USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 519 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 16 ASN : amide:sc= 1.79 K(o=3.1,f=-7.5!) USER MOD Set 1.2: A 63 LYS NZ :NH3+ -150:sc= 1.29 (180deg=0) USER MOD Set 2.1: A 34 CYS SG : rot -132:sc= 0.578 USER MOD Set 2.2: A 37 CYS SG : rot -77:sc= 0.84 USER MOD Set 2.3: A 54 CYS SG : rot 133:sc= 0.323 USER MOD Set 2.4: A 58 HIS : no HE2:sc= -0.0617 K(o=1.7,f=-6.5!) USER MOD Set 3.1: A 39 GLN : amide:sc= -0.659! K(o=-0.28!,f=-3.5) USER MOD Set 3.2: A 56 HIS : no HD1:sc= 0.384 K(o=-0.28,f=-11!) USER MOD Set 4.1: A 14 GLN : amide:sc= -0.722 K(o=-0.89,f=-2.1!) USER MOD Set 4.2: A 30 MET CE :methyl -144:sc= -0.167 (180deg=-0.421) USER MOD Set 5.1: A 5 CYS SG : rot -124:sc= -0.2 USER MOD Set 5.2: A 8 CYS SG : rot -153:sc= -0.465 USER MOD Set 5.3: A 21 CYS SG : rot -156:sc= -0.624 USER MOD Set 5.4: A 24 CYS SG : rot 175:sc= -4.16! USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.0469 K(o=-0.047,f=-2.8!) USER MOD Single : A 9 GLN : amide:sc= -1.7! C(o=-1.7!,f=-6.6!) USER MOD Single : A 10 HIS : no HE2:sc= 0.455 K(o=0.46,f=-2!) USER MOD Single : A 18 HIS : no HE2:sc= 1.06 K(o=1.1,f=-3.3!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 148:sc= 0.416! (180deg=-3.13!) USER MOD Single : A 38 HIS : no HD1:sc= 0.786 K(o=0.79,f=-2.9!) USER MOD Single : A 42 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.083) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -1.37! K(o=-1.4!,f=-0.0063) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 63.696 -2.545 7.062 1.00 0.00 N ATOM 34 CA LEU A 3 64.477 -1.337 6.865 1.00 0.00 C ATOM 35 C LEU A 3 64.519 -0.530 8.154 1.00 0.00 C ATOM 36 O LEU A 3 63.622 -0.630 8.994 1.00 0.00 O ATOM 37 CB LEU A 3 63.885 -0.488 5.736 1.00 0.00 C ATOM 38 CG LEU A 3 64.080 -1.046 4.325 1.00 0.00 C ATOM 39 CD1 LEU A 3 63.319 -0.206 3.312 1.00 0.00 C ATOM 40 CD2 LEU A 3 65.559 -1.086 3.973 1.00 0.00 C ATOM 0 HA LEU A 3 65.491 -1.623 6.587 1.00 0.00 H new ATOM 0 HB2 LEU A 3 62.817 -0.368 5.917 1.00 0.00 H new ATOM 0 HB3 LEU A 3 64.330 0.506 5.780 1.00 0.00 H new ATOM 0 HG LEU A 3 63.687 -2.062 4.297 1.00 0.00 H new ATOM 0 HD11 LEU A 3 63.468 -0.617 2.313 1.00 0.00 H new ATOM 0 HD12 LEU A 3 62.256 -0.218 3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 3 63.686 0.820 3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 3 65.683 -1.485 2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 3 65.971 -0.078 4.017 1.00 0.00 H new ATOM 0 HD23 LEU A 3 66.085 -1.724 4.683 1.00 0.00 H new ATOM 52 N HIS A 4 65.567 0.256 8.313 1.00 0.00 N ATOM 53 CA HIS A 4 65.715 1.101 9.484 1.00 0.00 C ATOM 54 C HIS A 4 65.652 2.558 9.061 1.00 0.00 C ATOM 55 O HIS A 4 65.801 2.868 7.881 1.00 0.00 O ATOM 56 CB HIS A 4 67.033 0.811 10.209 1.00 0.00 C ATOM 57 CG HIS A 4 67.196 -0.625 10.611 1.00 0.00 C ATOM 58 ND1 HIS A 4 68.226 -1.413 10.156 1.00 0.00 N ATOM 59 CD2 HIS A 4 66.452 -1.413 11.422 1.00 0.00 C ATOM 60 CE1 HIS A 4 68.111 -2.625 10.664 1.00 0.00 C ATOM 61 NE2 HIS A 4 67.041 -2.654 11.437 1.00 0.00 N ATOM 0 H HIS A 4 66.332 0.327 7.642 1.00 0.00 H new ATOM 0 HA HIS A 4 64.902 0.888 10.178 1.00 0.00 H new ATOM 0 HB2 HIS A 4 67.863 1.095 9.562 1.00 0.00 H new ATOM 0 HB3 HIS A 4 67.094 1.437 11.099 1.00 0.00 H new ATOM 0 HD2 HIS A 4 65.561 -1.120 11.958 1.00 0.00 H new ATOM 0 HE1 HIS A 4 68.779 -3.453 10.479 1.00 0.00 H new ATOM 0 HE2 HIS A 4 66.707 -3.464 11.959 1.00 0.00 H new ATOM 70 N CYS A 5 65.418 3.441 10.015 1.00 0.00 N ATOM 71 CA CYS A 5 65.269 4.860 9.721 1.00 0.00 C ATOM 72 C CYS A 5 66.657 5.482 9.624 1.00 0.00 C ATOM 73 O CYS A 5 67.291 5.719 10.641 1.00 0.00 O ATOM 74 CB CYS A 5 64.438 5.528 10.827 1.00 0.00 C ATOM 75 SG CYS A 5 63.667 7.114 10.387 1.00 0.00 S ATOM 0 H CYS A 5 65.326 3.203 11.003 1.00 0.00 H new ATOM 0 HA CYS A 5 64.748 5.005 8.774 1.00 0.00 H new ATOM 0 HB2 CYS A 5 63.653 4.837 11.134 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.080 5.686 11.693 1.00 0.00 H new ATOM 0 HG CYS A 5 64.039 8.027 11.234 1.00 0.00 H new ATOM 80 N PRO A 6 67.128 5.755 8.396 1.00 0.00 N ATOM 81 CA PRO A 6 68.545 6.056 8.111 1.00 0.00 C ATOM 82 C PRO A 6 69.195 7.052 9.070 1.00 0.00 C ATOM 83 O PRO A 6 70.335 6.859 9.495 1.00 0.00 O ATOM 84 CB PRO A 6 68.496 6.639 6.701 1.00 0.00 C ATOM 85 CG PRO A 6 67.314 5.991 6.071 1.00 0.00 C ATOM 86 CD PRO A 6 66.304 5.813 7.172 1.00 0.00 C ATOM 0 HA PRO A 6 69.156 5.160 8.222 1.00 0.00 H new ATOM 0 HB2 PRO A 6 68.389 7.724 6.723 1.00 0.00 H new ATOM 0 HB3 PRO A 6 69.410 6.420 6.149 1.00 0.00 H new ATOM 0 HG2 PRO A 6 66.912 6.609 5.268 1.00 0.00 H new ATOM 0 HG3 PRO A 6 67.584 5.031 5.630 1.00 0.00 H new ATOM 0 HD2 PRO A 6 65.597 6.642 7.204 1.00 0.00 H new ATOM 0 HD3 PRO A 6 65.722 4.902 7.038 1.00 0.00 H new ATOM 94 N GLN A 7 68.469 8.101 9.423 1.00 0.00 N ATOM 95 CA GLN A 7 69.042 9.186 10.208 1.00 0.00 C ATOM 96 C GLN A 7 69.196 8.810 11.685 1.00 0.00 C ATOM 97 O GLN A 7 70.246 9.040 12.283 1.00 0.00 O ATOM 98 CB GLN A 7 68.186 10.447 10.075 1.00 0.00 C ATOM 99 CG GLN A 7 67.907 10.859 8.634 1.00 0.00 C ATOM 100 CD GLN A 7 69.161 10.926 7.781 1.00 0.00 C ATOM 101 OE1 GLN A 7 69.532 9.953 7.127 1.00 0.00 O ATOM 102 NE2 GLN A 7 69.830 12.065 7.793 1.00 0.00 N ATOM 0 H GLN A 7 67.486 8.225 9.180 1.00 0.00 H new ATOM 0 HA GLN A 7 70.039 9.380 9.812 1.00 0.00 H new ATOM 0 HB2 GLN A 7 67.237 10.285 10.586 1.00 0.00 H new ATOM 0 HB3 GLN A 7 68.687 11.269 10.586 1.00 0.00 H new ATOM 0 HG2 GLN A 7 67.209 10.150 8.188 1.00 0.00 H new ATOM 0 HG3 GLN A 7 67.419 11.833 8.629 1.00 0.00 H new ATOM 0 HE21 GLN A 7 69.490 12.850 8.348 1.00 0.00 H new ATOM 0 HE22 GLN A 7 70.686 12.159 7.247 1.00 0.00 H new ATOM 111 N CYS A 8 68.163 8.216 12.264 1.00 0.00 N ATOM 112 CA CYS A 8 68.149 7.939 13.702 1.00 0.00 C ATOM 113 C CYS A 8 68.385 6.459 13.999 1.00 0.00 C ATOM 114 O CYS A 8 68.474 6.060 15.162 1.00 0.00 O ATOM 115 CB CYS A 8 66.808 8.370 14.290 1.00 0.00 C ATOM 116 SG CYS A 8 65.383 7.567 13.512 1.00 0.00 S ATOM 0 H CYS A 8 67.324 7.916 11.767 1.00 0.00 H new ATOM 0 HA CYS A 8 68.961 8.504 14.159 1.00 0.00 H new ATOM 0 HB2 CYS A 8 66.801 8.149 15.357 1.00 0.00 H new ATOM 0 HB3 CYS A 8 66.706 9.450 14.188 1.00 0.00 H new ATOM 0 HG CYS A 8 64.341 8.338 13.615 1.00 0.00 H new ATOM 121 N GLN A 9 68.464 5.663 12.938 1.00 0.00 N ATOM 122 CA GLN A 9 68.620 4.211 13.021 1.00 0.00 C ATOM 123 C GLN A 9 67.667 3.583 14.026 1.00 0.00 C ATOM 124 O GLN A 9 68.057 3.187 15.125 1.00 0.00 O ATOM 125 CB GLN A 9 70.053 3.811 13.332 1.00 0.00 C ATOM 126 CG GLN A 9 71.039 4.168 12.232 1.00 0.00 C ATOM 127 CD GLN A 9 70.816 3.372 10.956 1.00 0.00 C ATOM 128 OE1 GLN A 9 69.694 2.975 10.633 1.00 0.00 O ATOM 129 NE2 GLN A 9 71.888 3.137 10.219 1.00 0.00 N ATOM 0 H GLN A 9 68.421 6.012 11.980 1.00 0.00 H new ATOM 0 HA GLN A 9 68.364 3.825 12.034 1.00 0.00 H new ATOM 0 HB2 GLN A 9 70.364 4.296 14.258 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.091 2.736 13.507 1.00 0.00 H new ATOM 0 HG2 GLN A 9 70.958 5.232 12.009 1.00 0.00 H new ATOM 0 HG3 GLN A 9 72.054 3.994 12.590 1.00 0.00 H new ATOM 0 HE21 GLN A 9 72.799 3.482 10.520 1.00 0.00 H new ATOM 0 HE22 GLN A 9 71.804 2.611 9.349 1.00 0.00 H new ATOM 138 N HIS A 10 66.409 3.527 13.644 1.00 0.00 N ATOM 139 CA HIS A 10 65.386 2.866 14.433 1.00 0.00 C ATOM 140 C HIS A 10 64.487 2.077 13.503 1.00 0.00 C ATOM 141 O HIS A 10 64.546 2.266 12.288 1.00 0.00 O ATOM 142 CB HIS A 10 64.572 3.880 15.241 1.00 0.00 C ATOM 143 CG HIS A 10 65.119 4.152 16.610 1.00 0.00 C ATOM 144 ND1 HIS A 10 66.328 4.776 16.842 1.00 0.00 N ATOM 145 CD2 HIS A 10 64.599 3.885 17.831 1.00 0.00 C ATOM 146 CE1 HIS A 10 66.519 4.884 18.143 1.00 0.00 C ATOM 147 