USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 383 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 23 ASN : amide:sc= 0.843 K(o=1.9,f=2.5) USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 1.03 USER MOD Set 2.1: A 14 TYR OH : rot -143:sc= 1.11 USER MOD Set 2.2: A 29 ASN : amide:sc= 1.36 X(o=2.5,f=2) USER MOD Single : A 1 VAL N :NH3+ -103:sc= -0.273 (180deg=-0.445) USER MOD Single : A 5 TYR OH : rot 60:sc= 1.26 USER MOD Single : A 8 GLN : amide:sc= 0.905 K(o=0.9,f=-1.2) USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.9 K(o=1.9,f=-8.1!) USER MOD Single : A 15 HIS : no HE2:sc= -0.0738 K(o=-0.074,f=-2.7) USER MOD Single : A 21 TYR OH : rot -33:sc= 1.11 USER MOD Single : A 27 THR OG1 : rot -20:sc= 1.3 USER MOD Single : A 28 LYS NZ :NH3+ -145:sc= 0.951 (180deg=-1.35!) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0099) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -19:sc= 1.45 USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 32:sc= 1.29 USER MOD Single : A 49 LYS NZ :NH3+ 171:sc= 1.1 (180deg=1.05) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0405) USER MOD Single : A 64 HIS : no HD1:sc= -0.485 X(o=-0.48,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.763 1.191 5.908 1.00 0.00 N ATOM 2 CA VAL A 1 -13.560 0.545 5.412 1.00 0.00 C ATOM 3 C VAL A 1 -13.543 0.641 3.886 1.00 0.00 C ATOM 4 O VAL A 1 -14.560 0.986 3.281 1.00 0.00 O ATOM 5 CB VAL A 1 -13.482 -0.916 5.894 1.00 0.00 C ATOM 6 CG1 VAL A 1 -13.321 -0.991 7.416 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.710 -1.734 5.468 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.522 2.127 6.291 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.444 1.300 5.130 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.185 0.609 6.659 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.679 1.052 5.807 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.602 -1.349 5.418 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.269 -2.035 7.725 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.405 -0.479 7.711 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.175 -0.512 7.896 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.609 -2.757 5.831 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.610 -1.286 5.890 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.784 -1.740 4.381 1.00 0.00 H new ATOM 17 N ARG A 2 -12.398 0.351 3.266 1.00 0.00 N ATOM 18 CA ARG A 2 -12.223 0.373 1.822 1.00 0.00 C ATOM 19 C ARG A 2 -11.023 -0.498 1.451 1.00 0.00 C ATOM 20 O ARG A 2 -10.456 -1.175 2.305 1.00 0.00 O ATOM 21 CB ARG A 2 -12.058 1.825 1.341 1.00 0.00 C ATOM 22 CG ARG A 2 -10.983 2.600 2.118 1.00 0.00 C ATOM 23 CD ARG A 2 -10.615 3.871 1.342 1.00 0.00 C ATOM 24 NE ARG A 2 -10.155 4.958 2.216 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.945 5.131 2.759 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.012 4.180 2.743 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.697 6.279 3.374 1.00 0.00 N ATOM 0 H ARG A 2 -11.551 0.089 3.770 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.102 -0.036 1.324 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.801 1.823 0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.012 2.344 1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.351 2.860 3.110 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.100 1.977 2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.833 3.637 0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.482 4.209 0.775 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.848 5.673 2.437 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.209 3.280 2.305 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.101 4.352 3.169 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.419 6.998 3.422 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.784 6.443 3.799 1.00 0.00 H new ATOM 38 N ASP A 3 -10.598 -0.460 0.191 1.00 0.00 N ATOM 39 CA ASP A 3 -9.311 -0.967 -0.247 1.00 0.00 C ATOM 40 C ASP A 3 -8.640 0.141 -1.053 1.00 0.00 C ATOM 41 O ASP A 3 -9.321 1.086 -1.456 1.00 0.00 O ATOM 42 CB ASP A 3 -9.478 -2.282 -1.015 1.00 0.00 C ATOM 43 CG ASP A 3 -10.340 -2.215 -2.264 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.231 -1.229 -3.016 1.00 0.00 O ATOM 45 OD2 ASP A 3 -11.010 -3.242 -2.515 1.00 0.00 O ATOM 0 H ASP A 3 -11.155 -0.066 -0.567 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.667 -1.219 0.596 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.489 -2.643 -1.298 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.907 -3.023 -0.340 1.00 0.00 H new ATOM 49 N ALA A 4 -7.311 0.089 -1.193 1.00 0.00 N ATOM 50 CA ALA A 4 -6.530 1.158 -1.810 1.00 0.00 C ATOM 51 C ALA A 4 -5.044 0.808 -1.795 1.00 0.00 C ATOM 52 O ALA A 4 -4.635 -0.166 -1.167 1.00 0.00 O ATOM 53 CB ALA A 4 -6.727 2.482 -1.058 1.00 0.00 C ATOM 0 H ALA A 4 -6.747 -0.701 -0.879 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.876 1.268 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.136 3.263 -1.536 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.781 2.760 -1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.405 2.364 -0.023 1.00 0.00 H new ATOM 59 N TYR A 5 -4.232 1.658 -2.428 1.00 0.00 N ATOM 60 CA TYR A 5 -2.787 1.637 -2.284 1.00 0.00 C ATOM 61 C TYR A 5 -2.458 2.130 -0.882 1.00 0.00 C ATOM 62 O TYR A 5 -2.773 3.281 -0.579 1.00 0.00 O ATOM 63 CB TYR A 5 -2.154 2.595 -3.299 1.00 0.00 C ATOM 64 CG TYR A 5 -2.480 2.303 -4.743 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.974 1.141 -5.344 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.303 3.176 -5.480 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.337 0.820 -6.660 1.00 0.00 C ATOM 68 CE2 TYR A 5 -3.696 2.831 -6.782 1.00 0.00 C ATOM 69 CZ TYR A 5 -3.255 1.628 -7.353 1.00 0.00 C ATOM 70 OH TYR A 5 -3.795 1.215 -8.532 1.00 0.00 O ATOM 0 H TYR A 5 -4.569 2.385 -3.059 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.405 0.630 -2.451 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.477 3.610 -3.068 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.071 2.569 -3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.306 0.495 -4.794 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.631 4.108 -5.044 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.911 -0.048 -7.141 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.338 3.492 -7.345 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.286 0.379 -8.392 1.00 0.00 H new ATOM 79 N ILE A 6 -1.840 1.317 -0.022 1.00 0.00 N ATOM 80 CA ILE A 6 -1.453 1.833 1.280 1.00 0.00 C ATOM 81 C ILE A 6 -0.368 2.897 1.121 1.00 0.00 C ATOM 82 O ILE A 6 0.433 2.841 0.185 1.00 0.00 O ATOM 83 CB ILE A 6 -1.029 0.692 2.210 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.992 1.198 3.658 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.313 0.056 1.801 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.974 0.031 4.638 1.00 0.00 C ATOM 0 H ILE A 6 -1.607 0.340 -0.197 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.312 2.314 1.748 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.771 -0.102 2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.109 1.819 3.809 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.861 1.827 3.851 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.562 -0.746 2.496 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.231 -0.350 0.793 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.097 