USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 355 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 1 GLY N :NH3+ -131:sc= 0.0246 (180deg=0) USER MOD Single : S 2 SER OG : rot 180:sc= 0 USER MOD Single : S 5 TYR OH : rot 180:sc= 0 USER MOD Single : S 6 SER OG : rot 180:sc= 0.00638 USER MOD Single : S 7 SER OG : rot 180:sc= -0.0302 USER MOD Single : S 9 THR OG1 : rot 180:sc= -1.49 USER MOD Single : S 12 GLN : amide:sc= -28.8! C(o=-29!,f=-45!) USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot 54:sc= 1.05 USER MOD Single : S 19 LYS NZ :NH3+ -148:sc= 0.566 (180deg=0.114) USER MOD Single : S 21 ASN : amide:sc= -0.38 K(o=-0.38,f=-2.4!) USER MOD Single : S 23 SER OG : rot 180:sc= 0.157 USER MOD Single : S 28 LYS NZ :NH3+ 159:sc= -8.37! (180deg=-9.52!) USER MOD Single : S 29 ASN : amide:sc= 0.698 K(o=0.7,f=-4.7!) USER MOD Single : S 33 GLN : amide:sc= -0.0827 X(o=-0.083,f=0) USER MOD Single : S 37 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0788) USER MOD Single : S 42 SER OG : rot 89:sc= 0.521 USER MOD Single : S 43 LYS NZ :NH3+ 178:sc= 0.536 (180deg=0.533) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY S 1 24.508 17.815 24.329 1.00 0.00 N ATOM 2 CA GLY S 1 23.747 16.593 23.941 1.00 0.00 C ATOM 3 C GLY S 1 24.252 15.398 24.752 1.00 0.00 C ATOM 4 O GLY S 1 24.588 15.521 25.913 1.00 0.00 O ATOM 0 H1 GLY S 1 23.843 18.591 24.524 1.00 0.00 H new ATOM 0 H2 GLY S 1 25.070 17.618 25.182 1.00 0.00 H new ATOM 0 H3 GLY S 1 25.143 18.090 23.552 1.00 0.00 H new ATOM 0 HA2 GLY S 1 22.682 16.743 24.119 1.00 0.00 H new ATOM 0 HA3 GLY S 1 23.868 16.400 22.875 1.00 0.00 H new ATOM 10 N SER S 2 24.307 14.242 24.150 1.00 0.00 N ATOM 11 CA SER S 2 24.791 13.039 24.889 1.00 0.00 C ATOM 12 C SER S 2 26.246 12.742 24.515 1.00 0.00 C ATOM 13 O SER S 2 26.584 11.644 24.120 1.00 0.00 O ATOM 14 CB SER S 2 23.878 11.901 24.436 1.00 0.00 C ATOM 15 OG SER S 2 22.599 12.429 24.107 1.00 0.00 O ATOM 0 H SER S 2 24.038 14.077 23.180 1.00 0.00 H new ATOM 0 HA SER S 2 24.762 13.178 25.970 1.00 0.00 H new ATOM 0 HB2 SER S 2 24.309 11.395 23.572 1.00 0.00 H new ATOM 0 HB3 SER S 2 23.785 11.157 25.227 1.00 0.00 H new ATOM 0 HG SER S 2 22.011 11.702 23.814 1.00 0.00 H new ATOM 21 N ALA S 3 27.111 13.713 24.641 1.00 0.00 N ATOM 22 CA ALA S 3 28.543 13.486 24.295 1.00 0.00 C ATOM 23 C ALA S 3 28.655 12.684 22.996 1.00 0.00 C ATOM 24 O ALA S 3 29.016 11.524 23.001 1.00 0.00 O ATOM 25 CB ALA S 3 29.113 12.689 25.468 1.00 0.00 C ATOM 0 H ALA S 3 26.887 14.653 24.968 1.00 0.00 H new ATOM 0 HA ALA S 3 29.081 14.420 24.137 1.00 0.00 H new ATOM 0 HB1 ALA S 3 30.168 12.481 25.288 1.00 0.00 H new ATOM 0 HB2 ALA S 3 29.008 13.267 26.386 1.00 0.00 H new ATOM 0 HB3 ALA S 3 28.570 11.749 25.567 1.00 0.00 H new ATOM 31 N ASP S 4 28.351 13.293 21.882 1.00 0.00 N ATOM 32 CA ASP S 4 28.443 12.562 20.583 1.00 0.00 C ATOM 33 C ASP S 4 29.272 13.362 19.576 1.00 0.00 C ATOM 34 O ASP S 4 30.478 13.267 19.541 1.00 0.00 O ATOM 35 CB ASP S 4 27.002 12.392 20.077 1.00 0.00 C ATOM 36 CG ASP S 4 26.147 13.595 20.491 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.453 14.692 20.053 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.202 13.397 21.236 1.00 0.00 O ATOM 0 H ASP S 4 28.043 14.263 21.814 1.00 0.00 H new ATOM 0 HA ASP S 4 28.933 11.596 20.709 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.000 12.292 18.992 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.573 11.476 20.482 1.00 0.00 H new ATOM 43 N TYR S 5 28.622 14.130 18.748 1.00 0.00 N ATOM 44 CA TYR S 5 29.342 14.926 17.705 1.00 0.00 C ATOM 45 C TYR S 5 30.499 15.725 18.295 1.00 0.00 C ATOM 46 O TYR S 5 31.514 15.893 17.646 1.00 0.00 O ATOM 47 CB TYR S 5 28.285 15.875 17.157 1.00 0.00 C ATOM 48 CG TYR S 5 27.064 15.074 16.815 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.196 13.930 16.028 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.809 15.461 17.296 1.00 0.00 C ATOM 51 CE1 TYR S 5 26.067 13.166 15.711 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.679 14.697 16.981 1.00 0.00 C ATOM 53 CZ TYR S 5 24.808 13.549 16.188 1.00 0.00 C ATOM 54 OH TYR S 5 23.694 12.797 15.878 1.00 0.00 O ATOM 0 H TYR S 5 27.608 14.244 18.746 1.00 0.00 H new ATOM 0 HA TYR S 5 29.780 14.279 16.944 1.00 0.00 H new ATOM 0 HB2 TYR S 5 28.043 16.640 17.895 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.660 16.391 16.273 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.169 13.634 15.664 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.712 16.346 17.908 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.167 12.282 15.099 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.708 14.992 17.349 1.00 0.00 H new ATOM 0 HH TYR S 5 22.902 13.201 16.289 1.00 0.00 H new ATOM 64 N SER S 6 30.336 16.213 19.507 1.00 0.00 N ATOM 65 CA SER S 6 31.399 17.025 20.198 1.00 0.00 C ATOM 66 C SER S 6 32.600 17.301 19.283 1.00 0.00 C ATOM 67 O SER S 6 32.797 18.407 18.822 1.00 0.00 O ATOM 68 CB SER S 6 31.827 16.176 21.394 1.00 0.00 C ATOM 69 OG SER S 6 30.827 15.203 21.663 1.00 0.00 O ATOM 0 H SER S 6 29.489 16.079 20.060 1.00 0.00 H new ATOM 0 HA SER S 6 31.018 18.004 20.489 1.00 0.00 H new ATOM 0 HB2 SER S 6 32.779 15.687 