USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 ASN : amide:sc= 0.829 K(o=1.8,f=-7.5!) USER MOD Set 1.2: A 17 THR OG1 : rot -140:sc= 0.995 USER MOD Single : A 5 LYS NZ :NH3+ 178:sc= 0.782 (180deg=0.75) USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= 1.45 (180deg=0.573) USER MOD Single : A 14 SER OG : rot -128:sc= 0.378 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00389 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00177 USER MOD Single : A 20 HIS : no HD1:sc= -1.28 X(o=-1.3,f=-1.6) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.193 F(o=-1.2,f=-0.19) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 32 THR OG1 : rot -100:sc= 0.0426 USER MOD Single : A 34 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.22) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.083) USER MOD Single : A 45 TYR OH : rot 40:sc= 0.627 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 7.312 23.162 -1.601 1.00 0.00 N ATOM 45 CA ILE A 4 8.268 23.288 -2.693 1.00 0.00 C ATOM 46 C ILE A 4 7.833 22.449 -3.896 1.00 0.00 C ATOM 47 O ILE A 4 8.003 22.878 -5.024 1.00 0.00 O ATOM 48 CB ILE A 4 9.642 22.835 -2.178 1.00 0.00 C ATOM 49 CG1 ILE A 4 10.308 23.982 -1.414 1.00 0.00 C ATOM 50 CG2 ILE A 4 10.544 22.416 -3.345 1.00 0.00 C ATOM 51 CD1 ILE A 4 11.228 23.408 -0.343 1.00 0.00 C ATOM 0 HA ILE A 4 8.319 24.325 -3.026 1.00 0.00 H new ATOM 0 HB ILE A 4 9.499 21.981 -1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 4 10.877 24.609 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.550 24.617 -0.956 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.513 22.098 -2.960 1.00 0.00 H new ATOM 0 HG22 ILE A 4 10.080 21.591 -3.885 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.681 23.261 -4.020 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.704 24.223 0.203 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.646 22.799 0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.993 22.791 -0.813 1.00 0.00 H new ATOM 63 N LYS A 5 7.289 21.249 -3.654 1.00 0.00 N ATOM 64 CA LYS A 5 6.903 20.338 -4.728 1.00 0.00 C ATOM 65 C LYS A 5 6.052 21.038 -5.792 1.00 0.00 C ATOM 66 O LYS A 5 6.403 20.999 -6.971 1.00 0.00 O ATOM 67 CB LYS A 5 6.158 19.131 -4.128 1.00 0.00 C ATOM 68 CG LYS A 5 5.386 18.381 -5.227 1.00 0.00 C ATOM 69 CD LYS A 5 4.732 17.117 -4.649 1.00 0.00 C ATOM 70 CE LYS A 5 3.393 17.464 -3.984 1.00 0.00 C ATOM 71 NZ LYS A 5 2.366 17.824 -4.985 1.00 0.00 N ATOM 0 H LYS A 5 7.107 20.889 -2.717 1.00 0.00 H new ATOM 0 HA LYS A 5 7.806 19.992 -5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.869 18.458 -3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.468 19.468 -3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.622 19.032 -5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.063 18.111 -6.037 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.573 16.387 -5.442 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.399 16.656 -3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.047 16.614 -3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.534 18.294 -3.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.465 18.020 -4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.671 18.671 -5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.238 17.035 -5.651 1.00 0.00 H new ATOM 85 N ASP A 6 4.935 21.658 -5.401 1.00 0.00 N ATOM 86 CA ASP A 6 4.046 22.280 -6.379 1.00 0.00 C ATOM 87 C ASP A 6 4.587 23.646 -6.804 1.00 0.00 C ATOM 88 O ASP A 6 4.559 23.976 -7.987 1.00 0.00 O ATOM 89 CB ASP A 6 2.629 22.385 -5.808 1.00 0.00 C ATOM 90 CG ASP A 6 2.048 20.994 -5.549 1.00 0.00 C ATOM 91 OD1 ASP A 6 2.258 20.115 -6.414 1.00 0.00 O ATOM 92 OD2 ASP A 6 1.414 20.826 -4.486 1.00 0.00 O ATOM 0 H ASP A 6 4.631 21.741 -4.431 1.00 0.00 H new ATOM 0 HA ASP A 6 4.003 21.655 -7.271 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.647 22.956 -4.880 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.990 22.928 -6.504 1.00 0.00 H new ATOM 97 N VAL A 7 5.082 24.434 -5.845 1.00 0.00 N ATOM 98 CA VAL A 7 5.627 25.759 -6.124 1.00 0.00 C ATOM 99 C VAL A 7 6.767 25.669 -7.147 1.00 0.00 C ATOM 100 O VAL A 7 6.935 26.565 -7.965 1.00 0.00 O ATOM 101 CB VAL A 7 6.113 26.384 -4.809 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.021 27.587 -5.091 1.00 0.00 C ATOM 103 CG2 VAL A 7 4.904 26.843 -3.994 1.00 0.00 C ATOM 0 H VAL A 7 5.115 24.170 -4.860 1.00 0.00 H new ATOM 0 HA VAL A 7 4.851 26.391 -6.555 1.00 0.00 H new ATOM 0 HB VAL A 7 6.680 25.639 -4.251 