USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 634 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 80 GLN : amide:sc= 1.66 K(o=2.9,f=0.082) USER MOD Set 1.2: A 102 THR OG1 : rot 108:sc= 1.24 USER MOD Set 2.1: A 30 THR OG1 : rot -127:sc= 2.25 USER MOD Set 2.2: A 63 TYR OH : rot -166:sc= 1.25 USER MOD Single : A 29 GLN : amide:sc= 1.12 K(o=1.1,f=-0.26) USER MOD Single : A 37 THR OG1 : rot 77:sc= 1.2 USER MOD Single : A 38 GLN : amide:sc= -0.101 K(o=-0.1,f=-1.1) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 116:sc= 0.766 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -111:sc= 0.135 (180deg=0) USER MOD Single : A 69 SER OG : rot -129:sc= 1.25 USER MOD Single : A 73 LYS NZ :NH3+ -161:sc= 1.28 (180deg=1.11) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0174 X(o=-0.017,f=0) USER MOD Single : A 82 GLN : amide:sc= -0.0222 K(o=-0.022,f=-1.1) USER MOD Single : A 83 MET CE :methyl 165:sc=-0.000359 (180deg=-0.182) USER MOD Single : A 85 ASN : amide:sc= -0.191 K(o=-0.19,f=-0.9) USER MOD Single : A 86 GLN : amide:sc= 0.722 K(o=0.72,f=-0.14) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 MET CE :methyl -175:sc= -0.0742 (180deg=-0.114) USER MOD Single : A 96 HIS : no HD1:sc= -0.0787 X(o=-0.079,f=-0.17) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 14.236 3.256 4.945 1.00 1.06 N ATOM 28 CA GLN A 29 14.059 2.354 3.800 1.00 0.77 C ATOM 29 C GLN A 29 14.541 0.932 4.127 1.00 0.69 C ATOM 30 O GLN A 29 15.491 0.729 4.887 1.00 0.94 O ATOM 31 CB GLN A 29 14.737 2.877 2.529 1.00 0.82 C ATOM 32 CG GLN A 29 13.707 3.552 1.615 1.00 0.95 C ATOM 33 CD GLN A 29 13.403 4.999 1.973 1.00 1.86 C ATOM 34 OE1 GLN A 29 14.281 5.803 2.263 1.00 2.53 O ATOM 35 NE2 GLN A 29 12.166 5.413 1.902 1.00 2.34 N ATOM 0 HA GLN A 29 12.988 2.317 3.601 1.00 0.77 H new ATOM 0 HB2 GLN A 29 15.520 3.588 2.793 1.00 0.82 H new ATOM 0 HB3 GLN A 29 15.218 2.054 2.000 1.00 0.82 H new ATOM 0 HG2 GLN A 29 14.070 3.513 0.588 1.00 0.95 H new ATOM 0 HG3 GLN A 29 12.780 2.980 1.648 1.00 0.95 H new ATOM 0 HE21 GLN A 29 11.422 4.758 1.662 1.00 2.34 H new ATOM 0 HE22 GLN A 29 11.944 6.391 2.087 1.00 2.34 H new ATOM 44 N THR A 30 13.909 -0.044 3.480 1.00 0.50 N ATOM 45 CA THR A 30 14.395 -1.422 3.306 1.00 0.51 C ATOM 46 C THR A 30 14.319 -1.802 1.828 1.00 0.47 C ATOM 47 O THR A 30 13.788 -1.041 1.016 1.00 0.51 O ATOM 48 CB THR A 30 13.628 -2.436 4.168 1.00 0.63 C ATOM 49 OG1 THR A 30 12.237 -2.314 3.997 1.00 0.77 O ATOM 50 CG2 THR A 30 13.943 -2.244 5.645 1.00 0.86 C ATOM 0 H THR A 30 13.001 0.105 3.040 1.00 0.50 H new ATOM 0 HA THR A 30 15.430 -1.455 3.645 1.00 0.51 H new ATOM 0 HB THR A 30 13.948 -3.426 3.842 1.00 0.63 H new ATOM 0 HG1 THR A 30 11.808 -2.209 4.872 1.00 0.77 H new ATOM 0 HG21 THR A 30 13.387 -2.974 6.233 1.00 0.86 H new ATOM 0 HG22 THR A 30 15.012 -2.382 5.810 1.00 0.86 H new ATOM 0 HG23 THR A 30 13.656 -1.238 5.950 1.00 0.86 H new ATOM 58 N GLU A 31 14.840 -2.959 1.423 1.00 0.53 N ATOM 59 CA GLU A 31 14.755 -3.396 0.022 1.00 0.59 C ATOM 60 C GLU A 31 13.319 -3.825 -0.342 1.00 0.45 C ATOM 61 O GLU A 31 12.887 -3.660 -1.489 1.00 0.45 O ATOM 62 CB GLU A 31 15.800 -4.495 -0.230 1.00 0.88 C ATOM 63 CG GLU A 31 17.211 -3.934 -0.488 1.00 1.14 C ATOM 64 CD GLU A 31 17.833 -3.197 0.710 1.00 3.11 C ATOM 65 OE1 GLU A 31 17.643 -1.967 0.841 1.00 4.65 O ATOM 66 OE2 GLU A 31 18.553 -3.843 1.516 1.00 4.05 O ATOM 0 H GLU A 31 15.325 -3.612 2.039 1.00 0.53 H new ATOM 0 HA GLU A 31 14.987 -2.562 -0.641 1.00 0.59 H new ATOM 0 HB2 GLU A 31 15.832 -5.163 0.631 1.00 0.88 H new ATOM 0 HB3 GLU A 31 15.491 -5.094 -1.087 1.00 0.88 H new ATOM 0 HG2 GLU A 31 17.868 -4.755 -0.774 1.00 1.14 H new ATOM 0 HG3 GLU A 31 17.167 -3.251 -1.336 1.00 1.14 H new ATOM 73 N GLY A 32 12.548 -4.275 0.656 1.00 0.41 N ATOM 74 CA GLY A 32 11.115 -4.546 0.565 1.00 0.38 C ATOM 75 C GLY A 32 10.273 -3.285 0.342 1.00 0.32 C ATOM 76 O GLY A 32 9.325 -3.332 -0.435 1.00 0.34 O ATOM 0 H GLY A 32 12.924 -4.467 1.584 1.00 0.41 H new ATOM 0 HA2 GLY A 32 10.935 -5.244 -0.253 1.00 0.38 H new ATOM 0 HA3 GLY A 32 10.786 -5.037 1.481 1.00 0.38 H new ATOM 80 N GLU A 33 10.657 -2.146 0.932 1.00 0.28 N ATOM 81 CA GLU A 33 10.038 -0.827 0.715 1.00 0.25 C ATOM 82 C GLU A 33 9.895 -0.508 -0.788 1.00 0.26 C ATOM 83 O GLU A 33 8.799 -0.244 -1.294 1.00 0.36 O ATOM 84 CB GLU A 33 10.923 0.204 1.450 1.00 0.24 C ATOM 85 CG GLU A 33 10.188 1.382 2.080 1.00 0.26 C ATOM 86 CD GLU A 33 9.949 2.577 1.140 1.00 0.40 C ATOM 87 OE1 GLU A 33 9.925 3.734 1.628 1.00 1.14 O ATOM 88 OE2 GLU A 33 9.879 2.393 -0.092 1.00 1.37 O ATOM 0 H GLU A 33 11.431 -2.113 1.595 1.00 0.28 H new ATOM 0 HA GLU A 33 9.023 -0.803 1.111 1.00 0.25 H new ATOM 0 HB2 GLU A 33 11.478 -0.314 2.232 1.00 0.24 H new ATOM 0 HB3 GLU A 33 11.656 0.594 0.744 1.00 0.24 H new ATOM 0 HG2 GLU A 33 9.225 1.033 2.452 1.00 0.26 H new ATOM 0 HG3 GLU A 33 10.757 1.726 2.943 1.00 0.26 H new ATOM 95 N LEU A 34 11.002 -0.662 -1.524 1.00 0.23 N ATOM 96 CA LEU A 34 11.091 -0.416 -2.962 1.00 0.25 C ATOM 97 C LEU A 34 10.294 -1.459 -3.746 1.00 0.31 C ATOM 98 O LEU A 34 9.471 -1.124 -4.587 1.00 0.39 O ATOM 99 CB LEU A 34 12.560 -0.472 -3.413 1.00 0.28 C ATOM 100 CG LEU A 34 13.612 0.127 -2.471 1.00 0.29 C ATOM 101 CD1 LEU A 34 14.989 0.051 -3.132 1.00 0.43 C ATOM 102 CD2 LEU A 34 13.312 1.582 -2.118 1.00 0.32 C ATOM 0 H LEU A 34 11.886 -0.971 -1.120 1.00 0.23 H new ATOM 0 HA LEU A 34 10.675 0.572 -3.160 1.00 0.25 H new ATOM 0 HB2 LEU A 34 12.819 -1.516 -3.587 1.00 0.28 H new ATOM 0 HB3 LEU A 34 12.637 0.039 -4.373 1.00 0.28 H new ATOM 0 HG LEU A 34 13.592 -0.453 -1.548 1.00 0.29 H new ATOM 0 HD11 LEU A 34 15.737 0.476 -2.463 1.00 0.43 H new ATOM 0 HD12 LEU A 34 15.237 -0.990 -3.338 1.00 0.43 H new ATOM 0 HD13 LEU A 34 14.976 0.613 -4.066 1.00 0.43 H new ATOM 0 HD21 LEU A 34 14.085 1.961 -1.449 1.00 0.32 H new ATOM 0 HD22 LEU A 34 13.294 2.181 -3.028 1.00 0.32 H new ATOM 0 HD23 LEU A 34 12.342 1.644 -1.624 1.00 0.32 H new ATOM 114 N ARG A 35 10.498 -2.740 -3.428 1.00 0.34 N ATOM 115 CA ARG A 35 9.821 -3.880 -4.063 1.00 0.43 C ATOM 116 C ARG A 35 8.310 -3.719 -4.026 1.00 0.44 C ATOM 117 O ARG A 35 7.651 -3.910 -5.050 1.00 0.57 O ATOM 118 CB ARG A 35 10.256 -5.161 -3.351 1.00 0.47 C ATOM 119 CG ARG A 35 9.422 -6.382 -3.772 1.00 0.53 C ATOM 120 CD ARG A 35 10.317 -7.584 -4.100 1.00 0.90 C ATOM 121 NE ARG A 35 10.483 -8.453 -2.922 1.00 1.68 N ATOM 122 CZ ARG A 35 11.249 -8.225 -1.870 1.00 2.76 C ATOM 123 NH1 ARG A 35 12.191 -7.332 -1.860 1.00 3.52 N ATOM 124 NH2 ARG A 35 11.063 -8.890 -0.772 1.00 3.63 N ATOM 0 H ARG A 35 11.156 -3.023 -2.702 1.00 0.34 H new ATOM 0 HA ARG A 35 10.105 -3.930 -5.114 1.00 0.43 H new ATOM 0 HB2 ARG A 35 11.308 -5.352 -3.565 1.00 0.47 H new ATOM 0 HB3 ARG A 35 10.170 -5.021 -2.273 1.00 0.47 H new ATOM 0 HG2 ARG A 35 8.733 -6.648 -2.971 1.00 0.53 H new ATOM 0 HG3 ARG A 35 8.817 -6.129 -4.642 1.00 0.53 H new ATOM 0 HD2 ARG A 35 9.880 -8.155 -4.919 1.00 0.90 H new ATOM 0 HD3 ARG A 35 11.292 -7.235 -4.439 1.00 0.90 H new ATOM 0 HE ARG A 35 9.950 -9.323 -2.918 1.00 1.68 H new ATOM 0 HH11 ARG A 35 12.367 -6.767 -2.691 1.00 3.52 H new ATOM 0 HH12 ARG A 35 12.755 -7.195 -1.021 1.00 3.52 H new ATOM 0 HH21 ARG A 35 10.324 -9.591 -0.719 1.00 3.63 H new ATOM 0 HH22 ARG A 35 11.656 -8.712 0.039 1.00 3.63 H new ATOM 138 N VAL A 36 7.786 -3.362 -2.856 1.00 0.35 N ATOM 139 CA VAL A 36 6.354 -3.165 -2.642 1.00 0.39 C ATOM 140 C VAL A 36 5.905 -1.937 -3.431 1.00 0.41 C ATOM 141 O VAL A 36 4.941 -2.024 -4.191 1.00 0.48 O ATOM 142 CB VAL A 36 6.030 -3.024 -1.140 1.00 0.39 C ATOM 143 CG1 VAL A 36 4.610 -2.501 -0.894 1.00 0.46 C ATOM 144 CG2 VAL A 36 6.163 -4.392 -0.458 1.00 0.41 C ATOM 0 H VAL A 36 8.349 -3.200 -2.021 1.00 0.35 H new ATOM 0 HA VAL A 36 5.808 -4.038 -2.998 1.00 0.39 H new ATOM 0 HB VAL A 36 6.736 -2.304 -0.727 1.00 0.39 H new ATOM 0 HG11 VAL A 36 4.433 -2.420 0.178 1.00 0.46 H new ATOM 0 HG12 VAL A 36 4.499 -1.520 -1.355 1.00 0.46 H new ATOM 0 HG13 VAL A 36 3.888 -3.191 -1.330 1.00 0.46 H new ATOM 0 HG21 VAL A 36 5.934 -4.293 0.603 1.00 0.41 H new ATOM 0 HG22 VAL A 36 5.467 -5.096 -0.915 1.00 0.41 H new ATOM 0 HG23 VAL A 36 7.182 -4.760 -0.577 1.00 0.41 H new ATOM 154 N THR A 37 6.652 -0.826 -3.334 1.00 0.36 N ATOM 155 CA THR A 37 6.393 0.396 -4.111 1.00 0.38 C ATOM 156 C THR A 37 6.294 0.111 -5.613 1.00 0.43 C ATOM 157 O THR A 37 5.357 0.556 -6.271 1.00 0.52 O ATOM 158 CB THR A 37 7.482 1.449 -3.850 1.00 0.42 C ATOM 159 OG1 THR A 37 7.528 1.865 -2.508 1.00 0.36 O ATOM 160 CG2 THR A 37 7.314 2.718 -4.675 1.00 0.53 C ATOM 0 H THR A 37 7.456 -0.750 -2.711 1.00 0.36 H new ATOM 0 HA THR A 37 5.430 0.785 -3.779 1.00 0.38 H new ATOM 0 HB THR A 37 8.398 0.931 -4.133 1.00 0.42 H new ATOM 0 HG1 THR A 37 7.968 1.177 -1.967 1.00 0.36 H new ATOM 0 HG21 THR