GLN A 45 -2.671 -6.158 -0.925 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.422 -4.788 -2.866 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.890 -6.655 -3.043 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.288 -7.141 -3.559 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.947 -8.172 -1.272 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.627 -7.819 -0.922 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.380 -10.446 -1.047 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.211 -11.340 -2.324 1.00 0.00 H new ATOM 525 N PHE A 46 -5.982 -4.197 -1.038 1.00 0.00 N ATOM 526 CA PHE A 46 -6.691 -3.602 0.085 1.00 0.00 C ATOM 527 C PHE A 46 -7.880 -4.465 0.485 1.00 0.00 C ATOM 528 O PHE A 46 -8.780 -4.706 -0.323 1.00 0.00 O ATOM 529 CB PHE A 46 -7.181 -2.190 -0.265 1.00 0.00 C ATOM 530 CG PHE A 46 -6.119 -1.284 -0.832 1.00 0.00 C ATOM 531 CD1 PHE A 46 -4.830 -1.299 -0.328 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.412 -0.421 -1.876 1.00 0.00 C ATOM 533 CE1 PHE A 46 -3.854 -0.472 -0.849 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.440 0.410 -2.402 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.158 0.383 -1.888 1.00 0.00 C ATOM 0 H PHE A 46 -6.268 -3.845 -1.952 1.00 0.00 H new ATOM 0 HA PHE A 46 -5.995 -3.539 0.922 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.995 -2.270 -0.985 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.593 -1.729 0.633 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.584 -1.967 0.484 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.412 -0.397 -2.284 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.853 -0.495 -0.443 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.683 1.080 -3.214 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.396 1.029 -2.298 1.00 0.00 H new ATOM 545 N LYS A 47 -7.885 -4.917 1.732 1.00 0.00 N ATOM 546 CA LYS A 47 -8.975 -5.731 2.249 1.00 0.00 C ATOM 547 C LYS A 47 -10.255 -4.908 2.326 1.00 0.00 C ATOM 548 O LYS A 47 -10.390 -4.024 3.170 1.00 0.00 O ATOM 549 CB LYS A 47 -8.633 -6.282 3.639 1.00 0.00 C ATOM 550 CG LYS A 47 -7.370 -7.129 3.671 1.00 0.00 C ATOM 551 CD LYS A 47 -7.079 -7.671 5.066 1.00 0.00 C ATOM 552 CE LYS A 47 -7.908 -8.909 5.397 1.00 0.00 C ATOM 553 NZ LYS A 47 -9.348 -8.604 5.612 1.00 0.00 N ATOM 0 H LYS A 47 -7.142 -4.732 2.406 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.124 -6.569 1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.518 -5.448 4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.470 -6.881 3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.474 -7.960 2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.524 -6.531 3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.020 -7.916 5.143 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.281 -6.894 5.804 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.812 -9.631 4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.505 -9.381 6.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.729 -9.230 6.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.452 -7.613 5.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -9.871 -8.755 4.726 1.00 0.00 H new ATOM 650 N GLU A 55 -9.335 4.899 6.698 1.00 0.00 N ATOM 651 CA GLU A 55 -8.207 4.085 6.292 1.00 0.00 C ATOM 652 C GLU A 55 -8.664 2.678 5.927 1.00 0.00 C ATOM 653 O GLU A 55 -9.619 2.146 6.497 1.00 0.00 O ATOM 654 CB GLU A 55 -7.164 4.034 7.411 1.00 0.00 C ATOM 655 CG GLU A 55 -6.666 5.406 7.834 1.00 0.00 C ATOM 656 CD GLU A 55 -5.663 5.345 8.963 1.00 0.00 C ATOM 657 OE1 GLU A 55 -6.037 4.922 10.072 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.496 5.730 8.747 1.00 0.00 O ATOM 0 HA GLU A 55 -7.753 4.537 5.410 