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.357 28.018 -4.148 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.886 27.262 -5.670 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.467 28.337 -5.656 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.243 27.288 -3.059 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.340 27.582 -4.564 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.265 25.987 -3.778 1.00 0.00 H new ATOM 113 N ALA A 8 7.548 24.588 -7.085 1.00 0.00 N ATOM 114 CA ALA A 8 8.685 24.375 -7.966 1.00 0.00 C ATOM 115 C ALA A 8 8.276 24.513 -9.434 1.00 0.00 C ATOM 116 O ALA A 8 8.725 25.431 -10.125 1.00 0.00 O ATOM 117 CB ALA A 8 9.251 22.981 -7.696 1.00 0.00 C ATOM 0 H ALA A 8 7.403 23.833 -6.414 1.00 0.00 H new ATOM 0 HA ALA A 8 9.445 25.131 -7.768 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.106 22.803 -8.348 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.568 22.912 -6.655 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.483 22.232 -7.891 1.00 0.00 H new ATOM 123 N LYS A 9 7.434 23.596 -9.912 1.00 0.00 N ATOM 124 CA LYS A 9 6.988 23.608 -11.302 1.00 0.00 C ATOM 125 C LYS A 9 6.037 24.775 -11.546 1.00 0.00 C ATOM 126 O LYS A 9 6.065 25.366 -12.624 1.00 0.00 O ATOM 127 CB LYS A 9 6.305 22.273 -11.626 1.00 0.00 C ATOM 128 CG LYS A 9 7.361 21.222 -12.012 1.00 0.00 C ATOM 129 CD LYS A 9 7.192 20.821 -13.487 1.00 0.00 C ATOM 130 CE LYS A 9 7.513 22.008 -14.411 1.00 0.00 C ATOM 131 NZ LYS A 9 8.962 22.269 -14.470 1.00 0.00 N ATOM 0 H LYS A 9 7.047 22.835 -9.354 1.00 0.00 H new ATOM 0 HA LYS A 9 7.849 23.736 -11.958 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.735 21.928 -10.763 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.597 22.406 -12.444 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.361 21.623 -11.848 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.261 20.344 -11.374 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.850 19.984 -13.720 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.171 20.482 -13.663 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.138 21.802 -15.414 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.996 22.899 -14.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.126 23.251 -14.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.380 22.121 -13.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.404 21.619 -15.151 1.00 0.00 H new ATOM 145 N ARG A 10 5.200 25.114 -10.555 1.00 0.00 N ATOM 146 CA ARG A 10 4.275 26.232 -10.687 1.00 0.00 C ATOM 147 C ARG A 10 5.063 27.489 -11.048 1.00 0.00 C ATOM 148 O ARG A 10 4.625 28.278 -11.884 1.00 0.00 O ATOM 149 CB ARG A 10 3.506 26.417 -9.374 1.00 0.00 C ATOM 150 CG ARG A 10 2.553 27.618 -9.463 1.00 0.00 C ATOM 151 CD ARG A 10 1.544 27.416 -10.600 1.00 0.00 C ATOM 152 NE ARG A 10 0.397 28.322 -10.450 1.00 0.00 N ATOM 153 CZ ARG A 10 -0.622 28.089 -9.602 1.00 0.00 C ATOM 154 NH1 ARG A 10 -0.630 26.985 -8.838 1.00 0.00 N ATOM 155 NH2 ARG A 10 -1.634 28.963 -9.520 1.00 0.00 N ATOM 0 H ARG A 10 5.150 24.628 -9.660 1.00 0.00 H new ATOM 0 HA ARG A 10 3.552 26.035 -11.479 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.939 25.514 -9.149 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.209 26.565 -8.554 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.025 27.742 -8.518 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.123 28.531 -9.632 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.030 27.594 -11.559 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.198 26.382 -10.605 1.00 0.00 H new ATOM 0 HE ARG A 10 0.372 29.170 -11.017 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.139 26.317 -8.898 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.405 26.814 -8.197 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.631 29.802 -10.099 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.407 28.789 -8.878 1.00 0.00 H new ATOM 169 N ALA A 11 6.236 27.664 -10.424 1.00 0.00 N ATOM 170 CA ALA A 11 7.099 28.789 -10.717 1.00 0.00 C ATOM 171 C ALA A 11 7.661 28.620 -12.124 1.00 0.00 C ATOM 172 O ALA A 11 7.387 29.447 -12.995 1.00 0.00 O ATOM 173 CB ALA A 11 8.219 28.875 -9.675 1.00 0.00 C ATOM 0 H ALA A 11 6.600 27.031 -9.712 1.00 0.00 H new ATOM 0 HA ALA A 11 6.535 29.721 -10.672 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.864 29.724 -9.903 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.785 29.005 -8.684 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.807 27.957 -9.696 1.00 0.00 H