USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 618 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 32 GLN : amide:sc= -11! C(o=-18!,f=-19!) USER MOD Set 1.2: A 72 ASN :FLIP amide:sc= -7.11! C(o=-20!,f=-18!) USER MOD Set 2.1: A 53 CYS SG : rot 180:sc= 0.0515 USER MOD Set 2.2: A 57 CYS SG : rot 180:sc= -0.839 USER MOD Set 3.1: A 12 CYS SG : rot -172:sc= -6.41! USER MOD Set 3.2: A 17 CYS SG : rot -173:sc= 0.82 USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= 0.991 (180deg=0.179) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0294 USER MOD Single : A 10 SER OG : rot 116:sc= -0.853 USER MOD Single : A 13 MET CE :methyl 173:sc= -1.45 (180deg=-1.6) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.106 (180deg=-0.488) USER MOD Single : A 27 HIS : no HE2:sc= 0.945 K(o=0.95,f=-4.1!) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0641 (180deg=-0.405) USER MOD Single : A 34 LYS NZ :NH3+ 144:sc= 0.225 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -2.06! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0185 USER MOD Single : A 64 MET CE :methyl -165:sc= -0.0289 (180deg=-0.363) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -2.29! USER MOD Single : A 77 GLN :FLIP amide:sc= 0 F(o=-1.7,f=0) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot -178:sc= -0.598 USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 10.396 -6.050 -0.969 1.00 1.95 N ATOM 80 CA LYS A 6 10.614 -6.469 0.387 1.00 1.86 C ATOM 81 C LYS A 6 9.282 -6.701 1.083 1.00 1.59 C ATOM 82 O LYS A 6 9.049 -7.764 1.659 1.00 2.36 O ATOM 83 CB LYS A 6 11.419 -5.409 1.118 1.00 2.32 C ATOM 84 CG LYS A 6 11.941 -5.885 2.445 1.00 2.95 C ATOM 85 CD LYS A 6 13.241 -5.202 2.780 1.00 3.15 C ATOM 86 CE LYS A 6 13.040 -3.759 3.212 1.00 3.81 C ATOM 87 NZ LYS A 6 14.331 -3.096 3.530 1.00 4.58 N ATOM 0 HA LYS A 6 11.171 -7.406 0.393 1.00 1.86 H new ATOM 0 HB2 LYS A 6 12.257 -5.100 0.493 1.00 2.32 H new ATOM 0 HB3 LYS A 6 10.795 -4.528 1.273 1.00 2.32 H new ATOM 0 HG2 LYS A 6 11.206 -5.683 3.224 1.00 2.95 H new ATOM 0 HG3 LYS A 6 12.088 -6.965 2.418 1.00 2.95 H new ATOM 0 HD2 LYS A 6 13.742 -5.751 3.577 1.00 3.15 H new ATOM 0 HD3 LYS A 6 13.898 -5.231 1.911 1.00 3.15 H new ATOM 0 HE2 LYS A 6 12.534 -3.209 2.419 1.00 3.81 H new ATOM 0 HE3 LYS A 6 12.390 -3.728 4.086 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 14.165 -2.314 4.195 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 14.978 -3.786 3.962 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 14.755 -2.724 2.656 1.00 4.58 H new ATOM 101 N TYR A 7 8.418 -5.690 1.051 1.00 0.92 N ATOM 102 CA TYR A 7 7.084 -5.812 1.582 1.00 0.79 C ATOM 103 C TYR A 7 6.058 -5.845 0.446 1.00 0.68 C ATOM 104 O TYR A 7 5.493 -4.810 0.097 1.00 0.66 O ATOM 105 CB TYR A 7 6.784 -4.635 2.514 1.00 0.97 C ATOM 106 CG TYR A 7 7.915 -4.316 3.441 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.784 -5.299 3.877 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.088 -3.033 3.905 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.799 -4.998 4.754 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.087 -2.720 4.770 1.00 1.31 C ATOM 111 CZ TYR A 7 10.054 -3.758 5.096 1.00 1.41 C ATOM 112 OH TYR A 7 10.957 -3.390 6.086 1.00 1.64 O ATOM 0 H TYR A 7 8.631 -4.774 0.657 1.00 0.92 H new ATOM 0 HA TYR A 7 7.017 -6.744 2.144 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.554 -3.754 1.914 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.894 -4.862 3.101 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.664 -6.313 3.525 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.414 -2.257 3.574 1.00 1.17 H new ATOM 0 HE1 TYR A 7 10.397 -5.796 5.168 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.162 -1.733 5.202 1.00 1.31 H new ATOM 0 HH TYR A 7 10.979 -2.413 6.162 1.00 1.64 H new ATOM 122 N PRO A 8 5.833 -7.021 -0.173 1.00 0.74 N ATOM 123 CA PRO A 8 4.750 -7.214 -1.149 1.00 0.77 C ATOM 124 C PRO A 8 3.400 -6.777 -0.596 1.00 0.68 C ATOM 125 O PRO A 8 2.721 -7.537 0.097 1.00 0.72 O ATOM 126 CB PRO A 8 4.766 -8.726 -1.377 1.00 0.94 C ATOM 127 CG PRO A 8 6.181 -9.101 -1.159 1.00 1.02 C ATOM 128 CD PRO A 8 6.633 -8.251 -0.011 1.00 0.93 C ATOM 0 HA PRO A 8 4.894 -6.625 -2.055 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.104 -9.242 -0.682 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.435 -8.982 -2.383 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.277 -10.162 -0.927 1.00 1.02 H new ATOM 0 HG3 PRO A 8 6.781 -8.914 -2.049 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.442 -8.733 0.948 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.703 -8.046 -0.057 1.00 0.93 H new ATOM 136 N ILE A 9 3.029 -5.545 -0.880 1.00 0.68 N ATOM 137 CA ILE A 9 1.838 -4.961 -0.310 1.00 0.70 C ATOM 138 C ILE A 9 0.589 -5.310 -1.112 1.00 0.79 C ATOM 139 O ILE A 9 0.539 -5.132 -2.325 1.00 1.11 O ATOM 140 CB ILE A 9 1.985 -3.427 -0.133 1.00 0.84 C ATOM 141 CG1 ILE A 9 0.660 -2.713 -0.380 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.082 -2.879 -1.024 1.00 1.32 C ATOM 143 CD1 ILE A 9 0.762 -1.219 -0.263 1.00 1.52 C ATOM 0 H ILE A 9 3.542 -4.926 -1.508 1.00 0.68 H new ATOM 0 HA ILE A 9 1.714 -5.398 0.681 1.00 0.70 H new ATOM 0 HB ILE A 9 2.272 -3.236 0.901 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.297 -2.969 -1.375 1.00 1.35 H new ATOM 0 HG13 ILE A 9 -0.080 -3.077 0.333 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.164 -1.802 -0.880 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.030 -3.352 -0.767 1.00 1.32 H new ATOM 0 HG23 ILE A 9 2.843 -3.089 -2.067 1.00 1.32 H new ATOM 0 HD11 ILE A 9 -0.214 -0.772 -0.450 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.096 -0.955 0.740 1.00 1.52 H new ATOM 0 HD13 ILE A 9 1.478 -0.845 -0.994 1.00 1.52 H new ATOM 155 N SER A 10 -0.408 -5.826 -0.410 1.00 0.68 N ATOM 156 CA SER A 10 -1.667 -6.221 -1.018 1.00 0.79 C ATOM 157 C SER A 10 -2.735 -5.149 -0.791 1.00 0.87 C ATOM 158 O SER A 10 -3.163 -4.918 0.342 1.00 0.97 O ATOM 159 CB SER A 10 -2.114 -7.558 -0.433 1.00 0.85 C ATOM 160 OG SER A 10 -1.063 -8.510 -0.486 1.00 1.45 O ATOM 0 H SER A 10 -0.366 -5.982 0.597 1.00 0.68 H new ATOM 0 HA SER A 10 -1.526 -6.330 -2.093 1.00 0.79 H new ATOM 0 HB2 SER A 10 -2.433 -7.419 0.600 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.976 -7.931 -0.985 1.00 0.85 H new ATOM 0 HG SER A 10 -0.806 -8.764 0.425 1.00 1.45 H new ATOM 166 N VAL A 11 -3.128 -4.474 -1.864 1.00 1.02 N ATOM 167 CA VAL A 11 -4.122 -3.400 -1.791 1.00 1.21 C ATOM 168 C VAL A 11 -5.368 -3.753 -2.599 1.00 1.30 C ATOM 169 O VAL A 11 -5.257 -4.054 -3.787 1.00 1.56 O ATOM 170 CB VAL A 11 -3.582 -2.068 -2.344 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.206 -0.884 -1.622 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.072 -2.021 -2.273 1.00 1.75 C ATOM 0 H VAL A 11 -2.773 -4.650 -2.804 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.362 -3.288 -0.734 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.865 -2.002 -3.395 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -3.807 0.044 -2.032 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.287 -0.905 -1.756 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -3.971 -0.941 -0.559 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -1.719 -1.069 -2.670 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -1.753 -2.122 -1.236 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -1.654 -2.837 -2.862 1.00 1.75 H new ATOM 182 N CYS A 12 -6.539 -3.739 -1.979 1.00 1.34 N ATOM 183 CA CYS A 12 -7.772 -3.950 -2.733 1.00 1.64 C ATOM 184 C CYS A 12 -8.050 -2.797 -3.687 1.00 1.93 C ATOM 185 O CYS A 12 -8.148 -1.641 -3.277 1.00 2.04 O ATOM 186 CB CYS A 12 -8.990 -4.113 -1.820 1.00 1.81 C ATOM 187 SG CYS A 12 -10.564 -4.145 -2.734 1.00 2.24 S ATOM 0 H CYS A 12 -6.664 -3.588 -0.978 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.617 -4.871 -3.295 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.889 -5.036 -1.249 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -9.010 -3.294 -1.101 1.00 1.81 H new ATOM 0 HG CYS A 12 -11.555 -4.108 -1.893 1.00 2.24 H new ATOM 192 N MET A 13 -8.143 -3.123 -4.965 1.00 2.37 N ATOM 193 CA MET A 13 -8.723 -2.225 -5.948 1.00 2.90 C ATOM 194 C MET A 13 -9.866 -2.940 -6.657 1.00 3.31 C ATOM 195 O MET A 13 -10.228 -2.590 -7.782 1.00 3.89 O ATOM 196 CB MET A 13 -7.680 -1.746 -6.965 1.00 3.36 C ATOM 197 CG MET A 13 -6.571 -0.900 -6.356 1.00 3.78 C ATOM 198 SD MET A 13 -5.503 -0.138 -7.599 1.00 4.53 S ATOM 199 CE MET A 13 -4.917 -1.574 -8.497 1.00 5.12 C ATOM 0 H MET A 13 -7.821 -4.012 -5.348 1.00 2.37 H new ATOM 0 HA MET A 13 -9.098 -1.341 -5.433 1.00 2.90 H new ATOM 0 HB2 MET A 13 -7.236 -2.614 -7.452 1.00 3.36 H new ATOM 0 HB3 MET A 13 -8.182 -1.167 -7.740 1.00 3.36 H new ATOM 0 HG2 MET A 13 -7.014 -0.119 -5.738 1.00 3.78 H new ATOM 0 HG3 MET A 13 -5.966 -1.523 -5.697 1.00 3.78 H new ATOM 0 HE1 MET A 13 -4.348 -1.251 -9.369 1.00 5.12 H new ATOM 0 HE2 MET A 13 -4.278 -2.173 -7.848 1.00 5.12 H new ATOM 0 HE3 MET A 13 -5.768 -2.173 -8.821 1.00 5.12 H new ATOM 209 N GLY A 14 -10.424 -3.955 -5.988 1.00 3.15 N ATOM 210 CA GLY A 14 -11.434 -4.796 -6.611 1.00 3.68 C ATOM 211 C GLY A 14 -12.722 -4.050 -6.890 