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.594 3.529 8.276 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.316 3.434 7.081 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.211 5.902 6.977 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.515 6.016 8.142 1.00 0.00 H new ATOM 665 N LYS A 56 -7.986 2.112 4.952 1.00 0.00 N ATOM 666 CA LYS A 56 -8.224 0.755 4.505 1.00 0.00 C ATOM 667 C LYS A 56 -7.075 -0.121 4.966 1.00 0.00 C ATOM 668 O LYS A 56 -5.985 0.377 5.209 1.00 0.00 O ATOM 669 CB LYS A 56 -8.310 0.733 2.978 1.00 0.00 C ATOM 670 CG LYS A 56 -9.477 1.537 2.428 1.00 0.00 C ATOM 671 CD LYS A 56 -9.528 1.497 0.910 1.00 0.00 C ATOM 672 CE LYS A 56 -9.951 0.129 0.396 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.248 0.154 -1.060 1.00 0.00 N ATOM 0 H LYS A 56 -7.243 2.588 4.440 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.160 0.382 4.922 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.381 1.125 2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.399 -0.300 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.410 1.146 2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.394 2.572 2.761 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.226 2.253 0.550 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.548 1.750 0.506 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.159 -0.594 0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.833 -0.207 0.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.533 -0.796 -1.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.020 0.825 -1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.399 0.450 -1.582 1.00 0.00 H new ATOM 687 N ILE A 57 -7.299 -1.407 5.106 1.00 0.00 N ATOM 688 CA ILE A 57 -6.209 -2.293 5.473 1.00 0.00 C ATOM 689 C ILE A 57 -5.643 -2.983 4.246 1.00 0.00 C ATOM 690 O ILE A 57 -6.253 -3.888 3.680 1.00 0.00 O ATOM 691 CB ILE A 57 -6.632 -3.341 6.519 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.062 -2.645 7.814 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.504 -4.327 6.786 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.010 -1.706 8.380 1.00 0.00 C ATOM 0 H ILE A 57 -8.204 -1.860 4.976 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.437 -1.671 5.926 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.479 -3.902 6.125 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.976 -2.082 7.627 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.301 -3.402 8.561 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.827 -5.057 7.528 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -5.243 -4.841 5.861 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.633 -3.790 7.161 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.385 -1.250 9.296 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.102 -2.267 8.599 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.788 -0.927 7.651 1.00 0.00 H new ATOM 706 N ALA A 58 -4.484 -2.519 3.826 1.00 0.00 N ATOM 707 CA ALA A 58 -3.760 -3.140 2.739 1.00 0.00 C ATOM 708 C ALA A 58 -3.095 -4.404 3.248 1.00 0.00 C ATOM 709 O ALA A 58 -2.603 -4.432 4.371 1.00 0.00 O ATOM 710 CB ALA A 58 -2.717 -2.185 2.183 1.00 0.00 C ATOM 0 H ALA A 58 -4.020 -1.704 4.227 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.454 -3.389 1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.181 -2.667 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.208 -1.285 1.813 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.013 -1.917 2.971 1.00 0.00 H new ATOM 716 N HIS A 59 -3.090 -5.458 2.460 1.00 0.00 N ATOM 717 CA HIS A 59 -2.400 -6.659 2.872 1.00 0.00 C ATOM 718 C HIS A 59 -1.243 -6.933 1.927 1.00 0.00 C ATOM 719 O HIS A 59 -1.444 -7.264 0.753 1.00 0.00 O ATOM 