new ATOM 179 N ASN A 12 8.446 27.545 -12.357 1.00 0.00 N ATOM 180 CA ASN A 12 9.003 27.286 -13.682 1.00 0.00 C ATOM 181 C ASN A 12 9.812 25.980 -13.723 1.00 0.00 C ATOM 182 O ASN A 12 9.269 24.931 -14.066 1.00 0.00 O ATOM 183 CB ASN A 12 9.867 28.472 -14.149 1.00 0.00 C ATOM 184 CG ASN A 12 10.609 29.155 -12.994 1.00 0.00 C ATOM 185 OD1 ASN A 12 11.624 28.653 -12.520 1.00 0.00 O ATOM 186 ND2 ASN A 12 10.102 30.304 -12.551 1.00 0.00 N ATOM 0 H ASN A 12 8.700 26.857 -11.648 1.00 0.00 H new ATOM 0 HA ASN A 12 8.164 27.170 -14.368 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.592 28.121 -14.884 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.233 29.203 -14.651 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.560 30.803 -11.788 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.256 30.685 -12.974 1.00 0.00 H new ATOM 193 N VAL A 13 11.115 26.052 -13.407 1.00 0.00 N ATOM 194 CA VAL A 13 12.012 24.910 -13.522 1.00 0.00 C ATOM 195 C VAL A 13 11.684 23.841 -12.477 1.00 0.00 C ATOM 196 O VAL A 13 10.939 22.905 -12.769 1.00 0.00 O ATOM 197 CB VAL A 13 13.472 25.393 -13.403 1.00 0.00 C ATOM 198 CG1 VAL A 13 14.431 24.208 -13.572 1.00 0.00 C ATOM 199 CG2 VAL A 13 13.763 26.427 -14.497 1.00 0.00 C ATOM 0 H VAL A 13 11.566 26.902 -13.067 1.00 0.00 H new ATOM 0 HA VAL A 13 11.876 24.446 -14.499 1.00 0.00 H new ATOM 0 HB VAL A 13 13.615 25.842 -12.420 1.00 0.00 H new ATOM 0 HG11 VAL A 13 15.460 24.558 -13.487 1.00 0.00 H new ATOM 0 HG12 VAL A 13 14.234 23.467 -12.797 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.282 23.756 -14.553 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.795 26.767 -14.411 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.611 25.973 -15.476 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.090 27.277 -14.382 1.00 0.00 H new ATOM 209 N SER A 14 12.243 23.960 -11.268 1.00 0.00 N ATOM 210 CA SER A 14 12.033 22.965 -10.234 1.00 0.00 C ATOM 211 C SER A 14 12.308 23.570 -8.856 1.00 0.00 C ATOM 212 O SER A 14 12.255 24.787 -8.686 1.00 0.00 O ATOM 213 CB SER A 14 12.952 21.764 -10.505 1.00 0.00 C ATOM 214 OG SER A 14 12.556 20.670 -9.703 1.00 0.00 O ATOM 0 H SER A 14 12.842 24.738 -10.991 1.00 0.00 H new ATOM 0 HA SER A 14 10.996 22.628 -10.247 1.00 0.00 H new ATOM 0 HB2 SER A 14 12.907 21.490 -11.559 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.987 22.030 -10.289 1.00 0.00 H new ATOM 0 HG SER A 14 13.332 20.325 -9.213 1.00 0.00 H new ATOM 220 N THR A 15 12.602 22.703 -7.876 1.00 0.00 N ATOM 221 CA THR A 15 12.878 23.125 -6.509 1.00 0.00 C ATOM 222 C THR A 15 14.019 24.141 -6.491 1.00 0.00 C ATOM 223 O THR A 15 14.058 25.007 -5.625 1.00 0.00 O ATOM 224 CB THR A 15 13.233 21.897 -5.655 1.00 0.00 C ATOM 225 OG1 THR A 15 14.475 21.369 -6.070 1.00 0.00 O ATOM 226 CG2 THR A 15 12.154 20.822 -5.809 1.00 0.00 C ATOM 0 H THR A 15 12.653 21.694 -8.016 1.00 0.00 H new ATOM 0 HA THR A 15 11.991 23.602 -6.092 1.00 0.00 H new ATOM 0 HB THR A 15 13.295 22.202 -4.610 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.698 20.588 -5.522 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.414 19.956 -5.200 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.194 21.221 -5.481 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.085 20.523 -6.855 1.00 0.00 H new ATOM 234 N THR A 16 14.941 24.026 -7.457 1.00 0.00 N ATOM 235 CA THR A 16 16.072 24.932 -7.577 1.00 0.00 C ATOM 236 C THR A 16 15.594 26.384 -7.525 1.00 0.00 C ATOM 237 O THR A 16 16.192 27.205 -6.837 1.00 0.00 O ATOM 238 CB THR A 16 16.797 24.651 -8.897 1.00 0.00 C ATOM 239 OG1 THR A 16 15.851 24.550 -9.944 1.00 0.00 O ATOM 240 CG2 THR A 16 17.574 23.336 -8.788 1.00 0.00 C ATOM 0 H THR A 16 14.916 23.300 -8.173 1.00 0.00 H new ATOM 0 HA THR A 16 16.760 24.773 -6.747 1.00 0.00 H new ATOM 0 HB THR A 16 17.490 25.466 -9.107 1.00 0.00 H new ATOM 0 HG1 THR A 16 16.315 24.372 -10.788 1.00 0.00 H new ATOM 0 HG21 THR A 16 18.089 23.139 -9.728 1.00 0.00 H new ATOM 0 HG22 THR A 16 18.305 23.411 -7.983 1.00 0.00 H new ATOM 0 HG23 THR A 16 16.882 22.521 -8.575 1.00 0.00 H new ATOM 248 N THR A 17 14.511 26.692 -8.252 1.00 0.00 N ATOM 249 CA THR A 17 13.956 28.040 -8.296 1.00 0.00 C ATOM 250 C THR A 17 13.693 28.558 -6.878 1.00 0.00 C ATOM 251 O THR A 17 13.875 29.742 -6.610 1.00 0.00 O ATOM 252 CB THR A 17 12.663 28.022 -9.121 1.00 0.00 C ATOM 253 OG1 THR A 17 12.901 27.367 -10.351 1.00 0.00 O ATOM 254 CG2 THR A 17 12.197 29.454 -9.390 1.00 0.00 C ATOM 0 H THR A 17 14.002 26.015 -8.820 1.00 0.00 H