USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 475 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 51 ASN : amide:sc= 2.14 K(o=2.4,f=-4.7!) USER MOD Set 1.2: A 54 SER OG : rot 78:sc= 0.218 USER MOD Set 2.1: A 49 THR OG1 : rot -66:sc= 0.346 USER MOD Set 2.2: A 74 THR OG1 : rot 83:sc= 1.88 USER MOD Set 3.1: A 18 SER OG : rot -170:sc= 1.09 USER MOD Set 3.2: A 46 SER OG : rot -172:sc= 1.99 USER MOD Set 3.3: A 47 HIS : no HE2:sc= 1.69 K(o=4.8,f=-5.5!) USER MOD Set 4.1: A 22 THR OG1 : rot 94:sc= 0.224 USER MOD Set 4.2: A 60 LYS NZ :NH3+ -167:sc= 1.38 (180deg=0.573) USER MOD Set 5.1: A 15 ASN : amide:sc= -0.841 K(o=-0.84,f=-1.9!) USER MOD Set 5.2: A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -0.0188 (180deg=-0.203) USER MOD Single : A 21 GLN : amide:sc= 0.687 K(o=0.69,f=-3.8!) USER MOD Single : A 27 LYS NZ :NH3+ -127:sc= 1.22 (180deg=0.0442) USER MOD Single : A 30 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 31 SER OG : rot 180:sc= 0.424 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.013) USER MOD Single : A 43 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0242) USER MOD Single : A 48 TYR OH : rot -130:sc= -0.172 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -174:sc= 1.06 (180deg=0.782) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 GLN : amide:sc= -0.274 K(o=-0.27,f=-0.82) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl 150:sc= 0 (180deg=-1.21) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 15 11.779 -1.856 3.258 1.00 0.68 N ATOM 67 CA ASN A 15 12.128 -1.559 1.871 1.00 0.59 C ATOM 68 C ASN A 15 11.543 -2.621 0.948 1.00 0.47 C ATOM 69 O ASN A 15 12.194 -3.105 0.022 1.00 0.46 O ATOM 70 CB ASN A 15 13.652 -1.452 1.697 1.00 0.71 C ATOM 71 CG ASN A 15 14.407 -2.685 2.170 1.00 1.48 C ATOM 72 OD1 ASN A 15 14.633 -3.625 1.409 1.00 2.06 O ATOM 73 ND2 ASN A 15 14.828 -2.679 3.427 1.00 2.23 N ATOM 0 HA ASN A 15 11.700 -0.593 1.603 1.00 0.59 H new ATOM 0 HB2 ASN A 15 13.878 -1.279 0.645 1.00 0.71 H new ATOM 0 HB3 ASN A 15 14.012 -0.583 2.247 1.00 0.71 H new ATOM 0 HD21 ASN A 15 15.358 -3.471 3.791 1.00 2.23 H new ATOM 0 HD22 ASN A 15 14.622 -1.882 4.030 1.00 2.23 H new ATOM 80 N ILE A 16 10.291 -2.970 1.212 1.00 0.46 N ATOM 81 CA ILE A 16 9.614 -4.032 0.487 1.00 0.46 C ATOM 82 C ILE A 16 8.305 -3.519 -0.100 1.00 0.47 C ATOM 83 O ILE A 16 7.356 -3.211 0.628 1.00 0.57 O ATOM 84 CB ILE A 16 9.334 -5.281 1.376 1.00 0.56 C ATOM 85 CG1 ILE A 16 10.608 -6.109 1.602 1.00 0.72 C ATOM 86 CG2 ILE A 16 8.254 -6.165 0.759 1.00 0.58 C ATOM 87 CD1 ILE A 16 11.618 -5.471 2.528 1.00 0.77 C ATOM 0 H ILE A 16 9.720 -2.526 1.931 1.00 0.46 H new ATOM 0 HA ILE A 16 10.285 -4.343 -0.314 1.00 0.46 H new ATOM 0 HB ILE A 16 8.983 -4.912 2.340 1.00 0.56 H new ATOM 0 HG12 ILE A 16 10.327 -7.081 2.007 1.00 0.72 H new ATOM 0 HG13 ILE A 16 11.083 -6.291 0.638 1.00 0.72 H new ATOM 0 HG21 ILE A 16 8.080 -7.028 1.401 1.00 0.58 H new ATOM 0 HG22 ILE A 16 7.330 -5.595 0.659 1.00 0.58 H new ATOM 0 HG23 ILE A 16 8.579 -6.504 -0.225 1.00 0.58 H new ATOM 0 HD11 ILE A 16 12.484 -6.126 2.629 1.00 0.77 H new ATOM 0 HD12 ILE A 16 11.934 -4.512 2.117 1.00 0.77 H new ATOM 0 HD13 ILE A 16 11.166 -5.315 3.507 1.00 0.77 H new ATOM 99 N GLY A 17 8.272 -3.420 -1.416 1.00 0.41 N ATOM 100 CA GLY A 17 7.072 -3.015 -2.104 1.00 0.44 C ATOM 101 C GLY A 17 6.256 -4.212 -2.524 1.00 0.37 C ATOM 102 O GLY A 17 6.738 -5.343 -2.468 1.00 0.35 O ATOM 0 H GLY A 17 9.066 -3.616 -2.026 1.00 0.41 H new ATOM 0 HA2 GLY A 17 6.476 -2.374 -1.455 1.00 0.44 H new ATOM 0 HA3 GLY A 17 7.334 -2.424 -2.981 1.00 0.44 H new ATOM 106 N SER A 18 5.029 -3.984 -2.939 1.00 0.39 N ATOM 107 CA SER A 18 4.202 -5.063 -3.429 1.00 0.32 C ATOM 108 C SER A 18 3.758 -4.773 -4.851 1.00 0.37 C ATOM 109 O SER A 18 3.446 -3.635 -5.189 1.00 0.45 O ATOM 110 CB SER A 18 2.991 -5.281 -2.515 1.00 0.32 C ATOM 111 OG SER A 18 2.285 -6.460 -2.875 1.00 1.00 O ATOM 0 H SER A 18 4.584 -3.066 -2.947 1.00 0.39 H new ATOM 0 HA SER A 18 4.791 -5.980 -3.427 1.00 0.32 H new ATOM 0 HB2 SER A 18 3.322 -5.353 -1.479 1.00 0.32 H new ATOM 0 HB3 SER A 18 2.325 -4.421 -2.578 1.00 0.32 H new ATOM 0 HG SER A 18 1.434 -6.492 -2.390 1.00 1.00 H new ATOM 117 N LYS A 19 3.761 -5.797 -5.693 1.00 0.39 N ATOM 118 CA LYS A 19 3.374 -5.624 -7.082 1.00 0.49 C ATOM 119 C LYS A 19 1.983 -6.181 -7.324 1.00 0.38 C ATOM 120 O LYS A 19 1.590 -6.450 -8.460 1.00 0.41 O ATOM 121 CB LYS A 19 4.375 -6.279 -8.004 1.00 0.69 C ATOM 122 CG LYS A 19 4.851 -5.326 -9.080 1.00 0.96 C ATOM 123 CD LYS A 19 6.176 -5.757 -9.653 1.00 1.10 C ATOM 124 CE LYS A 19 6.037 -6.960 -10.569 1.00 1.75 C ATOM 125 NZ LYS A 19 5.305 -6.626 -11.820 1.00 2.49 N ATOM 0 H LYS A 19 4.025 -6.749 -5.439 1.00 0.39 H new ATOM 0 HA LYS A 19 3.359 -4.556 -7.299 1.00 0.49 H new ATOM 0 HB2 LYS A 19 5.229 -6.629 -7.424 1.00 0.69 H new ATOM 0 HB3 LYS A 19 3.923 -7.156 -8.468 1.00 0.69 H new ATOM 0 HG2 LYS A 19 4.109 -5.275 -9.876 1.00 0.96 H new ATOM 0 HG3 LYS A 19 4.942 -4.323 -8.664 1.00 0.96 H new ATOM 0 HD2 LYS A 19 6.618 -4.929 -10.207 1.00 1.10 H new ATOM 0 HD3 LYS A 19 6.861 -5.998 -8.840 1.00 1.10 H new ATOM 0 HE2 LYS A 19 7.027 -7.342 -10.819 1.00 1.75 H new ATOM 0 HE3 LYS A 19 5.512 -7.757 -10.043 1.00 1.75 H new ATOM 0 HZ1 LYS A 19 5.448 -7.383 -12.519 1.00 2.49 H new ATOM 0 HZ2 LYS A 19 4.290 -6.533 -11.614 1.00 2.49 H new ATOM 0 HZ3 LYS A 19 5.664 -5.728 -12.203 1.00 2.49 H new ATOM 139 N ALA A 20 1.254 -6.371 -6.238 1.00 0.31 N ATOM 140 CA ALA A 20 -0.135 -6.787 -6.310 1.00 0.26 C ATOM 141 C ALA A 20 -0.965 -5.707 -6.984 1.00 0.21 C ATOM 142 O ALA A 20 -0.634 -4.523 -6.911 1.00 0.27 O ATOM 143 CB ALA A 20 -0.669 -7.079 -4.918 1.00 0.23 C ATOM 0 H ALA A 20 1.605 -6.242 -5.289 1.00 0.31 H new ATOM 0 HA ALA A 20 -0.202 -7.700 -6.902 1.00 0.26 H new ATOM 0 HB1 ALA A 20 -1.712 -7.390 -4.986 1.00 0.23 H new ATOM 0 HB2 ALA A 20 -0.082 -7.876 -4.463 1.00 0.23 H new ATOM 0 HB3 ALA A 20 -0.598 -6.181 -4.305 1.00 0.23 H new ATOM 149 N GLN A 21 -2.020 -6.125 -7.660 1.00 0.24 N ATOM 150 CA GLN A 21 -2.887 -5.221 -8.374 1.00 0.25 C ATOM 151 C GLN A 21 -3.527 -4.207 -7.430 1.00 0.21 C ATOM 152 O GLN A 21 -4.289 -4.573 -6.529 1.00 0.23 O ATOM 153 CB GLN A 21 -3.965 -6.027 -9.081 1.00 0.33 C ATOM 154 CG GLN A 21 -4.528 -5.329 -10.292 1.00 1.08 C ATOM 155 CD GLN A 21 -5.669 -6.094 -10.926 1.00 1.45 C ATOM 156 OE1 GLN A 21 -6.828 -5.921 -10.549 1.00 1.96 O ATOM 157 NE2 GLN A 21 -5.360 -6.931 -11.902 1.00 1.95 N ATOM 0 H GLN A 21 -2.296 -7.105 -7.726 1.00 0.24 H new ATOM 0 HA GLN A 21 -2.295 -4.668 -9.103 1.00 0.25 H new ATOM 0 HB2 GLN A 21 -3.551 -6.989 -9.383 1.00 0.33 H new ATOM 0 HB3 GLN A 21 -4.774 -6.234 -8.380 1.00 0.33 H new ATOM 0 HG2 GLN A 21 -4.876 -4.336 -10.006 