USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 487 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 24 MET CE :methyl -136:sc= -0.749 (180deg=-4.64!) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 1 LEU N :NH3+ -123:sc= 0.683 (180deg=0) USER MOD Set 2.2: A 19 ASN : amide:sc= -0.0282 K(o=0.66,f=-6.1!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.1 K(o=-1.1,f=-6.9!) USER MOD Single : A 5 LYS NZ :NH3+ -144:sc= -0.677 (180deg=-1.94!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -158:sc= -3! (180deg=-5.48!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -2.17! C(o=-2.2!,f=-9.2!) USER MOD Single : A 46 SER OG : rot 180:sc= 0.411 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.187 X(o=-0.19,f=-0.47) USER MOD Single : A 56 THR OG1 : rot 180:sc= -2.12! USER MOD Single : A 60 ASN : amide:sc= -1.12! C(o=-1.1!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.724 12.159 -2.056 1.00 0.00 N ATOM 2 CA LEU A 1 5.598 11.110 -1.060 1.00 0.00 C ATOM 3 C LEU A 1 6.449 9.910 -1.478 1.00 0.00 C ATOM 4 O LEU A 1 6.434 9.508 -2.640 1.00 0.00 O ATOM 5 CB LEU A 1 4.125 10.767 -0.824 1.00 0.00 C ATOM 6 CG LEU A 1 3.558 11.148 0.544 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.221 11.880 0.399 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.443 9.921 1.451 1.00 0.00 C ATOM 0 H1 LEU A 1 6.064 13.030 -1.601 1.00 0.00 H new ATOM 0 H2 LEU A 1 6.401 11.863 -2.788 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.797 12.336 -2.493 1.00 0.00 H new ATOM 0 HA LEU A 1 5.979 11.452 -0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.530 11.261 -1.592 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.996 9.694 -0.962 1.00 0.00 H new ATOM 0 HG LEU A 1 4.254 11.838 1.022 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.839 12.140 1.386 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.365 12.789 -0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.505 11.233 -0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.037 10.220 2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.780 9.189 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.429 9.479 1.593 1.00 0.00 H new ATOM 20 N LYS A 2 7.171 9.369 -0.507 1.00 0.00 N ATOM 21 CA LYS A 2 8.027 8.222 -0.760 1.00 0.00 C ATOM 22 C LYS A 2 7.318 6.949 -0.294 1.00 0.00 C ATOM 23 O LYS A 2 7.132 6.741 0.903 1.00 0.00 O ATOM 24 CB LYS A 2 9.402 8.429 -0.122 1.00 0.00 C ATOM 25 CG LYS A 2 10.058 9.711 -0.637 1.00 0.00 C ATOM 26 CD LYS A 2 10.654 10.523 0.514 1.00 0.00 C ATOM 27 CE LYS A 2 12.090 10.088 0.808 1.00 0.00 C ATOM 28 NZ LYS A 2 12.680 10.929 1.873 1.00 0.00 N ATOM 0 H LYS A 2 7.181 9.704 0.456 1.00 0.00 H new ATOM 0 HA LYS A 2 8.210 8.112 -1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.300 8.479 0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.042 7.575 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.840 9.461 -1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.321 10.313 -1.168 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.636 11.583 0.263 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.042 10.397 1.407 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.104 9.042 1.114 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.692 10.163 -0.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.655 10.619 2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.685 11.923 1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.115 10.836 2.741 1.00 0.00 H new ATOM 42 N CYS A 3 6.940 6.131 -1.266 1.00 0.00 N ATOM 43 CA CYS A 3 6.255 4.885 -0.971 1.00 0.00 C ATOM 44 C CYS A 3 7.250 3.735 -1.148 1.00 0.00 C ATOM 45 O CYS A 3 8.183 3.836 -1.945 1.00 0.00 O ATOM 46 CB CYS A 3 5.011 4.701 -1.843 1.00 0.00 C ATOM 47 SG CYS A 3 3.950 6.185 -1.986 1.00 0.00 S ATOM 0 H CYS A 3 7.096 6.308 -2.258 1.00 0.00 H new ATOM 0 HA CYS A 3 5.897 4.900 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.326 4.399 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.416 3.884 -1.435 1.00 0.00 H new ATOM 52 N ASN A 4 7.019 2.673 -0.393 1.00 0.00 N ATOM 53 CA ASN A 4 7.883 1.506 -0.457 1.00 0.00 C ATOM 54 C ASN A 4 7.210 0.424 -1.302 1.00 0.00 C ATOM 55 O ASN A 4 5.997 0.453 -1.505 1.00 0.00 O ATOM 56 CB ASN A 4 8.135 0.929 0.938 1.00 0.00 C ATOM 57 CG ASN A 4 8.477 2.038 1.936 1.00 0.00 C ATOM 58 OD1 ASN A 4 8.661 3.191 1.583 1.00 0.00 O ATOM 59 ND2 ASN A 4 8.552 1.625 3.198 1.00 0.00 N ATOM 0 H ASN A 4 6.245 2.595 0.267 1.00 0.00 H new ATOM 0 HA ASN A 4 8.832 1.813 -0.896 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.251 0.389 1.277 1.00 0.00 H new ATOM 0 HB3 ASN A 4 8.952 0.208 0.895 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.775 2.289 3.939 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.386 0.644 3.424 1.00 0.00 H new ATOM 66 N LYS A 5 8.027 -0.508 -1.772 1.00 0.00 N ATOM 67 CA LYS A 5 7.525 -1.599 -2.591 1.00 0.00 C ATOM 68 C LYS A 5 7.050 -2.735 -1.683 1.00 0.00 C ATOM 69 O LYS A 5 6.790 -2.522 -0.499 1.00 0.00 O ATOM 70 CB LYS A 5 8.578 -2.029 -3.614 1.00 0.00 C ATOM 71 CG LYS A 5 9.184 -0.815 -4.320 1.00 0.00 C ATOM 72 CD LYS A 5 10.713 -0.860 -4.272 1.00 0.00 C ATOM 73 CE LYS A 5 11.316 0.445 -4.798 1.00 0.00 C ATOM 74 NZ LYS A 5 12.440 0.161 -5.719 1.00 0.00 N ATOM 0 H LYS A 5 9.032 -0.530 -1.601 1.00 0.00 H new ATOM 0 HA LYS A 5 6.663 -1.273 -3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.365 -2.595 -3.115 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.125 -2.694 -4.350 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.850 -0.788 -5.357 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.828 0.100 -3.847 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.044 -1.031 -3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.075 -1.698 -4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.551 1.024 -5.316 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.666 1.053 -3.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.179 0.882 -5.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.834 -0.778 -5.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.097 0.179 -6.701 1.00 0.00 H new ATOM 88 N LEU A 6 6.948 -3.918 -2.272 1.00 0.00 N ATOM 89 CA LEU A 6 6.508 -5.087 -1.531 1.00 0.00 C ATOM 90 C LEU A 6 7.329 -5.211 -0.246 1.00 0.00 C ATOM 91 O LEU A 6 6.830 -5.691 0.770 1.00 0.00 O ATOM 92 CB LEU A 6 6.561 -6.334 -2.417 1.00 0.00 C ATOM 93 CG LEU A 6 6.053 -7.630 -1.783 1.00 0.00 C ATOM 94 CD1 LEU A 6 4.847 -8.179 -2.547 1.00 0.00 C ATOM 95 CD2 LEU A 6 7.177 -8.661 -1.667 1.00 0.00 C ATOM 0 H LEU A 6 7.163 -4.091 -3.254 1.00 0.00 H new ATOM 0 HA LEU A 6 5.465 -4.979 -1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.978 -6.141 -3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.593 -6.488 -2.732 1.00 0.00 H new ATOM 0 HG LEU A 6 5.717 -7.406 -0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.506 -9.101 -2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.042 -7.444 -2.532 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.132 -8.384 -3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.789 -9.573 -1.213 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.567 -8.887 -2.659 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.977 -8.259 -1.046 1.00 