new ATOM 0 HA THR A 17 14.671 28.714 -8.767 1.00 0.00 H new ATOM 0 HB THR A 17 11.890 27.492 -8.565 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.426 27.836 -11.069 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.278 29.434 -9.976 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.012 29.960 -8.443 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.968 29.990 -9.943 1.00 0.00 H new ATOM 262 N VAL A 18 13.266 27.670 -5.972 1.00 0.00 N ATOM 263 CA VAL A 18 12.993 28.049 -4.596 1.00 0.00 C ATOM 264 C VAL A 18 14.304 28.105 -3.813 1.00 0.00 C ATOM 265 O VAL A 18 14.528 29.046 -3.053 1.00 0.00 O ATOM 266 CB VAL A 18 12.016 27.044 -3.963 1.00 0.00 C ATOM 267 CG1 VAL A 18 11.606 27.542 -2.571 1.00 0.00 C ATOM 268 CG2 VAL A 18 10.766 26.909 -4.839 1.00 0.00 C ATOM 0 H VAL A 18 13.104 26.684 -6.176 1.00 0.00 H new ATOM 0 HA VAL A 18 12.531 29.036 -4.570 1.00 0.00 H new ATOM 0 HB VAL A 18 12.504 26.073 -3.880 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.913 26.832 -2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.492 27.635 -1.942 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.121 28.514 -2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.079 26.196 -4.385 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.277 27.879 -4.927 1.00 0.00 H new ATOM 0 HG23 VAL A 18 11.052 26.556 -5.830 1.00 0.00 H new ATOM 278 N SER A 19 15.175 27.098 -3.998 1.00 0.00 N ATOM 279 CA SER A 19 16.452 27.031 -3.301 1.00 0.00 C ATOM 280 C SER A 19 17.245 28.311 -3.545 1.00 0.00 C ATOM 281 O SER A 19 17.997 28.755 -2.675 1.00 0.00 O ATOM 282 CB SER A 19 17.235 25.813 -3.793 1.00 0.00 C ATOM 283 OG SER A 19 16.419 24.663 -3.727 1.00 0.00 O ATOM 0 H SER A 19 15.007 26.317 -4.632 1.00 0.00 H new ATOM 0 HA SER A 19 16.279 26.932 -2.229 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.570 25.974 -4.818 1.00 0.00 H new ATOM 0 HB3 SER A 19 18.128 25.672 -3.184 1.00 0.00 H new ATOM 0 HG SER A 19 16.924 23.885 -4.045 1.00 0.00 H new ATOM 289 N HIS A 20 17.065 28.900 -4.732 1.00 0.00 N ATOM 290 CA HIS A 20 17.738 30.125 -5.099 1.00 0.00 C ATOM 291 C HIS A 20 17.473 31.193 -4.067 1.00 0.00 C ATOM 292 O HIS A 20 18.377 31.652 -3.396 1.00 0.00 O ATOM 293 CB HIS A 20 17.246 30.583 -6.479 1.00 0.00 C ATOM 294 CG HIS A 20 17.736 29.676 -7.559 1.00 0.00 C ATOM 295 ND1 HIS A 20 17.305 29.743 -8.878 1.00 0.00 N ATOM 296 CD2 HIS A 20 18.632 28.660 -7.528 1.00 0.00 C ATOM 297 CE1 HIS A 20 17.963 28.773 -9.546 1.00 0.00 C ATOM 298 NE2 HIS A 20 18.798 28.071 -8.773 1.00 0.00 N ATOM 0 H HIS A 20 16.447 28.532 -5.456 1.00 0.00 H new ATOM 0 HA HIS A 20 18.813 29.948 -5.143 1.00 0.00 H new ATOM 0 HB2 HIS A 20 16.156 30.608 -6.489 1.00 0.00 H new ATOM 0 HB3 HIS A 20 17.590 31.599 -6.671 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.156 28.345 -6.638 1.00 0.00 H new ATOM 0 HE1 HIS A 20 17.829 28.582 -10.601 1.00 0.00 H new ATOM 0 HE2 HIS A 20 19.406 27.295 -9.034 1.00 0.00 H new ATOM 306 N VAL A 21 16.235 31.595 -3.945 1.00 0.00 N ATOM 307 CA VAL A 21 15.887 32.663 -3.042 1.00 0.00 C ATOM 308 C VAL A 21 16.204 32.294 -1.594 1.00 0.00 C ATOM 309 O VAL A 21 16.469 33.180 -0.783 1.00 0.00 O ATOM 310 CB VAL A 21 14.405 33.010 -3.208 1.00 0.00 C ATOM 311 CG1 VAL A 21 14.102 34.297 -2.447 1.00 0.00 C ATOM 312 CG2 VAL A 21 14.081 33.212 -4.690 1.00 0.00 C ATOM 0 H VAL A 21 15.449 31.199 -4.460 1.00 0.00 H new ATOM 0 HA VAL A 21 16.488 33.538 -3.289 1.00 0.00 H new ATOM 0 HB VAL A 21 13.798 32.195 -2.815 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.048 34.548 -2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.328 34.157 -1.390 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.714 35.107 -2.844 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.025 33.459 -4.801 1.00 0.00 H new ATOM 0 HG22 VAL A 21 14.688 34.026 -5.087 1.00 0.00 H new ATOM 0 HG23 VAL A 21 14.299 32.296 -5.238 1.00 0.00 H new ATOM 322 N ILE A 22 16.184 31.003 -1.261 1.00 0.00 N ATOM 323 CA ILE A 22 16.449 30.577 0.098 1.00 0.00 C ATOM 324 C ILE A 22 17.893 30.887 0.493 1.00 0.00 C ATOM 325 O ILE A 22 18.120 31.493 1.539 1.00 0.00 O ATOM 326 CB ILE A 22 16.139 29.079 0.260 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.631 28.822 0.048 1.00 0.00 C ATOM 328 CG2 ILE A 22 16.553 28.621 1.664 1.00 0.00 C ATOM 329 CD1 ILE A 22 13.839 29.098 1.331 1.00 0.00 C ATOM 0 H ILE A 22 15.988 30.245 -1.914 1.00 0.00 H new ATOM 0 HA ILE A 22 15.795 31.134 0.769 1.00 0.00 H new ATOM 0 HB ILE A 22 16.699 28.515 -0.486 1.00 