USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 : S 5 TYR OH : rot 180:sc= 0 USER MOD Single : S 6 SER OG : rot 180:sc= 0 USER MOD Single : S 7 SER OG : rot -57:sc= 1.27 USER MOD Single : S 9 THR OG1 : rot 180:sc= -0.828 USER MOD Single : S 12 GLN : amide:sc= -10.9! C(o=-11!,f=-11!) USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot 104:sc= 0.934 USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 23 SER OG : rot 180:sc= 0.108 USER MOD Single : S 28 LYS NZ :NH3+ 174:sc= -4.94! (180deg=-5.22!) USER MOD Single : S 29 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.17) USER MOD Single : S 33 GLN : amide:sc= -0.0192 X(o=-0.019,f=0) USER MOD Single : S 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP S 4 28.380 13.239 22.035 1.00 0.00 N ATOM 32 CA ASP S 4 28.456 12.462 20.763 1.00 0.00 C ATOM 33 C ASP S 4 29.222 13.256 19.703 1.00 0.00 C ATOM 34 O ASP S 4 30.430 13.217 19.642 1.00 0.00 O ATOM 35 CB ASP S 4 27.005 12.229 20.308 1.00 0.00 C ATOM 36 CG ASP S 4 26.125 13.416 20.713 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.103 14.389 19.976 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.491 13.332 21.751 1.00 0.00 O ATOM 0 HA ASP S 4 28.981 11.518 20.908 1.00 0.00 H new ATOM 0 HB2 ASP S 4 26.973 12.095 19.227 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.619 11.312 20.754 1.00 0.00 H new ATOM 43 N TYR S 5 28.516 13.964 18.865 1.00 0.00 N ATOM 44 CA TYR S 5 29.176 14.751 17.780 1.00 0.00 C ATOM 45 C TYR S 5 30.308 15.613 18.327 1.00 0.00 C ATOM 46 O TYR S 5 31.287 15.837 17.642 1.00 0.00 O ATOM 47 CB TYR S 5 28.068 15.638 17.225 1.00 0.00 C ATOM 48 CG TYR S 5 26.858 14.786 16.955 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.012 13.551 16.322 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.588 15.226 17.346 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.891 12.749 16.074 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.467 14.425 17.099 1.00 0.00 C ATOM 53 CZ TYR S 5 24.618 13.186 16.464 1.00 0.00 C ATOM 54 OH TYR S 5 23.513 12.396 16.222 1.00 0.00 O ATOM 0 H TYR S 5 27.499 14.033 18.884 1.00 0.00 H new ATOM 0 HA TYR S 5 29.622 14.102 17.026 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.824 16.427 17.936 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.398 16.126 16.308 1.00 0.00 H new ATOM 0 HD1 TYR S 5 27.994 13.215 16.024 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.473 16.181 17.837 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.008 11.794 15.583 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.486 14.762 17.398 1.00 0.00 H new ATOM 0 HH TYR S 5 22.709 12.846 16.556 1.00 0.00 H new ATOM 64 N SER S 6 30.163 16.087 19.547 1.00 0.00 N ATOM 65 CA SER S 6 31.204 16.954 20.203 1.00 0.00 C ATOM 66 C SER S 6 32.396 17.226 19.279 1.00 0.00 C ATOM 67 O SER S 6 32.595 18.333 18.821 1.00 0.00 O ATOM 68 CB SER S 6 31.653 16.162 21.429 1.00 0.00 C ATOM 69 OG SER S 6 30.923 16.604 22.566 1.00 0.00 O ATOM 0 H SER S 6 29.346 15.904 20.130 1.00 0.00 H new ATOM 0 HA SER S 6 30.798 17.934 20.455 1.00 0.00 H new ATOM 0 HB2 SER S 6 31.488 15.097 21.268 1.00 0.00 H new ATOM 0 HB3 SER S 6 32.722 16.298 21.593 1.00 0.00 H new ATOM 0 HG SER S 6 31.207 16.097 23.355 1.00 0.00 H new ATOM 75 N SER S 7 33.187 16.226 18.996 1.00 0.00 N ATOM 76 CA SER S 7 34.353 16.444 18.096 1.00 0.00 C ATOM 77 C SER S 7 34.714 15.161 17.336 1.00 0.00 C ATOM 78 O SER S 7 35.848 14.727 17.357 1.00 0.00 O ATOM 79 CB SER S 7 35.495 16.852 19.025 1.00 0.00 C ATOM 80 OG SER S 7 36.710 16.882 18.288 1.00 0.00 O ATOM 0 H SER S 7 33.077 15.275 19.347 1.00 0.00 H new ATOM 0 HA SER S 7 34.142 17.199 17.339 1.00 0.00 H new ATOM 0 HB2 SER S 7 35.295 17.832 19.458 1.00 0.00 H new ATOM 0 HB3 SER S 7 35.575 16.148 19.853 1.00 0.00 H new ATOM 0 HG SER S 7 36.866 16.006 17.878 1.00 0.00 H new ATOM 86 N LEU S 8 33.778 14.555 16.647 1.00 0.00 N ATOM 87 CA LEU S 8 34.136 13.313 15.885 1.00 0.00 C ATOM 88 C LEU S 8 35.036 13.694 14.715 1.00 0.00 C ATOM 89 O LEU S 8 35.263 14.857 14.452 1.00 0.00 O ATOM 90 CB LEU S 8 32.835 12.698 15.323 1.00 0.00 C ATOM 91 CG LEU S 8 31.618 13.048 16.177 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.481 