NE2 HIS A 10 65.486 4.352 18.765 1.00 0.00 N ATOM 0 H HIS A 10 66.064 3.938 12.777 1.00 0.00 H new ATOM 0 HA HIS A 10 65.861 2.191 15.145 1.00 0.00 H new ATOM 0 HB2 HIS A 10 64.526 4.817 14.687 1.00 0.00 H new ATOM 0 HB3 HIS A 10 63.549 3.516 15.336 1.00 0.00 H new ATOM 0 HD1 HIS A 10 66.972 5.102 16.121 1.00 0.00 H new ATOM 0 HD2 HIS A 10 63.658 3.394 18.032 1.00 0.00 H new ATOM 0 HE1 HIS A 10 67.378 5.333 18.619 1.00 0.00 H new ATOM 156 N VAL A 11 63.679 1.196 14.060 1.00 0.00 N ATOM 157 CA VAL A 11 62.818 0.339 13.259 1.00 0.00 C ATOM 158 C VAL A 11 61.774 1.148 12.487 1.00 0.00 C ATOM 159 O VAL A 11 61.132 2.050 13.030 1.00 0.00 O ATOM 160 CB VAL A 11 62.113 -0.730 14.134 1.00 0.00 C ATOM 161 CG1 VAL A 11 61.248 -0.086 15.208 1.00 0.00 C ATOM 162 CG2 VAL A 11 61.288 -1.679 13.274 1.00 0.00 C ATOM 0 H VAL A 11 63.599 1.053 15.067 1.00 0.00 H new ATOM 0 HA VAL A 11 63.462 -0.167 12.539 1.00 0.00 H new ATOM 0 HB VAL A 11 62.889 -1.309 14.635 1.00 0.00 H new ATOM 0 HG11 VAL A 11 60.768 -0.863 15.803 1.00 0.00 H new ATOM 0 HG12 VAL A 11 61.871 0.533 15.854 1.00 0.00 H new ATOM 0 HG13 VAL A 11 60.485 0.534 14.737 1.00 0.00 H new ATOM 0 HG21 VAL A 11 60.804 -2.419 13.911 1.00 0.00 H new ATOM 0 HG22 VAL A 11 60.529 -1.113 12.733 1.00 0.00 H new ATOM 0 HG23 VAL A 11 61.940 -2.184 12.562 1.00 0.00 H new ATOM 172 N LEU A 12 61.662 0.852 11.201 1.00 0.00 N ATOM 173 CA LEU A 12 60.568 1.357 10.393 1.00 0.00 C ATOM 174 C LEU A 12 59.506 0.279 10.300 1.00 0.00 C ATOM 175 O LEU A 12 59.664 -0.684 9.557 1.00 0.00 O ATOM 176 CB LEU A 12 61.043 1.738 8.986 1.00 0.00 C ATOM 177 CG LEU A 12 61.945 2.971 8.901 1.00 0.00 C ATOM 178 CD1 LEU A 12 62.416 3.182 7.471 1.00 0.00 C ATOM 179 CD2 LEU A 12 61.208 4.204 9.402 1.00 0.00 C ATOM 0 H LEU A 12 62.321 0.261 10.694 1.00 0.00 H new ATOM 0 HA LEU A 12 60.165 2.255 10.861 1.00 0.00 H new ATOM 0 HB2 LEU A 12 61.578 0.889 8.561 1.00 0.00 H new ATOM 0 HB3 LEU A 12 60.167 1.908 8.360 1.00 0.00 H new ATOM 0 HG LEU A 12 62.817 2.807 9.535 1.00 0.00 H new ATOM 0 HD11 LEU A 12 63.057 4.063 7.425 1.00 0.00 H new ATOM 0 HD12 LEU A 12 62.976 2.308 7.140 1.00 0.00 H new ATOM 0 HD13 LEU A 12 61.553 3.327 6.821 1.00 0.00 H new ATOM 0 HD21 LEU A 12 61.864 5.072 9.335 1.00 0.00 H new ATOM 0 HD22 LEU A 12 60.321 4.371 8.791 1.00 0.00 H new ATOM 0 HD23 LEU A 12 60.911 4.053 10.440 1.00 0.00 H new ATOM 191 N ASP A 13 58.451 0.418 11.082 1.00 0.00 N ATOM 192 CA ASP A 13 57.400 -0.589 11.124 1.00 0.00 C ATOM 193 C ASP A 13 56.659 -0.677 9.798 1.00 0.00 C ATOM 194 O ASP A 13 55.934 0.245 9.417 1.00 0.00 O ATOM 195 CB ASP A 13 56.404 -0.290 12.248 1.00 0.00 C ATOM 196 CG ASP A 13 56.922 -0.685 13.616 1.00 0.00 C ATOM 197 OD1 ASP A 13 57.588 0.141 14.270 1.00 0.00 O ATOM 198 OD2 ASP A 13 56.649 -1.827 14.049 1.00 0.00 O ATOM 0 H ASP A 13 58.297 1.217 11.697 1.00 0.00 H new ATOM 0 HA ASP A 13 57.881 -1.548 11.316 1.00 0.00 H new ATOM 0 HB2 ASP A 13 56.172 0.775 12.247 1.00 0.00 H new ATOM 0 HB3 ASP A 13 55.472 -0.820 12.051 1.00 0.00 H new ATOM 203 N GLN A 14 56.869 -1.780 9.081 1.00 0.00 N ATOM 204 CA GLN A 14 56.086 -2.064 7.886 1.00 0.00 C ATOM 205 C GLN A 14 54.714 -2.573 8.300 1.00 0.00 C ATOM 206 O GLN A 14 54.544 -3.760 8.586 1.00 0.00 O ATOM 207 CB GLN A 14 56.758 -3.115 6.986 1.00 0.00 C ATOM 208 CG GLN A 14 58.102 -2.701 6.401 1.00 0.00 C ATOM 209 CD GLN A 14 59.250 -2.858 7.378 1.00 0.00 C ATOM 210 OE1 GLN A 14 59.228 -3.728 8.250 1.00 0.00 O ATOM 211 NE2 GLN A 14 60.269 -2.028 7.227 1.00 0.00 N ATOM 0 H GLN A 14 57.570 -2.485 9.307 1.00 0.00 H new ATOM 0 HA GLN A 14 56.005 -1.139 7.315 1.00 0.00 H new ATOM 0 HB2 GLN A 14 56.897 -4.029 7.563 1.00 0.00 H new ATOM 0 HB3 GLN A 14 56.081 -3.355 6.166 1.00 0.00 H new ATOM 0 HG2 GLN A 14 58.305 -3.299 5.513 1.00 0.00 H new ATOM 0 HG3 GLN A 14 58.046 -1.661 6.079 1.00 0.00 H new ATOM 0 HE21 GLN A 14 60.247 -1.322 6.492 1.00 0.00 H new ATOM 0 HE22 GLN A 14 61.077 -2.094 7.846 1.00 0.00 H new ATOM 220 N ASP A 15 53.747 -1.677 8.354 1.00 0.00 N ATOM 221 CA ASP A 15 52.403 -2.046 8.770 1.00 0.00 C ATOM 222 C ASP A 15 51.467 -2.083 7.568 1.00 0.00 C ATOM 223 O ASP A 15 51.336 -3.113 6.903 1.00 0.00 O ATOM 224 CB ASP A 15 51.881 -1.072 9.833 1.00 0.00 C ATOM 225 CG ASP A 15 50.498 -1.439 10.336 1.00 0.00 C ATOM 226 OD1 ASP A 15 50.392 -2.331 11.200 1.00 0.00 O ATOM 227 OD2 ASP A 15 49.512 -0.829 9.873 1.00 0.00 O ATOM 0 H ASP A 15 53.864 -0.692 8.117 1.00 0.00 H new ATOM 0 HA ASP A 15 52.438 -3.043 9.210 1.00 0.00 H new ATOM 0 HB2 ASP A 15 52.575 -1.052 10.673 1.00 0.00 H new ATOM 0 HB3 ASP A 15 51.856 -0.065 9.416 1.00 0.00 H new ATOM 232 N ASN A 16 50.849 -0.951 7.273 1.00 0.00 N ATOM 233 CA ASN A 16 49.935 -0.847 6.149 1.00 0.00 C ATOM 234 C ASN A 16 50.185 0.439 5.381 1.00 0.00 C ATOM 235 O ASN A 16 50.029 1.535 5.920 1.00 0.00 O ATOM 236 CB ASN A 16 48.472 -0.893 6.615 1.00 0.00 C ATOM 237 CG ASN A 16 48.030 -2.277 7.055 1.00 0.00 C ATOM 238 OD1 ASN A 16 47.551 -3.073 6.247 1.00 0.00 O ATOM 239 ND2 ASN A 16 48.179 -2.569 8.335 1.00 0.00 N ATOM 0 H ASN A 16 50.965 -0.086 7.801 1.00 0.00 H new ATOM 0 HA ASN A 16 50.116 -1.700 5.495 1.00 0.00 H new ATOM 0 HB2 ASN A 16 48.338 -0.196 7.442 1.00 0.00 H new ATOM 0 HB3 ASN A 16 47.828 -0.553 5.804 1.00 0.00 H new ATOM 0 HD21 ASN A 16 47.893 -3.483 8.686 1.00 0.00 H new ATOM 0 HD22 ASN A 16 48.580 -1.881 8.972 1.00 0.00 H new ATOM 246 N GLY A 17 50.608 0.301 4.135 1.00 0.00 N ATOM 247 CA GLY A 17 50.760 1.456 3.276 1.00 0.00 C ATOM 248 C GLY A 17 52.135 2.089 3.360 1.00 0.00 C ATOM 249 O GLY A 17 52.896 2.049 2.400 1.00 0.00 O ATOM 0 H GLY A 17 50.849 -0.591 3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.566 1.161 2.245 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.009 2.199 3.542 1.00 0.00 H new ATOM 253 N HIS A 18 52.459 2.679 4.504 1.00 0.00 N ATOM 254 CA HIS A 18 53.718 3.405 4.648 1.00 0.00 C ATOM 255 C HIS A 18 54.496 2.917 5.870 1.00 0.00 C ATOM 256 O HIS A 18 53.971 2.152 6.680 1.00 0.00 O ATOM 257 CB HIS A 18 53.467 4.915 4.758 1.00 0.00 C ATOM 258 CG HIS A 18 52.721 5.513 3.594 1.00 0.00 C ATOM 259 ND1 HIS A 18 52.905 5.114 2.284 1.00 0.00 N ATOM 260 CD2 HIS A 18 51.781 6.488 3.553 1.00 0.00 C ATOM 261 CE1 HIS A 18 52.116 5.822 1.496 1.00 0.00 C ATOM 262 NE2 HIS A 18 51.423 6.659 2.240 1.00 0.00 N ATOM 0 H HIS A 18 51.874 2.671 5.340 1.00 0.00 H new ATOM 0 HA HIS A 18 54.314 3.212 3.756 1.00 0.00 H new ATOM 0 HB2 HIS A 18 52.906 5.111 5.672 1.00 0.00 H new ATOM 0 HB3 HIS A 18 54.426 5.423 4.858 1.00 0.00 H new ATOM 0 HD1 HIS A 18 53.549 4.387 1.974 1.00 0.00 H new ATOM 0 HD2 HIS A 18 51.386 7.031 4.399 1.00 0.00 H new ATOM 0 HE1 HIS A 18 52.050 5.730 0.422 1.00 0.00 H new ATOM 271 N ALA A 19 55.742 3.372 5.999 1.00 0.00 N ATOM 272 CA ALA A 19 56.594 2.983 7.116 1.00 0.00 C ATOM 273 C ALA A 19 56.565 4.047 8.203 1.00 0.00 C ATOM 274 O ALA A 19 56.431 5.238 7.914 1.00 0.00 O ATOM 275 CB ALA A 19 58.022 2.750 6.643 1.00 0.00 C ATOM 0 H ALA A 19 56.183 4.013 5.339 1.00 0.00 H new ATOM 0 HA ALA A 19 56.211 2.051 7.531 1.00 0.00 H new ATOM 0 HB1 ALA A 19 58.643 2.460 7.490 1.00 0.00 H new ATOM 0 HB2 ALA A 19 58.033 1.956 5.897 1.00 0.00 H new ATOM 0 HB3 ALA A 19 58.414 3.667 6.203 1.00 0.00 H new ATOM 281 N ARG A 20 56.684 3.616 9.450 1.00 0.00 N ATOM 282 CA ARG A 20 56.614 4.531 10.581 1.00 0.00 C ATOM 283 C ARG A 20 57.785 4.298 11.532 1.00 0.00 C ATOM 284 O ARG A 20 58.075 3.160 11.896 1.00 0.00 O ATOM 285 CB ARG A 20 55.287 4.343 11.327 1.00 0.00 C ATOM 286 CG ARG A 20 54.066 4.413 10.420 1.00 0.00 C ATOM 287 CD ARG A 20 52.779 4.124 11.178 1.00 0.00 C ATOM 288 NE ARG A 20 52.372 5.239 12.032 1.00 0.00 N ATOM 289 CZ ARG A 20 52.112 5.129 13.333 