0.00 H new ATOM 0 HG12 ILE A 22 14.260 29.458 -0.756 1.00 0.00 H new ATOM 0 HG13 ILE A 22 14.475 27.789 -0.264 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.334 27.560 1.780 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.621 28.788 1.801 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.998 29.190 2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 22 12.780 28.909 1.153 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.196 28.444 2.127 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.977 30.138 1.627 1.00 0.00 H new ATOM 341 N ASN A 23 18.869 30.469 -0.321 1.00 0.00 N ATOM 342 CA ASN A 23 20.278 30.683 0.017 1.00 0.00 C ATOM 343 C ASN A 23 21.191 30.405 -1.178 1.00 0.00 C ATOM 344 O ASN A 23 22.328 29.974 -0.996 1.00 0.00 O ATOM 345 CB ASN A 23 20.663 29.772 1.201 1.00 0.00 C ATOM 346 CG ASN A 23 20.825 28.311 0.767 1.00 0.00 C ATOM 347 OD1 ASN A 23 19.789 27.737 0.153 1.00 0.00 O flip ATOM 348 ND2 ASN A 23 21.875 27.711 0.986 1.00 0.00 N flip ATOM 0 H ASN A 23 18.712 29.987 -1.206 1.00 0.00 H new ATOM 0 HA ASN A 23 20.409 31.729 0.296 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.595 30.125 1.643 1.00 0.00 H new ATOM 0 HB3 ASN A 23 19.898 29.839 1.974 1.00 0.00 H new ATOM 0 HD21 ASN A 23 22.644 28.185 1.458 1.00 0.00 H new ATOM 0 HD22 ASN A 23 21.977 26.739 0.695 1.00 0.00 H new ATOM 355 N LYS A 24 20.711 30.652 -2.397 1.00 0.00 N ATOM 356 CA LYS A 24 21.532 30.399 -3.594 1.00 0.00 C ATOM 357 C LYS A 24 21.018 31.214 -4.782 1.00 0.00 C ATOM 358 O LYS A 24 20.969 30.721 -5.912 1.00 0.00 O ATOM 359 CB LYS A 24 21.510 28.891 -3.902 1.00 0.00 C ATOM 360 CG LYS A 24 22.817 28.473 -4.584 1.00 0.00 C ATOM 361 CD LYS A 24 23.902 28.243 -3.524 1.00 0.00 C ATOM 362 CE LYS A 24 25.200 27.797 -4.203 1.00 0.00 C ATOM 363 NZ LYS A 24 26.261 27.560 -3.209 1.00 0.00 N ATOM 0 H LYS A 24 19.778 31.019 -2.586 1.00 0.00 H new ATOM 0 HA LYS A 24 22.560 30.711 -3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.375 28.326 -2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.663 28.656 -4.547 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.662 27.563 -5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.136 29.245 -5.284 1.00 0.00 H new ATOM 0 HD2 LYS A 24 24.072 29.159 -2.959 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.574 27.486 -2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 24 25.021 26.886 -4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 24 25.524 28.559 -4.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 27.130 27.259 -3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 26.445 28.437 -2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 25.958 26.816 -2.548 1.00 0.00 H new ATOM 377 N THR A 25 20.628 32.454 -4.517 1.00 0.00 N ATOM 378 CA THR A 25 20.043 33.321 -5.524 1.00 0.00 C ATOM 379 C THR A 25 21.106 33.941 -6.417 1.00 0.00 C ATOM 380 O THR A 25 20.839 34.201 -7.587 1.00 0.00 O ATOM 381 CB THR A 25 19.203 34.386 -4.818 1.00 0.00 C ATOM 382 OG1 THR A 25 18.547 35.189 -5.770 1.00 0.00 O ATOM 383 CG2 THR A 25 20.078 35.269 -3.919 1.00 0.00 C ATOM 0 H THR A 25 20.710 32.885 -3.596 1.00 0.00 H new ATOM 0 HA THR A 25 19.403 32.734 -6.182 1.00 0.00 H new ATOM 0 HB THR A 25 18.466 33.879 -4.195 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.010 35.868 -5.311 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.456 36.018 -3.429 1.00 0.00 H new ATOM 0 HG22 THR A 25 20.564 34.651 -3.164 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.836 35.766 -4.524 1.00 0.00 H new ATOM 391 N ARG A 26 22.306 34.178 -5.872 1.00 0.00 N ATOM 392 CA ARG A 26 23.401 34.769 -6.635 1.00 0.00 C ATOM 393 C ARG A 26 22.956 36.131 -7.206 1.00 0.00 C ATOM 394 O ARG A 26 22.015 36.740 -6.688 1.00 0.00 O ATOM 395 CB ARG A 26 23.840 33.779 -7.734 1.00 0.00 C ATOM 396 CG ARG A 26 24.653 32.642 -7.103 1.00 0.00 C ATOM 397 CD ARG A 26 24.504 31.375 -7.945 1.00 0.00 C ATOM 398 NE ARG A 26 23.173 30.787 -7.761 1.00 0.00 N ATOM 399 CZ ARG A 26 22.699 29.780 -8.509 1.00 0.00 C ATOM 400 NH1 ARG A 26 23.431 29.274 -9.511 1.00 0.00 N ATOM 401 NH2 ARG A 26 21.490 29.282 -8.244 1.00 0.00 N ATOM 0 H ARG A 26 22.539 33.967 -4.902 1.00 0.00 H new ATOM 0 HA ARG A 26 24.263 34.956 -5.995 1.00 0.00 H new ATOM 0 HB2 ARG A 26 22.966 33.375 -8.245 1.00 0.00 H new ATOM 0 HB3 ARG A 26 24.438 34.295 -8.485 1.00 0.00 H new ATOM 0 HG2 ARG A 26 25.703 32.926 -7.038 1.00 0.00 H new ATOM 0 HG3 ARG A 26 24.309 32.457 -6.085 1.00 0.00 H new ATOM 0 HD2 ARG A 26 