1.00 3.86 C ATOM 212 O GLY A 14 -12.879 -2.916 -6.471 1.00 3.63 O ATOM 0 H GLY A 14 -10.192 -4.207 -5.027 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.041 -5.197 -7.545 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.644 -5.646 -5.962 1.00 3.68 H new ATOM 216 N THR A 15 -13.680 -4.725 -7.506 1.00 4.43 N ATOM 217 CA THR A 15 -14.859 -4.062 -8.049 1.00 4.67 C ATOM 218 C THR A 15 -15.721 -3.415 -6.968 1.00 4.26 C ATOM 219 O THR A 15 -16.176 -2.278 -7.124 1.00 4.19 O ATOM 220 CB THR A 15 -15.703 -5.054 -8.865 1.00 5.44 C ATOM 221 OG1 THR A 15 -15.970 -6.226 -8.082 1.00 5.88 O ATOM 222 CG2 THR A 15 -14.977 -5.447 -10.142 1.00 5.97 C ATOM 0 H THR A 15 -13.665 -5.736 -7.644 1.00 4.43 H new ATOM 0 HA THR A 15 -14.499 -3.264 -8.698 1.00 4.67 H new ATOM 0 HB THR A 15 -16.644 -4.572 -9.130 1.00 5.44 H new ATOM 0 HG1 THR A 15 -16.510 -6.854 -8.606 1.00 5.88 H new ATOM 0 HG21 THR A 15 -15.589 -6.150 -10.707 1.00 5.97 H new ATOM 0 HG22 THR A 15 -14.795 -4.558 -10.745 1.00 5.97 H new ATOM 0 HG23 THR A 15 -14.026 -5.916 -9.890 1.00 5.97 H new ATOM 230 N ALA A 16 -15.934 -4.133 -5.876 1.00 4.19 N ATOM 231 CA ALA A 16 -16.781 -3.648 -4.796 1.00 4.01 C ATOM 232 C ALA A 16 -16.126 -2.486 -4.055 1.00 3.32 C ATOM 233 O ALA A 16 -16.702 -1.413 -3.930 1.00 3.20 O ATOM 234 CB ALA A 16 -17.103 -4.779 -3.835 1.00 4.41 C ATOM 0 H ALA A 16 -15.531 -5.056 -5.714 1.00 4.19 H new ATOM 0 HA ALA A 16 -17.709 -3.280 -5.233 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.737 -4.404 -3.031 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.625 -5.573 -4.369 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -16.178 -5.173 -3.414 1.00 4.41 H new ATOM 240 N CYS A 17 -14.921 -2.709 -3.560 1.00 2.98 N ATOM 241 CA CYS A 17 -14.223 -1.706 -2.766 1.00 2.50 C ATOM 242 C CYS A 17 -13.852 -0.468 -3.607 1.00 2.22 C ATOM 243 O CYS A 17 -13.888 0.662 -3.115 1.00 2.18 O ATOM 244 CB CYS A 17 -12.996 -2.346 -2.106 1.00 2.33 C ATOM 245 SG CYS A 17 -13.502 -3.628 -0.919 1.00 2.81 S ATOM 0 H CYS A 17 -14.402 -3.577 -3.693 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.890 -1.346 -1.983 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.353 -2.783 -2.869 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.411 -1.581 -1.596 1.00 2.33 H new ATOM 0 HG CYS A 17 -12.460 -4.053 -0.268 1.00 2.81 H new ATOM 250 N PHE A 18 -13.521 -0.691 -4.881 1.00 2.35 N ATOM 251 CA PHE A 18 -13.120 0.384 -5.803 1.00 2.43 C ATOM 252 C PHE A 18 -14.245 1.401 -6.012 1.00 2.49 C ATOM 253 O PHE A 18 -13.990 2.595 -6.184 1.00 2.58 O ATOM 254 CB PHE A 18 -12.715 -0.220 -7.152 1.00 2.91 C ATOM 255 CG PHE A 18 -12.086 0.736 -8.127 1.00 3.20 C ATOM 256 CD1 PHE A 18 -10.713 0.928 -8.136 1.00 3.33 C ATOM 257 CD2 PHE A 18 -12.860 1.416 -9.054 1.00 3.57 C ATOM 258 CE1 PHE A 18 -10.127 1.782 -9.050 1.00 3.84 C ATOM 259 CE2 PHE A 18 -12.280 2.275 -9.965 1.00 4.04 C ATOM 260 CZ PHE A 18 -10.911 2.458 -9.965 1.00 4.18 C ATOM 0 H PHE A 18 -13.522 -1.618 -5.306 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.274 0.908 -5.358 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -12.017 -1.037 -6.970 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -13.600 -0.655 -7.616 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -10.095 0.405 -7.421 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -13.930 1.272 -9.063 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -9.056 1.921 -9.049 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -12.896 2.804 -10.677 1.00 4.04 H new ATOM 0 HZ PHE A 18 -10.454 3.128 -10.679 1.00 4.18 H new ATOM 270 N VAL A 19 -15.487 0.931 -5.958 1.00 2.63 N ATOM 271 CA VAL A 19 -16.649 1.755 -6.294 1.00 2.75 C ATOM 272 C VAL A 19 -16.891 2.816 -5.221 1.00 2.50 C ATOM 273 O VAL A 19 -17.575 3.813 -5.454 1.00 2.61 O ATOM 274 CB VAL A 19 -17.931 0.916 -6.519 1.00 3.19 C ATOM 275 CG1 VAL A 19 -18.554 0.471 -5.205 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.937 1.694 -7.352 1.00 3.65 C ATOM 0 H VAL A 19 -15.718 -0.024 -5.683 1.00 2.63 H new ATOM 0 HA VAL A 19 -16.418 2.248 -7.238 1.00 2.75 H new ATOM 0 HB VAL A 19 -17.643 0.017 -7.064 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -19.451 -0.115 -5.407 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -17.840 -0.139 -4.652 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -18.819 1.347 -4.613 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.832 1.089 -7.500 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -19.203 2.615 -6.834 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -18.498 1.936 -8.320 1.00 3.65 H new ATOM 286 N LYS A 20 -16.319 2.597 -4.044 1.00 2.35 N ATOM 287 CA LYS A 20 -16.509 3.495 -2.909 1.00 2.40 C ATOM 288 C LYS A 20 -15.576 4.712 -3.046 1.00 2.13 C ATOM 289 O LYS A 20 -15.456 5.536 -2.139 1.00 2.30 O ATOM 290 CB LYS A 20 -16.182 2.715 -1.626 1.00 2.62 C ATOM 291 CG LYS A 20 -16.604 3.384 -0.328 1.00 3.06 C ATOM 292 CD LYS A 20 -16.056 2.628 0.876 1.00 3.55 C ATOM 293 CE LYS A 20 -16.463 1.159 0.853 1.00 4.20 C ATOM 294 NZ LYS A 20 -15.810 0.378 1.937 1.00 4.79 N ATOM 0 H LYS A 20 -15.715 1.799 -3.848 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.537 3.855 -2.875 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -16.662 1.738 -1.683 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -15.107 2.541 -1.592 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -16.245 4.413 -0.311 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -17.692 3.425 -0.272 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -14.969 2.704 0.889 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -16.419 3.092 1.793 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -17.546 1.082 0.954 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -16.201 0.726 -0.113 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -16.116 -0.614 1.882 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -14.777 0.428 1.827 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -16.080 0.773 2.860 1.00 4.79 H new ATOM 308 N GLY A 21 -14.930 4.813 -4.206 1.00 1.87 N ATOM 309 CA GLY A 21 -14.096 5.959 -4.522 1.00 1.72 C ATOM 310 C GLY A 21 -12.710 5.829 -3.939 1.00 1.41 C ATOM 311 O GLY A 21 -11.975 6.815 -3.808 1.00 1.40 O ATOM 0 H GLY A 21 -14.972 4.109 -4.943 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.025 6.068 -5.604 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.566 6.865 -4.140 1.00 1.72 H new ATOM 315 N ALA A 22 -12.310 4.590 -3.694 1.00 1.30 N ATOM 316 CA ALA A 22 -11.067 4.317 -2.993 1.00 1.24 C ATOM 317 C ALA A 22 -9.879 4.593 -3.886 1.00 1.03 C ATOM 318 O ALA A 22 -8.783 4.857 -3.405 1.00 1.06 O ATOM 319 CB ALA A 22 -11.038 2.879 -2.499 1.00 1.46 C ATOM 0 H ALA A 22 -12.830 3.757 -3.971 1.00 1.30 H new ATOM 0 HA ALA A 22 -11.009 4.980 -2.130 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.100 2.693 -1.976 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.872 2.711 -1.818 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.121 2.201 -3.348 1.00 1.46 H new ATOM 325 N ASP A 23 -10.128 4.592 -5.188 1.00 1.00 N ATOM 326 CA ASP A 23 -9.075 4.769 -6.176 1.00 1.04 C ATOM 327 C ASP A 23 -8.321 6.071 -5.953 1.00 0.84 C ATOM 328 O ASP A 23 -7.097 6.082 -5.926 1.00 0.78 O ATOM 329 CB ASP A 23 -9.663 4.755 -7.585 1.00 1.37 C ATOM 330 CG ASP A 23 -8.653 5.166 -8.639 1.00 1.81 C ATOM 331 OD1 ASP A 23 -7.831 4.322 -9.052 1.00 2.42 O ATOM 332 OD2 ASP A 23 -8.686 6.338 -9.063 1.00 2.00 O ATOM 0 H ASP A 23 -11.059 4.469 -5.586 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.375 3.941 -6.065 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.033 3.755 -7.811 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -10.519 5.428 -7.625 1.00 1.37 H new ATOM 337 N LYS A 24 -9.038 7.159 -5.741 1.00 0.83 N ATOM 338 CA LYS A 24 -8.382 8.454 -5.625 1.00 0.85 C ATOM 339 C LYS A 24 -7.533 8.504 -4.372 1.00 0.81 C ATOM 340 O LYS A 24 -6.436 9.060 -4.367 1.00 0.83 O ATOM 341 CB LYS A 24 -9.433 9.562 -5.633 1.00 1.04 C ATOM 342 CG LYS A 24 -10.371 9.460 -6.826 1.00 1.35 C ATOM 343 CD LYS A 24 -11.450 10.525 -6.806 1.00 1.89 C ATOM 344 CE LYS A 24 -10.878 11.919 -7.027 1.00 2.46 C ATOM 345 NZ LYS A 24 -10.083 12.011 -8.281 1.00 3.03 N ATOM 0 H LYS A 24 -10.053 7.177 -5.647 1.00 0.83 H new ATOM 0 HA LYS A 24 -7.719 8.604 -6.477 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.014 9.515 -4.712 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -8.935 10.532 -5.647 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -9.794 9.548 -7.747 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -10.837 8.475 -6.835 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -12.188 10.309 -7.579 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -11.972 10.495 -5.850 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -11.693 12.642 -7.062 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -10.248 12.189 -6.179 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -9.973 13.010 -8.550 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -9.145 11.588 -8.129 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -10.574 11.500 -9.042 1.00 3.03 H new ATOM 359 N VAL A 25 -8.026 7.888 -3.323 1.00 0.87 N ATOM 360 