1.00 0.00 C ATOM 290 NH1 ARG A 20 52.234 3.954 13.945 1.00 0.00 N ATOM 291 NH2 ARG A 20 51.721 6.193 14.023 1.00 0.00 N ATOM 0 H ARG A 20 56.829 2.639 9.705 1.00 0.00 H new ATOM 0 HA ARG A 20 56.670 5.552 10.205 1.00 0.00 H new ATOM 0 HB2 ARG A 20 55.298 3.378 11.835 1.00 0.00 H new ATOM 0 HB3 ARG A 20 55.201 5.108 12.098 1.00 0.00 H new ATOM 0 HG2 ARG A 20 54.006 5.403 9.967 1.00 0.00 H new ATOM 0 HG3 ARG A 20 54.177 3.696 9.606 1.00 0.00 H new ATOM 0 HD2 ARG A 20 51.983 3.906 10.466 1.00 0.00 H new ATOM 0 HD3 ARG A 20 52.913 3.232 11.790 1.00 0.00 H new ATOM 0 HE ARG A 20 52.281 6.160 11.603 1.00 0.00 H new ATOM 0 HH11 ARG A 20 52.528 3.132 13.417 1.00 0.00 H new ATOM 0 HH12 ARG A 20 52.034 3.875 14.942 1.00 0.00 H new ATOM 0 HH21 ARG A 20 51.620 7.094 13.557 1.00 0.00 H new ATOM 0 HH22 ARG A 20 51.522 6.109 15.020 1.00 0.00 H new ATOM 305 N CYS A 21 58.465 5.373 11.914 1.00 0.00 N ATOM 306 CA CYS A 21 59.557 5.281 12.877 1.00 0.00 C ATOM 307 C CYS A 21 59.093 5.788 14.233 1.00 0.00 C ATOM 308 O CYS A 21 59.113 6.994 14.491 1.00 0.00 O ATOM 309 CB CYS A 21 60.774 6.093 12.420 1.00 0.00 C ATOM 310 SG CYS A 21 62.291 5.763 13.363 1.00 0.00 S ATOM 0 H CYS A 21 58.280 6.316 11.573 1.00 0.00 H new ATOM 0 HA CYS A 21 59.851 4.234 12.952 1.00 0.00 H new ATOM 0 HB2 CYS A 21 60.962 5.882 11.367 1.00 0.00 H new ATOM 0 HB3 CYS A 21 60.537 7.154 12.496 1.00 0.00 H new ATOM 0 HG CYS A 21 63.086 6.788 13.278 1.00 0.00 H new ATOM 315 N ARG A 22 58.659 4.868 15.081 1.00 0.00 N ATOM 316 CA ARG A 22 58.179 5.211 16.417 1.00 0.00 C ATOM 317 C ARG A 22 59.316 5.707 17.311 1.00 0.00 C ATOM 318 O ARG A 22 59.963 4.917 18.000 1.00 0.00 O ATOM 319 CB ARG A 22 57.488 4.004 17.061 1.00 0.00 C ATOM 320 CG ARG A 22 58.175 2.678 16.764 1.00 0.00 C ATOM 321 CD ARG A 22 57.736 1.576 17.715 1.00 0.00 C ATOM 322 NE ARG A 22 56.281 1.476 17.838 1.00 0.00 N ATOM 323 CZ ARG A 22 55.560 0.463 17.354 1.00 0.00 C ATOM 324 NH1 ARG A 22 56.127 -0.444 16.570 1.00 0.00 N ATOM 325 NH2 ARG A 22 54.261 0.383 17.616 1.00 0.00 N ATOM 0 H ARG A 22 58.628 3.871 14.868 1.00 0.00 H new ATOM 0 HA ARG A 22 57.458 6.021 16.312 1.00 0.00 H new ATOM 0 HB2 ARG A 22 57.451 4.151 18.140 1.00 0.00 H new ATOM 0 HB3 ARG A 22 56.457 3.956 16.710 1.00 0.00 H new ATOM 0 HG2 ARG A 22 57.956 2.379 15.739 1.00 0.00 H new ATOM 0 HG3 ARG A 22 59.255 2.807 16.834 1.00 0.00 H new ATOM 0 HD2 ARG A 22 58.132 0.623 17.366 1.00 0.00 H new ATOM 0 HD3 ARG A 22 58.167 1.759 18.699 1.00 0.00 H new ATOM 0 HE ARG A 22 55.788 2.226 18.323 1.00 0.00 H new ATOM 0 HH11 ARG A 22 57.117 -0.368 16.336 1.00 0.00 H new ATOM 0 HH12 ARG A 22 55.573 -1.217 16.202 1.00 0.00 H new ATOM 0 HH21 ARG A 22 53.811 1.097 18.189 1.00 0.00 H new ATOM 0 HH22 ARG A 22 53.713 -0.393 17.244 1.00 0.00 H new ATOM 339 N SER A 23 59.558 7.019 17.271 1.00 0.00 N ATOM 340 CA SER A 23 60.590 7.660 18.082 1.00 0.00 C ATOM 341 C SER A 23 60.776 9.118 17.659 1.00 0.00 C ATOM 342 O SER A 23 60.614 10.035 18.462 1.00 0.00 O ATOM 343 CB SER A 23 61.937 6.925 17.957 1.00 0.00 C ATOM 344 OG SER A 23 62.928 7.497 18.801 1.00 0.00 O ATOM 0 H SER A 23 59.042 7.666 16.674 1.00 0.00 H new ATOM 0 HA SER A 23 60.260 7.618 19.120 1.00 0.00 H new ATOM 0 HB2 SER A 23 61.803 5.874 18.213 1.00 0.00 H new ATOM 0 HB3 SER A 23 62.276 6.960 16.922 1.00 0.00 H new ATOM 0 HG SER A 23 63.769 7.005 18.698 1.00 0.00 H new ATOM 350 N CYS A 24 61.105 9.322 16.387 1.00 0.00 N ATOM 351 CA CYS A 24 61.541 10.631 15.910 1.00 0.00 C ATOM 352 C CYS A 24 60.402 11.473 15.332 1.00 0.00 C ATOM 353 O CYS A 24 60.561 12.676 15.131 1.00 0.00 O ATOM 354 CB CYS A 24 62.647 10.453 14.861 1.00 0.00 C ATOM 355 SG CYS A 24 62.239 9.293 13.522 1.00 0.00 S ATOM 0 H CYS A 24 61.078 8.599 15.668 1.00 0.00 H new ATOM 0 HA CYS A 24 61.921 11.175 16.775 1.00 0.00 H new ATOM 0 HB2 CYS A 24 62.876 11.425 14.425 1.00 0.00 H new ATOM 0 HB3 CYS A 24 63.552 10.107 15.361 1.00 0.00 H new ATOM 0 HG CYS A 24 63.191 9.300 12.637 1.00 0.00 H new ATOM 360 N GLY A 25 59.259 10.853 15.057 1.00 0.00 N ATOM 361 CA GLY A 25 58.193 11.550 14.346 1.00 0.00 C ATOM 362 C GLY A 25 58.531 11.695 12.875 1.00 0.00 C ATOM 363 O GLY A 25 57.793 12.293 12.095 1.00 0.00 O ATOM 0 H GLY A 25 59.049 9.887 15.310 1.00 0.00 H new ATOM 0 HA2 GLY A 25 57.257 11.002 14.456 1.00 0.00 H new ATOM 0 HA3 GLY A 25 58.039 12.535 14.787 1.00 0.00 H new ATOM 367 N GLU A 26 59.669 11.130 12.523 1.00 0.00 N ATOM 368 CA GLU A 26 60.197 11.148 11.176 1.00 0.00 C ATOM 369 C GLU A 26 59.786 9.862 10.468 1.00 0.00 C ATOM 370 O GLU A 26 60.300 8.776 10.760 1.00 0.00 O ATOM 371 CB GLU A 26 61.719 11.311 11.286 1.00 0.00 C ATOM 372 CG GLU A 26 62.564 10.637 10.223 1.00 0.00 C ATOM 373 CD GLU A 26 63.958 10.350 10.754 1.00 0.00 C ATOM 374 OE1 GLU A 26 64.103 9.402 11.580 1.00 0.00 O ATOM 375 OE2 GLU A 26 64.904 11.070 10.386 1.00 0.00 O ATOM 0 H GLU A 26 60.266 10.633 13.184 1.00 0.00 H new ATOM 0 HA GLU A 26 59.804 11.974 10.583 1.00 0.00 H new ATOM 0 HB2 GLU A 26 61.947 12.377 11.274 1.00 0.00 H new ATOM 0 HB3 GLU A 26 62.031 10.929 12.258 1.00 0.00 H new ATOM 0 HG2 GLU A 26 62.090 9.707 9.909 1.00 0.00 H new ATOM 0 HG3 GLU A 26 62.628 11.276 9.342 1.00 0.00 H new ATOM 382 N PHE A 27 58.809 9.987 9.583 1.00 0.00 N ATOM 383 CA PHE A 27 58.234 8.836 8.910 1.00 0.00 C ATOM 384 C PHE A 27 58.637 8.820 7.445 1.00 0.00 C ATOM 385 O PHE A 27 58.684 9.865 6.793 1.00 0.00 O ATOM 386 CB PHE A 27 56.707 8.856 9.024 1.00 0.00 C ATOM 387 CG PHE A 27 56.201 8.952 10.436 1.00 0.00 C ATOM 388 CD1 PHE A 27 56.314 7.879 11.303 1.00 0.00 C ATOM 389 CD2 PHE A 27 55.606 10.117 10.894 1.00 0.00 C ATOM 390 CE1 PHE A 27 55.847 7.964 12.601 1.00 0.00 C ATOM 391 CE2 PHE A 27 55.137 10.209 12.190 1.00 0.00 C ATOM 392 CZ PHE A 27 55.258 9.131 13.045 1.00 0.00 C ATOM 0 H PHE A 27 58.397 10.880 9.314 1.00 0.00 H new ATOM 0 HA PHE A 27 58.614 7.936 9.393 1.00 0.00 H new ATOM 0 HB2 PHE A 27 56.321 9.700 8.452 1.00 0.00 H new ATOM 0 HB3 PHE A 27 56.307 7.951 8.566 1.00 0.00 H new ATOM 0 HD1 PHE A 27 56.773 6.963 10.961 1.00 0.00 H new ATOM 0 HD2 PHE A 27 55.508 10.963 10.230 1.00 0.00 H new ATOM 0 HE1 PHE A 27 55.943 7.119 13.267 1.00 0.00 H new ATOM 0 HE2 PHE A 27 54.676 11.123 12.534 1.00 0.00 H new ATOM 0 HZ PHE A 27 54.893 9.201 14.059 1.00 0.00 H new ATOM 402 N ILE A 28 58.931 7.637 6.938 1.00 0.00 N ATOM 403 CA ILE A 28 59.266 7.474 5.537 1.00 0.00 C ATOM 404 C ILE A 28 58.104 6.807 4.820 1.00 0.00 C ATOM 405 O ILE A 28 57.795 5.639 5.073 1.00 0.00 O ATOM 406 CB ILE A 28 60.539 6.621 5.344 1.00 0.00 C ATOM 407 CG1 ILE A 28 61.705 7.189 6.163 1.00 0.00 C ATOM 408 CG2 ILE A 28 60.910 6.550 3.869 1.00 0.00 C ATOM 409 CD1 ILE A 28 62.085 8.607 5.788 1.00 0.00 C ATOM 0 H ILE A 28 58.944 6.772 7.479 1.00 0.00 H new ATOM 0 HA ILE A 28 59.459 8.463 5.121 1.00 0.00 H new ATOM 0 HB ILE A 28 60.332 5.612 5.701 1.00 0.00 H new ATOM 0 HG12 ILE A 28 61.441 7.162 7.220 1.00 0.00 H new ATOM 0 HG13 ILE A 28 62.574 6.544 6.035 1.00 0.00 H new ATOM 0 HG21 ILE A 28 61.809 5.946 3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 28 60.091 6.098 3.309 1.00 0.00 H new ATOM 0 HG23 ILE A 28 61.096 7.556 3.492 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.916 8.938 6.411 1.00 0.00 H new ATOM 0 HD12 ILE A 28 62.382 8.639 4.740 1.00 0.00 H new ATOM 0 HD13 ILE A 28 61.231 9.266 5.944 1.00 0.00 H new ATOM 421 N GLU A 29 57.442 7.545 3.945 1.00 0.00 N ATOM 422 CA GLU A 29 56.298 7.000 3.240 1.00 0.00 C ATOM 423 C GLU A 29 56.756 5.973 2.213 1.00 0.00 C ATOM 424 O GLU A 29 57.544 6.270 1.316 1.00 0.00 O ATOM 425 CB GLU A 29 55.463 8.100 2.569 1.00 0.00 C ATOM 426 CG GLU A 29 56.180 8.841 1.453 1.00 0.00 C ATOM 427 CD GLU A 29 55.300 