0.00 H new ATOM 107 N VAL A 7 8.576 -4.771 -0.334 1.00 0.00 N ATOM 108 CA VAL A 7 9.472 -4.825 0.808 1.00 0.00 C ATOM 109 C VAL A 7 9.714 -3.408 1.331 1.00 0.00 C ATOM 110 O VAL A 7 10.023 -2.502 0.558 1.00 0.00 O ATOM 111 CB VAL A 7 10.763 -5.551 0.426 1.00 0.00 C ATOM 112 CG1 VAL A 7 11.830 -5.379 1.510 1.00 0.00 C ATOM 113 CG2 VAL A 7 10.500 -7.032 0.147 1.00 0.00 C ATOM 0 H VAL A 7 8.987 -4.375 -1.180 1.00 0.00 H new ATOM 0 HA VAL A 7 9.021 -5.397 1.619 1.00 0.00 H new ATOM 0 HB VAL A 7 11.140 -5.100 -0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.738 -5.905 1.214 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.050 -4.319 1.639 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.463 -5.790 2.450 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.435 -7.523 -0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.087 -7.502 1.039 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.791 -7.127 -0.675 1.00 0.00 H new ATOM 123 N PRO A 8 9.565 -3.260 2.639 1.00 0.00 N ATOM 124 CA PRO A 8 10.115 -2.059 3.347 1.00 0.00 C ATOM 125 C PRO A 8 11.655 -1.766 3.318 1.00 0.00 C ATOM 126 O PRO A 8 12.258 -1.497 4.356 1.00 0.00 O ATOM 127 CB PRO A 8 9.573 -2.246 4.782 1.00 0.00 C ATOM 128 CG PRO A 8 8.434 -3.261 4.671 1.00 0.00 C ATOM 129 CD PRO A 8 8.865 -4.189 3.536 1.00 0.00 C ATOM 0 HA PRO A 8 9.793 -1.164 2.814 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.354 -2.607 5.451 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.216 -1.301 5.191 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.297 -3.809 5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.486 -2.772 4.447 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.517 -4.989 3.887 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.013 -4.663 3.049 1.00 0.00 H new ATOM 137 N ILE A 9 12.217 -1.835 2.121 1.00 0.00 N ATOM 138 CA ILE A 9 13.637 -1.587 1.945 1.00 0.00 C ATOM 139 C ILE A 9 13.839 -0.598 0.795 1.00 0.00 C ATOM 140 O ILE A 9 14.570 0.381 0.936 1.00 0.00 O ATOM 141 CB ILE A 9 14.393 -2.905 1.760 1.00 0.00 C ATOM 142 CG1 ILE A 9 15.887 -2.724 2.033 1.00 0.00 C ATOM 143 CG2 ILE A 9 14.130 -3.499 0.375 1.00 0.00 C ATOM 144 CD1 ILE A 9 16.141 -2.411 3.509 1.00 0.00 C ATOM 0 H ILE A 9 11.714 -2.059 1.263 1.00 0.00 H new ATOM 0 HA ILE A 9 14.056 -1.128 2.840 1.00 0.00 H new ATOM 0 HB ILE A 9 14.017 -3.619 2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 9 16.424 -3.630 1.752 1.00 0.00 H new ATOM 0 HG13 ILE A 9 16.278 -1.917 1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.679 -4.435 0.270 1.00 0.00 H new ATOM 0 HG22 ILE A 9 13.063 -3.689 0.257 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.460 -2.797 -0.391 1.00 0.00 H new ATOM 0 HD11 ILE A 9 17.211 -2.287 3.676 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.623 -1.491 3.780 1.00 0.00 H new ATOM 0 HD13 ILE A 9 15.771 -3.231 4.124 1.00 0.00 H new ATOM 156 N ALA A 10 13.177 -0.887 -0.315 1.00 0.00 N ATOM 157 CA ALA A 10 13.275 -0.035 -1.488 1.00 0.00 C ATOM 158 C ALA A 10 12.003 0.808 -1.609 1.00 0.00 C ATOM 159 O ALA A 10 10.894 0.284 -1.506 1.00 0.00 O ATOM 160 CB ALA A 10 13.521 -0.897 -2.728 1.00 0.00 C ATOM 0 H ALA A 10 12.570 -1.699 -0.427 1.00 0.00 H new ATOM 0 HA ALA A 10 14.118 0.650 -1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.594 -0.257 -3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.450 -1.454 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.694 -1.595 -2.856 1.00 0.00 H new ATOM 166 N TYR A 11 12.205 2.100 -1.824 1.00 0.00 N ATOM 167 CA TYR A 11 11.089 3.020 -1.959 1.00 0.00 C ATOM 168 C TYR A 11 11.489 4.250 -2.775 1.00 0.00 C ATOM 169 O TYR A 11 12.639 4.684 -2.729 1.00 0.00 O ATOM 170 CB TYR A 11 10.731 3.460 -0.538 1.00 0.00 C ATOM 171 CG TYR A 11 11.877 4.144 0.209 1.00 0.00 C ATOM 172 CD1 TYR A 11 12.051 5.509 0.106 1.00 0.00 C ATOM 173 CD2 TYR A 11 12.739 3.396 0.986 1.00 0.00 C ATOM 174 CE1 TYR A 11 13.129 6.154 0.810 1.00 0.00 C ATOM 175 CE2 TYR A 11 13.818 4.039 1.689 1.00 0.00 C ATOM 176 CZ TYR A 11 13.960 5.387 1.566 1.00 0.00 C ATOM 177 OH TYR A 11 14.979 5.995 2.231 1.00 0.00 O ATOM 0 H TYR A 11 13.126 2.531 -1.908 1.00 0.00 H new ATOM 0 HA TYR A 11 10.255 2.539 -2.471 1.00 0.00 H new ATOM 0 HB2 TYR A 11 9.882 4.142 -0.583 1.00 0.00 H new ATOM 0 HB3 TYR A 11 10.409 2.588 0.031 1.00 0.00 H new ATOM 0 HD1 TYR A 11 11.378 6.094 -0.503 1.00 0.00 H new ATOM 0 HD2 TYR A 11 12.604 2.328 1.066 1.00 0.00 H new ATOM 0 HE1 TYR A 11 13.274 7.222 0.739 1.00 0.00 H new ATOM 0 HE2 TYR A 11 14.499 3.465 2.300 1.00 0.00 H new ATOM 0 HH TYR A 11 15.490 5.324 2.731 1.00 0.00 H new ATOM 187 N LYS A 12 10.516 4.778 -3.504 1.00 0.00 N ATOM 188 CA LYS A 12 10.752 5.951 -4.329 1.00 0.00 C ATOM 189 C LYS A 12 9.603 6.943 -4.140 1.00 0.00 C ATOM 190 O LYS A 12 8.668 6.678 -3.386 1.00 0.00 O ATOM 191 CB LYS A 12 10.978 5.543 -5.788 1.00 0.00 C ATOM 192 CG LYS A 12 11.923 6.519 -6.490 1.00 0.00 C ATOM 193 CD LYS A 12 11.200 7.277 -7.606 1.00 0.00 C ATOM 194 CE LYS A 12 11.040 6.400 -8.849 1.00 0.00 C ATOM 195 NZ LYS A 12 11.060 7.229 -10.074 1.00 0.00 N ATOM 0 H LYS A 12 9.563 4.415 -3.540 1.00 0.00 H new ATOM 0 HA LYS A 12 11.665 6.458 -4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.394 4.536 -5.828 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.023 5.514 -6.313 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.324 7.227 -5.765 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.771 5.974 -6.906 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.220 7.600 -7.255 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.760 8.177 -7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.843 5.664 -8.888 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.103 5.847 -8.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.950 6.618 -10.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.279 7.915 -10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.965 7.738 -10.134 1.00 0.00 H new ATOM 209 N THR A 13 9.711 8.065 -4.836 1.00 0.00 N ATOM 210 CA THR A 13 8.693 9.098 -4.753 1.00 0.00 C ATOM 211 C THR A 13 7.544 8.792 -5.715 1.00 0.00 C ATOM 212 O THR A 13 7.757 8.655 -6.919 1.00 0.00 O ATOM 213 CB THR A 13 9.365 10.447 -5.018 1.00 0.00 C ATOM 214 OG1 THR A 13 9.669 10.944 -3.719 1.00 0.00 O ATOM 215 CG2 THR A 13 8.395 11.480 -5.595 1.00 0.00 C ATOM 0 H THR A 13 10.488 8.281 -5.460 1.00 0.00 H new ATOM 0 HA THR A 13 8.244 9.132 -3.760 1.00 0.00 H new ATOM 0 HB THR A 13 10.199 10.309 -5.706 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.109 11.816 -3.797 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.922 12.419 -5.765 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.993 11.114 -6.540 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.578 11.644 -4.892 1.00 0.00 H new ATOM 223 N CYS A 14 6.350 8.694 -5.149 1.00 0.00 N ATOM 224 CA CYS A 14 5.167 8.407 -5.941 1.00 0.00 C ATOM 225 C CYS A 14 4.867 9.625 -6.816 1.00 0.00 C ATOM 226 O CYS A 14 4.440 10.665 -6.314 1.00 0.00 O ATOM 227 CB CYS A 14 3.973 8.029 -5.060 1.00 0.00 C ATOM 228 SG CYS A 14 4.312 6.716 -3.832 1.00 0.00 S ATOM 0 H CYS A 14 6.177 8.808 -4.150 1.00 0.00 H new ATOM 0 HA CYS A 14 5.354 7.541 -6.577 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.631 