24.661 31.611 -8.998 1.00 0.00 H new ATOM 0 HD3 ARG A 26 25.269 30.652 -7.663 1.00 0.00 H new ATOM 0 HE ARG A 26 22.576 31.164 -7.025 1.00 0.00 H new ATOM 0 HH11 ARG A 26 24.356 29.655 -9.710 1.00 0.00 H new ATOM 0 HH12 ARG A 26 23.063 28.508 -10.075 1.00 0.00 H new ATOM 0 HH21 ARG A 26 20.936 29.667 -7.479 1.00 0.00 H new ATOM 0 HH22 ARG A 26 21.119 28.516 -8.806 1.00 0.00 H new ATOM 415 N PHE A 27 23.629 36.619 -8.259 1.00 0.00 N ATOM 416 CA PHE A 27 23.312 37.913 -8.840 1.00 0.00 C ATOM 417 C PHE A 27 22.100 37.807 -9.770 1.00 0.00 C ATOM 418 O PHE A 27 22.231 37.410 -10.926 1.00 0.00 O ATOM 419 CB PHE A 27 24.535 38.454 -9.593 1.00 0.00 C ATOM 420 CG PHE A 27 24.545 39.969 -9.717 1.00 0.00 C ATOM 421 CD1 PHE A 27 23.506 40.640 -10.401 1.00 0.00 C ATOM 422 CD2 PHE A 27 25.595 40.712 -9.143 1.00 0.00 C ATOM 423 CE1 PHE A 27 23.525 42.040 -10.508 1.00 0.00 C ATOM 424 CE2 PHE A 27 25.610 42.113 -9.253 1.00 0.00 C ATOM 425 CZ PHE A 27 24.576 42.777 -9.935 1.00 0.00 C ATOM 0 H PHE A 27 24.396 36.129 -8.719 1.00 0.00 H new ATOM 0 HA PHE A 27 23.056 38.608 -8.040 1.00 0.00 H new ATOM 0 HB2 PHE A 27 25.441 38.133 -9.079 1.00 0.00 H new ATOM 0 HB3 PHE A 27 24.562 38.015 -10.590 1.00 0.00 H new ATOM 0 HD1 PHE A 27 22.697 40.076 -10.841 1.00 0.00 H new ATOM 0 HD2 PHE A 27 26.390 40.204 -8.617 1.00 0.00 H new ATOM 0 HE1 PHE A 27 22.731 42.551 -11.031 1.00 0.00 H new ATOM 0 HE2 PHE A 27 26.417 42.680 -8.813 1.00 0.00 H new ATOM 0 HZ PHE A 27 24.589 43.854 -10.019 1.00 0.00 H new ATOM 435 N VAL A 28 20.928 38.186 -9.254 1.00 0.00 N ATOM 436 CA VAL A 28 19.693 38.229 -10.029 1.00 0.00 C ATOM 437 C VAL A 28 18.885 39.427 -9.555 1.00 0.00 C ATOM 438 O VAL A 28 19.128 39.948 -8.464 1.00 0.00 O ATOM 439 CB VAL A 28 18.877 36.932 -9.863 1.00 0.00 C ATOM 440 CG1 VAL A 28 19.622 35.757 -10.503 1.00 0.00 C ATOM 441 CG2 VAL A 28 18.642 36.640 -8.381 1.00 0.00 C ATOM 0 H VAL A 28 20.812 38.472 -8.282 1.00 0.00 H new ATOM 0 HA VAL A 28 19.932 38.322 -11.089 1.00 0.00 H new ATOM 0 HB VAL A 28 17.915 37.062 -10.358 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.037 34.845 -10.380 1.00 0.00 H new ATOM 0 HG12 VAL A 28 19.768 35.954 -11.565 1.00 0.00 H new ATOM 0 HG13 VAL A 28 20.591 35.634 -10.020 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.064 35.721 -8.278 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.601 36.524 -7.876 1.00 0.00 H new ATOM 0 HG23 VAL A 28 18.092 37.466 -7.930 1.00 0.00 H new ATOM 451 N ALA A 29 17.925 39.864 -10.369 1.00 0.00 N ATOM 452 CA ALA A 29 17.088 40.990 -10.017 1.00 0.00 C ATOM 453 C ALA A 29 16.082 40.567 -8.944 1.00 0.00 C ATOM 454 O ALA A 29 15.942 39.380 -8.648 1.00 0.00 O ATOM 455 CB ALA A 29 16.364 41.491 -11.269 1.00 0.00 C ATOM 0 H ALA A 29 17.714 39.449 -11.276 1.00 0.00 H new ATOM 0 HA ALA A 29 17.701 41.798 -9.617 1.00 0.00 H new ATOM 0 HB1 ALA A 29 15.732 42.340 -11.009 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.097 41.800 -12.014 1.00 0.00 H new ATOM 0 HB3 ALA A 29 15.747 40.691 -11.677 1.00 0.00 H new ATOM 461 N GLU A 30 15.375 41.544 -8.370 1.00 0.00 N ATOM 462 CA GLU A 30 14.363 41.279 -7.355 1.00 0.00 C ATOM 463 C GLU A 30 13.212 40.474 -7.956 1.00 0.00 C ATOM 464 O GLU A 30 12.430 39.876 -7.230 1.00 0.00 O ATOM 465 CB GLU A 30 13.841 42.609 -6.812 1.00 0.00 C ATOM 466 CG GLU A 30 14.937 43.318 -6.010 1.00 0.00 C ATOM 467 CD GLU A 30 15.348 42.487 -4.799 1.00 0.00 C ATOM 468 OE1 GLU A 30 14.535 42.423 -3.853 1.00 0.00 O ATOM 469 OE2 GLU A 30 16.464 41.928 -4.846 1.00 0.00 O ATOM 0 H GLU A 30 15.490 42.532 -8.596 1.00 0.00 H new ATOM 0 HA GLU A 30 14.805 40.700 -6.544 1.00 0.00 H new ATOM 0 HB2 GLU A 30 13.514 43.244 -7.636 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.971 42.436 -6.179 1.00 0.00 H new ATOM 0 HG2 GLU A 30 15.804 43.493 -6.647 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.580 44.294 -5.682 1.00 0.00 H new ATOM 476 N GLU A 31 13.115 40.473 -9.287 1.00 0.00 N ATOM 477 CA GLU A 31 12.077 39.754 -10.002 1.00 0.00 C ATOM 478 C GLU A 31 11.963 38.313 -9.497 1.00 0.00 C ATOM 479 O GLU A 31 10.883 37.883 -9.101 1.00 0.00 O ATOM 480 CB GLU A 31 12.392 39.773 -11.501 1.00 0.00 C ATOM 481 CG GLU A 31 12.333 41.210 -12.031 1.00 0.00 C ATOM 482 CD GLU A 31 12.720 41.259 -13.504 1.00 0.00 C ATOM 483 OE1 GLU A 31 13.942 41.276 -13.769 1.00 0.00 O ATOM 484 OE2 GLU A 31 11.788 41.276 -14.337 1.00 0.00 O ATOM 0 H GLU A 31 13.761 40.976 -9.896 1.00 0.00 H new ATOM 0 HA GLU A 31 11.119 40.244 -9.826 