CA VAL A 25 -7.291 7.823 -2.087 1.00 1.01 C ATOM 361 C VAL A 25 -6.107 6.861 -2.198 1.00 0.81 C ATOM 362 O VAL A 25 -5.038 7.145 -1.661 1.00 0.74 O ATOM 363 CB VAL A 25 -8.211 7.495 -0.894 1.00 1.39 C ATOM 364 CG1 VAL A 25 -8.184 8.634 0.112 1.00 2.26 C ATOM 365 CG2 VAL A 25 -9.646 7.239 -1.341 1.00 1.53 C ATOM 0 H VAL A 25 -8.935 7.425 -3.303 1.00 0.87 H new ATOM 0 HA VAL A 25 -6.877 8.812 -1.891 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.836 6.583 -0.429 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -8.837 8.394 0.951 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -7.166 8.776 0.473 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -8.530 9.550 -0.366 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -10.263 7.011 -0.472 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -10.035 8.126 -1.840 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -9.667 6.396 -2.032 1.00 1.53 H new ATOM 375 N VAL A 26 -6.267 5.732 -2.899 1.00 0.80 N ATOM 376 CA VAL A 26 -5.113 4.874 -3.156 1.00 0.81 C ATOM 377 C VAL A 26 -4.135 5.610 -4.069 1.00 0.67 C ATOM 378 O VAL A 26 -2.937 5.349 -4.051 1.00 0.70 O ATOM 379 CB VAL A 26 -5.448 3.485 -3.769 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.563 2.792 -3.012 1.00 1.57 C ATOM 381 CG2 VAL A 26 -5.782 3.590 -5.242 1.00 1.37 C ATOM 0 H VAL A 26 -7.152 5.403 -3.285 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.676 4.664 -2.180 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.551 2.873 -3.673 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.768 1.825 -3.471 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -6.262 2.645 -1.975 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.462 3.407 -3.045 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.010 2.599 -5.635 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -6.647 4.241 -5.374 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -4.930 4.006 -5.780 1.00 1.37 H new ATOM 391 N HIS A 27 -4.660 6.515 -4.909 1.00 0.63 N ATOM 392 CA HIS A 27 -3.814 7.305 -5.792 1.00 0.65 C ATOM 393 C HIS A 27 -2.822 8.088 -4.973 1.00 0.55 C ATOM 394 O HIS A 27 -1.654 8.204 -5.338 1.00 0.57 O ATOM 395 CB HIS A 27 -4.614 8.245 -6.696 1.00 0.78 C ATOM 396 CG HIS A 27 -3.799 8.751 -7.847 1.00 0.95 C ATOM 397 ND1 HIS A 27 -2.776 9.658 -7.703 1.00 1.01 N ATOM 398 CD2 HIS A 27 -3.817 8.418 -9.159 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.193 9.852 -8.865 1.00 1.24 C ATOM 400 NE2 HIS A 27 -2.803 9.112 -9.773 1.00 1.35 N ATOM 0 H HIS A 27 -5.658 6.711 -4.989 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.291 6.610 -6.449 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.491 7.722 -7.076 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -4.976 9.090 -6.110 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -2.510 10.111 -6.829 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -4.503 7.733 -9.635 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -1.354 10.508 -9.047 1.00 1.24 H new ATOM 409 N ALA A 28 -3.308 8.610 -3.864 1.00 0.52 N ATOM 410 CA ALA A 28 -2.450 9.292 -2.905 1.00 0.54 C ATOM 411 C ALA A 28 -1.270 8.397 -2.578 1.00 0.49 C ATOM 412 O ALA A 28 -0.118 8.801 -2.701 1.00 0.52 O ATOM 413 CB ALA A 28 -3.216 9.647 -1.637 1.00 0.65 C ATOM 0 H ALA A 28 -4.293 8.577 -3.601 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.095 10.224 -3.345 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.550 10.155 -0.940 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.049 10.304 -1.887 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.598 8.736 -1.176 1.00 0.65 H new ATOM 419 N PHE A 29 -1.588 7.161 -2.220 1.00 0.51 N ATOM 420 CA PHE A 29 -0.599 6.129 -1.944 1.00 0.59 C ATOM 421 C PHE A 29 0.376 5.958 -3.088 1.00 0.59 C ATOM 422 O PHE A 29 1.585 5.872 -2.882 1.00 0.66 O ATOM 423 CB PHE A 29 -1.291 4.803 -1.743 1.00 0.75 C ATOM 424 CG PHE A 29 -0.323 3.730 -1.417 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.571 3.910 -0.387 1.00 1.05 C ATOM 426 CD2 PHE A 29 -0.274 2.567 -2.155 1.00 1.49 C ATOM 427 CE1 PHE A 29 1.498 2.954 -0.090 1.00 1.40 C ATOM 428 CE2 PHE A 29 0.652 1.597 -1.862 1.00 1.98 C ATOM 429 CZ PHE A 29 1.544 1.790 -0.825 1.00 1.84 C ATOM 0 H PHE A 29 -2.551 6.843 -2.112 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.057 6.440 -1.051 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.022 4.891 -0.940 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.840 4.537 -2.646 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.539 4.820 0.194 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -0.968 2.418 -2.969 1.00 1.49 H new ATOM 0 HE1 PHE A 29 2.195 3.110 0.720 1.00 1.40 H new ATOM 0 HE2 PHE A 29 0.683 0.686 -2.441 1.00 1.98 H new ATOM 0 HZ PHE A 29 2.275 1.030 -0.591 1.00 1.84 H new ATOM 439 N LYS A 30 -0.176 5.845 -4.277 1.00 0.62 N ATOM 440 CA LYS A 30 0.628 5.689 -5.491 1.00 0.74 C ATOM 441 C LYS A 30 1.767 6.698 -5.509 1.00 0.68 C ATOM 442 O LYS A 30 2.936 6.350 -5.685 1.00 0.79 O ATOM 443 CB LYS A 30 -0.239 5.850 -6.744 1.00 0.88 C ATOM 444 CG LYS A 30 -1.365 4.834 -6.851 1.00 1.49 C ATOM 445 CD LYS A 30 -0.842 3.421 -7.068 1.00 1.85 C ATOM 446 CE LYS A 30 -0.312 3.223 -8.481 1.00 2.43 C ATOM 447 NZ LYS A 30 -1.384 3.371 -9.503 1.00 2.85 N ATOM 0 H LYS A 30 -1.183 5.857 -4.439 1.00 0.62 H new ATOM 0 HA LYS A 30 1.049 4.684 -5.490 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -0.666 6.853 -6.751 1.00 0.88 H new ATOM 0 HB3 LYS A 30 0.396 5.768 -7.626 1.00 0.88 H new ATOM 0 HG2 LYS A 30 -1.966 4.862 -5.942 1.00 1.49 H new ATOM 0 HG3 LYS A 30 -2.022 5.108 -7.676 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -0.048 3.213 -6.350 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -1.641 2.705 -6.876 1.00 1.85 H new ATOM 0 HE2 LYS A 30 0.478 3.948 -8.677 1.00 2.43 H new ATOM 0 HE3 LYS A 30 0.135 2.233 -8.565 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -1.080 2.926 -10.392 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 -2.252 2.910 -9.164 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 -1.570 4.381 -9.667 1.00 2.85 H new ATOM 461 N GLU A 31 1.407 7.934 -5.263 1.00 0.61 N ATOM 462 CA GLU A 31 2.358 9.038 -5.254 1.00 0.73 C ATOM 463 C GLU A 31 3.150 9.050 -3.961 1.00 0.72 C ATOM 464 O GLU A 31 4.276 9.536 -3.916 1.00 0.83 O ATOM 465 CB GLU A 31 1.610 10.359 -5.451 1.00 0.87 C ATOM 466 CG GLU A 31 0.698 10.362 -6.664 1.00 1.24 C ATOM 467 CD GLU A 31 -0.270 11.525 -6.663 1.00 1.84 C ATOM 468 OE1 GLU A 31 0.077 12.594 -7.203 1.00 2.21 O ATOM 469 OE2 GLU A 31 -1.391 11.368 -6.134 1.00 2.23 O ATOM 0 H GLU A 31 0.446 8.212 -5.062 1.00 0.61 H new ATOM 0 HA GLU A 31 3.065 8.909 -6.074 1.00 0.73 H new ATOM 0 HB2 GLU A 31 1.018 10.569 -4.560 1.00 0.87 H new ATOM 0 HB3 GLU A 31 2.335 11.167 -5.549 1.00 0.87 H new ATOM 0 HG2 GLU A 31 1.304 10.400 -7.569 1.00 1.24 H new ATOM 0 HG3 GLU A 31 0.137 9.428 -6.694 1.00 1.24 H new ATOM 476 N GLN A 32 2.545 8.515 -2.919 1.00 0.70 N ATOM 477 CA GLN A 32 3.187 8.357 -1.639 1.00 0.85 C ATOM 478 C GLN A 32 4.417 7.475 -1.715 1.00 0.92 C ATOM 479 O GLN A 32 5.326 7.642 -0.905 1.00 1.16 O ATOM 480 CB GLN A 32 2.221 7.791 -0.629 1.00 0.89 C ATOM 481 CG GLN A 32 1.233 8.804 -0.112 1.00 1.46 C ATOM 482 CD GLN A 32 0.920 8.580 1.337 1.00 1.62 C ATOM 483 OE1 GLN A 32 0.595 9.517 2.054 1.00 2.54 O ATOM 484 NE2 GLN A 32 1.040 7.336 1.778 1.00 1.18 N ATOM 0 H GLN A 32 1.583 8.176 -2.943 1.00 0.70 H new ATOM 0 HA GLN A 32 3.509 9.350 -1.324 1.00 0.85 H new ATOM 0 HB2 GLN A 32 1.677 6.963 -1.083 1.00 0.89 H new ATOM 0 HB3 GLN A 32 2.783 7.382 0.210 1.00 0.89 H new ATOM 0 HG2 GLN A 32 1.636 9.808 -0.247 1.00 1.46 H new ATOM 0 HG3 GLN A 32 0.314 8.748 -0.696 1.00 1.46 H new ATOM 0 HE21 GLN A 32 1.314 6.592 1.137 1.00 1.18 H new ATOM 0 HE22 GLN A 32 0.858 7.123 2.759 1.00 1.18 H new ATOM 493 N LEU A 33 4.434 6.510 -2.652 1.00 0.81 N ATOM 494 CA LEU A 33 5.652 5.751 -2.907 1.00 0.93 C ATOM 495 C LEU A 33 6.751 6.753 -3.047 1.00 1.07 C ATOM 496 O LEU A 33 7.762 6.700 -2.349 1.00 1.69 O ATOM 497 CB LEU A 33 5.561 4.947 -4.209 1.00 1.17 C ATOM 498 CG LEU A 33 6.529 3.762 -4.345 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.471 3.200 -5.747 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.980 4.097 -3.986 1.00 1.99 C ATOM 0 H LEU A 33 3.634 6.248 -3.228 1.00 0.81 H new ATOM 0 HA LEU A 33 5.821 5.045 -2.094 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.543 4.571 -4.308 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.732 5.627 -5.044 1.00 1.17 H new ATOM 0 HG LEU A 33 6.195 3.020 -3.620 1.00 1.42 H new ATOM 0 HD11 LEU A 33 7.161 2.361 -5.831 1.00 2.06 H new ATOM 0 HD12 LEU A 33 5.458 2.860 -5.961 1.00 2.06 H new ATOM 0 HD13 LEU A 33 6.752 3.974 -6.461 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.599 3.208 -4.108 1.00 1.99 H new ATOM 0 HD22 LEU A 33 8.345 4.886 -4.643 1.00 1.99 H new ATOM 0 HD23 LEU A 33 8.030 4.435 -2.951 1.00 1.99 H new ATOM 512 N LYS A 34 6.485 7.657 -3.992 1.00 0.94 N ATOM 513 CA LYS A 34 7.288 8.859 -4.299 1.00 1.45 C ATOM 514 C LYS A 34 8.705 8.521 -4.734 1.00 1.39 C ATOM 515 O LYS A 34 9.394 9.321 -5.362 1.00 1.76 O ATOM 516 CB LYS A 34 7.231 9.890 -3.151 1.00 2.17 C ATOM 517 CG