A 37 8.118 3.415 -4.438 1.00 0.53 H new ATOM 0 HG22 THR A 37 7.350 2.470 -5.736 1.00 0.53 H new ATOM 0 HG23 THR A 37 6.354 3.179 -4.442 1.00 0.53 H new ATOM 168 N GLN A 38 7.207 -0.698 -6.146 1.00 0.40 N ATOM 169 CA GLN A 38 7.280 -1.026 -7.574 1.00 0.47 C ATOM 170 C GLN A 38 6.028 -1.761 -8.091 1.00 0.56 C ATOM 171 O GLN A 38 5.637 -1.551 -9.243 1.00 0.80 O ATOM 172 CB GLN A 38 8.559 -1.837 -7.867 1.00 0.52 C ATOM 173 CG GLN A 38 9.759 -1.029 -8.338 1.00 0.62 C ATOM 174 CD GLN A 38 10.511 -0.237 -7.265 1.00 1.12 C ATOM 175 OE1 GLN A 38 11.549 -0.666 -6.764 1.00 2.93 O ATOM 176 NE2 GLN A 38 10.066 0.952 -6.918 1.00 0.64 N ATOM 0 H GLN A 38 7.931 -1.154 -5.591 1.00 0.40 H new ATOM 0 HA GLN A 38 7.320 -0.082 -8.117 1.00 0.47 H new ATOM 0 HB2 GLN A 38 8.840 -2.377 -6.963 1.00 0.52 H new ATOM 0 HB3 GLN A 38 8.327 -2.585 -8.626 1.00 0.52 H new ATOM 0 HG2 GLN A 38 10.463 -1.710 -8.816 1.00 0.62 H new ATOM 0 HG3 GLN A 38 9.421 -0.331 -9.104 1.00 0.62 H new ATOM 0 HE21 GLN A 38 9.206 1.315 -7.329 1.00 0.64 H new ATOM 0 HE22 GLN A 38 10.581 1.511 -6.238 1.00 0.64 H new ATOM 185 N ILE A 39 5.376 -2.586 -7.262 1.00 0.42 N ATOM 186 CA ILE A 39 4.081 -3.216 -7.604 1.00 0.37 C ATOM 187 C ILE A 39 2.903 -2.266 -7.346 1.00 0.36 C ATOM 188 O ILE A 39 1.953 -2.236 -8.130 1.00 0.38 O ATOM 189 CB ILE A 39 3.865 -4.565 -6.874 1.00 0.34 C ATOM 190 CG1 ILE A 39 5.083 -5.500 -7.017 1.00 0.38 C ATOM 191 CG2 ILE A 39 2.605 -5.227 -7.458 1.00 0.36 C ATOM 192 CD1 ILE A 39 4.971 -6.833 -6.271 1.00 0.53 C ATOM 0 H ILE A 39 5.724 -2.839 -6.337 1.00 0.42 H new ATOM 0 HA ILE A 39 4.120 -3.429 -8.672 1.00 0.37 H new ATOM 0 HB ILE A 39 3.740 -4.378 -5.807 1.00 0.34 H new ATOM 0 HG12 ILE A 39 5.241 -5.706 -8.076 1.00 0.38 H new ATOM 0 HG13 ILE A 39 5.969 -4.975 -6.659 1.00 0.38 H new ATOM 0 HG21 ILE A 39 2.431 -6.181 -6.960 1.00 0.36 H new ATOM 0 HG22 ILE A 39 1.746 -4.574 -7.303 1.00 0.36 H new ATOM 0 HG23 ILE A 39 2.744 -5.396 -8.526 1.00 0.36 H new ATOM 0 HD11 ILE A 39 5.876 -7.418 -6.434 1.00 0.53 H new ATOM 0 HD12 ILE A 39 4.848 -6.644 -5.205 1.00 0.53 H new ATOM 0 HD13 ILE A 39 4.109 -7.387 -6.643 1.00 0.53 H new ATOM 204 N LEU A 40 2.959 -1.432 -6.303 1.00 0.36 N ATOM 205 CA LEU A 40 1.911 -0.431 -6.054 1.00 0.37 C ATOM 206 C LEU A 40 1.634 0.479 -7.261 1.00 0.37 C ATOM 207 O LEU A 40 0.473 0.760 -7.550 1.00 0.40 O ATOM 208 CB LEU A 40 2.271 0.424 -4.830 1.00 0.35 C ATOM 209 CG LEU A 40 2.053 -0.272 -3.478 1.00 0.35 C ATOM 210 CD1 LEU A 40 2.293 0.753 -2.377 1.00 0.40 C ATOM 211 CD2 LEU A 40 0.650 -0.854 -3.280 1.00 0.35 C ATOM 0 H LEU A 40 3.715 -1.428 -5.618 1.00 0.36 H new ATOM 0 HA LEU A 40 0.995 -0.990 -5.865 1.00 0.37 H new ATOM 0 HB2 LEU A 40 3.317 0.722 -4.906 1.00 0.35 H new ATOM 0 HB3 LEU A 40 1.677 1.337 -4.854 1.00 0.35 H new ATOM 0 HG LEU A 40 2.747 -1.112 -3.446 1.00 0.35 H new ATOM 0 HD11 LEU A 40 2.144 0.284 -1.404 1.00 0.40 H new ATOM 0 HD12 LEU A 40 3.314 1.129 -2.446 1.00 0.40 H new ATOM 0 HD13 LEU A 40 1.593 1.581 -2.491 1.00 0.40 H new ATOM 0 HD21 LEU A 40 0.587 -1.326 -2.299 1.00 0.35 H new ATOM 0 HD22 LEU A 40 -0.088 -0.055 -3.347 1.00 0.35 H new ATOM 0 HD23 LEU A 40 0.452 -1.596 -4.053 1.00 0.35 H new ATOM 223 N LYS A 41 2.668 0.889 -8.003 1.00 0.35 N ATOM 224 CA LYS A 41 2.528 1.785 -9.176 1.00 0.33 C ATOM 225 C LYS A 41 1.994 1.112 -10.434 1.00 0.48 C ATOM 226 O LYS A 41 1.683 1.789 -11.408 1.00 0.74 O ATOM 227 CB LYS A 41 3.834 2.517 -9.488 1.00 0.44 C ATOM 228 CG LYS A 41 4.371 3.139 -8.206 1.00 0.71 C ATOM 229 CD LYS A 41 5.206 4.407 -8.401 1.00 1.13 C ATOM 230 CE LYS A 41 5.845 4.745 -7.052 1.00 1.50 C ATOM 231 NZ LYS A 41 6.871 5.804 -7.150 1.00 1.86 N ATOM 0 H LYS A 41 3.632 0.613 -7.814 1.00 0.35 H new ATOM 0 HA LYS A 41 1.769 2.506 -8.873 1.00 0.33 H new ATOM 0 HB2 LYS A 41 4.564 1.823 -9.905 1.00 0.44 H new ATOM 0 HB3 LYS A 41 3.663 3.289 -10.238 1.00 0.44 H new ATOM 0 HG2 LYS A 41 3.530 3.373 -7.554 1.00 0.71 H new ATOM 0 HG3 LYS A 41 4.979 2.398 -7.688 1.00 0.71 H new ATOM 0 HD2 LYS A 41 5.972 4.249 -9.160 1.00 1.13 H new ATOM 0 HD3 LYS A 41 4.580 5.230 -8.746 1.00 1.13 H new ATOM 0 HE2 LYS A 41 5.068 5.063 -6.357 1.00 1.50 H new ATOM 0 HE3 LYS A 41 6.297 3.845 -6.635 1.00 1.50 H new ATOM 0 HZ1 LYS A 41 7.268 5.991 -6.207 1.00 1.86 H new ATOM 0 HZ2 LYS A 41 7.630 5.494 -7.790 1.00 1.86 H new ATOM 0 HZ3 LYS A 41 6.438 6.674 -7.521 1.00 1.86 H new ATOM 245 N GLU A 42 1.894 -0.209 -10.433 1.00 0.43 N ATOM 246 CA GLU A 42 1.185 -1.011 -11.393 1.00 0.38 C ATOM 247 C GLU A 42 -0.257 -1.261 -11.012 1.00 0.30 C ATOM 248 O GLU A 42 -1.131 -1.210 -11.881 1.00 0.35 O ATOM 249 CB GLU A 42 1.883 -2.344 -11.432 1.00 0.42 C ATOM 250 CG GLU A 42 2.991 -2.460 -12.444 1.00 0.74 C ATOM 251 CD GLU A 42 3.325 -3.912 -12.822 1.00 1.48 C ATOM 252 OE1 GLU A 42 4.427 -4.388 -12.449 1.00 1.83 O ATOM 253 OE2 GLU A 42 2.527 -4.565 -13.542 1.00 3.02 O ATOM 0 H GLU A 42 2.338 -0.776 -9.711 1.00 0.43 H new ATOM 0 HA GLU A 42 1.181 -0.484 -12.347 1.00 0.38 H new ATOM 0 HB2 GLU A 42 2.293 -2.550 -10.443 1.00 0.42 H new ATOM 0 HB3 GLU A 42 1.143 -3.117 -11.638 1.00 0.42 H new ATOM 0 HG2 GLU A 42 2.709 -1.914 -13.344 1.00 0.74 H new ATOM 0 HG3 GLU A 42 3.886 -1.981 -12.048 1.00 0.74 H new ATOM 260 N LYS A 43 -0.523 -1.525 -9.724 1.00 0.27 N ATOM 261 CA LYS A 43 -1.900 -1.714 -9.313 1.00 0.28 C ATOM 262 C LYS A 43 -2.663 -0.393 -9.265 1.00 0.30 C ATOM 263 O LYS A 43 -3.861 -0.387 -9.558 1.00 0.43 O ATOM 264 CB LYS A 43 -2.047 -2.514 -8.015 1.00 0.25 C ATOM 265 CG LYS A 43 -1.320 -3.854 -7.913 1.00 0.32 C ATOM 266 CD LYS A 43 -1.614 -4.771 -9.100 1.00 0.59 C ATOM 267 CE LYS A 43 -0.660 -5.966 -9.127 1.00 0.79 C ATOM 268 NZ LYS A 43 -0.839 -6.769 -10.356 1.00 1.29 N ATOM 0 H LYS A 43 0.174 -1.608 -8.984 1.00 0.27 H new ATOM 0 HA LYS A 43 -2.360 -2.329 -10.086 1.00 0.28 H new ATOM 0 HB2 LYS A 43 -1.704 -1.884 -7.194 1.00 0.25 H new ATOM 0 HB3 LYS A 43 -3.109 -2.697 -7.854 1.00 0.25 H new ATOM 0 HG2 LYS A 43 -0.246 -3.677 -7.852 1.00 0.32 H new ATOM 0 HG3 LYS A 43 -1.614 -4.354 -6.990 1.00 0.32 H new ATOM 0 HD2 LYS A 43 -2.643 -5.125 -9.043 1.00 0.59 H new ATOM 0 HD3 LYS A 43 -1.522 -4.208 -10.029 1.00 0.59 H new ATOM 0 HE2 LYS A 43 0.370 -5.613 -9.067 1.00 0.79 H new ATOM 0 HE3 LYS A 43 -0.834 -6.593 -8.252 1.00 0.79 H new ATOM 0 HZ1 LYS A 43 -0.178 -7.572 -10.345 1.00 1.29 H new ATOM 0 HZ2 LYS A 43 -1.815 -7.124 -10.399 1.00 1.29 H new ATOM 0 HZ3 LYS A 43 -0.649 -6.176 -11.189 1.00 1.29 H new ATOM 282 N PHE A 44 -1.959 0.710 -8.976 1.00 0.24 N ATOM 283 CA PHE A 44 -2.525 2.056 -8.884 1.00 0.26 C ATOM 284 C PHE A 44 -1.771 3.195 -9.615 1.00 0.39 C ATOM 285 O PHE A 44 -1.491 4.238 -9.018 1.00 0.41 O ATOM 286 CB PHE A 44 -2.787 2.396 -7.402 1.00 0.20 C ATOM 287 CG PHE A 44 -3.485 1.329 -6.582 1.00 0.25 C ATOM 288 CD1 PHE A 44 -4.887 1.242 -6.608 1.00 1.61 C ATOM 289 CD2 PHE A 44 -2.741 0.422 -5.799 1.00 1.38 C ATOM 290 CE1 PHE A 44 -5.544 0.250 -5.862 1.00 1.66 C ATOM 291 CE2 PHE A 44 -3.396 -0.578 -5.060 1.00 1.35 C ATOM 292 CZ PHE A 44 -4.798 -0.659 -5.093 1.00 0.34 C ATOM 0 H PHE A 44 -0.955 0.687 -8.796 1.00 0.24 H new ATOM 0 HA PHE A 44 -3.457 2.009 -9.448 1.00 0.26 H new ATOM 0 HB2 PHE A 44 -1.831 2.621 -6.928 1.00 0.20 H new ATOM 0 HB3 PHE A 44 -3.386 3.306 -7.360 1.00 0.20 H new ATOM 0 HD1 PHE A 44 -5.460 1.939 -7.202 1.00 1.61 H new ATOM 0 HD2 PHE A 44 -1.664 0.496 -5.767 1.00 1.38 H new ATOM 0 HE1 PHE A 44 -6.622 0.186 -5.879 1.00 1.66 H new ATOM 0 HE2 PHE A 44 -2.825 -1.280 -4.470 1.00 1.35 H new ATOM 0 HZ PHE A 44 -5.305 -1.424 -4.524 1.00 0.34 H new ATOM 302 N PRO A 45 -1.470 3.067 -10.921 1.00 0.59 N ATOM 303 CA PRO A 45 -0.792 4.103 -11.713 1.00 0.88 C ATOM 304 C PRO A 45 -1.559 5.424 -11.817 1.00 1.08 C ATOM 305 O PRO A 45 -0.943 6.475 -11.988 1.00 1.35 O ATOM 306 CB PRO A 45 -0.576 3.495 -13.109 1.00 0.92 C ATOM 307 CG PRO A 45 -1.558 2.329 -13.169 1.00 0.82 C ATOM 308 CD PRO A 45 -1.634 1.874 -11.721 1.00 0.59 C ATOM 0 HA PRO A 45 0.141 4.372 -11.217 1.00 0.88 H new ATOM 0 HB2 PRO A 45 -0.775 4.223 -13.895 1.00 0.92 H new ATOM 0 HB3 PRO A 45 0.452 3.157 -13.241 1.00 0.92 H new ATOM 0 HG2 PRO A 45 -2.532 2.640 -13.546 1.00 0.82 H new ATOM 0 HG3 PRO A 45 -1.202 1.534 -13.824 1.00 0.82 H new ATOM 0 HD2 PRO A 45 -2.589 1.392 -11.513 1.00 0.59 H new ATOM 0 HD3 PRO A 45 -0.855 1.145 -11.499 1.00 0.59 H new ATOM 316 N ARG A 46 -2.890 5.411 -11.702 1.00 1.01 N ATOM 317 CA ARG A 46 -3.739 6.599 -11.865 1.00 1.18 C ATOM 318 C ARG A 46 -4.024 7.359 -10.558 1.00 0.77 C ATOM 319 O ARG A 46 -4.621 8.440 -10.593 1.00 0.90 O ATOM 320 CB ARG A 46 -5.026 6.182 -12.589 1.00 1.55 C ATOM 321 CG ARG A 46 -4.824 5.444 -13.923 1.00 1.96 C ATOM 322 CD ARG A 46 -3.989 6.251 -14.925 1.00 3.10 C ATOM 323 NE ARG A 46 -4.047 5.657 -16.274 1.00 3.86 N ATOM 324 CZ ARG A 46 -4.311 6.286 -17.407 1.00 4.80 C ATOM 325 NH1 ARG A 46 -4.512 7.569 -17.467 1.00 5.33 N ATOM 326 NH2 ARG A 46 -4.388 5.640 -18.531 1.00 5.76 N ATOM 0 H ARG A 46 -3.417 4.564 -11.490 1.00 1.01 H new ATOM 0 HA ARG A 46 -3.189 7.322 -12.467 1.00 1.18 H new ATOM 0 HB2 ARG A 46 -5.606 5.542 -11.924 1.00 1.55 H new ATOM 0 HB3 ARG A 46 -5.624 7.074 -12.774 1.00 1.55 H new ATOM 0 HG2 ARG A 46 -4.334 4.489 -13.734 1.00 1.96 H new ATOM 0 HG3 ARG A 46 -5.797 5.223 -14.362 1.00 1.96 H new ATOM 0 HD2 ARG A 46 -4.354 7.278 -14.962 1.00 3.10 H new ATOM 0 HD3 ARG A 46 -2.953 6.292 -14.588 1.00 3.10 H new ATOM 0 HE ARG A 46 -3.864 4.656 -16.340 1.00 3.86 H new ATOM 0 HH11 ARG A 46 -4.469 8.132 -16.618 1.00 5.33 H new ATOM 0 HH12 ARG A 46 -4.713 8.012 -18.363 1.00 5.33 H new ATOM 0 HH21 ARG A 46 -4.244 4.630 -18.550 1.00 5.76 H new ATOM 0 HH22 ARG A 46 -4.593 6.142 -19.395 1.00 5.76 H new ATOM 340 N ALA A 47 -3.555 6.841 -9.424 1.00 0.40 N ATOM 341 CA ALA A 47 -3.651 7.448 -8.096 1.00 0.25 C ATOM 342 C ALA A 47 -3.077 8.879 -7.997 1.00 0.37 C ATOM 343 O ALA A 47 -2.112 9.232 -8.687 1.00 0.60 O ATOM 344 CB ALA A 47 -2.934 6.500 -7.136 1.00 0.32 C ATOM 0 H ALA A 47 -3.074 5.942 -9.405 1.00 0.40 H new ATOM 0 HA ALA A 47 -4.704 7.575 -7.846 1.00 0.25 H new ATOM 0 HB1 ALA A 47 -2.975 6.906 -6.125 1.00 0.32 H new ATOM 0 HB2 ALA A 47 -3.421 5.525 -7.156 1.00 0.32 H new ATOM 0 HB3 ALA A 47 -1.893 6.392 -7.441 1.00 0.32 H new ATOM 350 N THR A 48 -3.649 9.691 -7.104 1.00 0.28 N ATOM 351 CA THR A 48 -3.248 11.077 -6.807 1.00 0.34 C ATOM 352 C THR A 48 -2.410 11.194 -5.529 1.00 0.52 C ATOM 353 O THR A 48 -1.789 12.237 -5.307 1.00 0.91 O ATOM 354 CB THR A 48 -4.457 12.010 -6.733 1.00 0.35 C ATOM 355 OG1 THR A 48 -5.349 11.573 -5.741 1.00 0.53 O ATOM 356 CG2 THR A 48 -5.232 12.083 -8.044 1.00 0.43 C ATOM 0 H THR A 48 -4.443 9.389 -6.539 1.00 0.28 H new ATOM 0 HA THR A 48 -2.617 11.388 -7.639 1.00 0.34 H new ATOM 0 HB THR A 48 -4.058 12.998 -6.505 1.00 0.35 H new ATOM 0 HG1 THR A 48 -6.118 12.179 -5.702 1.00 0.53 H new ATOM 0 HG21 THR A 48 -6.078 12.760 -7.929 1.00 0.43 H new ATOM 0 HG22 THR A 48 -4.577 12.451 -8.834 1.00 0.43 H new ATOM 0 HG23 THR A 48 -5.595 11.090 -8.308 1.00 0.43 H new ATOM 364 N ALA A 49 -2.308 10.119 -4.738 1.00 0.32 N ATOM 365 CA ALA A 49 -1.152 9.834 -3.883 1.00 0.28 C ATOM 366 C ALA A 49 -0.747 8.349 -3.998 1.00 0.20 C ATOM 367 O ALA A 49 -1.628 7.496 -4.084 1.00 0.19 O ATOM 368 CB ALA A 49 -1.498 10.217 -2.439 1.00 0.34 C ATOM 0 H ALA A 49 -3.040 9.411 -4.674 1.00 0.32 H new ATOM 0 HA ALA A 49 -0.295 10.424 -4.207 1.00 0.28 H new ATOM 0 HB1 ALA A 49 -0.645 10.009 -1.793 1.00 0.34 H new ATOM 0 HB2 ALA A 49 -1.739 11.279 -2.392 1.00 0.34 H new ATOM 0 HB3 ALA A 49 -2.357 9.635 -2.104 1.00 0.34 H new ATOM 374 N ILE A 50 0.558 8.039 -3.991 1.00 0.22 N ATOM 375 CA ILE A 50 1.125 6.671 -3.914 1.00 0.27 C ATOM 376 C ILE A 50 2.533 6.698 -3.302 1.00 0.32 C ATOM 377 O ILE A 50 3.499 7.122 -3.943 1.00 0.38 O ATOM 378 CB ILE A 50 1.195 5.952 -5.296 1.00 0.37 C ATOM 379 CG1 ILE A 50 1.313 6.916 -6.503 1.00 0.48 C ATOM 380 CG2 ILE A 50 0.025 4.971 -5.450 1.00 0.34 C ATOM 381 CD1 ILE A 50 1.580 6.218 -7.842 1.00 0.74 C ATOM 0 H ILE A 50 1.281 8.757 -4.040 1.00 0.22 H new ATOM 0 HA ILE A 50 0.442 6.107 -3.278 1.00 0.27 H new ATOM 0 HB ILE A 50 2.127 5.386 -5.305 1.00 0.37 H new ATOM 0 HG12 ILE A 50 0.392 7.493 -6.584 1.00 0.48 H new ATOM 0 HG13 ILE A 50 2.117 7.626 -6.309 1.00 0.48 H new ATOM 0 HG21 ILE A 50 0.089 4.478 -6.420 1.00 0.34 H new ATOM 0 HG22 ILE A 50 0.071 4.223 -4.659 1.00 0.34 H new ATOM 0 HG23 ILE A 50 -0.917 5.515 -5.381 1.00 0.34 H new ATOM 0 HD11 ILE A 50 1.649 6.964 -8.634 1.00 0.74 H new ATOM 0 HD12 ILE A 50 2.517 5.664 -7.783 1.00 0.74 H new ATOM 0 HD13 ILE A 50 0.764 5.529 -8.062 1.00 0.74 H new ATOM 393 N LYS A 51 2.667 6.213 -2.062 1.00 0.32 N ATOM 394 CA LYS A 51 3.941 6.092 -1.335 1.00 0.42 C ATOM 395 C LYS A 51 3.918 5.000 -0.257 1.00 0.44 C ATOM 396 O LYS A 51 2.855 4.634 0.247 1.00 0.41 O ATOM 397 CB LYS A 51 4.330 7.458 -0.757 1.00 0.50 C ATOM 398 CG LYS A 51 3.276 8.087 0.168 1.00 0.50 C ATOM 399 CD LYS A 51 3.231 9.608 0.010 1.00 0.69 C ATOM 400 CE LYS A 51 2.593 10.019 -1.325 1.00 0.82 C ATOM 401 NZ LYS A 51 2.308 11.471 -1.365 1.00 1.13 N ATOM 0 H LYS A 51 1.869 5.883 -1.518 1.00 0.32 H new ATOM 0 HA LYS A 51 4.703 5.774 -2.047 1.00 0.42 H new ATOM 0 HB2 LYS A 51 5.262 7.351 -0.203 1.00 0.50 H new ATOM 0 HB3 LYS A 51 4.526 8.144 -1.581 1.00 0.50 H new ATOM 0 HG2 LYS A 51 2.296 7.667 -0.057 1.00 0.50 H new ATOM 0 HG3 LYS A 51 3.501 7.834 1.204 1.00 0.50 H new ATOM 0 HD2 LYS A 51 2.665 10.043 0.834 1.00 0.69 H new ATOM 0 HD3 LYS A 51 4.242 10.011 0.070 1.00 0.69 H new ATOM 0 HE2 LYS A 51 3.261 9.755 -2.145 1.00 0.82 H new ATOM 0 HE3 LYS A 51 1.669 9.461 -1.475 1.00 0.82 H new ATOM 0 HZ1 LYS A 51 1.878 11.715 -2.280 1.00 1.13 H new ATOM 0 HZ2 LYS A 51 1.652 11.717 -0.597 1.00 1.13 H new ATOM 0 HZ3 LYS A 51 3.194 12.002 -1.247 1.00 1.13 H new ATOM 415 N VAL A 52 5.107 4.507 0.090 1.00 0.49 N ATOM 416 CA VAL A 52 5.389 3.494 1.125 1.00 0.39 C ATOM 417 C VAL A 52 6.362 4.072 2.151 1.00 0.36 C ATOM 418 O VAL A 52 7.185 4.919 1.804 1.00 0.43 O ATOM 419 CB VAL A 52 5.994 2.213 0.499 1.00 0.35 C ATOM 420 CG1 VAL A 52 6.159 1.058 1.498 1.00 0.32 C ATOM 421 CG2 VAL A 52 5.139 1.673 -0.652 1.00 0.48 C ATOM 0 H VAL A 52 5.961 4.821 -0.371 1.00 0.49 H new ATOM 0 HA VAL A 52 4.451 3.227 1.612 1.00 0.39 H new ATOM 0 HB VAL A 52 6.973 2.536 0.146 1.00 0.35 H new ATOM 0 HG11 VAL A 52 6.588 0.195 0.989 1.00 0.32 H new ATOM 0 HG12 VAL A 52 6.821 1.368 2.307 1.00 0.32 H new ATOM 0 HG13 VAL A 52 5.185 0.790 1.909 1.00 0.32 H new ATOM 0 HG21 VAL A 52 5.603 0.775 -1.059 1.00 0.48 H new ATOM 0 HG22 VAL A 52 4.142 1.431 -0.283 1.00 0.48 H new ATOM 0 HG23 VAL A 52 5.063 2.428 -1.434 1.00 0.48 H new ATOM 431 N THR A 53 6.311 3.608 3.401 1.00 0.34 N ATOM 432 CA THR A 53 7.348 3.896 4.399 1.00 0.35 C ATOM 433 C THR A 53 7.650 2.645 5.196 1.00 0.29 C ATOM 434 O THR A 53 6.791 2.146 5.908 1.00 0.24 O ATOM 435 CB THR A 53 6.873 5.028 5.323 1.00 0.47 C ATOM 436 OG1 THR A 53 6.536 6.181 4.581 1.00 0.66 O ATOM 437 CG2 THR A 53 7.893 5.431 6.370 1.00 0.55 C ATOM 0 H THR A 53 5.552 3.023 3.751 1.00 0.34 H new ATOM 0 HA THR A 53 8.261 4.216 3.898 1.00 0.35 H new ATOM 0 HB THR A 53 6.001 4.622 5.835 1.00 0.47 H new ATOM 0 HG1 THR A 53 6.235 6.886 5.191 1.00 0.66 H new ATOM 0 HG21 THR A 53 7.486 6.235 6.984 1.00 0.55 H new ATOM 0 HG22 THR A 53 8.124 4.573 7.002 1.00 0.55 H new ATOM 0 HG23 THR A 53 8.803 5.775 5.878 1.00 0.55 H new ATOM 445 N ASP A 54 8.874 2.130 5.112 1.00 0.40 N ATOM 446 CA ASP A 54 9.323 1.111 6.060 1.00 0.35 C ATOM 447 C ASP A 54 9.398 1.727 7.460 1.00 0.38 C ATOM 448 O ASP A 54 9.924 2.822 7.668 1.00 0.53 O ATOM 449 CB ASP A 54 10.680 0.554 5.616 1.00 0.41 C ATOM 450 CG ASP A 54 11.196 -0.490 6.599 1.00 0.71 C ATOM 451 OD1 ASP A 54 11.100 -1.692 6.266 1.00 2.12 O ATOM 452 OD2 ASP A 54 11.712 -0.088 7.663 1.00 1.47 O ATOM 0 H ASP A 54 9.564 2.395 4.409 1.00 0.40 H new ATOM 0 HA ASP A 54 8.616 0.282 6.087 1.00 0.35 H new ATOM 0 HB2 ASP A 54 10.587 0.110 4.625 1.00 0.41 H new ATOM 0 HB3 ASP A 54 11.401 1.368 5.534 1.00 0.41 H new ATOM 457 N ILE A 55 8.843 1.001 8.420 1.00 0.31 N ATOM 458 CA ILE A 55 8.813 1.373 9.834 1.00 0.42 C ATOM 459 C ILE A 55 9.385 0.224 10.680 1.00 0.54 C ATOM 460 O ILE A 55 8.977 -0.005 11.819 1.00 0.61 O ATOM 461 CB ILE A 55 7.411 1.921 10.218 1.00 0.37 C ATOM 462 CG1 ILE A 55 6.269 0.912 9.946 1.00 0.27 C ATOM 463 CG2 ILE A 55 7.164 3.259 9.488 1.00 0.44 C ATOM 464 CD1 ILE A 55 4.851 1.511 9.935 1.00 0.27 C ATOM 0 H ILE A 55 8.386 0.108 8.234 1.00 0.31 H new ATOM 0 HA ILE A 55 9.473 2.213 10.053 1.00 0.42 H new ATOM 0 HB ILE A 55 7.405 2.087 11.295 1.00 0.37 H new ATOM 0 HG12 ILE A 55 6.451 0.433 8.984 1.00 0.27 H new ATOM 0 HG13 ILE A 55 6.309 0.130 10.704 1.00 0.27 H new ATOM 0 HG21 ILE A 55 6.180 3.644 9.757 1.00 0.44 H new ATOM 0 HG22 ILE A 55 7.928 3.979 9.780 1.00 0.44 H new ATOM 0 HG23 ILE A 55 7.209 3.099 8.411 1.00 0.44 H new ATOM 0 HD11 ILE A 55 4.125 0.723 9.736 1.00 0.27 H new ATOM 0 HD12 ILE A 55 4.640 1.963 10.904 1.00 0.27 H new ATOM 0 HD13 ILE A 55 4.783 2.271 9.157 1.00 0.27 H new ATOM 476 N SER A 56 10.349 -0.513 10.111 1.00 0.62 N ATOM 477 CA SER A 56 10.896 -1.779 10.609 1.00 0.66 C ATOM 478 C SER A 56 12.386 -1.960 10.295 1.00 0.67 C ATOM 479 O SER A 56 12.834 -3.036 9.919 1.00 0.58 O ATOM 480 CB SER A 56 10.001 -2.921 10.134 1.00 0.65 C ATOM 481 OG SER A 56 10.316 -4.150 10.760 1.00 1.27 O ATOM 0 H SER A 56 10.793 -0.223 9.240 1.00 0.62 H new ATOM 0 HA SER A 56 10.880 -1.776 11.699 1.00 0.66 H new ATOM 0 HB2 SER A 56 8.959 -2.670 10.335 1.00 0.65 H new ATOM 0 HB3 SER A 56 