12.080 15.841 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.972 12.910 17.658 1.00 0.00 C ATOM 0 H LEU S 8 32.805 14.855 16.578 1.00 0.00 H new ATOM 0 HA LEU S 8 34.648 12.604 16.536 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.677 13.053 14.305 1.00 0.00 H new ATOM 0 HB3 LEU S 8 32.940 11.614 15.270 1.00 0.00 H new ATOM 0 HG LEU S 8 31.310 14.073 15.972 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.607 12.321 16.446 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.227 12.169 14.785 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.798 11.059 16.053 1.00 0.00 H new ATOM 0 HD21 LEU S 8 31.102 13.160 18.265 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.276 11.884 17.865 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.791 13.587 17.901 1.00 0.00 H new ATOM 105 N THR S 9 35.518 12.736 13.980 1.00 0.00 N ATOM 106 CA THR S 9 36.352 13.086 12.800 1.00 0.00 C ATOM 107 C THR S 9 35.398 13.540 11.696 1.00 0.00 C ATOM 108 O THR S 9 34.331 12.983 11.525 1.00 0.00 O ATOM 109 CB THR S 9 37.105 11.810 12.409 1.00 0.00 C ATOM 110 OG1 THR S 9 37.662 11.971 11.112 1.00 0.00 O ATOM 111 CG2 THR S 9 36.148 10.622 12.409 1.00 0.00 C ATOM 0 H THR S 9 35.374 11.739 14.141 1.00 0.00 H new ATOM 0 HA THR S 9 37.070 13.884 12.990 1.00 0.00 H new ATOM 0 HB THR S 9 37.902 11.627 13.130 1.00 0.00 H new ATOM 0 HG1 THR S 9 38.146 11.157 10.860 1.00 0.00 H new ATOM 0 HG21 THR S 9 36.690 9.718 12.130 1.00 0.00 H new ATOM 0 HG22 THR S 9 35.723 10.497 13.405 1.00 0.00 H new ATOM 0 HG23 THR S 9 35.347 10.800 11.692 1.00 0.00 H new ATOM 119 N VAL S 10 35.738 14.561 10.968 1.00 0.00 N ATOM 120 CA VAL S 10 34.801 15.056 9.924 1.00 0.00 C ATOM 121 C VAL S 10 34.281 13.900 9.063 1.00 0.00 C ATOM 122 O VAL S 10 33.150 13.916 8.610 1.00 0.00 O ATOM 123 CB VAL S 10 35.631 16.038 9.099 1.00 0.00 C ATOM 124 CG1 VAL S 10 36.533 15.273 8.133 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.696 16.954 8.313 1.00 0.00 C ATOM 0 H VAL S 10 36.617 15.072 11.048 1.00 0.00 H new ATOM 0 HA VAL S 10 33.915 15.528 10.349 1.00 0.00 H new ATOM 0 HB VAL S 10 36.252 16.636 9.766 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.122 15.980 7.548 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.202 14.623 8.697 1.00 0.00 H new ATOM 0 HG13 VAL S 10 35.920 14.670 7.463 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.285 17.656 7.723 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.074 16.355 7.648 1.00 0.00 H new ATOM 0 HG23 VAL S 10 34.061 17.506 9.005 1.00 0.00 H new ATOM 135 N VAL S 11 35.072 12.888 8.845 1.00 0.00 N ATOM 136 CA VAL S 11 34.587 11.747 8.029 1.00 0.00 C ATOM 137 C VAL S 11 33.455 11.016 8.766 1.00 0.00 C ATOM 138 O VAL S 11 32.422 10.713 8.196 1.00 0.00 O ATOM 139 CB VAL S 11 35.812 10.847 7.851 1.00 0.00 C ATOM 140 CG1 VAL S 11 36.043 10.013 9.112 1.00 0.00 C ATOM 141 CG2 VAL S 11 35.586 9.919 6.661 1.00 0.00 C ATOM 0 H VAL S 11 36.026 12.803 9.195 1.00 0.00 H new ATOM 0 HA VAL S 11 34.177 12.058 7.068 1.00 0.00 H new ATOM 0 HB VAL S 11 36.689 11.469 7.674 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.917 9.377 8.973 1.00 0.00 H new ATOM 0 HG12 VAL S 11 36.208 10.676 9.961 1.00 0.00 H new ATOM 0 HG13 VAL S 11 35.168 9.391 9.302 1.00 0.00 H new ATOM 0 HG21 VAL S 11 36.456 9.276 6.531 1.00 0.00 H new ATOM 0 HG22 VAL S 11 34.704 9.304 6.841 1.00 0.00 H new ATOM 0 HG23 VAL S 11 35.436 10.513 5.760 1.00 0.00 H new ATOM 151 N GLN S 12 33.623 10.745 10.035 1.00 0.00 N ATOM 152 CA GLN S 12 32.537 10.053 10.780 1.00 0.00 C ATOM 153 C GLN S 12 31.381 11.033 11.023 1.00 0.00 C ATOM 154 O GLN S 12 30.227 10.653 10.981 1.00 0.00 O ATOM 155 CB GLN S 12 33.188 9.510 12.065 1.00 0.00 C ATOM 156 CG GLN S 12 32.962 10.428 13.262 1.00 0.00 C ATOM 157 CD GLN S 12 31.984 9.749 14.224 1.00 0.00 C ATOM 158 OE1 GLN S 12 32.212 9.704 15.417 1.00 0.00 O ATOM 159 NE2 GLN S 12 30.905 9.197 13.747 1.00 0.00 N ATOM 0 H GLN S 12 34.456 10.971 10.579 1.00 0.00 H new ATOM 0 HA GLN S 12 32.094 9.220 10.234 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.782 8.523 12.286 1.00 0.00 H new ATOM 0 HB3 GLN S 12 34.259 9.386 11.903 1.00 0.00 H new ATOM 0 HG2 GLN S 12 33.907 10.632 13.766 1.00 