0.813 1.825 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.948 0.413 5.658 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.870 -0.574 4.500 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.091 -0.582 4.457 1.00 0.00 H new ATOM 97 N ALA A 7 -0.333 3.860 2.043 1.00 0.00 N ATOM 98 CA ALA A 7 0.716 4.861 2.098 1.00 0.00 C ATOM 99 C ALA A 7 1.049 5.188 3.549 1.00 0.00 C ATOM 100 O ALA A 7 0.227 4.976 4.440 1.00 0.00 O ATOM 101 CB ALA A 7 0.272 6.115 1.348 1.00 0.00 C ATOM 0 H ALA A 7 -1.038 3.962 2.773 1.00 0.00 H new ATOM 0 HA ALA A 7 1.614 4.470 1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.063 6.864 1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.068 5.863 0.307 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.632 6.514 1.809 1.00 0.00 H new ATOM 107 N GLN A 8 2.253 5.720 3.757 1.00 0.00 N ATOM 108 CA GLN A 8 2.762 6.254 5.007 1.00 0.00 C ATOM 109 C GLN A 8 3.190 7.707 4.775 1.00 0.00 C ATOM 110 O GLN A 8 3.181 8.187 3.637 1.00 0.00 O ATOM 111 CB GLN A 8 3.939 5.397 5.504 1.00 0.00 C ATOM 112 CG GLN A 8 4.963 5.117 4.391 1.00 0.00 C ATOM 113 CD GLN A 8 6.312 4.622 4.897 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.571 4.572 6.095 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.202 4.260 3.978 1.00 0.00 N ATOM 0 H GLN A 8 2.938 5.791 3.005 1.00 0.00 H new ATOM 0 HA GLN A 8 1.989 6.228 5.775 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.434 5.906 6.331 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.560 4.452 5.893 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.548 4.375 3.709 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.116 6.029 3.815 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.962 4.311 2.988 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.125 3.931 4.263 1.00 0.00 H new ATOM 122 N ASN A 9 3.565 8.384 5.865 1.00 0.00 N ATOM 123 CA ASN A 9 4.074 9.752 5.887 1.00 0.00 C ATOM 124 C ASN A 9 5.138 9.965 4.797 1.00 0.00 C ATOM 125 O ASN A 9 6.236 9.439 4.944 1.00 0.00 O ATOM 126 CB ASN A 9 4.691 10.033 7.263 1.00 0.00 C ATOM 127 CG ASN A 9 5.259 11.449 7.340 1.00 0.00 C ATOM 128 OD1 ASN A 9 4.784 12.355 6.664 1.00 0.00 O ATOM 129 ND2 ASN A 9 6.275 11.660 8.171 1.00 0.00 N ATOM 0 H ASN A 9 3.518 7.971 6.797 1.00 0.00 H new ATOM 0 HA ASN A 9 3.247 10.435 5.695 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.935 9.900 8.037 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.482 9.310 7.463 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.678 12.593 8.257 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.652 10.889 8.722 1.00 0.00 H new ATOM 135 N TYR A 10 4.884 10.710 3.716 1.00 0.00 N ATOM 136 CA TYR A 10 3.628 11.305 3.284 1.00 0.00 C ATOM 137 C TYR A 10 3.356 10.837 1.862 1.00 0.00 C ATOM 138 O TYR A 10 4.099 11.197 0.957 1.00 0.00 O ATOM 139 CB TYR A 10 3.732 12.834 3.321 1.00 0.00 C ATOM 140 CG TYR A 10 2.390 13.517 3.480 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.806 13.612 4.757 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.673 13.950 2.349 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.507 14.127 4.902 1.00 0.00 C ATOM 144 CE2 TYR A 10 0.373 14.462 2.495 1.00 0.00 C ATOM 145 CZ TYR A 10 -0.211 14.548 3.770 1.00 0.00 C ATOM 146 OH TYR A 10 -1.479 15.030 3.899 1.00 0.00 O ATOM 0 H TYR A 10 5.633 10.930 3.060 1.00 0.00 H new ATOM 0 HA TYR A 10 2.817 11.002 3.946 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.382 13.128 4.145 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.204 13.182 2.402 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.358 13.288 5.627 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.122 13.889 1.369 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.061 14.199 5.883 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.178 14.790 1.626 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.827 15.276 3.016 1.00 0.00 H new ATOM 155 N ASN A 11 2.314 10.032 1.663 1.00 0.00 N ATOM 156 CA ASN A 11 1.956 9.451 0.374 1.00 0.00 C ATOM 157 C ASN A 11 3.016 8.463 -0.114 1.00 0.00 C ATOM 158 O ASN A 11 3.056 8.139 -1.300 1.00 0.00 O ATOM 159 CB ASN A 11 1.736 10.535 -0.698 1.00 0.00 C ATOM 160 CG ASN A 11 0.677 10.107 -1.714 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.390 9.622 -1.356 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.943 10.274 -3.003 1.00 0.00 N ATOM 0 H ASN A 11 1.680 9.760 2.414 1.00 0.00 H new ATOM 0 HA ASN A 11 1.020 8.915 0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.429 11.465 -0.220 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.676 10.736 -1.212 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.257 9.998 -3.705 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.834 10.679 -3.292 1.00 0.00 H new ATOM 168 N CYS A 12 3.916 8.006 0.756 1.00 0.00 N ATOM 169 CA CYS A 12 5.055 7.208 0.325 1.00 0.00 C ATOM 170 C CYS A 12 4.691 5.744 0.535 1.00 0.00 C ATOM 171 O CYS A 12 4.020 5.417 1.510 1.00 0.00 O ATOM 172 CB CYS A 12 6.306 7.616 1.104 1.00 0.00 C ATOM 173 SG CYS A 12 6.799 9.361 0.980 1.00 0.00 S ATOM 0 H CYS A 12 3.876 8.176 1.761 1.00 0.00 H new ATOM 0 HA CYS A 12 5.282 7.371 -0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.146 7.380 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.138 7.000 0.762 1.00 0.00 H new ATOM 177 N VAL A 13 5.095 4.860 -0.377 1.00 0.00 N ATOM 178 CA VAL A 13 4.893 3.429 -0.208 1.00 0.00 C ATOM 179 C VAL A 13 5.912 2.937 0.829 1.00 0.00 C ATOM 180 O VAL A 13 6.785 3.692 1.261 1.00 0.00 O ATOM 181 CB VAL A 13 5.029 2.710 -1.570 1.00 0.00 C ATOM 182 CG1 VAL A 13 4.370 1.322 -1.570 1.00 0.00 C ATOM 183 CG2 VAL A 13 4.370 3.501 -2.712 1.00 0.00 C ATOM 0 H VAL A 13 5.567 5.116 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 13 3.889 3.206 0.154 1.00 0.00 H new ATOM 0 HB VAL A 13 6.104 2.623 -1.727 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.494 0.860 -2.550 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.840 0.696 -0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.308 1.424 -1.349 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.491 2.957 -3.649 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.308 3.628 -2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.843 4.479 -2.797 1.00 0.00 H new ATOM 193 N TYR A 14 5.807 1.672 1.227 1.00 0.00 N ATOM 194 CA TYR A 14 6.816 0.984 2.019 1.00 0.00 C ATOM 195 C TYR A 14 7.718 0.178 1.085 1.00 0.00 C ATOM 196 O TYR A 14 7.341 -0.124 -0.048 1.00 0.00 O ATOM 197 CB TYR A 14 6.124 0.066 3.028 1.00 0.00 C ATOM 198 CG TYR A 14 5.239 0.789 4.024 1.00 0.00 C ATOM 199 CD1 TYR A 14 5.800 1.315 5.202 1.00 0.00 C ATOM 200 CD2 TYR A 14 3.842 0.803 3.851 1.00 0.00 C ATOM 201 CE1 TYR A 14 4.963 1.759 6.239 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.009 1.253 4.890 1.00 0.00 C ATOM 203 CZ TYR A 14 3.568 1.688 6.104 1.00 0.00 C ATOM 204 OH TYR A 14 2.781 1.994 7.174 1.00 0.00 O ATOM 0 H TYR A 14 5.002 1.087 1.002 1.00 0.00 H new ATOM 0 HA TYR A 14 7.427 1.704 2.564 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.521 -0.662 2.485 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.884 -0.493 3.574 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.873 1.377 5.309 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.410 0.468 2.920 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.395 2.157 7.145 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.938 