10.099 -3.031 9.054 1.00 0.65 H new ATOM 0 HG SER A 56 9.555 -4.445 11.302 1.00 1.27 H new ATOM 487 N GLY A 57 13.209 -0.934 10.520 1.00 1.03 N ATOM 488 CA GLY A 57 14.654 -0.978 10.254 1.00 1.13 C ATOM 489 C GLY A 57 15.407 -2.198 10.824 1.00 1.10 C ATOM 490 O GLY A 57 16.342 -2.701 10.192 1.00 1.43 O ATOM 0 H GLY A 57 12.892 -0.040 10.895 1.00 1.03 H new ATOM 0 HA2 GLY A 57 14.806 -0.953 9.175 1.00 1.13 H new ATOM 0 HA3 GLY A 57 15.106 -0.074 10.661 1.00 1.13 H new ATOM 494 N GLY A 58 14.970 -2.741 11.967 1.00 1.20 N ATOM 495 CA GLY A 58 15.548 -3.940 12.589 1.00 1.33 C ATOM 496 C GLY A 58 15.163 -5.290 11.954 1.00 1.28 C ATOM 497 O GLY A 58 15.802 -6.296 12.275 1.00 1.49 O ATOM 0 H GLY A 58 14.190 -2.352 12.496 1.00 1.20 H new ATOM 0 HA2 GLY A 58 16.634 -3.848 12.566 1.00 1.33 H new ATOM 0 HA3 GLY A 58 15.252 -3.958 13.638 1.00 1.33 H new ATOM 501 N CYS A 59 14.156 -5.350 11.071 1.00 1.12 N ATOM 502 CA CYS A 59 13.617 -6.608 10.517 1.00 1.16 C ATOM 503 C CYS A 59 13.093 -6.494 9.071 1.00 1.05 C ATOM 504 O CYS A 59 13.347 -7.362 8.230 1.00 1.40 O ATOM 505 CB CYS A 59 12.459 -7.054 11.432 1.00 1.23 C ATOM 506 SG CYS A 59 12.175 -8.841 11.269 1.00 1.51 S ATOM 0 H CYS A 59 13.685 -4.518 10.715 1.00 1.12 H new ATOM 0 HA CYS A 59 14.436 -7.326 10.482 1.00 1.16 H new ATOM 0 HB2 CYS A 59 12.691 -6.809 12.468 1.00 1.23 H new ATOM 0 HB3 CYS A 59 11.551 -6.510 11.172 1.00 1.23 H new ATOM 0 HG CYS A 59 11.198 -9.198 12.048 1.00 1.51 H new ATOM 512 N GLY A 60 12.351 -5.424 8.801 1.00 0.69 N ATOM 513 CA GLY A 60 11.537 -5.147 7.623 1.00 0.59 C ATOM 514 C GLY A 60 10.243 -5.972 7.598 1.00 0.71 C ATOM 515 O GLY A 60 9.921 -6.628 6.602 1.00 0.93 O ATOM 0 H GLY A 60 12.300 -4.654 9.468 1.00 0.69 H new ATOM 0 HA2 GLY A 60 11.289 -4.086 7.598 1.00 0.59 H new ATOM 0 HA3 GLY A 60 12.118 -5.360 6.725 1.00 0.59 H new ATOM 519 N ALA A 61 9.531 -5.990 8.728 1.00 0.75 N ATOM 520 CA ALA A 61 8.217 -6.616 8.897 1.00 0.90 C ATOM 521 C ALA A 61 7.025 -5.643 8.741 1.00 0.70 C ATOM 522 O ALA A 61 5.947 -6.062 8.311 1.00 0.78 O ATOM 523 CB ALA A 61 8.214 -7.310 10.264 1.00 1.19 C ATOM 0 H ALA A 61 9.868 -5.551 9.585 1.00 0.75 H new ATOM 0 HA ALA A 61 8.069 -7.336 8.092 1.00 0.90 H new ATOM 0 HB1 ALA A 61 7.249 -7.789 10.427 1.00 1.19 H new ATOM 0 HB2 ALA A 61 9.002 -8.063 10.292 1.00 1.19 H new ATOM 0 HB3 ALA A 61 8.389 -6.572 11.047 1.00 1.19 H new ATOM 529 N MET A 62 7.192 -4.357 9.068 1.00 0.62 N ATOM 530 CA MET A 62 6.149 -3.328 9.016 1.00 0.39 C ATOM 531 C MET A 62 6.393 -2.258 7.960 1.00 0.32 C ATOM 532 O MET A 62 7.506 -1.746 7.824 1.00 0.33 O ATOM 533 CB MET A 62 6.028 -2.588 10.348 1.00 0.50 C ATOM 534 CG MET A 62 5.615 -3.443 11.531 1.00 0.66 C ATOM 535 SD MET A 62 6.971 -4.268 12.394 1.00 1.87 S ATOM 536 CE MET A 62 6.809 -3.360 13.943 1.00 1.09 C ATOM 0 H MET A 62 8.089 -3.992 9.387 1.00 0.62 H new ATOM 0 HA MET A 62 5.243 -3.882 8.772 1.00 0.39 H new ATOM 0 HB2 MET A 62 6.987 -2.123 10.575 1.00 0.50 H new ATOM 0 HB3 MET A 62 5.303 -1.783 10.232 1.00 0.50 H new ATOM 0 HG2 MET A 62 5.081 -2.815 12.244 1.00 0.66 H new ATOM 0 HG3 MET A 62 4.912 -4.200 11.184 1.00 0.66 H new ATOM 0 HE1 MET A 62 7.563 -3.708 14.649 1.00 1.09 H new ATOM 0 HE2 MET A 62 6.950 -2.295 13.757 1.00 1.09 H new ATOM 0 HE3 MET A 62 5.816 -3.527 14.361 1.00 1.09 H new ATOM 546 N TYR A 63 5.298 -1.831 7.328 1.00 0.30 N ATOM 547 CA TYR A 63 5.284 -0.710 6.397 1.00 0.30 C ATOM 548 C TYR A 63 4.009 0.127 6.496 1.00 0.34 C ATOM 549 O TYR A 63 2.897 -0.382 6.595 1.00 0.42 O ATOM 550 CB TYR A 63 5.412 -1.196 4.952 1.00 0.36 C ATOM 551 CG TYR A 63 6.665 -1.983 4.613 1.00 0.36 C ATOM 552 CD1 TYR A 63 6.702 -3.371 4.859 1.00 1.88 C ATOM 553 CD2 TYR A 63 7.806 -1.332 4.104 1.00 1.72 C ATOM 554 CE1 TYR A 63 7.883 -4.106 4.638 1.00 1.84 C ATOM 555 CE2 TYR A 63 8.992 -2.057 3.914 1.00 1.76 C ATOM 556 CZ TYR A 63 9.038 -3.441 4.178 1.00 0.33 C ATOM 557 OH TYR A 63 10.197 -4.131 4.006 1.00 0.37 O ATOM 0 H TYR A 63 4.383 -2.264 7.453 1.00 0.30 H new ATOM 0 HA TYR A 63 6.136 -0.090 6.674 1.00 0.30 H new ATOM 0 HB2 TYR A 63 4.546 -1.817 4.722 1.00 0.36 H new ATOM 0 HB3 TYR A 63 5.365 -0.328 4.294 1.00 0.36 H new ATOM 0 HD1 TYR A 63 5.817 -3.875 5.220 1.00 1.88 H new ATOM 0 HD2 TYR A 63 7.768 -0.280 3.861 1.00 1.72 H new ATOM 0 HE1 TYR A 63 7.904 -5.170 4.819 1.00 1.84 H new ATOM 0 HE2 TYR A 63 9.878 -1.550 3.562 1.00 1.76 H new ATOM 0 HH TYR A 63 10.940 -3.501 3.901 1.00 0.37 H new ATOM 567 N GLU A 64 4.176 1.426 6.354 1.00 0.33 N ATOM 568 CA GLU A 64 3.129 2.393 6.066 1.00 0.44 C ATOM 569 C GLU A 64 2.869 2.433 4.552 1.00 0.61 C ATOM 570 O GLU A 64 3.821 2.387 3.777 1.00 0.87 O ATOM 571 CB GLU A 64 3.579 3.762 6.611 1.00 0.57 C ATOM 572 CG GLU A 64 2.437 4.486 7.305 1.00 0.58 C ATOM 573 CD GLU A 64 2.931 5.661 8.158 1.00 0.92 C ATOM 574 OE1 GLU A 64 2.853 5.579 9.410 1.00 2.32 O ATOM 575 OE2 GLU A 64 3.379 6.685 7.590 1.00 1.09 O ATOM 0 H GLU A 64 5.094 1.862 6.441 1.00 0.33 H new ATOM 0 HA GLU A 64 2.192 2.115 6.548 1.00 0.44 H new ATOM 0 HB2 GLU A 64 4.403 3.623 7.311 1.00 0.57 H new ATOM 0 HB3 GLU A 64 3.956 4.375 5.792 1.00 0.57 H new ATOM 0 HG2 GLU A 64 1.733 4.852 6.557 1.00 0.58 H new ATOM 0 HG3 GLU A 64 1.894 3.783 7.937 1.00 0.58 H new ATOM 582 N ILE A 65 1.614 2.534 4.106 1.00 0.49 N ATOM 583 CA ILE A 65 1.263 2.732 2.685 1.00 0.45 C ATOM 584 C ILE A 65 0.170 3.796 2.581 1.00 0.36 C ATOM 585 O ILE A 65 -0.858 3.674 3.242 1.00 0.32 O ATOM 586 CB ILE A 65 0.815 1.413 2.008 1.00 0.47 C ATOM 587 CG1 ILE A 65 1.955 0.373 1.997 1.00 0.57 C ATOM 588 CG2 ILE A 65 0.338 1.692 0.568 1.00 0.44 C ATOM 589 CD1 ILE A 65 1.559 -1.009 1.461 1.00 0.67 C ATOM 0 H ILE A 65 0.802 2.481 4.721 1.00 0.49 H new ATOM 0 HA ILE A 65 2.154 3.069 2.154 1.00 0.45 H new ATOM 0 HB ILE A 65 -0.011 1.001 2.587 1.00 0.47 H new ATOM 0 HG12 ILE A 65 2.775 0.760 1.393 1.00 0.57 H new ATOM 0 HG13 ILE A 65 2.334 0.259 3.013 1.00 0.57 H new ATOM 0 HG21 ILE A 65 0.025 0.758 0.101 1.00 0.44 H new ATOM 0 HG22 ILE A 65 -0.503 2.385 0.591 1.00 0.44 H new ATOM 0 HG23 ILE A 65 1.154 2.130 -0.007 1.00 0.44 H new ATOM 0 HD11 ILE A 65 2.423 -1.672 1.491 1.00 0.67 H new ATOM 0 HD12 ILE A 65 0.762 -1.424 2.078 1.00 0.67 H new ATOM 0 HD13 ILE A 65 1.210 -0.914 0.433 1.00 0.67 H new ATOM 601 N LYS A 66 0.358 4.803 1.722 1.00 0.34 N ATOM 602 CA LYS A 66 -0.571 5.930 1.535 1.00 0.22 C ATOM 603 C LYS A 66 -0.938 6.057 0.059 1.00 0.17 C ATOM 604 O LYS A 66 -0.065 6.322 -0.772 1.00 0.23 O ATOM 605 CB LYS A 66 0.050 7.215 2.123 1.00 0.41 C ATOM 606 CG LYS A 66 -0.055 7.283 3.659 1.00 0.91 C ATOM 607 CD LYS A 66 0.961 8.258 4.272 1.00 1.46 C ATOM 608 CE LYS A 66 0.847 8.267 5.804 1.00 2.10 C ATOM 609 NZ LYS A 66 1.846 9.176 6.412 1.00 2.73 N ATOM 0 H LYS A 66 1.180 4.861 1.121 1.00 0.34 H new ATOM 0 HA LYS A 66 -1.502 5.754 2.074 1.00 0.22 H new ATOM 0 HB2 LYS A 66 1.099 7.271 1.833 1.00 0.41 H new ATOM 0 HB3 LYS A 66 -0.447 8.083 1.691 1.00 0.41 H new ATOM 0 HG2 LYS A 66 -1.063 7.589 3.938 1.00 0.91 H new ATOM 0 HG3 LYS A 66 0.103 6.288 4.076 1.00 0.91 H new ATOM 0 HD2 LYS A 66 1.971 7.971 3.979 1.00 1.46 H new ATOM 0 HD3 LYS A 66 0.790 9.262 3.883 1.00 1.46 H new ATOM 0 HE2 LYS A 66 -0.156 8.579 6.094 1.00 2.10 H new ATOM 0 HE3 LYS A 66 0.990 7.257 6.188 1.00 2.10 H new ATOM 0 HZ1 LYS A 66 2.559 8.617 6.923 1.00 2.73 H new ATOM 0 HZ2 LYS A 66 2.311 9.730 5.665 1.00 2.73 H new ATOM 0 HZ3 LYS A 66 1.371 9.820 7.076 1.00 2.73 H new ATOM 623 N ILE A 67 -2.213 5.808 -0.256 1.00 0.15 N ATOM 624 CA ILE A 67 -2.793 5.830 -1.595 1.00 0.16 C ATOM 625 C ILE A 67 -3.998 6.790 -1.607 1.00 0.19 C ATOM 626 O ILE A 67 -4.600 7.051 -0.568 1.00 0.22 O ATOM 627 CB ILE A 67 -3.153 4.413 -2.104 1.00 0.18 C ATOM 628 CG1 ILE A 67 -2.062 3.390 -1.703 1.00 0.18 C ATOM 629 CG2 ILE A 67 -3.368 4.438 -3.626 1.00 0.22 C ATOM 630 CD1 ILE A 67 -1.869 2.166 -2.601 1.00 0.23 C ATOM 0 H ILE A 67 -2.902 5.573 0.458 1.00 0.15 H new ATOM 0 HA ILE A 67 -2.047 6.202 -2.297 1.00 0.16 H new ATOM 0 HB ILE A 67 -4.084 4.097 -1.634 1.00 0.18 H new ATOM 0 HG12 ILE A 67 -1.110 3.919 -1.648 1.00 0.18 H new ATOM 0 HG13 ILE A 67 -2.288 3.036 -0.697 1.00 0.18 H new ATOM 0 HG21 ILE A 67 -3.621 3.437 -3.974 1.00 0.22 H new ATOM 0 HG22 ILE A 67 -4.181 5.122 -3.867 1.00 0.22 H new ATOM 0 HG23 ILE A 67 -2.454 4.773 -4.117 1.00 0.22 H new ATOM 0 HD11 ILE A 67 -1.073 1.540 -2.197 1.00 0.23 H new ATOM 0 HD12 ILE A 67 -2.796 1.594 -2.641 1.00 0.23 H new ATOM 0 HD13 ILE A 67 -1.600 2.491 -3.606 1.00 0.23 H new ATOM 642 N GLU A 68 -4.382 7.297 -2.771 1.00 0.21 N ATOM 643 CA GLU A 68 -5.637 8.020 -3.030 1.00 0.23 C ATOM 644 C GLU A 68 -5.920 7.923 -4.530 1.00 0.25 C ATOM 645 O GLU A 68 -5.008 8.137 -5.319 1.00 0.27 O ATOM 646 CB GLU A 68 -5.432 9.467 -2.576 1.00 0.27 C ATOM 647 CG GLU A 68 -6.639 