USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.0317 (180deg=-0.218) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 1.24 (180deg=0.998) USER MOD Single : A 12 THR OG1 : rot -83:sc= 1.2 USER MOD Single : A 16 LYS NZ :NH3+ -143:sc= -1.93! (180deg=-2.62!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -178:sc= 1.15 (180deg=1.05) USER MOD Single : A 37 LYS NZ :NH3+ 175:sc= 2.54 (180deg=2.52) USER MOD Single : A 42 LYS NZ :NH3+ 149:sc= 1.26 (180deg=1.07) USER MOD Single : A 46 THR OG1 : rot -75:sc= -0.955 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 0.893 K(o=0.89,f=-3.8!) USER MOD Single : A 53 LYS NZ :NH3+ -168:sc= 2.2 (180deg=1.77) USER MOD Single : A 58 TYR OH : rot 38:sc= 0.421 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -3.200 5.882 5.589 1.00 0.00 N ATOM 72 CA LYS A 6 -2.490 5.068 6.549 1.00 0.00 C ATOM 73 C LYS A 6 -1.005 5.063 6.184 1.00 0.00 C ATOM 74 O LYS A 6 -0.554 4.260 5.354 1.00 0.00 O ATOM 75 CB LYS A 6 -3.087 3.643 6.608 1.00 0.00 C ATOM 76 CG LYS A 6 -2.494 2.735 7.683 1.00 0.00 C ATOM 77 CD LYS A 6 -3.213 1.380 7.750 1.00 0.00 C ATOM 78 CE LYS A 6 -4.679 1.523 8.189 1.00 0.00 C ATOM 79 NZ LYS A 6 -5.380 0.218 8.235 1.00 0.00 N ATOM 0 HA LYS A 6 -2.598 5.486 7.550 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.161 3.723 6.774 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.949 3.168 5.637 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.435 2.574 7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.560 3.229 8.652 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.173 0.901 6.772 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.689 0.726 8.447 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.718 1.989 9.174 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.199 2.189 7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.365 0.363 8.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.367 -0.216 7.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.901 -0.410 8.911 1.00 0.00 H new ATOM 93 N PRO A 7 -0.247 6.026 6.736 1.00 0.00 N ATOM 94 CA PRO A 7 1.165 6.184 6.436 1.00 0.00 C ATOM 95 C PRO A 7 2.049 5.155 7.127 1.00 0.00 C ATOM 96 O PRO A 7 1.619 4.464 8.054 1.00 0.00 O ATOM 97 CB PRO A 7 1.494 7.601 6.915 1.00 0.00 C ATOM 98 CG PRO A 7 0.452 7.955 7.919 1.00 0.00 C ATOM 99 CD PRO A 7 -0.724 7.037 7.702 1.00 0.00 C ATOM 0 HA PRO A 7 1.358 6.031 5.374 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.489 7.641 7.357 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.487 8.304 6.082 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.842 7.844 8.931 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.150 8.996 7.806 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.039 6.572 8.636 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.583 7.582 7.311 1.00 0.00 H new ATOM 107 N VAL A 8 3.263 5.047 6.659 1.00 0.00 N ATOM 108 CA VAL A 8 4.221 4.132 7.221 1.00 0.00 C ATOM 109 C VAL A 8 5.581 4.824 7.276 1.00 0.00 C ATOM 110 O VAL A 8 5.843 5.738 6.477 1.00 0.00 O ATOM 111 CB VAL A 8 4.320 2.820 6.362 1.00 0.00 C ATOM 112 CG1 VAL A 8 4.941 3.059 4.990 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.038 1.713 7.115 1.00 0.00 C ATOM 0 H VAL A 8 3.618 5.593 5.874 1.00 0.00 H new ATOM 0 HA VAL A 8 3.901 3.849 8.224 1.00 0.00 H new ATOM 0 HB VAL A 8 3.296 2.490 6.183 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.984 2.118 4.441 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.334 3.775 4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.949 3.455 5.111 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.088 0.821 6.490 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.048 2.038 7.364 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.494 1.484 8.031 1.00 0.00 H new ATOM 123 N LYS A 9 6.409 4.439 8.226 1.00 0.00 N ATOM 124 CA LYS A 9 7.758 4.956 8.328 1.00 0.00 C ATOM 125 C LYS A 9 8.557 4.450 7.144 1.00 0.00 C ATOM 126 O LYS A 9 8.855 3.249 7.044 1.00 0.00 O ATOM 127 CB LYS A 9 8.412 4.486 9.635 1.00 0.00 C ATOM 128 CG LYS A 9 8.816 5.599 10.586 1.00 0.00 C ATOM 129 CD LYS A 9 9.915 6.472 10.004 1.00 0.00 C ATOM 130 CE LYS A 9 10.317 7.584 10.966 1.00 0.00 C ATOM 131 NZ LYS A 9 10.804 7.069 12.266 1.00 0.00 N ATOM 0 H LYS A 9 6.166 3.760 8.948 1.00 0.00 H new ATOM 0 HA LYS A 9 7.734 6.046 8.328 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.720 3.821 10.151 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.297 3.898 9.390 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.946 6.215 10.814 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.156 5.167 11.527 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.785 5.857 9.774 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.575 6.908 9.065 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.096 8.192 10.506 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.462 8.238 11.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.265 7.838 12.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.001 6.704 12.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.488 6.303 12.102 1.00 0.00 H new ATOM 145 N VAL A 10 8.873 5.322 6.244 1.00 0.00 N ATOM 146 CA VAL A 10 9.582 4.939 5.077 1.00 0.00 C ATOM 147 C VAL A 10 10.778 5.865 4.865 1.00 0.00 C ATOM 148 O VAL A 10 10.749 7.042 5.256 1.00 0.00 O ATOM 149 CB VAL A 10 8.622 4.921 3.846 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.063 6.292 3.526 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.251 4.289 2.631 1.00 0.00 C ATOM 0 H VAL A 10 8.646 6.315 6.300 1.00 0.00 H new ATOM 0 HA VAL A 10 9.970 3.928 5.199 1.00 0.00 H new ATOM 0 HB VAL A 10 7.781 4.291 4.136 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.402 6.223 2.662 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.502 6.665 4.383 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.882 6.976 3.302 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.540 4.303 1.805 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.144 4.848 2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.524 3.258 2.857 1.00 0.00 H new ATOM 161 N LYS A 11 11.837 5.311 4.326 1.00 0.00 N ATOM 162 CA LYS A 11 13.032 6.062 4.035 1.00 0.00 C ATOM 163 C LYS A 11 12.855 6.746 2.698 1.00 0.00 C ATOM 164 O LYS A 11 12.444 6.112 1.715 1.00 0.00 O ATOM 165 CB LYS A 11 14.261 5.142 4.001 1.00 0.00 C ATOM 166 CG LYS A 11 14.469 4.334 5.275 1.00 0.00 C ATOM 167 CD LYS A 11 15.755 3.535 5.231 1.00 0.00 C ATOM 168 CE LYS A 11 15.927 2.669 6.479 1.00 0.00 C ATOM 169 NZ LYS A 11 15.980 3.453 7.734 1.00 0.00 N ATOM 0 H LYS A 11 11.894 4.324 4.076 1.00 0.00 H new ATOM 0 HA LYS A 11 13.194 6.804 4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.164 4.455 3.160 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.149 5.747 3.818 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.488 5.006 6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.626 3.658 5.418 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.759 2.901 4.345 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.602 4.214 5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.102 1.959 6.537 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.843 2.086 6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.499 2.916 8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.465 4.356 7.