1.00 1.08 H new ATOM 0 HG3 GLN A 21 -3.736 -5.190 -11.028 1.00 1.08 H new ATOM 0 HE21 GLN A 21 -4.387 -7.047 -12.186 1.00 1.95 H new ATOM 0 HE22 GLN A 21 -6.095 -7.461 -12.371 1.00 1.95 H new ATOM 166 N THR A 22 -3.193 -2.940 -7.630 1.00 0.22 N ATOM 167 CA THR A 22 -3.806 -1.856 -6.886 1.00 0.22 C ATOM 168 C THR A 22 -5.289 -1.803 -7.236 1.00 0.24 C ATOM 169 O THR A 22 -5.662 -1.942 -8.401 1.00 0.29 O ATOM 170 CB THR A 22 -3.128 -0.518 -7.240 1.00 0.26 C ATOM 171 OG1 THR A 22 -1.776 -0.768 -7.656 1.00 0.57 O ATOM 172 CG2 THR A 22 -3.099 0.432 -6.049 1.00 0.28 C ATOM 0 H THR A 22 -2.494 -2.639 -8.309 1.00 0.22 H new ATOM 0 HA THR A 22 -3.685 -2.027 -5.816 1.00 0.22 H new ATOM 0 HB THR A 22 -3.705 -0.054 -8.040 1.00 0.26 H new ATOM 0 HG1 THR A 22 -1.744 -0.850 -8.632 1.00 0.57 H new ATOM 0 HG21 THR A 22 -2.613 1.364 -6.339 1.00 0.28 H new ATOM 0 HG22 THR A 22 -4.119 0.640 -5.724 1.00 0.28 H new ATOM 0 HG23 THR A 22 -2.544 -0.027 -5.231 1.00 0.28 H new ATOM 180 N ILE A 23 -6.128 -1.613 -6.227 1.00 0.23 N ATOM 181 CA ILE A 23 -7.575 -1.746 -6.390 1.00 0.28 C ATOM 182 C ILE A 23 -8.150 -0.645 -7.273 1.00 0.36 C ATOM 183 O ILE A 23 -9.295 -0.729 -7.717 1.00 0.43 O ATOM 184 CB ILE A 23 -8.287 -1.725 -5.027 1.00 0.28 C ATOM 185 CG1 ILE A 23 -7.411 -2.412 -3.997 1.00 0.22 C ATOM 186 CG2 ILE A 23 -9.642 -2.413 -5.108 1.00 0.34 C ATOM 187 CD1 ILE A 23 -8.123 -2.728 -2.713 1.00 0.26 C ATOM 0 H ILE A 23 -5.833 -1.365 -5.282 1.00 0.23 H new ATOM 0 HA ILE A 23 -7.748 -2.706 -6.876 1.00 0.28 H new ATOM 0 HB ILE A 23 -8.456 -0.689 -4.733 1.00 0.28 H new ATOM 0 HG12 ILE A 23 -7.021 -3.337 -4.423 1.00 0.22 H new ATOM 0 HG13 ILE A 23 -6.554 -1.775 -3.779 1.00 0.22 H new ATOM 0 HG21 ILE A 23 -10.124 -2.384 -4.131 1.00 0.34 H new ATOM 0 HG22 ILE A 23 -10.268 -1.899 -5.837 1.00 0.34 H new ATOM 0 HG23 ILE A 23 -9.506 -3.450 -5.415 1.00 0.34 H new ATOM 0 HD11 ILE A 23 -7.433 -3.218 -2.026 1.00 0.26 H new ATOM 0 HD12 ILE A 23 -8.489 -1.805 -2.263 1.00 0.26 H new ATOM 0 HD13 ILE A 23 -8.964 -3.391 -2.917 1.00 0.26 H new ATOM 199 N GLY A 24 -7.352 0.375 -7.544 1.00 0.38 N ATOM 200 CA GLY A 24 -7.836 1.472 -8.352 1.00 0.45 C ATOM 201 C GLY A 24 -6.797 2.545 -8.567 1.00 0.31 C ATOM 202 O GLY A 24 -5.599 2.256 -8.649 1.00 0.34 O ATOM 0 H GLY A 24 -6.388 0.463 -7.223 1.00 0.38 H new ATOM 0 HA2 GLY A 24 -8.161 1.089 -9.319 1.00 0.45 H new ATOM 0 HA3 GLY A 24 -8.711 1.911 -7.873 1.00 0.45 H new ATOM 206 N GLU A 25 -7.261 3.785 -8.653 1.00 0.26 N ATOM 207 CA GLU A 25 -6.403 4.919 -8.895 1.00 0.29 C ATOM 208 C GLU A 25 -5.429 5.125 -7.742 1.00 0.25 C ATOM 209 O GLU A 25 -5.831 5.196 -6.578 1.00 0.32 O ATOM 210 CB GLU A 25 -7.258 6.167 -9.086 1.00 0.46 C ATOM 211 CG GLU A 25 -6.458 7.365 -9.532 1.00 1.30 C ATOM 212 CD GLU A 25 -7.292 8.622 -9.663 1.00 1.45 C ATOM 213 OE1 GLU A 25 -7.979 8.781 -10.693 1.00 1.33 O ATOM 214 OE2 GLU A 25 -7.257 9.463 -8.741 1.00 2.04 O ATOM 0 H GLU A 25 -8.248 4.025 -8.555 1.00 0.26 H new ATOM 0 HA GLU A 25 -5.821 4.730 -9.797 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -8.034 5.960 -9.823 1.00 0.46 H new ATOM 0 HB3 GLU A 25 -7.763 6.402 -8.149 1.00 0.46 H new ATOM 0 HG2 GLU A 25 -5.653 7.543 -8.819 1.00 1.30 H new ATOM 0 HG3 GLU A 25 -5.990 7.145 -10.492 1.00 1.30 H new ATOM 221 N VAL A 26 -4.150 5.215 -8.073 1.00 0.23 N ATOM 222 CA VAL A 26 -3.125 5.466 -7.078 1.00 0.20 C ATOM 223 C VAL A 26 -3.102 6.942 -6.726 1.00 0.22 C ATOM 224 O VAL A 26 -2.632 7.769 -7.506 1.00 0.24 O ATOM 225 CB VAL A 26 -1.730 5.041 -7.571 1.00 0.21 C ATOM 226 CG1 VAL A 26 -0.697 5.204 -6.463 1.00 0.19 C ATOM 227 CG2 VAL A 26 -1.766 3.610 -8.073 1.00 0.26 C ATOM 0 H VAL A 26 -3.799 5.117 -9.026 1.00 0.23 H new ATOM 0 HA VAL A 26 -3.369 4.871 -6.198 1.00 0.20 H new ATOM 0 HB VAL A 26 -1.439 5.688 -8.399 1.00 0.21 H new ATOM 0 HG11 VAL A 26 0.282 4.898 -6.831 1.00 0.19 H new ATOM 0 HG12 VAL A 26 -0.658 6.248 -6.152 1.00 0.19 H new ATOM 0 HG13 VAL A 26 -0.975 4.582 -5.612 1.00 0.19 H new ATOM 0 HG21 VAL A 26 -0.774 3.321 -8.419 1.00 0.26 H new ATOM 0 HG22 VAL A 26 -2.075 2.948 -7.264 1.00 0.26 H new ATOM 0 HG23 VAL A 26 -2.475 3.531 -8.897 1.00 0.26 H new ATOM 237 N LYS A 27 -3.633 7.264 -5.563 1.00 0.28 N ATOM 238 CA LYS A 27 -3.673 8.637 -5.104 1.00 0.33 C ATOM 239 C LYS A 27 -2.681 8.815 -3.969 1.00 0.26 C ATOM 240 O LYS A 27 -2.549 7.940 -3.109 1.00 0.31 O ATOM 241 CB LYS A 27 -5.083 9.003 -4.635 1.00 0.48 C ATOM 242 CG LYS A 27 -6.171 8.692 -5.652 1.00 1.03 C ATOM 243 CD LYS A 27 -7.537 9.137 -5.156 1.00 1.43 C ATOM 244 CE LYS A 27 -7.715 10.644 -5.273 1.00 2.04 C ATOM 245 NZ LYS A 27 -7.911 11.073 -6.683 1.00 2.50 N ATOM 0 H LYS A 27 -4.044 6.590 -4.917 1.00 0.28 H new ATOM 0 HA LYS A 27 -3.405 9.298 -5.928 1.00 0.33 H new ATOM 0 HB2 LYS A 27 -5.299 8.466 -3.711 1.00 0.48 H new ATOM 0 HB3 LYS A 27 -5.112 10.067 -4.400 1.00 0.48 H new ATOM 0 HG2 LYS A 27 -5.944 9.191 -6.594 1.00 1.03 H new ATOM 0 HG3 LYS A 27 -6.187 7.621 -5.854 1.00 1.03 H new ATOM 0 HD2 LYS A 27 -8.315 8.633 -5.730 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -7.663 8.835 -4.116 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -8.573 10.955 -4.677 1.00 2.04 H new ATOM 0 HE3 LYS A 27 -6.840 11.146 -4.859 1.00 2.04 H new ATOM 0 HZ1 LYS A 27 -7.226 11.819 -6.917 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 -7.768 10.260 -7.316 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 -8.877 11.440 -6.803 1.00 2.50 H new ATOM 259 N ARG A 28 -1.978 9.934 -3.973 1.00 0.26 N ATOM 260 CA ARG A 28 -0.970 10.196 -2.958 1.00 0.23 C ATOM 261 C ARG A 28 -1.613 10.415 -1.594 1.00 0.21 C ATOM 262 O ARG A 28 -2.689 11.009 -1.483 1.00 0.29 O ATOM 263 CB ARG A 28 -0.100 11.395 -3.349 1.00 0.31 C ATOM 264 CG ARG A 28 -0.880 12.673 -3.612 1.00 1.25 C ATOM 265 CD ARG A 28 0.027 13.764 -4.151 1.00 1.23 C ATOM 266 NE ARG A 28 -0.724 14.924 -4.627 1.00 1.92 N ATOM 267 CZ ARG A 28 -0.268 15.772 -5.548 1.00 2.19 C ATOM 268 NH1 ARG A 28 0.929 15.581 -6.095 1.00 1.66 N ATOM 269 NH2 ARG A 28 -1.009 16.804 -5.931 1.00 3.25 N ATOM 0 H ARG A 28 -2.085 10.675 -4.666 1.00 0.26 H new ATOM 0 HA ARG A 28 -0.327 9.319 -2.890 1.00 0.23 H new ATOM 0 HB2 ARG A 28 0.622 11.581 -2.553 1.00 0.31 H new ATOM 0 HB3 ARG A 28 0.469 11.140 -4.243 1.00 0.31 H new ATOM 0 HG2 ARG A 28 -1.680 12.475 -4.326 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -1.353 13.011 -2.690 1.00 1.25 H new ATOM 0 HD2 ARG A 28 0.719 14.078 -3.369 1.00 1.23 H new ATOM 0 HD3 ARG A 28 0.628 13.363 -4.967 1.00 1.23 H new ATOM 0 HE ARG A 28 -1.649 15.094 -4.232 1.00 1.92 H new ATOM 0 HH11 ARG A 28 1.499 14.785 -5.810 1.00 1.66 H new ATOM 0 HH12 ARG A 28 1.277 16.231 -6.800 1.00 1.66 H new ATOM 0 HH21 ARG A 28 -1.931 16.950 -5.520 1.00 3.25 