8.920 -4.533 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.154 7.704 -5.702 1.00 0.00 H new ATOM 233 N PRO A 15 5.102 9.458 -8.109 1.00 0.00 N ATOM 234 CA PRO A 15 5.030 10.611 -9.062 1.00 0.00 C ATOM 235 C PRO A 15 3.687 11.397 -9.247 1.00 0.00 C ATOM 236 O PRO A 15 2.711 11.140 -8.543 1.00 0.00 O ATOM 237 CB PRO A 15 5.537 9.983 -10.379 1.00 0.00 C ATOM 238 CG PRO A 15 5.250 8.485 -10.266 1.00 0.00 C ATOM 239 CD PRO A 15 5.447 8.174 -8.784 1.00 0.00 C ATOM 0 HA PRO A 15 5.616 11.434 -8.654 1.00 0.00 H new ATOM 0 HB2 PRO A 15 5.026 10.415 -11.240 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.603 10.168 -10.515 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.237 8.248 -10.591 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.929 7.902 -10.889 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.799 7.361 -8.455 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.472 7.871 -8.570 1.00 0.00 H new ATOM 247 N GLU A 16 3.705 12.323 -10.195 1.00 0.00 N ATOM 248 CA GLU A 16 2.530 13.129 -10.477 1.00 0.00 C ATOM 249 C GLU A 16 1.326 12.229 -10.766 1.00 0.00 C ATOM 250 O GLU A 16 1.385 11.371 -11.646 1.00 0.00 O ATOM 251 CB GLU A 16 2.788 14.087 -11.641 1.00 0.00 C ATOM 252 CG GLU A 16 1.629 15.072 -11.809 1.00 0.00 C ATOM 253 CD GLU A 16 1.502 15.526 -13.265 1.00 0.00 C ATOM 254 OE1 GLU A 16 2.455 16.181 -13.739 1.00 0.00 O ATOM 255 OE2 GLU A 16 0.456 15.209 -13.869 1.00 0.00 O ATOM 0 H GLU A 16 4.516 12.533 -10.778 1.00 0.00 H new ATOM 0 HA GLU A 16 2.307 13.731 -9.596 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.714 14.636 -11.467 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.923 13.519 -12.561 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.699 14.603 -11.488 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.787 15.938 -11.167 1.00 0.00 H new ATOM 262 N GLY A 17 0.264 12.454 -10.007 1.00 0.00 N ATOM 263 CA GLY A 17 -0.951 11.675 -10.170 1.00 0.00 C ATOM 264 C GLY A 17 -1.216 10.808 -8.937 1.00 0.00 C ATOM 265 O GLY A 17 -2.361 10.659 -8.513 1.00 0.00 O ATOM 0 H GLY A 17 0.220 13.165 -9.277 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.796 12.343 -10.338 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.865 11.042 -11.053 1.00 0.00 H new ATOM 269 N LYS A 18 -0.138 10.259 -8.398 1.00 0.00 N ATOM 270 CA LYS A 18 -0.240 9.411 -7.221 1.00 0.00 C ATOM 271 C LYS A 18 0.740 9.906 -6.155 1.00 0.00 C ATOM 272 O LYS A 18 1.948 9.715 -6.282 1.00 0.00 O ATOM 273 CB LYS A 18 -0.045 7.942 -7.602 1.00 0.00 C ATOM 274 CG LYS A 18 -1.103 7.493 -8.612 1.00 0.00 C ATOM 275 CD LYS A 18 -0.517 6.491 -9.610 1.00 0.00 C ATOM 276 CE LYS A 18 -1.417 6.353 -10.840 1.00 0.00 C ATOM 277 NZ LYS A 18 -1.136 5.083 -11.547 1.00 0.00 N ATOM 0 H LYS A 18 0.810 10.384 -8.753 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.239 9.475 -6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.950 7.801 -8.025 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.103 7.320 -6.709 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.943 7.039 -8.087 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.492 8.360 -9.147 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.477 6.817 -9.917 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.400 5.520 -9.130 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.464 6.384 -10.538 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.255 7.195 -11.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.755 5.005 -12.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.142 5.068 -11.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.314 4.283 -10.907 1.00 0.00 H new ATOM 291 N ASN A 19 0.182 10.530 -5.129 1.00 0.00 N ATOM 292 CA ASN A 19 0.991 11.053 -4.041 1.00 0.00 C ATOM 293 C ASN A 19 0.568 10.388 -2.730 1.00 0.00 C ATOM 294 O ASN A 19 0.906 10.867 -1.649 1.00 0.00 O ATOM 295 CB ASN A 19 0.799 12.563 -3.889 1.00 0.00 C ATOM 296 CG ASN A 19 2.024 13.209 -3.236 1.00 0.00 C ATOM 297 OD1 ASN A 19 3.139 12.723 -3.332 1.00 0.00 O ATOM 298 ND2 ASN A 19 1.755 14.328 -2.570 1.00 0.00 N ATOM 0 H ASN A 19 -0.821 10.686 -5.028 1.00 0.00 H new ATOM 0 HA ASN A 19 2.036 10.843 -4.267 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.625 13.011 -4.867 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.087 12.762 -3.285 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.505 14.834 -2.100 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.798 14.680 -2.529 1.00 0.00 H new ATOM 305 N LEU A 20 -0.168 9.295 -2.869 1.00 0.00 N ATOM 306 CA LEU A 20 -0.641 8.559 -1.709 1.00 0.00 C ATOM 307 C LEU A 20 -0.111 7.125 -1.769 1.00 0.00 C ATOM 308 O LEU A 20 0.057 6.566 -2.851 1.00 0.00 O ATOM 309 CB LEU A 20 -2.165 8.647 -1.604 1.00 0.00 C ATOM 310 CG LEU A 20 -2.741 10.044 -1.362 1.00 0.00 C ATOM 311 CD1 LEU A 20 -4.215 10.107 -1.769 1.00 0.00 C ATOM 312 CD2 LEU A 20 -2.528 10.480 0.090 1.00 0.00 C ATOM 0 H LEU A 20 -0.448 8.901 -3.767 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.255 9.004 -0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.596 8.252 -2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.492 7.995 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.202 10.751 -1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.600 11.110 -1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.311 9.868 -2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.786 9.387 -1.182 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.946 11.476 0.236 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.025 9.776 0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.461 10.499 0.312 1.00 0.00 H new ATOM 324 N CYS A 21 0.139 6.572 -0.590 1.00 0.00 N ATOM 325 CA CYS A 21 0.646 5.213 -0.495 1.00 0.00 C ATOM 326 C CYS A 21 -0.402 4.357 0.217 1.00 0.00 C ATOM 327 O CYS A 21 -1.070 4.825 1.138 1.00 0.00 O ATOM 328 CB CYS A 21 2.001 5.165 0.216 1.00 0.00 C ATOM 329 SG CYS A 21 3.138 6.536 -0.205 1.00 0.00 S ATOM 0 H CYS A 21 0.000 7.040 0.306 1.00 0.00 H new ATOM 0 HA CYS A 21 0.818 4.815 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.831 5.170 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.489 4.220 -0.025 1.00 0.00 H new ATOM 334 N TYR A 22 -0.514 3.118 -0.235 1.00 0.00 N ATOM 335 CA TYR A 22 -1.471 2.191 0.346 1.00 0.00 C ATOM 336 C TYR A 22 -0.897 0.773 0.404 1.00 0.00 C ATOM 337 O TYR A 22 0.020 0.442 -0.345 1.00 0.00 O ATOM 338 CB TYR A 22 -2.686 2.200 -0.584 1.00 0.00 C ATOM 339 CG TYR A 22 -2.478 1.424 -1.886 1.00 0.00 C ATOM 340 CD1 TYR A 22 -2.382 0.047 -1.860 1.00 0.00 C ATOM 341 CD2 TYR A 22 -2.387 2.099 -3.085 1.00 0.00 C ATOM 342 CE1 TYR A 22 -2.187 -0.684 -3.086 1.00 0.00 C ATOM 343 CE2 TYR A 22 -2.192 1.368 -4.311 1.00 0.00 C ATOM 344 CZ TYR A 22 -2.102 0.013 -4.251 1.00 0.00 C ATOM 345 OH TYR A 22 -1.917 -0.677 -5.408 1.00 0.00 O ATOM 0 H TYR A 22 0.043 2.733 -0.998 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.722 2.488 1.364 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.540 1.778 -0.054 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.939 3.233 -0.825 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.453 -0.482 -0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.462 3.176 -3.105 