720 CB HIS A 59 -3.352 -7.857 2.945 1.00 0.00 C ATOM 721 CG HIS A 59 -2.840 -8.974 3.808 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.009 -9.007 5.176 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.152 -10.098 3.494 1.00 0.00 C ATOM 724 CE1 HIS A 59 -2.446 -10.095 5.664 1.00 0.00 C ATOM 725 NE2 HIS A 59 -1.920 -10.776 4.664 1.00 0.00 N ATOM 0 H HIS A 59 -3.546 -5.508 1.549 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.006 -6.506 3.877 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.316 -7.523 3.330 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.525 -8.236 1.938 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -3.495 -8.299 5.726 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.843 -10.404 2.505 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -2.420 -10.380 6.705 1.00 0.00 H new ATOM 734 N ILE A 60 -0.038 -6.754 2.445 1.00 0.00 N ATOM 735 CA ILE A 60 1.181 -6.993 1.691 1.00 0.00 C ATOM 736 C ILE A 60 1.647 -8.413 1.956 1.00 0.00 C ATOM 737 O ILE A 60 1.454 -8.926 3.060 1.00 0.00 O ATOM 738 CB ILE A 60 2.286 -5.995 2.092 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.742 -4.567 2.043 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.490 -6.137 1.174 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.740 -3.518 2.478 1.00 0.00 C ATOM 0 H ILE A 60 0.122 -6.438 3.402 1.00 0.00 H new ATOM 0 HA ILE A 60 0.975 -6.855 0.629 1.00 0.00 H new ATOM 0 HB ILE A 60 2.605 -6.215 3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.417 -4.347 1.026 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.860 -4.502 2.680 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.260 -5.425 1.471 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.885 -7.150 1.246 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.189 -5.937 0.146 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.281 -2.531 2.416 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.047 -3.712 3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.613 -3.554 1.826 1.00 0.00 H new ATOM 753 N MET A 61 2.251 -9.049 0.963 1.00 0.00 N ATOM 754 CA MET A 61 2.580 -10.462 1.075 1.00 0.00 C ATOM 755 C MET A 61 3.880 -10.801 0.367 1.00 0.00 C ATOM 756 O MET A 61 4.402 -10.004 -0.417 1.00 0.00 O ATOM 757 CB MET A 61 1.452 -11.325 0.520 1.00 0.00 C ATOM 758 CG MET A 61 0.236 -11.373 1.427 1.00 0.00 C ATOM 759 SD MET A 61 -1.083 -12.414 0.775 1.00 0.00 S ATOM 760 CE MET A 61 -1.495 -11.501 -0.708 1.00 0.00 C ATOM 0 H MET A 61 2.521 -8.615 0.080 1.00 0.00 H new ATOM 0 HA MET A 61 2.708 -10.675 2.136 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.155 -10.940 -0.456 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.821 -12.339 0.364 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.534 -11.744 2.407 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.144 -10.362 1.571 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.561 -11.601 -0.912 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.250 -10.448 -0.567 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.926 -11.897 -1.549 1.00 0.00 H new ATOM 770 N GLY A 62 4.383 -11.995 0.650 1.00 0.00 N ATOM 771 CA GLY A 62 5.642 -12.436 0.094 1.00 0.00 C ATOM 772 C GLY A 62 6.613 -12.805 1.192 1.00 0.00 C ATOM 773 O GLY A 62 6.296 -13.632 2.046 1.00 0.00 O ATOM 0 H GLY A 62 3.932 -12.673 1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.477 -13.295 -0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.068 -11.646 -0.525 1.00 0.00 H new ATOM 777 N PRO A 63 7.806 -12.207 1.202 1.00 0.00 N ATOM 778 CA PRO A 63 8.777 -12.388 2.277 1.00 0.00 C ATOM 779 C PRO A 63 8.439 -11.493 3.468 1.00 0.00 C ATOM 780 O PRO A 63 8.129 -10.313 3.300 1.00 0.00 O