1.265 4.755 1.00 0.00 H new ATOM 0 HH TYR A 14 2.002 1.400 7.188 1.00 0.00 H new ATOM 213 N HIS A 15 8.908 -0.199 1.562 1.00 0.00 N ATOM 214 CA HIS A 15 9.823 -1.038 0.804 1.00 0.00 C ATOM 215 C HIS A 15 9.250 -2.456 0.702 1.00 0.00 C ATOM 216 O HIS A 15 9.605 -3.329 1.496 1.00 0.00 O ATOM 217 CB HIS A 15 11.215 -1.015 1.455 1.00 0.00 C ATOM 218 CG HIS A 15 12.229 -1.864 0.727 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.218 -3.238 0.653 1.00 0.00 N ATOM 220 CD2 HIS A 15 13.292 -1.419 -0.014 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.251 -3.614 -0.119 1.00 0.00 C ATOM 222 NE2 HIS A 15 13.935 -2.541 -0.548 1.00 0.00 N ATOM 0 H HIS A 15 9.257 0.071 2.482 1.00 0.00 H new ATOM 0 HA HIS A 15 9.935 -0.653 -0.210 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.573 0.014 1.494 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.133 -1.363 2.485 1.00 0.00 H new ATOM 0 HD1 HIS A 15 11.546 -3.859 1.103 1.00 0.00 H new ATOM 0 HD2 HIS A 15 13.581 -0.389 -0.160 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.497 -4.637 -0.361 1.00 0.00 H new ATOM 229 N CYS A 16 8.371 -2.684 -0.277 1.00 0.00 N ATOM 230 CA CYS A 16 7.831 -4.002 -0.587 1.00 0.00 C ATOM 231 C CYS A 16 8.935 -4.988 -0.959 1.00 0.00 C ATOM 232 O CYS A 16 9.332 -5.090 -2.121 1.00 0.00 O ATOM 233 CB CYS A 16 6.811 -3.941 -1.716 1.00 0.00 C ATOM 234 SG CYS A 16 6.241 -5.590 -2.204 1.00 0.00 S ATOM 0 H CYS A 16 8.012 -1.946 -0.882 1.00 0.00 H new ATOM 0 HA CYS A 16 7.334 -4.351 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.957 -3.341 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.253 -3.440 -2.577 1.00 0.00 H new ATOM 238 N ALA A 17 9.410 -5.747 0.027 1.00 0.00 N ATOM 239 CA ALA A 17 10.287 -6.872 -0.226 1.00 0.00 C ATOM 240 C ALA A 17 9.569 -7.897 -1.108 1.00 0.00 C ATOM 241 O ALA A 17 10.087 -8.270 -2.160 1.00 0.00 O ATOM 242 CB ALA A 17 10.742 -7.489 1.100 1.00 0.00 C ATOM 0 H ALA A 17 9.196 -5.596 1.013 1.00 0.00 H new ATOM 0 HA ALA A 17 11.177 -6.534 -0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.401 -8.334 0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.278 -6.741 1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.872 -7.832 1.660 1.00 0.00 H new ATOM 248 N ARG A 18 8.387 -8.353 -0.677 1.00 0.00 N ATOM 249 CA ARG A 18 7.607 -9.435 -1.280 1.00 0.00 C ATOM 250 C ARG A 18 6.111 -9.145 -1.106 1.00 0.00 C ATOM 251 O ARG A 18 5.723 -8.274 -0.326 1.00 0.00 O ATOM 252 CB ARG A 18 7.921 -10.792 -0.609 1.00 0.00 C ATOM 253 CG ARG A 18 9.314 -11.410 -0.817 1.00 0.00 C ATOM 254 CD ARG A 18 9.582 -11.866 -2.260 1.00 0.00 C ATOM 255 NE ARG A 18 9.949 -10.711 -3.081 1.00 0.00 N ATOM 256 CZ ARG A 18 9.683 -10.484 -4.371 1.00 0.00 C ATOM 257 NH1 ARG A 18 9.291 -11.482 -5.168 1.00 0.00 N ATOM 258 NH2 ARG A 18 9.806 -9.237 -4.833 1.00 0.00 N ATOM 0 H ARG A 18 7.928 -7.956 0.143 1.00 0.00 H new ATOM 0 HA ARG A 18 7.871 -9.491 -2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.768 -10.674 0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.183 -11.513 -0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.071 -10.680 -0.530 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.425 -12.264 -0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.383 -12.605 -2.275 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.695 -12.349 -2.670 1.00 0.00 H new ATOM 0 HE ARG A 18 10.479 -9.981 -2.605 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.193 -12.426 -4.793 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.090 -11.300 -6.151 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.096 -8.487 -4.206 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.610 -9.035 -5.813 1.00 0.00 H new ATOM 269 N ASP A 19 5.278 -9.919 -1.807 1.00 0.00 N ATOM 270 CA ASP A 19 3.828 -9.849 -1.716 1.00 0.00 C ATOM 271 C ASP A 19 3.345 -10.160 -0.301 1.00 0.00 C ATOM 272 O ASP A 19 2.800 -9.286 0.368 1.00 0.00 O ATOM 273 CB ASP A 19 3.217 -10.778 -2.764 1.00 0.00 C ATOM 274 CG ASP A 19 1.710 -10.617 -2.772 1.00 0.00 C ATOM 275 OD1 ASP A 19 1.062 -11.332 -1.983 1.00 0.00 O ATOM 276 OD2 ASP A 19 1.245 -9.748 -3.541 1.00 0.00 O ATOM 0 H ASP A 19 5.606 -10.625 -2.466 1.00 0.00 H new ATOM 0 HA ASP A 19 3.496 -8.832 -1.927 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.622 -10.547 -3.749 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.481 -11.813 -2.545 1.00 0.00 H new ATOM 280 N ALA A 20 3.612 -11.377 0.180 1.00 0.00 N ATOM 281 CA ALA A 20 3.275 -11.801 1.536 1.00 0.00 C ATOM 282 C ALA A 20 3.800 -10.801 2.569 1.00 0.00 C ATOM 283 O ALA A 20 3.069 -10.394 3.459 1.00 0.00 O ATOM 284 CB ALA A 20 3.837 -13.202 1.792 1.00 0.00 C ATOM 0 H ALA A 20 4.074 -12.102 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 20 2.190 -11.834 1.636 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.584 -13.516 2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.407 -13.903 1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.921 -13.186 1.677 1.00 0.00 H new ATOM 290 N TYR A 21 5.055 -10.361 2.436 1.00 0.00 N ATOM 291 CA TYR A 21 5.613 -9.291 3.262 1.00 0.00 C ATOM 292 C TYR A 21 4.671 -8.082 3.306 1.00 0.00 C ATOM 293 O TYR A 21 4.368 -7.557 4.376 1.00 0.00 O ATOM 294 CB TYR A 21 6.990 -8.914 2.712 1.00 0.00 C ATOM 295 CG TYR A 21 7.549 -7.602 3.216 1.00 0.00 C ATOM 296 CD1 TYR A 21 7.210 -6.404 2.561 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.428 -7.577 4.313 1.00 0.00 C ATOM 298 CE1 TYR A 21 7.764 -5.192 2.991 1.00 0.00 C ATOM 299 CE2 TYR A 21 9.050 -6.371 4.681 1.00 0.00 C ATOM 300 CZ TYR A 21 8.753 -5.187 3.986 1.00 0.00 C ATOM 301 OH TYR A 21 9.526 -4.079 4.150 1.00 0.00 O ATOM 0 H TYR A 21 5.711 -10.738 1.752 1.00 0.00 H new ATOM 0 HA TYR A 21 5.723 -9.639 4.289 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.693 -9.709 2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.930 -8.871 1.625 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.523 -6.419 1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.625 -8.481 4.871 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.430 -4.261 2.557 1.00 0.00 H new ATOM 0 HE2 TYR A 21 9.756 -6.355 5.498 1.00 0.00 H new ATOM 0 HH TYR A 21 9.666 -3.646 3.282 1.00 0.00 H new ATOM 310 N CYS A 22 4.218 -7.613 2.143 1.00 0.00 N ATOM 311 CA CYS A 22 3.327 -6.458 2.116 1.00 0.00 C ATOM 312 C CYS A 22 1.944 -6.800 2.678 1.00 0.00 C ATOM 313 O CYS A 22 1.346 -5.977 3.356 1.00 0.00 O ATOM 314 CB CYS A 22 3.263 -5.801 0.734 1.00 0.00 C ATOM 315 SG CYS A 22 3.564 -4.015 0.811 1.00 0.00 S ATOM 0 H CYS A 22 4.447 -8.005 1.230 1.00 0.00 H new ATOM 0 HA CYS A 22 3.756 -5.706 2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.001 -6.264 0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.284 -5.984 0.291 1.00 0.00 H new ATOM 319 N ASN A 23 1.436 -8.011 2.442 1.00 0.00 N ATOM 320 CA ASN A 23 0.203 -8.523 3.052 1.00 0.00 C ATOM 321 C ASN A 23 0.296 -8.470 4.588 1.00 0.00 C ATOM 322 O ASN A 23 -0.593 -7.955 5.266 1.00 0.00 O ATOM 323 CB ASN A 23 -0.104 -9.932 2.498 1.00 0.00 C ATOM 324 CG ASN A 23 -0.298 -11.008 3.565 1.00 0.00 C ATOM 325 OD1 ASN A 23 0.624 -11.734 3.916 1.00 0.00 O ATOM 326 ND2 ASN A 23 -1.510 -11.145 4.084 1.00 0.00 N ATOM 0 H ASN A 23 1.877 -8.678 1.809 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.641 -7.887 2.783 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.005 -9.879 1.887 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.711 -10.234 