21.185 1.00 0.00 H new ATOM 0 HB3 SER S 6 31.979 16.809 22.268 1.00 0.00 H new ATOM 0 HG SER S 6 31.100 14.656 22.429 1.00 0.00 H new ATOM 75 N SER S 7 33.398 16.301 19.009 1.00 0.00 N ATOM 76 CA SER S 7 34.574 16.513 18.116 1.00 0.00 C ATOM 77 C SER S 7 34.926 15.225 17.362 1.00 0.00 C ATOM 78 O SER S 7 36.034 14.734 17.450 1.00 0.00 O ATOM 79 CB SER S 7 35.720 16.915 19.047 1.00 0.00 C ATOM 80 OG SER S 7 35.279 16.864 20.397 1.00 0.00 O ATOM 0 H SER S 7 33.286 15.351 19.364 1.00 0.00 H new ATOM 0 HA SER S 7 34.373 17.273 17.361 1.00 0.00 H new ATOM 0 HB2 SER S 7 36.568 16.245 18.906 1.00 0.00 H new ATOM 0 HB3 SER S 7 36.063 17.921 18.804 1.00 0.00 H new ATOM 0 HG SER S 7 36.015 17.120 20.991 1.00 0.00 H new ATOM 86 N LEU S 8 34.006 14.673 16.610 1.00 0.00 N ATOM 87 CA LEU S 8 34.333 13.417 15.851 1.00 0.00 C ATOM 88 C LEU S 8 35.157 13.778 14.611 1.00 0.00 C ATOM 89 O LEU S 8 35.476 14.929 14.384 1.00 0.00 O ATOM 90 CB LEU S 8 32.995 12.766 15.423 1.00 0.00 C ATOM 91 CG LEU S 8 31.845 13.175 16.344 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.664 12.228 16.133 1.00 0.00 C ATOM 93 CD2 LEU S 8 32.295 13.084 17.807 1.00 0.00 C ATOM 0 H LEU S 8 33.057 15.027 16.487 1.00 0.00 H new ATOM 0 HA LEU S 8 34.910 12.727 16.467 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.761 13.056 14.399 1.00 0.00 H new ATOM 0 HB3 LEU S 8 33.099 11.681 15.432 1.00 0.00 H new ATOM 0 HG LEU S 8 31.550 14.199 16.113 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.843 12.518 16.789 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.335 12.282 15.095 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.970 11.208 16.364 1.00 0.00 H new ATOM 0 HD21 LEU S 8 31.472 13.376 18.460 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.591 12.060 18.033 1.00 0.00 H new ATOM 0 HD23 LEU S 8 33.142 13.751 17.969 1.00 0.00 H new ATOM 105 N THR S 9 35.488 12.813 13.797 1.00 0.00 N ATOM 106 CA THR S 9 36.271 13.116 12.563 1.00 0.00 C ATOM 107 C THR S 9 35.319 13.620 11.474 1.00 0.00 C ATOM 108 O THR S 9 34.253 13.079 11.274 1.00 0.00 O ATOM 109 CB THR S 9 36.906 11.787 12.155 1.00 0.00 C ATOM 110 OG1 THR S 9 35.896 10.794 12.048 1.00 0.00 O ATOM 111 CG2 THR S 9 37.931 11.363 13.207 1.00 0.00 C ATOM 0 H THR S 9 35.251 11.830 13.932 1.00 0.00 H new ATOM 0 HA THR S 9 37.027 13.885 12.719 1.00 0.00 H new ATOM 0 HB THR S 9 37.405 11.904 11.193 1.00 0.00 H new ATOM 0 HG1 THR S 9 36.302 9.942 11.785 1.00 0.00 H new ATOM 0 HG21 THR S 9 38.382 10.415 12.914 1.00 0.00 H new ATOM 0 HG22 THR S 9 38.706 12.125 13.287 1.00 0.00 H new ATOM 0 HG23 THR S 9 37.436 11.246 14.171 1.00 0.00 H new ATOM 119 N VAL S 10 35.678 14.644 10.762 1.00 0.00 N ATOM 120 CA VAL S 10 34.757 15.153 9.719 1.00 0.00 C ATOM 121 C VAL S 10 34.248 13.991 8.862 1.00 0.00 C ATOM 122 O VAL S 10 33.135 14.010 8.367 1.00 0.00 O ATOM 123 CB VAL S 10 35.609 16.111 8.891 1.00 0.00 C ATOM 124 CG1 VAL S 10 36.887 15.403 8.442 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.818 16.558 7.667 1.00 0.00 C ATOM 0 H VAL S 10 36.561 15.147 10.855 1.00 0.00 H new ATOM 0 HA VAL S 10 33.877 15.646 10.133 1.00 0.00 H new ATOM 0 HB VAL S 10 35.872 16.980 9.495 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.494 16.089 7.851 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.451 15.081 9.317 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.628 14.534 7.837 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.423 17.243 7.073 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.557 15.688 7.065 1.00 0.00 H new ATOM 0 HG23 VAL S 10 33.907 17.064 7.987 1.00 0.00 H new ATOM 135 N VAL S 11 35.040 12.968 8.703 1.00 0.00 N ATOM 136 CA VAL S 11 34.584 11.804 7.895 1.00 0.00 C ATOM 137 C VAL S 11 33.464 11.058 8.637 1.00 0.00 C ATOM 138 O VAL S 11 32.437 10.736 8.067 1.00 0.00 O ATOM 139 CB VAL S 11 35.834 10.926 7.745 1.00 0.00 C ATOM 140 CG1 VAL S 11 35.438 9.451 7.615 1.00 0.00 C ATOM 141 CG2 VAL S 11 36.604 11.355 6.494 1.00 0.00 C ATOM 0 H VAL S 11 35.978 12.888 9.095 1.00 0.00 H new ATOM 0 HA VAL S 11 34.175 12.092 6.926 1.00 0.00 H new ATOM 0 HB VAL S 11 36.460 11.047 8.629 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.335 8.841 7.509 1.00 0.00 H new ATOM 0 HG12 VAL S 11 34.892 9.141 8.506 1.00 0.00 H new ATOM 0 HG13 VAL S 11 34.805 9.320 6.737 1.00 0.00 H new ATOM 0 HG21 VAL S 11 37.493 10.734 6.383 1.00 0.00 H new ATOM 0 HG22 VAL S 11 35.968 11.237 5.617 1.00 0.00 H new ATOM 0 HG23 VAL S 11 36.901 12.399 6.590 1.00 0.00 H new ATOM 151 N GLN S 12 33.641 10.785 9.903 1.00 0.00 N ATOM 152 CA GLN S 12 32.569 10.068 10.639 1.00 0.00 C ATOM 153 C GLN S 12 31.385 11.011 10.886 1.00 0.00 C ATOM 154 O GLN S 12 30.245 10.612 10.758 1.00 0.00 O ATOM 155 CB GLN S 12 33.214 9.574 11.935 1.00 0.00 C ATOM 156 CG GLN S 12 33.257 10.697 12.960 1.00 0.00 C ATOM 157 CD GLN S 12 31.908 10.781 13.668 1.00 0.00 C ATOM 158 OE1 GLN S 12 31.283 11.818 13.678 1.00 0.00 O ATOM 159 NE2 GLN S 12 31.431 9.724 14.264 1.00 0.00 N ATOM 0 H GLN S 12 34.469 11.024 10.449 1.00 0.00 H new ATOM 0 HA GLN S 12 32.164 9.224 10.081 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.650 8.730 12.332 1.00 0.00 H new ATOM 0 HB3 GLN S 12 34.224 9.216 