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.013 3.639 8.068 1.00 0.00 H new ATOM 183 N THR A 12 13.138 8.012 2.659 1.00 0.00 N ATOM 184 CA THR A 12 12.953 8.791 1.465 1.00 0.00 C ATOM 185 C THR A 12 14.225 8.763 0.613 1.00 0.00 C ATOM 186 O THR A 12 15.316 8.432 1.121 1.00 0.00 O ATOM 187 CB THR A 12 12.631 10.265 1.818 1.00 0.00 C ATOM 188 OG1 THR A 12 13.720 10.834 2.574 1.00 0.00 O ATOM 189 CG2 THR A 12 11.355 10.370 2.634 1.00 0.00 C ATOM 0 H THR A 12 13.504 8.538 3.452 1.00 0.00 H new ATOM 0 HA THR A 12 12.121 8.358 0.909 1.00 0.00 H new ATOM 0 HB THR A 12 12.494 10.811 0.885 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.627 10.587 3.518 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.156 11.416 2.866 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.522 9.961 2.062 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.469 9.808 3.561 1.00 0.00 H new ATOM 197 N PRO A 13 14.125 9.105 -0.693 1.00 0.00 N ATOM 198 CA PRO A 13 15.289 9.251 -1.564 1.00 0.00 C ATOM 199 C PRO A 13 16.063 10.520 -1.190 1.00 0.00 C ATOM 200 O PRO A 13 17.157 10.783 -1.694 1.00 0.00 O ATOM 201 CB PRO A 13 14.686 9.392 -2.974 1.00 0.00 C ATOM 202 CG PRO A 13 13.251 9.039 -2.826 1.00 0.00 C ATOM 203 CD PRO A 13 12.889 9.388 -1.424 1.00 0.00 C ATOM 0 HA PRO A 13 15.985 8.416 -1.487 1.00 0.00 H new ATOM 0 HB2 PRO A 13 14.804 10.408 -3.352 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.183 8.729 -3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 13 12.637 9.592 -3.537 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.087 7.979 -3.020 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.593 10.433 -1.330 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.056 8.787 -1.059 1.00 0.00 H new ATOM 211 N ALA A 14 15.449 11.318 -0.325 1.00 0.00 N ATOM 212 CA ALA A 14 16.035 12.533 0.178 1.00 0.00 C ATOM 213 C ALA A 14 16.983 12.245 1.350 1.00 0.00 C ATOM 214 O ALA A 14 17.620 13.161 1.879 1.00 0.00 O ATOM 215 CB ALA A 14 14.946 13.502 0.591 1.00 0.00 C ATOM 0 H ALA A 14 14.518 11.128 0.046 1.00 0.00 H new ATOM 0 HA ALA A 14 16.624 12.988 -0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.399 14.418 0.970 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.321 13.736 -0.271 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.334 13.050 1.371 1.00 0.00 H new ATOM 221 N GLY A 15 17.026 10.988 1.793 1.00 0.00 N ATOM 222 CA GLY A 15 18.001 10.578 2.801 1.00 0.00 C ATOM 223 C GLY A 15 17.452 10.450 4.213 1.00 0.00 C ATOM 224 O GLY A 15 18.100 9.873 5.086 1.00 0.00 O ATOM 0 H GLY A 15 16.405 10.245 1.474 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.426 9.619 2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.818 11.300 2.809 1.00 0.00 H new ATOM 228 N LYS A 16 16.280 10.964 4.455 1.00 0.00 N ATOM 229 CA LYS A 16 15.708 10.914 5.800 1.00 0.00 C ATOM 230 C LYS A 16 14.467 10.058 5.843 1.00 0.00 C ATOM 231 O LYS A 16 14.015 9.577 4.813 1.00 0.00 O ATOM 232 CB LYS A 16 15.467 12.319 6.429 1.00 0.00 C ATOM 233 CG LYS A 16 14.776 13.380 5.561 1.00 0.00 C ATOM 234 CD LYS A 16 15.746 13.988 4.562 1.00 0.00 C ATOM 235 CE LYS A 16 15.150 15.167 3.822 1.00 0.00 C ATOM 236 NZ LYS A 16 16.151 15.795 2.935 1.00 0.00 N ATOM 0 H LYS A 16 15.695 11.422 3.756 1.00 0.00 H new ATOM 0 HA LYS A 16 16.463 10.440 6.427 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.871 12.185 7.332 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.433 12.717 6.740 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.937 12.930 5.030 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.366 14.164 6.198 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.648 14.308 5.084 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.048 13.226 3.843 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.294 14.837 3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.781 15.902 4.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.017 16.826 2.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.107 15.570 3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.034 15.432 1.968 1.00 0.00 H new ATOM 250 N GLU A 17 13.928 9.834 7.005 1.00 0.00 N ATOM 251 CA GLU A 17 12.735 9.040 7.091 1.00 0.00 C ATOM 252 C GLU A 17 11.550 9.916 7.342 1.00 0.00 C ATOM 253 O GLU A 17 11.682 11.020 7.898 1.00 0.00 O ATOM 254 CB GLU A 17 12.816 7.988 8.179 1.00 0.00 C ATOM 255 CG GLU A 17 13.951 7.015 8.027 1.00 0.00 C ATOM 256 CD GLU A 17 13.779 5.831 8.932 1.00 0.00 C ATOM 257 OE1 GLU A 17 13.663 6.014 10.159 1.00 0.00 O ATOM 258 OE2 GLU A 17 13.761 4.691 8.426 1.00 0.00 O ATOM 0 H GLU A 17 14.287 10.183 7.894 1.00 0.00 H new ATOM 0 HA GLU A 17 12.629 8.525 6.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.910 8.488 9.143 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.879 7.432 8.199 1.00 0.00 H new ATOM 0 HG2 GLU A 17 14.008 6.679 6.992 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.893 7.514 8.253 1.00 0.00 H new ATOM 265 N ALA A 18 10.417 9.456 6.932 1.00 0.00 N ATOM 266 CA ALA A 18 9.183 10.143 7.145 1.00 0.00 C ATOM 267 C ALA A 18 8.080 9.134 7.096 1.00 0.00 C ATOM 268 O ALA A 18 8.236 8.079 6.479 1.00 0.00 O ATOM 269 CB ALA A 18 8.970 11.203 6.068 1.00 0.00 C ATOM 0 H ALA A 18 10.318 8.574 6.429 1.00 0.00 H new ATOM 0 HA ALA A 18 9.197 10.645 8.112 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.025 11.717 6.245 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.787 11.924 6.100 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.945 10.726 5.088 1.00 0.00 H new ATOM 275 N GLU A 19 7.013 9.396 7.776 1.00 0.00 N ATOM 276 CA GLU A 19 5.871 8.543 7.685 1.00 0.00 C ATOM 277 C GLU A 19 5.029 9.066 6.556 1.00 0.00 C ATOM 278 O GLU A 19 4.368 10.107 6.682 1.00 0.00 O ATOM 279 CB GLU A 19 5.103 8.524 8.999 1.00 0.00 C ATOM 280 CG GLU A 19 5.921 7.980 10.151 1.00 0.00 C ATOM 281 CD GLU A 19 5.247 8.164 11.473 1.00 0.00 C ATOM 282 OE1 GLU A 19 5.455 9.221 12.108 1.00 0.00 O ATOM 283 OE2 GLU A 19 4.511 7.269 11.915 1.00 0.00 O ATOM 0 H GLU A 19 6.906 10.194 8.402 1.00 0.00 H new ATOM 0 HA GLU A 19 6.165 7.511 7.491 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.776 9.536 9.238 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.204 7.919 8.880 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.110 6.919 9.988 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.891 8.477 10.170 1.00 0.00 H new ATOM 290 N LEU A 20 5.082 8.379 5.464 1.00 0.00 N ATOM 291 CA LEU A 20 4.438 8.809 4.257 1.00 0.00 