0.00 H new ATOM 0 HG3 GLN S 12 32.563 11.387 12.932 1.00 0.00 H new ATOM 0 HE21 GLN S 12 30.713 9.234 12.746 1.00 0.00 H new ATOM 0 HE22 GLN S 12 30.252 8.727 14.375 1.00 0.00 H new ATOM 168 N LEU S 13 31.666 12.302 11.220 1.00 0.00 N ATOM 169 CA LEU S 13 30.549 13.277 11.397 1.00 0.00 C ATOM 170 C LEU S 13 29.688 13.180 10.137 1.00 0.00 C ATOM 171 O LEU S 13 28.465 13.186 10.179 1.00 0.00 O ATOM 172 CB LEU S 13 31.203 14.664 11.498 1.00 0.00 C ATOM 173 CG LEU S 13 31.541 15.001 12.953 1.00 0.00 C ATOM 174 CD1 LEU S 13 33.057 15.029 13.133 1.00 0.00 C ATOM 175 CD2 LEU S 13 30.989 16.386 13.296 1.00 0.00 C ATOM 0 H LEU S 13 32.606 12.695 11.265 1.00 0.00 H new ATOM 0 HA LEU S 13 29.935 13.090 12.278 1.00 0.00 H new ATOM 0 HB2 LEU S 13 32.110 14.688 10.894 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.530 15.419 11.092 1.00 0.00 H new ATOM 0 HG LEU S 13 31.100 14.247 13.605 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.296 15.269 14.169 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.471 14.053 12.882 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.487 15.785 12.477 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.229 16.627 14.332 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.437 17.130 12.637 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.907 16.389 13.164 1.00 0.00 H new ATOM 187 N LYS S 14 30.336 13.042 9.009 1.00 0.00 N ATOM 188 CA LYS S 14 29.594 12.891 7.732 1.00 0.00 C ATOM 189 C LYS S 14 28.934 11.514 7.709 1.00 0.00 C ATOM 190 O LYS S 14 27.881 11.329 7.136 1.00 0.00 O ATOM 191 CB LYS S 14 30.652 13.006 6.633 1.00 0.00 C ATOM 192 CG LYS S 14 31.106 14.463 6.508 1.00 0.00 C ATOM 193 CD LYS S 14 32.505 14.512 5.887 1.00 0.00 C ATOM 194 CE LYS S 14 32.456 15.301 4.576 1.00 0.00 C ATOM 195 NZ LYS S 14 33.878 15.619 4.265 1.00 0.00 N ATOM 0 H LYS S 14 31.352 13.028 8.922 1.00 0.00 H new ATOM 0 HA LYS S 14 28.811 13.638 7.601 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.504 12.368 6.866 1.00 0.00 H new ATOM 0 HB3 LYS S 14 30.244 12.659 5.684 1.00 0.00 H new ATOM 0 HG2 LYS S 14 30.403 15.022 5.891 1.00 0.00 H new ATOM 0 HG3 LYS S 14 31.116 14.937 7.489 1.00 0.00 H new ATOM 0 HD2 LYS S 14 33.205 14.980 6.579 1.00 0.00 H new ATOM 0 HD3 LYS S 14 32.868 13.501 5.702 1.00 0.00 H new ATOM 0 HE2 LYS S 14 31.999 14.714 3.779 1.00 0.00 H new ATOM 0 HE3 LYS S 14 31.863 16.209 4.684 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 33.927 16.160 3.378 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 34.285 16.184 5.038 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 34.417 14.735 4.161 1.00 0.00 H new ATOM 209 N ASP S 15 29.548 10.542 8.335 1.00 0.00 N ATOM 210 CA ASP S 15 28.943 9.179 8.350 1.00 0.00 C ATOM 211 C ASP S 15 27.602 9.204 9.095 1.00 0.00 C ATOM 212 O ASP S 15 26.601 8.724 8.597 1.00 0.00 O ATOM 213 CB ASP S 15 29.953 8.306 9.095 1.00 0.00 C ATOM 214 CG ASP S 15 29.495 6.847 9.053 1.00 0.00 C ATOM 215 OD1 ASP S 15 28.342 6.600 9.365 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.304 6.003 8.709 1.00 0.00 O ATOM 0 H ASP S 15 30.434 10.633 8.832 1.00 0.00 H new ATOM 0 HA ASP S 15 28.743 8.804 7.346 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.939 8.402 8.640 1.00 0.00 H new ATOM 0 HB3 ASP S 15 30.046 8.640 10.129 1.00 0.00 H new ATOM 221 N LEU S 16 27.558 9.768 10.278 1.00 0.00 N ATOM 222 CA LEU S 16 26.261 9.811 11.010 1.00 0.00 C ATOM 223 C LEU S 16 25.274 10.710 10.265 1.00 0.00 C ATOM 224 O LEU S 16 24.131 10.353 10.077 1.00 0.00 O ATOM 225 CB LEU S 16 26.534 10.360 12.423 1.00 0.00 C ATOM 226 CG LEU S 16 27.654 11.403 12.435 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.178 12.650 13.179 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.867 10.818 13.162 1.00 0.00 C ATOM 0 H LEU S 16 28.351 10.193 10.759 1.00 0.00 H new ATOM 0 HA LEU S 16 25.823 8.815 11.077 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.622 10.805 12.820 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.801 9.536 13.085 1.00 0.00 H new ATOM 0 HG LEU S 16 27.923 11.668 11.413 1.00 0.00 H new ATOM 0 HD11 LEU S 16 27.974 13.394 13.189 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.303 13.062 12.676 