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.110 -1.761 -3.080 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.119 1.885 -5.256 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.876 -0.050 -6.160 1.00 0.00 H new ATOM 355 N LYS A 23 -1.461 -0.023 1.299 1.00 0.00 N ATOM 356 CA LYS A 23 -1.018 -1.397 1.464 1.00 0.00 C ATOM 357 C LYS A 23 -2.227 -2.287 1.755 1.00 0.00 C ATOM 358 O LYS A 23 -2.885 -2.129 2.783 1.00 0.00 O ATOM 359 CB LYS A 23 0.080 -1.481 2.527 1.00 0.00 C ATOM 360 CG LYS A 23 -0.308 -0.692 3.779 1.00 0.00 C ATOM 361 CD LYS A 23 0.904 0.031 4.369 1.00 0.00 C ATOM 362 CE LYS A 23 0.727 1.548 4.294 1.00 0.00 C ATOM 363 NZ LYS A 23 0.288 1.953 2.940 1.00 0.00 N ATOM 0 H LYS A 23 -2.222 0.257 1.918 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.566 -1.766 0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.257 -2.524 2.790 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.014 -1.091 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.083 0.033 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.730 -1.368 4.523 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.043 -0.272 5.407 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.805 -0.261 3.829 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.007 1.871 5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.667 2.042 4.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.524 2.954 2.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.771 1.368 2.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.740 1.823 2.855 1.00 0.00 H new ATOM 377 N MET A 24 -2.483 -3.204 0.834 1.00 0.00 N ATOM 378 CA MET A 24 -3.601 -4.120 0.980 1.00 0.00 C ATOM 379 C MET A 24 -3.167 -5.408 1.682 1.00 0.00 C ATOM 380 O MET A 24 -2.124 -5.974 1.359 1.00 0.00 O ATOM 381 CB MET A 24 -4.169 -4.457 -0.400 1.00 0.00 C ATOM 382 CG MET A 24 -5.180 -3.400 -0.850 1.00 0.00 C ATOM 383 SD MET A 24 -4.407 -2.257 -1.981 1.00 0.00 S ATOM 384 CE MET A 24 -5.417 -2.521 -3.428 1.00 0.00 C ATOM 0 H MET A 24 -1.935 -3.332 -0.017 1.00 0.00 H new ATOM 0 HA MET A 24 -4.365 -3.636 1.589 1.00 0.00 H new ATOM 0 HB2 MET A 24 -3.358 -4.522 -1.125 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.649 -5.435 -0.371 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.031 -3.881 -1.332 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.566 -2.862 0.016 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.779 -2.590 -4.309 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.980 -3.447 -3.315 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.110 -1.688 -3.545 1.00 0.00 H new ATOM 394 N PHE A 25 -3.990 -5.834 2.629 1.00 0.00 N ATOM 395 CA PHE A 25 -3.703 -7.045 3.380 1.00 0.00 C ATOM 396 C PHE A 25 -4.787 -8.101 3.150 1.00 0.00 C ATOM 397 O PHE A 25 -5.956 -7.873 3.455 1.00 0.00 O ATOM 398 CB PHE A 25 -3.689 -6.660 4.860 1.00 0.00 C ATOM 399 CG PHE A 25 -2.728 -5.519 5.197 1.00 0.00 C ATOM 400 CD1 PHE A 25 -3.052 -4.239 4.872 1.00 0.00 C ATOM 401 CD2 PHE A 25 -1.548 -5.785 5.822 1.00 0.00 C ATOM 402 CE1 PHE A 25 -2.160 -3.179 5.185 1.00 0.00 C ATOM 403 CE2 PHE A 25 -0.656 -4.725 6.135 1.00 0.00 C ATOM 404 CZ PHE A 25 -0.980 -3.445 5.810 1.00 0.00 C ATOM 0 H PHE A 25 -4.855 -5.363 2.893 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.749 -7.465 3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.697 -6.373 5.160 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.418 -7.536 5.450 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.988 -4.028 4.376 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.290 -6.802 6.080 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.418 -2.162 4.927 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.280 -4.936 6.631 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.301 -2.639 6.048 1.00 0.00 H new ATOM 414 N MET A 26 -4.359 -9.235 2.614 1.00 0.00 N ATOM 415 CA MET A 26 -5.277 -10.327 2.340 1.00 0.00 C ATOM 416 C MET A 26 -5.505 -11.178 3.590 1.00 0.00 C ATOM 417 O MET A 26 -4.648 -11.235 4.471 1.00 0.00 O ATOM 418 CB MET A 26 -4.710 -11.203 1.221 1.00 0.00 C ATOM 419 CG MET A 26 -5.816 -11.662 0.269 1.00 0.00 C ATOM 420 SD MET A 26 -6.108 -13.412 0.471 1.00 0.00 S ATOM 421 CE MET A 26 -4.999 -14.055 -0.771 1.00 0.00 C ATOM 0 H MET A 26 -3.388 -9.421 2.362 1.00 0.00 H new ATOM 0 HA MET A 26 -6.233 -9.904 2.032 1.00 0.00 H new ATOM 0 HB2 MET A 26 -3.955 -10.646 0.666 1.00 0.00 H new ATOM 0 HB3 MET A 26 -4.212 -12.072 1.652 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.732 -11.107 0.468 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.532 -11.449 -0.762 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.055 -15.143 -0.781 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.285 -13.668 -1.749 1.00 0.00 H new ATOM 0 HE3 MET A 26 -3.979 -13.747 -0.543 1.00 0.00 H new ATOM 431 N MET A 27 -6.664 -11.819 3.628 1.00 0.00 N ATOM 432 CA MET A 27 -7.015 -12.665 4.755 1.00 0.00 C ATOM 433 C MET A 27 -7.071 -11.855 6.052 1.00 0.00 C ATOM 434 O MET A 27 -8.151 -11.577 6.569 1.00 0.00 O ATOM 435 CB MET A 27 -5.982 -13.785 4.896 1.00 0.00 C ATOM 436 CG MET A 27 -6.308 -14.952 3.961 1.00 0.00 C ATOM 437 SD MET A 27 -7.571 -15.982 4.689 1.00 0.00 S ATOM 438 CE MET A 27 -6.910 -17.597 4.311 1.00 0.00 C ATOM 0 H MET A 27 -7.372 -11.769 2.896 1.00 0.00 H new ATOM 0 HA MET A 27 -8.001 -13.091 4.572 1.00 0.00 H new ATOM 0 HB2 MET A 27 -4.988 -13.399 4.669 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.959 -14.136 5.928 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.647 -14.573 2.997 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.410 -15.541 3.774 1.00 0.00 H new ATOM 0 HE1 MET A 27 -7.581 -18.364 4.698 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.816 -17.708 3.231 1.00 0.00 H new ATOM 0 HE3 MET A 27 -5.929 -17.706 4.773 1.00 0.00 H new ATOM 448 N SER A 28 -5.890 -11.500 6.540 1.00 0.00 N ATOM 449 CA SER A 28 -5.790 -10.729 7.768 1.00 0.00 C ATOM 450 C SER A 28 -4.698 -9.667 7.630 1.00 0.00 C ATOM 451 O SER A 28 -3.761 -9.833 6.849 1.00 0.00 O ATOM 452 CB SER A 28 -5.503 -11.634 8.966 1.00 0.00 C ATOM 453 OG SER A 28 -6.659 -12.360 9.376 1.00 0.00 O ATOM 0 H SER A 28 -4.996 -11.732 6.107 1.00 0.00 H new ATOM 0 HA SER A 28 -6.747 -10.237 7.942 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.708 -12.334 8.709 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.140 -11.030 9.798 1.00 0.00 H new ATOM 0 HG SER A 28 -6.434 -12.928 10.143 1.00 0.00 H new ATOM 459 N ASP A 29 -4.852 -8.600 8.401 1.00 0.00 N ATOM 460 CA ASP A 29 -3.889 -7.512 8.374 1.00 0.00 C ATOM 461 C ASP A 29 -2.963 -7.627 9.586 1.00 0.00 C ATOM 462 O ASP A 29 -1.854 -7.097 9.576 1.00 0.00 O ATOM 463 CB ASP A 29 -4.591 -6.155 8.443 1.00 0.00 C ATOM 464 CG ASP A 29 -5.995 -6.182 9.051 1.00 0.00 C ATOM 465 OD1 ASP A 29 -6.886 -6.760 8.394 1.00 0.00 O ATOM 466 OD2 ASP A 29 -6.145 -5.624 10.160 1.00 0.00 O ATOM 0 H ASP A 29 -5.629 -8.466 9.048 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.327 -7.581 7.442 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.972 -5.472 9.026 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.656 -5.745 7.435 1.00 0.00 H new ATOM 471 N LEU A 30 -3.453 -8.324 10.601 1.00 0.00 N ATOM 472 CA LEU A 30 -2.683 -8.517 11.818 