LYS A 34 7.829 9.454 -1.814 1.00 2.88 C ATOM 518 CD LYS A 34 9.303 9.800 -1.699 1.00 3.44 C ATOM 519 CE LYS A 34 9.852 9.417 -0.335 1.00 3.73 C ATOM 520 NZ LYS A 34 11.211 9.972 -0.110 1.00 4.48 N ATOM 0 H LYS A 34 5.668 7.574 -4.596 1.00 0.94 H new ATOM 0 HA LYS A 34 6.830 9.338 -5.165 1.00 1.45 H new ATOM 0 HB2 LYS A 34 7.747 10.793 -3.477 1.00 2.17 H new ATOM 0 HB3 LYS A 34 6.188 10.160 -2.986 1.00 2.17 H new ATOM 0 HG2 LYS A 34 7.282 9.932 -1.001 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.701 8.378 -1.695 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.863 9.282 -2.478 1.00 3.44 H new ATOM 0 HD3 LYS A 34 9.442 10.868 -1.863 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.179 9.779 0.442 1.00 3.73 H new ATOM 0 HE3 LYS A 34 9.884 8.331 -0.248 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 11.314 10.243 0.889 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 11.924 9.253 -0.349 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 11.348 10.809 -0.712 1.00 4.48 H new ATOM 534 N ILE A 35 9.081 7.308 -4.392 1.00 1.35 N ATOM 535 CA ILE A 35 10.225 6.601 -4.908 1.00 1.63 C ATOM 536 C ILE A 35 11.523 7.387 -4.832 1.00 1.96 C ATOM 537 O ILE A 35 11.658 8.354 -4.088 1.00 2.64 O ATOM 538 CB ILE A 35 9.998 6.120 -6.357 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.551 6.261 -6.798 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.369 4.662 -6.445 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.353 6.139 -8.290 1.00 3.76 C ATOM 0 H ILE A 35 8.563 6.760 -3.705 1.00 1.35 H new ATOM 0 HA ILE A 35 10.333 5.738 -4.251 1.00 1.63 H new ATOM 0 HB ILE A 35 10.614 6.741 -7.007 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.953 5.499 -6.298 1.00 2.74 H new ATOM 0 HG13 ILE A 35 8.174 7.229 -6.469 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.214 4.308 -7.464 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.417 4.536 -6.173 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.745 4.086 -5.762 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.295 6.251 -8.527 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.923 6.918 -8.797 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.698 5.161 -8.624 1.00 3.76 H new ATOM 553 N ASP A 36 12.483 6.890 -5.579 1.00 2.13 N ATOM 554 CA ASP A 36 13.819 7.433 -5.623 1.00 2.80 C ATOM 555 C ASP A 36 14.434 7.053 -6.942 1.00 3.12 C ATOM 556 O ASP A 36 14.831 7.895 -7.743 1.00 3.82 O ATOM 557 CB ASP A 36 14.652 6.848 -4.488 1.00 3.08 C ATOM 558 CG ASP A 36 16.042 7.455 -4.434 1.00 3.97 C ATOM 559 OD1 ASP A 36 16.944 6.950 -5.129 1.00 4.20 O ATOM 560 OD2 ASP A 36 16.237 8.443 -3.705 1.00 4.62 O ATOM 0 H ASP A 36 12.352 6.080 -6.185 1.00 2.13 H new ATOM 0 HA ASP A 36 13.788 8.517 -5.514 1.00 2.80 H new ATOM 0 HB2 ASP A 36 14.144 7.020 -3.539 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.732 5.768 -4.616 1.00 3.08 H new ATOM 565 N ILE A 37 14.422 5.749 -7.154 1.00 2.97 N ATOM 566 CA ILE A 37 14.954 5.099 -8.350 1.00 3.62 C ATOM 567 C ILE A 37 14.485 3.660 -8.363 1.00 3.68 C ATOM 568 O ILE A 37 14.923 2.847 -9.174 1.00 4.36 O ATOM 569 CB ILE A 37 16.481 5.021 -8.334 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.882 4.398 -7.008 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.149 6.371 -8.577 1.00 4.75 C ATOM 572 CD1 ILE A 37 18.349 4.539 -6.655 1.00 5.00 C ATOM 0 H ILE A 37 14.031 5.089 -6.482 1.00 2.97 H new ATOM 0 HA ILE A 37 14.615 5.681 -9.207 1.00 3.62 H new ATOM 0 HB ILE A 37 16.830 4.403 -9.161 1.00 4.24 H new ATOM 0 HG12 ILE A 37 16.287 4.852 -6.215 1.00 4.13 H new ATOM 0 HG13 ILE A 37 16.629 3.338 -7.030 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.232 6.250 -8.554 1.00 4.75 H new ATOM 0 HG22 ILE A 37 16.847 6.756 -9.551 1.00 4.75 H new ATOM 0 HG23 ILE A 37 16.845 7.072 -7.800 1.00 4.75 H new ATOM 0 HD11 ILE A 37 18.539 4.064 -5.693 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.956 4.059 -7.423 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.609 5.596 -6.596 1.00 5.00 H new ATOM 584 N GLY A 38 13.573 3.372 -7.462 1.00 3.22 N ATOM 585 CA GLY A 38 13.266 2.015 -7.113 1.00 3.64 C ATOM 586 C GLY A 38 12.166 2.010 -6.110 1.00 3.45 C ATOM 587 O GLY A 38 11.137 1.373 -6.301 1.00 4.13 O ATOM 0 H GLY A 38 13.029 4.072 -6.957 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.969 1.456 -8.000 1.00 3.64 H new ATOM 0 HA3 GLY A 38 14.149 1.522 -6.706 1.00 3.64 H new ATOM 591 N ASP A 39 12.377 2.791 -5.055 1.00 2.80 N ATOM 592 CA ASP A 39 11.406 2.927 -4.001 1.00 2.71 C ATOM 593 C ASP A 39 11.758 4.032 -3.064 1.00 2.33 C ATOM 594 O ASP A 39 12.925 4.333 -2.848 1.00 2.74 O ATOM 595 CB ASP A 39 11.318 1.654 -3.235 1.00 3.05 C ATOM 596 CG ASP A 39 9.904 1.205 -3.009 1.00 3.76 C ATOM 597 OD1 ASP A 39 9.140 1.212 -3.981 1.00 4.31 O ATOM 598 OD2 ASP A 39 9.559 0.854 -1.869 1.00 4.14 O ATOM 0 H ASP A 39 13.225 3.341 -4.917 1.00 2.80 H new ATOM 0 HA ASP A 39 10.447 3.162 -4.464 1.00 2.71 H new ATOM 0 HB2 ASP A 39 11.860 0.875 -3.771 1.00 3.05 H new ATOM 0 HB3 ASP A 39 11.812 1.781 -2.272 1.00 3.05 H new ATOM 603 N VAL A 40 10.687 4.670 -2.651 1.00 1.99 N ATOM 604 CA VAL A 40 10.574 5.532 -1.471 1.00 2.05 C ATOM 605 C VAL A 40 11.891 6.048 -0.920 1.00 2.30 C ATOM 606 O VAL A 40 12.222 7.233 -0.991 1.00 2.96 O ATOM 607 CB VAL A 40 9.788 4.764 -0.367 1.00 1.94 C ATOM 608 CG1 VAL A 40 10.118 3.282 -0.293 1.00 2.24 C ATOM 609 CG2 VAL A 40 10.026 5.350 0.987 1.00 2.34 C ATOM 0 H VAL A 40 9.804 4.603 -3.158 1.00 1.99 H new ATOM 0 HA VAL A 40 10.042 6.427 -1.793 1.00 2.05 H new ATOM 0 HB VAL A 40 8.743 4.870 -0.659 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.531 2.818 0.499 1.00 2.24 H new ATOM 0 HG12 VAL A 40 9.881 2.808 -1.246 1.00 2.24 H new ATOM 0 HG13 VAL A 40 11.179 3.156 -0.079 1.00 2.24 H new ATOM 0 HG21 VAL A 40 9.461 4.788 1.731 1.00 2.34 H new ATOM 0 HG22 VAL A 40 11.089 5.299 1.224 1.00 2.34 H new ATOM 0 HG23 VAL A 40 9.702 6.391 0.995 1.00 2.34 H new ATOM 619 N THR A 41 12.605 5.116 -0.404 1.00 2.14 N ATOM 620 CA THR A 41 13.876 5.330 0.250 1.00 2.64 C ATOM 621 C THR A 41 14.760 4.259 -0.279 1.00 2.56 C ATOM 622 O THR A 41 14.783 3.160 0.269 1.00 2.86 O ATOM 623 CB THR A 41 13.802 5.178 1.770 1.00 3.16 C ATOM 624 OG1 THR A 41 12.730 5.963 2.307 1.00 3.46 O ATOM 625 CG2 THR A 41 15.115 5.596 2.419 1.00 3.83 C ATOM 0 H THR A 41 12.322 4.136 -0.418 1.00 2.14 H new ATOM 0 HA THR A 41 14.225 6.344 0.056 1.00 2.64 H new ATOM 0 HB THR A 41 13.617 4.127 1.990 1.00 3.16 H new ATOM 0 HG1 THR A 41 12.698 5.851 3.280 1.00 3.46 H new ATOM 0 HG21 THR A 41 15.040 5.480 3.500 1.00 3.83 H new ATOM 0 HG22 THR A 41 15.923 4.969 2.042 1.00 3.83 H new ATOM 0 HG23 THR A 41 15.323 6.639 2.180 1.00 3.83 H new ATOM 633 N PRO A 42 15.513 4.588 -1.317 1.00 2.63 N ATOM 634 CA PRO A 42 15.918 3.660 -2.346 1.00 2.78 C ATOM 635 C PRO A 42 16.130 2.263 -1.845 1.00 2.23 C ATOM 636 O PRO A 42 17.224 1.876 -1.433 1.00 2.68 O ATOM 637 CB PRO A 42 17.192 4.267 -2.917 1.00 3.58 C ATOM 638 CG PRO A 42 17.452 5.493 -2.102 1.00 3.83 C ATOM 639 CD PRO A 42 16.122 5.886 -1.534 1.00 3.17 C ATOM 0 HA PRO A 42 15.138 3.537 -3.097 1.00 2.78 H new ATOM 0 HB2 PRO A 42 18.025 3.567 -2.849 1.00 3.58 H new ATOM 0 HB3 PRO A 42 17.070 4.515 -3.971 1.00 3.58 H new ATOM 0 HG2 PRO A 42 18.173 5.292 -1.310 1.00 3.83 H new ATOM 0 HG3 PRO A 42 17.868 6.292 -2.716 1.00 3.83 H new ATOM 0 HD2 PRO A 42 16.221 6.454 -0.609 1.00 3.17 H new ATOM 0 HD3 PRO A 42 15.545 6.501 -2.225 1.00 3.17 H new ATOM 647 N ASP A 43 15.049 1.513 -1.882 1.00 1.68 N ATOM 648 CA ASP A 43 15.080 0.160 -1.332 1.00 2.02 C ATOM 649 C ASP A 43 14.225 -0.779 -2.138 1.00 1.92 C ATOM 650 O ASP A 43 14.725 -1.698 -2.783 1.00 2.45 O ATOM 651 CB ASP A 43 14.576 0.163 0.120 1.00 2.73 C ATOM 652 CG ASP A 43 14.656 -1.200 0.790 1.00 3.63 C ATOM 653 OD1 ASP A 43 13.929 -2.119 0.360 1.00 4.26 O ATOM 654 OD2 ASP A 43 15.459 -1.374 1.727 1.00 4.00 O ATOM 0 H ASP A 43 14.153 1.801 -2.276 1.00 1.68 H new ATOM 0 HA ASP A 43 16.114 -0.182 -1.368 1.00 2.02 H new ATOM 0 HB2 ASP A 43 15.161 0.879 0.698 1.00 2.73 H new ATOM 0 HB3 ASP A 43 13.542 0.508 0.137 1.00 2.73 H new ATOM 659 N GLY A 44 12.941 -0.520 -2.121 1.00 1.56 N ATOM 660 CA GLY A 44 12.001 -1.476 -2.655 1.00 1.72 C ATOM 661 C GLY A 44 11.140 -2.032 -1.555 1.00 1.52 C ATOM 662 O GLY A 44 10.809 -3.224 -1.532 1.00 2.01 O ATOM 0 H GLY A 44 12.526 0.334 -1.748 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.376 -0.999 -3.409 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.537 -2.285 -3.151 1.00 1.72 H new ATOM 666 N ARG A 45 10.811 -1.146 -0.635 1.00 1.08 N ATOM 667 CA ARG A 45 9.941 -1.426 0.468 1.00 1.04 C ATOM 668 C ARG A 45 8.572 -1.825 -0.045 1.00 0.95 C ATOM 669 O ARG A 45 7.963 -2.780 0.432 1.00 1.30 O ATOM 670 CB ARG A 45 9.841 -0.161 1.302 1.00 1.03 C ATOM 671 CG ARG A 45 11.053 0.083 2.187 1.00 1.37 C ATOM 672 CD ARG A 45 10.917 1.378 2.966 1.00 1.78 C ATOM 673 NE ARG A 45 12.080 1.640 3.817 1.00 2.21 N ATOM 674 CZ ARG A 45 12.035 2.387 4.924 1.00 2.73 C ATOM 675 NH1 ARG A 45 10.878 2.878 5.353 1.00 3.14 N ATOM 676 NH2 ARG A 45 13.144 2.618 5.613 1.00 3.34 N ATOM 0 H ARG A 45 11.157 -0.186 -0.643 1.00 1.08 H new ATOM 0 HA ARG A 45 10.330 -2.248 1.069 