11.734 1.00 0.00 H new ATOM 0 HG2 GLN S 12 34.051 10.514 13.684 1.00 0.00 H new ATOM 0 HG3 GLN S 12 33.484 11.644 12.470 1.00 0.00 H new ATOM 0 HE21 GLN S 12 31.959 8.851 14.254 1.00 0.00 H new ATOM 0 HE22 GLN S 12 30.530 9.770 14.740 1.00 0.00 H new ATOM 168 N LEU S 13 31.623 12.272 11.181 1.00 0.00 N ATOM 169 CA LEU S 13 30.465 13.197 11.366 1.00 0.00 C ATOM 170 C LEU S 13 29.664 13.142 10.067 1.00 0.00 C ATOM 171 O LEU S 13 28.443 13.086 10.057 1.00 0.00 O ATOM 172 CB LEU S 13 31.057 14.601 11.587 1.00 0.00 C ATOM 173 CG LEU S 13 31.628 14.733 12.998 1.00 0.00 C ATOM 174 CD1 LEU S 13 33.152 14.778 12.912 1.00 0.00 C ATOM 175 CD2 LEU S 13 31.140 16.031 13.641 1.00 0.00 C ATOM 0 H LEU S 13 32.547 12.688 11.298 1.00 0.00 H new ATOM 0 HA LEU S 13 29.822 12.937 12.207 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.841 14.790 10.853 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.285 15.355 11.430 1.00 0.00 H new ATOM 0 HG LEU S 13 31.301 13.883 13.598 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.570 14.872 13.914 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.518 13.861 12.451 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.457 15.633 12.309 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.552 16.116 14.646 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.468 16.880 13.041 1.00 0.00 H new ATOM 0 HD23 LEU S 13 30.051 16.024 13.695 1.00 0.00 H new ATOM 187 N LYS S 14 30.360 13.094 8.963 1.00 0.00 N ATOM 188 CA LYS S 14 29.663 12.970 7.661 1.00 0.00 C ATOM 189 C LYS S 14 29.009 11.592 7.614 1.00 0.00 C ATOM 190 O LYS S 14 27.973 11.402 7.011 1.00 0.00 O ATOM 191 CB LYS S 14 30.758 13.099 6.601 1.00 0.00 C ATOM 192 CG LYS S 14 30.260 12.519 5.275 1.00 0.00 C ATOM 193 CD LYS S 14 30.955 11.183 5.009 1.00 0.00 C ATOM 194 CE LYS S 14 30.580 10.681 3.614 1.00 0.00 C ATOM 195 NZ LYS S 14 31.835 10.095 3.065 1.00 0.00 N ATOM 0 H LYS S 14 31.378 13.135 8.911 1.00 0.00 H new ATOM 0 HA LYS S 14 28.889 13.721 7.503 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.031 14.146 6.472 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.656 12.573 6.925 1.00 0.00 H new ATOM 0 HG2 LYS S 14 29.180 12.378 5.310 1.00 0.00 H new ATOM 0 HG3 LYS S 14 30.464 13.215 4.462 1.00 0.00 H new ATOM 0 HD2 LYS S 14 32.036 11.302 5.086 1.00 0.00 H new ATOM 0 HD3 LYS S 14 30.660 10.452 5.762 1.00 0.00 H new ATOM 0 HE2 LYS S 14 29.785 9.937 3.663 1.00 0.00 H new ATOM 0 HE3 LYS S 14 30.217 11.495 2.986 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 31.657 9.729 2.108 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 32.571 10.828 3.024 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 32.153 9.319 3.679 1.00 0.00 H new ATOM 209 N ASP S 15 29.611 10.624 8.262 1.00 0.00 N ATOM 210 CA ASP S 15 29.019 9.257 8.268 1.00 0.00 C ATOM 211 C ASP S 15 27.706 9.250 9.062 1.00 0.00 C ATOM 212 O ASP S 15 26.695 8.769 8.587 1.00 0.00 O ATOM 213 CB ASP S 15 30.064 8.376 8.952 1.00 0.00 C ATOM 214 CG ASP S 15 29.702 6.903 8.748 1.00 0.00 C ATOM 215 OD1 ASP S 15 28.664 6.644 8.163 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.470 6.060 9.181 1.00 0.00 O ATOM 0 H ASP S 15 30.482 10.724 8.783 1.00 0.00 H new ATOM 0 HA ASP S 15 28.783 8.905 7.264 1.00 0.00 H new ATOM 0 HB2 ASP S 15 31.052 8.579 8.540 1.00 0.00 H new ATOM 0 HB3 ASP S 15 30.109 8.606 10.016 1.00 0.00 H new ATOM 221 N LEU S 16 27.694 9.784 10.264 1.00 0.00 N ATOM 222 CA LEU S 16 26.416 9.782 11.028 1.00 0.00 C ATOM 223 C LEU S 16 25.357 10.572 10.254 1.00 0.00 C ATOM 224 O LEU S 16 24.225 10.142 10.126 1.00 0.00 O ATOM 225 CB LEU S 16 26.661 10.419 12.418 1.00 0.00 C ATOM 226 CG LEU S 16 27.792 11.453 12.432 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.268 12.758 13.024 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.925 10.946 13.325 1.00 0.00 C ATOM 0 H LEU S 16 28.494 10.209 10.733 1.00 0.00 H new ATOM 0 HA LEU S 16 26.059 8.761 11.161 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.741 10.896 12.757 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.893 9.630 13.133 1.00 0.00 H new ATOM 0 HG LEU S 16 28.151 11.612 11.415 1.00 0.00 H new ATOM 0 HD11 LEU S 16 28.068 13.499 13.037 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.442 13.127 12.417 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.920 12.582 14.042 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.733 11.678 13.339 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.551 10.799 14.338 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.300 9.999 12.935 1.00 0.00 H new ATOM 240 N LEU S 17 25.703 11.713 9.716 1.00 0.00 N ATOM 241 CA LEU S 17 24.690 12.487 8.950 1.00 0.00 C ATOM 242 C LEU S 17 24.363 11.774 7.644 1.00 0.00 C ATOM 243 O LEU S 17 23.236 11.798 7.184 1.00 0.00 O ATOM 244 CB LEU S 17 25.322 13.854 8.715 1.00 0.00 C ATOM 245 CG LEU S 17 24.957 14.781 9.876 1.00 0.00 C ATOM 246 CD1 LEU S 17 25.218 16.225 9.494 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.492 14.638 10.287 1.00 0.00 C ATOM 0 H LEU S 17 26.630 12.135 9.774 1.00 0.00 H new ATOM 0 HA LEU S 17 23.744 12.585 9.483 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.405 13.759 8.636 1.00 0.00 H new