C ATOM 292 C LEU A 20 3.314 7.872 3.921 1.00 0.00 C ATOM 293 O LEU A 20 3.371 6.677 4.256 1.00 0.00 O ATOM 294 CB LEU A 20 5.456 8.858 3.108 1.00 0.00 C ATOM 295 CG LEU A 20 6.626 9.846 3.258 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.548 9.759 2.059 1.00 0.00 C ATOM 297 CD2 LEU A 20 6.124 11.267 3.418 1.00 0.00 C ATOM 0 H LEU A 20 5.578 7.492 5.378 1.00 0.00 H new ATOM 0 HA LEU A 20 4.031 9.809 4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.870 7.858 2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.921 9.102 2.190 1.00 0.00 H new ATOM 0 HG LEU A 20 7.180 9.573 4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.370 10.464 2.180 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.946 8.747 1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.992 10.003 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.973 11.943 3.522 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.541 11.548 2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.496 11.333 4.307 1.00 0.00 H new ATOM 309 N VAL A 21 2.288 8.398 3.319 1.00 0.00 N ATOM 310 CA VAL A 21 1.156 7.609 2.938 1.00 0.00 C ATOM 311 C VAL A 21 1.328 7.106 1.503 1.00 0.00 C ATOM 312 O VAL A 21 1.577 7.891 0.584 1.00 0.00 O ATOM 313 CB VAL A 21 -0.188 8.386 3.138 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.238 9.682 2.338 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.388 7.505 2.832 1.00 0.00 C ATOM 0 H VAL A 21 2.213 9.386 3.079 1.00 0.00 H new ATOM 0 HA VAL A 21 1.102 6.741 3.595 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.233 8.664 4.191 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.191 10.181 2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.576 10.335 2.652 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.135 9.458 1.276 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.305 8.075 2.981 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.336 7.165 1.798 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.385 6.642 3.498 1.00 0.00 H new ATOM 325 N PRO A 22 1.279 5.785 1.302 1.00 0.00 N ATOM 326 CA PRO A 22 1.429 5.204 -0.016 1.00 0.00 C ATOM 327 C PRO A 22 0.256 5.542 -0.928 1.00 0.00 C ATOM 328 O PRO A 22 -0.918 5.440 -0.541 1.00 0.00 O ATOM 329 CB PRO A 22 1.512 3.699 0.238 1.00 0.00 C ATOM 330 CG PRO A 22 0.870 3.492 1.563 1.00 0.00 C ATOM 331 CD PRO A 22 1.090 4.756 2.346 1.00 0.00 C ATOM 0 HA PRO A 22 2.309 5.592 -0.529 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.996 3.139 -0.542 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.547 3.357 0.244 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.194 3.286 1.450 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.308 2.636 2.077 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.237 4.985 2.985 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.962 4.679 2.995 1.00 0.00 H new ATOM 339 N GLU A 23 0.589 5.957 -2.117 1.00 0.00 N ATOM 340 CA GLU A 23 -0.366 6.342 -3.127 1.00 0.00 C ATOM 341 C GLU A 23 -0.966 5.057 -3.695 1.00 0.00 C ATOM 342 O GLU A 23 -2.187 4.875 -3.749 1.00 0.00 O ATOM 343 CB GLU A 23 0.406 7.160 -4.206 1.00 0.00 C ATOM 344 CG GLU A 23 -0.418 7.947 -5.236 1.00 0.00 C ATOM 345 CD GLU A 23 -1.128 7.110 -6.276 1.00 0.00 C ATOM 346 OE1 GLU A 23 -0.543 6.829 -7.338 1.00 0.00 O ATOM 347 OE2 GLU A 23 -2.301 6.774 -6.082 1.00 0.00 O ATOM 0 H GLU A 23 1.558 6.041 -2.423 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.177 6.960 -2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.057 7.865 -3.689 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.051 6.471 -4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.161 8.541 -4.704 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.243 8.646 -5.747 1.00 0.00 H new ATOM 354 N LYS A 24 -0.094 4.138 -4.013 1.00 0.00 N ATOM 355 CA LYS A 24 -0.458 2.883 -4.616 1.00 0.00 C ATOM 356 C LYS A 24 0.353 1.792 -3.939 1.00 0.00 C ATOM 357 O LYS A 24 1.514 2.033 -3.597 1.00 0.00 O ATOM 358 CB LYS A 24 -0.109 2.962 -6.101 1.00 0.00 C ATOM 359 CG LYS A 24 -0.522 1.770 -6.956 1.00 0.00 C ATOM 360 CD LYS A 24 -0.014 1.929 -8.392 1.00 0.00 C ATOM 361 CE LYS A 24 -0.521 3.219 -9.032 1.00 0.00 C ATOM 362 NZ LYS A 24 0.009 3.413 -10.394 1.00 0.00 N ATOM 0 H LYS A 24 0.909 4.242 -3.857 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.521 2.668 -4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.574 3.857 -6.515 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.969 3.091 -6.193 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.124 0.852 -6.524 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.608 1.677 -6.958 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.076 1.926 -8.395 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.337 1.076 -8.989 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.610 3.201 -9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.236 4.067 -8.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.362 4.301 -10.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.047 3.457 -10.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.284 2.618 -10.997 1.00 0.00 H new ATOM 376 N VAL A 25 -0.245 0.631 -3.713 1.00 0.00 N ATOM 377 CA VAL A 25 0.455 -0.490 -3.085 1.00 0.00 C ATOM 378 C VAL A 25 0.285 -1.755 -3.914 1.00 0.00 C ATOM 379 O VAL A 25 -0.760 -1.968 -4.540 1.00 0.00 O ATOM 380 CB VAL A 25 -0.006 -0.771 -1.611 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.244 0.424 -0.713 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.472 -1.189 -1.544 1.00 0.00 C ATOM 0 H VAL A 25 -1.217 0.436 -3.955 1.00 0.00 H new ATOM 0 HA VAL A 25 1.505 -0.200 -3.044 1.00 0.00 H new ATOM 0 HB VAL A 25 0.597 -1.603 -1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.087 0.194 0.300 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.309 0.655 -0.703 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.310 1.284 -1.089 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.751 -1.374 -0.507 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.096 -0.393 -1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.618 -2.099 -2.127 1.00 0.00 H new ATOM 392 N TRP A 26 1.308 -2.560 -3.950 1.00 0.00 N ATOM 393 CA TRP A 26 1.288 -3.817 -4.655 1.00 0.00 C ATOM 394 C TRP A 26 2.241 -4.777 -3.987 1.00 0.00 C ATOM 395 O TRP A 26 3.067 -4.365 -3.180 1.00 0.00 O ATOM 396 CB TRP A 26 1.631 -3.632 -6.155 1.00 0.00 C ATOM 397 CG TRP A 26 2.973 -3.000 -6.449 1.00 0.00 C ATOM 398 CD1 TRP A 26 4.123 -3.639 -6.790 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.287 -1.604 -6.436 1.00 0.00 C ATOM 400 NE1 TRP A 26 5.121 -2.728 -7.007 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.633 -1.473 -6.790 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.556 -0.462 -6.162 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.259 -0.235 -6.877 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.172 0.763 -6.244 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.510 0.871 -6.602 1.00 0.00 C ATOM 0 H TRP A 26 2.194 -2.362 -3.485 1.00 0.00 H new ATOM 0 HA TRP A 26 0.280 -4.230 -4.613 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.596 -4.608 -6.640 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.854 -3.020 -6.613 1.00 0.00 H new ATOM 0 HD1 TRP A 26 4.233 -4.710 -6.877 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.076 -2.952 -7.286 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.514 -0.533 -5.