1.840 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.686 -11.863 4.787 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.267 -10.532 3.781 1.00 0.00 H new ATOM 332 N GLU A 24 1.402 -8.967 5.138 1.00 0.00 N ATOM 333 CA GLU A 24 1.728 -8.910 6.547 1.00 0.00 C ATOM 334 C GLU A 24 1.694 -7.453 7.012 1.00 0.00 C ATOM 335 O GLU A 24 1.001 -7.133 7.974 1.00 0.00 O ATOM 336 CB GLU A 24 3.091 -9.595 6.740 1.00 0.00 C ATOM 337 CG GLU A 24 3.671 -9.389 8.138 1.00 0.00 C ATOM 338 CD GLU A 24 4.977 -10.147 8.348 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.557 -10.611 7.346 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.410 -10.173 9.523 1.00 0.00 O ATOM 0 H GLU A 24 2.119 -9.437 4.586 1.00 0.00 H new ATOM 0 HA GLU A 24 1.003 -9.440 7.164 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.984 -10.663 6.551 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.793 -9.209 6.001 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.842 -8.325 8.303 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.943 -9.714 8.881 1.00 0.00 H new ATOM 345 N LEU A 25 2.391 -6.553 6.317 1.00 0.00 N ATOM 346 CA LEU A 25 2.332 -5.120 6.594 1.00 0.00 C ATOM 347 C LEU A 25 0.881 -4.626 6.645 1.00 0.00 C ATOM 348 O LEU A 25 0.521 -3.896 7.567 1.00 0.00 O ATOM 349 CB LEU A 25 3.175 -4.338 5.572 1.00 0.00 C ATOM 350 CG LEU A 25 3.325 -2.858 5.947 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.660 -2.321 5.424 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.208 -2.002 5.336 1.00 0.00 C ATOM 0 H LEU A 25 3.012 -6.799 5.546 1.00 0.00 H new ATOM 0 HA LEU A 25 2.762 -4.939 7.579 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.163 -4.793 5.496 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.712 -4.416 4.588 1.00 0.00 H new ATOM 0 HG LEU A 25 3.274 -2.796 7.034 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.760 -1.270 5.694 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.479 -2.889 5.866 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.693 -2.422 4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.349 -0.960 5.624 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.239 -2.085 4.250 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.242 -2.351 5.699 1.00 0.00 H new ATOM 363 N CYS A 26 0.044 -5.003 5.677 1.00 0.00 N ATOM 364 CA CYS A 26 -1.354 -4.589 5.626 1.00 0.00 C ATOM 365 C CYS A 26 -2.038 -4.988 6.933 1.00 0.00 C ATOM 366 O CYS A 26 -2.649 -4.148 7.592 1.00 0.00 O ATOM 367 CB CYS A 26 -2.084 -5.189 4.415 1.00 0.00 C ATOM 368 SG CYS A 26 -1.510 -4.720 2.767 1.00 0.00 S ATOM 0 H CYS A 26 0.321 -5.607 4.903 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.395 -3.506 5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.026 -6.275 4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.137 -4.920 4.492 1.00 0.00 H new ATOM 372 N THR A 27 -1.902 -6.253 7.347 1.00 0.00 N ATOM 373 CA THR A 27 -2.498 -6.698 8.605 1.00 0.00 C ATOM 374 C THR A 27 -1.971 -5.892 9.799 1.00 0.00 C ATOM 375 O THR A 27 -2.741 -5.425 10.637 1.00 0.00 O ATOM 376 CB THR A 27 -2.371 -8.217 8.792 1.00 0.00 C ATOM 377 OG1 THR A 27 -1.031 -8.651 8.866 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.085 -8.959 7.662 1.00 0.00 C ATOM 0 H THR A 27 -1.392 -6.974 6.836 1.00 0.00 H new ATOM 0 HA THR A 27 -3.568 -6.494 8.555 1.00 0.00 H new ATOM 0 HB THR A 27 -2.844 -8.448 9.747 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.444 -7.969 8.477 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.984 -10.034 7.812 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.141 -8.690 7.661 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.639 -8.682 6.707 1.00 0.00 H new ATOM 386 N LYS A 28 -0.659 -5.662 9.844 1.00 0.00 N ATOM 387 CA LYS A 28 0.018 -4.836 10.819 1.00 0.00 C ATOM 388 C LYS A 28 -0.498 -3.390 10.801 1.00 0.00 C ATOM 389 O LYS A 28 -0.505 -2.733 11.838 1.00 0.00 O ATOM 390 CB LYS A 28 1.512 -4.946 10.497 1.00 0.00 C ATOM 391 CG LYS A 28 2.116 -6.195 11.148 1.00 0.00 C ATOM 392 CD LYS A 28 3.589 -6.341 10.751 1.00 0.00 C ATOM 393 CE LYS A 28 4.125 -7.697 11.227 1.00 0.00 C ATOM 394 NZ LYS A 28 5.488 -7.963 10.728 1.00 0.00 N ATOM 0 H LYS A 28 -0.017 -6.070 9.165 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.176 -5.175 11.837 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.654 -4.988 9.417 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.032 -4.057 10.853 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.029 -6.126 12.232 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.559 -7.080 10.839 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.693 -6.258 9.669 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.175 -5.534 11.190 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.127 -7.723 12.317 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.456 -8.489 10.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.594 -8.979 10.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.649 -7.424 9.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.183 -7.674 11.446 1.00 0.00 H new ATOM 404 N ASN A 29 -0.962 -2.903 9.646 1.00 0.00 N ATOM 405 CA ASN A 29 -1.583 -1.588 9.497 1.00 0.00 C ATOM 406 C ASN A 29 -3.105 -1.680 9.690 1.00 0.00 C ATOM 407 O ASN A 29 -3.827 -0.746 9.349 1.00 0.00 O ATOM 408 CB ASN A 29 -1.220 -0.974 8.131 1.00 0.00 C ATOM 409 CG ASN A 29 0.213 -0.441 8.076 1.00 0.00 C ATOM 410 OD1 ASN A 29 0.441 0.744 7.843 1.00 0.00 O ATOM 411 ND2 ASN A 29 1.205 -1.303 8.259 1.00 0.00 N ATOM 0 H ASN A 29 -0.914 -3.425 8.771 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.195 -0.928 10.273 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.352 -1.727 7.354 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.912 -0.162 7.908 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.173 -0.985 8.207 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.000 -2.283 8.452 1.00 0.00 H new ATOM 417 N GLY A 30 -3.606 -2.783 10.259 1.00 0.00 N ATOM 418 CA GLY A 30 -5.005 -2.936 10.614 1.00 0.00 C ATOM 419 C GLY A 30 -5.909 -3.090 9.393 1.00 0.00 C ATOM 420 O GLY A 30 -7.049 -2.634 9.427 1.00 0.00 O ATOM 0 H GLY A 30 -3.037 -3.599 10.485 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.119 -3.808 11.258 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.326 -2.069 11.192 1.00 0.00 H new ATOM 424 N ALA A 31 -5.421 -3.746 8.336 1.00 0.00 N ATOM 425 CA ALA A 31 -6.222 -4.147 7.186 1.00 0.00 C ATOM 426 C ALA A 31 -6.414 -5.666 7.199 1.00 0.00 C ATOM 427 O ALA A 31 -5.910 -6.348 8.089 1.00 0.00 O ATOM 428 CB ALA A 31 -5.532 -3.669 5.910 1.00 0.00 C ATOM 0 H ALA A 31 -4.440 -4.016 8.259 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.211 -3.691 7.229 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.124 -3.964 5.044 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.438 -2.583 5.932 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.541 -4.118 5.842 1.00 0.00 H new ATOM 434 N LYS A 32 -7.140 -6.220 6.224 1.00 0.00 N ATOM 435 CA LYS A 32 -7.435 -7.648 6.200 1.00 0.00 C ATOM 436 C LYS A 32 -6.291 -8.423 5.548 1.00 0.00 C ATOM 437 O LYS A 32 -5.954 -9.515 5.998 1.00 0.00 O ATOM 438 CB LYS A 32 -8.767 -7.871 5.482 1.00 0.00 C ATOM 439 CG LYS A 32 -9.274 -9.310 5.581 1.00 0.00 C ATOM 440 CD LYS A 32 -10.644 -9.372 4.888 1.00 0.00 C ATOM 441 CE LYS A 32 -11.425 -10.649 5.223 1.00 0.00 C ATOM 442 NZ LYS A 32 -10.691 -11.876 4.856 1.00 0.00 N ATOM 0 H LYS A 32 -7.533 -5.697 5.441 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.528 -8.026 7.218 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.516 -7.200 5.903 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.654 -7.604 4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.573 -9.996 5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.359 -9.615 6.624 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.234 -8.504 5.182 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.503 -9.311 3.809 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.644 -10.667 6.291 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.382 -10.633 4.