9.034 0.236 1.00 0.00 C ATOM 428 OE1 GLU A 29 55.195 8.095 -0.580 1.00 0.00 O ATOM 429 OE2 GLU A 29 54.715 10.125 0.085 1.00 0.00 O ATOM 0 H GLU A 29 57.674 8.510 3.709 1.00 0.00 H new ATOM 0 HA GLU A 29 55.658 6.510 3.973 1.00 0.00 H new ATOM 0 HB2 GLU A 29 54.554 7.654 2.166 1.00 0.00 H new ATOM 0 HB3 GLU A 29 55.156 8.820 3.328 1.00 0.00 H new ATOM 0 HG2 GLU A 29 56.510 9.813 1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 29 57.075 8.287 1.168 1.00 0.00 H new ATOM 436 N MET A 30 56.297 4.749 2.380 1.00 0.00 N ATOM 437 CA MET A 30 56.558 3.715 1.404 1.00 0.00 C ATOM 438 C MET A 30 55.522 3.784 0.302 1.00 0.00 C ATOM 439 O MET A 30 54.335 3.576 0.539 1.00 0.00 O ATOM 440 CB MET A 30 56.566 2.335 2.061 1.00 0.00 C ATOM 441 CG MET A 30 57.870 2.023 2.775 1.00 0.00 C ATOM 442 SD MET A 30 57.883 0.386 3.528 1.00 0.00 S ATOM 443 CE MET A 30 59.600 0.265 4.018 1.00 0.00 C ATOM 0 H MET A 30 55.743 4.448 3.182 1.00 0.00 H new ATOM 0 HA MET A 30 57.545 3.878 0.971 1.00 0.00 H new ATOM 0 HB2 MET A 30 55.744 2.274 2.775 1.00 0.00 H new ATOM 0 HB3 MET A 30 56.384 1.576 1.300 1.00 0.00 H new ATOM 0 HG2 MET A 30 58.694 2.097 2.065 1.00 0.00 H new ATOM 0 HG3 MET A 30 58.045 2.773 3.546 1.00 0.00 H new ATOM 0 HE1 MET A 30 59.942 -0.762 3.893 1.00 0.00 H new ATOM 0 HE2 MET A 30 60.203 0.926 3.396 1.00 0.00 H new ATOM 0 HE3 MET A 30 59.702 0.557 5.063 1.00 0.00 H new ATOM 453 N LYS A 31 55.970 4.121 -0.891 1.00 0.00 N ATOM 454 CA LYS A 31 55.075 4.261 -2.021 1.00 0.00 C ATOM 455 C LYS A 31 54.887 2.911 -2.701 1.00 0.00 C ATOM 456 O LYS A 31 55.857 2.204 -2.979 1.00 0.00 O ATOM 457 CB LYS A 31 55.620 5.307 -2.999 1.00 0.00 C ATOM 458 CG LYS A 31 54.664 5.657 -4.127 1.00 0.00 C ATOM 459 CD LYS A 31 55.166 6.836 -4.953 1.00 0.00 C ATOM 460 CE LYS A 31 54.921 8.179 -4.269 1.00 0.00 C ATOM 461 NZ LYS A 31 55.811 8.397 -3.096 1.00 0.00 N ATOM 0 H LYS A 31 56.951 4.303 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 31 54.101 4.605 -1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 31 55.861 6.215 -2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 31 56.552 4.938 -3.428 1.00 0.00 H new ATOM 0 HG2 LYS A 31 54.533 4.790 -4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 31 53.685 5.895 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 31 56.233 6.716 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 31 54.671 6.831 -5.924 1.00 0.00 H new ATOM 0 HE2 LYS A 31 55.073 8.982 -4.990 1.00 0.00 H new ATOM 0 HE3 LYS A 31 53.881 8.233 -3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 56.019 9.412 -3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 55.338 8.060 -2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 56.699 7.872 -3.232 1.00 0.00 H new ATOM 475 N ALA A 32 53.633 2.552 -2.939 1.00 0.00 N ATOM 476 CA ALA A 32 53.294 1.246 -3.481 1.00 0.00 C ATOM 477 C ALA A 32 53.470 1.203 -4.993 1.00 0.00 C ATOM 478 O ALA A 32 52.643 1.729 -5.743 1.00 0.00 O ATOM 479 CB ALA A 32 51.867 0.879 -3.102 1.00 0.00 C ATOM 0 H ALA A 32 52.828 3.154 -2.763 1.00 0.00 H new ATOM 0 HA ALA A 32 53.979 0.516 -3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.622 -0.101 -3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.775 0.851 -2.016 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.180 1.623 -3.506 1.00 0.00 H new ATOM 485 N LEU A 33 54.555 0.586 -5.433 1.00 0.00 N ATOM 486 CA LEU A 33 54.810 0.411 -6.851 1.00 0.00 C ATOM 487 C LEU A 33 54.660 -1.057 -7.225 1.00 0.00 C ATOM 488 O LEU A 33 54.804 -1.942 -6.380 1.00 0.00 O ATOM 489 CB LEU A 33 56.219 0.892 -7.219 1.00 0.00 C ATOM 490 CG LEU A 33 56.522 2.363 -6.918 1.00 0.00 C ATOM 491 CD1 LEU A 33 57.919 2.722 -7.399 1.00 0.00 C ATOM 492 CD2 LEU A 33 55.489 3.271 -7.565 1.00 0.00 C ATOM 0 H LEU A 33 55.275 0.197 -4.824 1.00 0.00 H new ATOM 0 HA LEU A 33 54.085 1.008 -7.404 1.00 0.00 H new ATOM 0 HB2 LEU A 33 56.943 0.275 -6.687 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.375 0.719 -8.284 1.00 0.00 H new ATOM 0 HG LEU A 33 56.474 2.509 -5.839 1.00 0.00 H new ATOM 0 HD11 LEU A 33 58.121 3.770 -7.179 1.00 0.00 H new ATOM 0 HD12 LEU A 33 58.651 2.096 -6.889 1.00 0.00 H new ATOM 0 HD13 LEU A 33 57.987 2.557 -8.474 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.725 4.311 -7.337 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.501 3.124 -8.645 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.499 3.030 -7.177 1.00 0.00 H new ATOM 504 N CYS A 34 54.363 -1.314 -8.486 1.00 0.00 N ATOM 505 CA CYS A 34 54.285 -2.679 -8.975 1.00 0.00 C ATOM 506 C CYS A 34 55.694 -3.224 -9.177 1.00 0.00 C ATOM 507 O CYS A 34 56.527 -2.563 -9.792 1.00 0.00 O ATOM 508 CB CYS A 34 53.500 -2.724 -10.290 1.00 0.00 C ATOM 509 SG CYS A 34 53.234 -4.391 -10.945 1.00 0.00 S ATOM 0 H CYS A 34 54.172 -0.599 -9.188 1.00 0.00 H new ATOM 0 HA CYS A 34 53.764 -3.297 -8.244 1.00 0.00 H new ATOM 0 HB2 CYS A 34 52.531 -2.248 -10.137 1.00 0.00 H new ATOM 0 HB3 CYS A 34 54.031 -2.134 -11.037 1.00 0.00 H new ATOM 0 HG CYS A 34 53.552 -4.418 -12.205 1.00 0.00 H new ATOM 514 N PRO A 35 55.977 -4.433 -8.665 1.00 0.00 N ATOM 515 CA PRO A 35 57.320 -5.031 -8.711 1.00 0.00 C ATOM 516 C PRO A 35 57.919 -5.063 -10.119 1.00 0.00 C ATOM 517 O PRO A 35 59.124 -4.900 -10.292 1.00 0.00 O ATOM 518 CB PRO A 35 57.111 -6.461 -8.185 1.00 0.00 C ATOM 519 CG PRO A 35 55.633 -6.674 -8.170 1.00 0.00 C ATOM 520 CD PRO A 35 55.017 -5.317 -7.991 1.00 0.00 C ATOM 0 HA PRO A 35 58.027 -4.446 -8.123 1.00 0.00 H new ATOM 0 HB2 PRO A 35 57.605 -7.190 -8.827 1.00 0.00 H new ATOM 0 HB3 PRO A 35 57.533 -6.577 -7.187 1.00 0.00 H new ATOM 0 HG2 PRO A 35 55.297 -7.135 -9.099 1.00 0.00 H new ATOM 0 HG3 PRO A 35 55.344 -7.343 -7.359 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.027 -5.259 -8.444 1.00 0.00 H new ATOM 0 HD3 PRO A 35 54.901 -5.061 -6.938 1.00 0.00 H new ATOM 528 N ASP A 36 57.072 -5.262 -11.121 1.00 0.00 N ATOM 529 CA ASP A 36 57.530 -5.344 -12.506 1.00 0.00 C ATOM 530 C ASP A 36 57.632 -3.963 -13.167 1.00 0.00 C ATOM 531 O ASP A 36 58.708 -3.371 -13.214 1.00 0.00 O ATOM 532 CB ASP A 36 56.616 -6.270 -13.325 1.00 0.00 C ATOM 533 CG ASP A 36 55.144 -6.109 -12.986 1.00 0.00 C ATOM 534 OD1 ASP A 36 54.518 -5.114 -13.417 1.00 0.00 O ATOM 535 OD2 ASP A 36 54.595 -6.967 -12.278 1.00 0.00 O ATOM 0 H ASP A 36 56.065 -5.370 -11.003 1.00 0.00 H new ATOM 0 HA ASP A 36 58.535 -5.766 -12.487 1.00 0.00 H new ATOM 0 HB2 ASP A 36 56.762 -6.068 -14.386 1.00 0.00 H new ATOM 0 HB3 ASP A 36 56.911 -7.305 -13.154 1.00 0.00 H new ATOM 540 N CYS A 37 56.509 -3.452 -13.662 1.00 0.00 N ATOM 541 CA CYS A 37 56.473 -2.191 -14.404 1.00 0.00 C ATOM 542 C CYS A 37 56.869 -0.991 -13.539 1.00 0.00 C ATOM 543 O CYS A 37 57.230 0.063 -14.060 1.00 0.00 O ATOM 544 CB CYS A 37 55.079 -1.986 -15.011 1.00 0.00 C ATOM 545 SG CYS A 37 53.701 -2.432 -13.914 1.00 0.00 S ATOM 0 H CYS A 37 55.597 -3.898 -13.561 1.00 0.00 H new ATOM 0 HA CYS A 37 57.212 -2.257 -15.203 1.00 0.00 H new ATOM 0 HB2 CYS A 37 54.973 -0.940 -15.298 1.00 0.00 H new ATOM 0 HB3 CYS A 37 55.005 -2.577 -15.924 1.00 0.00 H new ATOM 0 HG CYS A 37 53.573 -3.725 -13.882 1.00 0.00 H new ATOM 550 N HIS A 38 56.792 -1.164 -12.221 1.00 0.00 N ATOM 551 CA HIS A 38 57.188 -0.131 -11.258 1.00 0.00 C ATOM 552 C HIS A 38 56.314 1.114 -11.340 1.00 0.00 C ATOM 553 O HIS A 38 56.685 2.175 -10.843 1.00 0.00 O ATOM 554 CB HIS A 38 58.668 0.234 -11.411 1.00 0.00 C ATOM 555 CG HIS A 38 59.581 -0.785 -10.803 1.00 0.00 C ATOM 556 ND1 HIS A 38 60.747 -1.213 -11.394 1.00 0.00 N ATOM 557 CD2 HIS A 38 59.489 -1.457 -9.635 1.00 0.00 C ATOM 558 CE1 HIS A 38 61.331 -2.107 -10.617 1.00 0.00 C ATOM 559 NE2 HIS A 38 60.586 -2.272 -9.540 1.00 0.00 