H new ATOM 0 HH22 ARG A 28 -0.657 17.451 -6.636 1.00 3.25 H new ATOM 283 N ALA A 29 -0.951 9.919 -0.565 1.00 0.17 N ATOM 284 CA ALA A 29 -1.442 10.022 0.794 1.00 0.19 C ATOM 285 C ALA A 29 -0.487 10.866 1.624 1.00 0.24 C ATOM 286 O ALA A 29 0.689 10.999 1.287 1.00 0.33 O ATOM 287 CB ALA A 29 -1.606 8.633 1.395 1.00 0.16 C ATOM 0 H ALA A 29 -0.058 9.434 -0.649 1.00 0.17 H new ATOM 0 HA ALA A 29 -2.417 10.509 0.791 1.00 0.19 H new ATOM 0 HB1 ALA A 29 -1.975 8.720 2.417 1.00 0.16 H new ATOM 0 HB2 ALA A 29 -2.317 8.061 0.799 1.00 0.16 H new ATOM 0 HB3 ALA A 29 -0.643 8.123 1.400 1.00 0.16 H new ATOM 293 N SER A 30 -1.000 11.442 2.700 1.00 0.30 N ATOM 294 CA SER A 30 -0.227 12.359 3.523 1.00 0.37 C ATOM 295 C SER A 30 0.685 11.613 4.498 1.00 0.29 C ATOM 296 O SER A 30 1.541 12.219 5.146 1.00 0.42 O ATOM 297 CB SER A 30 -1.184 13.277 4.280 1.00 0.53 C ATOM 298 OG SER A 30 -2.192 12.521 4.931 1.00 1.37 O ATOM 0 H SER A 30 -1.955 11.289 3.025 1.00 0.30 H new ATOM 0 HA SER A 30 0.417 12.951 2.873 1.00 0.37 H new ATOM 0 HB2 SER A 30 -0.630 13.863 5.014 1.00 0.53 H new ATOM 0 HB3 SER A 30 -1.642 13.984 3.588 1.00 0.53 H new ATOM 0 HG SER A 30 -2.795 13.126 5.412 1.00 1.37 H new ATOM 304 N SER A 31 0.496 10.303 4.597 1.00 0.19 N ATOM 305 CA SER A 31 1.298 9.474 5.483 1.00 0.19 C ATOM 306 C SER A 31 1.039 8.001 5.192 1.00 0.18 C ATOM 307 O SER A 31 0.123 7.670 4.430 1.00 0.21 O ATOM 308 CB SER A 31 0.959 9.784 6.942 1.00 0.25 C ATOM 309 OG SER A 31 -0.405 9.505 7.214 1.00 0.78 O ATOM 0 H SER A 31 -0.211 9.791 4.070 1.00 0.19 H new ATOM 0 HA SER A 31 2.352 9.691 5.311 1.00 0.19 H new ATOM 0 HB2 SER A 31 1.594 9.192 7.601 1.00 0.25 H new ATOM 0 HB3 SER A 31 1.169 10.832 7.154 1.00 0.25 H new ATOM 0 HG SER A 31 -0.600 9.709 8.153 1.00 0.78 H new ATOM 315 N LEU A 32 1.824 7.115 5.792 1.00 0.17 N ATOM 316 CA LEU A 32 1.570 5.690 5.655 1.00 0.18 C ATOM 317 C LEU A 32 0.289 5.342 6.405 1.00 0.18 C ATOM 318 O LEU A 32 -0.484 4.475 5.988 1.00 0.21 O ATOM 319 CB LEU A 32 2.742 4.852 6.183 1.00 0.20 C ATOM 320 CG LEU A 32 2.518 3.344 6.126 1.00 0.26 C ATOM 321 CD1 LEU A 32 3.620 2.701 5.321 1.00 0.81 C ATOM 322 CD2 LEU A 32 2.455 2.733 7.520 1.00 0.87 C ATOM 0 H LEU A 32 2.630 7.355 6.370 1.00 0.17 H new ATOM 0 HA LEU A 32 1.458 5.456 4.596 1.00 0.18 H new ATOM 0 HB2 LEU A 32 3.635 5.096 5.607 1.00 0.20 H new ATOM 0 HB3 LEU A 32 2.941 5.138 7.216 1.00 0.20 H new ATOM 0 HG LEU A 32 1.558 3.159 5.645 1.00 0.26 H new ATOM 0 HD11 LEU A 32 3.460 1.624 5.280 1.00 0.81 H new ATOM 0 HD12 LEU A 32 3.616 3.107 4.309 1.00 0.81 H new ATOM 0 HD13 LEU A 32 4.582 2.907 5.791 1.00 0.81 H new ATOM 0 HD21 LEU A 32 2.294 1.658 7.439 1.00 0.87 H new ATOM 0 HD22 LEU A 32 3.393 2.922 8.043 1.00 0.87 H new ATOM 0 HD23 LEU A 32 1.633 3.182 8.077 1.00 0.87 H new ATOM 334 N SER A 33 0.067 6.053 7.505 1.00 0.21 N ATOM 335 CA SER A 33 -1.127 5.888 8.317 1.00 0.24 C ATOM 336 C SER A 33 -2.373 6.315 7.549 1.00 0.20 C ATOM 337 O SER A 33 -3.452 5.746 7.727 1.00 0.20 O ATOM 338 CB SER A 33 -0.989 6.707 9.597 1.00 0.31 C ATOM 339 OG SER A 33 0.223 6.390 10.257 1.00 0.99 O ATOM 0 H SER A 33 0.712 6.760 7.857 1.00 0.21 H new ATOM 0 HA SER A 33 -1.234 4.833 8.570 1.00 0.24 H new ATOM 0 HB2 SER A 33 -1.014 7.771 9.360 1.00 0.31 H new ATOM 0 HB3 SER A 33 -1.833 6.507 10.257 1.00 0.31 H new ATOM 0 HG SER A 33 0.299 6.924 11.075 1.00 0.99 H new ATOM 345 N GLU A 34 -2.225 7.321 6.697 1.00 0.20 N ATOM 346 CA GLU A 34 -3.321 7.760 5.853 1.00 0.20 C ATOM 347 C GLU A 34 -3.647 6.688 4.821 1.00 0.18 C ATOM 348 O GLU A 34 -4.812 6.411 4.543 1.00 0.20 O ATOM 349 CB GLU A 34 -2.974 9.064 5.151 1.00 0.26 C ATOM 350 CG GLU A 34 -4.184 9.731 4.535 1.00 0.36 C ATOM 351 CD GLU A 34 -5.145 10.249 5.586 1.00 1.03 C ATOM 352 OE1 GLU A 34 -4.838 11.275 6.222 1.00 1.69 O ATOM 353 OE2 GLU A 34 -6.204 9.620 5.793 1.00 1.20 O ATOM 0 H GLU A 34 -1.358 7.845 6.574 1.00 0.20 H new ATOM 0 HA GLU A 34 -4.193 7.929 6.485 1.00 0.20 H new ATOM 0 HB2 GLU A 34 -2.512 9.745 5.865 1.00 0.26 H new ATOM 0 HB3 GLU A 34 -2.236 8.869 4.373 1.00 0.26 H new ATOM 0 HG2 GLU A 34 -3.859 10.557 3.902 1.00 0.36 H new ATOM 0 HG3 GLU A 34 -4.701 9.020 3.891 1.00 0.36 H new ATOM 360 N CYS A 35 -2.607 6.080 4.263 1.00 0.17 N ATOM 361 CA CYS A 35 -2.776 4.982 3.317 1.00 0.16 C ATOM 362 C CYS A 35 -3.374 3.771 4.033 1.00 0.16 C ATOM 363 O CYS A 35 -4.085 2.967 3.432 1.00 0.20 O ATOM 364 CB CYS A 35 -1.429 4.624 2.677 1.00 0.19 C ATOM 365 SG CYS A 35 -1.557 3.465 1.282 1.00 0.20 S ATOM 0 H CYS A 35 -1.636 6.329 4.449 1.00 0.17 H new ATOM 0 HA CYS A 35 -3.458 5.291 2.525 1.00 0.16 H new ATOM 0 HB2 CYS A 35 -0.948 5.539 2.332 1.00 0.19 H new ATOM 0 HB3 CYS A 35 -0.781 4.190 3.438 1.00 0.19 H new ATOM 370 N ARG A 36 -3.095 3.658 5.330 1.00 0.18 N ATOM 371 CA ARG A 36 -3.720 2.636 6.163 1.00 0.22 C ATOM 372 C ARG A 36 -5.227 2.854 6.205 1.00 0.25 C ATOM 373 O ARG A 36 -6.003 1.959 5.878 1.00 0.28 O ATOM 374 CB ARG A 36 -3.156 2.677 7.585 1.00 0.26 C ATOM 375 CG ARG A 36 -3.804 1.671 8.518 1.00 0.35 C ATOM 376 CD ARG A 36 -3.606 2.048 9.976 1.00 0.46 C ATOM 377 NE ARG A 36 -2.204 1.998 10.395 1.00 1.31 N ATOM 378 CZ ARG A 36 -1.732 1.123 11.279 1.00 1.67 C ATOM 379 NH1 ARG A 36 -2.520 0.176 11.760 1.00 1.32 N ATOM 380 NH2 ARG A 36 -0.467 1.184 11.673 1.00 2.77 N ATOM 0 H ARG A 36 -2.440 4.262 5.826 1.00 0.18 H new ATOM 0 HA ARG A 36 -3.504 1.659 5.730 1.00 0.22 H new ATOM 0 HB2 ARG A 36 -2.083 2.489 7.548 1.00 0.26 H new ATOM 0 HB3 ARG A 36 -3.290 3.679 7.993 1.00 0.26 H new ATOM 0 HG2 ARG A 36 -4.870 1.607 8.300 1.00 0.35 H new ATOM 0 HG3 ARG A 36 -3.382 0.682 8.337 1.00 0.35 H new ATOM 0 HD2 ARG A 36 -3.993 3.053 10.141 1.00 0.46 H new ATOM 0 HD3 ARG A 36 -4.191 1.374 10.602 1.00 0.46 H new ATOM 0 HE ARG A 36 -1.554 2.670 9.987 1.00 1.31 H new ATOM 0 HH11 ARG A 36 -3.491 0.116 11.453 1.00 1.32 H new ATOM 0 HH12 ARG A 36 -2.157 -0.494 12.438 1.00 1.32 H new ATOM 0 HH21 ARG A 36 0.150 1.905 11.298 1.00 2.77 H new ATOM 0 HH22 ARG A 36 -0.111 0.510 12.351 1.00 2.77 H new ATOM 394 N ALA A 37 -5.624 4.065 6.595 1.00 0.29 N ATOM 395 CA ALA A 37 -7.033 4.449 6.652 1.00 0.37 C ATOM 396 C ALA A 37 -7.680 4.339 5.279 1.00 0.37 C ATOM 397 O ALA A 37 -8.873 4.070 5.150 1.00 0.42 O ATOM 398 CB ALA A 37 -7.160 5.873 7.173 1.00 0.41 C ATOM 0 H ALA A 37 -4.981 4.804 6.879 1.00 0.29 H new ATOM 0 HA ALA A 37 -7.549 3.769 7.330 1.00 0.37 H new ATOM 0 HB1 ALA A 37 -8.213 6.153 7.213 1.00 0.41 H new ATOM 0 HB2 ALA A 37 -6.730 5.934 8.173 1.00 0.41 H new ATOM 0 HB3 ALA A 37 -6.629 6.553 6.507 1.00 0.41 H new ATOM 404 N ARG A 38 -6.875 4.564 4.261 1.00 0.33 N ATOM 405 CA ARG A 38 -7.313 4.470 2.884 1.00 0.36 C ATOM 406 C ARG A 38 -7.595 3.014 2.515 1.00 0.34 C ATOM 407 O ARG