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.381 39.352 -11.678 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.679 39.149 -12.039 1.00 0.00 H new ATOM 0 HG2 GLU A 31 11.327 41.609 -11.901 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.005 41.844 -11.452 1.00 0.00 H new ATOM 491 N THR A 32 13.070 37.563 -9.513 1.00 0.00 N ATOM 492 CA THR A 32 13.053 36.169 -9.090 1.00 0.00 C ATOM 493 C THR A 32 12.729 36.051 -7.598 1.00 0.00 C ATOM 494 O THR A 32 11.981 35.163 -7.196 1.00 0.00 O ATOM 495 CB THR A 32 14.414 35.533 -9.400 1.00 0.00 C ATOM 496 OG1 THR A 32 15.451 36.438 -9.079 1.00 0.00 O ATOM 497 CG2 THR A 32 14.490 35.189 -10.889 1.00 0.00 C ATOM 0 H THR A 32 13.984 37.902 -9.814 1.00 0.00 H new ATOM 0 HA THR A 32 12.272 35.641 -9.637 1.00 0.00 H new ATOM 0 HB THR A 32 14.527 34.626 -8.806 1.00 0.00 H new ATOM 0 HG1 THR A 32 15.767 36.877 -9.896 1.00 0.00 H new ATOM 0 HG21 THR A 32 15.457 34.737 -11.109 1.00 0.00 H new ATOM 0 HG22 THR A 32 13.695 34.487 -11.141 1.00 0.00 H new ATOM 0 HG23 THR A 32 14.372 36.098 -11.479 1.00 0.00 H new ATOM 505 N ARG A 33 13.302 36.936 -6.778 1.00 0.00 N ATOM 506 CA ARG A 33 13.115 36.884 -5.334 1.00 0.00 C ATOM 507 C ARG A 33 11.654 37.117 -4.953 1.00 0.00 C ATOM 508 O ARG A 33 11.069 36.313 -4.225 1.00 0.00 O ATOM 509 CB ARG A 33 14.016 37.924 -4.663 1.00 0.00 C ATOM 510 CG ARG A 33 15.483 37.630 -4.989 1.00 0.00 C ATOM 511 CD ARG A 33 16.393 38.467 -4.089 1.00 0.00 C ATOM 512 NE ARG A 33 17.807 38.259 -4.437 1.00 0.00 N ATOM 513 CZ ARG A 33 18.433 38.912 -5.439 1.00 0.00 C ATOM 514 NH1 ARG A 33 17.868 39.973 -6.026 1.00 0.00 N ATOM 515 NH2 ARG A 33 19.636 38.497 -5.851 1.00 0.00 N ATOM 0 H ARG A 33 13.901 37.698 -7.096 1.00 0.00 H new ATOM 0 HA ARG A 33 13.390 35.888 -4.986 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.751 38.924 -5.007 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.864 37.908 -3.584 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.691 36.570 -4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 33 15.684 37.856 -6.036 1.00 0.00 H new ATOM 0 HD2 ARG A 33 16.141 39.523 -4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 33 16.227 38.198 -3.046 1.00 0.00 H new ATOM 0 HE ARG A 33 18.344 37.585 -3.891 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.952 40.299 -5.718 1.00 0.00 H new ATOM 0 HH12 ARG A 33 18.353 40.456 -6.782 1.00 0.00 H new ATOM 0 HH21 ARG A 33 20.076 37.690 -5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 33 20.113 38.987 -6.608 1.00 0.00 H new ATOM 529 N ASN A 34 11.068 38.220 -5.426 1.00 0.00 N ATOM 530 CA ASN A 34 9.705 38.574 -5.065 1.00 0.00 C ATOM 531 C ASN A 34 8.708 37.599 -5.693 1.00 0.00 C ATOM 532 O ASN A 34 7.703 37.278 -5.074 1.00 0.00 O ATOM 533 CB ASN A 34 9.418 40.030 -5.474 1.00 0.00 C ATOM 534 CG ASN A 34 8.746 40.116 -6.838 1.00 0.00 C ATOM 535 OD1 ASN A 34 7.523 40.173 -6.930 1.00 0.00 O ATOM 536 ND2 ASN A 34 9.547 40.129 -7.895 1.00 0.00 N ATOM 0 H ASN A 34 11.521 38.879 -6.059 1.00 0.00 H new ATOM 0 HA ASN A 34 9.589 38.498 -3.984 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.780 40.498 -4.725 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.352 40.592 -5.493 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.152 40.188 -8.834 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.558 40.080 -7.769 1.00 0.00 H new ATOM 543 N ALA A 35 8.978 37.131 -6.921 1.00 0.00 N ATOM 544 CA ALA A 35 8.080 36.215 -7.613 1.00 0.00 C ATOM 545 C ALA A 35 7.871 34.941 -6.793 1.00 0.00 C ATOM 546 O ALA A 35 6.734 34.526 -6.571 1.00 0.00 O ATOM 547 CB ALA A 35 8.652 35.879 -8.990 1.00 0.00 C ATOM 0 H ALA A 35 9.815 37.377 -7.450 1.00 0.00 H new ATOM 0 HA ALA A 35 7.110 36.697 -7.738 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.979 35.194 -9.506 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.756 36.794 -9.574 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.629 35.409 -8.874 1.00 0.00 H new ATOM 553 N VAL A 36 8.969 34.316 -6.353 1.00 0.00 N ATOM 554 CA VAL A 36 8.899 33.078 -5.587 1.00 0.00 C ATOM 555 C VAL A 36 8.067 33.278 -4.316 1.00 0.00 C ATOM 556 O VAL A 36 7.072 32.582 -4.114 1.00 0.00 O ATOM 557 CB VAL A 36 10.325 32.616 -5.255 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.291 31.490 -4.217 1.00 0.00 C ATOM 559 CG2 VAL A 36 10.996 32.102 -6.531 1.00 0.00 C ATOM 0 H VAL A 36 9.917 34.653 -6.518 1.00 0.00 H new ATOM 0 HA VAL A 36 8.406 32.306 -6.178 1.00 0.00 H new ATOM 0 HB VAL A 36 10.885 33.458 -4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.309 