N ATOM 0 H HIS A 38 56.454 -2.023 -11.788 1.00 0.00 H new ATOM 0 HA HIS A 38 57.038 -0.560 -10.267 1.00 0.00 H new ATOM 0 HB2 HIS A 38 58.904 0.341 -12.470 1.00 0.00 H new ATOM 0 HB3 HIS A 38 58.849 1.202 -10.944 1.00 0.00 H new ATOM 0 HD2 HIS A 38 58.695 -1.368 -8.908 1.00 0.00 H new ATOM 0 HE1 HIS A 38 62.260 -2.616 -10.827 1.00 0.00 H new ATOM 0 HE2 HIS A 38 60.793 -2.902 -8.765 1.00 0.00 H new ATOM 568 N GLN A 39 55.145 0.981 -11.950 1.00 0.00 N ATOM 569 CA GLN A 39 54.165 2.049 -11.920 1.00 0.00 C ATOM 570 C GLN A 39 53.412 2.013 -10.600 1.00 0.00 C ATOM 571 O GLN A 39 53.209 0.933 -10.031 1.00 0.00 O ATOM 572 CB GLN A 39 53.173 1.925 -13.076 1.00 0.00 C ATOM 573 CG GLN A 39 53.780 2.176 -14.443 1.00 0.00 C ATOM 574 CD GLN A 39 52.722 2.283 -15.525 1.00 0.00 C ATOM 575 OE1 GLN A 39 52.964 1.939 -16.681 1.00 0.00 O ATOM 576 NE2 GLN A 39 51.542 2.763 -15.157 1.00 0.00 N ATOM 0 H GLN A 39 54.857 0.150 -12.467 1.00 0.00 H new ATOM 0 HA GLN A 39 54.693 2.997 -12.023 1.00 0.00 H new ATOM 0 HB2 GLN A 39 52.738 0.926 -13.062 1.00 0.00 H new ATOM 0 HB3 GLN A 39 52.357 2.630 -12.918 1.00 0.00 H new ATOM 0 HG2 GLN A 39 54.365 3.095 -14.416 1.00 0.00 H new ATOM 0 HG3 GLN A 39 54.468 1.367 -14.688 1.00 0.00 H new ATOM 0 HE21 GLN A 39 51.383 3.037 -14.187 1.00 0.00 H new ATOM 0 HE22 GLN A 39 50.794 2.858 -15.843 1.00 0.00 H new ATOM 585 N PRO A 40 53.012 3.185 -10.085 1.00 0.00 N ATOM 586 CA PRO A 40 52.208 3.280 -8.868 1.00 0.00 C ATOM 587 C PRO A 40 50.886 2.538 -9.015 1.00 0.00 C ATOM 588 O PRO A 40 50.122 2.790 -9.950 1.00 0.00 O ATOM 589 CB PRO A 40 51.970 4.786 -8.691 1.00 0.00 C ATOM 590 CG PRO A 40 52.286 5.395 -10.014 1.00 0.00 C ATOM 591 CD PRO A 40 53.322 4.511 -10.644 1.00 0.00 C ATOM 0 HA PRO A 40 52.706 2.828 -8.010 1.00 0.00 H new ATOM 0 HB2 PRO A 40 50.939 4.989 -8.401 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.608 5.195 -7.908 1.00 0.00 H new ATOM 0 HG2 PRO A 40 51.394 5.455 -10.638 1.00 0.00 H new ATOM 0 HG3 PRO A 40 52.661 6.411 -9.895 1.00 0.00 H new ATOM 0 HD2 PRO A 40 53.250 4.517 -11.732 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.333 4.830 -10.390 1.00 0.00 H new ATOM 599 N LEU A 41 50.634 1.614 -8.102 1.00 0.00 N ATOM 600 CA LEU A 41 49.432 0.799 -8.153 1.00 0.00 C ATOM 601 C LEU A 41 48.192 1.640 -7.913 1.00 0.00 C ATOM 602 O LEU A 41 48.203 2.568 -7.105 1.00 0.00 O ATOM 603 CB LEU A 41 49.510 -0.333 -7.131 1.00 0.00 C ATOM 604 CG LEU A 41 50.579 -1.385 -7.420 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.573 -2.458 -6.348 1.00 0.00 C ATOM 606 CD2 LEU A 41 50.359 -2.000 -8.792 1.00 0.00 C ATOM 0 H LEU A 41 51.249 1.410 -7.314 1.00 0.00 H new ATOM 0 HA LEU A 41 49.361 0.366 -9.151 1.00 0.00 H new ATOM 0 HB2 LEU A 41 49.700 0.097 -6.148 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.539 -0.826 -7.081 1.00 0.00 H new ATOM 0 HG LEU A 41 51.554 -0.898 -7.412 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.341 -3.199 -6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 41 50.777 -2.004 -5.378 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.597 -2.943 -6.324 1.00 0.00 H new ATOM 0 HD21 LEU A 41 51.129 -2.748 -8.983 1.00 0.00 H new ATOM 0 HD22 LEU A 41 49.377 -2.473 -8.826 1.00 0.00 H new ATOM 0 HD23 LEU A 41 50.413 -1.221 -9.553 1.00 0.00 H new ATOM 618 N GLN A 42 47.126 1.308 -8.624 1.00 0.00 N ATOM 619 CA GLN A 42 45.880 2.041 -8.511 1.00 0.00 C ATOM 620 C GLN A 42 45.194 1.698 -7.198 1.00 0.00 C ATOM 621 O GLN A 42 44.812 0.547 -6.971 1.00 0.00 O ATOM 622 CB GLN A 42 44.964 1.715 -9.696 1.00 0.00 C ATOM 623 CG GLN A 42 43.726 2.595 -9.779 1.00 0.00 C ATOM 624 CD GLN A 42 44.053 4.063 -9.995 1.00 0.00 C ATOM 625 OE1 GLN A 42 43.313 4.945 -9.561 1.00 0.00 O ATOM 626 NE2 GLN A 42 45.158 4.337 -10.674 1.00 0.00 N ATOM 0 H GLN A 42 47.101 0.533 -9.287 1.00 0.00 H new ATOM 0 HA GLN A 42 46.094 3.110 -8.525 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.532 1.816 -10.621 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.653 0.673 -9.626 1.00 0.00 H new ATOM 0 HG2 GLN A 42 43.093 2.246 -10.595 1.00 0.00 H new ATOM 0 HG3 GLN A 42 43.149 2.489 -8.860 1.00 0.00 H new ATOM 0 HE21 GLN A 42 45.747 3.578 -11.018 1.00 0.00 H new ATOM 0 HE22 GLN A 42 45.420 5.307 -10.852 1.00 0.00 H new ATOM 635 N VAL A 43 45.065 2.694 -6.331 1.00 0.00 N ATOM 636 CA VAL A 43 44.441 2.504 -5.034 1.00 0.00 C ATOM 637 C VAL A 43 42.932 2.369 -5.184 1.00 0.00 C ATOM 638 O VAL A 43 42.215 3.367 -5.309 1.00 0.00 O ATOM 639 CB VAL A 43 44.763 3.672 -4.075 1.00 0.00 C ATOM 640 CG1 VAL A 43 44.179 3.422 -2.692 1.00 0.00 C ATOM 641 CG2 VAL A 43 46.263 3.896 -3.993 1.00 0.00 C ATOM 0 H VAL A 43 45.387 3.646 -6.507 1.00 0.00 H new ATOM 0 HA VAL A 43 44.847 1.587 -4.607 1.00 0.00 H new ATOM 0 HB VAL A 43 44.301 4.575 -4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 43 44.421 4.260 -2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 43 43.096 3.321 -2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.601 2.506 -2.279 1.00 0.00 H new ATOM 0 HG21 VAL A 43 46.471 4.722 -3.313 1.00 0.00 H new ATOM 0 HG22 VAL A 43 46.746 2.992 -3.623 1.00 0.00 H new ATOM 0 HG23 VAL A 43 46.650 4.135 -4.984 1.00 0.00 H new ATOM 651 N LEU A 44 42.458 1.136 -5.195 1.00 0.00 N ATOM 652 CA LEU A 44 41.041 0.862 -5.352 1.00 0.00 C ATOM 653 C LEU A 44 40.330 0.975 -4.015 1.00 0.00 C ATOM 654 O LEU A 44 40.332 0.034 -3.224 1.00 0.00 O ATOM 655 CB LEU A 44 40.815 -0.537 -5.929 1.00 0.00 C ATOM 656 CG LEU A 44 41.503 -0.827 -7.263 1.00 0.00 C ATOM 657 CD1 LEU A 44 41.141 -2.220 -7.747 1.00 0.00 C ATOM 658 CD2 LEU A 44 41.124 0.215 -8.301 1.00 0.00 C ATOM 0 H LEU A 44 43.039 0.303 -5.096 1.00 0.00 H new ATOM 0 HA LEU A 44 40.633 1.599 -6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 44 41.157 -1.270 -5.199 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.743 -0.689 -6.054 1.00 0.00 H new ATOM 0 HG LEU A 44 42.582 -0.779 -7.114 1.00 0.00 H new ATOM 0 HD11 LEU A 44 41.637 -2.415 -8.698 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.464 -2.956 -7.011 1.00 0.00 H new ATOM 0 HD13 LEU A 44 40.061 -2.290 -7.880 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.625 -0.011 -9.243 1.00 0.00 H new ATOM 0 HD22 LEU A 44 40.045 0.202 -8.452 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.430 1.202 -7.954 1.00 0.00 H new ATOM 670 N LYS A 45 39.749 2.134 -3.754 1.00 0.00 N ATOM 671 CA LYS A 45 38.972 2.325 -2.543 1.00 0.00 C ATOM 672 C LYS A 45 37.517 1.966 -2.800 1.00 0.00 C ATOM 673 O LYS A 45 36.730 2.794 -3.262 1.00 0.00 O ATOM 674 CB LYS A 45 39.083 3.763 -2.034 1.00 0.00 C ATOM 675 CG LYS A 45 40.461 4.115 -1.499 1.00 0.00 C ATOM 676 CD LYS A 45 40.487 5.523 -0.929 1.00 0.00 C ATOM 677 CE LYS A 45 41.816 5.837 -0.264 1.00 0.00 C ATOM 678 NZ LYS A 45 41.828 7.202 0.325 1.00 0.00 N ATOM 0 H LYS A 45 39.800 2.952 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 45 39.373 1.667 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 45 38.832 4.447 -2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 45 38.346 3.918 -1.246 1.00 0.00 H new ATOM 0 HG2 LYS A 45 40.747 3.402 -0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 45 41.197 4.030 -2.299 1.00 0.00 H new ATOM 0 HD2 LYS A 45 40.301 6.242 -1.727 1.00 0.00 H new ATOM 0 HD3 LYS A 45 39.682 5.637 -0.203 1.00 0.00 H new ATOM 0 HE2 LYS A 45 42.015 5.102 0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 45 42.619 5.750 -0.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 42.751 7.380 0.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 41.663 7.905 -0.