ATOM 781 CB PRO A 63 10.106 -11.948 1.638 1.00 0.00 C ATOM 782 CG PRO A 63 9.788 -11.651 0.203 1.00 0.00 C ATOM 783 CD PRO A 63 8.328 -11.314 0.171 1.00 0.00 C ATOM 0 HA PRO A 63 8.800 -13.409 2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.509 -11.068 2.140 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.858 -12.733 1.718 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.389 -10.821 -0.167 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.005 -12.510 -0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.143 -10.265 0.403 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.883 -11.508 -0.805 1.00 0.00 H new ATOM 791 N PRO A 64 8.498 -12.058 4.689 1.00 0.00 N ATOM 792 CA PRO A 64 8.167 -11.345 5.934 1.00 0.00 C ATOM 793 C PRO A 64 8.908 -10.016 6.085 1.00 0.00 C ATOM 794 O PRO A 64 8.319 -9.016 6.495 1.00 0.00 O ATOM 795 CB PRO A 64 8.599 -12.324 7.026 1.00 0.00 C ATOM 796 CG PRO A 64 8.489 -13.663 6.387 1.00 0.00 C ATOM 797 CD PRO A 64 8.880 -13.459 4.952 1.00 0.00 C ATOM 0 HA PRO A 64 7.112 -11.073 5.969 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.618 -12.125 7.358 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.957 -12.249 7.904 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.146 -14.385 6.873 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.474 -14.052 6.465 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.947 -13.620 4.800 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.356 -14.149 4.291 1.00 0.00 H new ATOM 805 N ASP A 65 10.193 -10.006 5.761 1.00 0.00 N ATOM 806 CA ASP A 65 10.988 -8.783 5.843 1.00 0.00 C ATOM 807 C ASP A 65 10.613 -7.841 4.712 1.00 0.00 C ATOM 808 O ASP A 65 10.514 -6.628 4.896 1.00 0.00 O ATOM 809 CB ASP A 65 12.484 -9.090 5.758 1.00 0.00 C ATOM 810 CG ASP A 65 12.977 -9.960 6.891 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.920 -11.202 6.757 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.438 -9.410 7.910 1.00 0.00 O ATOM 0 H ASP A 65 10.708 -10.826 5.440 1.00 0.00 H new ATOM 0 HA ASP A 65 10.778 -8.314 6.804 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.694 -9.585 4.810 1.00 0.00 H new ATOM 0 HB3 ASP A 65 13.041 -8.153 5.758 1.00 0.00 H new ATOM 817 N ARG A 66 10.397 -8.420 3.540 1.00 0.00 N ATOM 818 CA ARG A 66 10.043 -7.655 2.355 1.00 0.00 C ATOM 819 C ARG A 66 8.725 -6.921 2.554 1.00 0.00 C ATOM 820 O ARG A 66 8.547 -5.815 2.050 1.00 0.00 O ATOM 821 CB ARG A 66 9.949 -8.590 1.157 1.00 0.00 C ATOM 822 CG ARG A 66 9.582 -7.912 -0.149 1.00 0.00 C ATOM 823 CD ARG A 66 10.592 -6.842 -0.510 1.00 0.00 C ATOM 824 NE ARG A 66 11.948 -7.382 -0.652 1.00 0.00 N ATOM 825 CZ ARG A 66 12.870 -6.889 -1.481 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.572 -5.875 -2.281 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.080 -7.431 -1.534 1.00 0.00 N ATOM 0 H ARG A 66 10.462 -9.426 3.385 1.00 0.00 H new ATOM 0 HA ARG A 66 10.818 -6.910 2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.907 -9.095 1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.208 -9.360 1.372 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.533 -8.654 -0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.590 -7.467 -0.065 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.294 -6.364 -1.443 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.590 -6.069 0.259 1.00 0.00 H new ATOM 0 HE ARG A 66 12.203 -8.187 -0.080 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.636 -5.470 -2.264 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.279 -5.500 -2.914 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.308 -8.228 -0.940 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.782 -7.051 -2.169 1.00 0.00 H new ATOM 841 