ATOM 0 HB3 LEU S 17 24.969 14.274 7.773 1.00 0.00 H new ATOM 0 HG LEU S 17 25.581 14.493 10.722 1.00 0.00 H new ATOM 0 HD11 LEU S 17 24.954 16.875 10.328 1.00 0.00 H new ATOM 0 HD12 LEU S 17 26.273 16.353 9.254 1.00 0.00 H new ATOM 0 HD13 LEU S 17 24.614 16.486 8.625 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.278 15.315 11.114 1.00 0.00 H new ATOM 0 HD22 LEU S 17 22.851 14.885 9.441 1.00 0.00 H new ATOM 0 HD23 LEU S 17 23.300 13.611 10.599 1.00 0.00 H new ATOM 259 N THR S 18 25.315 11.107 7.056 1.00 0.00 N ATOM 260 CA THR S 18 25.003 10.368 5.808 1.00 0.00 C ATOM 261 C THR S 18 23.896 9.373 6.143 1.00 0.00 C ATOM 262 O THR S 18 22.939 9.209 5.412 1.00 0.00 O ATOM 263 CB THR S 18 26.294 9.644 5.425 1.00 0.00 C ATOM 264 OG1 THR S 18 27.212 10.578 4.872 1.00 0.00 O ATOM 265 CG2 THR S 18 25.987 8.556 4.396 1.00 0.00 C ATOM 0 H THR S 18 26.280 11.043 7.380 1.00 0.00 H new ATOM 0 HA THR S 18 24.670 11.003 4.988 1.00 0.00 H new ATOM 0 HB THR S 18 26.731 9.186 6.312 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.337 11.323 5.497 1.00 0.00 H new ATOM 0 HG21 THR S 18 26.909 8.041 4.125 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.284 7.840 4.822 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.549 9.009 3.507 1.00 0.00 H new ATOM 273 N LYS S 19 24.008 8.737 7.281 1.00 0.00 N ATOM 274 CA LYS S 19 22.954 7.783 7.716 1.00 0.00 C ATOM 275 C LYS S 19 21.769 8.570 8.286 1.00 0.00 C ATOM 276 O LYS S 19 20.676 8.059 8.427 1.00 0.00 O ATOM 277 CB LYS S 19 23.609 6.930 8.804 1.00 0.00 C ATOM 278 CG LYS S 19 23.832 5.512 8.277 1.00 0.00 C ATOM 279 CD LYS S 19 25.329 5.276 8.067 1.00 0.00 C ATOM 280 CE LYS S 19 25.780 4.075 8.902 1.00 0.00 C ATOM 281 NZ LYS S 19 27.082 4.489 9.496 1.00 0.00 N ATOM 0 H LYS S 19 24.790 8.841 7.928 1.00 0.00 H new ATOM 0 HA LYS S 19 22.578 7.166 6.900 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.559 7.371 9.104 1.00 0.00 H new ATOM 0 HB3 LYS S 19 22.976 6.904 9.691 1.00 0.00 H new ATOM 0 HG2 LYS S 19 23.434 4.783 8.983 1.00 0.00 H new ATOM 0 HG3 LYS S 19 23.296 5.373 7.338 1.00 0.00 H new ATOM 0 HD2 LYS S 19 25.535 5.096 7.012 1.00 0.00 H new ATOM 0 HD3 LYS S 19 25.892 6.164 8.355 1.00 0.00 H new ATOM 0 HE2 LYS S 19 25.051 3.836 9.676 1.00 0.00 H new ATOM 0 HE3 LYS S 19 25.893 3.184 8.284 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 27.695 3.656 9.603 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 27.544 5.181 8.872 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 26.917 4.919 10.428 1.00 0.00 H new ATOM 295 N ARG S 20 21.988 9.819 8.620 1.00 0.00 N ATOM 296 CA ARG S 20 20.886 10.653 9.187 1.00 0.00 C ATOM 297 C ARG S 20 20.078 11.306 8.063 1.00 0.00 C ATOM 298 O ARG S 20 19.110 11.996 8.306 1.00 0.00 O ATOM 299 CB ARG S 20 21.593 11.736 10.017 1.00 0.00 C ATOM 300 CG ARG S 20 20.776 12.038 11.275 1.00 0.00 C ATOM 301 CD ARG S 20 21.213 13.387 11.852 1.00 0.00 C ATOM 302 NE ARG S 20 20.122 13.774 12.789 1.00 0.00 N ATOM 303 CZ ARG S 20 19.799 12.985 13.776 1.00 0.00 C ATOM 304 NH1 ARG S 20 20.703 12.619 14.643 1.00 0.00 N ATOM 305 NH2 ARG S 20 18.571 12.561 13.897 1.00 0.00 N ATOM 0 H ARG S 20 22.884 10.296 8.524 1.00 0.00 H new ATOM 0 HA ARG S 20 20.192 10.059 9.782 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.593 11.401 10.293 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.713 12.642 9.423 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.713 12.060 11.035 1.00 0.00 H new ATOM 0 HG3 ARG S 20 20.920 11.250 12.014 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.168 13.304 12.370 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.341 14.131 11.065 1.00 0.00 H new ATOM 0 HE ARG S 20 19.627 14.656 12.659 1.00 0.00 H new ATOM 0 HH11 ARG S 20 21.663 12.950 14.549 1.00 0.00 H new ATOM 0 HH12 ARG S 20 20.449 12.002 15.415 1.00 0.00 H new ATOM 0 HH21 ARG S 20 17.864 12.847 13.220 1.00 0.00 H new ATOM 0 HH22 ARG S 20 18.318 11.944 14.669 1.00 0.00 H new ATOM 319 N ASN S 21 20.479 11.117 6.834 1.00 0.00 N ATOM 320 CA ASN S 21 19.739 11.756 5.714 1.00 0.00 C ATOM 321 C ASN S 21 19.924 13.260 5.836 1.00 0.00 C ATOM 322 O ASN S 21 19.129 14.047 5.364 1.00 0.00 O ATOM 323 CB ASN S 21 18.274 11.367 5.918 1.00 0.00 C ATOM 324 CG ASN S 21 17.773 10.599 4.694 1.00 0.00 C ATOM 325 OD1 ASN S 21 18.335 10.707 3.622 1.00 0.00 O ATOM 326 ND2 ASN S 21 16.731 9.821 4.808 1.00 0.00 N ATOM 0 H ASN S 21 21.282 10.551 6.561 1.00 0.00 H new ATOM 0 HA ASN S 21 20.084 11.445 4.728 1.00 0.00 H new ATOM 0 HB2 ASN S 21 18.171 10.753 6.813 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.668 12.260 6.073 1.00 0.00 H new ATOM 0 HD21 ASN S 21 16.389 9.304 3.998 1.00 0.00 H new ATOM 0 HD22 ASN S 21 16.259 9.730 5.707 1.00 0.00 H new ATOM 333 N LEU S 22 20.977 13.652 6.495 1.00 0.00 N ATOM 334 CA LEU S 22 21.245 15.094 6.695 1.00 0.00 C ATOM 335 C LEU S 22 22.757 15.325 6.719 1.00 0.00 C ATOM 336 O LEU S 22 23.355 15.409 7.763 1.00 0.00 O ATOM 337 CB LEU S 22 20.619 15.396 8.062 1.00 0.00 C ATOM 338 CG LEU S 22 20.639 16.901 8.348 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.025 17.288 8.856 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.323 17.684 7.070 1.00 0.00 C ATOM 0 H LEU S 