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.300 -0.152 -7.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.607 1.657 -6.027 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.965 1.848 -6.664 1.00 0.00 H new ATOM 416 N ALA A 27 2.122 -6.038 -4.286 1.00 0.00 N ATOM 417 CA ALA A 27 3.001 -7.023 -3.702 1.00 0.00 C ATOM 418 C ALA A 27 3.434 -8.022 -4.730 1.00 0.00 C ATOM 419 O ALA A 27 2.646 -8.424 -5.581 1.00 0.00 O ATOM 420 CB ALA A 27 2.331 -7.729 -2.542 1.00 0.00 C ATOM 0 H ALA A 27 1.426 -6.414 -4.930 1.00 0.00 H new ATOM 0 HA ALA A 27 3.882 -6.502 -3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.015 -8.466 -2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.066 -7.000 -1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.429 -8.230 -2.893 1.00 0.00 H new ATOM 426 N LEU A 28 4.679 -8.389 -4.680 1.00 0.00 N ATOM 427 CA LEU A 28 5.223 -9.384 -5.553 1.00 0.00 C ATOM 428 C LEU A 28 5.397 -10.667 -4.774 1.00 0.00 C ATOM 429 O LEU A 28 6.304 -10.785 -3.941 1.00 0.00 O ATOM 430 CB LEU A 28 6.574 -8.952 -6.189 1.00 0.00 C ATOM 431 CG LEU A 28 6.558 -7.769 -7.191 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.258 -6.443 -6.511 1.00 0.00 C ATOM 433 CD2 LEU A 28 7.876 -7.686 -7.940 1.00 0.00 C ATOM 0 H LEU A 28 5.355 -8.000 -4.022 1.00 0.00 H new ATOM 0 HA LEU A 28 4.526 -9.527 -6.379 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.258 -8.696 -5.380 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.995 -9.818 -6.700 1.00 0.00 H new ATOM 0 HG LEU A 28 5.753 -7.963 -7.900 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.258 -5.645 -7.254 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.280 -6.493 -6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.021 -6.239 -5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.846 -6.850 -8.638 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.689 -7.536 -7.230 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.041 -8.612 -8.490 1.00 0.00 H new ATOM 445 N ALA A 29 4.498 -11.587 -4.987 1.00 0.00 N ATOM 446 CA ALA A 29 4.548 -12.868 -4.340 1.00 0.00 C ATOM 447 C ALA A 29 4.680 -13.948 -5.401 1.00 0.00 C ATOM 448 O ALA A 29 3.723 -14.225 -6.130 1.00 0.00 O ATOM 449 CB ALA A 29 3.293 -13.091 -3.500 1.00 0.00 C ATOM 0 H ALA A 29 3.705 -11.468 -5.618 1.00 0.00 H new ATOM 0 HA ALA A 29 5.408 -12.907 -3.672 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.347 -14.066 -3.017 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.221 -12.313 -2.740 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.413 -13.053 -4.143 1.00 0.00 H new ATOM 455 N PRO A 30 5.875 -14.545 -5.554 1.00 0.00 N ATOM 456 CA PRO A 30 6.122 -15.604 -6.550 1.00 0.00 C ATOM 457 C PRO A 30 5.581 -16.973 -6.111 1.00 0.00 C ATOM 458 O PRO A 30 5.780 -17.975 -6.803 1.00 0.00 O ATOM 459 CB PRO A 30 7.662 -15.637 -6.657 1.00 0.00 C ATOM 460 CG PRO A 30 8.114 -14.404 -5.937 1.00 0.00 C ATOM 461 CD PRO A 30 7.117 -14.218 -4.843 1.00 0.00 C ATOM 0 HA PRO A 30 5.617 -15.398 -7.494 1.00 0.00 H new ATOM 0 HB2 PRO A 30 8.073 -16.537 -6.199 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.988 -15.631 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.121 -14.525 -5.539 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.136 -13.542 -6.604 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.299 -14.883 -3.999 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.115 -13.200 -4.452 1.00 0.00 H new ATOM 469 N LYS A 31 4.908 -16.987 -4.951 1.00 0.00 N ATOM 470 CA LYS A 31 4.258 -18.171 -4.365 1.00 0.00 C ATOM 471 C LYS A 31 5.282 -19.178 -3.827 1.00 0.00 C ATOM 472 O LYS A 31 5.995 -19.848 -4.590 1.00 0.00 O ATOM 473 CB LYS A 31 3.273 -18.840 -5.352 1.00 0.00 C ATOM 474 CG LYS A 31 2.192 -17.899 -5.884 1.00 0.00 C ATOM 475 CD LYS A 31 1.329 -18.584 -6.925 1.00 0.00 C ATOM 476 CE LYS A 31 0.369 -17.612 -7.608 1.00 0.00 C ATOM 477 NZ LYS A 31 -0.660 -17.048 -6.697 1.00 0.00 N ATOM 0 H LYS A 31 4.797 -16.151 -4.377 1.00 0.00 H new ATOM 0 HA LYS A 31 3.673 -17.818 -3.516 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.836 -19.243 -6.194 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.794 -19.684 -4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.567 -17.556 -5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.658 -17.015 -6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.968 -19.049 -7.676 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.759 -19.384 -6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.943 -16.794 -8.043 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.129 -18.125 -8.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.275 -16.398 -7.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.233 -17.820 -6.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.194 -16.530 -5.925 1.00 0.00 H new ATOM 491 N GLY A 32 5.362 -19.259 -2.518 1.00 0.00 N ATOM 492 CA GLY A 32 6.292 -20.157 -1.865 1.00 0.00 C ATOM 493 C GLY A 32 7.514 -19.414 -1.387 1.00 0.00 C ATOM 494 O GLY A 32 8.529 -20.017 -0.998 1.00 0.00 O ATOM 0 H GLY A 32 4.789 -18.709 -1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.803 -20.642 -1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.589 -20.945 -2.557 1.00 0.00 H new ATOM 498 N ARG A 33 7.416 -18.102 -1.410 1.00 0.00 N ATOM 499 CA ARG A 33 8.505 -17.208 -1.049 1.00 0.00 C ATOM 500 C ARG A 33 7.945 -16.070 -0.199 1.00 0.00 C ATOM 501 O ARG A 33 6.805 -16.149 0.272 1.00 0.00 O ATOM 502 CB ARG A 33 9.129 -16.628 -2.323 1.00 0.00 C ATOM 503 CG ARG A 33 9.652 -17.663 -3.297 1.00 0.00 C ATOM 504 CD ARG A 33 10.302 -17.012 -4.482 1.00 0.00 C ATOM 505 NE ARG A 33 10.489 -17.947 -5.590 1.00 0.00 N ATOM 506 CZ ARG A 33 11.072 -17.644 -6.754 1.00 0.00 C ATOM 507 NH1 ARG A 33 11.685 -16.478 -6.906 1.00 0.00 N ATOM 508 NH2 ARG A 33 11.049 -18.513 -7.754 1.00 0.00 N ATOM 0 H ARG A 33 6.563 -17.614 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 33 9.264 -17.754 -0.489 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.384 -16.015 -2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.948 -15.966 -2.042 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.371 -18.309 -2.794 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.832 -18.298 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.690 -16.174 -4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.268 -16.604 -4.186 1.00 0.00 H new ATOM 0 HE ARG A 33 