N CYS A 67 7.808 -7.539 3.289 1.00 0.00 N ATOM 842 CA CYS A 67 6.529 -6.918 3.603 1.00 0.00 C ATOM 843 C CYS A 67 6.743 -5.595 4.327 1.00 0.00 C ATOM 844 O CYS A 67 6.104 -4.596 4.010 1.00 0.00 O ATOM 845 CB CYS A 67 5.678 -7.858 4.460 1.00 0.00 C ATOM 846 SG CYS A 67 5.317 -9.442 3.668 1.00 0.00 S ATOM 0 H CYS A 67 7.928 -8.474 3.680 1.00 0.00 H new ATOM 0 HA CYS A 67 6.002 -6.722 2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.194 -8.043 5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.739 -7.362 4.703 1.00 0.00 H new ATOM 0 HG CYS A 67 6.428 -10.003 3.293 1.00 0.00 H new ATOM 852 N GLU A 68 7.676 -5.585 5.273 1.00 0.00 N ATOM 853 CA GLU A 68 7.977 -4.381 6.038 1.00 0.00 C ATOM 854 C GLU A 68 8.575 -3.299 5.144 1.00 0.00 C ATOM 855 O GLU A 68 8.225 -2.126 5.259 1.00 0.00 O ATOM 856 CB GLU A 68 8.934 -4.696 7.185 1.00 0.00 C ATOM 857 CG GLU A 68 8.362 -5.658 8.208 1.00 0.00 C ATOM 858 CD GLU A 68 9.225 -5.759 9.448 1.00 0.00 C ATOM 859 OE1 GLU A 68 9.097 -4.892 10.332 1.00 0.00 O ATOM 860 OE2 GLU A 68 10.039 -6.700 9.545 1.00 0.00 O ATOM 0 H GLU A 68 8.237 -6.398 5.528 1.00 0.00 H new ATOM 0 HA GLU A 68 7.040 -4.009 6.452 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.852 -5.118 6.775 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.206 -3.767 7.685 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.361 -5.332 8.490 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.260 -6.645 7.758 1.00 0.00 H new ATOM 867 N HIS A 69 9.468 -3.697 4.246 1.00 0.00 N ATOM 868 CA HIS A 69 10.078 -2.753 3.318 1.00 0.00 C ATOM 869 C HIS A 69 9.030 -2.213 2.350 1.00 0.00 C ATOM 870 O HIS A 69 9.039 -1.034 2.002 1.00 0.00 O ATOM 871 CB HIS A 69 11.225 -3.408 2.542 1.00 0.00 C ATOM 872 CG HIS A 69 11.967 -2.449 1.657 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.174 -1.882 2.002 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.661 -1.956 0.436 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.576 -1.082 1.030 1.00 0.00 C ATOM 876 NE2 HIS A 69 12.673 -1.110 0.068 1.00 0.00 N ATOM 0 H HIS A 69 9.784 -4.661 4.141 1.00 0.00 H new ATOM 0 HA HIS A 69 10.488 -1.925 3.897 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.924 -3.855 3.249 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.826 -4.219 1.933 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.779 -2.187 -0.143 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.488 -0.504 1.024 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.721 -0.587 -0.806 1.00 0.00 H new ATOM 885 N ALA A 70 8.126 -3.083 1.920 1.00 0.00 N ATOM 886 CA ALA A 70 7.040 -2.686 1.035 1.00 0.00 C ATOM 887 C ALA A 70 6.082 -1.748 1.762 1.00 0.00 C ATOM 888 O ALA A 70 5.544 -0.810 1.172 1.00 0.00 O ATOM 889 CB ALA A 70 6.309 -3.912 0.514 1.00 0.00 C ATOM 0 H ALA A 70 8.124 -4.072 2.171 1.00 0.00 H new ATOM 0 HA ALA A 70 7.458 -2.152 0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.500 -3.600 -0.146 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.005 -4.543 -0.038 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.897 -4.474 1.352 1.00 0.00 H new ATOM 895 N ALA A 71 5.896 -2.003 3.053 1.00 0.00 N ATOM 896 CA ALA A 71 5.104 -1.132 3.904 1.00 0.00 C ATOM 897 C ALA A 71 5.751 0.235 3.967 1.00 0.00 C ATOM 898 O ALA A 71 5.071 1.255 3.984 1.00 0.00 O ATOM 899 CB ALA A 71 4.981 -1.708 5.306 1.00 0.00 C ATOM 0 H ALA A 71 6.288 -2.813 3.533 1.00 0.00 H new ATOM 0 HA ALA A 71 4.103 -1.048 3.480 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.384 -1.037 5.924 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.498 -2.684 5.257 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.974 -1.816 5.743 1.00 0.00 H new ATOM 905 N ARG A 72 7.078 0.243 