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.917 12.385 14.203 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.672 11.553 13.177 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.590 10.563 14.185 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.204 9.921 12.643 1.00 0.00 H new ATOM 240 N LEU S 17 25.699 11.863 9.816 1.00 0.00 N ATOM 241 CA LEU S 17 24.754 12.744 9.071 1.00 0.00 C ATOM 242 C LEU S 17 24.317 12.043 7.784 1.00 0.00 C ATOM 243 O LEU S 17 23.168 12.111 7.390 1.00 0.00 O ATOM 244 CB LEU S 17 25.560 14.018 8.783 1.00 0.00 C ATOM 245 CG LEU S 17 25.279 15.136 9.812 1.00 0.00 C ATOM 246 CD1 LEU S 17 24.801 16.392 9.110 1.00 0.00 C ATOM 247 CD2 LEU S 17 24.212 14.749 10.844 1.00 0.00 C ATOM 0 H LEU S 17 26.645 12.228 9.931 1.00 0.00 H new ATOM 0 HA LEU S 17 23.843 12.973 9.624 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.624 13.781 8.789 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.319 14.379 7.783 1.00 0.00 H new ATOM 0 HG LEU S 17 26.223 15.304 10.331 1.00 0.00 H new ATOM 0 HD11 LEU S 17 24.607 17.170 9.848 1.00 0.00 H new ATOM 0 HD12 LEU S 17 25.567 16.734 8.415 1.00 0.00 H new ATOM 0 HD13 LEU S 17 23.884 16.176 8.562 1.00 0.00 H new ATOM 0 HD21 LEU S 17 24.060 15.576 11.538 1.00 0.00 H new ATOM 0 HD22 LEU S 17 23.275 14.528 10.333 1.00 0.00 H new ATOM 0 HD23 LEU S 17 24.542 13.868 11.395 1.00 0.00 H new ATOM 259 N THR S 18 25.207 11.343 7.141 1.00 0.00 N ATOM 260 CA THR S 18 24.812 10.618 5.904 1.00 0.00 C ATOM 261 C THR S 18 23.711 9.615 6.254 1.00 0.00 C ATOM 262 O THR S 18 22.713 9.504 5.569 1.00 0.00 O ATOM 263 CB THR S 18 26.077 9.896 5.438 1.00 0.00 C ATOM 264 OG1 THR S 18 27.019 10.851 4.968 1.00 0.00 O ATOM 265 CG2 THR S 18 25.728 8.924 4.310 1.00 0.00 C ATOM 0 H THR S 18 26.184 11.242 7.416 1.00 0.00 H new ATOM 0 HA THR S 18 24.428 11.277 5.126 1.00 0.00 H new ATOM 0 HB THR S 18 26.506 9.341 6.272 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.722 10.975 5.639 1.00 0.00 H new ATOM 0 HG21 THR S 18 26.631 8.411 3.980 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.006 8.192 4.671 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.298 9.476 3.474 1.00 0.00 H new ATOM 273 N LYS S 19 23.884 8.894 7.330 1.00 0.00 N ATOM 274 CA LYS S 19 22.845 7.907 7.743 1.00 0.00 C ATOM 275 C LYS S 19 21.677 8.630 8.423 1.00 0.00 C ATOM 276 O LYS S 19 20.621 8.065 8.632 1.00 0.00 O ATOM 277 CB LYS S 19 23.550 6.978 8.730 1.00 0.00 C ATOM 278 CG LYS S 19 23.372 5.526 8.279 1.00 0.00 C ATOM 279 CD LYS S 19 24.414 4.646 8.973 1.00 0.00 C ATOM 280 CE LYS S 19 24.762 3.459 8.070 1.00 0.00 C ATOM 281 NZ LYS S 19 25.603 2.567 8.918 1.00 0.00 N ATOM 0 H LYS S 19 24.700 8.946 7.940 1.00 0.00 H new ATOM 0 HA LYS S 19 22.432 7.359 6.896 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.610 7.226 8.785 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.138 7.113 9.730 1.00 0.00 H new ATOM 0 HG2 LYS S 19 22.368 5.179 8.521 1.00 0.00 H new ATOM 0 HG3 LYS S 19 23.482 5.454 7.197 1.00 0.00 H new ATOM 0 HD2 LYS S 19 25.310 5.227 9.190 1.00 0.00 H new ATOM 0 HD3 LYS S 19 24.027 4.289 9.928 1.00 0.00 H new ATOM 0 HE2 LYS S 19 23.863 2.946 7.727 1.00 0.00 H new ATOM 0 HE3 LYS S 19 25.302 3.784 7.181 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 25.883 1.729 8.369 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 26.454 3.080 9.224 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 25.060 2.269 9.753 1.00 0.00 H new ATOM 295 N ARG S 20 21.859 9.876 8.772 1.00 0.00 N ATOM 296 CA ARG S 20 20.764 10.638 9.441 1.00 0.00 C ATOM 297 C ARG S 20 19.870 11.298 8.390 1.00 0.00 C ATOM 298 O ARG S 20 19.019 12.105 8.706 1.00 0.00 O ATOM 299 CB ARG S 20 21.483 11.710 10.268 1.00 0.00 C ATOM 300 CG ARG S 20 20.601 12.147 11.436 1.00 0.00 C ATOM 301 CD ARG S 20 21.145 13.457 12.014 1.00 0.00 C ATOM 302 NE ARG S 20 20.260 13.763 13.172 1.00 0.00 N ATOM 303 CZ ARG S 20 18.964 13.799 13.014 1.00 0.00 C ATOM 304 NH1 ARG S 20 18.205 12.962 13.664 1.00 0.00 N ATOM 305 NH2 ARG S 20 18.430 14.672 12.204 1.00 0.00 N ATOM 0 H ARG S 20 22.721 10.400 8.622 1.00 0.00 H new ATOM 0 HA ARG S 20 20.128 10.000 10.054 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.429 