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.289 -12.707 5.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.444 -11.844 3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.822 -11.943 5.423 1.00 0.00 H new ATOM 452 N SER A 33 -5.722 -7.879 4.471 1.00 0.00 N ATOM 453 CA SER A 33 -4.561 -8.416 3.764 1.00 0.00 C ATOM 454 C SER A 33 -4.181 -7.400 2.687 1.00 0.00 C ATOM 455 O SER A 33 -4.634 -6.259 2.746 1.00 0.00 O ATOM 456 CB SER A 33 -4.871 -9.796 3.150 1.00 0.00 C ATOM 457 OG SER A 33 -3.701 -10.359 2.583 1.00 0.00 O ATOM 0 H SER A 33 -6.072 -7.018 4.052 1.00 0.00 H new ATOM 0 HA SER A 33 -3.730 -8.569 4.453 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.267 -10.461 3.917 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.641 -9.696 2.385 1.00 0.00 H new ATOM 0 HG SER A 33 -3.913 -11.235 2.199 1.00 0.00 H new ATOM 462 N GLY A 34 -3.406 -7.815 1.684 1.00 0.00 N ATOM 463 CA GLY A 34 -3.145 -7.039 0.486 1.00 0.00 C ATOM 464 C GLY A 34 -2.311 -7.853 -0.487 1.00 0.00 C ATOM 465 O GLY A 34 -2.133 -9.052 -0.279 1.00 0.00 O ATOM 0 H GLY A 34 -2.936 -8.720 1.689 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.086 -6.749 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.622 -6.119 0.745 1.00 0.00 H new ATOM 469 N SER A 35 -1.786 -7.193 -1.519 1.00 0.00 N ATOM 470 CA SER A 35 -0.864 -7.792 -2.468 1.00 0.00 C ATOM 471 C SER A 35 0.003 -6.696 -3.086 1.00 0.00 C ATOM 472 O SER A 35 -0.397 -5.530 -3.091 1.00 0.00 O ATOM 473 CB SER A 35 -1.642 -8.587 -3.523 1.00 0.00 C ATOM 474 OG SER A 35 -2.781 -7.866 -3.966 1.00 0.00 O ATOM 0 H SER A 35 -1.995 -6.215 -1.717 1.00 0.00 H new ATOM 0 HA SER A 35 -0.202 -8.495 -1.962 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.993 -8.805 -4.371 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.953 -9.545 -3.105 1.00 0.00 H new ATOM 0 HG SER A 35 -3.260 -8.393 -4.640 1.00 0.00 H new ATOM 479 N CYS A 36 1.187 -7.064 -3.583 1.00 0.00 N ATOM 480 CA CYS A 36 2.218 -6.144 -4.050 1.00 0.00 C ATOM 481 C CYS A 36 2.516 -6.334 -5.537 1.00 0.00 C ATOM 482 O CYS A 36 3.435 -7.077 -5.885 1.00 0.00 O ATOM 483 CB CYS A 36 3.491 -6.329 -3.228 1.00 0.00 C ATOM 484 SG CYS A 36 4.843 -5.229 -3.697 1.00 0.00 S ATOM 0 H CYS A 36 1.459 -8.043 -3.673 1.00 0.00 H new ATOM 0 HA CYS A 36 1.845 -5.128 -3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.257 -6.169 -2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.827 -7.361 -3.327 1.00 0.00 H new ATOM 488 N PRO A 37 1.774 -5.681 -6.444 1.00 0.00 N ATOM 489 CA PRO A 37 2.158 -5.646 -7.843 1.00 0.00 C ATOM 490 C PRO A 37 3.552 -5.021 -7.989 1.00 0.00 C ATOM 491 O PRO A 37 3.834 -3.995 -7.372 1.00 0.00 O ATOM 492 CB PRO A 37 1.076 -4.828 -8.558 1.00 0.00 C ATOM 493 CG PRO A 37 0.438 -3.999 -7.445 1.00 0.00 C ATOM 494 CD PRO A 37 0.573 -4.891 -6.213 1.00 0.00 C ATOM 0 HA PRO A 37 2.225 -6.642 -8.281 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.504 -4.192 -9.333 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.344 -5.474 -9.044 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.951 -3.047 -7.309 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.605 -3.771 -7.663 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.662 -4.296 -5.304 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.302 -5.530 -6.092 1.00 0.00 H new ATOM 499 N TYR A 38 4.412 -5.664 -8.790 1.00 0.00 N ATOM 500 CA TYR A 38 5.727 -5.176 -9.207 1.00 0.00 C ATOM 501 C TYR A 38 5.678 -4.702 -10.662 1.00 0.00 C ATOM 502 O TYR A 38 6.303 -3.708 -11.026 1.00 0.00 O ATOM 503 CB TYR A 38 6.773 -6.297 -9.065 1.00 0.00 C ATOM 504 CG TYR A 38 7.646 -6.271 -7.822 1.00 0.00 C ATOM 505 CD1 TYR A 38 7.182 -5.735 -6.604 1.00 0.00 C ATOM 506 CD2 TYR A 38 8.957 -6.778 -7.902 1.00 0.00 C ATOM 507 CE1 TYR A 38 8.043 -5.672 -5.493 1.00 0.00 C ATOM 508 CE2 TYR A 38 9.793 -6.762 -6.773 1.00 0.00 C ATOM 509 CZ TYR A 38 9.332 -6.221 -5.564 1.00 0.00 C ATOM 510 OH TYR A 38 10.057 -6.436 -4.429 1.00 0.00 O ATOM 0 H TYR A 38 4.197 -6.581 -9.181 1.00 0.00 H new ATOM 0 HA TYR A 38 6.007 -4.338 -8.568 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.251 -7.253 -9.092 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.425 -6.265 -9.938 1.00 0.00 H new ATOM 0 HD1 TYR A 38 6.168 -5.373 -6.524 1.00 0.00 H new ATOM 0 HD2 TYR A 38 9.322 -7.181 -8.835 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.710 -5.199 -4.581 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.792 -7.167 -6.836 1.00 0.00 H new ATOM 0 HH TYR A 38 9.690 -5.895 -3.699 1.00 0.00 H new ATOM 519 N LEU A 39 4.958 -5.440 -11.511 1.00 0.00 N ATOM 520 CA LEU A 39 4.757 -5.112 -12.915 1.00 0.00 C ATOM 521 C LEU A 39 3.254 -4.999 -13.172 1.00 0.00 C ATOM 522 O LEU A 39 2.755 -5.535 -14.158 1.00 0.00 O ATOM 523 CB LEU A 39 5.398 -6.200 -13.795 1.00 0.00 C ATOM 524 CG LEU A 39 6.903 -6.412 -13.556 1.00 0.00 C ATOM 525 CD1 LEU A 39 7.377 -7.610 -14.386 1.00 0.00 C ATOM 526 CD2 LEU A 39 7.726 -5.178 -13.944 1.00 0.00 C ATOM 0 H LEU A 39 4.490 -6.301 -11.229 1.00 0.00 H new ATOM 0 HA LEU A 39 5.231 -4.162 -13.164 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.879 -7.143 -13.620 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.243 -5.940 -14.842 1.00 0.00 H new ATOM 0 HG LEU A 39 7.051 -6.592 -12.491 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.443 -7.767 -14.222 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.828 -8.502 -14.084 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.197 -7.414 -15.443 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.782 -5.372 -13.759 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.577 -4.959 -15.001 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.404 -4.324 -13.348 1.00 0.00 H new ATOM 537 N GLY A 40 2.529 -4.324 -12.273 1.00 0.00 N ATOM 538 CA GLY A 40 1.083 -4.188 -12.368 1.00 0.00 C ATOM 539 C GLY A 40 0.664 -2.751 -12.081 1.00 0.00 C ATOM 540 O GLY A 40 1.049 -1.831 -12.803 1.00 0.00 O ATOM 0 H GLY A 40 2.935 -3.859 -11.461 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.749 -4.479 -13.364 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.601 -4.862 -11.660 1.00 0.00 H new ATOM 544 N GLU A 41 -0.139 -2.558 -11.034 1.00 0.00 N ATOM 545 CA GLU A 41 -0.662 -1.253 -10.683 1.00 0.00 C ATOM 546 C GLU A 41 0.480 -0.289 -10.385 1.00 0.00 C ATOM 547 O GLU A 41 1.313 -0.563 -9.523 1.00 0.00 O ATOM 548 CB GLU A 41 -1.552 -1.360 -9.455 1.00 0.00 C ATOM 549 CG GLU A 41 -2.724 -2.323 -9.643 1.00 0.00 C ATOM 550 CD GLU A 41 -3.560 -2.343 -8.375 1.00 0.00 C ATOM 551 OE1 GLU A 41 -4.267 -1.333 -8.170 1.00 0.00 O ATOM 552 OE2 GLU A 41 -3.423 -3.323 -7.615 1.00 0.00 O ATOM 0 H GLU A 41 -0.440 -3.307 -10.410 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.243 -0.878 -11.526 