3.980 1.00 0.00 N ATOM 906 CA ARG A 72 7.830 1.479 4.049 1.00 0.00 C ATOM 907 C ARG A 72 7.658 2.280 2.764 1.00 0.00 C ATOM 908 O ARG A 72 7.542 3.497 2.804 1.00 0.00 O ATOM 909 CB ARG A 72 9.313 1.198 4.295 1.00 0.00 C ATOM 910 CG ARG A 72 10.108 2.430 4.705 1.00 0.00 C ATOM 911 CD ARG A 72 9.674 2.946 6.069 1.00 0.00 C ATOM 912 NE ARG A 72 9.919 1.963 7.124 1.00 0.00 N ATOM 913 CZ ARG A 72 9.602 2.135 8.407 1.00 0.00 C ATOM 914 NH1 ARG A 72 9.019 3.256 8.813 1.00 0.00 N ATOM 915 NH2 ARG A 72 9.877 1.178 9.285 1.00 0.00 N ATOM 0 H ARG A 72 7.653 -0.599 3.943 1.00 0.00 H new ATOM 0 HA ARG A 72 7.444 2.064 4.884 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.406 0.440 5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.750 0.779 3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 72 11.170 2.188 4.728 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.976 3.214 3.959 1.00 0.00 H new ATOM 0 HD2 ARG A 72 10.212 3.866 6.298 1.00 0.00 H new ATOM 0 HD3 ARG A 72 8.613 3.195 6.043 1.00 0.00 H new ATOM 0 HE ARG A 72 10.364 1.084 6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.810 3.994 8.141 1.00 0.00 H new ATOM 0 HH12 ARG A 72 8.780 3.379 9.797 1.00 0.00 H new ATOM 0 HH21 ARG A 72 10.328 0.317 8.976 1.00 0.00 H new ATOM 0 HH22 ARG A 72 9.637 1.304 10.268 1.00 0.00 H new ATOM 929 N ILE A 73 7.641 1.580 1.630 1.00 0.00 N ATOM 930 CA ILE A 73 7.430 2.217 0.329 1.00 0.00 C ATOM 931 C ILE A 73 6.074 2.927 0.295 1.00 0.00 C ATOM 932 O ILE A 73 5.975 4.102 -0.075 1.00 0.00 O ATOM 933 CB ILE A 73 7.493 1.188 -0.826 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.852 0.483 -0.858 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.221 1.865 -2.164 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.966 -0.564 -1.950 1.00 0.00 C ATOM 0 H ILE A 73 7.771 0.569 1.585 1.00 0.00 H new ATOM 0 HA ILE A 73 8.231 2.944 0.191 1.00 0.00 H new ATOM 0 HB ILE A 73 6.721 0.439 -0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.635 1.228 -0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.030 0.010 0.108 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.270 1.125 -2.963 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.229 2.317 -2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.969 2.638 -2.339 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.954 -1.022 -1.913 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.205 -1.330 -1.800 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.820 -0.093 -2.922 1.00 0.00 H new ATOM 948 N ILE A 74 5.040 2.202 0.703 1.00 0.00 N ATOM 949 CA ILE A 74 3.686 2.744 0.744 1.00 0.00 C ATOM 950 C ILE A 74 3.584 3.871 1.771 1.00 0.00 C ATOM 951 O ILE A 74 3.021 4.930 1.496 1.00 0.00 O ATOM 952 CB ILE A 74 2.656 1.644 1.093 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.700 0.527 0.056 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.248 2.228 1.185 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.882 -0.684 0.445 1.00 0.00 C ATOM 0 H ILE A 74 5.113 1.233 1.012 1.00 0.00 H new ATOM 0 HA ILE A 74 3.463 3.138 -0.248 1.00 0.00 H new ATOM 0 HB ILE A 74 2.918 1.228 2.066 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.337 0.911 -0.897 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.736 0.223 -0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.541 1.436 1.431 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.221 2.993 1.961 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.975 2.673 0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 74 1.957 -1.440 -0.336 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.260 -1.092 1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.839 -0.394 0.570 1.00 0.00 H new ATOM 967 N ASN