10.150 -18.901 -5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.712 -15.812 -6.134 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.130 -16.248 -7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.586 -19.414 -7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.494 -18.281 -8.642 1.00 0.00 H new ATOM 522 N LYS A 34 8.727 -15.034 -0.010 1.00 0.00 N ATOM 523 CA LYS A 34 8.295 -13.874 0.737 1.00 0.00 C ATOM 524 C LYS A 34 7.439 -12.971 -0.139 1.00 0.00 C ATOM 525 O LYS A 34 7.585 -12.964 -1.376 1.00 0.00 O ATOM 526 CB LYS A 34 9.498 -13.091 1.240 1.00 0.00 C ATOM 527 CG LYS A 34 10.371 -13.840 2.235 1.00 0.00 C ATOM 528 CD LYS A 34 11.595 -13.017 2.627 1.00 0.00 C ATOM 529 CE LYS A 34 11.216 -11.659 3.220 1.00 0.00 C ATOM 530 NZ LYS A 34 10.410 -11.770 4.459 1.00 0.00 N ATOM 0 H LYS A 34 9.680 -14.970 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 34 7.706 -14.216 1.588 1.00 0.00 H new ATOM 0 HB2 LYS A 34 10.110 -12.802 0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.147 -12.170 1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.789 -14.078 3.126 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.691 -14.787 1.801 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.188 -13.575 3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.224 -12.865 1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 34 12.125 -11.096 3.434 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.655 -11.089 2.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.156 -10.819 4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.544 -12.311 4.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.964 -12.258 5.191 1.00 0.00 H new ATOM 544 N GLY A 35 6.582 -12.207 0.490 1.00 0.00 N ATOM 545 CA GLY A 35 5.727 -11.306 -0.223 1.00 0.00 C ATOM 546 C GLY A 35 6.314 -9.928 -0.214 1.00 0.00 C ATOM 547 O GLY A 35 6.274 -9.232 0.811 1.00 0.00 O ATOM 0 H GLY A 35 6.461 -12.195 1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.599 -11.649 -1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.738 -11.292 0.234 1.00 0.00 H new ATOM 551 N VAL A 36 6.884 -9.528 -1.324 1.00 0.00 N ATOM 552 CA VAL A 36 7.528 -8.242 -1.398 1.00 0.00 C ATOM 553 C VAL A 36 6.489 -7.165 -1.664 1.00 0.00 C ATOM 554 O VAL A 36 6.033 -6.987 -2.789 1.00 0.00 O ATOM 555 CB VAL A 36 8.628 -8.204 -2.491 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.372 -6.871 -2.478 1.00 0.00 C ATOM 557 CG2 VAL A 36 9.603 -9.360 -2.312 1.00 0.00 C ATOM 0 H VAL A 36 6.915 -10.073 -2.186 1.00 0.00 H new ATOM 0 HA VAL A 36 8.015 -8.057 -0.441 1.00 0.00 H new ATOM 0 HB VAL A 36 8.140 -8.308 -3.460 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.137 -6.874 -3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.668 -6.060 -2.664 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.843 -6.727 -1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.367 -9.315 -3.088 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.076 -9.288 -1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 36 9.065 -10.305 -2.386 1.00 0.00 H new ATOM 567 N LYS A 37 6.088 -6.506 -0.616 1.00 0.00 N ATOM 568 CA LYS A 37 5.113 -5.441 -0.686 1.00 0.00 C ATOM 569 C LYS A 37 5.814 -4.153 -1.021 1.00 0.00 C ATOM 570 O LYS A 37 6.811 -3.826 -0.397 1.00 0.00 O ATOM 571 CB LYS A 37 4.397 -5.321 0.658 1.00 0.00 C ATOM 572 CG LYS A 37 3.632 -6.571 1.036 1.00 0.00 C ATOM 573 CD LYS A 37 3.033 -6.483 2.426 1.00 0.00 C ATOM 574 CE LYS A 37 2.218 -7.728 2.724 1.00 0.00 C ATOM 575 NZ LYS A 37 1.750 -7.770 4.113 1.00 0.00 N ATOM 0 H LYS A 37 6.430 -6.691 0.327 1.00 0.00 H new ATOM 0 HA LYS A 37 4.376 -5.658 -1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.129 -5.101 1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.708 -4.477 0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.836 -6.740 0.310 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.299 -7.432 0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.826 -6.373 3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.401 -5.598 2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.360 -7.767 2.053 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.822 -8.612 2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.129 -8.594 4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.567 -7.846 4.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.222 -6.900 4.328 1.00 0.00 H new ATOM 589 N ILE A 38 5.323 -3.444 -2.001 1.00 0.00 N ATOM 590 CA ILE A 38 5.927 -2.208 -2.430 1.00 0.00 C ATOM 591 C ILE A 38 4.842 -1.157 -2.563 1.00 0.00 C ATOM 592 O ILE A 38 3.718 -1.458 -2.980 1.00 0.00 O ATOM 593 CB ILE A 38 6.681 -2.371 -3.798 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.704 -3.516 -3.713 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.392 -1.068 -4.184 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.497 -3.760 -4.984 1.00 0.00 C ATOM 0 H ILE A 38 4.490 -3.707 -2.527 1.00 0.00 H new ATOM 0 HA ILE A 38 6.664 -1.906 -1.686 1.00 0.00 H new ATOM 0 HB ILE A 38 5.944 -2.608 -4.565 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.401 -3.302 -2.903 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.179 -4.434 -3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.908 -1.203 -5.135 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.658 -0.268 -4.280 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.116 -0.806 -3.412 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.192 -4.585 -4.827 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.815 -4.010 -5.796 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.055 -2.860 -5.243 1.00 0.00 H new ATOM 608 N GLY A 39 5.151 0.036 -2.163 1.00 0.00 N ATOM 609 CA GLY A 39 4.234 1.109 -2.282 1.00 0.00 C ATOM 610 C GLY A 39 4.885 2.284 -2.924 1.00 0.00 C ATOM 611 O GLY A 39 6.098 2.478 -2.793 1.00 0.00 O ATOM 0 H GLY A 39 6.047 0.287 -1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.373 0.795 -2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.860 1.387 -1.296 1.00 0.00 H new ATOM 615 N LEU A 40 4.116 3.036 -3.631 1.00 0.00 N ATOM 616 CA LEU A 40 4.596 4.217 -4.278 1.00 0.00 C ATOM 617 C LEU A 40 4.293 5.405 -3.380 1.00 0.00 C ATOM 618 O LEU A 40 3.152 5.584 -2.944 1.00 0.00 O ATOM 619 CB LEU A 40 3.913 4.385 -5.637 1.00 0.00 C ATOM 620 CG LEU A 40 4.399 5.542 -6.502 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.835 5.326 -6.926 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.526 5.697 -7.712 1.00 0.00 C ATOM 0 H LEU A 40 3.124 2.850 -3.781 1.00 0.00 H new ATOM 0 HA LEU A 40 5.670 4.145 -4.448 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.041 3.460 -6.200 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.843 4.510 -5.469 1.00 0.00 H new ATOM 0 HG LEU A 40 4.344 6.455 -5.908 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.162 6.163 -7.543 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.469 5.257 -6.042 