10.415 -2.722 1.00 0.43 C ATOM 648 CD GLU A 68 -6.520 11.716 -1.898 1.00 0.66 C ATOM 649 OE1 GLU A 68 -5.393 12.196 -1.627 1.00 1.68 O ATOM 650 OE2 GLU A 68 -7.572 12.307 -1.529 1.00 1.84 O ATOM 0 H GLU A 68 -3.803 7.215 -3.607 1.00 0.21 H new ATOM 0 HA GLU A 68 -6.488 7.605 -2.491 1.00 0.23 H new ATOM 0 HB2 GLU A 68 -5.133 9.456 -1.528 1.00 0.27 H new ATOM 0 HB3 GLU A 68 -4.599 9.886 -3.141 1.00 0.27 H new ATOM 0 HG2 GLU A 68 -6.760 10.673 -3.774 1.00 0.43 H new ATOM 0 HG3 GLU A 68 -7.542 9.886 -2.418 1.00 0.43 H new ATOM 657 N SER A 69 -7.119 7.519 -4.962 1.00 0.26 N ATOM 658 CA SER A 69 -7.385 7.236 -6.387 1.00 0.27 C ATOM 659 C SER A 69 -8.860 7.263 -6.733 1.00 0.26 C ATOM 660 O SER A 69 -9.687 6.806 -5.952 1.00 0.24 O ATOM 661 CB SER A 69 -6.873 5.841 -6.764 1.00 0.28 C ATOM 662 OG SER A 69 -6.942 5.664 -8.168 1.00 0.35 O ATOM 0 H SER A 69 -7.923 7.379 -4.351 1.00 0.26 H new ATOM 0 HA SER A 69 -6.869 8.023 -6.938 1.00 0.27 H new ATOM 0 HB2 SER A 69 -5.845 5.717 -6.423 1.00 0.28 H new ATOM 0 HB3 SER A 69 -7.469 5.078 -6.263 1.00 0.28 H new ATOM 0 HG SER A 69 -7.402 4.823 -8.369 1.00 0.35 H new ATOM 668 N GLU A 70 -9.174 7.726 -7.943 1.00 0.30 N ATOM 669 CA GLU A 70 -10.525 7.920 -8.493 1.00 0.35 C ATOM 670 C GLU A 70 -11.382 6.638 -8.558 1.00 0.39 C ATOM 671 O GLU A 70 -12.601 6.682 -8.713 1.00 0.58 O ATOM 672 CB GLU A 70 -10.343 8.493 -9.908 1.00 0.48 C ATOM 673 CG GLU A 70 -11.265 9.665 -10.215 1.00 1.53 C ATOM 674 CD GLU A 70 -12.649 9.252 -10.722 1.00 2.57 C ATOM 675 OE1 GLU A 70 -13.673 9.560 -10.064 1.00 3.69 O ATOM 676 OE2 GLU A 70 -12.752 8.699 -11.841 1.00 3.40 O ATOM 0 H GLU A 70 -8.450 7.994 -8.610 1.00 0.30 H new ATOM 0 HA GLU A 70 -11.070 8.588 -7.826 1.00 0.35 H new ATOM 0 HB2 GLU A 70 -9.309 8.814 -10.031 1.00 0.48 H new ATOM 0 HB3 GLU A 70 -10.520 7.702 -10.637 1.00 0.48 H new ATOM 0 HG2 GLU A 70 -11.384 10.266 -9.314 1.00 1.53 H new ATOM 0 HG3 GLU A 70 -10.791 10.301 -10.962 1.00 1.53 H new ATOM 683 N GLU A 71 -10.733 5.480 -8.455 1.00 0.33 N ATOM 684 CA GLU A 71 -11.357 4.150 -8.364 1.00 0.34 C ATOM 685 C GLU A 71 -11.936 3.796 -6.984 1.00 0.34 C ATOM 686 O GLU A 71 -12.765 2.893 -6.875 1.00 0.42 O ATOM 687 CB GLU A 71 -10.345 3.085 -8.810 1.00 0.37 C ATOM 688 CG GLU A 71 -9.285 2.784 -7.741 1.00 0.32 C ATOM 689 CD GLU A 71 -7.986 2.308 -8.401 1.00 0.36 C ATOM 690 OE1 GLU A 71 -7.776 1.080 -8.525 1.00 1.53 O ATOM 691 OE2 GLU A 71 -7.194 3.171 -8.863 1.00 1.73 O ATOM 0 H GLU A 71 -9.714 5.435 -8.431 1.00 0.33 H new ATOM 0 HA GLU A 71 -12.220 4.175 -9.030 1.00 0.34 H new ATOM 0 HB2 GLU A 71 -10.877 2.166 -9.056 1.00 0.37 H new ATOM 0 HB3 GLU A 71 -9.850 3.420 -9.721 1.00 0.37 H new ATOM 0 HG2 GLU A 71 -9.093 3.678 -7.147 1.00 0.32 H new ATOM 0 HG3 GLU A 71 -9.655 2.020 -7.057 1.00 0.32 H new ATOM 698 N PHE A 72 -11.508 4.461 -5.905 1.00 0.29 N ATOM 699 CA PHE A 72 -11.796 4.012 -4.536 1.00 0.26 C ATOM 700 C PHE A 72 -13.199 4.384 -4.013 1.00 0.30 C ATOM 701 O PHE A 72 -13.506 4.138 -2.844 1.00 0.37 O ATOM 702 CB PHE A 72 -10.668 4.498 -3.612 1.00 0.25 C ATOM 703 CG PHE A 72 -9.433 3.618 -3.525 1.00 0.24 C ATOM 704 CD1 PHE A 72 -8.159 4.204 -3.625 1.00 1.67 C ATOM 705 CD2 PHE A 72 -9.539 2.235 -3.276 1.00 1.51 C ATOM 706 CE1 PHE A 72 -7.003 3.420 -3.496 1.00 1.67 C ATOM 707 CE2 PHE A 72 -8.381 1.449 -3.144 1.00 1.51 C ATOM 708 CZ PHE A 72 -7.114 2.041 -3.269 1.00 0.22 C ATOM 0 H PHE A 72 -10.957 5.318 -5.953 1.00 0.29 H new ATOM 0 HA PHE A 72 -11.822 2.922 -4.547 1.00 0.26 H new ATOM 0 HB2 PHE A 72 -10.358 5.488 -3.945 1.00 0.25 H new ATOM 0 HB3 PHE A 72 -11.076 4.613 -2.608 1.00 0.25 H new ATOM 0 HD1 PHE A 72 -8.070 5.266 -3.802 1.00 1.67 H new ATOM 0 HD2 PHE A 72 -10.513 1.777 -3.186 1.00 1.51 H new ATOM 0 HE1 PHE A 72 -6.028 3.878 -3.572 1.00 1.67 H new ATOM 0 HE2 PHE A 72 -8.466 0.391 -2.947 1.00 1.51 H new ATOM 0 HZ PHE A 72 -6.224 1.434 -3.190 1.00 0.22 H new ATOM 718 N LYS A 73 -14.060 4.963 -4.859 1.00 0.36 N ATOM 719 CA LYS A 73 -15.363 5.529 -4.471 1.00 0.46 C ATOM 720 C LYS A 73 -16.438 4.492 -4.143 1.00 0.55 C ATOM 721 O LYS A 73 -17.028 4.569 -3.065 1.00 0.93 O ATOM 722 CB LYS A 73 -15.853 6.554 -5.509 1.00 0.56 C ATOM 723 CG LYS A 73 -15.779 6.041 -6.953 1.00 0.59 C ATOM 724 CD LYS A 73 -16.322 7.070 -7.938 1.00 1.15 C ATOM 725 CE LYS A 73 -15.882 6.667 -9.345 1.00 1.46 C ATOM 726 NZ LYS A 73 -15.836 7.836 -10.245 1.00 2.97 N ATOM 0 H LYS A 73 -13.868 5.054 -5.857 1.00 0.36 H new ATOM 0 HA LYS A 73 -15.185 6.046 -3.528 1.00 0.46 H new ATOM 0 HB2 LYS A 73 -16.883 6.827 -5.281 1.00 0.56 H new ATOM 0 HB3 LYS A 73 -15.256 7.462 -5.423 1.00 0.56 H new ATOM 0 HG2 LYS A 73 -14.745 5.805 -7.204 1.00 0.59 H new ATOM 0 HG3 LYS A 73 -16.348 5.115 -7.041 1.00 0.59 H new ATOM 0 HD2 LYS A 73 -17.409 7.115 -7.879 1.00 1.15 H new ATOM 0 HD3 LYS A 73 -15.948 8.064 -7.693 1.00 1.15 H new ATOM 0 HE2 LYS A 73 -14.898 6.199 -9.301 1.00 1.46 H new ATOM 0 HE3 LYS A 73 -16.571 5.923 -9.745 1.00 1.46 H new ATOM 0 HZ1 LYS A 73 -15.855 7.514 -11.234 1.00 2.97 H new ATOM 0 HZ2 LYS A 73 -16.658 8.446 -10.064 1.00 2.97 H new ATOM 0 HZ3 LYS A 73 -14.962 8.373 -10.072 1.00 2.97 H new ATOM 740 N GLU A 74 -16.668 3.486 -4.993 1.00 0.52 N ATOM 741 CA GLU A 74 -17.725 2.479 -4.777 1.00 0.66 C ATOM 742 C GLU A 74 -17.325 1.352 -3.791 1.00 0.69 C ATOM 743 O GLU A 74 -17.834 0.228 -3.836 1.00 1.16 O ATOM 744 CB GLU A 74 -18.350 2.035 -6.117 1.00 0.87 C ATOM 745 CG GLU A 74 -17.601 0.976 -6.952 1.00 2.09 C ATOM 746 CD GLU A 74 -16.434 1.499 -7.794 1.00 3.10 C ATOM 747 OE1 GLU A 74 -15.748 0.659 -8.428 1.00 4.08 O ATOM 748 OE2 GLU A 74 -16.200 2.730 -7.844 1.00 4.06 O ATOM 0 H GLU A 74 -16.132 3.343 -5.849 1.00 0.52 H new ATOM 0 HA GLU A 74 -18.542 2.956 -4.235 1.00 0.66 H new ATOM 0 HB2 GLU A 74 -19.348 1.650 -5.908 1.00 0.87 H new ATOM 0 HB3 GLU A 74 -18.474 2.923 -6.738 1.00 0.87 H new ATOM 0 HG2 GLU A 74 -17.223 0.208 -6.277 1.00 2.09 H new ATOM 0 HG3 GLU A 74 -18.316 0.491 -7.617 1.00 2.09 H new ATOM 755 N LYS A 75 -16.382 1.663 -2.892 1.00 0.41 N ATOM 756 CA LYS A 75 -15.787 0.780 -1.884 1.00 0.37 C ATOM 757 C LYS A 75 -16.052 1.304 -0.481 1.00 0.45 C ATOM 758 O LYS A 75 -15.899 2.500 -0.224 1.00 0.54 O ATOM 759 CB LYS A 75 -14.263 0.688 -2.108 1.00 0.31 C ATOM 760 CG LYS A 75 -13.840 0.222 -3.505 1.00 0.33 C ATOM 761 CD LYS A 75 -14.205 -1.237 -3.811 1.00 0.45 C ATOM 762 CE LYS A 75 -14.430 -1.330 -5.321 1.00 0.69 C ATOM 763 NZ LYS A 75 -14.779 -2.686 -5.794 1.00 1.23 N ATOM 0 H LYS A 75 -15.989 2.603 -2.848 1.00 0.41 H new ATOM 0 HA LYS A 75 -16.240 -0.206 -1.984 1.00 0.37 H new ATOM 0 HB2 LYS A 75 -13.824 1.668 -1.920 1.00 0.31 H new ATOM 0 HB3 LYS A 75 -13.843 0.004 -1.371 1.00 0.31 H new ATOM 0 HG2 LYS A 75 -14.307 0.867 -4.249 1.00 0.33 H new ATOM 0 HG3 LYS A 75 -12.762 0.346 -3.608 1.00 0.33 H new ATOM 0 HD2 LYS A 75 -13.406 -1.909 -3.497 1.00 0.45 H new ATOM 0 HD3 LYS A 75 -15.102 -1.533 -3.268 1.00 0.45 H new ATOM 0 HE2 LYS A 75 -15.227 -0.642 -5.602 1.00 0.69 H new ATOM 0 HE3 LYS A 75 -13.527 -0.999 -5.834 1.00 0.69 H new ATOM 0 HZ1 LYS A 75 -14.916 -2.670 -6.825 1.00 1.23 H new ATOM 0 HZ2 LYS A 75 -14.010 -3.345 -5.557 1.00 1.23 H new ATOM 0 HZ3 LYS A 75 -15.657 -2.999 -5.333 1.00 1.23 H new ATOM 777 N ARG A 76 -16.321 0.392 0.457 1.00 0.47 N ATOM 778 CA ARG A 76 -16.155 0.644 1.871 1.00 0.50 C ATOM 779 C ARG A 76 -14.683 0.802 2.234 1.00 0.44 C ATOM 780 O ARG A 76 -13.822 0.319 1.503 1.00 0.34 O ATOM 781 CB ARG A 76 -16.697 -0.536 2.663 1.00 0.57 C ATOM 782 CG ARG A 76 -18.088 -1.087 2.309 1.00 0.77 C ATOM 783 CD ARG A 76 -18.702 -1.675 3.582 1.00 1.34 C ATOM 784 NE ARG A 76 -20.006 -2.316 3.363 1.00 1.71 N ATOM 785 CZ ARG A 76 -20.771 -2.808 4.321 1.00 2.65 C ATOM 786 NH1 ARG A 76 -20.464 -2.744 5.584 1.00 3.55 N ATOM 787 NH2 ARG A 76 -21.883 -3.408 4.032 1.00 3.11 N ATOM 0 H ARG A 76 -16.662 -0.545 0.244 1.00 0.47 H new ATOM 0 HA ARG A 76 -16.692 1.562 2.109 1.00 0.50 H new ATOM 0 HB2 ARG A 76 -15.983 -1.354 2.567 1.00 0.57 H new ATOM 0 HB3 ARG A 76 -16.713 -0.249 3.714 1.00 0.57 H new ATOM 0 HG2 ARG A 76 -18.722 -0.295 1.911 1.00 0.77 H new ATOM 0 HG3 ARG A 76 -18.010 -1.851 1.536 1.00 0.77 H new ATOM 0 HD2 ARG A 76 -18.013 -2.407 4.004 1.00 1.34 H new ATOM 0 HD3 ARG A 76 -18.816 -0.882 4.321 1.00 1.34 H new ATOM 0 HE ARG A 76 -20.344 -2.386 2.403 1.00 1.71 H new ATOM 0 HH11 ARG A 76 -19.595 -2.297 5.876 1.00 3.55 H new ATOM 0 HH12 ARG A 76 -21.093 -3.141 6.282 1.00 3.55 H new ATOM 0 HH21 ARG A 76 -22.173 -3.503 3.059 1.00 3.11 H new ATOM 0 HH22 ARG A 76 -22.468 -3.785 4.778 1.00 3.11 H new ATOM 801 N THR A 77 -14.402 1.310 3.425 1.00 0.52 N ATOM 802 CA THR A 77 -13.058 1.356 4.022 1.00 0.51 C ATOM 803 C THR A 77 -12.286 0.039 3.941 1.00 0.43 C ATOM 804 O THR A 77 -11.194 -0.010 3.378 1.00 0.37 O ATOM 805 