A 38 -8.618 2.706 1.910 1.00 0.42 O ATOM 408 CB ARG A 38 -6.238 5.072 2.005 1.00 0.39 C ATOM 409 CG ARG A 38 -6.754 5.699 0.741 1.00 0.73 C ATOM 410 CD ARG A 38 -6.478 4.799 -0.425 1.00 1.47 C ATOM 411 NE ARG A 38 -6.553 5.506 -1.702 1.00 1.91 N ATOM 412 CZ ARG A 38 -7.068 4.998 -2.825 1.00 2.93 C ATOM 413 NH1 ARG A 38 -7.709 3.835 -2.812 1.00 3.77 N ATOM 414 NH2 ARG A 38 -6.985 5.686 -3.956 1.00 3.34 N ATOM 0 H ARG A 38 -5.893 4.819 4.367 1.00 0.33 H new ATOM 0 HA ARG A 38 -8.243 5.020 2.739 1.00 0.36 H new ATOM 0 HB2 ARG A 38 -5.697 5.826 2.577 1.00 0.39 H new ATOM 0 HB3 ARG A 38 -5.520 4.294 1.744 1.00 0.39 H new ATOM 0 HG2 ARG A 38 -7.825 5.880 0.826 1.00 0.73 H new ATOM 0 HG3 ARG A 38 -6.278 6.667 0.585 1.00 0.73 H new ATOM 0 HD2 ARG A 38 -5.487 4.358 -0.314 1.00 1.47 H new ATOM 0 HD3 ARG A 38 -7.194 3.978 -0.425 1.00 1.47 H new ATOM 0 HE ARG A 38 -6.185 6.457 -1.738 1.00 1.91 H new ATOM 0 HH11 ARG A 38 -7.812 3.319 -1.938 1.00 3.77 H new ATOM 0 HH12 ARG A 38 -8.098 3.457 -3.676 1.00 3.77 H new ATOM 0 HH21 ARG A 38 -6.529 6.599 -3.966 1.00 3.34 H new ATOM 0 HH22 ARG A 38 -7.377 5.302 -4.816 1.00 3.34 H new ATOM 428 N CYS A 39 -6.697 2.118 2.914 1.00 0.28 N ATOM 429 CA CYS A 39 -6.886 0.684 2.701 1.00 0.31 C ATOM 430 C CYS A 39 -8.036 0.160 3.565 1.00 0.32 C ATOM 431 O CYS A 39 -8.639 -0.869 3.263 1.00 0.38 O ATOM 432 CB CYS A 39 -5.588 -0.074 3.014 1.00 0.36 C ATOM 433 SG CYS A 39 -5.701 -1.891 2.858 1.00 0.95 S ATOM 0 H CYS A 39 -5.827 2.360 3.389 1.00 0.28 H new ATOM 0 HA CYS A 39 -7.142 0.518 1.655 1.00 0.31 H new ATOM 0 HB2 CYS A 39 -4.805 0.285 2.347 1.00 0.36 H new ATOM 0 HB3 CYS A 39 -5.278 0.170 4.030 1.00 0.36 H new ATOM 438 N GLN A 40 -8.329 0.868 4.653 1.00 0.35 N ATOM 439 CA GLN A 40 -9.472 0.548 5.497 1.00 0.41 C ATOM 440 C GLN A 40 -10.786 0.819 4.769 1.00 0.39 C ATOM 441 O GLN A 40 -11.792 0.154 5.016 1.00 0.44 O ATOM 442 CB GLN A 40 -9.404 1.349 6.781 1.00 0.48 C ATOM 443 CG GLN A 40 -8.284 0.885 7.680 1.00 0.85 C ATOM 444 CD GLN A 40 -8.629 -0.378 8.441 1.00 1.23 C ATOM 445 OE1 GLN A 40 -9.131 -0.325 9.563 1.00 1.75 O ATOM 446 NE2 GLN A 40 -8.370 -1.524 7.836 1.00 1.90 N ATOM 0 H GLN A 40 -7.786 1.671 4.970 1.00 0.35 H new ATOM 0 HA GLN A 40 -9.436 -0.515 5.737 1.00 0.41 H new ATOM 0 HB2 GLN A 40 -9.264 2.404 6.543 1.00 0.48 H new ATOM 0 HB3 GLN A 40 -10.353 1.265 7.311 1.00 0.48 H new ATOM 0 HG2 GLN A 40 -7.391 0.710 7.080 1.00 0.85 H new ATOM 0 HG3 GLN A 40 -8.041 1.676 8.389 1.00 0.85 H new ATOM 0 HE21 GLN A 40 -7.953 -1.526 6.905 1.00 1.90 H new ATOM 0 HE22 GLN A 40 -8.587 -2.406 8.300 1.00 1.90 H new ATOM 455 N ALA A 41 -10.759 1.793 3.867 1.00 0.36 N ATOM 456 CA ALA A 41 -11.928 2.138 3.073 1.00 0.37 C ATOM 457 C ALA A 41 -12.204 1.060 2.029 1.00 0.32 C ATOM 458 O ALA A 41 -13.324 0.556 1.926 1.00 0.41 O ATOM 459 CB ALA A 41 -11.733 3.494 2.411 1.00 0.45 C ATOM 0 H ALA A 41 -9.935 2.360 3.668 1.00 0.36 H new ATOM 0 HA ALA A 41 -12.793 2.198 3.734 1.00 0.37 H new ATOM 0 HB1 ALA A 41 -12.615 3.740 1.820 1.00 0.45 H new ATOM 0 HB2 ALA A 41 -11.586 4.255 3.177 1.00 0.45 H new ATOM 0 HB3 ALA A 41 -10.859 3.459 1.761 1.00 0.45 H new ATOM 465 N GLU A 42 -11.178 0.714 1.257 1.00 0.37 N ATOM 466 CA GLU A 42 -11.278 -0.362 0.278 1.00 0.43 C ATOM 467 C GLU A 42 -11.559 -1.697 0.960 1.00 0.46 C ATOM 468 O GLU A 42 -10.716 -2.225 1.684 1.00 0.66 O ATOM 469 CB GLU A 42 -9.985 -0.473 -0.532 1.00 0.51 C ATOM 470 CG GLU A 42 -9.907 0.454 -1.735 1.00 0.37 C ATOM 471 CD GLU A 42 -10.044 1.920 -1.382 1.00 1.03 C ATOM 472 OE1 GLU A 42 -9.047 2.528 -0.946 1.00 1.47 O ATOM 473 OE2 GLU A 42 -11.148 2.473 -1.555 1.00 1.53 O ATOM 0 H GLU A 42 -10.264 1.166 1.292 1.00 0.37 H new ATOM 0 HA GLU A 42 -12.106 -0.124 -0.390 1.00 0.43 H new ATOM 0 HB2 GLU A 42 -9.141 -0.264 0.126 1.00 0.51 H new ATOM 0 HB3 GLU A 42 -9.875 -1.502 -0.875 1.00 0.51 H new ATOM 0 HG2 GLU A 42 -8.954 0.299 -2.241 1.00 0.37 H new ATOM 0 HG3 GLU A 42 -10.692 0.185 -2.442 1.00 0.37 H new ATOM 480 N LYS A 43 -12.745 -2.242 0.715 1.00 0.49 N ATOM 481 CA LYS A 43 -13.141 -3.529 1.284 1.00 0.54 C ATOM 482 C LYS A 43 -12.282 -4.661 0.732 1.00 0.50 C ATOM 483 O LYS A 43 -11.999 -5.639 1.426 1.00 0.67 O ATOM 484 CB LYS A 43 -14.610 -3.817 0.978 1.00 0.66 C ATOM 485 CG LYS A 43 -15.586 -2.909 1.709 1.00 1.47 C ATOM 486 CD LYS A 43 -17.023 -3.163 1.273 1.00 2.04 C ATOM 487 CE LYS A 43 -17.460 -4.600 1.530 1.00 2.80 C ATOM 488 NZ LYS A 43 -17.478 -4.935 2.978 1.00 3.38 N ATOM 0 H LYS A 43 -13.455 -1.811 0.122 1.00 0.49 H new ATOM 0 HA LYS A 43 -12.997 -3.472 2.363 1.00 0.54 H new ATOM 0 HB2 LYS A 43 -14.773 -3.718 -0.095 1.00 0.66 H new ATOM 0 HB3 LYS A 43 -14.828 -4.852 1.239 1.00 0.66 H new ATOM 0 HG2 LYS A 43 -15.498 -3.069 2.784 1.00 1.47 H new ATOM 0 HG3 LYS A 43 -15.326 -1.867 1.519 1.00 1.47 H new ATOM 0 HD2 LYS A 43 -17.688 -2.483 1.806 1.00 2.04 H new ATOM 0 HD3 LYS A 43 -17.123 -2.940 0.211 1.00 2.04 H new ATOM 0 HE2 LYS A 43 -18.454 -4.755 1.111 1.00 2.80 H new ATOM 0 HE3 LYS A 43 -16.786 -5.281 1.010 1.00 2.80 H new ATOM 0 HZ1 LYS A 43 -17.877 -5.886 3.109 1.00 3.38 H new ATOM 0 HZ2 LYS A 43 -16.508 -4.912 3.352 1.00 3.38 H new ATOM 0 HZ3 LYS A 43 -18.062 -4.241 3.488 1.00 3.38 H new ATOM 502 N GLU A 44 -11.868 -4.517 -0.518 1.00 0.38 N ATOM 503 CA GLU A 44 -11.111 -5.555 -1.203 1.00 0.40 C ATOM 504 C GLU A 44 -9.639 -5.515 -0.788 1.00 0.35 C ATOM 505 O GLU A 44 -8.875 -6.437 -1.078 1.00 0.37 O ATOM 506 CB GLU A 44 -11.221 -5.359 -2.715 1.00 0.53 C ATOM 507 CG GLU A 44 -11.030 -6.634 -3.519 1.00 0.98 C ATOM 508 CD GLU A 44 -12.279 -7.483 -3.574 1.00 1.37 C ATOM 509 OE1 GLU A 44 -13.152 -7.200 -4.416 1.00 1.87 O ATOM 510 OE2 GLU A 44 -12.399 -8.438 -2.778 1.00 1.96 O ATOM 0 H GLU A 44 -12.045 -3.686 -1.082 1.00 0.38 H new ATOM 0 HA GLU A 44 -11.525 -6.525 -0.926 1.00 0.40 H new ATOM 0 HB2 GLU A 44 -12.200 -4.939 -2.946 1.00 0.53 H new ATOM 0 HB3 GLU A 44 -10.477 -4.627 -3.031 1.00 0.53 H new ATOM 0 HG2 GLU A 44 -10.726 -6.376 -4.534 1.00 0.98 H new ATOM 0 HG3 GLU A 44 -10.219 -7.216 -3.081 1.00 0.98 H new ATOM 517 N CYS A 45 -9.253 -4.447 -0.103 1.00 0.32 N ATOM 518 CA CYS A 45 -7.854 -4.219 0.239 1.00 0.31 C ATOM 519 C CYS A 45 -7.402 -5.183 1.331 1.00 0.33 C ATOM 520 O CYS A 45 -8.056 -5.320 2.364 1.00 0.55 O ATOM 521 CB CYS A 45 -7.650 -2.762 0.683 1.00 0.38 C ATOM 522 SG CYS A 45 -5.907 -2.249 0.869 1.00 0.62 S ATOM 0 H CYS A 45 -9.890 -3.723 0.228 1.00 0.32 H new ATOM 0 HA CYS A 45 -7.245 -4.402 -0.646 1.00 0.31 H new ATOM 0 HB2 CYS A 45 -8.131 -2.106 -0.043 1.00 0.38 H new ATOM 0 HB3 CYS A 45 -8.160 -2.613 1.634 1.00 0.38 H new ATOM 527 N SER A 46 -6.301 -5.871 1.079 1.00 0.25 N ATOM 528 CA SER A 46 -5.735 -6.790 2.052 1.00 0.27 C ATOM 529 C SER A 46 -4.439 -6.221 2.607 1.00 0.26 C ATOM 530 O SER A 46 -4.022 -6.540 3.723 1.00 0.35 O ATOM 531 CB SER A 46 -5.475 -8.145 1.394 1.00 0.30 C ATOM 532 OG SER A 46 -4.620 -8.002 0.265 1.00 1.28 O ATOM 0 H SER A 46 -5.779 -5.810 0.205 1.00 0.25 H new ATOM 0 HA SER A 46 -6.441 -6.924 2.872 1.00 0.27 H new ATOM 0 HB2 SER A 46 -5.021 -8.824 2.116 1.00 0.30 H new ATOM 0 HB3 SER A 46 -6.420 -8.592 1.086 1.00 0.30 H new ATOM 0 HG SER A 46 -4.572 -8.853 -0.219 1.00 1.28 H new ATOM 538 N HIS A 47 -3.816 -5.369 1.812 1.00 0.21 N ATOM 539 CA HIS A 47 -2.549 -4.760 2.161 1.00 0.20 C ATOM 540 C HIS A 47 -2.315 -3.574 1.246 1.00 0.18 C ATOM 541 O HIS A 47 -2.883 -3.509 0.158 1.00 0.22 O ATOM 542 CB HIS A 47 -1.402 -5.772 2.019 1.00 0.22 C ATOM 543 CG HIS A 47 -1.107 -6.161 0.600 1.00 0.22 C ATOM 544 ND1 HIS A 47 -1.979 -6.887 -0.186 1.00 0.26 N ATOM 545 CD2 HIS A 47 -0.039 -5.887 -0.183 1.00 0.30 C ATOM 546 CE1 HIS A 47 -1.457 -7.041 -1.388 1.00 0.29 C ATOM 547 NE2 HIS A 47 -0.280 -6.443 -1.411 1.00 0.32 N ATOM 0 H HIS A 47 -4.178 -5.080 0.903 1.00 0.21 H new ATOM 0 HA HIS A 47 -2.578 -4.431 3.200 1.00 0.20 H new ATOM 0 HB2 HIS A 47 -0.501 -5.350 2.465 1.00 0.22 H new ATOM 0 HB3 HIS A 47 -1.649 -6.669 2.587 1.00 0.22 H new ATOM 0 HD1 HIS A 47 -2.884 -7.248 0.115 1.00 0.26 H new ATOM 0 HD2 HIS A 47 0.841 -5.332 0.107 1.00 0.30 H new ATOM 0 HE1 HIS A 47 -1.915 -7.567 -2.213 1.00 0.29 H new ATOM 556 N TYR A 48 -1.479 -2.655 1.664 1.00 0.15 N ATOM 557 CA TYR A 48 -1.203 -1.486 0.858 1.00 0.14 C ATOM 558 C TYR A 48 0.292 -1.238 0.775 1.00 0.13 C ATOM 559 O TYR A 48 1.030 -1.539 1.711 1.00 0.17 O ATOM 560 CB TYR A 48 -1.918 -0.259 1.434 1.00 0.16 C ATOM 561 CG TYR A 48 -1.487 0.101 2.837 1.00 0.20 C ATOM 562 CD1 TYR A 48 -0.354 0.870 3.059 1.00 0.28 C ATOM 563 CD2 TYR A 48 -2.211 -0.333 3.936 1.00 0.26 C ATOM 564 CE1 TYR A 48 0.045 1.196 4.334 1.00 0.36 C ATOM 565 CE2 TYR A 48 -1.819 -0.009 5.216 1.00 0.34 C ATOM 566 CZ TYR A 48 -0.690 0.756 5.411 1.00 0.40 C ATOM 567 OH TYR A 48 -0.290 1.082 6.688 1.00 0.47 O ATOM 0 H TYR A 48 -0.979 -2.691 2.552 1.00 0.15 H new ATOM 0 HA TYR A 48 -1.579 -1.665 -0.149 1.00 0.14 H new ATOM 0 HB2 TYR A 48 -1.738 0.594 0.780 1.00 0.16 H new ATOM 0 HB3 TYR A 48 -2.992 -0.442 1.431 1.00 0.16 H new ATOM 0 HD1 TYR A 48 0.225 1.219 2.216 1.00 0.28 H new ATOM 0 HD2 TYR A 48 -3.096 -0.934 3.787 1.00 0.26 H new ATOM 0 HE1 TYR A 48 0.931 1.794 4.489 1.00 0.36 H new ATOM 0 HE2 TYR A 48 -2.394 -0.353 6.063 1.00 0.34 H new ATOM 0 HH TYR A 48 -0.267 0.273 7.240 1.00 0.47 H new ATOM 577 N THR A 49 0.731 -0.716 -0.350 1.00 0.13 N ATOM 578 CA THR A 49 2.106 -0.293 -0.504 1.00 0.13 C ATOM 579 C THR A 49 2.166 1.222 -0.554 1.00 0.12 C ATOM 580 O THR A 49 1.720 1.844 -1.511 1.00 0.18 O ATOM 581 CB THR A 49 2.755 -0.893 -1.768 1.00 0.15 C ATOM 582 OG1 THR A 49 2.857 -2.317 -1.631 1.00 0.17 O ATOM 583 CG2 THR A 49 4.137 -0.295 -2.018 1.00 0.16 C ATOM 0 H THR A 49 0.151 -0.574 -1.177 1.00 0.13 H new ATOM 0 HA THR A 49 2.670 -0.658 0.354 1.00 0.13 H new ATOM 0 HB THR A 49 2.123 -0.652 -2.623 1.00 0.15 H new ATOM 0 HG1 THR A 49 3.483 -2.532 -0.908 1.00 0.17 H new ATOM 0 HG21 THR A 49 4.568 -0.738 -2.916 1.00 0.16 H new ATOM 0 HG22 THR A 49 4.048 0.783 -2.152 1.00 0.16 H new ATOM 0 HG23 THR A 49 4.783 -0.502 -1.165 1.00 0.16 H new ATOM 591 N TYR A 50 2.674 1.808 0.499 1.00 0.17 N ATOM 592 CA TYR A 50 2.821 3.239 0.566 1.00 0.16 C ATOM 593 C TYR A 50 4.223 3.630 0.138 1.00 0.14 C ATOM 594 O TYR A 50 5.193 3.390 0.858 1.00 0.16 O ATOM 595 CB TYR A 50 2.538 3.731 1.983 1.00 0.20 C ATOM 596 CG TYR A 50 2.757 5.213 2.165 1.00 0.19 C ATOM 597 CD1 TYR A 50 1.912 6.133 1.564 1.00 0.20 C ATOM 598 CD2 TYR A 50 3.809 5.692 2.938 1.00 0.20 C ATOM 599 CE1 TYR A 50 2.108 7.488 1.723 1.00 0.23 C ATOM 600 CE2 TYR A 50 4.009 7.041 3.102 1.00 0.23 C ATOM 601 CZ TYR A 50 3.158 7.939 2.492 1.00 0.25 C ATOM 602 OH TYR A 50 3.354 9.291 2.659 1.00 0.28 O ATOM 0 H TYR A 50 2.996 1.311 1.329 1.00 0.17 H new ATOM 0 HA TYR A 50 2.104 3.705 -0.110 1.00 0.16 H new ATOM 0 HB2 TYR A 50 1.507 3.490 2.243 1.00 0.20 H new ATOM 0 HB3 TYR A 50 3.177 3.190 2.681 1.00 0.20 H new ATOM 0 HD1 TYR A 50 1.087 5.782 0.962 1.00 0.20 H new ATOM 0 HD2 TYR A 50 4.479 4.993 3.417 1.00 0.20 H new ATOM 0 HE1 TYR A 50 1.442 8.192 1.247 1.00 0.23 H new ATOM 0 HE2 TYR A 50 4.830 7.397 3.707 1.00 0.23 H new ATOM 0 HH TYR A 50 4.136 9.440 3.230 1.00 0.28 H new ATOM 612 N ASN A 51 4.330 4.210 -1.043 1.00 0.16 N ATOM 613 CA ASN A 51 5.608 4.695 -1.523 1.00 0.20 C ATOM 614 C ASN A 51 5.919 6.007 -0.829 1.00 0.19 C ATOM 615 O ASN A 51 5.440 7.065 -1.229 1.00 0.22 O ATOM 616 CB ASN A 51 5.597 4.884 -3.040 1.00 0.27 C ATOM 617 CG ASN A 51 6.972 5.233 -3.579 1.00 0.34 C ATOM 618 OD1 ASN A 51 7.345 6.404 -3.655 1.00 0.44 O ATOM 619 ND2 ASN A 51 7.738 4.220 -3.948 1.00 0.62 N ATOM 0 H ASN A 51 3.550 4.356 -1.684 1.00 0.16 H new ATOM 0 HA ASN A 51 6.378 3.959 -1.294 1.00 0.20 H new ATOM 0 HB2 ASN A 51 5.242 3.970 -3.517 1.00 0.27 H new ATOM 0 HB3 ASN A 51 4.894 5.674 -3.302 1.00 0.27 H new ATOM 0 HD21 ASN A 51 8.675 4.395 -4.311 1.00 0.62 H new ATOM 0 HD22 ASN A 51 7.392 3.264 -3.869 1.00 0.62 H new ATOM 626 N VAL A 52 6.720 5.919 0.215 1.00 0.18 N ATOM 627 CA VAL A 52 6.984 7.048 1.090 1.00 0.22 C ATOM 628 C VAL A 52 7.817 8.120 0.382 1.00 0.31 C ATOM 629 O VAL A 52 7.839 9.275 0.800 1.00 0.44 O ATOM 630 CB VAL A 52 7.688 6.573 2.379 1.00 0.27 C ATOM 631 CG1 VAL A 52 9.115 6.150 2.095 1.00 0.91 C ATOM 632 CG2 VAL A 52 7.635 7.639 3.458 1.00 1.04 C ATOM 0 H VAL A 52 7.207 5.063 0.482 1.00 0.18 H new ATOM 0 HA VAL A 52 6.028 7.498 1.358 1.00 0.22 H new ATOM 0 HB VAL A 52 7.150 5.701 2.751 1.00 0.27 H new ATOM 0 HG11 VAL A 52 9.588 5.820 3.020 1.00 0.91 H new ATOM 0 HG12 VAL A 52 9.115 5.331 1.375 1.00 0.91 H new ATOM 0 HG13 VAL A 52 9.670 6.994 1.685 1.00 0.91 H new ATOM 0 HG21 VAL A 52 8.139 7.276 4.354 1.00 1.04 H new ATOM 0 HG22 VAL A 52 8.133 8.541 3.103 1.00 1.04 H new ATOM 0 HG23 VAL A 52 6.595 7.867 3.694 1.00 1.04 H new ATOM 642 N LYS A 53 8.483 7.737 -0.704 1.00 0.33 N ATOM 643 CA LYS A 53 9.267 8.686 -1.485 1.00 0.45 C ATOM 644 C LYS A 53 8.359 9.640 -2.251 1.00 0.44 C ATOM 645 O LYS A 53 8.422 10.855 -2.064 1.00 0.59 O ATOM 646 CB LYS A 53 10.198 7.959 -2.458 1.00 0.58 C ATOM 647 CG LYS A 53 11.632 7.820 -1.965 1.00 1.03 C ATOM 648 CD LYS A 53 11.730 6.991 -0.696 1.00 1.31 C ATOM 649 CE LYS A 53 13.174 6.830 -0.247 1.00 1.33 C ATOM 650 NZ LYS A 53 14.017 6.191 -1.293 1.00 1.68 N ATOM 0 H LYS A 53 8.495 6.782 -1.061 1.00 0.33 H new ATOM 0 HA LYS A 53 9.874 9.264 -0.788 1.00 0.45 H new ATOM 0 HB2 LYS A 53 9.795 6.965 -2.654 1.00 0.58 H new ATOM 0 HB3 LYS A 53 10.203 8.494 -3.407 1.00 0.58 H new ATOM 0 HG2 LYS A 53 12.238 