1.00 0.00 C ATOM 473 C LEU A 30 -1.243 -8.886 11.453 1.00 0.00 C ATOM 474 O LEU A 30 -0.318 -8.631 12.223 1.00 0.00 O ATOM 475 CB LEU A 30 -3.367 -9.536 12.731 1.00 0.00 C ATOM 476 CG LEU A 30 -4.692 -9.094 13.356 1.00 0.00 C ATOM 477 CD1 LEU A 30 -5.471 -10.295 13.895 1.00 0.00 C ATOM 478 CD2 LEU A 30 -4.463 -8.029 14.430 1.00 0.00 C ATOM 0 H LEU A 30 -4.374 -8.762 10.605 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.640 -7.591 12.391 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.544 -10.446 12.158 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.677 -9.794 13.535 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.303 -8.638 12.577 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.408 -9.953 14.334 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.683 -10.987 13.080 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.878 -10.802 14.656 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.420 -7.732 14.858 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.825 -8.435 15.215 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.980 -7.160 13.983 1.00 0.00 H new ATOM 490 N THR A 31 -1.099 -9.481 10.278 1.00 0.00 N ATOM 491 CA THR A 31 0.212 -9.889 9.801 1.00 0.00 C ATOM 492 C THR A 31 0.693 -8.948 8.696 1.00 0.00 C ATOM 493 O THR A 31 0.015 -7.978 8.362 1.00 0.00 O ATOM 494 CB THR A 31 0.120 -11.350 9.358 1.00 0.00 C ATOM 495 OG1 THR A 31 -0.765 -11.320 8.241 1.00 0.00 O ATOM 496 CG2 THR A 31 -0.603 -12.229 10.382 1.00 0.00 C ATOM 0 H THR A 31 -1.868 -9.690 9.642 1.00 0.00 H new ATOM 0 HA THR A 31 0.960 -9.821 10.591 1.00 0.00 H new ATOM 0 HB THR A 31 1.123 -11.741 9.188 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.880 -12.228 7.890 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.641 -13.256 10.018 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.066 -12.199 11.330 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.618 -11.858 10.528 1.00 0.00 H new ATOM 504 N ILE A 32 1.861 -9.267 8.158 1.00 0.00 N ATOM 505 CA ILE A 32 2.441 -8.463 7.096 1.00 0.00 C ATOM 506 C ILE A 32 1.553 -8.548 5.854 1.00 0.00 C ATOM 507 O ILE A 32 0.927 -9.577 5.603 1.00 0.00 O ATOM 508 CB ILE A 32 3.893 -8.874 6.844 1.00 0.00 C ATOM 509 CG1 ILE A 32 4.864 -7.838 7.413 1.00 0.00 C ATOM 510 CG2 ILE A 32 4.139 -9.134 5.357 1.00 0.00 C ATOM 511 CD1 ILE A 32 4.894 -7.895 8.942 1.00 0.00 C ATOM 0 H ILE A 32 2.422 -10.072 8.438 1.00 0.00 H new ATOM 0 HA ILE A 32 2.478 -7.414 7.390 1.00 0.00 H new ATOM 0 HB ILE A 32 4.078 -9.811 7.370 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.864 -8.017 7.019 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.568 -6.840 7.089 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.179 -9.424 5.206 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.485 -9.936 5.015 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.929 -8.227 4.790 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.592 -7.148 9.320 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.897 -7.691 9.333 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.214 -8.886 9.263 1.00 0.00 H new ATOM 523 N PRO A 33 1.527 -7.453 5.108 1.00 0.00 N ATOM 524 CA PRO A 33 0.626 -7.354 3.915 1.00 0.00 C ATOM 525 C PRO A 33 0.855 -8.289 2.677 1.00 0.00 C ATOM 526 O PRO A 33 1.687 -9.193 2.722 1.00 0.00 O ATOM 527 CB PRO A 33 0.723 -5.855 3.551 1.00 0.00 C ATOM 528 CG PRO A 33 2.091 -5.390 4.057 1.00 0.00 C ATOM 529 CD PRO A 33 2.331 -6.221 5.315 1.00 0.00 C ATOM 0 HA PRO A 33 -0.359 -7.728 4.193 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.633 -5.707 2.475 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.081 -5.286 4.019 1.00 0.00 H new ATOM 0 HG2 PRO A 33 2.869 -5.561 3.313 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.091 -4.323 4.279 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.388 -6.454 5.441 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.014 -5.686 6.210 1.00 0.00 H new ATOM 537 N VAL A 34 0.096 -8.019 1.625 1.00 0.00 N ATOM 538 CA VAL A 34 0.200 -8.805 0.407 1.00 0.00 C ATOM 539 C VAL A 34 0.702 -7.912 -0.729 1.00 0.00 C ATOM 540 O VAL A 34 1.568 -8.315 -1.503 1.00 0.00 O ATOM 541 CB VAL A 34 -1.142 -9.470 0.096 1.00 0.00 C ATOM 542 CG1 VAL A 34 -1.379 -10.677 1.006 1.00 0.00 C ATOM 543 CG2 VAL A 34 -2.291 -8.466 0.209 1.00 0.00 C ATOM 0 H VAL A 34 -0.593 -7.268 1.591 1.00 0.00 H new ATOM 0 HA VAL A 34 0.924 -9.610 0.533 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.108 -9.827 -0.933 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.340 -11.132 0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.584 -11.407 0.856 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.382 -10.353 2.047 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.233 -8.965 -0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.326 -8.066 1.222 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.133 -7.651 -0.498 1.00 0.00 H new ATOM 553 N LYS A 35 0.135 -6.715 -0.794 1.00 0.00 N ATOM 554 CA LYS A 35 0.514 -5.762 -1.822 1.00 0.00 C ATOM 555 C LYS A 35 0.456 -4.346 -1.246 1.00 0.00 C ATOM 556 O LYS A 35 -0.282 -4.089 -0.296 1.00 0.00 O ATOM 557 CB LYS A 35 -0.347 -5.953 -3.072 1.00 0.00 C ATOM 558 CG LYS A 35 -1.808 -5.598 -2.792 1.00 0.00 C ATOM 559 CD LYS A 35 -2.738 -6.257 -3.811 1.00 0.00 C ATOM 560 CE LYS A 35 -3.796 -7.115 -3.115 1.00 0.00 C ATOM 561 NZ LYS A 35 -5.023 -7.195 -3.938 1.00 0.00 N ATOM 0 H LYS A 35 -0.584 -6.384 -0.151 1.00 0.00 H new ATOM 0 HA LYS A 35 1.542 -5.934 -2.141 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.034 -5.328 -3.879 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.279 -6.987 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.078 -5.921 -1.786 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.936 -4.516 -2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.225 -5.490 -4.413 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.155 -6.875 -4.494 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.403 -8.116 -2.940 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.033 -6.690 -2.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.730 -7.781 -3.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.406 -6.239 -4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.796 -7.621 -4.859 1.00 0.00 H new ATOM 575 N ARG A 36 1.243 -3.465 -1.844 1.00 0.00 N ATOM 576 CA ARG A 36 1.290 -2.082 -1.402 1.00 0.00 C ATOM 577 C ARG A 36 1.986 -1.212 -2.452 1.00 0.00 C ATOM 578 O ARG A 36 3.083 -1.535 -2.902 1.00 0.00 O ATOM 579 CB ARG A 36 2.033 -1.954 -0.070 1.00 0.00 C ATOM 580 CG ARG A 36 3.443 -2.541 -0.170 1.00 0.00 C ATOM 581 CD ARG A 36 3.591 -3.768 0.730 1.00 0.00 C ATOM 582 NE ARG A 36 4.299 -3.398 1.977 1.00 0.00 N ATOM 583 CZ ARG A 36 4.946 -4.271 2.760 1.00 0.00 C ATOM 584 NH1 ARG A 36 4.980 -5.570 2.432 1.00 0.00 N ATOM 585 NH2 ARG A 36 5.560 -3.845 3.872 1.00 0.00 N ATOM 0 H ARG A 36 1.854 -3.682 -2.632 1.00 0.00 H new ATOM 0 HA ARG A 36 0.263 -1.742 -1.266 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.092 -0.904 0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.475 -2.469 0.712 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.654 -2.816 -1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.176 -1.786 0.115 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.608 -4.176 0.967 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.143 -4.549 0.207 1.00 0.00 H new ATOM 0 HE ARG A 36 4.294 -2.417 2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.513 -5.895 1.585 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.473 -6.234 3.029 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.534 -2.856 4.122 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.053 -4.509 4.469 1.00 0.00 H new ATOM 599 N GLY A 37 1.316 -0.126 -2.811 1.00 0.00 N ATOM 600 CA GLY A 37 1.857 0.792 -3.798 1.00 0.00 C ATOM 601 C GLY A 37 1.353 2.216 -3.557 1.00 0.00 C ATOM 602 O GLY A 37 0.973 2.563 -2.439 1.00 0.00 O ATOM 0 H GLY A 37 0.405 0.138 -2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.946 0.776 -3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.572 0.466 -4.798 1.00 0.00 H new ATOM 606 N CYS A 38 1.367 3.004 -4.622 1.00 0.00 N ATOM 607 CA CYS A 38 0.916 4.382 -4.540 1.00 0.00 C ATOM 608 C CYS A 38 -0.458 4.480 -5.205 1.00 0.00 C ATOM 609 O CYS A 38 -0.872 3.569 -5.920 1.00 0.00 O ATOM 610 CB CYS A 38 1.924 5.347 -5.169 1.00 0.00 C ATOM 611 SG CYS A 38 3.677 4.966 -4.808 1.00 0.00 S ATOM 0 H CYS A 38 1.684 2.714 -5.547 1.00 0.00 H new ATOM 0 HA CYS A 38 0.834 4.677 -3.494 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.781 5.346 -6.250 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.707 6.356 -4.820 1.00 0.00 H new ATOM 616 N ILE A 39 -1.129 5.592 -4.945 1.00 0.00 N ATOM 617 CA ILE A 39 -2.448 5.821 -5.510 1.00 0.00 C ATOM 618 C ILE A 39 -2.818 7.297 -5.352 1.00 0.00 C ATOM 619 O ILE A 39 -2.069 8.067 -4.753 1.00 0.00 O ATOM 620 CB ILE A 39 -3.468 4.862 -4.893 1.00 0.00 C ATOM 621 CG1 ILE A 39 -4.728 4.770 -5.758 1.00 0.00 C ATOM 622 CG2 ILE A 39 -3.791 5.258 -3.451 1.00 0.00 C ATOM 623 CD1 ILE A 39 -5.256 3.335 -5.805 1.00 0.00 C ATOM 0 H ILE A 39 -0.784 6.345 -4.350 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.447 5.606 -6.579 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.025 3.867 -4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.497 5.431 -5.359 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.506 5.113 -6.768 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.518 4.560 -3.036 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.880 5.230 -2.853 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.205 6.266 -3.435 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.151 3.297 -6.426 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.494 2.680 -6.227 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.500 3.004 -4.796 1.00 0.00 H new ATOM 635 N ASP A 40 -3.973 7.646 -5.898 1.00 0.00 N ATOM 636 CA ASP A 40 -4.452 9.017 -5.824 1.00 0.00 C ATOM 637 C ASP A 40 -5.690 9.072 -4.929 1.00 0.00 C ATOM 638 O ASP A 40 -5.845 9.999 -4.134 1.00 0.00 O ATOM 639 CB ASP A 40 -4.845 9.537 -7.209 1.00 0.00 C ATOM 640 CG ASP A 40 -5.209 11.023 -7.260 1.00 0.00 C ATOM 641 OD1 ASP A 40 -6.359 11.339 -6.884 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.330 11.808 -7.677 1.00 0.00 O ATOM 0 H ASP A 40 -4.592 7.004 -6.394 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.649 9.634 -5.421 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.019 9.356 -7.897 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.694 8.957 -7.571 1.00 0.00 H new ATOM 647 N VAL A 41 -6.542 8.070 -5.086 1.00 0.00 N ATOM 648 CA VAL A 41 -7.762 7.994 -4.301 1.00 0.00 C ATOM 649 C VAL A 41 -7.943 6.564 -3.786 1.00 0.00 C ATOM 650 O VAL A 41 -7.866 5.608 -4.557 1.00 0.00 O ATOM 651 CB VAL A 41 -8.949 8.484 -5.132 1.00 0.00 C ATOM 652 CG1 VAL A 41 -10.273 8.193 -4.420 1.00 0.00 C ATOM 653 CG2 VAL A 41 -8.815 9.974 -5.454 1.00 0.00 C ATOM 0 H VAL A 41 -6.411 7.303 -5.746 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.699 8.648 -3.431 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.948 7.937 -6.075 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.101 8.551 -5.031 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.374 7.119 -4.265 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.287 8.702 -3.456 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.672 10.297 -6.046 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.779 10.545 -4.526 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.899 10.143 -6.020 1.00 0.00 H new ATOM 663 N CYS A 42 -8.179 6.464 -2.486 1.00 0.00 N ATOM 664 CA CYS A 42 -8.372 5.167 -1.859 1.00 0.00 C ATOM 665 C CYS A 42 -9.687 4.576 -2.371 1.00 0.00 C ATOM 666 O CYS A 42 -10.751 5.163 -2.181 1.00 0.00 O ATOM 667 CB CYS A 42 -8.347 5.268 -0.332 1.00 0.00 C ATOM 668 SG CYS A 42 -7.972 3.701 0.534 1.00 0.00 S ATOM 0 H CYS A 42 -8.241 7.259 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.549 4.504 -2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.605 6.013 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.315 5.633 0.010 1.00 0.00 H new ATOM 673 N PRO A 43 -9.571 3.421 -3.009 1.00 0.00 N ATOM 674 CA PRO A 43 -10.768 2.561 -3.272 1.00 0.00 C ATOM 675 C PRO A 43 -11.572 1.944 -2.075 1.00 0.00 C ATOM 676 O PRO A 43 -11.193 2.112 -0.916 1.00 0.00 O ATOM 677 CB PRO A 43 -10.199 1.483 -4.222 1.00 0.00 C ATOM 678 CG PRO A 43 -8.854 2.023 -4.708 1.00 0.00 C ATOM 679 CD PRO A 43 -8.328 2.843 -3.532 1.00 0.00 C ATOM 0 HA PRO A 43 -11.566 3.190 -3.667 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.074 0.532 -3.704 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.874 1.304 -5.059 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.171 1.214 -4.966 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.971 2.638 -5.600 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.819 2.224 -2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.619 3.608 -3.848 1.00 0.00 H new ATOM 687 N LYS A 44 -12.650 1.254 -2.421 1.00 0.00 N ATOM 688 CA LYS A 44 -13.490 0.626 -1.415 1.00 0.00 C ATOM 689 C LYS A 44 -12.797 -0.634 -0.892 1.00 0.00 C ATOM 690 O LYS A 44 -12.384 -1.489 -1.673 1.00 0.00 O ATOM 691 CB LYS A 44 -14.892 0.371 -1.972 1.00 0.00 C ATOM 692 CG LYS A 44 -15.626 1.688 -2.233 1.00 0.00 C ATOM 693 CD LYS A 44 -15.522 2.089 -3.706 1.00 0.00 C ATOM 694 CE LYS A 44 -16.319 1.131 -4.594 1.00 0.00 C ATOM 695 NZ LYS A 44 -17.712 1.606 -4.751 1.00 0.00 N ATOM 0 H LYS A 44 -12.960 1.116 -3.383 1.00 0.00 H new ATOM 0 HA LYS A 44 -13.627 1.292 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -14.821 -0.200 -2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.463 -0.234 -1.268 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.674 1.586 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -15.204 2.474 -1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.893 3.105 -3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -14.476 2.090 -4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -15.843 1.052 -5.572 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.316 0.133 -4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -18.238 0.944 -5.