22 21.668 13.025 6.906 1.00 0.00 H new ATOM 0 HA LEU S 22 20.839 15.731 5.909 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.593 15.030 8.086 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.165 14.866 8.842 1.00 0.00 H new ATOM 0 HG LEU S 22 19.886 17.139 9.100 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.051 18.358 9.063 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.245 16.736 9.770 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.771 17.047 8.098 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.340 18.753 7.284 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.069 17.455 6.309 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.335 17.403 6.706 1.00 0.00 H new ATOM 352 N SER S 23 23.383 15.403 5.577 1.00 0.00 N ATOM 353 CA SER S 23 24.857 15.596 5.548 1.00 0.00 C ATOM 354 C SER S 23 25.285 16.678 6.526 1.00 0.00 C ATOM 355 O SER S 23 24.476 17.303 7.161 1.00 0.00 O ATOM 356 CB SER S 23 25.193 16.020 4.132 1.00 0.00 C ATOM 357 OG SER S 23 24.101 15.715 3.274 1.00 0.00 O ATOM 0 H SER S 23 22.935 15.341 4.663 1.00 0.00 H new ATOM 0 HA SER S 23 25.375 14.681 5.836 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.406 17.089 4.102 1.00 0.00 H new ATOM 0 HB3 SER S 23 26.092 15.506 3.791 1.00 0.00 H new ATOM 0 HG SER S 23 24.317 15.991 2.359 1.00 0.00 H new ATOM 363 N VAL S 24 26.558 16.907 6.645 1.00 0.00 N ATOM 364 CA VAL S 24 27.028 17.955 7.599 1.00 0.00 C ATOM 365 C VAL S 24 27.464 19.215 6.851 1.00 0.00 C ATOM 366 O VAL S 24 27.838 19.170 5.697 1.00 0.00 O ATOM 367 CB VAL S 24 28.214 17.363 8.379 1.00 0.00 C ATOM 368 CG1 VAL S 24 27.818 17.176 9.841 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.640 16.010 7.811 1.00 0.00 C ATOM 0 H VAL S 24 27.292 16.421 6.130 1.00 0.00 H new ATOM 0 HA VAL S 24 26.222 18.241 8.274 1.00 0.00 H new ATOM 0 HB VAL S 24 29.050 18.056 8.291 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.658 16.756 10.395 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.546 18.140 10.270 1.00 0.00 H new ATOM 0 HG13 VAL S 24 26.967 16.498 9.904 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.480 15.622 8.387 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.806 15.311 7.871 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.939 16.130 6.770 1.00 0.00 H new ATOM 379 N GLY S 25 27.410 20.340 7.512 1.00 0.00 N ATOM 380 CA GLY S 25 27.815 21.628 6.870 1.00 0.00 C ATOM 381 C GLY S 25 29.042 21.424 5.980 1.00 0.00 C ATOM 382 O GLY S 25 28.938 21.009 4.842 1.00 0.00 O ATOM 0 H GLY S 25 27.099 20.424 8.480 1.00 0.00 H new ATOM 0 HA2 GLY S 25 26.989 22.020 6.276 1.00 0.00 H new ATOM 0 HA3 GLY S 25 28.035 22.370 7.638 1.00 0.00 H new ATOM 386 N GLY S 26 30.201 21.732 6.485 1.00 0.00 N ATOM 387 CA GLY S 26 31.438 21.573 5.666 1.00 0.00 C ATOM 388 C GLY S 26 32.665 21.434 6.574 1.00 0.00 C ATOM 389 O GLY S 26 33.138 20.343 6.824 1.00 0.00 O ATOM 0 H GLY S 26 30.348 22.087 7.430 1.00 0.00 H new ATOM 0 HA2 GLY S 26 31.349 20.694 5.027 1.00 0.00 H new ATOM 0 HA3 GLY S 26 31.560 22.434 5.008 1.00 0.00 H new ATOM 393 N LEU S 27 33.198 22.528 7.054 1.00 0.00 N ATOM 394 CA LEU S 27 34.410 22.442 7.927 1.00 0.00 C ATOM 395 C LEU S 27 34.109 21.663 9.211 1.00 0.00 C ATOM 396 O LEU S 27 32.971 21.383 9.537 1.00 0.00 O ATOM 397 CB LEU S 27 34.800 23.889 8.248 1.00 0.00 C ATOM 398 CG LEU S 27 33.559 24.701 8.608 1.00 0.00 C ATOM 399 CD1 LEU S 27 33.791 25.424 9.936 1.00 0.00 C ATOM 400 CD2 LEU S 27 33.296 25.729 7.506 1.00 0.00 C ATOM 0 H LEU S 27 32.851 23.471 6.882 1.00 0.00 H new ATOM 0 HA LEU S 27 35.220 21.911 7.427 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.509 23.907 9.076 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.301 24.337 7.390 1.00 0.00 H new ATOM 0 HG LEU S 27 32.700 24.037 8.703 1.00 0.00 H new ATOM 0 HD11 LEU S 27 32.905 26.004 10.194 1.00 0.00 H new ATOM 0 HD12 LEU S 27 33.986 24.692 10.720 1.00 0.00 H new ATOM 0 HD13 LEU S 27 34.647 26.092 9.842 1.00 0.00 H new ATOM 0 HD21 LEU S 27 32.410 26.313 7.757 1.00 0.00 H new ATOM 0 HD22 LEU S 27 34.155 26.394 7.416 1.00 0.00 H new ATOM 0 HD23 LEU S 27 33.135 25.214 6.559 1.00 0.00 H new ATOM 412 N LYS S 28 35.134 21.299 9.934 1.00 0.00 N ATOM 413 CA LYS S 28 34.936 20.521 11.190 1.00 0.00 C ATOM 414 C LYS S 28 33.920 21.202 12.111 1.00 0.00 C ATOM 415 O LYS S 28 33.033 20.563 12.640 1.00 0.00 O ATOM 416 CB LYS S 28 36.313 20.481 11.852 1.00 0.00 C ATOM 417 CG LYS S 28 36.320 19.414 12.950 1.00 0.00 C ATOM 418 CD LYS S 28 36.102 18.036 12.324 1.00 0.00 C ATOM 419 CE LYS S 28 34.883 17.368 12.965 1.00 0.00 C ATOM 420 NZ LYS S 28 33.716 17.910 12.218 1.00 0.00 N ATOM 0 H LYS S 28 36.106 21.509 9.706 1.00 0.00 H new ATOM 0 HA LYS S 28 34.544 19.525 10.987 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.079 20.259 11.109 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.553 21.456 12.276 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.269 19.435 13.487 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.537 19.622 13.679 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.952 18.133 11.249 1.00 0.00 H new ATOM 0 HD3 LYS S 28 36.987 17.416 12.468 1.00 0.00 H new ATOM 0 HE2 LYS S 28 34.937 16.283 