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 41.078 7.277 1.042 1.00 0.00 H new ATOM 692 N ALA A 46 37.178 0.720 -2.530 1.00 0.00 N ATOM 693 CA ALA A 46 35.825 0.237 -2.730 1.00 0.00 C ATOM 694 C ALA A 46 35.036 0.349 -1.437 1.00 0.00 C ATOM 695 O ALA A 46 34.978 -0.599 -0.651 1.00 0.00 O ATOM 696 CB ALA A 46 35.836 -1.199 -3.235 1.00 0.00 C ATOM 0 H ALA A 46 37.826 0.020 -2.169 1.00 0.00 H new ATOM 0 HA ALA A 46 35.341 0.855 -3.487 1.00 0.00 H new ATOM 0 HB1 ALA A 46 34.811 -1.542 -3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 46 36.371 -1.247 -4.183 1.00 0.00 H new ATOM 0 HB3 ALA A 46 36.334 -1.838 -2.505 1.00 0.00 H new ATOM 702 N CYS A 47 34.480 1.538 -1.208 1.00 0.00 N ATOM 703 CA CYS A 47 33.679 1.826 -0.021 1.00 0.00 C ATOM 704 C CYS A 47 34.529 1.775 1.252 1.00 0.00 C ATOM 705 O CYS A 47 34.930 2.813 1.781 1.00 0.00 O ATOM 706 CB CYS A 47 32.491 0.863 0.074 1.00 0.00 C ATOM 707 SG CYS A 47 31.424 0.874 -1.386 1.00 0.00 S ATOM 0 H CYS A 47 34.573 2.331 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 47 33.292 2.840 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 47 32.867 -0.148 0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 47 31.895 1.121 0.950 1.00 0.00 H new ATOM 0 HG CYS A 47 30.450 0.030 -1.218 1.00 0.00 H new ATOM 713 N GLY A 48 34.811 0.574 1.732 1.00 0.00 N ATOM 714 CA GLY A 48 35.599 0.422 2.938 1.00 0.00 C ATOM 715 C GLY A 48 36.823 -0.444 2.722 1.00 0.00 C ATOM 716 O GLY A 48 37.656 -0.584 3.617 1.00 0.00 O ATOM 0 H GLY A 48 34.507 -0.302 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 48 35.910 1.405 3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 48 34.980 -0.017 3.720 1.00 0.00 H new ATOM 720 N ALA A 49 36.935 -1.025 1.534 1.00 0.00 N ATOM 721 CA ALA A 49 38.055 -1.897 1.211 1.00 0.00 C ATOM 722 C ALA A 49 39.047 -1.187 0.298 1.00 0.00 C ATOM 723 O ALA A 49 38.662 -0.337 -0.504 1.00 0.00 O ATOM 724 CB ALA A 49 37.557 -3.179 0.559 1.00 0.00 C ATOM 0 H ALA A 49 36.261 -0.907 0.777 1.00 0.00 H new ATOM 0 HA ALA A 49 38.568 -2.153 2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 49 38.406 -3.821 0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 49 36.888 -3.699 1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 49 37.020 -2.936 -0.358 1.00 0.00 H new ATOM 730 N VAL A 50 40.320 -1.530 0.428 1.00 0.00 N ATOM 731 CA VAL A 50 41.367 -0.909 -0.374 1.00 0.00 C ATOM 732 C VAL A 50 42.220 -1.971 -1.063 1.00 0.00 C ATOM 733 O VAL A 50 42.897 -2.762 -0.403 1.00 0.00 O ATOM 734 CB VAL A 50 42.280 0.000 0.484 1.00 0.00 C ATOM 735 CG1 VAL A 50 43.372 0.632 -0.367 1.00 0.00 C ATOM 736 CG2 VAL A 50 41.466 1.076 1.188 1.00 0.00 C ATOM 0 H VAL A 50 40.655 -2.237 1.083 1.00 0.00 H new ATOM 0 HA VAL A 50 40.872 -0.294 -1.125 1.00 0.00 H new ATOM 0 HB VAL A 50 42.754 -0.623 1.242 1.00 0.00 H new ATOM 0 HG11 VAL A 50 44.000 1.266 0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 50 43.982 -0.151 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 50 42.917 1.235 -1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 50 42.129 1.702 1.785 1.00 0.00 H new ATOM 0 HG22 VAL A 50 40.957 1.691 0.446 1.00 0.00 H new ATOM 0 HG23 VAL A 50 40.728 0.607 1.838 1.00 0.00 H new ATOM 746 N ASP A 51 42.170 -1.993 -2.388 1.00 0.00 N ATOM 747 CA ASP A 51 42.965 -2.937 -3.166 1.00 0.00 C ATOM 748 C ASP A 51 43.997 -2.197 -4.001 1.00 0.00 C ATOM 749 O ASP A 51 43.868 -0.998 -4.239 1.00 0.00 O ATOM 750 CB ASP A 51 42.078 -3.783 -4.088 1.00 0.00 C ATOM 751 CG ASP A 51 41.195 -4.759 -3.338 1.00 0.00 C ATOM 752 OD1 ASP A 51 41.716 -5.791 -2.857 1.00 0.00 O ATOM 753 OD2 ASP A 51 39.977 -4.505 -3.234 1.00 0.00 O ATOM 0 H ASP A 51 41.588 -1.369 -2.947 1.00 0.00 H new ATOM 0 HA ASP A 51 43.470 -3.600 -2.464 1.00 0.00 H new ATOM 0 HB2 ASP A 51 41.451 -3.121 -4.685 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.711 -4.336 -4.783 1.00 0.00 H new ATOM 758 N TYR A 52 45.023 -2.909 -4.439 1.00 0.00 N ATOM 759 CA TYR A 52 46.036 -2.332 -5.310 1.00 0.00 C ATOM 760 C TYR A 52 46.035 -3.053 -6.651 1.00 0.00 C ATOM 761 O TYR A 52 46.430 -4.212 -6.743 1.00 0.00 O ATOM 762 CB TYR A 52 47.419 -2.413 -4.662 1.00 0.00 C ATOM 763 CG TYR A 52 47.564 -1.552 -3.427 1.00 0.00 C ATOM 764 CD1 TYR A 52 47.779 -0.183 -3.536 1.00 0.00 C ATOM 765 CD2 TYR A 52 47.482 -2.105 -2.156 1.00 0.00 C ATOM 766 CE1 TYR A 52 47.913 0.609 -2.413 1.00 0.00 C ATOM 767 CE2 TYR A 52 47.615 -1.318 -1.028 1.00 0.00 C ATOM 768 CZ TYR A 52 47.829 0.037 -1.161 1.00 0.00 C ATOM 769 OH TYR A 52 47.965 0.823 -0.039 1.00 0.00 O ATOM 0 H TYR A 52 45.177 -3.890 -4.205 1.00 0.00 H new ATOM 0 HA TYR A 52 45.800 -1.280 -5.471 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.626 -3.450 -4.397 1.00 0.00 H new ATOM 0 HB3 TYR A 52 48.171 -2.114 -5.393 1.00 0.00 H new ATOM 0 HD1 TYR A 52 47.842 0.268 -4.515 1.00 0.00 H new ATOM 0 HD2 TYR A 52 47.312 -3.166 -2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 52 48.083 1.671 -2.515 1.00 0.00 H new ATOM 0 HE2 TYR A 52 47.552 -1.763 -0.046 1.00 0.00 H new ATOM 0 HH TYR A 52 47.879 0.266 0.763 1.00 0.00 H new ATOM 779 N PHE A 53 45.574 -2.370 -7.684 1.00 0.00 N ATOM 780 CA PHE A 53 45.435 -2.984 -8.997 1.00 0.00 C ATOM 781 C PHE A 53 46.501 -2.477 -9.962 1.00 0.00 C ATOM 782 O PHE A 53 46.769 -1.275 -10.036 1.00 0.00 O ATOM 783 CB PHE A 53 44.037 -2.698 -9.555 1.00 0.00 C ATOM 784 CG PHE A 53 43.799 -3.241 -10.935 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.843 -4.604 -11.177 1.00 0.00 C ATOM 786 CD2 PHE A 53 43.530 -2.385 -11.991 1.00 0.00 C ATOM 787 CE1 PHE A 53 43.623 -5.104 -12.446 1.00 0.00 C ATOM 788 CE2 PHE A 53 43.307 -2.879 -13.261 1.00 0.00 C ATOM 789 CZ PHE A 53 43.355 -4.240 -13.490 1.00 0.00 C ATOM 0 H PHE A 53 45.289 -1.391 -7.641 1.00 0.00 H new ATOM 0 HA PHE A 53 45.570 -4.060 -8.888 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.295 -3.121 -8.878 1.00 0.00 H new ATOM 0 HB3 PHE A 53 43.878 -1.620 -9.569 1.00 0.00 H new ATOM 0 HD1 PHE A 53 44.052 -5.284 -10.364 1.00 0.00 H new ATOM 0 HD2 PHE A 53 43.494 -1.319 -11.819 1.00 0.00 H new ATOM 0 HE1 PHE A 53 43.661 -6.169 -12.622 1.00 0.00 H new ATOM 0 HE2 PHE A 53 43.095 -2.201 -14.075 1.00 0.00 H new ATOM 0 HZ PHE A 53 43.183 -4.628 -14.483 1.00 0.00 H new ATOM 799 N CYS A 54 47.107 -3.399 -10.699 1.00 0.00 N ATOM 800 CA CYS A 54 48.070 -3.032 -11.722 1.00 0.00 C ATOM 801 C CYS A 54 47.366 -2.933 -13.067 1.00 0.00 C ATOM 802 O CYS A 54 47.198 -3.939 -13.765 1.00 0.00 O ATOM 803 CB CYS A 54 49.211 -4.056 -11.792 1.00 0.00 C ATOM 804 SG CYS A 54 50.451 -3.719 -13.077 1.00 0.00 S ATOM 0 H CYS A 54 46.948 -4.402 -10.606 1.00 0.00 H new ATOM 0 HA CYS A 54 48.503 -2.065 -11.467 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.710 -4.091 -10.824 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.785 -5.044 -11.967 1.00 0.00 H new ATOM 0 HG CYS A 54 51.643 -3.824 -12.568 1.00 0.00 H new ATOM 809 N GLN A 55 46.926 -1.723 -13.408 1.00 0.00 N ATOM 810 CA GLN A 55 46.248 -1.498 -14.677 1.00 0.00 C ATOM 811 C GLN A 55 47.233 -1.665 -15.822 1.00 0.00 C ATOM 812 O GLN A 55 47.962 -0.744 -16.180 1.00 0.00 O ATOM 813 CB GLN A 55 45.599 -0.110 -14.712 1.00 0.00 C ATOM 814 CG GLN A 55 44.797 0.148 -15.981 1.00 0.00 C ATOM 815 CD GLN A 55 44.017 1.446 -15.932 1.00 0.00 C ATOM 816 OE1 GLN A 55 43.803 2.094 -16.958 1.00 0.00 O ATOM 817 NE2 GLN A 55 43.566 1.830 -14.746 1.00 0.00 N ATOM 0 H GLN A 55 47.027 -0.891 -12.826 1.00 0.00 H new ATOM 0 HA GLN A 55 45.453 -2.236 -14.786 1.00 0.00 H new ATOM 0 HB2 GLN A 55 44.944 -0.001 -13.848 1.00 0.00 H new ATOM 0 HB3 GLN A 55 46.376 0.649 -14.621 1.00 0.00 H new ATOM 0 HG2 GLN A 55 45.474 0.169 -16.835 1.00 0.00 H new ATOM 0 HG3 GLN A 55 44.106 -0.679 -16.143 1.00 0.00 H new ATOM 0 HE21 GLN A 55 43.763 1.267 -13.919 1.00 0.00 H new ATOM 