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.910 4.402 -7.499 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.888 6.528 -8.318 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.553 4.780 -8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.501 5.896 -7.398 1.00 0.00 H new ATOM 634 N PHE A 41 5.292 6.165 -3.081 1.00 0.00 N ATOM 635 CA PHE A 41 5.181 7.312 -2.206 1.00 0.00 C ATOM 636 C PHE A 41 5.611 8.536 -2.954 1.00 0.00 C ATOM 637 O PHE A 41 6.155 8.428 -4.034 1.00 0.00 O ATOM 638 CB PHE A 41 6.120 7.156 -1.016 1.00 0.00 C ATOM 639 CG PHE A 41 5.870 5.969 -0.146 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.005 6.052 0.922 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.516 4.768 -0.391 1.00 0.00 C ATOM 642 CE1 PHE A 41 4.785 4.965 1.732 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.298 3.677 0.414 1.00 0.00 C ATOM 644 CZ PHE A 41 5.432 3.776 1.477 1.00 0.00 C ATOM 0 H PHE A 41 6.235 6.013 -3.440 1.00 0.00 H new ATOM 0 HA PHE A 41 4.149 7.394 -1.865 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.143 7.102 -1.388 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.052 8.054 -0.402 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.494 6.982 1.125 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.199 4.689 -1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.106 5.042 2.568 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.805 2.745 0.213 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.259 2.920 2.113 1.00 0.00 H new ATOM 654 N LYS A 42 5.394 9.682 -2.386 1.00 0.00 N ATOM 655 CA LYS A 42 5.858 10.909 -2.965 1.00 0.00 C ATOM 656 C LYS A 42 6.749 11.585 -1.946 1.00 0.00 C ATOM 657 O LYS A 42 6.314 11.864 -0.826 1.00 0.00 O ATOM 658 CB LYS A 42 4.678 11.811 -3.353 1.00 0.00 C ATOM 659 CG LYS A 42 5.069 13.077 -4.111 1.00 0.00 C ATOM 660 CD LYS A 42 3.844 13.930 -4.421 1.00 0.00 C ATOM 661 CE LYS A 42 4.206 15.248 -5.105 1.00 0.00 C ATOM 662 NZ LYS A 42 4.780 15.060 -6.455 1.00 0.00 N ATOM 0 H LYS A 42 4.890 9.795 -1.507 1.00 0.00 H new ATOM 0 HA LYS A 42 6.416 10.711 -3.880 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.984 11.236 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.142 12.096 -2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.778 13.655 -3.519 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.573 12.808 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.166 13.366 -5.061 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.308 14.140 -3.495 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.314 15.870 -5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.921 15.789 -4.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.530 15.872 -7.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.815 14.987 -6.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.400 14.188 -6.876 1.00 0.00 H new ATOM 676 N ASP A 43 7.990 11.793 -2.308 1.00 0.00 N ATOM 677 CA ASP A 43 8.976 12.411 -1.421 1.00 0.00 C ATOM 678 C ASP A 43 8.573 13.858 -1.121 1.00 0.00 C ATOM 679 O ASP A 43 8.130 14.577 -2.019 1.00 0.00 O ATOM 680 CB ASP A 43 10.370 12.350 -2.064 1.00 0.00 C ATOM 681 CG ASP A 43 11.459 12.954 -1.203 1.00 0.00 C ATOM 682 OD1 ASP A 43 12.050 12.242 -0.396 1.00 0.00 O ATOM 683 OD2 ASP A 43 11.750 14.155 -1.369 1.00 0.00 O ATOM 0 H ASP A 43 8.358 11.542 -3.226 1.00 0.00 H new ATOM 0 HA ASP A 43 9.010 11.863 -0.479 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.619 11.310 -2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.343 12.871 -3.021 1.00 0.00 H new ATOM 688 N PRO A 44 8.654 14.293 0.139 1.00 0.00 N ATOM 689 CA PRO A 44 8.232 15.641 0.535 1.00 0.00 C ATOM 690 C PRO A 44 9.205 16.766 0.121 1.00 0.00 C ATOM 691 O PRO A 44 8.807 17.942 0.032 1.00 0.00 O ATOM 692 CB PRO A 44 8.139 15.547 2.063 1.00 0.00 C ATOM 693 CG PRO A 44 9.107 14.476 2.439 1.00 0.00 C ATOM 694 CD PRO A 44 9.114 13.493 1.300 1.00 0.00 C ATOM 0 HA PRO A 44 7.301 15.914 0.038 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.396 16.496 2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.128 15.296 2.383 1.00 0.00 H new ATOM 0 HG2 PRO A 44 10.102 14.891 2.601 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.809 13.991 3.369 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.109 13.081 1.133 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.449 12.651 1.494 1.00 0.00 H new ATOM 702 N GLU A 45 10.452 16.428 -0.131 1.00 0.00 N ATOM 703 CA GLU A 45 11.451 17.434 -0.434 1.00 0.00 C ATOM 704 C GLU A 45 11.675 17.569 -1.939 1.00 0.00 C ATOM 705 O GLU A 45 11.637 18.675 -2.503 1.00 0.00 O ATOM 706 CB GLU A 45 12.754 17.115 0.295 1.00 0.00 C ATOM 707 CG GLU A 45 13.842 18.156 0.115 1.00 0.00 C ATOM 708 CD GLU A 45 15.058 17.846 0.931 1.00 0.00 C ATOM 709 OE1 GLU A 45 15.076 18.154 2.136 1.00 0.00 O ATOM 710 OE2 GLU A 45 16.030 17.285 0.407 1.00 0.00 O ATOM 0 H GLU A 45 10.798 15.469 -0.132 1.00 0.00 H new ATOM 0 HA GLU A 45 11.083 18.397 -0.081 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.544 17.007 1.359 1.00 0.00 H new ATOM 0 HB3 GLU A 45 13.127 16.153 -0.056 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.118 18.214 -0.938 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.456 19.136 0.398 1.00 0.00 H new ATOM 717 N THR A 46 11.908 16.462 -2.578 1.00 0.00 N ATOM 718 CA THR A 46 12.181 16.439 -3.985 1.00 0.00 C ATOM 719 C THR A 46 10.885 16.375 -4.780 1.00 0.00 C ATOM 720 O THR A 46 10.800 16.879 -5.905 1.00 0.00 O ATOM 721 CB THR A 46 13.112 15.261 -4.353 1.00 0.00 C ATOM 722 OG1 THR A 46 12.518 14.025 -3.940 1.00 0.00 O ATOM 723 CG2 THR A 46 14.470 15.411 -3.670 1.00 0.00 C ATOM 0 H THR A 46 11.914 15.543 -2.136 1.00 0.00 H new ATOM 0 HA THR A 46 12.697 17.363 -4.244 1.00 0.00 H new ATOM 0 HB THR A 46 13.254 15.264 -5.434 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.595 13.934 -2.967 1.00 0.00 H new ATOM 0 HG21 THR A 46 15.109 14.571 -3.943 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.938 16.342 -3.990 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.334 15.427 -2.589 1.00 0.00 H new ATOM 731 N GLY A 47 9.874 15.769 -4.184 1.00 0.00 N ATOM 732 CA GLY A 47 8.587 15.675 -4.803 1.00 0.00 C ATOM 733 C GLY A 47 8.441 14.462 -5.692 1.00 0.00 C ATOM 734 O GLY A 47 7.358 14.209 -6.222 1.00 0.00 O ATOM 0 H GLY A 47 9.932 15.334 -3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.820 15.645 -4.029 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.408 16.574 -5.393 1.00 0.00 H new ATOM 738 N LYS A 48 9.496 13.693 -5.832 1.00 0.00 N ATOM 739 CA LYS A 48 9.481 12.555 -6.735 1.00 0.00 C ATOM 740 C LYS A 48 8.698 11.393 -6.136 1.00 0.00 C ATOM 741 O LYS A 48 8.702 11.188 -4.915 1.00 0.00 O ATOM 742 CB LYS A 48 10.923 12.116 -7.090 1.00 0.00 C ATOM 743 CG LYS A 48 11.739 11.577 -5.907 1.00 0.00 C ATOM 744 CD LYS A 48 13.194 11.269 -6.285 1.00 0.00 C ATOM 745 CE LYS A 48 13.955 12.533 -6.669 1.00 0.00 C ATOM 746 NZ LYS A 48 15.382 12.276 -6.943 1.00 0.00 N ATOM 0 H LYS A 48 10.376 13.831 -5.335 1.00 0.00 H new ATOM 0 HA LYS A 48 8.981 12.862 -7.653 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.875 11.347 -7.861 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.451 12.966 -7.521 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.725 12.307 -5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.267 10.671 -5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.693 10.784 -5.446 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.213 10.565 -7.117 1.00 0.00 H new ATOM 0 HE2 LYS A 48 13.494 12.976 -7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.869 13.263 -5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.852 13.168 -7.