12.881 1.00 0.00 H new ATOM 0 HE3 LYS S 28 34.816 17.603 14.027 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 32.904 17.271 12.332 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 33.472 18.850 12.590 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 33.956 17.989 11.209 1.00 0.00 H new ATOM 434 N ASN S 29 34.038 22.485 12.322 1.00 0.00 N ATOM 435 CA ASN S 29 33.063 23.162 13.226 1.00 0.00 C ATOM 436 C ASN S 29 31.657 23.100 12.631 1.00 0.00 C ATOM 437 O ASN S 29 30.705 22.821 13.322 1.00 0.00 O ATOM 438 CB ASN S 29 33.531 24.608 13.355 1.00 0.00 C ATOM 439 CG ASN S 29 35.051 24.646 13.524 1.00 0.00 C ATOM 440 OD1 ASN S 29 35.784 24.488 12.567 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.561 24.850 14.708 1.00 0.00 N ATOM 0 H ASN S 29 34.755 23.086 11.915 1.00 0.00 H new ATOM 0 HA ASN S 29 33.020 22.676 14.201 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.240 25.175 12.471 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.049 25.081 14.210 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.573 24.877 14.830 1.00 0.00 H new ATOM 0 HD22 ASN S 29 34.947 24.983 15.512 1.00 0.00 H new ATOM 448 N GLU S 30 31.511 23.341 11.356 1.00 0.00 N ATOM 449 CA GLU S 30 30.145 23.267 10.761 1.00 0.00 C ATOM 450 C GLU S 30 29.566 21.884 11.045 1.00 0.00 C ATOM 451 O GLU S 30 28.398 21.735 11.341 1.00 0.00 O ATOM 452 CB GLU S 30 30.331 23.477 9.260 1.00 0.00 C ATOM 453 CG GLU S 30 30.459 24.973 8.967 1.00 0.00 C ATOM 454 CD GLU S 30 29.178 25.688 9.397 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.228 25.674 8.629 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.167 26.240 10.484 1.00 0.00 O ATOM 0 H GLU S 30 32.263 23.582 10.710 1.00 0.00 H new ATOM 0 HA GLU S 30 29.464 24.011 11.173 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.221 22.951 8.916 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.484 23.060 8.716 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.315 25.387 9.499 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.638 25.132 7.904 1.00 0.00 H new ATOM 463 N LEU S 31 30.388 20.872 10.981 1.00 0.00 N ATOM 464 CA LEU S 31 29.907 19.500 11.272 1.00 0.00 C ATOM 465 C LEU S 31 29.491 19.427 12.739 1.00 0.00 C ATOM 466 O LEU S 31 28.430 18.944 13.079 1.00 0.00 O ATOM 467 CB LEU S 31 31.135 18.622 11.017 1.00 0.00 C ATOM 468 CG LEU S 31 31.447 18.492 9.512 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.013 17.109 9.023 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.728 19.578 8.689 1.00 0.00 C ATOM 0 H LEU S 31 31.376 20.941 10.738 1.00 0.00 H new ATOM 0 HA LEU S 31 29.050 19.195 10.672 1.00 0.00 H new ATOM 0 HB2 LEU S 31 31.997 19.046 11.531 1.00 0.00 H new ATOM 0 HB3 LEU S 31 30.967 17.631 11.440 1.00 0.00 H new ATOM 0 HG LEU S 31 32.521 18.621 9.375 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.232 17.014 7.960 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.555 16.341 9.575 1.00 0.00 H new ATOM 0 HD13 LEU S 31 29.942 16.985 9.185 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.971 19.455 7.634 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.651 19.485 8.826 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.053 20.563 9.024 1.00 0.00 H new ATOM 482 N VAL S 32 30.323 19.926 13.605 1.00 0.00 N ATOM 483 CA VAL S 32 29.996 19.920 15.055 1.00 0.00 C ATOM 484 C VAL S 32 28.708 20.720 15.296 1.00 0.00 C ATOM 485 O VAL S 32 27.825 20.303 16.024 1.00 0.00 O ATOM 486 CB VAL S 32 31.243 20.564 15.704 1.00 0.00 C ATOM 487 CG1 VAL S 32 30.903 21.868 16.444 1.00 0.00 C ATOM 488 CG2 VAL S 32 31.859 19.571 16.693 1.00 0.00 C ATOM 0 H VAL S 32 31.224 20.342 13.369 1.00 0.00 H new ATOM 0 HA VAL S 32 29.799 18.933 15.473 1.00 0.00 H new ATOM 0 HB VAL S 32 31.946 20.808 14.908 1.00 0.00 H new ATOM 0 HG11 VAL S 32 31.810 22.284 16.883 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.478 22.585 15.741 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.180 21.661 17.233 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.739 20.017 17.156 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.129 19.325 17.464 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.148 18.663 16.164 1.00 0.00 H new ATOM 498 N GLN S 33 28.598 21.862 14.679 1.00 0.00 N ATOM 499 CA GLN S 33 27.382 22.701 14.849 1.00 0.00 C ATOM 500 C GLN S 33 26.157 22.031 14.220 1.00 0.00 C ATOM 501 O GLN S 33 25.081 22.046 14.781 1.00 0.00 O ATOM 502 CB GLN S 33 27.703 24.008 14.125 1.00 0.00 C ATOM 503 CG GLN S 33 28.201 25.042 15.135 1.00 0.00 C ATOM 504 CD GLN S 33 28.944 26.158 14.399 1.00 0.00 C ATOM 505 OE1 GLN S 33 29.987 26.602 14.836 1.00 0.00 O ATOM 506 NE2 GLN S 33 28.447 26.633 13.290 1.00 0.00 N ATOM 0 H GLN S 33 29.306 22.253 14.058 1.00 0.00 H new ATOM 0 HA GLN S 33 27.142 22.855 15.901 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.461 23.836 13.361 1.00 0.00 H new ATOM 0 HB3 GLN S 33 26.815 24.381 13.615 1.00 0.00 H new ATOM 0 HG2 GLN S 33 27.360 25.456 15.692 1.00 0.00 H new ATOM 0 HG3 GLN S 33 28.862 24.568 15.861 1.00 0.00 H new ATOM 0 HE21 GLN S 33 27.571 26.260 12.923 1.00 0.00 H new ATOM 0 HE22 GLN S 33 28.934 27.377 12.790 1.00 0.00 H new ATOM 515 N ARG S 34 26.296 21.464 13.050 