CB THR A 77 -13.216 1.802 5.472 1.00 0.64 C ATOM 806 OG1 THR A 77 -13.714 3.121 5.478 1.00 0.79 O ATOM 807 CG2 THR A 77 -11.929 1.802 6.297 1.00 0.63 C ATOM 0 H THR A 77 -15.118 1.716 4.027 1.00 0.52 H new ATOM 0 HA THR A 77 -12.458 2.060 3.445 1.00 0.51 H new ATOM 0 HB THR A 77 -13.885 1.075 5.932 1.00 0.64 H new ATOM 0 HG1 THR A 77 -13.824 3.425 6.403 1.00 0.79 H new ATOM 0 HG21 THR A 77 -12.147 2.134 7.312 1.00 0.63 H new ATOM 0 HG22 THR A 77 -11.515 0.794 6.326 1.00 0.63 H new ATOM 0 HG23 THR A 77 -11.205 2.478 5.842 1.00 0.63 H new ATOM 815 N VAL A 78 -12.882 -1.054 4.412 1.00 0.44 N ATOM 816 CA VAL A 78 -12.290 -2.403 4.316 1.00 0.42 C ATOM 817 C VAL A 78 -12.066 -2.847 2.863 1.00 0.34 C ATOM 818 O VAL A 78 -11.028 -3.429 2.544 1.00 0.35 O ATOM 819 CB VAL A 78 -13.164 -3.400 5.095 1.00 0.50 C ATOM 820 CG1 VAL A 78 -14.570 -3.509 4.494 1.00 0.47 C ATOM 821 CG2 VAL A 78 -12.528 -4.790 5.193 1.00 0.63 C ATOM 0 H VAL A 78 -13.791 -1.038 4.874 1.00 0.44 H new ATOM 0 HA VAL A 78 -11.298 -2.374 4.767 1.00 0.42 H new ATOM 0 HB VAL A 78 -13.244 -3.000 6.106 1.00 0.50 H new ATOM 0 HG11 VAL A 78 -15.158 -4.223 5.071 1.00 0.47 H new ATOM 0 HG12 VAL A 78 -15.054 -2.533 4.522 1.00 0.47 H new ATOM 0 HG13 VAL A 78 -14.499 -3.849 3.461 1.00 0.47 H new ATOM 0 HG21 VAL A 78 -13.187 -5.453 5.753 1.00 0.63 H new ATOM 0 HG22 VAL A 78 -12.375 -5.191 4.191 1.00 0.63 H new ATOM 0 HG23 VAL A 78 -11.568 -4.716 5.705 1.00 0.63 H new ATOM 831 N GLN A 79 -12.987 -2.507 1.954 1.00 0.32 N ATOM 832 CA GLN A 79 -12.860 -2.873 0.538 1.00 0.29 C ATOM 833 C GLN A 79 -11.809 -2.026 -0.198 1.00 0.27 C ATOM 834 O GLN A 79 -11.194 -2.536 -1.136 1.00 0.40 O ATOM 835 CB GLN A 79 -14.221 -2.849 -0.182 1.00 0.35 C ATOM 836 CG GLN A 79 -15.247 -3.811 0.429 1.00 0.53 C ATOM 837 CD GLN A 79 -15.971 -4.657 -0.614 1.00 0.78 C ATOM 838 OE1 GLN A 79 -15.640 -5.814 -0.839 1.00 1.14 O ATOM 839 NE2 GLN A 79 -16.967 -4.142 -1.296 1.00 0.85 N ATOM 0 H GLN A 79 -13.831 -1.978 2.174 1.00 0.32 H new ATOM 0 HA GLN A 79 -12.499 -3.901 0.515 1.00 0.29 H new ATOM 0 HB2 GLN A 79 -14.621 -1.836 -0.154 1.00 0.35 H new ATOM 0 HB3 GLN A 79 -14.074 -3.104 -1.231 1.00 0.35 H new ATOM 0 HG2 GLN A 79 -14.742 -4.470 1.136 1.00 0.53 H new ATOM 0 HG3 GLN A 79 -15.981 -3.238 0.996 1.00 0.53 H new ATOM 0 HE21 GLN A 79 -17.259 -3.180 -1.124 1.00 0.85 H new ATOM 0 HE22 GLN A 79 -17.449 -4.704 -1.998 1.00 0.85 H new ATOM 848 N GLN A 80 -11.553 -0.785 0.246 1.00 0.20 N ATOM 849 CA GLN A 80 -10.399 0.019 -0.169 1.00 0.22 C ATOM 850 C GLN A 80 -9.100 -0.656 0.292 1.00 0.23 C ATOM 851 O GLN A 80 -8.266 -0.984 -0.552 1.00 0.25 O ATOM 852 CB GLN A 80 -10.468 1.464 0.376 1.00 0.25 C ATOM 853 CG GLN A 80 -11.598 2.341 -0.196 1.00 0.26 C ATOM 854 CD GLN A 80 -11.583 3.779 0.348 1.00 0.33 C ATOM 855 OE1 GLN A 80 -10.864 4.129 1.280 1.00 0.32 O ATOM 856 NE2 GLN A 80 -12.366 4.674 -0.211 1.00 0.65 N ATOM 0 H GLN A 80 -12.155 -0.306 0.916 1.00 0.20 H new ATOM 0 HA GLN A 80 -10.416 0.081 -1.257 1.00 0.22 H new ATOM 0 HB2 GLN A 80 -10.581 1.419 1.459 1.00 0.25 H new ATOM 0 HB3 GLN A 80 -9.515 1.954 0.175 1.00 0.25 H new ATOM 0 HG2 GLN A 80 -11.513 2.369 -1.282 1.00 0.26 H new ATOM 0 HG3 GLN A 80 -12.559 1.882 0.036 1.00 0.26 H new ATOM 0 HE21 GLN A 80 -12.972 4.408 -0.987 1.00 0.65 H new ATOM 0 HE22 GLN A 80 -12.367 5.635 0.131 1.00 0.65 H new ATOM 865 N HIS A 81 -8.950 -0.932 1.598 1.00 0.25 N ATOM 866 CA HIS A 81 -7.758 -1.582 2.163 1.00 0.26 C ATOM 867 C HIS A 81 -7.418 -2.895 1.447 1.00 0.26 C ATOM 868 O HIS A 81 -6.274 -3.075 1.028 1.00 0.26 O ATOM 869 CB HIS A 81 -7.946 -1.844 3.669 1.00 0.29 C ATOM 870 CG HIS A 81 -7.990 -0.611 4.535 1.00 0.33 C ATOM 871 ND1 HIS A 81 -8.758 -0.450 5.667 1.00 0.43 N ATOM 872 CD2 HIS A 81 -7.217 0.514 4.410 1.00 0.36 C ATOM 873 CE1 HIS A 81 -8.481 0.753 6.191 1.00 0.49 C ATOM 874 NE2 HIS A 81 -7.536 1.379 5.465 1.00 0.44 N ATOM 0 H HIS A 81 -9.659 -0.708 2.296 1.00 0.25 H new ATOM 0 HA HIS A 81 -6.924 -0.896 2.014 1.00 0.26 H new ATOM 0 HB2 HIS A 81 -8.872 -2.402 3.812 1.00 0.29 H new ATOM 0 HB3 HIS A 81 -7.133 -2.482 4.015 1.00 0.29 H new ATOM 0 HD2 HIS A 81 -6.489 0.701 3.634 1.00 0.36 H new ATOM 0 HE1 HIS A 81 -8.951 1.163 7.073 1.00 0.49 H new ATOM 0 HE2 HIS A 81 -7.133 2.298 5.646 1.00 0.44 H new ATOM 882 N GLN A 82 -8.398 -3.781 1.241 1.00 0.27 N ATOM 883 CA GLN A 82 -8.229 -5.055 0.542 1.00 0.28 C ATOM 884 C GLN A 82 -7.577 -4.905 -0.843 1.00 0.30 C ATOM 885 O GLN A 82 -6.685 -5.690 -1.156 1.00 0.31 O ATOM 886 CB GLN A 82 -9.586 -5.777 0.484 1.00 0.36 C ATOM 887 CG GLN A 82 -9.663 -6.975 -0.479 1.00 0.42 C ATOM 888 CD GLN A 82 -8.579 -8.045 -0.345 1.00 0.79 C ATOM 889 OE1 GLN A 82 -7.830 -8.130 0.624 1.00 1.38 O ATOM 890 NE2 GLN A 82 -8.461 -8.897 -1.339 1.00 0.80 N ATOM 0 H GLN A 82 -9.353 -3.626 1.564 1.00 0.27 H new ATOM 0 HA GLN A 82 -7.525 -5.667 1.106 1.00 0.28 H new ATOM 0 HB2 GLN A 82 -9.836 -6.124 1.487 1.00 0.36 H new ATOM 0 HB3 GLN A 82 -10.350 -5.054 0.197 1.00 0.36 H new ATOM 0 HG2 GLN A 82 -10.632 -7.456 -0.344 1.00 0.42 H new ATOM 0 HG3 GLN A 82 -9.636 -6.592 -1.499 1.00 0.42 H new ATOM 0 HE21 GLN A 82 -9.082 -8.829 -2.145 1.00 0.80 H new ATOM 0 HE22 GLN A 82 -7.749 -9.626 -1.304 1.00 0.80 H new ATOM 899 N MET A 83 -7.921 -3.888 -1.646 1.00 0.31 N ATOM 900 CA MET A 83 -7.298 -3.719 -2.975 1.00 0.31 C ATOM 901 C MET A 83 -5.787 -3.449 -2.852 1.00 0.30 C ATOM 902 O MET A 83 -4.985 -3.952 -3.639 1.00 0.35 O ATOM 903 CB MET A 83 -7.967 -2.600 -3.803 1.00 0.29 C ATOM 904 CG MET A 83 -9.502 -2.552 -3.723 1.00 0.47 C ATOM 905 SD MET A 83 -10.414 -2.282 -5.272 1.00 1.00 S ATOM 906 CE MET A 83 -9.882 -0.613 -5.732 1.00 0.68 C ATOM 0 H MET A 83 -8.615 -3.179 -1.408 1.00 0.31 H new ATOM 0 HA MET A 83 -7.449 -4.659 -3.506 1.00 0.31 H new ATOM 0 HB2 MET A 83 -7.572 -1.640 -3.471 1.00 0.29 H new ATOM 0 HB3 MET A 83 -7.678 -2.720 -4.847 1.00 0.29 H new ATOM 0 HG2 MET A 83 -9.846 -3.491 -3.289 1.00 0.47 H new ATOM 0 HG3 MET A 83 -9.778 -1.760 -3.027 1.00 0.47 H new ATOM 0 HE1 MET A 83 -10.142 -0.422 -6.773 1.00 0.68 H new ATOM 0 HE2 MET A 83 -10.380 0.117 -5.094 1.00 0.68 H new ATOM 0 HE3 MET A 83 -8.803 -0.528 -5.606 1.00 0.68 H new ATOM 916 N VAL A 84 -5.390 -2.678 -1.833 1.00 0.24 N ATOM 917 CA VAL A 84 -3.990 -2.319 -1.533 1.00 0.21 C ATOM 918 C VAL A 84 -3.237 -3.479 -0.870 1.00 0.22 C ATOM 919 O VAL A 84 -2.045 -3.645 -1.096 1.00 0.26 O ATOM 920 CB VAL A 84 -3.928 -1.074 -0.621 1.00 0.19 C ATOM 921 CG1 VAL A 84 -2.546 -0.416 -0.626 1.00 0.19 C ATOM 922 CG2 VAL A 84 -4.919 0.018 -1.013 1.00 0.22 C ATOM 0 H VAL A 84 -6.051 -2.272 -1.171 1.00 0.24 H new ATOM 0 HA VAL A 84 -3.506 -2.095 -2.484 1.00 0.21 H new ATOM 0 HB VAL A 84 -4.175 -1.467 0.365 1.00 0.19 H new ATOM 0 HG11 VAL A 84 -2.555 0.454 0.030 1.00 0.19 H new ATOM 0 HG12 VAL A 84 -1.802 -1.130 -0.272 1.00 0.19 H new ATOM 0 HG13 VAL A 84 -2.296 -0.103 -1.640 1.00 0.19 H new ATOM 0 HG21 VAL A 84 -4.820 0.862 -0.330 1.00 0.22 H new ATOM 0 HG22 VAL A 84 -4.712 0.349 -2.031 1.00 0.22 H new ATOM 0 HG23 VAL A 84 -5.934 -0.375 -0.959 1.00 0.22 H new ATOM 932 N ASN A 85 -3.936 -4.317 -0.098 1.00 0.23 N ATOM 933 CA ASN A 85 -3.421 -5.548 0.510 1.00 0.22 C ATOM 934 C ASN A 85 -3.111 -6.594 -0.584 1.00 0.27 C ATOM 935 O ASN A 85 -2.001 -7.121 -0.643 1.00 0.29 O ATOM 936 CB ASN A 85 -4.456 -6.052 1.544 1.00 0.26 C ATOM 937 CG ASN A 85 -4.341 -5.444 2.931 1.00 0.32 C ATOM 938 OD1 ASN A 85 -3.924 -6.070 3.895 1.00 0.47 O ATOM 939 ND2 ASN A 85 -4.756 -4.217 3.081 1.00 0.29 N ATOM 0 H ASN A 85 -4.916 -4.149 0.130 1.00 0.23 H new ATOM 0 HA ASN A 85 -2.482 -5.361 1.031 1.00 0.22 H new ATOM 0 HB2 ASN A 85 -5.456 -5.851 1.159 1.00 0.26 H new ATOM 0 HB3 ASN A 85 -4.360 -7.134 1.631 1.00 0.26 H new ATOM 0 HD21 ASN A 85 -4.733 -3.780 4.002 1.00 0.29 H new ATOM 0 HD22 ASN A 85 -5.104 -3.694 2.277 1.00 0.29 H new ATOM 946 N GLN A 86 -4.031 -6.832 -1.525 1.00 0.30 N ATOM 947 CA GLN A 86 -3.853 -7.776 -2.634 1.00 0.36 C ATOM 948 C GLN A 86 -2.683 -7.405 -3.565 1.00 0.30 C ATOM 949 O GLN A 86 -2.055 -8.284 -4.158 1.00 0.35 O ATOM 950 CB GLN A 86 -5.179 -7.821 -3.420 1.00 0.46 C ATOM 951 CG GLN A 86 -5.517 -9.215 -3.953 1.00 0.84 C ATOM 952 CD GLN A 86 -4.575 -9.685 -5.056 1.00 1.91 C ATOM 953 OE1 GLN A 86 -4.395 -9.041 -6.084 1.00 3.62 O ATOM 954 NE2 GLN A 86 -3.949 -10.831 -4.915 1.00 1.82 N ATOM 0 H GLN A 86 -4.938 -6.365 -1.537 1.00 0.30 H new ATOM 0 HA GLN A 86 -3.599 -8.754 -2.224 1.00 0.36 H new ATOM 0 HB2 GLN A 86 -5.988 -7.480 -2.774 1.00 0.46 H new ATOM 0 HB3 GLN A 86 -5.122 -7.123 -4.256 1.00 0.46 H new ATOM 0 HG2 GLN A 86 -5.485 -9.928 -3.130 1.00 0.84 H new ATOM 0 HG3 GLN A 86 -6.538 -9.213 -4.334 1.00 0.84 H new ATOM 0 HE21 GLN A 86 -4.083 -11.384 -4.069 1.00 1.82 H new ATOM 0 HE22 GLN A 86 -3.329 -11.167 -5.652 1.00 