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.952 -1.690 -8.607 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.939 -0.371 -9.207 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.334 -2.011 -10.491 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.356 -3.324 -9.866 1.00 0.00 H new ATOM 557 N HIS A 42 0.520 0.827 -11.119 1.00 0.00 N ATOM 558 CA HIS A 42 1.598 1.806 -11.035 1.00 0.00 C ATOM 559 C HIS A 42 2.967 1.117 -11.179 1.00 0.00 C ATOM 560 O HIS A 42 3.956 1.558 -10.595 1.00 0.00 O ATOM 561 CB HIS A 42 1.473 2.588 -9.713 1.00 0.00 C ATOM 562 CG HIS A 42 0.184 3.353 -9.544 1.00 0.00 C ATOM 563 ND1 HIS A 42 -0.582 3.904 -10.549 1.00 0.00 N ATOM 564 CD2 HIS A 42 -0.389 3.703 -8.350 1.00 0.00 C ATOM 565 CE1 HIS A 42 -1.597 4.565 -9.966 1.00 0.00 C ATOM 566 NE2 HIS A 42 -1.515 4.485 -8.629 1.00 0.00 N ATOM 0 H HIS A 42 -0.204 1.075 -11.793 1.00 0.00 H new ATOM 0 HA HIS A 42 1.518 2.517 -11.857 1.00 0.00 H new ATOM 0 HB2 HIS A 42 1.574 1.888 -8.883 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.305 3.288 -9.642 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.035 3.425 -7.368 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.374 5.090 -10.502 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -2.148 4.910 -7.951 1.00 0.00 H new ATOM 573 N LYS A 43 3.018 0.025 -11.952 1.00 0.00 N ATOM 574 CA LYS A 43 4.004 -1.027 -11.879 1.00 0.00 C ATOM 575 C LYS A 43 4.161 -1.567 -10.453 1.00 0.00 C ATOM 576 O LYS A 43 3.689 -2.671 -10.177 1.00 0.00 O ATOM 577 CB LYS A 43 5.311 -0.591 -12.525 1.00 0.00 C ATOM 578 CG LYS A 43 5.156 -0.396 -14.040 1.00 0.00 C ATOM 579 CD LYS A 43 6.511 -0.219 -14.743 1.00 0.00 C ATOM 580 CE LYS A 43 7.334 -1.520 -14.736 1.00 0.00 C ATOM 581 NZ LYS A 43 8.551 -1.419 -15.568 1.00 0.00 N ATOM 0 H LYS A 43 2.327 -0.145 -12.682 1.00 0.00 H new ATOM 0 HA LYS A 43 3.647 -1.876 -12.462 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.649 0.340 -12.071 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.080 -1.338 -12.331 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.638 -1.256 -14.464 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.533 0.478 -14.230 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.347 0.102 -15.772 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.076 0.571 -14.249 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.616 -1.763 -13.712 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.715 -2.340 -15.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 9.072 -2.318 -15.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.283 -1.213 -16.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.156 -0.654 -15.207 1.00 0.00 H new ATOM 591 N PHE A 44 4.832 -0.795 -9.594 1.00 0.00 N ATOM 592 CA PHE A 44 5.218 -1.150 -8.238 1.00 0.00 C ATOM 593 C PHE A 44 4.298 -0.453 -7.238 1.00 0.00 C ATOM 594 O PHE A 44 4.346 0.773 -7.133 1.00 0.00 O ATOM 595 CB PHE A 44 6.669 -0.721 -7.985 1.00 0.00 C ATOM 596 CG PHE A 44 7.698 -1.395 -8.874 1.00 0.00 C ATOM 597 CD1 PHE A 44 8.269 -2.622 -8.488 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.112 -0.776 -10.068 1.00 0.00 C ATOM 599 CE1 PHE A 44 9.233 -3.238 -9.306 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.092 -1.382 -10.874 1.00 0.00 C ATOM 601 CZ PHE A 44 9.644 -2.619 -10.498 1.00 0.00 C ATOM 0 H PHE A 44 5.134 0.146 -9.846 1.00 0.00 H new ATOM 0 HA PHE A 44 5.132 -2.229 -8.114 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.743 0.358 -8.122 1.00 0.00 H new ATOM 0 HB3 PHE A 44 6.918 -0.928 -6.944 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.967 -3.091 -7.563 1.00 0.00 H new ATOM 0 HD2 PHE A 44 7.676 0.166 -10.366 1.00 0.00 H new ATOM 0 HE1 PHE A 44 9.658 -4.188 -9.017 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.420 -0.897 -11.782 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.384 -3.093 -11.126 1.00 0.00 H new ATOM 610 N ALA A 45 3.511 -1.204 -6.462 1.00 0.00 N ATOM 611 CA ALA A 45 2.706 -0.648 -5.379 1.00 0.00 C ATOM 612 C ALA A 45 2.325 -1.762 -4.403 1.00 0.00 C ATOM 613 O ALA A 45 2.660 -2.917 -4.651 1.00 0.00 O ATOM 614 CB ALA A 45 1.458 0.036 -5.954 1.00 0.00 C ATOM 0 H ALA A 45 3.416 -2.214 -6.570 1.00 0.00 H new ATOM 0 HA ALA A 45 3.283 0.102 -4.838 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.862 0.449 -5.140 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.760 0.839 -6.626 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.864 -0.694 -6.505 1.00 0.00 H new ATOM 620 N CYS A 46 1.619 -1.427 -3.315 1.00 0.00 N ATOM 621 CA CYS A 46 0.980 -2.404 -2.434 1.00 0.00 C ATOM 622 C CYS A 46 -0.474 -2.014 -2.229 1.00 0.00 C ATOM 623 O CYS A 46 -0.761 -0.997 -1.590 1.00 0.00 O ATOM 624 CB CYS A 46 1.674 -2.538 -1.079 1.00 0.00 C ATOM 625 SG CYS A 46 3.265 -3.372 -1.139 1.00 0.00 S ATOM 0 H CYS A 46 1.476 -0.460 -3.022 1.00 0.00 H new ATOM 0 HA CYS A 46 1.057 -3.376 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.815 -1.543 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.017 -3.082 -0.400 1.00 0.00 H new ATOM 629 N TYR A 47 -1.380 -2.822 -2.775 1.00 0.00 N ATOM 630 CA TYR A 47 -2.808 -2.627 -2.645 1.00 0.00 C ATOM 631 C TYR A 47 -3.273 -3.427 -1.431 1.00 0.00 C ATOM 632 O TYR A 47 -3.233 -4.659 -1.456 1.00 0.00 O ATOM 633 CB TYR A 47 -3.505 -3.041 -3.947 1.00 0.00 C ATOM 634 CG TYR A 47 -4.834 -2.346 -4.160 1.00 0.00 C ATOM 635 CD1 TYR A 47 -6.026 -2.898 -3.662 1.00 0.00 C ATOM 636 CD2 TYR A 47 -4.869 -1.126 -4.856 1.00 0.00 C ATOM 637 CE1 TYR A 47 -7.248 -2.246 -3.900 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.079 -0.436 -5.023 1.00 0.00 C ATOM 639 CZ TYR A 47 -7.273 -0.995 -4.545 1.00 0.00 C ATOM 640 OH TYR A 47 -8.434 -0.297 -4.681 1.00 0.00 O ATOM 0 H TYR A 47 -1.130 -3.642 -3.328 1.00 0.00 H new ATOM 0 HA TYR A 47 -3.065 -1.580 -2.483 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.848 -2.821 -4.789 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.663 -4.119 -3.940 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.003 -3.819 -3.099 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.958 -0.716 -5.266 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -8.173 -2.707 -3.586 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -6.091 0.524 -5.519 1.00 0.00 H new ATOM 0 HH TYR A 47 -9.016 -0.477 -3.913 1.00 0.00 H new ATOM 649 N CYS A 48 -3.669 -2.737 -0.358 1.00 0.00 N ATOM 650 CA CYS A 48 -4.219 -3.365 0.836 1.00 0.00 C ATOM 651 C CYS A 48 -5.740 -3.382 0.729 1.00 0.00 C ATOM 652 O CYS A 48 -6.348 -2.492 0.129 1.00 0.00 O ATOM 653 CB CYS A 48 -3.773 -2.667 2.125 1.00 0.00 C ATOM 654 SG CYS A 48 -2.012 -2.720 2.560 1.00 0.00 S ATOM 0 H CYS A 48 -3.615 -1.720 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.836 -4.384 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.068 -1.620 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.334 -3.103 2.952 1.00 0.00 H new ATOM 658 N LYS A 49 -6.333 -4.422 1.313 1.00 0.00 N ATOM 659 CA LYS A 49 -7.747 -4.737 1.315 1.00 0.00 C ATOM 660 C LYS A 49 -8.271 -4.568 2.742 1.00 0.00 C ATOM 661 O LYS A 49 -7.700 -5.154 3.663 1.00 0.00 O ATOM 662 CB LYS A 49 -7.935 -6.195 0.859 1.00 0.00 C ATOM 663 CG LYS A 49 -7.374 -6.509 -0.540 1.00 0.00 C ATOM 664 CD LYS A 49 -8.099 -5.819 -1.705 1.00 0.00 C ATOM 665 CE LYS A 49 -9.565 -6.259 -1.830 1.00 0.00 C ATOM 666 NZ LYS A 49 -10.231 -5.670 -3.010 1.00 0.00 N ATOM 0 H LYS A 49 -5.792 -5.112 1.833 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.291 -4.078 0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.455 -6.853 1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.999 -6.430 0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.323 -6.221 -0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.413 -7.587 -0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.058 -4.739 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.576 -6.040 -2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -9.611 -7.346 -1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -10.106 -5.970 -0.