11.319 10.642 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.720 12.568 9.639 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.573 12.283 11.100 1.00 0.00 H new ATOM 0 HG3 ARG S 20 20.586 11.375 12.205 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.183 13.349 12.328 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.118 14.257 11.274 1.00 0.00 H new ATOM 0 HE ARG S 20 20.666 13.945 14.090 1.00 0.00 H new ATOM 0 HH11 ARG S 20 18.623 12.279 14.296 1.00 0.00 H new ATOM 0 HH12 ARG S 20 17.193 12.990 13.541 1.00 0.00 H new ATOM 0 HH21 ARG S 20 19.025 15.326 11.695 1.00 0.00 H new ATOM 0 HH22 ARG S 20 17.418 14.701 12.080 1.00 0.00 H new ATOM 319 N ASN S 21 20.073 10.985 7.139 1.00 0.00 N ATOM 320 CA ASN S 21 19.254 11.623 6.079 1.00 0.00 C ATOM 321 C ASN S 21 19.594 13.107 6.063 1.00 0.00 C ATOM 322 O ASN S 21 18.851 13.934 5.571 1.00 0.00 O ATOM 323 CB ASN S 21 17.799 11.398 6.492 1.00 0.00 C ATOM 324 CG ASN S 21 16.998 10.899 5.288 1.00 0.00 C ATOM 325 OD1 ASN S 21 16.326 11.669 4.630 1.00 0.00 O ATOM 326 ND2 ASN S 21 17.041 9.635 4.969 1.00 0.00 N ATOM 0 H ASN S 21 20.769 10.317 6.810 1.00 0.00 H new ATOM 0 HA ASN S 21 19.434 11.217 5.084 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.748 10.671 7.303 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.369 12.326 6.869 1.00 0.00 H new ATOM 0 HD21 ASN S 21 16.511 9.293 4.168 1.00 0.00 H new ATOM 0 HD22 ASN S 21 17.605 8.989 5.521 1.00 0.00 H new ATOM 333 N LEU S 22 20.725 13.439 6.621 1.00 0.00 N ATOM 334 CA LEU S 22 21.155 14.853 6.678 1.00 0.00 C ATOM 335 C LEU S 22 22.681 14.913 6.681 1.00 0.00 C ATOM 336 O LEU S 22 23.313 14.413 7.584 1.00 0.00 O ATOM 337 CB LEU S 22 20.590 15.365 8.007 1.00 0.00 C ATOM 338 CG LEU S 22 20.781 16.881 8.138 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.145 17.154 8.764 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.702 17.557 6.763 1.00 0.00 C ATOM 0 H LEU S 22 21.375 12.777 7.044 1.00 0.00 H new ATOM 0 HA LEU S 22 20.809 15.446 5.832 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.530 15.121 8.073 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.086 14.859 8.836 1.00 0.00 H new ATOM 0 HG LEU S 22 19.990 17.288 8.768 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.292 18.230 8.862 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.193 16.690 9.749 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.927 16.738 8.129 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.840 18.632 6.878 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.483 17.158 6.116 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.727 17.362 6.317 1.00 0.00 H new ATOM 352 N SER S 23 23.278 15.486 5.669 1.00 0.00 N ATOM 353 CA SER S 23 24.754 15.541 5.609 1.00 0.00 C ATOM 354 C SER S 23 25.317 16.737 6.378 1.00 0.00 C ATOM 355 O SER S 23 24.593 17.587 6.855 1.00 0.00 O ATOM 356 CB SER S 23 25.094 15.685 4.138 1.00 0.00 C ATOM 357 OG SER S 23 23.930 15.459 3.352 1.00 0.00 O ATOM 0 H SER S 23 22.797 15.919 4.881 1.00 0.00 H new ATOM 0 HA SER S 23 25.186 14.649 6.062 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.489 16.682 3.942 1.00 0.00 H new ATOM 0 HB3 SER S 23 25.873 14.974 3.864 1.00 0.00 H new ATOM 0 HG SER S 23 24.153 15.555 2.402 1.00 0.00 H new ATOM 363 N VAL S 24 26.616 16.805 6.483 1.00 0.00 N ATOM 364 CA VAL S 24 27.257 17.940 7.210 1.00 0.00 C ATOM 365 C VAL S 24 28.048 18.809 6.234 1.00 0.00 C ATOM 366 O VAL S 24 29.140 18.466 5.825 1.00 0.00 O ATOM 367 CB VAL S 24 28.203 17.325 8.256 1.00 0.00 C ATOM 368 CG1 VAL S 24 27.728 17.690 9.659 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.239 15.804 8.136 1.00 0.00 C ATOM 0 H VAL S 24 27.265 16.120 6.095 1.00 0.00 H new ATOM 0 HA VAL S 24 26.507 18.571 7.686 1.00 0.00 H new ATOM 0 HB VAL S 24 29.203 17.721 8.077 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.401 17.252 10.396 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.723 18.774 9.771 1.00 0.00 H new ATOM 0 HG13 VAL S 24 26.720 17.305 9.814 1.00 0.00 H new ATOM 0 HG21 VAL S 24 28.915 15.396 8.887 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.238 15.403 8.293 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.590 