0 HE22 GLN A 55 43.022 2.688 -14.661 1.00 0.00 H new ATOM 826 N HIS A 56 47.229 -2.874 -16.365 1.00 0.00 N ATOM 827 CA HIS A 56 48.159 -3.320 -17.402 1.00 0.00 C ATOM 828 C HIS A 56 47.887 -4.788 -17.679 1.00 0.00 C ATOM 829 O HIS A 56 48.113 -5.287 -18.778 1.00 0.00 O ATOM 830 CB HIS A 56 49.629 -3.159 -16.984 1.00 0.00 C ATOM 831 CG HIS A 56 50.275 -1.884 -17.446 1.00 0.00 C ATOM 832 ND1 HIS A 56 50.126 -1.379 -18.720 1.00 0.00 N ATOM 833 CD2 HIS A 56 51.084 -1.013 -16.793 1.00 0.00 C ATOM 834 CE1 HIS A 56 50.816 -0.260 -18.831 1.00 0.00 C ATOM 835 NE2 HIS A 56 51.404 -0.016 -17.678 1.00 0.00 N ATOM 0 H HIS A 56 46.561 -3.595 -16.091 1.00 0.00 H new ATOM 0 HA HIS A 56 48.002 -2.703 -18.287 1.00 0.00 H new ATOM 0 HB2 HIS A 56 49.691 -3.209 -15.897 1.00 0.00 H new ATOM 0 HB3 HIS A 56 50.199 -4.002 -17.375 1.00 0.00 H new ATOM 0 HD2 HIS A 56 51.414 -1.090 -15.768 1.00 0.00 H new ATOM 0 HE1 HIS A 56 50.887 0.353 -19.718 1.00 0.00 H new ATOM 0 HE2 HIS A 56 52.001 0.786 -17.476 1.00 0.00 H new ATOM 844 N GLY A 57 47.405 -5.479 -16.649 1.00 0.00 N ATOM 845 CA GLY A 57 47.060 -6.876 -16.789 1.00 0.00 C ATOM 846 C GLY A 57 47.837 -7.770 -15.846 1.00 0.00 C ATOM 847 O GLY A 57 48.151 -8.909 -16.180 1.00 0.00 O ATOM 0 H GLY A 57 47.248 -5.091 -15.719 1.00 0.00 H new ATOM 0 HA2 GLY A 57 45.993 -7.002 -16.605 1.00 0.00 H new ATOM 0 HA3 GLY A 57 47.246 -7.190 -17.816 1.00 0.00 H new ATOM 851 N HIS A 58 48.152 -7.264 -14.659 1.00 0.00 N ATOM 852 CA HIS A 58 48.902 -8.053 -13.685 1.00 0.00 C ATOM 853 C HIS A 58 48.021 -8.438 -12.504 1.00 0.00 C ATOM 854 O HIS A 58 48.452 -9.161 -11.607 1.00 0.00 O ATOM 855 CB HIS A 58 50.152 -7.299 -13.213 1.00 0.00 C ATOM 856 CG HIS A 58 51.180 -7.134 -14.293 1.00 0.00 C ATOM 857 ND1 HIS A 58 52.027 -6.036 -14.392 1.00 0.00 N ATOM 858 CD2 HIS A 58 51.483 -7.936 -15.343 1.00 0.00 C ATOM 859 CE1 HIS A 58 52.793 -6.190 -15.472 1.00 0.00 C ATOM 860 NE2 HIS A 58 52.481 -7.326 -16.057 1.00 0.00 N ATOM 0 H HIS A 58 47.905 -6.324 -14.349 1.00 0.00 H new ATOM 0 HA HIS A 58 49.228 -8.970 -14.175 1.00 0.00 H new ATOM 0 HB2 HIS A 58 49.859 -6.316 -12.845 1.00 0.00 H new ATOM 0 HB3 HIS A 58 50.597 -7.834 -12.374 1.00 0.00 H new ATOM 0 HD1 HIS A 58 52.057 -5.246 -13.747 1.00 0.00 H new ATOM 0 HD2 HIS A 58 51.021 -8.884 -15.575 1.00 0.00 H new ATOM 0 HE1 HIS A 58 53.547 -5.495 -15.811 1.00 0.00 H new ATOM 868 N GLY A 59 46.784 -7.955 -12.516 1.00 0.00 N ATOM 869 CA GLY A 59 45.828 -8.342 -11.501 1.00 0.00 C ATOM 870 C GLY A 59 45.895 -7.468 -10.268 1.00 0.00 C ATOM 871 O GLY A 59 46.480 -6.380 -10.297 1.00 0.00 O ATOM 0 H GLY A 59 46.428 -7.301 -13.213 1.00 0.00 H new ATOM 0 HA2 GLY A 59 44.822 -8.296 -11.919 1.00 0.00 H new ATOM 0 HA3 GLY A 59 46.007 -9.379 -11.216 1.00 0.00 H new ATOM 875 N LEU A 60 45.289 -7.944 -9.190 1.00 0.00 N ATOM 876 CA LEU A 60 45.275 -7.221 -7.930 1.00 0.00 C ATOM 877 C LEU A 60 46.428 -7.691 -7.052 1.00 0.00 C ATOM 878 O LEU A 60 46.522 -8.872 -6.710 1.00 0.00 O ATOM 879 CB LEU A 60 43.943 -7.415 -7.189 1.00 0.00 C ATOM 880 CG LEU A 60 42.705 -6.780 -7.844 1.00 0.00 C ATOM 881 CD1 LEU A 60 42.270 -7.558 -9.079 1.00 0.00 C ATOM 882 CD2 LEU A 60 41.564 -6.697 -6.842 1.00 0.00 C ATOM 0 H LEU A 60 44.796 -8.837 -9.165 1.00 0.00 H new ATOM 0 HA LEU A 60 45.389 -6.159 -8.148 1.00 0.00 H new ATOM 0 HB2 LEU A 60 43.763 -8.485 -7.081 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.047 -7.006 -6.184 1.00 0.00 H new ATOM 0 HG LEU A 60 42.973 -5.772 -8.162 1.00 0.00 H new ATOM 0 HD11 LEU A 60 41.393 -7.083 -9.518 1.00 0.00 H new ATOM 0 HD12 LEU A 60 43.081 -7.567 -9.808 1.00 0.00 H new ATOM 0 HD13 LEU A 60 42.025 -8.582 -8.796 1.00 0.00 H new ATOM 0 HD21 LEU A 60 40.694 -6.246 -7.318 1.00 0.00 H new ATOM 0 HD22 LEU A 60 41.310 -7.699 -6.496 1.00 0.00 H new ATOM 0 HD23 LEU A 60 41.870 -6.087 -5.992 1.00 0.00 H new ATOM 894 N ILE A 61 47.296 -6.765 -6.692 1.00 0.00 N ATOM 895 CA ILE A 61 48.485 -7.083 -5.925 1.00 0.00 C ATOM 896 C ILE A 61 48.221 -6.933 -4.430 1.00 0.00 C ATOM 897 O ILE A 61 47.778 -5.882 -3.968 1.00 0.00 O ATOM 898 CB ILE A 61 49.669 -6.187 -6.347 1.00 0.00 C ATOM 899 CG1 ILE A 61 50.004 -6.419 -7.824 1.00 0.00 C ATOM 900 CG2 ILE A 61 50.888 -6.455 -5.476 1.00 0.00 C ATOM 901 CD1 ILE A 61 51.137 -5.559 -8.339 1.00 0.00 C ATOM 0 H ILE A 61 47.198 -5.776 -6.922 1.00 0.00 H new ATOM 0 HA ILE A 61 48.746 -8.121 -6.130 1.00 0.00 H new ATOM 0 HB ILE A 61 49.379 -5.145 -6.211 1.00 0.00 H new ATOM 0 HG12 ILE A 61 50.263 -7.468 -7.967 1.00 0.00 H new ATOM 0 HG13 ILE A 61 49.114 -6.226 -8.423 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.709 -5.812 -5.792 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.644 -6.246 -4.434 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.185 -7.499 -5.577 1.00 0.00 H new ATOM 0 HD11 ILE A 61 51.314 -5.782 -9.391 1.00 0.00 H new ATOM 0 HD12 ILE A 61 50.874 -4.507 -8.230 1.00 0.00 H new ATOM 0 HD13 ILE A 61 52.041 -5.768 -7.767 1.00 0.00 H new ATOM 913 N SER A 62 48.479 -8.002 -3.689 1.00 0.00 N ATOM 914 CA SER A 62 48.275 -8.019 -2.249 1.00 0.00 C ATOM 915 C SER A 62 49.292 -7.118 -1.539 1.00 0.00 C ATOM 916 O SER A 62 50.343 -6.795 -2.097 1.00 0.00 O ATOM 917 CB SER A 62 48.386 -9.456 -1.742 1.00 0.00 C ATOM 918 OG SER A 62 47.587 -10.329 -2.527 1.00 0.00 O ATOM 0 H SER A 62 48.835 -8.879 -4.069 1.00 0.00 H new ATOM 0 HA SER A 62 47.280 -7.632 -2.028 1.00 0.00 H new ATOM 0 HB2 SER A 62 49.426 -9.779 -1.775 1.00 0.00 H new ATOM 0 HB3 SER A 62 48.070 -9.505 -0.700 1.00 0.00 H new ATOM 0 HG SER A 62 47.673 -11.244 -2.188 1.00 0.00 H new ATOM 924 N LYS A 63 48.981 -6.738 -0.302 1.00 0.00 N ATOM 925 CA LYS A 63 49.806 -5.793 0.458 1.00 0.00 C ATOM 926 C LYS A 63 51.212 -6.331 0.728 1.00 0.00 C ATOM 927 O LYS A 63 52.132 -5.564 1.001 1.00 0.00 O ATOM 928 CB LYS A 63 49.127 -5.445 1.785 1.00 0.00 C ATOM 929 CG LYS A 63 47.745 -4.834 1.625 1.00 0.00 C ATOM 930 CD LYS A 63 47.141 -4.450 2.968 1.00 0.00 C ATOM 931 CE LYS A 63 47.006 -5.651 3.894 1.00 0.00 C ATOM 932 NZ LYS A 63 46.382 -5.283 5.191 1.00 0.00 N ATOM 0 H LYS A 63 48.158 -7.071 0.201 1.00 0.00 H new ATOM 0 HA LYS A 63 49.907 -4.897 -0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 63 49.047 -6.349 2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 63 49.760 -4.749 2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 63 47.809 -3.951 0.989 1.00 0.00 H new ATOM 0 HG3 LYS A 63 47.089 -5.544 1.121 1.00 0.00 H new ATOM 0 HD2 LYS A 63 47.765 -3.693 3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 63 46.160 -4.001 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 63 46.405 -6.419 3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 63 47.990 -6.083 4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 46.742 -5.909 5.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 46.617 -4.297 5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 45.349 -5.385 5.121 1.00 0.00 H new ATOM 946 N LYS A 64 51.378 -7.645 0.661 1.00 0.00 N ATOM 947 CA LYS A 64 52.683 -8.257 0.894 1.00 0.00 C ATOM 948 C LYS A 64 53.398 -8.523 -0.426 1.00 0.00 C ATOM 949 O LYS A 64 54.578 -8.874 -0.446 1.00 0.00 O ATOM 950 CB LYS A 64 52.530 -9.572 1.660 1.00 0.00 C ATOM 951 CG LYS A 64 51.841 -9.427 3.005 1.00 0.00 C ATOM 952 CD LYS A 64 51.746 -10.764 3.723 1.00 0.00 C ATOM 953 CE LYS A 64 50.936 -11.777 2.927 1.00 0.00 C ATOM 954 NZ LYS A 64 50.880 -13.095 3.610 1.00 0.00 N ATOM 0 H LYS A 64 50.631 -8.306 0.449 1.00 0.00 H new ATOM 0 HA LYS A 64 53.277 -7.561 1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 64 51.964 -10.274 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 64 53.517 -10.008 1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 64 52.391 -8.718 3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 64 50.841 -9.017 2.862 1.00 0.00 H new ATOM 0 HD2 LYS A 64 52.748 -11.156 3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 64 51.287 -10.619 4.701 1.00 0.00 H new ATOM 0 HE2 LYS A 64 49.924 -11.400 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 64 51.377 -11.898 1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 50.320 -13.759 3.