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -18.168 1.659 -3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.710 2.549 -5.189 1.00 0.00 H new ATOM 709 N ASN A 45 -12.691 -0.708 0.427 1.00 0.00 N ATOM 710 CA ASN A 45 -12.056 -1.849 1.063 1.00 0.00 C ATOM 711 C ASN A 45 -13.011 -3.043 1.031 1.00 0.00 C ATOM 712 O ASN A 45 -14.199 -2.886 0.754 1.00 0.00 O ATOM 713 CB ASN A 45 -11.724 -1.549 2.527 1.00 0.00 C ATOM 714 CG ASN A 45 -11.042 -2.747 3.191 1.00 0.00 C ATOM 715 OD1 ASN A 45 -10.366 -3.539 2.557 1.00 0.00 O ATOM 716 ND2 ASN A 45 -11.259 -2.834 4.501 1.00 0.00 N ATOM 0 H ASN A 45 -13.034 0.004 1.072 1.00 0.00 H new ATOM 0 HA ASN A 45 -11.136 -2.068 0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.072 -0.677 2.585 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -12.637 -1.301 3.067 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.848 -3.599 5.036 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.836 -2.136 4.970 1.00 0.00 H new ATOM 723 N SER A 46 -12.456 -4.212 1.317 1.00 0.00 N ATOM 724 CA SER A 46 -13.245 -5.433 1.324 1.00 0.00 C ATOM 725 C SER A 46 -13.102 -6.140 2.673 1.00 0.00 C ATOM 726 O SER A 46 -12.358 -5.686 3.541 1.00 0.00 O ATOM 727 CB SER A 46 -12.823 -6.367 0.187 1.00 0.00 C ATOM 728 OG SER A 46 -11.493 -6.849 0.359 1.00 0.00 O ATOM 0 H SER A 46 -11.470 -4.340 1.545 1.00 0.00 H new ATOM 0 HA SER A 46 -14.291 -5.166 1.170 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.511 -7.211 0.137 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.897 -5.838 -0.763 1.00 0.00 H new ATOM 0 HG SER A 46 -11.261 -7.443 -0.385 1.00 0.00 H new ATOM 734 N LEU A 47 -13.827 -7.241 2.807 1.00 0.00 N ATOM 735 CA LEU A 47 -13.791 -8.015 4.036 1.00 0.00 C ATOM 736 C LEU A 47 -12.702 -9.086 3.928 1.00 0.00 C ATOM 737 O LEU A 47 -12.209 -9.580 4.940 1.00 0.00 O ATOM 738 CB LEU A 47 -15.177 -8.578 4.356 1.00 0.00 C ATOM 739 CG LEU A 47 -16.355 -7.897 3.656 1.00 0.00 C ATOM 740 CD1 LEU A 47 -16.785 -8.684 2.416 1.00 0.00 C ATOM 741 CD2 LEU A 47 -17.517 -7.678 4.626 1.00 0.00 C ATOM 0 H LEU A 47 -14.443 -7.615 2.085 1.00 0.00 H new ATOM 0 HA LEU A 47 -13.529 -7.377 4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -15.187 -9.636 4.094 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -15.334 -8.514 5.433 1.00 0.00 H new ATOM 0 HG LEU A 47 -16.029 -6.914 3.317 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -17.624 -8.179 1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -15.951 -8.745 1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -17.087 -9.689 2.710 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -18.341 -7.193 4.103 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -17.851 -8.639 5.016 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -17.188 -7.046 5.451 1.00 0.00 H new ATOM 753 N LEU A 48 -12.360 -9.413 2.690 1.00 0.00 N ATOM 754 CA LEU A 48 -11.340 -10.415 2.436 1.00 0.00 C ATOM 755 C LEU A 48 -9.961 -9.755 2.483 1.00 0.00 C ATOM 756 O LEU A 48 -8.966 -10.411 2.789 1.00 0.00 O ATOM 757 CB LEU A 48 -11.626 -11.149 1.124 1.00 0.00 C ATOM 758 CG LEU A 48 -11.256 -12.634 1.092 1.00 0.00 C ATOM 759 CD1 LEU A 48 -9.764 -12.833 1.367 1.00 0.00 C ATOM 760 CD2 LEU A 48 -12.129 -13.437 2.059 1.00 0.00 C ATOM 0 H LEU A 48 -12.772 -9.001 1.852 1.00 0.00 H new ATOM 0 HA LEU A 48 -11.355 -11.180 3.213 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.689 -11.055 0.902 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -11.087 -10.643 0.323 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.452 -13.014 0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.527 -13.897 1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -9.181 -12.311 0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -9.519 -12.433 2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.846 -14.489 2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.987 -13.063 3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -13.177 -13.332 1.777 1.00 0.00 H new ATOM 772 N VAL A 49 -9.945 -8.467 2.176 1.00 0.00 N ATOM 773 CA VAL A 49 -8.704 -7.712 2.180 1.00 0.00 C ATOM 774 C VAL A 49 -8.887 -6.441 3.013 1.00 0.00 C ATOM 775 O VAL A 49 -10.012 -6.073 3.350 1.00 0.00 O ATOM 776 CB VAL A 49 -8.260 -7.426 0.744 1.00 0.00 C ATOM 777 CG1 VAL A 49 -6.851 -6.832 0.713 1.00 0.00 C ATOM 778 CG2 VAL A 49 -8.341 -8.689 -0.116 1.00 0.00 C ATOM 0 H VAL A 49 -10.772 -7.927 1.923 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.906 -8.293 2.643 1.00 0.00 H new ATOM 0 HB VAL A 49 -8.943 -6.689 0.323 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.560 -6.638 -0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.837 -5.898 1.275 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.150 -7.536 1.161 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.020 -8.459 -1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.692 -9.457 0.304 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.369 -9.052 -0.134 1.00 0.00 H new ATOM 788 N LYS A 50 -7.766 -5.807 3.320 1.00 0.00 N ATOM 789 CA LYS A 50 -7.789 -4.585 4.107 1.00 0.00 C ATOM 790 C LYS A 50 -6.993 -3.500 3.379 1.00 0.00 C ATOM 791 O LYS A 50 -5.786 -3.636 3.184 1.00 0.00 O ATOM 792 CB LYS A 50 -7.300 -4.855 5.531 1.00 0.00 C ATOM 793 CG LYS A 50 -7.412 -3.599 6.398 1.00 0.00 C ATOM 794 CD LYS A 50 -8.853 -3.380 6.863 1.00 0.00 C ATOM 795 CE LYS A 50 -8.893 -2.587 8.169 1.00 0.00 C ATOM 796 NZ LYS A 50 -10.174 -2.815 8.876 1.00 0.00 N ATOM 0 H LYS A 50 -6.836 -6.116 3.038 1.00 0.00 H new ATOM 0 HA LYS A 50 -8.810 -4.218 4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.886 -5.660 5.974 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.264 -5.192 5.505 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.757 -3.691 7.264 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.073 -2.731 5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.410 -2.847 6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.344 -4.343 7.003 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.061 -2.884 8.807 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.771 -1.524 7.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.184 -2.269 9.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -10.963 -2.510 8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.276 -3.827 9.093 1.00 0.00 H new ATOM 810 N TYR A 51 -7.700 -2.447 2.998 1.00 0.00 N ATOM 811 CA TYR A 51 -7.075 -1.338 2.296 1.00 0.00 C ATOM 812 C TYR A 51 -6.593 -0.269 3.279 1.00 0.00 C ATOM 813 O TYR A 51 -7.400 0.448 3.867 1.00 0.00 O ATOM 814 CB TYR A 51 -8.162 -0.739 1.401 1.00 0.00 C ATOM 815 CG TYR A 51 -8.316 -1.443 0.053 1.00 0.00 C ATOM 816 CD1 TYR A 51 -8.365 -2.821 -0.004 1.00 0.00 C ATOM 817 CD2 TYR A 51 -8.406 -0.701 -1.108 1.00 0.00 C ATOM 818 CE1 TYR A 51 -8.511 -3.485 -1.275 1.00 0.00 C ATOM 819 CE2 TYR A 51 -8.550 -1.364 -2.378 1.00 0.00 C ATOM 820 CZ TYR A 51 -8.596 -2.724 -2.398 1.00 0.00 C ATOM 821 OH TYR A 51 -8.733 -3.349 -3.598 1.00 0.00 O ATOM 0 H TYR A 51 -8.701 -2.338 3.162 1.00 0.00 H new ATOM 0 HA TYR A 51 -6.209 -1.681 1.729 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.115 -0.776 1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.935 0.313 1.226 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.294 -3.402 0.904 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -8.368 0.377 -1.063 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.552 -4.563 -1.334 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.620 -0.795 -3.293 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.782 -2.679 -4.312 1.00 0.00 H new ATOM 831 N VAL A 52 -5.278 -0.197 3.427 1.00 0.00 N ATOM 832 CA VAL A 52 -4.678 0.772 4.327 1.00 0.00 C ATOM 833 C VAL A 52 -4.004 1.875 3.508 1.00 0.00 C ATOM 834 O VAL A 52 -2.872 1.713 3.055 1.00 0.00 O ATOM 835 CB VAL A 52 -3.717 0.070 5.289 1.00 0.00 C ATOM 836 CG1 VAL A 52 -3.274 1.013 6.408 1.00 0.00 C ATOM 837 CG2 VAL A 52 -4.347 -1.202 5.861 1.00 0.00 C ATOM 0 H VAL A 52 -4.611 -0.795 2.938 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.444 1.245 4.942 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.830 -0.219 4.725 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.592 0.489 7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.767 1.876 5.977 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.147 1.347 6.969 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.644 -1.682 6.542 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.258 -0.945 6.402 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.589 -1.886 5.047 1.00 0.00 H new ATOM 847 N CYS A 53 -4.728 2.973 3.343 1.00 0.00 N ATOM 848 CA CYS A 53 -4.215 4.102 2.586 1.00 0.00 C ATOM 849 C CYS A 53 -3.606 5.102 3.571 1.00 0.00 C ATOM 850 O CYS A 53 -4.061 5.214 4.708 1.00 0.00 O ATOM 851 CB CYS A 53 -5.300 4.742 1.719 1.00 0.00 C ATOM 852 SG CYS A 53 -5.881 3.705 0.328 1.00 0.00 S ATOM 0 H CYS A 53 -5.666 3.104 3.721 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.445 3.760 1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.153 4.988 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.919 5.681 1.319 1.00 0.00 H new ATOM 857 N CYS A 54 -2.587 5.804 3.097 1.00 0.00 N ATOM 858 CA CYS A 54 -1.912 6.792 3.922 1.00 0.00 C ATOM 859 C CYS A 54 -1.282 7.837 2.999 1.00 0.00 C ATOM 860 O CYS A 54 -1.285 7.677 1.780 1.00 0.00 O ATOM 861 CB CYS A 54 -0.875 6.145 4.844 1.00 0.00 C ATOM 862 SG CYS A 54 -0.239 4.528 4.270 1.00 0.00 S ATOM 0 H CYS A 54 -2.213 5.708 2.153 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.634 7.277 4.579 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.035 6.830 4.959 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.318 6.015 5.831 1.00 0.00 H new ATOM 867 N ASN A 55 -0.756 8.885 3.617 1.00 0.00 N ATOM 868 CA ASN A 55 -0.124 9.957 2.866 1.00 0.00 C ATOM 869 C ASN A 55 1.208 10.319 3.526 1.00 0.00 C ATOM 870 O ASN A 55 1.719 11.422 3.338 1.00 0.00 O ATOM 871 CB ASN A 55 -1.002 11.211 2.852 1.00 0.00 C ATOM 872 CG ASN A 55 -0.983 11.908 4.215 1.00 0.00 C ATOM 873 OD1 ASN A 55 -0.313 12.906 4.422 1.00 0.00 O ATOM 874 ND2 ASN A 55 -1.755 11.327 5.130 1.00 0.00 N ATOM 0 H ASN A 55 -0.755 9.014 4.629 1.00 0.00 H new ATOM 0 HA ASN A 55 0.026 9.610 1.843 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.649 11.898 2.083 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.025 10.940 2.592 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.811 11.716 6.071 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.290 10.493 4.890 1.00 0.00 H new ATOM 881 N THR A 56 1.732 9.369 4.287 1.00 0.00 N ATOM 882 CA THR A 56 2.995 9.574 4.976 1.00 0.00 C ATOM 883 C THR A 56 4.120 8.825 4.261 1.00 0.00 C ATOM 884 O THR A 56 3.930 7.696 3.808 1.00 0.00 O ATOM 885 CB THR A 56 2.812 9.149 6.434 1.00 0.00 C ATOM 886 OG1 THR A 56 2.095 7.921 6.351 1.00 0.00 O ATOM 887 CG2 THR A 56 1.871 10.080 7.202 1.00 0.00 C ATOM 0 H THR A 56 1.305 8.456 4.442 1.00 0.00 H new ATOM 0 HA THR A 56 3.287 10.624 4.963 1.00 0.00 H new ATOM 0 HB THR A 56 3.783 9.126 6.929 1.00 0.00 H new ATOM 0 HG1 THR A 56 1.935 7.574 7.253 1.00 0.00 H new ATOM 0 HG21 THR A 56 1.776 9.733 8.231 1.00 0.00 H new ATOM 0 HG22 THR A 56 2.276 11.092 7.196 1.00 0.00 H new ATOM 0 HG23 THR A 56 0.890 10.079 6.727 1.00 0.00 H new ATOM 895 N ASP A 57 5.269 9.481 4.181 1.00 0.00 N ATOM 896 CA ASP A 57 6.424 8.890 3.529 1.00 0.00 C ATOM 897 C ASP A 57 6.854 7.637 4.296 1.00 0.00 C ATOM 898 O ASP A 57 7.113 7.699 5.496 1.00 0.00 O ATOM 899 CB ASP A 57 7.605 9.863 3.514 1.00 0.00 C ATOM 900 CG ASP A 57 7.274 11.276 3.032 1.00 0.00 C ATOM 901 OD1 ASP A 57 7.026 11.418 1.815 1.00 0.00 O ATOM 902 OD2 ASP A 57 7.274 12.184 3.892 1.00 0.00 O ATOM 0 H ASP A 57 5.424 10.416 4.557 1.00 0.00 H new ATOM 0 HA ASP A 57 6.144 8.646 2.504 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.017 9.926 4.521 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.387 9.452 2.876 1.00 0.00 H new ATOM 907 N ARG A 58 6.914 6.530 3.570 1.00 0.00 N ATOM 908 CA ARG A 58 7.306 5.265 4.168 1.00 0.00 C ATOM 909 C ARG A 58 6.222 4.773 5.129 1.00 0.00 C ATOM 910 O ARG A 58 6.528 4.187 6.167 1.00 0.00 O ATOM 911 CB ARG A 58 8.628 5.401 4.927 1.00 0.00 C ATOM 912 CG ARG A 58 9.575 6.366 4.211 1.00 0.00 C ATOM 913 CD ARG A 58 10.994 6.259 4.772 1.00 0.00 C ATOM 914 NE ARG A 58 11.528 4.897 4.541 1.00 0.00 N ATOM 915 CZ ARG A 58 12.555 4.368 5.219 1.00 0.00 C ATOM 916 NH1 ARG A 58 13.165 5.082 6.175 1.00 0.00 N ATOM 917 NH2 ARG A 58 12.971 3.125 4.943 1.00 0.00 N ATOM 0 H ARG A 58 6.698 6.483 2.574 1.00 0.00 H new ATOM 0 HA ARG A 58 7.436 4.543 3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 58 8.435 5.758 5.939 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.101 4.423 5.019 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.585 6.146 3.143 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.212 7.388 4.323 1.00 0.00 H new ATOM 0 HD2 ARG A 58 11.639 6.997 4.295 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.990 6.481 5.839 1.00 0.00 H new ATOM 0 HE ARG A 58 11.086 4.326 3.821 1.00 0.00 H new ATOM 0 HH11 ARG A 58 12.847 6.028 6.386 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.947 4.679 6.691 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.506 2.581 4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.753 2.722 5.459 1.00 0.00 H new ATOM 931 N CYS A 59 4.979 5.029 4.749 1.00 0.00 N ATOM 932 CA CYS A 59 3.848 4.619 5.564 1.00 0.00 C ATOM 933 C CYS A 59 3.647 3.113 5.385 1.00 0.00 C ATOM 934 O CYS A 59 3.133 2.441 6.278 1.00 0.00 O ATOM 935 CB CYS A 59 2.584 5.409 5.217 1.00 0.00 C ATOM 936 SG CYS A 59 1.670 4.790 3.757 1.00 0.00 S ATOM 0 H CYS A 59 4.730 5.515 3.888 1.00 0.00 H new ATOM 0 HA CYS A 59 4.055 4.835 6.612 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.916 5.396 6.079 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.859 6.449 5.042 1.00 0.00 H new ATOM 941 N ASN A 60 4.063 2.627 4.223 1.00 0.00 N ATOM 942 CA ASN A 60 3.935 1.213 3.916 1.00 0.00 C ATOM 943 C ASN A 60 5.313 0.551 3.994 1.00 0.00 C ATOM 944 O ASN A 60 5.434 -0.660 3.822 1.00 0.00 O ATOM 945 CB ASN A 60 3.390 1.005 2.501 1.00 0.00 C ATOM 946 CG ASN A 60 4.429 1.398 1.450 1.00 0.00 C ATOM 947 OD1 ASN A 60 5.518 1.856 1.756 1.00 0.00 O ATOM 948 ND2 ASN A 60 4.034 1.196 0.196 1.00 0.00 N ATOM 0 H ASN A 60 4.488 3.187 3.484 1.00 0.00 H new ATOM 0 HA ASN A 60 3.247 0.772 4.637 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.108 -0.039 2.366 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.487 1.599 2.364 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.656 1.428 -0.578 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.109 0.809 0.009 1.00 0.00 H new TER 955 ASN A 60