15.526 7.142 1.00 0.00 H new ATOM 412 N LYS S 28 35.165 21.618 9.835 1.00 0.00 N ATOM 413 CA LYS S 28 35.040 20.646 10.958 1.00 0.00 C ATOM 414 C LYS S 28 34.080 21.199 12.011 1.00 0.00 C ATOM 415 O LYS S 28 33.254 20.487 12.548 1.00 0.00 O ATOM 416 CB LYS S 28 36.448 20.510 11.533 1.00 0.00 C ATOM 417 CG LYS S 28 37.043 19.170 11.099 1.00 0.00 C ATOM 418 CD LYS S 28 36.718 18.101 12.144 1.00 0.00 C ATOM 419 CE LYS S 28 35.216 18.111 12.449 1.00 0.00 C ATOM 420 NZ LYS S 28 35.032 17.065 13.490 1.00 0.00 N ATOM 0 HA LYS S 28 34.646 19.683 10.633 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.076 21.330 11.185 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.417 20.572 12.621 1.00 0.00 H new ATOM 0 HG2 LYS S 28 36.640 18.879 10.129 1.00 0.00 H new ATOM 0 HG3 LYS S 28 38.123 19.261 10.981 1.00 0.00 H new ATOM 0 HD2 LYS S 28 37.017 17.119 11.778 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.285 18.287 13.056 1.00 0.00 H new ATOM 0 HE2 LYS S 28 34.892 19.088 12.808 1.00 0.00 H new ATOM 0 HE3 LYS S 28 34.630 17.889 11.557 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 34.048 17.079 13.826 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 35.246 16.131 13.086 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 35.673 17.252 14.287 1.00 0.00 H new ATOM 434 N ASN S 29 34.167 22.467 12.305 1.00 0.00 N ATOM 435 CA ASN S 29 33.238 23.044 13.312 1.00 0.00 C ATOM 436 C ASN S 29 31.820 23.027 12.754 1.00 0.00 C ATOM 437 O ASN S 29 30.890 22.665 13.434 1.00 0.00 O ATOM 438 CB ASN S 29 33.700 24.477 13.544 1.00 0.00 C ATOM 439 CG ASN S 29 35.211 24.498 13.788 1.00 0.00 C ATOM 440 OD1 ASN S 29 35.712 23.782 14.632 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.962 25.296 13.078 1.00 0.00 N ATOM 0 H ASN S 29 34.834 23.121 11.896 1.00 0.00 H new ATOM 0 HA ASN S 29 33.240 22.478 14.244 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.453 25.094 12.680 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.178 24.904 14.400 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.970 25.319 13.232 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.541 25.897 12.370 1.00 0.00 H new ATOM 448 N GLU S 30 31.647 23.400 11.516 1.00 0.00 N ATOM 449 CA GLU S 30 30.278 23.374 10.932 1.00 0.00 C ATOM 450 C GLU S 30 29.721 21.962 11.076 1.00 0.00 C ATOM 451 O GLU S 30 28.556 21.764 11.357 1.00 0.00 O ATOM 452 CB GLU S 30 30.457 23.743 9.462 1.00 0.00 C ATOM 453 CG GLU S 30 30.531 25.264 9.326 1.00 0.00 C ATOM 454 CD GLU S 30 29.233 25.786 8.708 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.751 25.164 7.775 1.00 0.00 O ATOM 456 OE2 GLU S 30 28.741 26.799 9.179 1.00 0.00 O ATOM 0 H GLU S 30 32.386 23.718 10.890 1.00 0.00 H new ATOM 0 HA GLU S 30 29.587 24.060 11.422 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.366 23.287 9.069 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.626 23.354 8.874 1.00 0.00 H new ATOM 0 HG2 GLU S 30 30.690 25.720 10.303 1.00 0.00 H new ATOM 0 HG3 GLU S 30 31.381 25.543 8.703 1.00 0.00 H new ATOM 463 N LEU S 31 30.563 20.977 10.919 1.00 0.00 N ATOM 464 CA LEU S 31 30.112 19.576 11.085 1.00 0.00 C ATOM 465 C LEU S 31 29.666 19.391 12.531 1.00 0.00 C ATOM 466 O LEU S 31 28.609 18.864 12.823 1.00 0.00 O ATOM 467 CB LEU S 31 31.373 18.745 10.817 1.00 0.00 C ATOM 468 CG LEU S 31 31.586 18.472 9.318 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.140 17.043 9.001 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.800 19.470 8.451 1.00 0.00 C ATOM 0 H LEU S 31 31.549 21.089 10.682 1.00 0.00 H new ATOM 0 HA LEU S 31 29.287 19.296 10.430 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.242 19.269 11.215 1.00 0.00 H new ATOM 0 HB3 LEU S 31 31.300 17.797 11.350 1.00 0.00 H new ATOM 0 HG LEU S 31 32.645 18.593 9.089 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.288 16.843 7.940 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.729 16.339 9.589 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.085 16.928 9.248 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.972 19.250 7.397 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.736 19.384 8.671 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.135 