1.82 H new ATOM 963 N ALA A 87 -2.348 -6.113 -3.657 1.00 0.26 N ATOM 964 CA ALA A 87 -1.307 -5.587 -4.534 1.00 0.25 C ATOM 965 C ALA A 87 0.069 -6.189 -4.233 1.00 0.28 C ATOM 966 O ALA A 87 0.843 -6.441 -5.155 1.00 0.37 O ATOM 967 CB ALA A 87 -1.272 -4.062 -4.379 1.00 0.25 C ATOM 0 H ALA A 87 -2.809 -5.388 -3.107 1.00 0.26 H new ATOM 0 HA ALA A 87 -1.545 -5.863 -5.561 1.00 0.25 H new ATOM 0 HB1 ALA A 87 -0.499 -3.648 -5.027 1.00 0.25 H new ATOM 0 HB2 ALA A 87 -2.240 -3.646 -4.657 1.00 0.25 H new ATOM 0 HB3 ALA A 87 -1.051 -3.807 -3.343 1.00 0.25 H new ATOM 973 N LEU A 88 0.358 -6.452 -2.956 1.00 0.27 N ATOM 974 CA LEU A 88 1.645 -6.991 -2.513 1.00 0.31 C ATOM 975 C LEU A 88 1.533 -8.302 -1.732 1.00 0.36 C ATOM 976 O LEU A 88 2.565 -8.910 -1.475 1.00 0.43 O ATOM 977 CB LEU A 88 2.470 -5.880 -1.842 1.00 0.35 C ATOM 978 CG LEU A 88 2.193 -5.456 -0.382 1.00 0.36 C ATOM 979 CD1 LEU A 88 0.723 -5.352 0.004 1.00 0.43 C ATOM 980 CD2 LEU A 88 2.903 -6.371 0.605 1.00 0.30 C ATOM 0 H LEU A 88 -0.301 -6.295 -2.194 1.00 0.27 H new ATOM 0 HA LEU A 88 2.211 -7.309 -3.389 1.00 0.31 H new ATOM 0 HB2 LEU A 88 3.516 -6.183 -1.894 1.00 0.35 H new ATOM 0 HB3 LEU A 88 2.366 -4.988 -2.459 1.00 0.35 H new ATOM 0 HG LEU A 88 2.593 -4.444 -0.328 1.00 0.36 H new ATOM 0 HD11 LEU A 88 0.641 -5.048 1.048 1.00 0.43 H new ATOM 0 HD12 LEU A 88 0.232 -4.612 -0.629 1.00 0.43 H new ATOM 0 HD13 LEU A 88 0.242 -6.321 -0.130 1.00 0.43 H new ATOM 0 HD21 LEU A 88 2.688 -6.045 1.623 1.00 0.30 H new ATOM 0 HD22 LEU A 88 2.553 -7.394 0.469 1.00 0.30 H new ATOM 0 HD23 LEU A 88 3.978 -6.330 0.431 1.00 0.30 H new ATOM 992 N LYS A 89 0.316 -8.805 -1.467 1.00 0.37 N ATOM 993 CA LYS A 89 0.058 -10.078 -0.777 1.00 0.44 C ATOM 994 C LYS A 89 0.863 -11.236 -1.353 1.00 0.52 C ATOM 995 O LYS A 89 1.287 -12.139 -0.633 1.00 0.65 O ATOM 996 CB LYS A 89 -1.454 -10.399 -0.852 1.00 0.47 C ATOM 997 CG LYS A 89 -1.735 -11.854 -0.432 1.00 0.55 C ATOM 998 CD LYS A 89 -3.188 -12.197 -0.077 1.00 0.78 C ATOM 999 CE LYS A 89 -4.058 -12.307 -1.333 1.00 2.37 C ATOM 1000 NZ LYS A 89 -5.251 -13.160 -1.121 1.00 2.79 N ATOM 0 H LYS A 89 -0.541 -8.322 -1.736 1.00 0.37 H new ATOM 0 HA LYS A 89 0.374 -9.960 0.259 1.00 0.44 H new ATOM 0 HB2 LYS A 89 -2.006 -9.718 -0.205 1.00 0.47 H new ATOM 0 HB3 LYS A 89 -1.814 -10.235 -1.868 1.00 0.47 H new ATOM 0 HG2 LYS A 89 -1.418 -12.510 -1.243 1.00 0.55 H new ATOM 0 HG3 LYS A 89 -1.109 -12.087 0.430 1.00 0.55 H new ATOM 0 HD2 LYS A 89 -3.218 -13.138 0.472 1.00 0.78 H new ATOM 0 HD3 LYS A 89 -3.594 -11.430 0.583 1.00 0.78 H new ATOM 0 HE2 LYS A 89 -4.377 -11.311 -1.639 1.00 2.37 H new ATOM 0 HE3 LYS A 89 -3.463 -12.716 -2.149 1.00 2.37 H new ATOM 0 HZ1 LYS A 89 -5.807 -13.203 -1.999 1.00 2.79 H new ATOM 0 HZ2 LYS A 89 -4.949 -14.119 -0.855 1.00 2.79 H new ATOM 0 HZ3 LYS A 89 -5.835 -12.757 -0.361 1.00 2.79 H new ATOM 1014 N GLU A 90 1.030 -11.253 -2.669 1.00 0.55 N ATOM 1015 CA GLU A 90 1.645 -12.363 -3.356 1.00 0.71 C ATOM 1016 C GLU A 90 3.191 -12.342 -3.220 1.00 0.72 C ATOM 1017 O GLU A 90 3.878 -13.329 -3.490 1.00 0.92 O ATOM 1018 CB GLU A 90 1.157 -12.272 -4.803 1.00 0.79 C ATOM 1019 CG GLU A 90 -0.272 -12.816 -4.985 1.00 1.09 C ATOM 1020 CD GLU A 90 -0.811 -12.603 -6.406 1.00 1.35 C ATOM 1021 OE1 GLU A 90 -1.868 -11.935 -6.566 1.00 2.62 O ATOM 1022 OE2 GLU A 90 -0.205 -13.113 -7.380 1.00 1.92 O ATOM 0 H GLU A 90 0.740 -10.493 -3.284 1.00 0.55 H new ATOM 0 HA GLU A 90 1.360 -13.321 -2.921 1.00 0.71 H new ATOM 0 HB2 GLU A 90 1.189 -11.232 -5.128 1.00 0.79 H new ATOM 0 HB3 GLU A 90 1.838 -12.829 -5.447 1.00 0.79 H new ATOM 0 HG2 GLU A 90 -0.283 -13.881 -4.753 1.00 1.09 H new ATOM 0 HG3 GLU A 90 -0.936 -12.327 -4.272 1.00 1.09 H new ATOM 1029 N GLU A 91 3.728 -11.216 -2.746 1.00 0.61 N ATOM 1030 CA GLU A 91 5.135 -10.834 -2.661 1.00 0.65 C ATOM 1031 C GLU A 91 5.611 -10.827 -1.190 1.00 0.60 C ATOM 1032 O GLU A 91 6.591 -11.495 -0.842 1.00 0.68 O ATOM 1033 CB GLU A 91 5.200 -9.454 -3.346 1.00 0.79 C ATOM 1034 CG GLU A 91 6.556 -8.785 -3.480 1.00 0.82 C ATOM 1035 CD GLU A 91 7.527 -9.631 -4.310 1.00 1.52 C ATOM 1036 OE1 GLU A 91 7.452 -9.637 -5.563 1.00 1.90 O ATOM 1037 OE2 GLU A 91 8.365 -10.323 -3.687 1.00 3.14 O ATOM 0 H GLU A 91 3.128 -10.478 -2.377 1.00 0.61 H new ATOM 0 HA GLU A 91 5.809 -11.535 -3.154 1.00 0.65 H new ATOM 0 HB2 GLU A 91 4.779 -9.558 -4.346 1.00 0.79 H new ATOM 0 HB3 GLU A 91 4.547 -8.777 -2.795 1.00 0.79 H new ATOM 0 HG2 GLU A 91 6.435 -7.808 -3.947 1.00 0.82 H new ATOM 0 HG3 GLU A 91 6.977 -8.615 -2.489 1.00 0.82 H new ATOM 1044 N ILE A 92 4.869 -10.143 -0.312 1.00 0.57 N ATOM 1045 CA ILE A 92 4.911 -10.217 1.153 1.00 0.64 C ATOM 1046 C ILE A 92 3.464 -10.415 1.623 1.00 0.68 C ATOM 1047 O ILE A 92 2.619 -9.587 1.310 1.00 0.88 O ATOM 1048 CB ILE A 92 5.440 -8.896 1.772 1.00 0.72 C ATOM 1049 CG1 ILE A 92 6.458 -8.106 0.919 1.00 1.20 C ATOM 1050 CG2 ILE A 92 5.934 -9.161 3.205 1.00 0.71 C ATOM 1051 CD1 ILE A 92 7.881 -8.663 0.888 1.00 1.38 C ATOM 0 H ILE A 92 4.170 -9.472 -0.631 1.00 0.57 H new ATOM 0 HA ILE A 92 5.572 -11.027 1.460 1.00 0.64 H new ATOM 0 HB ILE A 92 4.590 -8.214 1.798 1.00 0.72 H new ATOM 0 HG12 ILE A 92 6.085 -8.058 -0.104 1.00 1.20 H new ATOM 0 HG13 ILE A 92 6.498 -7.082 1.292 1.00 1.20 H new ATOM 0 HG21 ILE A 92 6.305 -8.233 3.639 1.00 0.71 H new ATOM 0 HG22 ILE A 92 5.110 -9.540 3.810 1.00 0.71 H new ATOM 0 HG23 ILE A 92 6.737 -9.898 3.183 1.00 0.71 H new ATOM 0 HD11 ILE A 92 8.506 -8.029 0.260 1.00 1.38 H new ATOM 0 HD12 ILE A 92 8.286 -8.684 1.900 1.00 1.38 H new ATOM 0 HD13 ILE A 92 7.867 -9.675 0.482 1.00 1.38 H new ATOM 1063 N LYS A 93 3.124 -11.456 2.384 1.00 0.60 N ATOM 1064 CA LYS A 93 1.742 -11.676 2.810 1.00 0.57 C ATOM 1065 C LYS A 93 1.410 -11.159 4.215 1.00 0.56 C ATOM 1066 O LYS A 93 0.260 -11.189 4.645 1.00 0.55 O ATOM 1067 CB LYS A 93 1.447 -13.163 2.663 1.00 0.73 C ATOM 1068 CG LYS A 93 2.323 -14.088 3.519 1.00 1.29 C ATOM 1069 CD LYS A 93 1.831 -15.539 3.521 1.00 1.37 C ATOM 1070 CE LYS A 93 0.478 -15.671 4.222 1.00 2.76 C ATOM 1071 NZ LYS A 93 0.000 -17.069 4.249 1.00 3.23 N ATOM 0 H LYS A 93 3.785 -12.158 2.717 1.00 0.60 H new ATOM 0 HA LYS A 93 1.092 -11.082 2.168 1.00 0.57 H new ATOM 0 HB2 LYS A 93 0.402 -13.337 2.920 1.00 0.73 H new ATOM 0 HB3 LYS A 93 1.568 -13.440 1.616 1.00 0.73 H new ATOM 0 HG2 LYS A 93 3.347 -14.057 3.147 1.00 1.29 H new ATOM 0 HG3 LYS A 93 2.344 -13.715 4.543 1.00 1.29 H new ATOM 0 HD2 LYS A 93 1.747 -15.897 2.495 1.00 1.37 H new ATOM 0 HD3 LYS A 93 2.564 -16.172 4.021 1.00 1.37 H new ATOM 0 HE2 LYS A 93 0.561 -15.297 5.242 1.00 2.76 H new ATOM 0 HE3 LYS A 93 -0.256 -15.047 3.712 1.00 2.76 H new ATOM 0 HZ1 LYS A 93 -0.920 -17.112 4.733 1.00 3.23 H new ATOM 0 HZ2 LYS A 93 -0.104 -17.419 3.275 1.00 3.23 H new ATOM 0 HZ3 LYS A 93 0.687 -17.661 4.758 1.00 3.23 H new ATOM 1085 N GLU A 94 2.418 -10.745 4.970 1.00 0.65 N ATOM 1086 CA GLU A 94 2.406 -10.481 6.394 1.00 0.70 C ATOM 1087 C GLU A 94 1.852 -9.090 6.780 1.00 0.59 C ATOM 1088 O GLU A 94 2.470 -8.336 7.543 1.00 0.72 O ATOM 1089 CB GLU A 94 3.843 -10.741 6.830 1.00 0.99 C ATOM 1090 CG GLU A 94 4.216 -12.229 6.833 1.00 1.80 C ATOM 1091 CD GLU A 94 5.700 -12.420 7.136 1.00 1.90 C ATOM 1092 OE1 GLU A 94 6.485 -12.684 6.196 1.00 2.76 O ATOM 1093 OE2 GLU A 94 6.098 -12.295 8.322 1.00 2.70 O ATOM 0 H GLU A 94 3.338 -10.572 4.565 1.00 0.65 H new ATOM 0 HA GLU A 94 1.705 -11.127 6.923 1.00 0.70 H new ATOM 0 HB2 GLU A 94 4.520 -10.205 6.165 1.00 0.99 H new ATOM 0 HB3 GLU A 94 3.991 -10.334 7.830 1.00 0.99 H new ATOM 0 HG2 GLU A 94 3.618 -12.756 7.577 1.00 1.80 H new ATOM 0 HG3 GLU A 94 3.979 -12.669 5.864 1.00 1.80 H new ATOM 1100 N MET A 95 0.667 -8.740 6.262 1.00 0.50 N ATOM 1101 CA MET A 95 0.022 -7.428 6.446 1.00 0.54 C ATOM 1102 C MET A 95 -0.386 -7.101 7.894 1.00 0.53 C ATOM 1103 O MET A 95 -0.782 -5.967 8.163 1.00 0.70 O ATOM 1104 CB MET A 95 -1.138 -7.216 5.447 1.00 0.57 C ATOM 1105 CG MET A 95 -0.640 -6.839 4.043 1.00 0.68 C ATOM 1106 SD MET A 95 0.154 -8.147 3.079 1.00 1.07 S ATOM 1107 CE MET A 95 -1.301 -9.127 2.628 1.00 1.31 C ATOM 0 H MET A 95 0.114 -9.377 5.688 1.00 0.50 H new ATOM 0 HA MET A 95 0.800 -6.700 6.218 1.00 0.54 H new ATOM 0 HB2 MET A 95 -1.733 -8.127 5.386 1.00 0.57 H new ATOM 0 HB3 MET A 95 -1.796 -6.431 5.819 1.00 0.57 H new ATOM 0 HG2 MET A 95 -1.489 -6.464 3.471 1.00 0.68 H new ATOM 0 HG3 MET A 95 0.066 -6.015 4.143 1.00 0.68 H new ATOM 0 HE1 MET A 95 -0.984 -10.028 2.102 1.00 1.31 H new ATOM 0 HE2 MET A 95 -1.846 -9.406 3.530 1.00 1.31 H new ATOM 0 HE3 MET A 95 -1.950 -8.538 1.980 1.00 1.31 H new ATOM 1117 N HIS A 96 -0.182 -8.008 8.854 1.00 0.45 N ATOM 1118 CA HIS A 96 -0.242 -7.699 10.290 1.00 0.43 C ATOM 1119 C HIS A 96 0.836 -6.701 10.771 1.00 0.57 C ATOM 1120 O HIS A 96 0.690 -6.106 11.838 