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.164 -6.111 -3.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.349 -4.647 -2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.650 -5.837 -3.856 1.00 0.00 H new ATOM 676 N ASP A 50 -9.358 -3.803 2.905 1.00 0.00 N ATOM 677 CA ASP A 50 -10.073 -3.595 4.164 1.00 0.00 C ATOM 678 C ASP A 50 -9.332 -2.575 5.037 1.00 0.00 C ATOM 679 O ASP A 50 -9.223 -2.711 6.251 1.00 0.00 O ATOM 680 CB ASP A 50 -10.318 -4.937 4.875 1.00 0.00 C ATOM 681 CG ASP A 50 -11.617 -5.007 5.664 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.181 -3.935 5.964 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.030 -6.158 5.929 1.00 0.00 O ATOM 0 H ASP A 50 -9.778 -3.292 2.129 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.056 -3.172 3.957 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.317 -5.733 4.131 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -9.486 -5.132 5.552 1.00 0.00 H new ATOM 687 N LEU A 51 -8.787 -1.539 4.396 1.00 0.00 N ATOM 688 CA LEU A 51 -8.194 -0.401 5.079 1.00 0.00 C ATOM 689 C LEU A 51 -9.319 0.386 5.755 1.00 0.00 C ATOM 690 O LEU A 51 -10.276 0.746 5.067 1.00 0.00 O ATOM 691 CB LEU A 51 -7.506 0.522 4.059 1.00 0.00 C ATOM 692 CG LEU A 51 -6.180 -0.013 3.502 1.00 0.00 C ATOM 693 CD1 LEU A 51 -5.847 0.754 2.218 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.042 0.185 4.508 1.00 0.00 C ATOM 0 H LEU A 51 -8.747 -1.471 3.379 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.461 -0.750 5.807 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -8.190 0.696 3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.323 1.488 4.529 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.285 -1.080 3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.906 0.386 1.808 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.643 0.606 1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.754 1.817 2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.114 -0.203 4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.927 1.247 4.723 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.274 -0.349 5.430 1.00 0.00 H new ATOM 705 N PRO A 52 -9.216 0.715 7.053 1.00 0.00 N ATOM 706 CA PRO A 52 -10.085 1.712 7.654 1.00 0.00 C ATOM 707 C PRO A 52 -9.736 3.072 7.043 1.00 0.00 C ATOM 708 O PRO A 52 -8.564 3.352 6.787 1.00 0.00 O ATOM 709 CB PRO A 52 -9.804 1.646 9.155 1.00 0.00 C ATOM 710 CG PRO A 52 -8.345 1.194 9.220 1.00 0.00 C ATOM 711 CD PRO A 52 -8.186 0.297 7.991 1.00 0.00 C ATOM 0 HA PRO A 52 -11.147 1.545 7.476 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.947 2.615 9.634 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.466 0.941 9.658 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.661 2.042 9.187 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.135 0.651 10.142 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.193 0.406 7.554 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.304 -0.753 8.257 1.00 0.00 H new ATOM 716 N ASP A 53 -10.744 3.913 6.787 1.00 0.00 N ATOM 717 CA ASP A 53 -10.558 5.138 6.014 1.00 0.00 C ATOM 718 C ASP A 53 -9.521 6.084 6.635 1.00 0.00 C ATOM 719 O ASP A 53 -8.840 6.826 5.931 1.00 0.00 O ATOM 720 CB ASP A 53 -11.898 5.841 5.786 1.00 0.00 C ATOM 721 CG ASP A 53 -11.725 7.046 4.868 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.210 6.836 3.744 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.076 8.156 5.312 1.00 0.00 O ATOM 0 H ASP A 53 -11.701 3.763 7.107 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.154 4.846 5.045 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.611 5.143 5.347 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.313 6.162 6.741 1.00 0.00 H new ATOM 727 N ASN A 54 -9.354 6.016 7.958 1.00 0.00 N ATOM 728 CA ASN A 54 -8.293 6.715 8.674 1.00 0.00 C ATOM 729 C ASN A 54 -6.933 6.598 7.970 1.00 0.00 C ATOM 730 O ASN A 54 -6.186 7.571 7.902 1.00 0.00 O ATOM 731 CB ASN A 54 -8.193 6.166 10.100 1.00 0.00 C ATOM 732 CG ASN A 54 -7.095 6.867 10.881 1.00 0.00 C ATOM 733 OD1 ASN A 54 -7.253 8.008 11.300 1.00 0.00 O ATOM 734 ND2 ASN A 54 -5.981 6.185 11.113 1.00 0.00 N ATOM 0 H ASN A 54 -9.961 5.466 8.566 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.552 7.774 8.695 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.147 6.297 10.611 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -7.993 5.095 10.067 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.227 6.609 11.653 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.879 5.237 10.751 1.00 0.00 H new ATOM 740 N VAL A 55 -6.596 5.411 7.455 1.00 0.00 N ATOM 741 CA VAL A 55 -5.356 5.210 6.717 1.00 0.00 C ATOM 742 C VAL A 55 -5.530 5.794 5.305 1.00 0.00 C ATOM 743 O VAL A 55 -6.471 5.409 4.603 1.00 0.00 O ATOM 744 CB VAL A 55 -4.987 3.716 6.691 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.657 3.492 5.956 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.840 3.167 8.118 1.00 0.00 C ATOM 0 H VAL A 55 -7.172 4.574 7.539 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.530 5.727 7.206 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.791 3.195 6.170 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.418 2.428 5.951 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.744 3.849 4.930 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.864 4.040 6.465 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.579 2.110 8.076 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.054 3.714 8.639 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.782 3.287 8.653 1.00 0.00 H new ATOM 756 N PRO A 56 -4.665 6.727 4.866 1.00 0.00 N ATOM 757 CA PRO A 56 -4.804 7.386 3.575 1.00 0.00 C ATOM 758 C PRO A 56 -4.532 6.420 2.417 1.00 0.00 C ATOM 759 O PRO A 56 -4.193 5.255 2.626 1.00 0.00 O ATOM 760 CB PRO A 56 -3.807 8.550 3.606 1.00 0.00 C ATOM 761 CG PRO A 56 -2.712 8.042 4.542 1.00 0.00 C ATOM 762 CD PRO A 56 -3.500 7.235 5.574 1.00 0.00 C ATOM 0 HA PRO A 56 -5.821 7.742 3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.417 8.774 2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.266 9.464 3.981 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.984 7.425 4.016 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.161 8.862 5.004 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.899 6.419 5.976 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.795 7.859 6.418 1.00 0.00 H new ATOM 767 N ILE A 57 -4.693 6.918 1.188 1.00 0.00 N ATOM 768 CA ILE A 57 -4.482 6.175 -0.047 1.00 0.00 C ATOM 769 C ILE A 57 -3.336 6.833 -0.812 1.00 0.00 C ATOM 770 O ILE A 57 -3.214 8.058 -0.791 1.00 0.00 O ATOM 771 CB ILE A 57 -5.789 6.113 -0.860 1.00 0.00 C ATOM 772 CG1 ILE A 57 -6.256 7.445 -1.474 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.912 5.568 0.031 1.00 0.00 C ATOM 774 CD1 ILE A 57 -5.833 7.574 -2.940 1.00 0.00 C ATOM 