1.00 1.04 H new ATOM 0 HB2 ARG A 45 9.709 0.693 0.637 1.00 1.03 H new ATOM 0 HB3 ARG A 45 8.950 -0.218 1.928 1.00 1.03 H new ATOM 0 HG2 ARG A 45 11.173 -0.750 2.880 1.00 1.37 H new ATOM 0 HG3 ARG A 45 11.953 0.119 1.573 1.00 1.37 H new ATOM 0 HD2 ARG A 45 10.785 2.206 2.270 1.00 1.78 H new ATOM 0 HD3 ARG A 45 10.020 1.335 3.584 1.00 1.78 H new ATOM 0 HE ARG A 45 12.974 1.229 3.550 1.00 2.21 H new ATOM 0 HH11 ARG A 45 10.020 2.685 4.837 1.00 3.14 H new ATOM 0 HH12 ARG A 45 10.848 3.448 6.198 1.00 3.14 H new ATOM 0 HH21 ARG A 45 14.031 2.226 5.298 1.00 3.34 H new ATOM 0 HH22 ARG A 45 13.110 3.188 6.458 1.00 3.34 H new ATOM 690 N PHE A 46 8.124 -1.102 -1.050 1.00 0.77 N ATOM 691 CA PHE A 46 6.851 -1.325 -1.659 1.00 0.81 C ATOM 692 C PHE A 46 6.936 -2.426 -2.718 1.00 0.98 C ATOM 693 O PHE A 46 7.883 -2.487 -3.502 1.00 1.61 O ATOM 694 CB PHE A 46 6.392 -0.046 -2.366 1.00 1.33 C ATOM 695 CG PHE A 46 6.146 1.184 -1.517 1.00 1.09 C ATOM 696 CD1 PHE A 46 4.942 1.374 -0.872 1.00 1.28 C ATOM 697 CD2 PHE A 46 7.096 2.191 -1.441 1.00 1.27 C ATOM 698 CE1 PHE A 46 4.698 2.525 -0.150 1.00 1.77 C ATOM 699 CE2 PHE A 46 6.852 3.355 -0.730 1.00 1.79 C ATOM 700 CZ PHE A 46 5.652 3.517 -0.079 1.00 2.07 C ATOM 0 H PHE A 46 8.650 -0.333 -1.465 1.00 0.77 H new ATOM 0 HA PHE A 46 6.153 -1.618 -0.874 1.00 0.81 H new ATOM 0 HB2 PHE A 46 7.141 0.209 -3.115 1.00 1.33 H new ATOM 0 HB3 PHE A 46 5.470 -0.272 -2.902 1.00 1.33 H new ATOM 0 HD1 PHE A 46 4.179 0.612 -0.933 1.00 1.28 H new ATOM 0 HD2 PHE A 46 8.043 2.066 -1.945 1.00 1.27 H new ATOM 0 HE1 PHE A 46 3.755 2.649 0.362 1.00 1.77 H new ATOM 0 HE2 PHE A 46 7.601 4.132 -0.687 1.00 1.79 H new ATOM 0 HZ PHE A 46 5.458 4.417 0.485 1.00 2.07 H new ATOM 710 N SER A 47 5.949 -3.303 -2.717 1.00 0.83 N ATOM 711 CA SER A 47 5.722 -4.215 -3.824 1.00 1.07 C ATOM 712 C SER A 47 4.223 -4.409 -3.966 1.00 1.07 C ATOM 713 O SER A 47 3.694 -5.491 -3.730 1.00 1.22 O ATOM 714 CB SER A 47 6.422 -5.552 -3.578 1.00 1.34 C ATOM 715 OG SER A 47 6.379 -6.380 -4.727 1.00 1.91 O ATOM 0 H SER A 47 5.283 -3.403 -1.951 1.00 0.83 H new ATOM 0 HA SER A 47 6.136 -3.800 -4.743 1.00 1.07 H new ATOM 0 HB2 SER A 47 7.460 -5.374 -3.295 1.00 1.34 H new ATOM 0 HB3 SER A 47 5.947 -6.064 -2.741 1.00 1.34 H new ATOM 0 HG SER A 47 6.836 -7.226 -4.538 1.00 1.91 H new ATOM 721 N ILE A 48 3.541 -3.326 -4.319 1.00 1.27 N ATOM 722 CA ILE A 48 2.084 -3.291 -4.291 1.00 1.50 C ATOM 723 C ILE A 48 1.471 -4.147 -5.394 1.00 1.43 C ATOM 724 O ILE A 48 1.863 -4.073 -6.563 1.00 1.75 O ATOM 725 CB ILE A 48 1.515 -1.840 -4.391 1.00 2.21 C ATOM 726 CG1 ILE A 48 1.584 -1.285 -5.816 1.00 2.84 C ATOM 727 CG2 ILE A 48 2.264 -0.902 -3.458 1.00 2.84 C ATOM 728 CD1 ILE A 48 2.992 -1.163 -6.338 1.00 3.19 C ATOM 0 H ILE A 48 3.976 -2.457 -4.629 1.00 1.27 H new ATOM 0 HA ILE A 48 1.804 -3.704 -3.322 1.00 1.50 H new ATOM 0 HB ILE A 48 0.467 -1.899 -4.097 1.00 2.21 H new ATOM 0 HG12 ILE A 48 1.012 -1.934 -6.480 1.00 2.84 H new ATOM 0 HG13 ILE A 48 1.108 -0.305 -5.841 1.00 2.84 H new ATOM 0 HG21 ILE A 48 1.851 0.103 -3.544 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.159 -1.251 -2.431 1.00 2.84 H new ATOM 0 HG23 ILE A 48 3.320 -0.885 -3.730 1.00 2.84 H new ATOM 0 HD11 ILE A 48 2.971 -0.764 -7.352 1.00 3.19 H new ATOM 0 HD12 ILE A 48 3.561 -0.491 -5.696 1.00 3.19 H new ATOM 0 HD13 ILE A 48 3.464 -2.145 -6.345 1.00 3.19 H new ATOM 740 N ASP A 49 0.553 -4.997 -4.997 1.00 1.31 N ATOM 741 CA ASP A 49 -0.366 -5.608 -5.939 1.00 1.69 C ATOM 742 C ASP A 49 -1.654 -6.027 -5.243 1.00 1.64 C ATOM 743 O ASP A 49 -1.665 -6.484 -4.100 1.00 1.41 O ATOM 744 CB ASP A 49 0.270 -6.820 -6.638 1.00 2.12 C ATOM 745 CG ASP A 49 0.403 -8.042 -5.744 1.00 2.77 C ATOM 746 OD1 ASP A 49 -0.541 -8.863 -5.708 1.00 3.31 O ATOM 747 OD2 ASP A 49 1.462 -8.204 -5.099 1.00 3.22 O ATOM 0 H ASP A 49 0.420 -5.284 -4.027 1.00 1.31 H new ATOM 0 HA ASP A 49 -0.600 -4.860 -6.697 1.00 1.69 H new ATOM 0 HB2 ASP A 49 -0.331 -7.082 -7.509 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.258 -6.540 -7.004 1.00 2.12 H new ATOM 752 N THR A 50 -2.738 -5.772 -5.952 1.00 2.02 N ATOM 753 CA THR A 50 -4.077 -6.265 -5.651 1.00 2.18 C ATOM 754 C THR A 50 -4.161 -7.741 -5.247 1.00 2.22 C ATOM 755 O THR A 50 -4.826 -8.066 -4.274 1.00 2.15 O ATOM 756 CB THR A 50 -4.994 -6.044 -6.865 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.259 -6.267 -8.076 1.00 3.22 O ATOM 758 CG2 THR A 50 -5.567 -4.639 -6.865 1.00 3.25 C ATOM 0 H THR A 50 -2.712 -5.191 -6.790 1.00 2.02 H new ATOM 0 HA THR A 50 -4.395 -5.692 -4.780 1.00 2.18 H new ATOM 0 HB THR A 50 -5.820 -6.752 -6.803 1.00 2.76 H new ATOM 0 HG1 THR A 50 -4.848 -6.127 -8.847 1.00 3.22 H new ATOM 0 HG21 THR A 50 -6.212 -4.509 -7.734 1.00 3.25 H new ATOM 0 HG22 THR A 50 -6.148 -4.483 -5.956 1.00 3.25 H new ATOM 0 HG23 THR A 50 -4.754 -3.914 -6.905 1.00 3.25 H new ATOM 766 N LEU A 51 -3.471 -8.608 -5.985 1.00 2.53 N ATOM 767 CA LEU A 51 -3.912 -9.998 -6.171 1.00 2.91 C ATOM 768 C LEU A 51 -4.195 -10.775 -4.877 1.00 2.86 C ATOM 769 O LEU A 51 -5.177 -11.515 -4.814 1.00 3.11 O ATOM 770 CB LEU A 51 -2.859 -10.748 -6.990 1.00 3.32 C ATOM 771 CG LEU A 51 -3.226 -12.181 -7.386 1.00 3.88 C ATOM 772 CD1 LEU A 51 -4.441 -12.191 -8.297 1.00 4.31 C ATOM 773 CD2 LEU A 51 -2.046 -12.862 -8.065 1.00 4.45 C ATOM 0 H LEU A 51 -2.602 -8.377 -6.467 1.00 2.53 H new ATOM 0 HA LEU A 51 -4.870 -9.938 -6.688 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -2.658 -10.179 -7.898 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -1.931 -10.774 -6.419 1.00 3.32 H new ATOM 0 HG LEU A 51 -3.473 -12.735 -6.480 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -4.685 -13.219 -8.567 1.00 4.31 H new ATOM 0 HD12 LEU A 51 -5.288 -11.741 -7.779 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -4.223 -11.621 -9.200 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -2.322 -13.880 -8.340 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -1.771 -12.306 -8.961 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -1.198 -12.889 -7.380 1.00 4.45 H new ATOM 785 N ARG A 52 -3.363 -10.627 -3.856 1.00 2.70 N ATOM 786 CA ARG A 52 -3.622 -11.297 -2.578 1.00 2.89 C ATOM 787 C ARG A 52 -4.911 -10.770 -1.930 1.00 2.74 C ATOM 788 O ARG A 52 -5.835 -11.522 -1.610 1.00 3.03 O ATOM 789 CB ARG A 52 -2.427 -11.140 -1.635 1.00 3.01 C ATOM 790 CG ARG A 52 -2.533 -11.992 -0.382 1.00 3.73 C ATOM 791 CD ARG A 52 -1.244 -12.751 -0.110 1.00 4.23 C ATOM 792 NE ARG A 52 -0.140 -11.869 0.267 1.00 4.78 N ATOM 793 CZ ARG A 52 1.150 -12.204 0.179 1.00 5.52 C ATOM 794 NH1 ARG A 52 1.512 -13.359 -0.378 1.00 5.84 N ATOM 795 NH2 ARG A 52 2.079 -11.374 0.636 1.00 6.26 N ATOM 0 H ARG A 52 -2.515 -10.060 -3.880 1.00 2.70 H new ATOM 0 HA ARG A 52 -3.761 -12.360 -2.774 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -1.514 -11.404 -2.169 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -2.336 -10.093 -1.347 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -2.769 -11.357 0.472 1.00 3.73 H new ATOM 0 HG3 ARG A 52 -3.356 -12.699 -0.490 1.00 3.73 H new ATOM 0 HD2 ARG A 52 -1.414 -13.475 0.687 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -0.965 -13.316 -0.999 1.00 4.23 H new ATOM 0 HE ARG A 52 -0.370 -10.940 0.619 1.00 4.78 H new ATOM 0 HH11 ARG A 52 0.802 -13.995 -0.741 1.00 5.84 H new ATOM 0 HH12 ARG A 52 2.499 -13.607 -0.441 1.00 5.84 H new ATOM 0 HH21 ARG A 52 1.807 -10.484 1.053 1.00 6.26 H new ATOM 0 HH22 ARG A 52 3.065 -11.626 0.571 1.00 6.26 H new ATOM 809 N CYS A 53 -4.910 -9.466 -1.724 1.00 2.45 N ATOM 810 CA CYS A 53 -6.023 -8.699 -1.171 1.00 2.49 C ATOM 811 C CYS A 53 -7.227 -8.702 -2.131 1.00 2.65 C ATOM 812 O CYS A 53 -7.121 -9.192 -3.257 1.00 2.79 O ATOM 813 CB CYS A 53 -5.590 -7.286 -0.791 1.00 2.60 C ATOM 814 SG CYS A 53 -6.842 -6.382 0.142 1.00 3.04 S ATOM 0 H CYS A 53 -4.102 -8.883 -1.945 1.00 2.45 H new ATOM 0 HA CYS A 53 -6.346 -9.186 -0.251 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -4.676 -7.340 -0.200 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -5.351 -6.730 -1.698 1.00 2.60 H new ATOM 0 HG CYS A 53 -6.397 -5.194 0.428 1.00 3.04 H new ATOM 819 N VAL A 54 -8.381 -8.202 -1.664 1.00 2.91 N ATOM 820 CA VAL A 54 -9.688 -8.428 -2.301 1.00 3.32 C ATOM 821 C VAL A 54 -10.127 -9.863 -2.046 1.00 3.50 C ATOM 822 O VAL A 54 -10.842 -10.489 -2.830 1.00 4.01 O ATOM 823 CB VAL A 54 -9.690 -8.135 -3.836 1.00 3.67 C ATOM 824 CG1 VAL A 54 -11.112 -8.047 -4.375 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.933 -6.855 -4.165 1.00 3.77 C ATOM 0 H VAL A 54 -8.434 -7.624 -0.825 1.00 2.91 H new ATOM 0 HA VAL A 54 -10.389 -7.723 -1.854 1.00 3.32 H new ATOM 0 HB VAL A 54 -9.180 -8.968 -4.319 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -11.083 -7.842 -5.445 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -11.627 -8.992 -4.200 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -11.645 -7.244 -3.866 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.956 -6.685 -5.241 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -9.402 -6.014 -3.654 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -7.898 -6.949 -3.835 1.00 3.77 H new ATOM 835 N GLY A 55 -9.658 -10.375 -0.922 1.00 3.31 N ATOM 836 CA GLY A 55 -9.997 -11.706 -0.503 1.00 3.81 C ATOM 837 C GLY A 55 -10.820 -11.745 0.779 1.00 3.97 C ATOM 838 O GLY A 55 -10.352 -12.281 1.781 1.00 4.19 O ATOM 0 H GLY A 55 -9.037 -9.877 -0.284 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -10.555 -12.199 -1.299 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -9.080 -12.277 -0.355 1.00 3.81 H new ATOM 842 N GLY A 56 -12.048 -11.198 0.760 1.00 4.09 N ATOM 843 CA GLY A 56 -12.939 -11.402 1.898 1.00 4.39 C ATOM 844 C GLY A 56 -12.446 -10.829 3.224 1.00 4.05 C ATOM 845 O GLY A 56 -12.333 -11.572 4.203 1.00 4.42 O ATOM 0 H GLY A 56 -12.428 -10.635 -0.001 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -13.906 -10.956 1.666 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -13.103 -12.472 2.022 1.00 4.39 H new ATOM 849 N CYS A 57 -12.170 -9.524 3.296 1.00 3.52 N ATOM 850 CA CYS A 57 -11.338 -8.995 4.377 1.00 3.24 C ATOM 851 C CYS A 57 -11.997 -7.752 4.975 1.00 3.09 C ATOM 852 O CYS A 57 -11.906 -7.510 6.179 1.00 3.16 O ATOM 853 CB CYS A 57 -10.027 -8.438 3.819 1.00 2.99 C ATOM 854 SG CYS A 57 -9.402 -9.303 2.371 1.00 3.26 S ATOM 0 H CYS A 57 -12.504 -8.826 2.631 1.00 3.52 H new ATOM 0 HA CYS A 57 -11.196 -9.809 5.088 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -10.173 -7.388 3.564 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -9.270 -8.474 4.602 1.00 2.99 H new ATOM 0 HG CYS A 57 -8.292 -8.750 1.981 1.00 3.26 H new ATOM 859 N ALA A 58 -12.682 -7.003 4.117 1.00 3.13 N ATOM 860 CA ALA A 58 -13.085 -5.620 4.380 1.00 3.16 C ATOM 861 C ALA A 58 -13.768 -5.353 5.728 1.00 3.34 C ATOM 862 O ALA A 58 -13.731 -4.213 6.195 1.00 3.37 O ATOM 863 CB ALA A 58 -13.986 -5.137 3.259 1.00 3.64 C ATOM 0 H ALA A 58 -12.979 -7.343 3.203 1.00 3.13 H new ATOM 0 HA ALA A 58 -12.148 -5.065 4.429 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -14.287 -4.108 3.452 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -13.447 -5.186 2.313 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.871 -5.770 3.205 1.00 3.64 H new ATOM 869 N LEU A 59 -14.436 -6.329 6.351 1.00 3.64 N ATOM 870 CA LEU A 59 -15.064 -6.029 7.642 1.00 3.95 C ATOM 871 C LEU A 59 -14.015 -5.912 8.764 1.00 3.73 C ATOM 872 O LEU A 59 -14.356 -5.732 9.935 1.00 4.11 O ATOM 873 CB LEU A 59 -16.088 -7.117 7.992 1.00 4.52 C ATOM 874 CG LEU A 59 -17.027 -6.788 9.157 1.00 4.95 C ATOM 875 CD1 LEU A 59 -17.901 -5.592 8.815 1.00 5.44 C ATOM 876 CD2 LEU A 59 -17.886 -7.991 9.508 1.00 5.35 C ATOM 0 H LEU A 59 -14.553 -7.282 6.008 1.00 3.64 H new ATOM 0 HA LEU A 59 -15.571 -5.068 7.555 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -16.692 -7.321 7.108 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -15.550 -8.035 8.230 1.00 4.52 H new ATOM 0 HG LEU A 59 -16.420 -6.535 10.026 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -18.562 -5.372 9.654 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -17.270 -4.726 8.614 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -18.499 -5.819 7.932 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -18.546 -7.737 10.338 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -18.484 -8.276 8.642 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -17.245 -8.824 9.796 1.00 5.35 H new ATOM 888 N ALA A 60 -12.744 -6.023 8.405 1.00 3.22 N ATOM 889 CA ALA A 60 -11.646 -5.441 9.157 1.00 3.14 C ATOM 890 C ALA A 60 -10.933 -4.468 8.233 1.00 2.75 C ATOM 891 O ALA A 60 -11.051 -4.612 7.016 1.00 2.52 O ATOM 892 CB ALA A 60 -10.701 -6.525 9.661 1.00 3.17 C ATOM 0 H ALA A 60 -12.444 -6.528 7.571 1.00 3.22 H new ATOM 0 HA ALA A 60 -12.016 -4.918 10.039 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -9.886 -6.066 10.221 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -11.246 -7.210 10.310 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -10.293 -7.075 8.813 1.00 3.17 H new ATOM 898 N PRO A 61 -10.178 -3.483 8.718 1.00 2.94 N ATOM 899 CA PRO A 61 -9.262 -2.795 7.828 1.00 2.76 C ATOM 900 C PRO A 61 -8.042 -3.673 7.569 1.00 2.12 C ATOM 901 O PRO A 61 -7.302 -4.007 8.498 1.00 2.13 O ATOM 902 CB PRO A 61 -8.871 -1.533 8.616 1.00 3.40 C ATOM 903 CG PRO A 61 -9.743 -1.521 9.839 1.00 3.83 C ATOM 904 CD PRO A 61 -10.171 -2.942 10.074 1.00 3.56 C ATOM 0 HA PRO A 61 -9.692 -2.561 6.854 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -7.816 -1.555 8.889 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -9.026 -0.636 8.017 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -9.198 -1.133 10.700 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -10.608 -0.875 9.692 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -9.477 -3.476 10.723 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.154 -3.000 10.542 1.00 3.56 H new ATOM 912 N ILE A 62 -7.823 -4.039 6.316 1.00 1.88 N ATOM 913 CA ILE A 62 -6.620 -4.763 5.932 1.00 1.44 C ATOM 914 C ILE A 62 -5.706 -3.887 5.093 1.00 1.43 C ATOM 915 O ILE A 62 -6.170 -3.243 4.150 1.00 1.92 O ATOM 916 CB ILE A 62 -6.946 -6.077 5.160 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.317 -7.208 6.128 1.00 2.26 C ATOM 918 CG2 ILE A 62 -5.781 -6.514 4.278 1.00 2.41 C ATOM 919 CD1 ILE A 62 -8.635 -7.011 6.838 1.00 2.69 C ATOM 0 H ILE A 62 -8.463 -3.847 5.546 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.109 -5.035 6.856 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.802 -5.866 4.519 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -7.352 -8.147 5.575 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -6.527 -7.306 6.873 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -6.045 -7.433 3.756 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -5.563 -5.733 3.550 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -4.901 -6.689 4.897 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -8.820 -7.855 7.502 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -8.600 -6.091 7.422 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -9.438 -6.944 6.103 1.00 2.69 H new ATOM 931 N VAL A 63 -4.422 -3.844 5.430 1.00 1.10 N ATOM 932 CA VAL A 63 -3.423 -3.407 4.482 1.00 1.04 C ATOM 933 C VAL A 63 -2.228 -4.311 4.620 1.00 0.79 C ATOM 934 O VAL A 63 -1.742 -4.518 5.722 1.00 0.90 O ATOM 935 CB VAL A 63 -2.983 -1.958 4.704 1.00 1.33 C ATOM 936 CG1 VAL A 63 -2.211 -1.453 3.500 1.00 1.73 C ATOM 937 CG2 VAL A 63 -4.180 -1.078 5.014 1.00 1.87 C ATOM 0 H VAL A 63 -4.058 -4.105 6.346 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.859 -3.456 3.484 1.00 1.04 H new ATOM 0 HB VAL A 63 -2.317 -1.918 5.566 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -1.904 -0.421 3.671 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -1.328 -2.074 3.347 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -2.845 -1.501 2.615 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -3.847 -0.052 5.169 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -4.881 -1.110 4.180 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -4.673 -1.439 5.916 1.00 1.87 H new ATOM 947 N MET A 64 -1.765 -4.917 3.560 1.00 0.71 N ATOM 948 CA MET A 64 -0.613 -5.754 3.721 1.00 0.62 C ATOM 949 C MET A 64 0.557 -5.148 3.013 1.00 0.58 C ATOM 950 O MET A 64 0.401 -4.607 1.943 1.00 0.71 O ATOM 951 CB MET A 64 -0.869 -7.156 3.189 1.00 0.74 C ATOM 952 CG MET A 64 0.294 -8.084 3.461 1.00 0.74 C ATOM 953 SD MET A 64 0.131 -9.672 2.628 1.00 0.93 S ATOM 954 CE MET A 64 -1.331 -10.303 3.446 1.00 1.65 C ATOM 0 H MET A 64 -2.148 -4.852 2.617 1.00 0.71 H new ATOM 0 HA MET A 64 -0.397 -5.831 4.787 1.00 0.62 H new ATOM 0 HB2 MET A 64 -1.771 -7.560 3.649 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.053 -7.109 2.116 1.00 0.74 H new ATOM 0 HG2 MET A 64 1.218 -7.604 3.140 1.00 0.74 H new ATOM 0 HG3 MET A 64 0.377 -8.249 4.535 1.00 0.74 H new ATOM 0 HE1 MET A 64 -1.424 -11.372 3.252 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.248 -10.135 4.520 1.00 1.65 H new ATOM 0 HE3 MET A 64 -2.212 -9.787 3.065 1.00 1.65 H new ATOM 964 N VAL A 65 1.701 -5.171 3.662 1.00 0.53 N ATOM 965 CA VAL A 65 2.977 -5.035 2.989 1.00 0.52 C ATOM 966 C VAL A 65 3.793 -6.229 3.372 1.00 0.54 C ATOM 967 O VAL A 65 4.126 -6.360 4.533 1.00 0.60 O ATOM 968 CB VAL A 65 3.758 -3.781 3.423 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.681 -2.676 2.392 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.249 -3.300 4.754 1.00 0.74 C ATOM 0 H VAL A 65 1.774 -5.285 4.673 1.00 0.53 H new ATOM 0 HA VAL A 65 2.793 -4.952 1.918 1.00 0.52 H new ATOM 0 HB VAL A 65 4.808 -4.057 3.515 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.246 -1.812 2.742 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.101 -3.028 1.450 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.640 -2.391 2.241 1.00 0.76 H new ATOM 0 HG21 VAL A 65 3.805 -2.413 5.057 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.190 -3.055 4.672 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.383 -4.084 5.500 1.00 0.74 H new ATOM 980 N GLY A 66 4.112 -7.080 2.429 1.00 0.58 N ATOM 981 CA GLY A 66 4.892 -8.253 2.718 1.00 0.69 C ATOM 982 C GLY A 66 4.437 -8.956 3.966 1.00 0.75 C ATOM 983 O GLY A 66 3.265 -8.902 4.368 1.00 1.10 O ATOM 0 H GLY A 66 3.841 -6.980 1.451 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.832 -8.942 1.875 