7.359 -2.745 1.00 1.03 H new ATOM 0 HG3 LYS A 53 12.048 8.811 -1.782 1.00 1.03 H new ATOM 0 HD2 LYS A 53 11.152 7.467 0.096 1.00 1.31 H new ATOM 0 HD3 LYS A 53 11.289 6.009 -0.866 1.00 1.31 H new ATOM 0 HE2 LYS A 53 13.586 7.807 0.003 1.00 1.33 H new ATOM 0 HE3 LYS A 53 13.206 6.228 0.661 1.00 1.33 H new ATOM 0 HZ1 LYS A 53 14.966 6.008 -0.910 1.00 1.68 H new ATOM 0 HZ2 LYS A 53 13.583 5.293 -1.587 1.00 1.68 H new ATOM 0 HZ3 LYS A 53 14.091 6.825 -2.114 1.00 1.68 H new ATOM 664 N SER A 54 7.508 9.085 -3.102 1.00 0.34 N ATOM 665 CA SER A 54 6.616 9.887 -3.928 1.00 0.36 C ATOM 666 C SER A 54 5.379 10.318 -3.140 1.00 0.33 C ATOM 667 O SER A 54 4.719 11.304 -3.481 1.00 0.43 O ATOM 668 CB SER A 54 6.199 9.083 -5.162 1.00 0.40 C ATOM 669 OG SER A 54 7.331 8.524 -5.809 1.00 0.94 O ATOM 0 H SER A 54 7.416 8.078 -3.239 1.00 0.34 H new ATOM 0 HA SER A 54 7.147 10.786 -4.241 1.00 0.36 H new ATOM 0 HB2 SER A 54 5.514 8.288 -4.868 1.00 0.40 H new ATOM 0 HB3 SER A 54 5.660 9.728 -5.856 1.00 0.40 H new ATOM 0 HG SER A 54 7.631 7.731 -5.317 1.00 0.94 H new ATOM 675 N GLY A 55 5.077 9.576 -2.083 1.00 0.26 N ATOM 676 CA GLY A 55 3.910 9.861 -1.274 1.00 0.24 C ATOM 677 C GLY A 55 2.687 9.115 -1.767 1.00 0.20 C ATOM 678 O GLY A 55 1.571 9.389 -1.338 1.00 0.27 O ATOM 0 H GLY A 55 5.625 8.775 -1.770 1.00 0.26 H new ATOM 0 HA2 GLY A 55 4.110 9.586 -0.238 1.00 0.24 H new ATOM 0 HA3 GLY A 55 3.712 10.933 -1.287 1.00 0.24 H new ATOM 682 N LEU A 56 2.903 8.159 -2.659 1.00 0.22 N ATOM 683 CA LEU A 56 1.804 7.438 -3.290 1.00 0.19 C ATOM 684 C LEU A 56 1.279 6.329 -2.391 1.00 0.15 C ATOM 685 O LEU A 56 2.048 5.643 -1.719 1.00 0.14 O ATOM 686 CB LEU A 56 2.249 6.849 -4.629 1.00 0.22 C ATOM 687 CG LEU A 56 2.710 7.870 -5.671 1.00 0.33 C ATOM 688 CD1 LEU A 56 3.339 7.167 -6.862 1.00 0.40 C ATOM 689 CD2 LEU A 56 1.541 8.735 -6.124 1.00 0.37 C ATOM 0 H LEU A 56 3.831 7.863 -2.963 1.00 0.22 H new ATOM 0 HA LEU A 56 0.998 8.152 -3.461 1.00 0.19 H new ATOM 0 HB2 LEU A 56 3.063 6.148 -4.446 1.00 0.22 H new ATOM 0 HB3 LEU A 56 1.422 6.275 -5.048 1.00 0.22 H new ATOM 0 HG LEU A 56 3.460 8.514 -5.212 1.00 0.33 H new ATOM 0 HD11 LEU A 56 3.661 7.908 -7.593 1.00 0.40 H new ATOM 0 HD12 LEU A 56 4.200 6.587 -6.529 1.00 0.40 H new ATOM 0 HD13 LEU A 56 2.608 6.500 -7.319 1.00 0.40 H new ATOM 0 HD21 LEU A 56 1.887 9.455 -6.865 1.00 0.37 H new ATOM 0 HD22 LEU A 56 0.770 8.103 -6.565 1.00 0.37 H new ATOM 0 HD23 LEU A 56 1.128 9.266 -5.267 1.00 0.37 H new ATOM 701 N CYS A 57 -0.032 6.157 -2.392 1.00 0.14 N ATOM 702 CA CYS A 57 -0.668 5.099 -1.628 1.00 0.13 C ATOM 703 C CYS A 57 -1.206 4.028 -2.573 1.00 0.11 C ATOM 704 O CYS A 57 -1.989 4.329 -3.475 1.00 0.13 O ATOM 705 CB CYS A 57 -1.809 5.669 -0.781 1.00 0.17 C ATOM 706 SG CYS A 57 -2.841 4.401 0.025 1.00 0.20 S ATOM 0 H CYS A 57 -0.681 6.742 -2.918 1.00 0.14 H new ATOM 0 HA CYS A 57 0.071 4.651 -0.964 1.00 0.13 H new ATOM 0 HB2 CYS A 57 -1.388 6.321 -0.015 1.00 0.17 H new ATOM 0 HB3 CYS A 57 -2.443 6.289 -1.415 1.00 0.17 H new ATOM 711 N TYR A 58 -0.770 2.787 -2.388 1.00 0.11 N ATOM 712 CA TYR A 58 -1.233 1.686 -3.225 1.00 0.13 C ATOM 713 C TYR A 58 -2.042 0.676 -2.426 1.00 0.13 C ATOM 714 O TYR A 58 -1.487 -0.304 -1.930 1.00 0.12 O ATOM 715 CB TYR A 58 -0.067 0.930 -3.860 1.00 0.15 C ATOM 716 CG TYR A 58 0.769 1.725 -4.825 1.00 0.17 C ATOM 717 CD1 TYR A 58 1.871 2.446 -4.394 1.00 0.18 C ATOM 718 CD2 TYR A 58 0.467 1.731 -6.175 1.00 0.21 C ATOM 719 CE1 TYR A 58 2.648 3.157 -5.281 1.00 0.21 C ATOM 720 CE2 TYR A 58 1.237 2.433 -7.072 1.00 0.24 C ATOM 721 CZ TYR A 58 2.328 3.147 -6.622 1.00 0.24 C ATOM 722 OH TYR A 58 3.104 3.851 -7.515 1.00 0.28 O ATOM 0 H TYR A 58 -0.099 2.518 -1.668 1.00 0.11 H new ATOM 0 HA TYR A 58 -1.853 2.142 -3.997 1.00 0.13 H new ATOM 0 HB2 TYR A 58 0.580 0.560 -3.065 1.00 0.15 H new ATOM 0 HB3 TYR A 58 -0.462 0.058 -4.381 1.00 0.15 H new ATOM 0 HD1 TYR A 58 2.125 2.450 -3.344 1.00 0.18 H new ATOM 0 HD2 TYR A 58 -0.388 1.175 -6.530 1.00 0.21 H new ATOM 0 HE1 TYR A 58 3.501 3.718 -4.929 1.00 0.21 H new ATOM 0 HE2 TYR A 58 0.989 2.425 -8.123 1.00 0.24 H new ATOM 0 HH TYR A 58 2.744 3.739 -8.420 1.00 0.28 H new ATOM 732 N PRO A 59 -3.352 0.882 -2.289 1.00 0.15 N ATOM 733 CA PRO A 59 -4.236 -0.128 -1.722 1.00 0.16 C ATOM 734 C PRO A 59 -4.331 -1.306 -2.673 1.00 0.15 C ATOM 735 O PRO A 59 -4.779 -1.155 -3.810 1.00 0.16 O ATOM 736 CB PRO A 59 -5.589 0.584 -1.602 1.00 0.20 C ATOM 737 CG PRO A 59 -5.278 2.029 -1.767 1.00 0.32 C ATOM 738 CD PRO A 59 -4.083 2.092 -2.666 1.00 0.20 C ATOM 0 HA PRO A 59 -3.891 -0.517 -0.764 1.00 0.16 H new ATOM 0 HB2 PRO A 59 -6.285 0.240 -2.367 1.00 0.20 H new ATOM 0 HB3 PRO A 59 -6.054 0.388 -0.636 1.00 0.20 H new ATOM 0 HG2 PRO A 59 -6.123 2.563 -2.202 1.00 0.32 H new ATOM 0 HG3 PRO A 59 -5.068 2.496 -0.805 1.00 0.32 H new ATOM 0 HD2 PRO A 59 -4.364 2.087 -3.719 1.00 0.20 H new ATOM 0 HD3 PRO A 59 -3.494 2.993 -2.498 1.00 0.20 H new ATOM 746 N LYS A 60 -3.875 -2.461 -2.236 1.00 0.14 N ATOM 747 CA LYS A 60 -3.817 -3.618 -3.111 1.00 0.14 C ATOM 748 C LYS A 60 -4.721 -4.731 -2.609 1.00 0.13 C ATOM 749 O LYS A 60 -4.786 -5.018 -1.412 1.00 0.14 O ATOM 750 CB LYS A 60 -2.372 -4.085 -3.263 1.00 0.16 C ATOM 751 CG LYS A 60 -1.496 -3.031 -3.918 1.00 0.20 C ATOM 752 CD LYS A 60 -0.052 -3.471 -4.033 1.00 0.29 C ATOM 753 CE LYS A 60 0.800 -2.397 -4.692 1.00 0.39 C ATOM 754 NZ LYS A 60 0.355 -2.091 -6.080 1.00 0.82 N ATOM 0 H LYS A 60 -3.540 -2.626 -1.287 1.00 0.14 H new ATOM 0 HA LYS A 60 -4.186 -3.332 -4.096 1.00 0.14 H new ATOM 0 HB2 LYS A 60 -1.967 -4.334 -2.282 1.00 0.16 H new ATOM 0 HB3 LYS A 60 -2.347 -4.997 -3.859 1.00 0.16 H new ATOM 0 HG2 LYS A 60 -1.884 -2.806 -4.911 1.00 0.20 H new ATOM 0 HG3 LYS A 60 -1.547 -2.109 -3.339 1.00 0.20 H new ATOM 0 HD2 LYS A 60 0.343 -3.695 -3.042 1.00 0.29 H new ATOM 0 HD3 LYS A 60 0.005 -4.391 -4.614 1.00 0.29 H new ATOM 0 HE2 LYS A 60 0.761 -1.488 -4.092 1.00 0.39 H new ATOM 0 HE3 LYS A 60 1.840 -2.723 -4.710 1.00 0.39 H new ATOM 0 HZ1 LYS A 60 1.084 -1.527 -6.562 1.00 0.82 H new ATOM 0 HZ2 LYS A 60 0.205 -2.979 -6.600 1.00 0.82 H new ATOM 0 HZ3 LYS A 60 -0.535 -1.553 -6.049 1.00 0.82 H new ATOM 768 N ARG A 61 -5.424 -5.345 -3.543 1.00 0.15 N ATOM 769 CA ARG A 61 -6.461 -6.302 -3.220 1.00 0.17 C ATOM 770 C ARG A 61 -5.984 -7.736 -3.391 1.00 0.17 C ATOM 771 O ARG A 61 -5.072 -8.012 -4.170 1.00 0.22 O ATOM 772 CB ARG A 61 -7.677 -6.056 -4.097 1.00 0.28 C ATOM 773 CG ARG A 61 -7.445 -6.329 -5.567 1.00 0.39 C ATOM 774 CD ARG A 61 -8.749 -6.245 -6.323 1.00 0.70 C ATOM 775 NE ARG A 61 -8.588 -6.514 -7.750 1.00 0.64 N ATOM 776 CZ ARG A 61 -9.604 -6.655 -8.602 1.00 1.22 C ATOM 777 NH1 ARG A 61 -10.857 -6.556 -8.173 1.00 2.00 N ATOM 778 NH2 ARG A 61 -9.367 -6.882 -9.885 1.00 1.20 N ATOM 0 H ARG A 61 -5.291 -5.194 -4.543 1.00 0.15 H new ATOM 0 HA ARG A 61 -6.725 -6.164 -2.171 1.00 0.17 H new ATOM 0 HB2 ARG A 61 -8.497 -6.683 -3.747 1.00 0.28 H new ATOM 0 HB3 ARG A 61 -7.995 -5.020 -3.977 1.00 0.28 H new ATOM 0 HG2 ARG A 61 -6.735 -5.608 -5.971 1.00 0.39 H new ATOM 0 HG3 ARG A 61 -7.004 -7.317 -5.696 1.00 0.39 H new ATOM 0 HD2 ARG A 61 -9.457 -6.958 -5.900 1.00 0.70 H new ATOM 0 HD3 ARG A 61 -9.179 -5.252 -6.190 1.00 0.70 H new ATOM 0 HE ARG A 61 -7.640 -6.599 -8.117 1.00 0.64 H new ATOM 0 HH11 ARG A 61 -11.046 -6.371 -7.188 1.00 2.00 H new ATOM 0 HH12 ARG A 61 -11.631 -6.665 -8.829 1.00 2.00 H new ATOM 0 HH21 ARG A 61 -8.407 -6.949 -10.222 1.00 1.20 H new ATOM 0 HH22 ARG A 61 -10.145 -6.990 -10.536 1.00 1.20 H new ATOM 792 N GLY A 62 -6.615 -8.632 -2.647 1.00 0.22 N ATOM 793 CA GLY A 62 -6.369 -10.056 -2.792 1.00 0.30 C ATOM 794 C GLY A 62 -4.940 -10.471 -2.482 1.00 0.29 C ATOM 795 O GLY A 62 -4.362 -10.052 -1.475 1.00 0.37 O ATOM 0 H GLY A 62 -7.304 -8.395 -1.934 1.00 0.22 H new ATOM 0 HA2 GLY A 62 -7.046 -10.600 -2.133 1.00 0.30 H new ATOM 0 HA3 GLY A 62 -6.610 -10.354 -3.812 1.00 0.30 H new ATOM 799 N LYS A 63 -4.383 -11.298 -3.360 1.00 0.39 N ATOM 800 CA LYS A 63 -3.054 -11.871 -3.177 1.00 0.48 C ATOM 801 C LYS A 63 -1.953 -10.820 -3.279 1.00 0.40 C ATOM 802 O LYS A 63 -2.017 -9.902 -4.098 1.00 0.49 O ATOM 803 CB LYS A 63 -2.836 -12.988 -4.203 1.00 0.71 C ATOM 804 CG LYS A 63 -1.388 -13.196 -4.627 1.00 1.73 C ATOM 805 CD LYS A 63 -1.275 -14.108 -5.840 1.00 2.07 C ATOM 806 CE LYS A 63 -1.930 -13.492 -7.068 1.00 2.93 C ATOM 807 NZ LYS A 63 -1.712 -14.315 -8.283 1.00 3.72 N ATOM 0 H LYS A 63 -4.842 -11.591 -4.222 1.00 0.39 H new ATOM 0 HA LYS A 63 -2.999 -12.283 -2.170 1.00 0.48 H new ATOM 0 HB2 LYS A 63 -3.215 -13.922 -3.788 1.00 0.71 H new ATOM 0 HB3 LYS A 63 -3.431 -12.768 -5.090 1.00 0.71 H new ATOM 0 HG2 LYS A 63 -0.935 -12.231 -4.855 1.00 1.73 H new ATOM 0 HG3 LYS A 63 -0.825 -13.624 -3.798 1.00 1.73 H new ATOM 0 HD2 LYS A 63 -0.224 -14.307 -6.049 1.00 2.07 H new ATOM 0 HD3 LYS A 63 -1.744 -15.067 -5.620 1.00 2.07 H new ATOM 0 HE2 LYS A 63 -3.000 -13.381 -6.892 1.00 2.93 H new ATOM 0 HE3 LYS A 63 -1.529 -12.492 -7.230 1.00 2.93 H new ATOM 0 HZ1 LYS A 63 -2.174 -13.861 -9.097 1.00 3.72 H new ATOM 0 HZ2 LYS A 63 -0.692 -14.400 -8.466 1.00 3.72 H new ATOM 0 HZ3 LYS A 63 -2.118 -15.262 -8.138 1.00 3.72 H new ATOM 821 N PRO A 64 -0.930 -10.950 -2.427 1.00 0.41 N ATOM 822 CA PRO A 64 0.208 -10.052 -2.392 1.00 0.38 C ATOM 823 C PRO A 64 1.397 -10.567 -3.207 1.00 0.35 C ATOM 824 O PRO A 64 1.381 -11.683 -3.721 1.00 0.44 O ATOM 825 CB PRO A 64 0.542 -10.060 -0.907 1.00 0.53 C ATOM 826 CG PRO A 64 0.296 -11.474 -0.497 1.00 0.62 C ATOM 827 CD PRO A 64 -0.809 -11.994 -1.396 1.00 0.59 C ATOM 0 HA PRO A 64 -0.007 -9.073 -2.819 1.00 0.38 H new ATOM 0 HB2 PRO A 64 1.576 -9.765 -0.727 1.00 0.53 H new ATOM 0 HB3 PRO A 64 -0.089 -9.366 -0.351 1.00 0.53 H new ATOM 0 HG2 PRO A 64 1.200 -12.073 -0.606 1.00 0.62 H new ATOM 0 HG3 PRO A 64 0.002 -11.529 0.551 1.00 0.62 H new ATOM 0 HD2 PRO A 64 -0.552 -12.960 -1.831 1.00 0.59 H new ATOM 0 HD3 PRO A 64 -1.742 -12.129 -0.849 1.00 0.59 H new ATOM 835 N GLN A 65 2.425 -9.739 -3.283 1.00 0.36 N ATOM 836 CA GLN A 65 3.673 -10.039 -3.992 1.00 0.32 C ATOM 837 C GLN A 65 4.713 -9.028 -3.551 1.00 0.31 C ATOM 838 O GLN A 65 4.491 -7.834 -3.703 1.00 0.41 O ATOM 839 CB GLN A 65 3.502 -9.954 -5.517 1.00 0.40 C ATOM 840 CG GLN A 65 2.964 -11.223 -6.161 1.00 0.38 C ATOM 841 CD GLN A 65 3.874 -12.420 -5.944 1.00 1.23 C ATOM 842 OE1 GLN A 65 5.093 -12.279 -5.824 1.00 1.79 O ATOM 843 NE2 GLN A 65 3.290 -13.605 -5.886 1.00 1.95 N ATOM 0 H GLN A 65 2.422 -8.817 -2.846 1.00 0.36 H new ATOM 0 HA GLN A 65 3.977 -11.058 -3.752 1.00 0.32 H new ATOM 0 HB2 GLN A 65 2.828 -9.129 -5.749 1.00 0.40 H new ATOM 0 HB3 GLN A 65 4.466 -9.714 -5.966 1.00 0.40 H new ATOM 0 HG2 GLN A 65 1.977 -11.443 -5.753 1.00 0.38 H new ATOM 0 HG3 GLN A 65 2.837 -11.057 -7.231 1.00 0.38 H new ATOM 0 HE21 GLN A 65 2.278 -13.681 -5.990 1.00 1.95 H new ATOM 0 HE22 GLN A 65 3.851 -14.444 -5.737 1.00 1.95 H new ATOM 852 N PHE A 66 5.827 -9.482 -3.003 1.00 0.32 N ATOM 853 CA PHE A 66 6.779 -8.566 -2.386 1.00 0.33 C ATOM 854 C PHE A 66 8.073 -8.458 -3.184 1.00 0.34 C ATOM 855 O PHE A 66 8.636 -9.462 -3.627 1.00 0.40 O ATOM 856 CB PHE A 66 7.093 -9.008 -0.955 1.00 0.40 C ATOM 857 CG PHE A 66 5.874 -9.180 -0.095 1.00 0.42 C ATOM 858 CD1 PHE A 66 5.205 -8.076 0.409 1.00 0.43 C ATOM 859 CD2 PHE A 66 5.399 -10.445 0.214 1.00 0.51 C ATOM 860 CE1 PHE A 66 4.087 -8.230 1.203 1.00 0.46 C ATOM 861 CE2 PHE A 66 4.281 -10.605 1.008 1.00 0.55 C ATOM 862 CZ PHE A 66 3.623 -9.496 1.503 1.00 0.50 C ATOM 0 H PHE A 66 6.095 -10.466 -2.971 1.00 0.32 H new ATOM 0 HA PHE A 66 6.312 -7.581 -2.372 1.00 0.33 H new ATOM 0 HB2 PHE A 66 7.640 -9.950 -0.987 1.00 0.40 H new ATOM 0 HB3 PHE A 66 7.752 -8.272 -0.493 1.00 0.40 H new ATOM 0 HD1 PHE A 66 5.563 -7.084 0.178 1.00 0.43 H new ATOM 0 HD2 PHE A 66 5.909 -11.316 -0.171 1.00 0.51 H new ATOM 0 HE1 PHE A 66 3.575 -7.361 1.590 1.00 0.46 H new ATOM 0 HE2 PHE A 66 3.921 -11.596 1.242 1.00 0.55 H new ATOM 0 HZ PHE A 66 2.747 -9.618 2.123 1.00 0.50 H new ATOM 872 N TYR A 67 8.535 -7.228 -3.355 1.00 0.32 N ATOM 873 CA TYR A 67 9.805 -6.953 -4.008 1.00 0.34 C ATOM 874 C TYR A 67 10.616 -5.966 -3.175 1.00 0.32 C ATOM 875 O TYR A 67 10.091 -5.342 -2.257 1.00 0.42 O ATOM 876 CB TYR A 67 9.591 -6.415 -5.427 1.00 0.43 C ATOM 877 CG TYR A 67 8.701 -5.191 -5.529 1.00 0.47 C ATOM 878 CD1 TYR A 67 9.165 -3.926 -5.183 1.00 0.52 C ATOM 879 CD2 TYR A 67 7.402 -5.301 -6.001 1.00 0.53 C ATOM 880 CE1 TYR A 67 8.356 -2.813 -5.305 1.00 0.63 C ATOM 881 CE2 TYR A 67 6.593 -4.195 -6.123 1.00 0.61 C ATOM 882 CZ TYR A 67 7.070 -2.953 -5.778 1.00 0.65 C ATOM 883 OH TYR A 67 6.254 -1.852 -5.904 1.00 0.79 O ATOM 0 H TYR A 67 8.039 -6.392 -3.044 1.00 0.32 H new ATOM 0 HA TYR A 67 10.361 -7.887 -4.088 1.00 0.34 H new ATOM 0 HB2 TYR A 67 10.563 -6.174 -5.857 1.00 0.43 H new ATOM 0 HB3 TYR A 67 9.161 -7.209 -6.038 1.00 0.43 H new ATOM 0 HD1 TYR A 67 10.173 -3.812 -4.813 1.00 0.52 H new ATOM 0 HD2 TYR A 67 7.019 -6.272 -6.278 1.00 0.53 H new ATOM 0 HE1 TYR A 67 8.730 -1.838 -5.031 1.00 0.63 H new ATOM 0 HE2 TYR A 67 5.583 -4.303 -6.490 1.00 0.61 H new ATOM 0 HH TYR A 67 5.381 -2.130 -6.253 1.00 0.79 H new ATOM 893 N LYS A 68 11.889 -5.824 -3.500 1.00 0.39 N ATOM 894 CA LYS A 68 12.792 -4.992 -2.713 1.00 0.39 C ATOM 895 C LYS A 68 12.984 -3.627 -3.367 1.00 0.41 C ATOM 896 O LYS A 68 13.741 -3.496 -4.330 1.00 0.58 O ATOM 897 CB LYS A 68 14.144 -5.694 -2.566 1.00 0.50 C ATOM 898 CG LYS A 68 14.026 -7.129 -2.077 1.00 1.29 C ATOM 899 CD LYS A 