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 51.844 -13.467 3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 50.437 -12.983 4.544 1.00 0.00 H new ATOM 968 N ARG A 65 52.683 -8.333 -1.523 1.00 0.00 N ATOM 969 CA ARG A 65 53.185 -8.694 -2.842 1.00 0.00 C ATOM 970 C ARG A 65 53.625 -7.445 -3.600 1.00 0.00 C ATOM 971 O ARG A 65 54.182 -7.526 -4.694 1.00 0.00 O ATOM 972 CB ARG A 65 52.078 -9.415 -3.610 1.00 0.00 C ATOM 973 CG ARG A 65 52.566 -10.436 -4.624 1.00 0.00 C ATOM 974 CD ARG A 65 51.386 -11.101 -5.307 1.00 0.00 C ATOM 975 NE ARG A 65 51.762 -12.296 -6.058 1.00 0.00 N ATOM 976 CZ ARG A 65 50.882 -13.083 -6.674 1.00 0.00 C ATOM 977 NH1 ARG A 65 49.588 -12.781 -6.660 1.00 0.00 N ATOM 978 NH2 ARG A 65 51.290 -14.175 -7.303 1.00 0.00 N ATOM 0 H ARG A 65 51.747 -7.928 -1.527 1.00 0.00 H new ATOM 0 HA ARG A 65 54.048 -9.351 -2.738 1.00 0.00 H new ATOM 0 HB2 ARG A 65 51.427 -9.917 -2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 65 51.471 -8.672 -4.127 1.00 0.00 H new ATOM 0 HG2 ARG A 65 53.198 -9.949 -5.366 1.00 0.00 H new ATOM 0 HG3 ARG A 65 53.179 -11.188 -4.128 1.00 0.00 H new ATOM 0 HD2 ARG A 65 50.642 -11.369 -4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 65 50.914 -10.387 -5.982 1.00 0.00 H new ATOM 0 HE ARG A 65 52.751 -12.541 -6.114 1.00 0.00 H new ATOM 0 HH11 ARG A 65 49.265 -11.943 -6.176 1.00 0.00 H new ATOM 0 HH12 ARG A 65 48.918 -13.387 -7.133 1.00 0.00 H new ATOM 0 HH21 ARG A 65 52.281 -14.415 -7.317 1.00 0.00 H new ATOM 0 HH22 ARG A 65 50.613 -14.775 -7.774 1.00 0.00 H new ATOM 992 N VAL A 66 53.361 -6.295 -3.002 1.00 0.00 N ATOM 993 CA VAL A 66 53.667 -5.010 -3.615 1.00 0.00 C ATOM 994 C VAL A 66 55.101 -4.585 -3.288 1.00 0.00 C ATOM 995 O VAL A 66 55.646 -4.967 -2.249 1.00 0.00 O ATOM 996 CB VAL A 66 52.669 -3.930 -3.127 1.00 0.00 C ATOM 997 CG1 VAL A 66 52.709 -3.806 -1.619 1.00 0.00 C ATOM 998 CG2 VAL A 66 52.938 -2.584 -3.784 1.00 0.00 C ATOM 0 H VAL A 66 52.930 -6.224 -2.080 1.00 0.00 H new ATOM 0 HA VAL A 66 53.573 -5.115 -4.696 1.00 0.00 H new ATOM 0 HB VAL A 66 51.669 -4.248 -3.422 1.00 0.00 H new ATOM 0 HG11 VAL A 66 52.001 -3.042 -1.298 1.00 0.00 H new ATOM 0 HG12 VAL A 66 52.441 -4.762 -1.168 1.00 0.00 H new ATOM 0 HG13 VAL A 66 53.714 -3.525 -1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 66 52.219 -1.851 -3.418 1.00 0.00 H new ATOM 0 HG22 VAL A 66 53.948 -2.255 -3.540 1.00 0.00 H new ATOM 0 HG23 VAL A 66 52.839 -2.681 -4.865 1.00 0.00 H new ATOM 1008 N GLU A 67 55.714 -3.817 -4.181 1.00 0.00 N ATOM 1009 CA GLU A 67 57.046 -3.293 -3.937 1.00 0.00 C ATOM 1010 C GLU A 67 56.949 -1.914 -3.297 1.00 0.00 C ATOM 1011 O GLU A 67 56.440 -0.970 -3.903 1.00 0.00 O ATOM 1012 CB GLU A 67 57.851 -3.202 -5.236 1.00 0.00 C ATOM 1013 CG GLU A 67 59.299 -2.796 -5.013 1.00 0.00 C ATOM 1014 CD GLU A 67 60.025 -2.460 -6.297 1.00 0.00 C ATOM 1015 OE1 GLU A 67 60.510 -3.388 -6.979 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.123 -1.265 -6.629 1.00 0.00 O ATOM 0 H GLU A 67 55.309 -3.546 -5.077 1.00 0.00 H new ATOM 0 HA GLU A 67 57.561 -3.976 -3.262 1.00 0.00 H new ATOM 0 HB2 GLU A 67 57.824 -4.167 -5.741 1.00 0.00 H new ATOM 0 HB3 GLU A 67 57.376 -2.481 -5.901 1.00 0.00 H new ATOM 0 HG2 GLU A 67 59.330 -1.933 -4.348 1.00 0.00 H new ATOM 0 HG3 GLU A 67 59.824 -3.607 -4.507 1.00 0.00 H new ATOM 1023 N PHE A 68 57.419 -1.807 -2.067 1.00 0.00 N ATOM 1024 CA PHE A 68 57.417 -0.537 -1.367 1.00 0.00 C ATOM 1025 C PHE A 68 58.743 0.182 -1.557 1.00 0.00 C ATOM 1026 O PHE A 68 59.807 -0.367 -1.267 1.00 0.00 O ATOM 1027 CB PHE A 68 57.136 -0.737 0.122 1.00 0.00 C ATOM 1028 CG PHE A 68 55.717 -1.134 0.417 1.00 0.00 C ATOM 1029 CD1 PHE A 68 54.665 -0.302 0.064 1.00 0.00 C ATOM 1030 CD2 PHE A 68 55.436 -2.339 1.038 1.00 0.00 C ATOM 1031 CE1 PHE A 68 53.358 -0.666 0.327 1.00 0.00 C ATOM 1032 CE2 PHE A 68 54.131 -2.709 1.304 1.00 0.00 C ATOM 1033 CZ PHE A 68 53.090 -1.870 0.947 1.00 0.00 C ATOM 0 H PHE A 68 57.807 -2.585 -1.533 1.00 0.00 H new ATOM 0 HA PHE A 68 56.622 0.078 -1.789 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.807 -1.503 0.510 1.00 0.00 H new ATOM 0 HB3 PHE A 68 57.364 0.187 0.654 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.869 0.641 -0.422 1.00 0.00 H new ATOM 0 HD2 PHE A 68 56.245 -2.997 1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 68 52.547 -0.009 0.048 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.924 -3.651 1.790 1.00 0.00 H new ATOM 0 HZ PHE A 68 52.069 -2.157 1.153 1.00 0.00 H new ATOM 1043 N VAL A 69 58.675 1.398 -2.070 1.00 0.00 N ATOM 1044 CA VAL A 69 59.859 2.227 -2.221 1.00 0.00 C ATOM 1045 C VAL A 69 59.804 3.394 -1.249 1.00 0.00 C ATOM 1046 O VAL A 69 58.734 3.741 -0.747 1.00 0.00 O ATOM 1047 CB VAL A 69 60.008 2.768 -3.663 1.00 0.00 C ATOM 1048 CG1 VAL A 69 60.127 1.624 -4.657 1.00 0.00 C ATOM 1049 CG2 VAL A 69 58.841 3.677 -4.023 1.00 0.00 C ATOM 0 H VAL A 69 57.810 1.834 -2.390 1.00 0.00 H new ATOM 0 HA VAL A 69 60.724 1.600 -2.005 1.00 0.00 H new ATOM 0 HB VAL A 69 60.924 3.357 -3.712 1.00 0.00 H new ATOM 0 HG11 VAL A 69 60.231 2.027 -5.665 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.002 1.021 -4.415 1.00 0.00 H new ATOM 0 HG13 VAL A 69 59.233 1.002 -4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 69 58.967 4.045 -5.041 1.00 0.00 H new ATOM 0 HG22 VAL A 69 57.908 3.117 -3.953 1.00 0.00 H new ATOM 0 HG23 VAL A 69 58.810 4.520 -3.333 1.00 0.00 H new ATOM 1059 N LEU A 70 60.949 3.996 -0.979 1.00 0.00 N ATOM 1060 CA LEU A 70 61.009 5.120 -0.062 1.00 0.00 C ATOM 1061 C LEU A 70 60.679 6.416 -0.796 1.00 0.00 C ATOM 1062 O LEU A 70 61.559 7.032 -1.396 1.00 0.00 O ATOM 1063 CB LEU A 70 62.395 5.210 0.586 1.00 0.00 C ATOM 1064 CG LEU A 70 62.880 3.929 1.272 1.00 0.00 C ATOM 1065 CD1 LEU A 70 64.250 4.146 1.896 1.00 0.00 C ATOM 1066 CD2 LEU A 70 61.882 3.466 2.324 1.00 0.00 C ATOM 0 H LEU A 70 61.847 3.726 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 70 60.271 4.967 0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 70 63.119 5.489 -0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 70 62.383 6.014 1.321 1.00 0.00 H new ATOM 0 HG LEU A 70 62.963 3.148 0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 70 64.580 3.226 2.379 1.00 0.00 H new ATOM 0 HD12 LEU A 70 64.963 4.424 1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 70 64.190 4.944 2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 70 62.248 2.555 2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 70 61.762 4.243 3.078 1.00 0.00 H new ATOM 0 HD23 LEU A 70 60.920 3.268 1.851 1.00 0.00 H new ATOM 1078 N ALA A 71 59.402 6.794 -0.755 1.00 0.00 N ATOM 1079 CA ALA A 71 58.899 7.998 -1.419 1.00 0.00 C ATOM 1080 C ALA A 71 59.101 7.943 -2.932 1.00 0.00 C ATOM 1081 O ALA A 71 58.223 7.397 -3.629 1.00 0.00 O ATOM 1082 CB ALA A 71 59.543 9.248 -0.836 1.00 0.00 C ATOM 1083 OXT ALA A 71 60.119 8.467 -3.427 1.00 0.00 O ATOM 0 H ALA A 71 58.682 6.271 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 71 57.826 8.042 -1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 71 59.153 10.129 -1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 71 59.314 9.313 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 71 60.623 9.198 -0.972 1.00 0.00 H new