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.832 11.878 -6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.468 11.601 -7.729 1.00 0.00 H new ATOM 760 N TYR A 49 8.000 10.669 -6.978 1.00 0.00 N ATOM 761 CA TYR A 49 7.308 9.487 -6.546 1.00 0.00 C ATOM 762 C TYR A 49 8.277 8.353 -6.535 1.00 0.00 C ATOM 763 O TYR A 49 8.921 8.086 -7.545 1.00 0.00 O ATOM 764 CB TYR A 49 6.119 9.134 -7.446 1.00 0.00 C ATOM 765 CG TYR A 49 4.885 9.963 -7.239 1.00 0.00 C ATOM 766 CD1 TYR A 49 3.944 9.585 -6.294 1.00 0.00 C ATOM 767 CD2 TYR A 49 4.641 11.095 -7.992 1.00 0.00 C ATOM 768 CE1 TYR A 49 2.797 10.311 -6.099 1.00 0.00 C ATOM 769 CE2 TYR A 49 3.494 11.834 -7.800 1.00 0.00 C ATOM 770 CZ TYR A 49 2.574 11.435 -6.849 1.00 0.00 C ATOM 771 OH TYR A 49 1.420 12.168 -6.663 1.00 0.00 O ATOM 0 H TYR A 49 7.898 10.882 -7.970 1.00 0.00 H new ATOM 0 HA TYR A 49 6.906 9.676 -5.551 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.431 9.231 -8.486 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.863 8.087 -7.287 1.00 0.00 H new ATOM 0 HD1 TYR A 49 4.118 8.701 -5.699 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.357 11.404 -8.739 1.00 0.00 H new ATOM 0 HE1 TYR A 49 2.075 9.999 -5.359 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.315 12.721 -8.390 1.00 0.00 H new ATOM 0 HH TYR A 49 1.418 12.935 -7.273 1.00 0.00 H new ATOM 781 N PHE A 50 8.402 7.697 -5.433 1.00 0.00 N ATOM 782 CA PHE A 50 9.325 6.617 -5.343 1.00 0.00 C ATOM 783 C PHE A 50 8.617 5.388 -4.850 1.00 0.00 C ATOM 784 O PHE A 50 7.744 5.469 -3.989 1.00 0.00 O ATOM 785 CB PHE A 50 10.510 6.985 -4.427 1.00 0.00 C ATOM 786 CG PHE A 50 10.170 7.225 -2.968 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.617 8.427 -2.548 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.423 6.245 -2.018 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.325 8.640 -1.214 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.137 6.457 -0.687 1.00 0.00 C ATOM 791 CZ PHE A 50 9.588 7.652 -0.284 1.00 0.00 C ATOM 0 H PHE A 50 7.876 7.889 -4.580 1.00 0.00 H new ATOM 0 HA PHE A 50 9.730 6.411 -6.334 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.248 6.185 -4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 50 10.984 7.883 -4.822 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.413 9.203 -3.271 1.00 0.00 H new ATOM 0 HD2 PHE A 50 10.850 5.302 -2.327 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.892 9.578 -0.899 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.344 5.685 0.040 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.362 7.818 0.759 1.00 0.00 H new ATOM 801 N ARG A 51 8.946 4.272 -5.411 1.00 0.00 N ATOM 802 CA ARG A 51 8.390 3.046 -4.995 1.00 0.00 C ATOM 803 C ARG A 51 9.346 2.377 -4.031 1.00 0.00 C ATOM 804 O ARG A 51 10.522 2.176 -4.338 1.00 0.00 O ATOM 805 CB ARG A 51 8.039 2.167 -6.204 1.00 0.00 C ATOM 806 CG ARG A 51 9.186 1.836 -7.147 1.00 0.00 C ATOM 807 CD ARG A 51 8.697 1.007 -8.331 1.00 0.00 C ATOM 808 NE ARG A 51 9.785 0.615 -9.247 1.00 0.00 N ATOM 809 CZ ARG A 51 9.605 -0.009 -10.429 1.00 0.00 C ATOM 810 NH1 ARG A 51 8.379 -0.268 -10.871 1.00 0.00 N ATOM 811 NH2 ARG A 51 10.651 -0.372 -11.167 1.00 0.00 N ATOM 0 H ARG A 51 9.615 4.194 -6.177 1.00 0.00 H new ATOM 0 HA ARG A 51 7.450 3.216 -4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.616 1.232 -5.837 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.258 2.667 -6.776 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.643 2.758 -7.507 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.958 1.287 -6.608 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.201 0.110 -7.960 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.951 1.578 -8.884 1.00 0.00 H new ATOM 0 HE ARG A 51 10.741 0.831 -8.966 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.568 0.005 -10.316 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.249 -0.740 -11.766 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.598 -0.179 -10.840 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.506 -0.844 -12.060 1.00 0.00 H new ATOM 825 N HIS A 52 8.871 2.073 -2.869 1.00 0.00 N ATOM 826 CA HIS A 52 9.709 1.513 -1.839 1.00 0.00 C ATOM 827 C HIS A 52 8.981 0.355 -1.205 1.00 0.00 C ATOM 828 O HIS A 52 7.750 0.362 -1.137 1.00 0.00 O ATOM 829 CB HIS A 52 10.015 2.587 -0.776 1.00 0.00 C ATOM 830 CG HIS A 52 11.061 2.206 0.242 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.788 1.500 1.395 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.384 2.476 0.284 1.00 0.00 C ATOM 833 CE1 HIS A 52 11.887 1.359 2.094 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.871 1.939 1.445 1.00 0.00 N ATOM 0 H HIS A 52 7.896 2.202 -2.598 1.00 0.00 H new ATOM 0 HA HIS A 52 10.650 1.169 -2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.340 3.495 -1.284 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.091 2.828 -0.251 1.00 0.00 H new ATOM 0 HD1 HIS A 52 9.871 1.142 1.662 1.00 0.00 H new ATOM 0 HD2 HIS A 52 12.952 3.015 -0.460 1.00 0.00 H new ATOM 0 HE1 HIS A 52 11.970 0.851 3.044 1.00 0.00 H new ATOM 843 N LYS A 53 9.727 -0.628 -0.771 1.00 0.00 N ATOM 844 CA LYS A 53 9.185 -1.782 -0.102 1.00 0.00 C ATOM 845 C LYS A 53 8.493 -1.361 1.197 1.00 0.00 C ATOM 846 O LYS A 53 8.937 -0.425 1.892 1.00 0.00 O ATOM 847 CB LYS A 53 10.305 -2.799 0.194 1.00 0.00 C ATOM 848 CG LYS A 53 9.832 -4.037 0.931 1.00 0.00 C ATOM 849 CD LYS A 53 10.973 -4.950 1.312 1.00 0.00 C ATOM 850 CE LYS A 53 10.484 -6.087 2.194 1.00 0.00 C ATOM 851 NZ LYS A 53 9.894 -5.585 3.463 1.00 0.00 N ATOM 0 H LYS A 53 10.742 -0.650 -0.874 1.00 0.00 H new ATOM 0 HA LYS A 53 8.449 -2.253 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 53 10.765 -3.102 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.079 -2.310 0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 53 9.294 -3.738 1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 53 9.127 -4.583 0.304 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.436 -5.355 0.412 1.00 0.00 H new ATOM 0 HD3 LYS A 53 11.740 -4.381 1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.740 -6.672 1.654 1.00 0.00 H new ATOM 0 HE3 LYS A 53 11.315 -6.756 2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.759 -6.379 4.