0 H ILE A 57 -4.984 7.882 1.025 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.204 5.142 0.161 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.567 5.459 -1.703 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.341 7.518 -1.401 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.841 8.275 -0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.839 5.522 -0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.649 4.568 0.377 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.047 6.226 0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.182 8.528 -3.337 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.746 7.527 -3.011 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -6.270 6.759 -3.518 1.00 0.00 H new ATOM 785 N ARG A 58 -2.487 6.038 -1.464 1.00 0.00 N ATOM 786 CA ARG A 58 -1.379 6.561 -2.250 1.00 0.00 C ATOM 787 C ARG A 58 -1.942 7.286 -3.481 1.00 0.00 C ATOM 788 O ARG A 58 -2.300 6.632 -4.459 1.00 0.00 O ATOM 789 CB ARG A 58 -0.411 5.421 -2.628 1.00 0.00 C ATOM 790 CG ARG A 58 1.047 5.876 -2.757 1.00 0.00 C ATOM 791 CD ARG A 58 1.258 6.932 -3.845 1.00 0.00 C ATOM 792 NE ARG A 58 2.624 7.466 -3.799 1.00 0.00 N ATOM 793 CZ ARG A 58 3.133 8.366 -4.651 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.389 8.848 -5.644 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.383 8.807 -4.501 1.00 0.00 N ATOM 0 H ARG A 58 -2.551 5.020 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.804 7.281 -1.667 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.473 4.637 -1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.731 4.981 -3.572 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.381 6.278 -1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.673 5.010 -2.974 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.068 6.494 -4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.542 7.743 -3.714 1.00 0.00 H new ATOM 0 HE ARG A 58 3.236 7.124 -3.058 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.426 8.532 -5.759 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.782 9.533 -6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.958 8.459 -3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.764 9.492 -5.154 1.00 0.00 H new ATOM 806 N VAL A 59 -2.017 8.623 -3.471 1.00 0.00 N ATOM 807 CA VAL A 59 -2.488 9.345 -4.654 1.00 0.00 C ATOM 808 C VAL A 59 -1.391 9.297 -5.723 1.00 0.00 C ATOM 809 O VAL A 59 -0.209 9.304 -5.363 1.00 0.00 O ATOM 810 CB VAL A 59 -2.938 10.787 -4.335 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.124 10.790 -3.365 1.00 0.00 C ATOM 812 CG2 VAL A 59 -1.840 11.702 -3.782 1.00 0.00 C ATOM 0 H VAL A 59 -1.764 9.212 -2.678 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.383 8.854 -5.035 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.225 11.199 -5.302 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.421 11.818 -3.157 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.961 10.254 -3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.835 10.301 -2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.254 12.692 -3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.452 11.284 -2.853 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.032 11.782 -4.509 1.00 0.00 H new ATOM 822 N PRO A 60 -1.716 9.251 -7.023 1.00 0.00 N ATOM 823 CA PRO A 60 -0.720 9.189 -8.085 1.00 0.00 C ATOM 824 C PRO A 60 -0.057 10.560 -8.297 1.00 0.00 C ATOM 825 O PRO A 60 -0.201 11.177 -9.348 1.00 0.00 O ATOM 826 CB PRO A 60 -1.489 8.686 -9.313 1.00 0.00 C ATOM 827 CG PRO A 60 -2.895 9.242 -9.086 1.00 0.00 C ATOM 828 CD PRO A 60 -3.059 9.133 -7.570 1.00 0.00 C ATOM 0 HA PRO A 60 0.110 8.521 -7.854 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.054 9.055 -10.242 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.489 7.598 -9.372 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.983 10.273 -9.430 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.650 8.663 -9.618 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.709 9.921 -7.188 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.514 8.182 -7.292 1.00 0.00 H new ATOM 833 N GLY A 61 0.686 11.037 -7.292 1.00 0.00 N ATOM 834 CA GLY A 61 1.424 12.288 -7.338 1.00 0.00 C ATOM 835 C GLY A 61 2.679 12.212 -6.466 1.00 0.00 C ATOM 836 O GLY A 61 3.375 11.192 -6.463 1.00 0.00 O ATOM 0 H GLY A 61 0.788 10.545 -6.404 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.704 12.512 -8.367 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.787 13.104 -6.996 1.00 0.00 H new ATOM 840 N LYS A 62 2.955 13.291 -5.726 1.00 0.00 N ATOM 841 CA LYS A 62 4.151 13.461 -4.907 1.00 0.00 C ATOM 842 C LYS A 62 4.213 12.426 -3.772 1.00 0.00 C ATOM 843 O LYS A 62 3.286 11.647 -3.569 1.00 0.00 O ATOM 844 CB LYS A 62 4.173 14.892 -4.328 1.00 0.00 C ATOM 845 CG LYS A 62 4.550 16.006 -5.319 1.00 0.00 C ATOM 846 CD LYS A 62 3.487 16.286 -6.393 1.00 0.00 C ATOM 847 CE LYS A 62 3.815 17.526 -7.243 1.00 0.00 C ATOM 848 NZ LYS A 62 3.720 18.792 -6.485 1.00 0.00 N ATOM 0 H LYS A 62 2.328 14.095 -5.682 1.00 0.00 H new ATOM 0 HA LYS A 62 5.026 13.304 -5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.188 15.114 -3.918 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.877 14.917 -3.496 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.736 16.924 -4.761 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.484 15.737 -5.811 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.397 15.417 -7.045 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.519 16.426 -5.912 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.823 17.426 -7.646 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.134 17.567 -8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.818 19.596 -7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.797 18.843 -6.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.478 18.829 -5.774 1.00 0.00 H new ATOM 858 N CYS A 63 5.315 12.433 -3.021 1.00 0.00 N ATOM 859 CA CYS A 63 5.481 11.767 -1.734 1.00 0.00 C ATOM 860 C CYS A 63 6.539 12.595 -1.002 1.00 0.00 C ATOM 861 O CYS A 63 7.383 13.186 -1.677 1.00 0.00 O ATOM 862 CB CYS A 63 5.915 10.302 -1.931 1.00 0.00 C ATOM 863 SG CYS A 63 7.356 9.686 -1.007 1.00 0.00 S ATOM 0 H CYS A 63 6.157 12.930 -3.311 1.00 0.00 H new ATOM 0 HA CYS A 63 4.555 11.717 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.065 9.669 -1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.116 10.157 -2.992 1.00 0.00 H new ATOM 867 N HIS A 64 6.457 12.729 0.326 1.00 0.00 N ATOM 868 CA HIS A 64 7.336 13.610 1.091 1.00 0.00 C ATOM 869 C HIS A 64 7.914 12.843 2.276 1.00 0.00 C ATOM 870 O HIS A 64 7.262 11.933 2.786 1.00 0.00 O ATOM 871 CB HIS A 64 6.569 14.854 1.569 1.00 0.00 C ATOM 872 CG HIS A 64 5.771 15.562 0.498 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.043 16.806 -0.022 1.00 0.00 N ATOM 874 CD2 HIS A 64 4.614 15.116 -0.089 1.00 0.00 C ATOM 875 CE1 HIS A 64 5.074 17.092 -0.909 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.186 16.089 -0.994 1.00 0.00 N ATOM 0 H HIS A 64 5.778 12.228 0.898 1.00 0.00 H new ATOM 0 HA HIS A 64 8.153 13.946 0.452 1.00 0.00 H new ATOM 0 HB2 HIS A 64 5.892 14.559 2.371 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.281 15.560 1.997 1.00 0.00 H new ATOM 0 HD2 HIS A 64 4.121 14.177 0.114 1.00 0.00 H new ATOM 0 HE1 HIS A 64 5.018 18.008 -1.478 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.365 16.046 -1.598 1.00 0.00 H new