68 14.875 -7.384 -0.843 1.00 1.36 C ATOM 900 CE LYS A 68 14.448 -6.505 0.320 1.00 0.92 C ATOM 901 NZ LYS A 68 15.078 -6.931 1.597 1.00 1.27 N ATOM 0 H LYS A 68 12.325 -6.274 -4.305 1.00 0.39 H new ATOM 0 HA LYS A 68 12.351 -4.840 -1.728 1.00 0.39 H new ATOM 0 HB2 LYS A 68 14.656 -5.686 -3.528 1.00 0.50 H new ATOM 0 HB3 LYS A 68 14.765 -5.130 -1.870 1.00 0.50 H new ATOM 0 HG2 LYS A 68 12.983 -7.350 -1.851 1.00 1.29 H new ATOM 0 HG3 LYS A 68 14.330 -7.809 -2.873 1.00 1.29 H new ATOM 0 HD2 LYS A 68 14.795 -8.433 -0.556 1.00 1.36 H new ATOM 0 HD3 LYS A 68 15.923 -7.196 -1.076 1.00 1.36 H new ATOM 0 HE2 LYS A 68 14.717 -5.470 0.110 1.00 0.92 H new ATOM 0 HE3 LYS A 68 13.363 -6.539 0.421 1.00 0.92 H new ATOM 0 HZ1 LYS A 68 14.761 -6.306 2.366 1.00 1.27 H new ATOM 0 HZ2 LYS A 68 14.802 -7.911 1.811 1.00 1.27 H new ATOM 0 HZ3 LYS A 68 16.113 -6.875 1.509 1.00 1.27 H new ATOM 915 N TYR A 69 12.285 -2.621 -2.860 1.00 0.32 N ATOM 916 CA TYR A 69 12.439 -1.259 -3.353 1.00 0.42 C ATOM 917 C TYR A 69 12.574 -0.294 -2.184 1.00 0.40 C ATOM 918 O TYR A 69 11.750 -0.295 -1.268 1.00 0.60 O ATOM 919 CB TYR A 69 11.256 -0.857 -4.239 1.00 0.53 C ATOM 920 CG TYR A 69 11.430 0.486 -4.925 1.00 0.71 C ATOM 921 CD1 TYR A 69 12.089 0.583 -6.145 1.00 1.06 C ATOM 922 CD2 TYR A 69 10.931 1.654 -4.357 1.00 0.61 C ATOM 923 CE1 TYR A 69 12.247 1.802 -6.777 1.00 1.24 C ATOM 924 CE2 TYR A 69 11.085 2.876 -4.984 1.00 0.78 C ATOM 925 CZ TYR A 69 11.743 2.945 -6.193 1.00 1.08 C ATOM 926 OH TYR A 69 11.894 4.163 -6.821 1.00 1.27 O ATOM 0 H TYR A 69 11.605 -2.722 -2.107 1.00 0.32 H new ATOM 0 HA TYR A 69 13.344 -1.215 -3.959 1.00 0.42 H new ATOM 0 HB2 TYR A 69 11.106 -1.625 -4.998 1.00 0.53 H new ATOM 0 HB3 TYR A 69 10.352 -0.829 -3.631 1.00 0.53 H new ATOM 0 HD1 TYR A 69 12.484 -0.310 -6.607 1.00 1.06 H new ATOM 0 HD2 TYR A 69 10.414 1.605 -3.410 1.00 0.61 H new ATOM 0 HE1 TYR A 69 12.763 1.859 -7.724 1.00 1.24 H new ATOM 0 HE2 TYR A 69 10.691 3.773 -4.529 1.00 0.78 H new ATOM 0 HH TYR A 69 11.481 4.865 -6.276 1.00 1.27 H new ATOM 936 N LEU A 70 13.613 0.526 -2.216 1.00 0.53 N ATOM 937 CA LEU A 70 13.869 1.473 -1.143 1.00 0.52 C ATOM 938 C LEU A 70 12.907 2.654 -1.245 1.00 0.48 C ATOM 939 O LEU A 70 13.176 3.640 -1.938 1.00 0.75 O ATOM 940 CB LEU A 70 15.325 1.962 -1.210 1.00 0.71 C ATOM 941 CG LEU A 70 15.994 2.307 0.132 1.00 0.88 C ATOM 942 CD1 LEU A 70 15.186 3.334 0.912 1.00 1.34 C ATOM 943 CD2 LEU A 70 16.207 1.049 0.960 1.00 1.65 C ATOM 0 H LEU A 70 14.294 0.554 -2.975 1.00 0.53 H new ATOM 0 HA LEU A 70 13.710 0.976 -0.186 1.00 0.52 H new ATOM 0 HB2 LEU A 70 15.921 1.193 -1.701 1.00 0.71 H new ATOM 0 HB3 LEU A 70 15.359 2.847 -1.846 1.00 0.71 H new ATOM 0 HG LEU A 70 16.966 2.750 -0.085 1.00 0.88 H new ATOM 0 HD11 LEU A 70 15.689 3.553 1.854 1.00 1.34 H new ATOM 0 HD12 LEU A 70 15.098 4.249 0.326 1.00 1.34 H new ATOM 0 HD13 LEU A 70 14.192 2.936 1.115 1.00 1.34 H new ATOM 0 HD21 LEU A 70 16.681 1.312 1.906 1.00 1.65 H new ATOM 0 HD22 LEU A 70 15.245 0.575 1.156 1.00 1.65 H new ATOM 0 HD23 LEU A 70 16.848 0.357 0.413 1.00 1.65 H new ATOM 955 N GLY A 71 11.786 2.553 -0.554 1.00 0.40 N ATOM 956 CA GLY A 71 10.816 3.623 -0.564 1.00 0.49 C ATOM 957 C GLY A 71 9.394 3.122 -0.496 1.00 0.40 C ATOM 958 O GLY A 71 8.479 3.891 -0.206 1.00 0.43 O ATOM 0 H GLY A 71 11.530 1.747 0.015 1.00 0.40 H new ATOM 0 HA2 GLY A 71 11.004 4.286 0.281 1.00 0.49 H new ATOM 0 HA3 GLY A 71 10.945 4.216 -1.469 1.00 0.49 H new ATOM 962 N ASP A 72 9.195 1.840 -0.762 1.00 0.38 N ATOM 963 CA ASP A 72 7.859 1.267 -0.716 1.00 0.36 C ATOM 964 C ASP A 72 7.635 0.567 0.613 1.00 0.42 C ATOM 965 O ASP A 72 8.324 -0.399 0.937 1.00 0.70 O ATOM 966 CB ASP A 72 7.630 0.278 -1.864 1.00 0.47 C ATOM 967 CG ASP A 72 7.464 0.943 -3.217 1.00 1.16 C ATOM 968 OD1 ASP A 72 6.606 1.841 -3.348 1.00 1.80 O ATOM 969 OD2 ASP A 72 8.160 0.544 -4.171 1.00 1.61 O ATOM 0 H ASP A 72 9.934 1.182 -1.010 1.00 0.38 H new ATOM 0 HA ASP A 72 7.146 2.084 -0.824 1.00 0.36 H new ATOM 0 HB2 ASP A 72 8.471 -0.413 -1.910 1.00 0.47 H new ATOM 0 HB3 ASP A 72 6.741 -0.315 -1.649 1.00 0.47 H new ATOM 974 N MET A 73 6.682 1.064 1.387 1.00 0.26 N ATOM 975 CA MET A 73 6.344 0.450 2.661 1.00 0.28 C ATOM 976 C MET A 73 5.015 -0.283 2.540 1.00 0.22 C ATOM 977 O MET A 73 3.980 0.335 2.310 1.00 0.20 O ATOM 978 CB MET A 73 6.257 1.510 3.767 1.00 0.32 C ATOM 979 CG MET A 73 7.559 2.247 4.030 1.00 0.46 C ATOM 980 SD MET A 73 7.361 3.584 5.230 1.00 1.34 S ATOM 981 CE MET A 73 9.053 4.145 5.397 1.00 2.00 C ATOM 0 H MET A 73 6.130 1.890 1.155 1.00 0.26 H new ATOM 0 HA MET A 73 7.128 -0.260 2.925 1.00 0.28 H new ATOM 0 HB2 MET A 73 5.490 2.236 3.499 1.00 0.32 H new ATOM 0 HB3 MET A 73 5.932 1.030 4.690 1.00 0.32 H new ATOM 0 HG2 MET A 73 8.306 1.542 4.395 1.00 0.46 H new ATOM 0 HG3 MET A 73 7.938 2.656 3.093 1.00 0.46 H new ATOM 0 HE1 MET A 73 9.062 5.209 5.633 1.00 2.00 H new ATOM 0 HE2 MET A 73 9.542 3.592 6.198 1.00 2.00 H new ATOM 0 HE3 MET A 73 9.586 3.976 4.461 1.00 2.00 H new ATOM 991 N THR A 74 5.041 -1.592 2.706 1.00 0.23 N ATOM 992 CA THR A 74 3.838 -2.391 2.551 1.00 0.21 C ATOM 993 C THR A 74 3.242 -2.758 3.906 1.00 0.26 C ATOM 994 O THR A 74 3.861 -3.460 4.705 1.00 0.34 O ATOM 995 CB THR A 74 4.116 -3.666 1.728 1.00 0.23 C ATOM 996 OG1 THR A 74 4.643 -3.306 0.443 1.00 0.23 O ATOM 997 CG2 THR A 74 2.847 -4.488 1.541 1.00 0.29 C ATOM 0 H THR A 74 5.877 -2.124 2.947 1.00 0.23 H new ATOM 0 HA THR A 74 3.113 -1.784 2.009 1.00 0.21 H new ATOM 0 HB THR A 74 4.842 -4.270 2.273 1.00 0.23 H new ATOM 0 HG1 THR A 74 5.606 -3.140 0.519 1.00 0.23 H new ATOM 0 HG21 THR A 74 3.074 -5.380 0.957 1.00 0.29 H new ATOM 0 HG22 THR A 74 2.457 -4.781 2.515 1.00 0.29 H new ATOM 0 HG23 THR A 74 2.101 -3.891 1.016 1.00 0.29 H new ATOM 1005 N GLY A 75 2.036 -2.265 4.157 1.00 0.27 N ATOM 1006 CA GLY A 75 1.354 -2.557 5.397 1.00 0.32 C ATOM 1007 C GLY A 75 0.167 -3.468 5.184 1.00 0.24 C ATOM 1008 O GLY A 75 -0.584 -3.299 4.223 1.00 0.25 O ATOM 0 H GLY A 75 1.517 -1.664 3.517 1.00 0.27 H new ATOM 0 HA2 GLY A 75 2.050 -3.024 6.093 1.00 0.32 H new ATOM 0 HA3 GLY A 75 1.020 -1.626 5.856 1.00 0.32 H new ATOM 1012 N SER A 76 -0.006 -4.429 6.081 1.00 0.38 N ATOM 1013 CA SER A 76 -1.043 -5.450 5.945 1.00 0.50 C ATOM 1014 C SER A 76 -2.424 -4.932 6.359 1.00 0.61 C ATOM 1015 O SER A 76 -3.172 -5.632 7.043 1.00 1.52 O ATOM 1016 CB SER A 76 -0.676 -6.661 6.799 1.00 0.73 C ATOM 1017 OG SER A 76 0.666 -7.063 6.567 1.00 1.40 O ATOM 0 H SER A 76 0.564 -4.525 6.921 1.00 0.38 H new ATOM 0 HA SER A 76 -1.098 -5.728 4.892 1.00 0.50 H new ATOM 0 HB2 SER A 76 -0.809 -6.420 7.854 1.00 0.73 H new ATOM 0 HB3 SER A 76 -1.350 -7.487 6.573 1.00 0.73 H new ATOM 0 HG SER A 76 0.876 -7.839 7.127 1.00 1.40 H new