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 10.534 -4.886 3.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 8.976 -5.139 3.266 1.00 0.00 H new ATOM 865 N LEU A 54 7.414 -2.007 1.488 1.00 0.00 N ATOM 866 CA LEU A 54 6.669 -1.765 2.685 1.00 0.00 C ATOM 867 C LEU A 54 7.069 -2.837 3.690 1.00 0.00 C ATOM 868 O LEU A 54 7.771 -3.802 3.324 1.00 0.00 O ATOM 869 CB LEU A 54 5.166 -1.895 2.404 1.00 0.00 C ATOM 870 CG LEU A 54 4.624 -1.165 1.187 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.142 -1.434 1.029 1.00 0.00 C ATOM 872 CD2 LEU A 54 4.879 0.311 1.311 1.00 0.00 C ATOM 0 H LEU A 54 7.015 -2.732 0.892 1.00 0.00 H new ATOM 0 HA LEU A 54 6.874 -0.763 3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.933 -2.954 2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.626 -1.538 3.281 1.00 0.00 H new ATOM 0 HG LEU A 54 5.139 -1.534 0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.767 -0.904 0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.978 -2.504 0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.613 -1.087 1.916 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.486 0.823 0.433 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.385 0.692 2.205 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.952 0.490 1.386 1.00 0.00 H new ATOM 884 N PRO A 55 6.645 -2.724 4.949 1.00 0.00 N ATOM 885 CA PRO A 55 6.916 -3.739 5.937 1.00 0.00 C ATOM 886 C PRO A 55 6.167 -5.016 5.569 1.00 0.00 C ATOM 887 O PRO A 55 5.048 -4.969 5.023 1.00 0.00 O ATOM 888 CB PRO A 55 6.381 -3.130 7.250 1.00 0.00 C ATOM 889 CG PRO A 55 6.252 -1.679 6.951 1.00 0.00 C ATOM 890 CD PRO A 55 5.864 -1.625 5.514 1.00 0.00 C ATOM 0 HA PRO A 55 7.970 -4.007 6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.422 -3.566 7.530 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.066 -3.307 8.079 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.498 -1.209 7.583 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.190 -1.153 7.129 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.793 -1.771 5.374 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.117 -0.668 5.058 1.00 0.00 H new ATOM 898 N ASP A 56 6.776 -6.132 5.849 1.00 0.00 N ATOM 899 CA ASP A 56 6.243 -7.449 5.520 1.00 0.00 C ATOM 900 C ASP A 56 4.909 -7.669 6.205 1.00 0.00 C ATOM 901 O ASP A 56 3.994 -8.274 5.647 1.00 0.00 O ATOM 902 CB ASP A 56 7.230 -8.550 5.949 1.00 0.00 C ATOM 903 CG ASP A 56 8.557 -8.514 5.211 1.00 0.00 C ATOM 904 OD1 ASP A 56 9.266 -7.477 5.266 1.00 0.00 O ATOM 905 OD2 ASP A 56 8.952 -9.526 4.606 1.00 0.00 O ATOM 0 H ASP A 56 7.678 -6.167 6.323 1.00 0.00 H new ATOM 0 HA ASP A 56 6.100 -7.497 4.440 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.419 -8.458 7.019 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.764 -9.523 5.790 1.00 0.00 H new ATOM 910 N ASP A 57 4.777 -7.109 7.388 1.00 0.00 N ATOM 911 CA ASP A 57 3.570 -7.273 8.196 1.00 0.00 C ATOM 912 C ASP A 57 2.552 -6.161 7.950 1.00 0.00 C ATOM 913 O ASP A 57 1.512 -6.109 8.611 1.00 0.00 O ATOM 914 CB ASP A 57 3.909 -7.331 9.695 1.00 0.00 C ATOM 915 CG ASP A 57 4.471 -6.029 10.242 1.00 0.00 C ATOM 916 OD1 ASP A 57 5.709 -5.833 10.182 1.00 0.00 O ATOM 917 OD2 ASP A 57 3.689 -5.196 10.769 1.00 0.00 O ATOM 0 H ASP A 57 5.495 -6.529 7.822 1.00 0.00 H new ATOM 0 HA ASP A 57 3.123 -8.218 7.889 1.00 0.00 H new ATOM 0 HB2 ASP A 57 3.009 -7.592 10.253 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.632 -8.129 9.865 1.00 0.00 H new ATOM 922 N TYR A 58 2.827 -5.290 7.004 1.00 0.00 N ATOM 923 CA TYR A 58 1.921 -4.191 6.710 1.00 0.00 C ATOM 924 C TYR A 58 0.736 -4.707 5.895 1.00 0.00 C ATOM 925 O TYR A 58 0.928 -5.319 4.837 1.00 0.00 O ATOM 926 CB TYR A 58 2.656 -3.075 5.965 1.00 0.00 C ATOM 927 CG TYR A 58 1.808 -1.857 5.623 1.00 0.00 C ATOM 928 CD1 TYR A 58 1.504 -0.897 6.587 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.324 -1.664 4.339 1.00 0.00 C ATOM 930 CE1 TYR A 58 0.733 0.212 6.274 1.00 0.00 C ATOM 931 CE2 TYR A 58 0.558 -0.561 4.019 1.00 0.00 C ATOM 932 CZ TYR A 58 0.263 0.373 4.986 1.00 0.00 C ATOM 933 OH TYR A 58 -0.511 1.471 4.663 1.00 0.00 O ATOM 0 H TYR A 58 3.666 -5.317 6.425 1.00 0.00 H new ATOM 0 HA TYR A 58 1.546 -3.775 7.645 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.502 -2.751 6.571 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.065 -3.484 5.041 1.00 0.00 H new ATOM 0 HD1 TYR A 58 1.875 -1.019 7.594 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.551 -2.391 3.573 1.00 0.00 H new ATOM 0 HE1 TYR A 58 0.502 0.945 7.033 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.191 -0.431 3.012 1.00 0.00 H new ATOM 0 HH TYR A 58 -0.173 2.260 5.135 1.00 0.00 H new ATOM 943 N PRO A 59 -0.484 -4.498 6.380 1.00 0.00 N ATOM 944 CA PRO A 59 -1.683 -4.973 5.715 1.00 0.00 C ATOM 945 C PRO A 59 -2.006 -4.157 4.475 1.00 0.00 C ATOM 946 O PRO A 59 -2.190 -2.933 4.541 1.00 0.00 O ATOM 947 CB PRO A 59 -2.779 -4.811 6.769 1.00 0.00 C ATOM 948 CG PRO A 59 -2.289 -3.749 7.688 1.00 0.00 C ATOM 949 CD PRO A 59 -0.791 -3.770 7.624 1.00 0.00 C ATOM 0 HA PRO A 59 -1.574 -5.999 5.365 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.726 -4.527 6.310 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.951 -5.745 7.304 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.674 -2.774 7.390 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.634 -3.931 8.706 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -0.381 -2.760 7.604 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -0.364 -4.271 8.493 1.00 0.00 H new ATOM 957 N ILE A 60 -2.041 -4.812 3.355 1.00 0.00 N ATOM 958 CA ILE A 60 -2.369 -4.164 2.118 1.00 0.00 C ATOM 959 C ILE A 60 -3.695 -4.696 1.581 1.00 0.00 C ATOM 960 O ILE A 60 -4.717 -4.030 1.766 1.00 0.00 O ATOM 961 CB ILE A 60 -1.223 -4.241 1.063 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.786 -5.686 0.794 1.00 0.00 C ATOM 963 CG2 ILE A 60 -0.035 -3.419 1.549 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.210 -5.823 -0.329 1.00 0.00 C ATOM 965 OXT ILE A 60 -3.737 -5.829 1.069 1.00 0.00 O ATOM 0 H ILE A 60 -1.844 -5.809 3.271 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.488 -3.101 2.326 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.600 -3.836 0.124 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.352 -6.099 1.704 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.667 -6.284 0.561 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.768 -3.471 0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.340 -2.381 1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.318 -3.817 2.500 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.470 -6.874 -0.458 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.227 -5.441 -1.252 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.108 -5.254 -0.090 1.00 0.00 H new