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.939 -7.971 2.825 1.00 0.69 H new ATOM 987 N GLU A 67 5.407 -9.506 4.630 1.00 0.91 N ATOM 988 CA GLU A 67 5.206 -10.152 5.915 1.00 1.04 C ATOM 989 C GLU A 67 5.128 -9.089 7.012 1.00 1.02 C ATOM 990 O GLU A 67 5.434 -9.351 8.175 1.00 1.22 O ATOM 991 CB GLU A 67 6.374 -11.096 6.198 1.00 1.30 C ATOM 992 CG GLU A 67 6.736 -11.993 5.025 1.00 1.80 C ATOM 993 CD GLU A 67 5.696 -13.055 4.746 1.00 2.46 C ATOM 994 OE1 GLU A 67 4.637 -12.729 4.171 1.00 3.01 O ATOM 995 OE2 GLU A 67 5.947 -14.232 5.083 1.00 2.99 O ATOM 0 H GLU A 67 6.373 -9.526 4.303 1.00 0.91 H new ATOM 0 HA GLU A 67 4.277 -10.722 5.896 1.00 1.04 H new ATOM 0 HB2 GLU A 67 7.247 -10.506 6.475 1.00 1.30 H new ATOM 0 HB3 GLU A 67 6.125 -11.719 7.057 1.00 1.30 H new ATOM 0 HG2 GLU A 67 6.868 -11.380 4.134 1.00 1.80 H new ATOM 0 HG3 GLU A 67 7.693 -12.474 5.225 1.00 1.80 H new ATOM 1002 N LYS A 68 4.719 -7.881 6.625 1.00 0.86 N ATOM 1003 CA LYS A 68 4.706 -6.747 7.531 1.00 0.93 C ATOM 1004 C LYS A 68 3.267 -6.425 7.914 1.00 0.87 C ATOM 1005 O LYS A 68 2.975 -6.164 9.079 1.00 1.06 O ATOM 1006 CB LYS A 68 5.362 -5.499 6.890 1.00 0.94 C ATOM 1007 CG LYS A 68 6.712 -5.708 6.178 1.00 1.04 C ATOM 1008 CD LYS A 68 7.859 -6.008 7.146 1.00 1.33 C ATOM 1009 CE LYS A 68 7.811 -7.421 7.703 1.00 1.94 C ATOM 1010 NZ LYS A 68 9.032 -7.758 8.478 1.00 2.62 N ATOM 0 H LYS A 68 4.391 -7.668 5.683 1.00 0.86 H new ATOM 0 HA LYS A 68 5.283 -7.013 8.417 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.660 -5.079 6.169 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.503 -4.751 7.671 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.619 -6.530 5.468 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.955 -4.815 5.602 1.00 1.04 H new ATOM 0 HD2 LYS A 68 8.809 -5.858 6.633 1.00 1.33 H new ATOM 0 HD3 LYS A 68 7.826 -5.297 7.971 1.00 1.33 H new ATOM 0 HE2 LYS A 68 6.935 -7.528 8.343 1.00 1.94 H new ATOM 0 HE3 LYS A 68 7.696 -8.130 6.883 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 8.957 -8.730 8.839 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 9.866 -7.681 7.862 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 9.129 -7.099 9.276 1.00 2.62 H new ATOM 1024 N VAL A 69 2.380 -6.502 6.918 1.00 0.69 N ATOM 1025 CA VAL A 69 0.948 -6.152 7.080 1.00 0.67 C ATOM 1026 C VAL A 69 0.720 -4.819 7.830 1.00 0.75 C ATOM 1027 O VAL A 69 0.742 -4.771 9.062 1.00 0.98 O ATOM 1028 CB VAL A 69 0.169 -7.283 7.789 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -1.297 -6.909 7.972 1.00 1.44 C ATOM 1030 CG2 VAL A 69 0.293 -8.583 7.008 1.00 1.51 C ATOM 0 H VAL A 69 2.624 -6.807 5.976 1.00 0.69 H new ATOM 0 HA VAL A 69 0.567 -6.024 6.067 1.00 0.67 H new ATOM 0 HB VAL A 69 0.606 -7.426 8.777 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -1.820 -7.723 8.473 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.369 -6.005 8.576 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -1.752 -6.731 6.997 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -0.261 -9.370 7.520 1.00 1.51 H new ATOM 0 HG22 VAL A 69 -0.114 -8.446 6.006 1.00 1.51 H new ATOM 0 HG23 VAL A 69 1.343 -8.866 6.937 1.00 1.51 H new ATOM 1040 N TYR A 70 0.462 -3.745 7.075 1.00 0.69 N ATOM 1041 CA TYR A 70 0.307 -2.400 7.645 1.00 0.82 C ATOM 1042 C TYR A 70 -1.090 -1.807 7.432 1.00 0.90 C ATOM 1043 O TYR A 70 -2.103 -2.524 7.319 1.00 0.92 O ATOM 1044 CB TYR A 70 1.342 -1.444 7.040 1.00 0.80 C ATOM 1045 CG TYR A 70 2.736 -1.651 7.593 1.00 0.85 C ATOM 1046 CD1 TYR A 70 3.056 -2.777 8.331 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.729 -0.724 7.368 1.00 1.00 C ATOM 1048 CE1 TYR A 70 4.320 -2.967 8.825 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.992 -0.902 7.849 1.00 1.12 C ATOM 1050 CZ TYR A 70 5.292 -2.025 8.582 1.00 1.11 C ATOM 1051 OH TYR A 70 6.564 -2.201 9.073 1.00 1.28 O ATOM 0 H TYR A 70 0.355 -3.781 6.061 1.00 0.69 H new ATOM 0 HA TYR A 70 0.460 -2.510 8.719 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.363 -1.578 5.958 1.00 0.80 H new ATOM 0 HB3 TYR A 70 1.032 -0.416 7.228 1.00 0.80 H new ATOM 0 HD1 TYR A 70 2.295 -3.520 8.521 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.502 0.164 6.797 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.551 -3.851 9.401 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.755 -0.163 7.655 1.00 1.12 H new ATOM 0 HH TYR A 70 7.125 -1.442 8.808 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.120 -0.472 7.406 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.351 0.263 7.240 1.00 1.17 C ATOM 1063 C GLY A 71 -2.231 1.394 6.227 1.00 1.20 C ATOM 1064 O GLY A 71 -3.071 2.293 6.198 1.00 1.49 O ATOM 0 H GLY A 71 -0.291 0.115 7.500 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.137 -0.421 6.922 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -2.656 0.674 8.202 1.00 1.17 H new ATOM 1068 N ASN A 72 -1.194 1.363 5.387 1.00 1.02 N ATOM 1069 CA ASN A 72 -1.021 2.403 4.371 1.00 1.05 C ATOM 1070 C ASN A 72 -1.751 1.979 3.098 1.00 1.32 C ATOM 1071 O ASN A 72 -1.232 1.223 2.286 1.00 1.83 O ATOM 1072 CB ASN A 72 0.473 2.716 4.078 1.00 0.86 C ATOM 1073 CG ASN A 72 0.633 3.963 3.211 1.00 0.90 C ATOM 1074 OD1 ASN A 72 -0.385 4.294 2.425 1.00 1.55 O flip ATOM 1075 ND2 ASN A 72 1.658 4.631 3.252 1.00 1.31 N flip ATOM 0 H ASN A 72 -0.473 0.642 5.389 1.00 1.02 H new ATOM 0 HA ASN A 72 -1.450 3.328 4.757 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.006 2.857 5.018 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.931 1.864 3.576 1.00 0.86 H new ATOM 0 HD21 ASN A 72 2.424 4.353 3.865 1.00 1.31 H new ATOM 0 HD22 ASN A 72 1.746 5.466 2.673 1.00 1.31 H new ATOM 1082 N VAL A 73 -2.954 2.512 2.932 1.00 1.43 N ATOM 1083 CA VAL A 73 -3.841 2.113 1.842 1.00 1.78 C ATOM 1084 C VAL A 73 -4.320 3.285 1.025 1.00 1.54 C ATOM 1085 O VAL A 73 -3.707 3.691 0.043 1.00 2.08 O ATOM 1086 CB VAL A 73 -5.111 1.441 2.372 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -5.102 -0.046 2.102 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -5.284 1.746 3.849 1.00 3.06 C ATOM 0 H VAL A 73 -3.343 3.229 3.544 1.00 1.43 H new ATOM 0 HA VAL A 73 -3.243 1.435 1.233 1.00 1.78 H new ATOM 0 HB VAL A 73 -5.969 1.850 1.839 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.017 -0.492 2.491 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -5.041 -0.220 1.028 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -4.241 -0.500 2.592 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -6.190 1.264 4.216 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -4.423 1.370 4.401 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -5.364 2.824 3.991 1.00 3.06 H new ATOM 1098 N THR A 74 -5.446 3.811 1.469 1.00 1.27 N ATOM 1099 CA THR A 74 -6.190 4.801 0.734 1.00 1.39 C ATOM 1100 C THR A 74 -6.711 5.925 1.651 1.00 1.32 C ATOM 1101 O THR A 74 -6.210 7.044 1.573 1.00 1.60 O ATOM 1102 CB THR A 74 -7.351 4.131 -0.073 1.00 1.90 C ATOM 1103 OG1 THR A 74 -8.595 4.796 0.138 1.00 2.46 O ATOM 1104 CG2 THR A 74 -7.521 2.658 0.285 1.00 2.49 C ATOM 0 H THR A 74 -5.870 3.556 2.361 1.00 1.27 H new ATOM 0 HA THR A 74 -5.509 5.268 0.022 1.00 1.39 H new ATOM 0 HB THR A 74 -7.069 4.214 -1.123 1.00 1.90 H new ATOM 0 HG1 THR A 74 -9.296 4.351 -0.383 1.00 2.46 H new ATOM 0 HG21 THR A 74 -8.338 2.234 -0.299 1.00 2.49 H new ATOM 0 HG22 THR A 74 -6.599 2.121 0.063 1.00 2.49 H new ATOM 0 HG23 THR A 74 -7.748 2.566 1.347 1.00 2.49 H new ATOM 1112 N PRO A 75 -7.652 5.644 2.588 1.00 1.58 N ATOM 1113 CA PRO A 75 -8.468 6.683 3.227 1.00 1.81 C ATOM 1114 C PRO A 75 -7.731 7.478 4.304 1.00 1.51 C ATOM 1115 O PRO A 75 -8.005 7.325 5.494 1.00 1.78 O ATOM 1116 CB PRO A 75 -9.635 5.899 3.855 1.00 2.39 C ATOM 1117 CG PRO A 75 -9.435 4.467 3.472 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.983 4.324 3.135 1.00 2.23 C ATOM 0 HA PRO A 75 -8.770 7.434 2.497 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -9.642 6.014 4.939 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -10.593 6.269 3.489 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -9.712 3.803 4.291 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -10.061 4.201 2.620 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -7.384 4.087 4.014 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.811 3.529 2.409 1.00 2.23 H new ATOM 1126 N GLY A 76 -6.788 8.316 3.882 1.00 1.33 N ATOM 1127 CA GLY A 76 -6.115 9.212 4.803 1.00 1.40 C ATOM 1128 C GLY A 76 -5.017 8.536 5.593 1.00 1.19 C ATOM 1129 O GLY A 76 -4.079 9.190 6.058 1.00 1.24 O ATOM 0 H GLY A 76 -6.478 8.390 2.913 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -5.691 10.047 4.244 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -6.847 9.630 5.494 1.00 1.40 H new ATOM 1133 N GLN A 77 -5.074 7.209 5.658 1.00 1.05 N ATOM 1134 CA GLN A 77 -4.205 6.454 6.551 1.00 1.07 C ATOM 1135 C GLN A 77 -2.841 6.484 5.936 1.00 0.83 C ATOM 1136 O GLN A 77 -1.814 6.405 6.602 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.665 4.997 6.698 1.00 1.23 C ATOM 1138 CG GLN A 77 -6.172 4.805 6.704 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.595 3.531 7.405 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.671 2.444 6.658 1.00 1.86 O flip ATOM 1141 NE2 GLN A 77 -6.845 3.521 