1.00 0.86 O ATOM 1121 CB HIS A 96 -0.224 -9.009 11.093 1.00 0.63 C ATOM 1122 CG HIS A 96 0.956 -9.910 10.817 1.00 1.81 C ATOM 1123 ND1 HIS A 96 0.964 -10.989 9.964 1.00 3.79 N ATOM 1124 CD2 HIS A 96 2.182 -9.869 11.420 1.00 1.85 C ATOM 1125 CE1 HIS A 96 2.157 -11.598 10.065 1.00 4.63 C ATOM 1126 NE2 HIS A 96 2.948 -10.941 10.933 1.00 3.44 N ATOM 0 H HIS A 96 0.031 -8.986 8.657 1.00 0.45 H new ATOM 0 HA HIS A 96 -1.182 -7.176 10.469 1.00 0.43 H new ATOM 0 HB2 HIS A 96 -0.236 -8.767 12.156 1.00 0.63 H new ATOM 0 HB3 HIS A 96 -1.140 -9.560 10.881 1.00 0.63 H new ATOM 0 HD2 HIS A 96 2.506 -9.138 12.146 1.00 1.85 H new ATOM 0 HE1 HIS A 96 2.441 -12.489 9.526 1.00 4.63 H new ATOM 0 HE2 HIS A 96 3.908 -11.174 11.186 1.00 3.44 H new ATOM 1134 N GLY A 97 1.880 -6.445 9.973 1.00 0.49 N ATOM 1135 CA GLY A 97 2.824 -5.330 10.185 1.00 0.53 C ATOM 1136 C GLY A 97 2.461 -4.038 9.436 1.00 0.50 C ATOM 1137 O GLY A 97 2.970 -2.965 9.758 1.00 0.54 O ATOM 0 H GLY A 97 2.099 -7.009 9.152 1.00 0.49 H new ATOM 0 HA2 GLY A 97 2.878 -5.114 11.252 1.00 0.53 H new ATOM 0 HA3 GLY A 97 3.819 -5.648 9.874 1.00 0.53 H new ATOM 1141 N LEU A 98 1.594 -4.118 8.424 1.00 0.49 N ATOM 1142 CA LEU A 98 1.304 -3.021 7.495 1.00 0.48 C ATOM 1143 C LEU A 98 0.168 -2.119 7.983 1.00 0.50 C ATOM 1144 O LEU A 98 -0.778 -2.564 8.638 1.00 0.81 O ATOM 1145 CB LEU A 98 1.092 -3.549 6.071 1.00 0.52 C ATOM 1146 CG LEU A 98 2.456 -3.792 5.395 1.00 0.61 C ATOM 1147 CD1 LEU A 98 3.046 -5.173 5.628 1.00 1.59 C ATOM 1148 CD2 LEU A 98 2.337 -3.556 3.905 1.00 1.04 C ATOM 0 H LEU A 98 1.062 -4.965 8.222 1.00 0.49 H new ATOM 0 HA LEU A 98 2.181 -2.375 7.465 1.00 0.48 H new ATOM 0 HB2 LEU A 98 0.519 -4.476 6.099 1.00 0.52 H new ATOM 0 HB3 LEU A 98 0.511 -2.833 5.491 1.00 0.52 H new ATOM 0 HG LEU A 98 3.140 -3.084 5.862 1.00 0.61 H new ATOM 0 HD11 LEU A 98 4.004 -5.251 5.115 1.00 1.59 H new ATOM 0 HD12 LEU A 98 3.193 -5.330 6.697 1.00 1.59 H new ATOM 0 HD13 LEU A 98 2.364 -5.930 5.240 1.00 1.59 H new ATOM 0 HD21 LEU A 98 3.303 -3.729 3.431 1.00 1.04 H new ATOM 0 HD22 LEU A 98 1.600 -4.241 3.486 1.00 1.04 H new ATOM 0 HD23 LEU A 98 2.022 -2.528 3.723 1.00 1.04 H new ATOM 1160 N ARG A 99 0.298 -0.836 7.649 1.00 0.39 N ATOM 1161 CA ARG A 99 -0.560 0.279 8.079 1.00 0.39 C ATOM 1162 C ARG A 99 -0.965 1.125 6.871 1.00 0.34 C ATOM 1163 O ARG A 99 -0.176 1.925 6.371 1.00 0.34 O ATOM 1164 CB ARG A 99 0.184 1.090 9.145 1.00 0.42 C ATOM 1165 CG ARG A 99 -0.779 1.972 9.952 1.00 0.46 C ATOM 1166 CD ARG A 99 0.055 2.999 10.710 1.00 0.59 C ATOM 1167 NE ARG A 99 -0.718 3.743 11.723 1.00 1.41 N ATOM 1168 CZ ARG A 99 -0.640 3.562 13.027 1.00 2.09 C ATOM 1169 NH1 ARG A 99 -0.027 2.549 13.561 1.00 3.13 N ATOM 1170 NH2 ARG A 99 -1.184 4.414 13.837 1.00 2.88 N ATOM 0 H ARG A 99 1.049 -0.523 7.034 1.00 0.39 H new ATOM 0 HA ARG A 99 -1.483 -0.094 8.523 1.00 0.39 H new ATOM 0 HB2 ARG A 99 0.710 0.413 9.818 1.00 0.42 H new ATOM 0 HB3 ARG A 99 0.939 1.715 8.668 1.00 0.42 H new ATOM 0 HG2 ARG A 99 -1.488 2.469 9.290 1.00 0.46 H new ATOM 0 HG3 ARG A 99 -1.362 1.366 10.646 1.00 0.46 H new ATOM 0 HD2 ARG A 99 0.888 2.492 11.198 1.00 0.59 H new ATOM 0 HD3 ARG A 99 0.484 3.705 9.999 1.00 0.59 H new ATOM 0 HE ARG A 99 -1.366 4.456 11.387 1.00 1.41 H new ATOM 0 HH11 ARG A 99 0.420 1.852 12.966 1.00 3.13 H new ATOM 0 HH12 ARG A 99 0.007 2.451 14.576 1.00 3.13 H new ATOM 0 HH21 ARG A 99 -1.675 5.228 13.467 1.00 2.88 H new ATOM 0 HH22 ARG A 99 -1.122 4.271 14.845 1.00 2.88 H new ATOM 1184 N ILE A 100 -2.176 0.901 6.369 1.00 0.31 N ATOM 1185 CA ILE A 100 -2.645 1.452 5.082 1.00 0.22 C ATOM 1186 C ILE A 100 -3.674 2.557 5.224 1.00 0.21 C ATOM 1187 O ILE A 100 -4.495 2.605 6.137 1.00 0.28 O ATOM 1188 CB ILE A 100 -3.092 0.340 4.092 1.00 0.22 C ATOM 1189 CG1 ILE A 100 -2.141 -0.872 4.161 1.00 0.35 C ATOM 1190 CG2 ILE A 100 -3.240 0.889 2.659 1.00 0.30 C ATOM 1191 CD1 ILE A 100 -2.381 -1.922 3.082 1.00 0.47 C ATOM 0 H ILE A 100 -2.874 0.327 6.842 1.00 0.31 H new ATOM 0 HA ILE A 100 -1.774 1.936 4.641 1.00 0.22 H new ATOM 0 HB ILE A 100 -4.079 -0.009 4.395 1.00 0.22 H new ATOM 0 HG12 ILE A 100 -1.113 -0.517 4.084 1.00 0.35 H new ATOM 0 HG13 ILE A 100 -2.243 -1.343 5.139 1.00 0.35 H new ATOM 0 HG21 ILE A 100 -3.554 0.086 1.992 1.00 0.30 H new ATOM 0 HG22 ILE A 100 -3.988 1.682 2.649 1.00 0.30 H new ATOM 0 HG23 ILE A 100 -2.283 1.288 2.322 1.00 0.30 H new ATOM 0 HD11 ILE A 100 -1.669 -2.739 3.204 1.00 0.47 H new ATOM 0 HD12 ILE A 100 -3.396 -2.309 3.170 1.00 0.47 H new ATOM 0 HD13 ILE A 100 -2.249 -1.470 2.099 1.00 0.47 H new ATOM 1203 N PHE A 101 -3.549 3.472 4.274 1.00 0.20 N ATOM 1204 CA PHE A 101 -4.221 4.738 4.158 1.00 0.20 C ATOM 1205 C PHE A 101 -4.688 4.896 2.700 1.00 0.20 C ATOM 1206 O PHE A 101 -3.912 4.701 1.763 1.00 0.39 O ATOM 1207 CB PHE A 101 -3.166 5.769 4.550 1.00 0.25 C ATOM 1208 CG PHE A 101 -2.719 5.770 5.996 1.00 0.29 C ATOM 1209 CD1 PHE A 101 -1.655 4.939 6.389 1.00 1.85 C ATOM 1210 CD2 PHE A 101 -3.322 6.621 6.940 1.00 1.68 C ATOM 1211 CE1 PHE A 101 -1.204 4.943 7.713 1.00 1.86 C ATOM 1212 CE2 PHE A 101 -2.855 6.640 8.267 1.00 1.73 C ATOM 1213 CZ PHE A 101 -1.789 5.808 8.654 1.00 0.54 C ATOM 0 H PHE A 101 -2.910 3.322 3.494 1.00 0.20 H new ATOM 0 HA PHE A 101 -5.104 4.844 4.788 1.00 0.20 H new ATOM 0 HB2 PHE A 101 -2.288 5.613 3.923 1.00 0.25 H new ATOM 0 HB3 PHE A 101 -3.554 6.760 4.313 1.00 0.25 H new ATOM 0 HD1 PHE A 101 -1.183 4.293 5.664 1.00 1.85 H new ATOM 0 HD2 PHE A 101 -4.142 7.259 6.646 1.00 1.68 H new ATOM 0 HE1 PHE A 101 -0.405 4.281 8.013 1.00 1.86 H new ATOM 0 HE2 PHE A 101 -3.316 7.295 8.991 1.00 1.73 H new ATOM 0 HZ PHE A 101 -1.422 5.834 9.669 1.00 0.54 H new ATOM 1223 N THR A 102 -5.968 5.196 2.506 1.00 0.15 N ATOM 1224 CA THR A 102 -6.658 5.295 1.206 1.00 0.16 C ATOM 1225 C THR A 102 -7.676 6.421 1.237 1.00 0.17 C ATOM 1226 O THR A 102 -8.113 6.870 2.302 1.00 0.34 O ATOM 1227 CB THR A 102 -7.444 4.009 0.884 1.00 0.22 C ATOM 1228 OG1 THR A 102 -8.261 3.619 1.974 1.00 0.28 O ATOM 1229 CG2 THR A 102 -6.525 2.835 0.563 1.00 0.29 C ATOM 0 H THR A 102 -6.594 5.389 3.288 1.00 0.15 H new ATOM 0 HA THR A 102 -5.886 5.468 0.456 1.00 0.16 H new ATOM 0 HB THR A 102 -8.053 4.248 0.012 1.00 0.22 H new ATOM 0 HG1 THR A 102 -9.201 3.791 1.756 1.00 0.28 H new ATOM 0 HG21 THR A 102 -7.126 1.952 0.343 1.00 0.29 H new ATOM 0 HG22 THR A 102 -5.910 3.080 -0.303 1.00 0.29 H new ATOM 0 HG23 THR A 102 -5.882 2.632 1.419 1.00 0.29 H new ATOM 1237 N SER A 103 -8.058 6.863 0.046 1.00 0.28 N ATOM 1238 CA SER A 103 -9.035 7.921 -0.178 1.00 0.26 C ATOM 1239 C SER A 103 -9.375 8.004 -1.670 1.00 0.23 C ATOM 1240 O SER A 103 -8.784 7.304 -2.497 1.00 0.21 O ATOM 1241 CB SER A 103 -8.493 9.264 0.351 1.00 0.28 C ATOM 1242 OG SER A 103 -7.083 9.356 0.269 1.00 0.64 O ATOM 0 H SER A 103 -7.683 6.481 -0.822 1.00 0.28 H new ATOM 0 HA SER A 103 -9.951 7.693 0.368 1.00 0.26 H new ATOM 0 HB2 SER A 103 -8.940 10.080 -0.217 1.00 0.28 H new ATOM 0 HB3 SER A 103 -8.801 9.392 1.389 1.00 0.28 H new ATOM 0 HG SER A 103 -6.791 10.225 0.615 1.00 0.64 H new ATOM 1248 N VAL A 104 -10.322 8.864 -2.038 1.00 0.26 N ATOM 1249 CA VAL A 104 -10.692 9.126 -3.437 1.00 0.23 C ATOM 1250 C VAL A 104 -10.878 10.631 -3.683 1.00 0.32 C ATOM 1251 O VAL A 104 -11.481 11.309 -2.843 1.00 0.44 O ATOM 1252 CB VAL A 104 -11.916 8.267 -3.830 1.00 0.28 C ATOM 1253 CG1 VAL A 104 -13.161 8.448 -2.974 1.00 0.34 C ATOM 1254 CG2 VAL A 104 -12.341 8.458 -5.274 1.00 0.34 C ATOM 0 H VAL A 104 -10.865 9.409 -1.368 1.00 0.26 H new ATOM 0 HA VAL A 104 -9.879 8.824 -4.097 1.00 0.23 H new ATOM 0 HB VAL A 104 -11.531 7.262 -3.660 1.00 0.28 H new ATOM 0 HG11 VAL A 104 -13.954 7.796 -3.342 1.00 0.34 H new ATOM 0 HG12 VAL A 104 -12.932 8.192 -1.940 1.00 0.34 H new ATOM 0 HG13 VAL A 104 -13.491 9.486 -3.026 1.00 0.34 H new ATOM 0 HG21 VAL A 104 -13.205 7.827 -5.486 1.00 0.34 H new ATOM 0 HG22 VAL A 104 -12.605 9.502 -5.441 1.00 0.34 H new ATOM 0 HG23 VAL A 104 -11.519 8.182 -5.935 1.00 0.34 H new ATOM 1264 N PRO A 105 -10.349 11.185 -4.793 1.00 0.36 N ATOM 1265 CA PRO A 105 -10.583 12.567 -5.194 1.00 0.49 C ATOM 1266 C PRO A 105 -11.996 12.701 -5.778 1.00 0.59 C ATOM 1267 O PRO A 105 -12.424 11.892 -6.608 1.00 0.67 O ATOM 1268 CB PRO A 105 -9.470 12.886 -6.199 1.00 0.53 C ATOM 1269 CG PRO A 105 -9.214 11.534 -6.868 1.00 0.42 C ATOM 1270 CD PRO A 105 -9.496 10.525 -5.770 1.00 0.33 C ATOM 0 HA PRO A 105 -10.546 13.276 -4.367 1.00 0.49 H new ATOM 0 HB2 PRO A 105 -9.782 13.641 -6.921 1.00 0.53 H new ATOM 0 HB3 PRO A 105 -8.577 13.267 -5.705 1.00 0.53 H new ATOM 0 HG2 PRO A 105 -9.868 11.383 -7.727 1.00 0.42 H new ATOM 0 HG3 PRO A 105 -8.189 11.455 -7.230 1.00 0.42 H new ATOM 0 HD2 PRO A 105 -9.988 9.641 -6.176 1.00 0.33 H new ATOM 0 HD3 PRO A 105 -8.568 10.189 -5.307 1.00 0.33 H new