20.484 8.669 1.00 0.00 H new ATOM 482 N VAL S 32 30.484 19.845 13.434 1.00 0.00 N ATOM 483 CA VAL S 32 30.167 19.737 14.884 1.00 0.00 C ATOM 484 C VAL S 32 28.868 20.502 15.190 1.00 0.00 C ATOM 485 O VAL S 32 27.978 20.010 15.866 1.00 0.00 O ATOM 486 CB VAL S 32 31.415 20.371 15.545 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.056 21.543 16.472 1.00 0.00 C ATOM 488 CG2 VAL S 32 32.166 19.297 16.333 1.00 0.00 C ATOM 0 H VAL S 32 31.375 20.295 13.226 1.00 0.00 H new ATOM 0 HA VAL S 32 29.986 18.724 15.244 1.00 0.00 H new ATOM 0 HB VAL S 32 32.045 20.772 14.751 1.00 0.00 H new ATOM 0 HG11 VAL S 32 31.966 21.952 16.910 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.549 22.319 15.898 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.398 21.190 17.266 1.00 0.00 H new ATOM 0 HG21 VAL S 32 33.046 19.738 16.801 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.513 18.887 17.103 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.475 18.499 15.657 1.00 0.00 H new ATOM 498 N GLN S 33 28.750 21.692 14.674 1.00 0.00 N ATOM 499 CA GLN S 33 27.524 22.500 14.904 1.00 0.00 C ATOM 500 C GLN S 33 26.329 21.857 14.203 1.00 0.00 C ATOM 501 O GLN S 33 25.219 21.903 14.688 1.00 0.00 O ATOM 502 CB GLN S 33 27.830 23.867 14.292 1.00 0.00 C ATOM 503 CG GLN S 33 28.752 24.651 15.226 1.00 0.00 C ATOM 504 CD GLN S 33 28.754 26.126 14.819 1.00 0.00 C ATOM 505 OE1 GLN S 33 29.760 26.645 14.376 1.00 0.00 O ATOM 506 NE2 GLN S 33 27.661 26.827 14.950 1.00 0.00 N ATOM 0 H GLN S 33 29.459 22.143 14.096 1.00 0.00 H new ATOM 0 HA GLN S 33 27.271 22.573 15.962 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.302 23.743 13.318 1.00 0.00 H new ATOM 0 HB3 GLN S 33 26.905 24.420 14.130 1.00 0.00 H new ATOM 0 HG2 GLN S 33 28.416 24.548 16.258 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.764 24.248 15.179 1.00 0.00 H new ATOM 0 HE21 GLN S 33 26.817 26.391 15.322 1.00 0.00 H new ATOM 0 HE22 GLN S 33 27.651 27.811 14.681 1.00 0.00 H new ATOM 515 N ARG S 34 26.540 21.267 13.057 1.00 0.00 N ATOM 516 CA ARG S 34 25.395 20.643 12.341 1.00 0.00 C ATOM 517 C ARG S 34 24.860 19.445 13.130 1.00 0.00 C ATOM 518 O ARG S 34 23.665 19.286 13.275 1.00 0.00 O ATOM 519 CB ARG S 34 25.948 20.186 10.981 1.00 0.00 C ATOM 520 CG ARG S 34 25.028 19.106 10.392 1.00 0.00 C ATOM 521 CD ARG S 34 24.520 19.525 9.010 1.00 0.00 C ATOM 522 NE ARG S 34 24.093 20.944 9.165 1.00 0.00 N ATOM 523 CZ ARG S 34 22.846 21.226 9.424 1.00 0.00 C ATOM 524 NH1 ARG S 34 22.114 20.388 10.106 1.00 0.00 N ATOM 525 NH2 ARG S 34 22.330 22.348 9.001 1.00 0.00 N ATOM 0 H ARG S 34 27.445 21.191 12.592 1.00 0.00 H new ATOM 0 HA ARG S 34 24.568 21.343 12.222 1.00 0.00 H new ATOM 0 HB2 ARG S 34 26.014 21.034 10.299 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.958 19.793 11.100 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.568 18.162 10.316 1.00 0.00 H new ATOM 0 HG3 ARG S 34 24.183 18.937 11.060 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.302 19.429 8.257 1.00 0.00 H new ATOM 0 HD3 ARG S 34 23.689 18.897 8.688 1.00 0.00 H new ATOM 0 HE ARG S 34 24.776 21.695 9.069 1.00 0.00 H new ATOM 0 HH11 ARG S 34 22.517 19.511 10.437 1.00 0.00 H new ATOM 0 HH12 ARG S 34 21.139 20.610 10.308 1.00 0.00 H new ATOM 0 HH21 ARG S 34 22.902 23.004 8.468 1.00 0.00 H new ATOM 0 HH22 ARG S 34 21.355 22.569 9.203 1.00 0.00 H new ATOM 539 N LEU S 35 25.711 18.588 13.634 1.00 0.00 N ATOM 540 CA LEU S 35 25.163 17.421 14.383 1.00 0.00 C ATOM 541 C LEU S 35 24.549 17.889 15.701 1.00 0.00 C ATOM 542 O LEU S 35 23.459 17.499 16.064 1.00 0.00 O ATOM 543 CB LEU S 35 26.322 16.483 14.719 1.00 0.00 C ATOM 544 CG LEU S 35 27.198 16.210 13.509 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.428 15.420 13.952 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.405 15.386 12.518 1.00 0.00 C ATOM 0 H LEU S 35 26.727 18.642 13.563 1.00 0.00 H new ATOM 0 HA LEU S 35 24.406 16.924 13.776 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.926 16.922 15.513 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.928 15.542 15.102 1.00 0.00 H new ATOM 0 HG LEU S 35 27.512 17.147 13.050 1.00 0.00 H new ATOM 0 HD11 LEU S 35 29.062 15.220 13.088 