1.00 0.00 N ATOM 516 CA ARG S 34 25.111 20.828 12.403 1.00 0.00 C ATOM 517 C ARG S 34 24.612 19.633 13.220 1.00 0.00 C ATOM 518 O ARG S 34 23.425 19.471 13.421 1.00 0.00 O ATOM 519 CB ARG S 34 25.579 20.358 11.017 1.00 0.00 C ATOM 520 CG ARG S 34 24.547 19.366 10.465 1.00 0.00 C ATOM 521 CD ARG S 34 24.420 19.513 8.948 1.00 0.00 C ATOM 522 NE ARG S 34 23.552 20.705 8.747 1.00 0.00 N ATOM 523 CZ ARG S 34 22.327 20.557 8.324 1.00 0.00 C ATOM 524 NH1 ARG S 34 21.353 20.421 9.181 1.00 0.00 N ATOM 525 NH2 ARG S 34 22.075 20.546 7.043 1.00 0.00 N ATOM 0 H ARG S 34 27.166 21.414 12.521 1.00 0.00 H new ATOM 0 HA ARG S 34 24.284 21.535 12.333 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.684 21.209 10.344 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.559 19.885 11.088 1.00 0.00 H new ATOM 0 HG2 ARG S 34 24.844 18.347 10.714 1.00 0.00 H new ATOM 0 HG3 ARG S 34 23.579 19.540 10.935 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.396 19.652 8.482 1.00 0.00 H new ATOM 0 HD3 ARG S 34 23.977 18.623 8.501 1.00 0.00 H new ATOM 0 HE ARG S 34 23.915 21.638 8.940 1.00 0.00 H new ATOM 0 HH11 ARG S 34 21.549 20.430 10.182 1.00 0.00 H new ATOM 0 HH12 ARG S 34 20.395 20.305 8.850 1.00 0.00 H new ATOM 0 HH21 ARG S 34 22.836 20.653 6.373 1.00 0.00 H new ATOM 0 HH22 ARG S 34 21.117 20.430 6.713 1.00 0.00 H new ATOM 539 N LEU S 35 25.489 18.786 13.688 1.00 0.00 N ATOM 540 CA LEU S 35 25.004 17.614 14.475 1.00 0.00 C ATOM 541 C LEU S 35 24.484 18.063 15.838 1.00 0.00 C ATOM 542 O LEU S 35 23.436 17.648 16.280 1.00 0.00 O ATOM 543 CB LEU S 35 26.193 16.676 14.685 1.00 0.00 C ATOM 544 CG LEU S 35 26.972 16.471 13.395 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.346 15.889 13.717 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.225 15.484 12.528 1.00 0.00 C ATOM 0 H LEU S 35 26.499 18.851 13.564 1.00 0.00 H new ATOM 0 HA LEU S 35 24.194 17.119 13.940 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.853 17.088 15.449 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.839 15.714 15.055 1.00 0.00 H new ATOM 0 HG LEU S 35 27.085 17.425 12.880 1.00 0.00 H new ATOM 0 HD11 LEU S 35 28.905 15.742 12.793 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.890 16.577 14.364 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.226 14.932 14.224 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.773 15.328 11.599 1.00 0.00 H new ATOM 0 HD22 LEU S 35 26.129 14.535 13.056 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.233 15.876 12.302 1.00 0.00 H new ATOM 558 N ILE S 36 25.230 18.893 16.516 1.00 0.00 N ATOM 559 CA ILE S 36 24.798 19.349 17.869 1.00 0.00 C ATOM 560 C ILE S 36 23.578 20.270 17.762 1.00 0.00 C ATOM 561 O ILE S 36 22.632 20.144 18.512 1.00 0.00 O ATOM 562 CB ILE S 36 26.014 20.088 18.433 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.235 19.165 18.375 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.758 20.476 19.889 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.490 19.948 18.754 1.00 0.00 C ATOM 0 H ILE S 36 26.119 19.275 16.192 1.00 0.00 H new ATOM 0 HA ILE S 36 24.493 18.525 18.514 1.00 0.00 H new ATOM 0 HB ILE S 36 26.192 20.987 17.843 1.00 0.00 H new ATOM 0 HG12 ILE S 36 27.100 18.324 19.055 1.00 0.00 H new ATOM 0 HG13 ILE S 36 27.342 18.750 17.373 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.628 21.001 20.284 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.885 21.126 19.944 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.579 19.577 20.479 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.357 19.289 18.712 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.628 20.774 18.056 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.382 20.341 19.765 1.00 0.00 H new ATOM 577 N LYS S 37 23.583 21.186 16.833 1.00 0.00 N ATOM 578 CA LYS S 37 22.410 22.094 16.688 1.00 0.00 C ATOM 579 C LYS S 37 21.213 21.317 16.133 1.00 0.00 C ATOM 580 O LYS S 37 20.095 21.472 16.585 1.00 0.00 O ATOM 581 CB LYS S 37 22.853 23.174 15.700 1.00 0.00 C ATOM 582 CG LYS S 37 24.080 23.900 16.255 1.00 0.00 C ATOM 583 CD LYS S 37 23.646 25.221 16.894 1.00 0.00 C ATOM 584 CE LYS S 37 24.092 26.386 16.009 1.00 0.00 C ATOM 585 NZ LYS S 37 25.192 27.045 16.767 1.00 0.00 N ATOM 0 H LYS S 37 24.343 21.345 16.172 1.00 0.00 H new ATOM 0 HA LYS S 37 22.101 22.523 17.641 1.00 0.00 H new ATOM 0 HB2 LYS S 37 23.088 22.725 14.735 1.00 0.00 H new ATOM 0 HB3 LYS S 37 22.042 23.883 15.532 1.00 0.00 H new ATOM 0 HG2 LYS S 37 24.583 23.275 16.993 1.00 0.00 H new ATOM 0 HG3 LYS S 37 24.797 24.089 15.456 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.563 25.239 17.019 1.00 0.00 H new ATOM 0 HD3 LYS S 37 24.083 25.317 17.888 1.00 0.00 H new ATOM 0 HE2 LYS S 37 24.438 26.034 15.037 1.00 0.00 H new ATOM 0 HE3 LYS S 37 23.271 27.078 15.823 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 25.630 27.780 16.175 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 24.807 27.479 17.630 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 25.908 26.337 17.026 1.00 0.00 H new ATOM 599 N ASP S 38 21.439 20.479 15.156 1.00 0.00 N ATOM 600 CA ASP S 38 20.316 19.691 14.573 1.00 0.00 C ATOM 601 C ASP S 38 19.854 18.616 15.563 1.00 0.00 