A 75 4.151 3.634 2.948 1.00 0.00 N ATOM 968 CA ASN A 75 4.101 4.596 4.047 1.00 0.00 C ATOM 969 C ASN A 75 4.834 5.879 3.679 1.00 0.00 C ATOM 970 O ASN A 75 4.416 6.975 4.045 1.00 0.00 O ATOM 971 CB ASN A 75 4.717 3.975 5.297 1.00 0.00 C ATOM 972 CG ASN A 75 4.368 4.734 6.559 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.349 5.416 6.625 1.00 0.00 O ATOM 974 ND2 ASN A 75 5.195 4.594 7.580 1.00 0.00 N ATOM 0 H ASN A 75 4.656 2.776 3.169 1.00 0.00 H new ATOM 0 HA ASN A 75 3.059 4.848 4.245 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.375 2.944 5.392 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.801 3.943 5.185 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.997 5.062 8.464 1.00 0.00 H new ATOM 0 HD22 ASN A 75 6.031 4.018 7.484 1.00 0.00 H new ATOM 981 N ASP A 76 5.928 5.725 2.954 1.00 0.00 N ATOM 982 CA ASP A 76 6.676 6.861 2.422 1.00 0.00 C ATOM 983 C ASP A 76 5.771 7.738 1.562 1.00 0.00 C ATOM 984 O ASP A 76 5.793 8.968 1.656 1.00 0.00 O ATOM 985 CB ASP A 76 7.863 6.364 1.594 1.00 0.00 C ATOM 986 CG ASP A 76 8.588 7.479 0.876 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.532 8.052 1.461 1.00 0.00 O ATOM 988 OD2 ASP A 76 8.237 7.770 -0.287 1.00 0.00 O ATOM 0 H ASP A 76 6.325 4.816 2.716 1.00 0.00 H new ATOM 0 HA ASP A 76 7.047 7.456 3.256 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.563 5.844 2.248 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.510 5.637 0.863 1.00 0.00 H new ATOM 993 N LEU A 77 4.966 7.088 0.732 1.00 0.00 N ATOM 994 CA LEU A 77 4.001 7.781 -0.109 1.00 0.00 C ATOM 995 C LEU A 77 2.966 8.493 0.763 1.00 0.00 C ATOM 996 O LEU A 77 2.617 9.648 0.511 1.00 0.00 O ATOM 997 CB LEU A 77 3.334 6.777 -1.064 1.00 0.00 C ATOM 998 CG LEU A 77 2.362 7.357 -2.103 1.00 0.00 C ATOM 999 CD1 LEU A 77 2.268 6.429 -3.302 1.00 0.00 C ATOM 1000 CD2 LEU A 77 0.975 7.559 -1.508 1.00 0.00 C ATOM 0 H LEU A 77 4.963 6.074 0.623 1.00 0.00 H new ATOM 0 HA LEU A 77 4.510 8.536 -0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.119 6.239 -1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 77 2.794 6.044 -0.465 1.00 0.00 H new ATOM 0 HG LEU A 77 2.747 8.327 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 77 1.577 6.848 -4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.253 6.319 -3.755 1.00 0.00 H new ATOM 0 HD13 LEU A 77 1.906 5.453 -2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 77 0.310 7.970 -2.267 1.00 0.00 H new ATOM 0 HD22 LEU A 77 0.584 6.602 -1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.037 8.250 -0.667 1.00 0.00 H new ATOM 1012 N LEU A 78 2.499 7.805 1.800 1.00 0.00 N ATOM 1013 CA LEU A 78 1.520 8.370 2.723 1.00 0.00 C ATOM 1014 C LEU A 78 2.096 9.609 3.406 1.00 0.00 C ATOM 1015 O LEU A 78 1.424 10.636 3.535 1.00 0.00 O ATOM 1016 CB LEU A 78 1.119 7.339 3.784 1.00 0.00 C ATOM 1017 CG LEU A 78 0.768 5.943 3.258 1.00 0.00 C ATOM 1018 CD1 LEU A 78 0.276 5.056 4.389 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.273 6.018 2.154 1.00 0.00 C ATOM 0 H LEU A 78 2.784 6.851 2.023 1.00 0.00 H new ATOM 0 HA LEU A 78 0.635 8.650 2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.937 7.243 4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.261 7.726 4.334 1.00 0.00 H new ATOM 0 HG LEU A 78 1.674 5.506 2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 78 0.031 4.069 3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 78 1.056 4.963 5.145 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.613 5.499 4.838 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.502 5.013 1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.180 6.482 2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 78 0.115 6.613 1.328 1.00 0.00 H new