8.609 1.00 1.87 N flip ATOM 0 H GLN A 77 -5.711 6.637 5.104 1.00 1.05 H new ATOM 0 HA GLN A 77 -4.221 6.895 7.548 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.241 4.412 5.882 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -4.257 4.593 7.625 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -6.641 5.658 7.195 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.536 4.788 5.677 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -6.775 4.382 9.152 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.123 2.652 9.065 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.893 6.710 4.645 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.771 6.695 3.785 1.00 0.59 C ATOM 1152 C VAL A 78 -0.631 7.524 4.348 1.00 0.55 C ATOM 1153 O VAL A 78 0.417 6.992 4.658 1.00 0.52 O ATOM 1154 CB VAL A 78 -2.204 7.243 2.417 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -3.101 6.275 1.678 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.910 8.565 2.569 1.00 0.97 C ATOM 0 H VAL A 78 -3.766 6.917 4.160 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.408 5.672 3.686 1.00 0.59 H new ATOM 0 HB VAL A 78 -1.295 7.382 1.831 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -3.383 6.703 0.716 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -2.569 5.337 1.516 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.998 6.087 2.268 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -3.207 8.934 1.587 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.795 8.435 3.191 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -2.239 9.284 3.039 1.00 0.97 H new ATOM 1166 N LYS A 79 -0.886 8.804 4.569 1.00 0.66 N ATOM 1167 CA LYS A 79 0.177 9.767 4.798 1.00 0.76 C ATOM 1168 C LYS A 79 0.986 9.391 6.017 1.00 0.71 C ATOM 1169 O LYS A 79 2.213 9.451 6.023 1.00 0.69 O ATOM 1170 CB LYS A 79 -0.394 11.188 4.914 1.00 1.01 C ATOM 1171 CG LYS A 79 -1.731 11.270 5.643 1.00 1.56 C ATOM 1172 CD LYS A 79 -2.327 12.665 5.579 1.00 1.70 C ATOM 1173 CE LYS A 79 -3.780 12.653 6.026 1.00 1.81 C ATOM 1174 NZ LYS A 79 -4.415 13.989 5.905 1.00 2.13 N ATOM 0 H LYS A 79 -1.825 9.201 4.594 1.00 0.66 H new ATOM 0 HA LYS A 79 0.849 9.751 3.940 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.329 11.816 5.434 1.00 1.01 H new ATOM 0 HB3 LYS A 79 -0.514 11.602 3.913 1.00 1.01 H new ATOM 0 HG2 LYS A 79 -2.428 10.557 5.203 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -1.594 10.981 6.685 1.00 1.56 H new ATOM 0 HD2 LYS A 79 -1.752 13.340 6.213 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -2.258 13.048 4.561 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -4.337 11.932 5.427 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -3.837 12.318 7.062 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -5.404 13.933 6.221 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -3.901 14.673 6.497 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -4.385 14.299 4.913 1.00 2.13 H new ATOM 1188 N LYS A 80 0.285 8.928 7.017 1.00 0.77 N ATOM 1189 CA LYS A 80 0.875 8.654 8.299 1.00 0.85 C ATOM 1190 C LYS A 80 1.526 7.312 8.275 1.00 0.77 C ATOM 1191 O LYS A 80 2.646 7.126 8.751 1.00 0.79 O ATOM 1192 CB LYS A 80 -0.224 8.700 9.345 1.00 1.14 C ATOM 1193 CG LYS A 80 -1.444 9.475 8.874 1.00 1.18 C ATOM 1194 CD LYS A 80 -2.699 8.622 8.829 1.00 1.40 C ATOM 1195 CE LYS A 80 -3.526 8.759 10.101 1.00 2.03 C ATOM 1196 NZ LYS A 80 -2.918 8.067 11.269 1.00 2.41 N ATOM 0 H LYS A 80 -0.714 8.730 6.965 1.00 0.77 H new ATOM 0 HA LYS A 80 1.637 9.395 8.538 1.00 0.85 H new ATOM 0 HB2 LYS A 80 -0.520 7.683 9.601 1.00 1.14 H new ATOM 0 HB3 LYS A 80 0.164 9.158 10.255 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -1.610 10.323 9.539 1.00 1.18 H new ATOM 0 HG3 LYS A 80 -1.250 9.881 7.881 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -3.304 8.912 7.970 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -2.423 7.577 8.687 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -3.648 9.816 10.336 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -4.523 8.354 9.925 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -3.525 8.196 12.103 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -2.825 7.052 11.061 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -1.978 8.469 11.460 1.00 2.41 H new ATOM 1210 N ILE A 81 0.803 6.377 7.726 1.00 0.76 N ATOM 1211 CA ILE A 81 1.311 5.039 7.589 1.00 0.81 C ATOM 1212 C ILE A 81 2.436 5.006 6.554 1.00 0.70 C ATOM 1213 O ILE A 81 3.171 4.036 6.449 1.00 0.84 O ATOM 1214 CB ILE A 81 0.204 4.035 7.238 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.966 4.160 8.221 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.764 2.618 7.292 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.585 3.928 9.664 1.00 1.23 C ATOM 0 H ILE A 81 -0.141 6.516 7.365 1.00 0.76 H new ATOM 0 HA ILE A 81 1.715 4.735 8.555 1.00 0.81 H new ATOM 0 HB ILE A 81 -0.157 4.250 6.232 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.401 5.155 8.127 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.740 3.445 7.941 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.023 1.906 7.043 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.580 2.522 6.576 1.00 1.07 H new ATOM 0 HG23 ILE A 81 1.135 2.412 8.296 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.467 4.034 10.295 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.178 2.923 9.776 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.166 4.659 9.964 1.00 1.23 H new ATOM 1229 N LEU A 82 2.546 6.055 5.750 1.00 0.54 N ATOM 1230 CA LEU A 82 3.667 6.179 4.837 1.00 0.54 C ATOM 1231 C LEU A 82 4.962 6.277 5.609 1.00 0.59 C ATOM 1232 O LEU A 82 5.984 5.750 5.185 1.00 0.65 O ATOM 1233 CB LEU A 82 3.517 7.384 3.917 1.00 0.51 C ATOM 1234 CG LEU A 82 4.726 7.649 3.029 1.00 0.63 C ATOM 1235 CD1 LEU A 82 4.915 6.519 2.025 1.00 0.79 C ATOM 1236 CD2 LEU A 82 4.593 8.985 2.320 1.00 0.76 C ATOM 0 H LEU A 82 1.878 6.825 5.713 1.00 0.54 H new ATOM 0 HA LEU A 82 3.683 5.285 4.214 1.00 0.54 H new ATOM 0 HB2 LEU A 82 2.642 7.237 3.284 1.00 0.51 H new ATOM 0 HB3 LEU A 82 3.326 8.269 4.524 1.00 0.51 H new ATOM 0 HG LEU A 82 5.611 7.691 3.664 1.00 0.63 H new ATOM 0 HD11 LEU A 82 5.784 6.728 1.401 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.069 5.581 2.558 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.028 6.438 1.397 1.00 0.79 H new ATOM 0 HD21 LEU A 82 5.468 9.152 1.692 1.00 0.76 H new ATOM 0 HD22 LEU A 82 3.697 8.980 1.700 1.00 0.76 H new ATOM 0 HD23 LEU A 82 4.519 9.783 3.059 1.00 0.76 H new ATOM 1248 N ALA A 83 4.931 6.979 6.740 1.00 0.62 N ATOM 1249 CA ALA A 83 6.087 6.994 7.620 1.00 0.73 C ATOM 1250 C ALA A 83 6.425 5.563 8.020 1.00 0.74 C ATOM 1251 O ALA A 83 7.577 5.229 8.299 1.00 0.88 O ATOM 1252 CB ALA A 83 5.825 7.855 8.845 1.00 0.84 C ATOM 0 H ALA A 83 4.136 7.532 7.060 1.00 0.62 H new ATOM 0 HA ALA A 83 6.936 7.430 7.093 1.00 0.73 H new ATOM 0 HB1 ALA A 83 6.705 7.850 9.488 1.00 0.84 H new ATOM 0 HB2 ALA A 83 5.610 8.877 8.532 1.00 0.84 H new ATOM 0 HB3 ALA A 83 4.972 7.456 9.394 1.00 0.84 H new ATOM 1258 N GLU A 84 5.388 4.736 8.064 1.00 0.64 N ATOM 1259 CA GLU A 84 5.532 3.314 8.306 1.00 0.72 C ATOM 1260 C GLU A 84 6.100 2.562 7.098 1.00 0.72 C ATOM 1261 O GLU A 84 6.849 1.599 7.278 1.00 0.89 O ATOM 1262 CB GLU A 84 4.198 2.716 8.736 1.00 0.82 C ATOM 1263 CG GLU A 84 4.084 2.521 10.237 1.00 1.27 C ATOM 1264 CD GLU A 84 2.744 1.967 10.664 1.00 1.49 C ATOM 1265 OE1 GLU A 84 2.405 0.838 10.248 1.00 2.09 O ATOM 1266 OE2 GLU A 84 2.009 2.674 11.383 1.00 1.93 O ATOM 0 H GLU A 84 4.423 5.038 7.932 1.00 0.64 H new ATOM 0 HA GLU A 84 6.256 3.197 9.113 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.391 3.366 8.399 1.00 0.82 H new ATOM 0 HB3 GLU A 84 4.062 1.755 8.240 1.00 0.82 H new ATOM 0 HG2 GLU A 84 4.872 1.846 10.570 1.00 1.27 H new ATOM 0 HG3 GLU A 84 4.251 3.476 10.735 1.00 1.27 H new ATOM 1273 N TYR A 85 5.760 2.986 5.875 1.00 0.66 N ATOM 1274 CA TYR A 85 6.180 2.278 4.699 1.00 0.80 C ATOM 1275 C TYR A 85 7.619 2.606 4.317 1.00 1.09 C ATOM 1276 O TYR A 85 7.846 3.630 3.648 1.00 1.77 O ATOM 1277 CB TYR A 85 5.225 2.584 3.571 1.00 0.75 C ATOM 1278 CG TYR A 85 4.069 1.679 3.619 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.886 0.880 4.681 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.237 1.557 2.577 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.894 -0.029 4.724 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.213 0.651 2.609 1.00 0.76 C ATOM 1283 CZ TYR A 85 2.044 -0.147 3.687 1.00 0.80 C ATOM 1284 OH TYR A 85 1.020 -1.065 3.726 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.526 1.839 4.709 1.00 1.53 O ATOM 0 H TYR A 85 5.196 3.816 5.693 1.00 0.66 H new ATOM 0 HA TYR A 85 6.158 1.209 4.909 1.00 0.80 H new ATOM 0 HB2 TYR A 85 4.888 3.618 3.642 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.737 2.480 2.614 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.553 0.969 5.525 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.376 2.179 1.705 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.780 -0.664 5.590 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.537 0.573 1.770 1.00 0.76 H new ATOM 0 HH TYR A 85 0.523 -1.037 2.882 1.00 0.96 H new