C ATOM 602 O ASP S 38 18.674 18.440 15.795 1.00 0.00 O ATOM 603 CB ASP S 38 20.894 19.047 13.310 1.00 0.00 C ATOM 604 CG ASP S 38 19.781 18.322 12.551 1.00 0.00 C ATOM 605 OD1 ASP S 38 19.135 17.478 13.150 1.00 0.00 O ATOM 606 OD2 ASP S 38 19.594 18.623 11.383 1.00 0.00 O ATOM 0 H ASP S 38 22.353 20.307 14.737 1.00 0.00 H new ATOM 0 HA ASP S 38 19.448 20.312 14.351 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.345 19.809 12.674 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.684 18.345 13.576 1.00 0.00 H new ATOM 611 N ASP S 39 20.774 17.899 16.148 1.00 0.00 N ATOM 612 CA ASP S 39 20.384 16.837 17.121 1.00 0.00 C ATOM 613 C ASP S 39 19.745 17.467 18.362 1.00 0.00 C ATOM 614 O ASP S 39 18.840 16.914 18.953 1.00 0.00 O ATOM 615 CB ASP S 39 21.690 16.133 17.491 1.00 0.00 C ATOM 616 CG ASP S 39 21.412 15.078 18.565 1.00 0.00 C ATOM 617 OD1 ASP S 39 20.248 14.800 18.805 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.366 14.569 19.128 1.00 0.00 O ATOM 0 H ASP S 39 21.777 18.002 15.995 1.00 0.00 H new ATOM 0 HA ASP S 39 19.654 16.144 16.703 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.126 15.664 16.609 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.416 16.859 17.858 1.00 0.00 H new ATOM 623 N GLU S 40 20.205 18.623 18.757 1.00 0.00 N ATOM 624 CA GLU S 40 19.620 19.286 19.957 1.00 0.00 C ATOM 625 C GLU S 40 18.225 19.824 19.631 1.00 0.00 C ATOM 626 O GLU S 40 17.380 19.949 20.494 1.00 0.00 O ATOM 627 CB GLU S 40 20.574 20.435 20.283 1.00 0.00 C ATOM 628 CG GLU S 40 19.938 21.343 21.337 1.00 0.00 C ATOM 629 CD GLU S 40 20.877 22.513 21.637 1.00 0.00 C ATOM 630 OE1 GLU S 40 21.875 22.638 20.948 1.00 0.00 O ATOM 631 OE2 GLU S 40 20.582 23.264 22.553 1.00 0.00 O ATOM 0 H GLU S 40 20.960 19.136 18.301 1.00 0.00 H new ATOM 0 HA GLU S 40 19.511 18.599 20.796 1.00 0.00 H new ATOM 0 HB2 GLU S 40 21.522 20.042 20.651 1.00 0.00 H new ATOM 0 HB3 GLU S 40 20.794 21.006 19.381 1.00 0.00 H new ATOM 0 HG2 GLU S 40 18.978 21.716 20.980 1.00 0.00 H new ATOM 0 HG3 GLU S 40 19.741 20.778 22.248 1.00 0.00 H new ATOM 638 N GLU S 41 17.979 20.143 18.390 1.00 0.00 N ATOM 639 CA GLU S 41 16.639 20.673 18.008 1.00 0.00 C ATOM 640 C GLU S 41 15.631 19.525 17.894 1.00 0.00 C ATOM 641 O GLU S 41 14.458 19.687 18.168 1.00 0.00 O ATOM 642 CB GLU S 41 16.848 21.341 16.649 1.00 0.00 C ATOM 643 CG GLU S 41 16.610 22.847 16.777 1.00 0.00 C ATOM 644 CD GLU S 41 17.121 23.554 15.520 1.00 0.00 C ATOM 645 OE1 GLU S 41 17.223 22.899 14.497 1.00 0.00 O ATOM 646 OE2 GLU S 41 17.402 24.738 15.604 1.00 0.00 O ATOM 0 H GLU S 41 18.647 20.060 17.624 1.00 0.00 H new ATOM 0 HA GLU S 41 16.245 21.371 18.747 1.00 0.00 H new ATOM 0 HB2 GLU S 41 17.860 21.151 16.291 1.00 0.00 H new ATOM 0 HB3 GLU S 41 16.165 20.915 15.914 1.00 0.00 H new ATOM 0 HG2 GLU S 41 15.547 23.048 16.913 1.00 0.00 H new ATOM 0 HG3 GLU S 41 17.123 23.233 17.658 1.00 0.00 H new ATOM 653 N SER S 42 16.079 18.367 17.494 1.00 0.00 N ATOM 654 CA SER S 42 15.146 17.211 17.365 1.00 0.00 C ATOM 655 C SER S 42 15.012 16.487 18.707 1.00 0.00 C ATOM 656 O SER S 42 14.043 15.798 18.958 1.00 0.00 O ATOM 657 CB SER S 42 15.791 16.295 16.325 1.00 0.00 C ATOM 658 OG SER S 42 16.710 17.047 15.543 1.00 0.00 O ATOM 0 H SER S 42 17.050 18.171 17.251 1.00 0.00 H new ATOM 0 HA SER S 42 14.144 17.521 17.070 1.00 0.00 H new ATOM 0 HB2 SER S 42 16.305 15.470 16.819 1.00 0.00 H new ATOM 0 HB3 SER S 42 15.025 15.856 15.685 1.00 0.00 H new ATOM 0 HG SER S 42 17.592 17.033 15.970 1.00 0.00 H new ATOM 664 N LYS S 43 15.978 16.637 19.572 1.00 0.00 N ATOM 665 CA LYS S 43 15.905 15.957 20.898 1.00 0.00 C ATOM 666 C LYS S 43 15.842 16.993 22.024 1.00 0.00 C ATOM 667 O LYS S 43 16.106 18.161 21.820 1.00 0.00 O ATOM 668 CB LYS S 43 17.193 15.138 20.993 1.00 0.00 C ATOM 669 CG LYS S 43 16.848 13.668 21.241 1.00 0.00 C ATOM 670 CD LYS S 43 17.964 12.780 20.690 1.00 0.00 C ATOM 671 CE LYS S 43 17.636 12.382 19.250 1.00 0.00 C ATOM 672 NZ LYS S 43 18.953 12.081 18.623 1.00 0.00 N ATOM 0 H LYS S 43 16.814 17.200 19.419 1.00 0.00 H new ATOM 0 HA LYS S 43 15.016 15.333 20.994 1.00 0.00 H new ATOM 0 HB2 LYS S 43 17.768 15.237 20.072 1.00 0.00 H new ATOM 0 HB3 LYS S 43 17.818 15.517 21.801 1.00 0.00 H new ATOM 0 HG2 LYS S 43 16.720 13.489 22.309 1.00 0.00 H new ATOM 0 HG3 LYS S 43 15.901 13.420 20.761 1.00 0.00 H new ATOM 0 HD2 LYS S 43 18.916 13.311 20.724 1.00 0.00 H new ATOM 0 HD3 LYS S 43 18.073 11.889 21.309 1.00 0.00 H new ATOM 0 HE2 LYS S 43 16.978 11.514 19.221 1.00 0.00 H new ATOM 0 HE3 LYS S 43 17.124 13.188 18.725 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 18.807 11.767 17.642 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 19.544 12.937 18.628 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 19.429 11.328 19.160 1.00 0.00 H new ATOM 686 N GLY S 44 15.495 16.572 23.210 1.00 0.00 N ATOM 687 CA GLY S 44 15.416 17.534 24.346 1.00 0.00 C ATOM 688 C GLY S 44 16.085 16.925 25.580 1.00 0.00 C ATOM 689 O GLY S 44 17.053 16.197 25.479 1.00 0.00 O ATOM 0 H GLY S 44 15.263 15.606 23.441 1.00 0.00 H new ATOM 0 HA2 GLY S 44 15.906 18.470 24.078 1.00 0.00 H new ATOM 0 HA3 GLY S 44 14.375 17.771 24.564 1.00 0.00 H new TER 693 GLY S 44