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.987 15.999 14.687 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.113 14.476 14.397 1.00 0.00 H new ATOM 0 HD21 LEU S 35 27.020 15.180 11.642 1.00 0.00 H new ATOM 0 HD22 LEU S 35 26.108 14.445 12.982 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.515 15.938 12.216 1.00 0.00 H new ATOM 558 N ILE S 36 25.263 18.706 16.436 1.00 0.00 N ATOM 559 CA ILE S 36 24.739 19.174 17.754 1.00 0.00 C ATOM 560 C ILE S 36 23.547 20.116 17.564 1.00 0.00 C ATOM 561 O ILE S 36 22.543 20.000 18.239 1.00 0.00 O ATOM 562 CB ILE S 36 25.920 19.893 18.409 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.124 18.947 18.444 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.553 20.293 19.839 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.265 19.594 19.229 1.00 0.00 C ATOM 0 H ILE S 36 26.182 19.067 16.181 1.00 0.00 H new ATOM 0 HA ILE S 36 24.373 18.353 18.370 1.00 0.00 H new ATOM 0 HB ILE S 36 26.164 20.787 17.836 1.00 0.00 H new ATOM 0 HG12 ILE S 36 26.842 18.001 18.906 1.00 0.00 H new ATOM 0 HG13 ILE S 36 27.451 18.721 17.429 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.397 20.805 20.302 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.691 20.959 19.820 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.310 19.400 20.415 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.120 18.918 19.252 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.554 20.528 18.748 1.00 0.00 H new ATOM 0 HD13 ILE S 36 27.936 19.797 20.248 1.00 0.00 H new ATOM 577 N LYS S 37 23.640 21.040 16.652 1.00 0.00 N ATOM 578 CA LYS S 37 22.500 21.973 16.426 1.00 0.00 C ATOM 579 C LYS S 37 21.318 21.209 15.821 1.00 0.00 C ATOM 580 O LYS S 37 20.178 21.425 16.179 1.00 0.00 O ATOM 581 CB LYS S 37 23.028 23.017 15.441 1.00 0.00 C ATOM 582 CG LYS S 37 22.062 24.203 15.386 1.00 0.00 C ATOM 583 CD LYS S 37 21.853 24.624 13.930 1.00 0.00 C ATOM 584 CE LYS S 37 20.356 24.653 13.617 1.00 0.00 C ATOM 585 NZ LYS S 37 20.134 23.505 12.693 1.00 0.00 N ATOM 0 H LYS S 37 24.452 21.191 16.054 1.00 0.00 H new ATOM 0 HA LYS S 37 22.148 22.433 17.349 1.00 0.00 H new ATOM 0 HB2 LYS S 37 24.018 23.355 15.749 1.00 0.00 H new ATOM 0 HB3 LYS S 37 23.135 22.576 14.450 1.00 0.00 H new ATOM 0 HG2 LYS S 37 21.108 23.930 15.837 1.00 0.00 H new ATOM 0 HG3 LYS S 37 22.460 25.037 15.963 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.290 25.608 13.758 1.00 0.00 H new ATOM 0 HD3 LYS S 37 22.361 23.928 13.263 1.00 0.00 H new ATOM 0 HE2 LYS S 37 19.761 24.550 14.524 1.00 0.00 H new ATOM 0 HE3 LYS S 37 20.068 25.596 13.152 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 19.128 23.459 12.432 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 20.708 23.634 11.835 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 20.410 22.621 13.165 1.00 0.00 H new ATOM 599 N ASP S 38 21.586 20.315 14.909 1.00 0.00 N ATOM 600 CA ASP S 38 20.484 19.532 14.281 1.00 0.00 C ATOM 601 C ASP S 38 19.915 18.519 15.278 1.00 0.00 C ATOM 602 O ASP S 38 18.717 18.398 15.440 1.00 0.00 O ATOM 603 CB ASP S 38 21.135 18.811 13.100 1.00 0.00 C ATOM 604 CG ASP S 38 20.077 17.998 12.352 1.00 0.00 C ATOM 605 OD1 ASP S 38 19.387 17.226 12.997 1.00 0.00 O ATOM 606 OD2 ASP S 38 19.975 18.160 11.147 1.00 0.00 O ATOM 0 H ASP S 38 22.522 20.093 14.571 1.00 0.00 H new ATOM 0 HA ASP S 38 19.655 20.167 13.967 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.595 19.535 12.427 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.930 18.155 13.454 1.00 0.00 H new ATOM 611 N ASP S 39 20.766 17.787 15.947 1.00 0.00 N ATOM 612 CA ASP S 39 20.271 16.780 16.932 1.00 0.00 C ATOM 613 C ASP S 39 19.594 17.482 18.112 1.00 0.00 C ATOM 614 O ASP S 39 18.720 16.933 18.753 1.00 0.00 O ATOM 615 CB ASP S 39 21.521 16.028 17.397 1.00 0.00 C ATOM 616 CG ASP S 39 21.195 15.237 18.665 1.00 0.00 C ATOM 617 OD1 ASP S 39 21.128 15.846 19.719 1.00 0.00 O ATOM 618 OD2 ASP S 39 21.019 14.034 18.560 1.00 0.00 O ATOM 0 H ASP S 39 21.780 17.842 15.855 1.00 0.00 H new ATOM 0 HA ASP S 39 19.532 16.107 16.497 1.00 0.00 H new ATOM 0 HB2 ASP S 39 21.866 15.354 16.613 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.331 16.731 17.592 1.00 0.00 H new