31.172 -3.991 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.813 31.849 -3.306 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.727 30.646 -4.614 1.00 0.00 H new ATOM 0 HG21 VAL A 36 12.009 31.772 -6.302 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.424 31.265 -6.931 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.033 32.902 -7.270 1.00 0.00 H new ATOM 569 N TRP A 37 8.476 34.222 -3.456 1.00 0.00 N ATOM 570 CA TRP A 37 7.779 34.469 -2.198 1.00 0.00 C ATOM 571 C TRP A 37 6.322 34.856 -2.453 1.00 0.00 C ATOM 572 O TRP A 37 5.430 34.419 -1.725 1.00 0.00 O ATOM 573 CB TRP A 37 8.504 35.565 -1.412 1.00 0.00 C ATOM 574 CG TRP A 37 9.849 35.171 -0.875 1.00 0.00 C ATOM 575 CD1 TRP A 37 10.983 35.879 -1.015 1.00 0.00 C ATOM 576 CD2 TRP A 37 10.231 33.982 -0.103 1.00 0.00 C ATOM 577 NE1 TRP A 37 12.041 35.244 -0.407 1.00 0.00 N ATOM 578 CE2 TRP A 37 11.635 34.056 0.173 1.00 0.00 C ATOM 579 CE3 TRP A 37 9.542 32.848 0.397 1.00 0.00 C ATOM 580 CZ2 TRP A 37 12.313 33.060 0.887 1.00 0.00 C ATOM 581 CZ3 TRP A 37 10.224 31.846 1.118 1.00 0.00 C ATOM 582 CH2 TRP A 37 11.604 31.953 1.360 1.00 0.00 C ATOM 0 H TRP A 37 9.285 34.823 -3.614 1.00 0.00 H new ATOM 0 HA TRP A 37 7.781 33.553 -1.607 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.627 36.434 -2.058 1.00 0.00 H new ATOM 0 HB3 TRP A 37 7.872 35.873 -0.579 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.054 36.822 -1.536 1.00 0.00 H new ATOM 0 HE1 TRP A 37 12.996 35.601 -0.387 1.00 0.00 H new ATOM 0 HE3 TRP A 37 8.481 32.750 0.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.374 33.147 1.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 9.681 30.989 1.487 1.00 0.00 H new ATOM 0 HH2 TRP A 37 12.117 31.179 1.912 1.00 0.00 H new ATOM 593 N ALA A 38 6.079 35.674 -3.482 1.00 0.00 N ATOM 594 CA ALA A 38 4.734 36.116 -3.809 1.00 0.00 C ATOM 595 C ALA A 38 3.851 34.912 -4.121 1.00 0.00 C ATOM 596 O ALA A 38 2.772 34.786 -3.565 1.00 0.00 O ATOM 597 CB ALA A 38 4.774 37.078 -4.999 1.00 0.00 C ATOM 0 H ALA A 38 6.803 36.040 -4.100 1.00 0.00 H new ATOM 0 HA ALA A 38 4.312 36.642 -2.953 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.762 37.404 -5.237 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.384 37.945 -4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.204 36.571 -5.863 1.00 0.00 H new ATOM 603 N ALA A 39 4.316 34.030 -5.011 1.00 0.00 N ATOM 604 CA ALA A 39 3.554 32.851 -5.401 1.00 0.00 C ATOM 605 C ALA A 39 3.278 31.959 -4.187 1.00 0.00 C ATOM 606 O ALA A 39 2.146 31.521 -3.983 1.00 0.00 O ATOM 607 CB ALA A 39 4.335 32.080 -6.468 1.00 0.00 C ATOM 0 H ALA A 39 5.221 34.115 -5.474 1.00 0.00 H new ATOM 0 HA ALA A 39 2.593 33.163 -5.810 1.00 0.00 H new ATOM 0 HB1 ALA A 39 3.770 31.196 -6.765 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.492 32.719 -7.337 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.300 31.775 -6.063 1.00 0.00 H new ATOM 613 N ILE A 40 4.318 31.687 -3.386 1.00 0.00 N ATOM 614 CA ILE A 40 4.197 30.822 -2.216 1.00 0.00 C ATOM 615 C ILE A 40 3.106 31.324 -1.271 1.00 0.00 C ATOM 616 O ILE A 40 2.280 30.539 -0.810 1.00 0.00 O ATOM 617 CB ILE A 40 5.553 30.759 -1.486 1.00 0.00 C ATOM 618 CG1 ILE A 40 6.539 29.921 -2.310 1.00 0.00 C ATOM 619 CG2 ILE A 40 5.368 30.115 -0.102 1.00 0.00 C ATOM 620 CD1 ILE A 40 7.974 30.199 -1.856 1.00 0.00 C ATOM 0 H ILE A 40 5.256 32.059 -3.533 1.00 0.00 H new ATOM 0 HA ILE A 40 3.914 29.822 -2.546 1.00 0.00 H new ATOM 0 HB ILE A 40 5.944 31.769 -1.365 1.00 0.00 H new ATOM 0 HG12 ILE A 40 6.312 28.861 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.432 30.157 -3.369 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.329 30.072 0.411 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.669 30.710 0.486 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.975 29.105 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 40 8.665 29.599 -2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.201 31.256 -1.994 1.00 0.00 H new ATOM 0 HD13 ILE A 40 8.079 29.940 -0.802 1.00 0.00 H new ATOM 632 N LYS A 41 3.108 32.627 -0.968 1.00 0.00 N ATOM 633 CA LYS A 41 2.170 33.193 -0.021 1.00 0.00 C ATOM 634 C LYS A 41 0.803 33.359 -0.665 1.00 0.00 C ATOM 635 O LYS A 41 -0.209 33.091 -0.031 1.00 0.00 O ATOM 636 CB LYS A 41 2.709 34.540 0.470 1.00 0.00 C ATOM 637 CG LYS A 41 1.801 35.099 1.570 1.00 0.00 C ATOM 638 CD LYS A 41 2.389 36.406 2.104 1.00 0.00 C ATOM 639 CE LYS A 41 1.471 36.978 3.187 1.00 0.00 C ATOM 640 NZ LYS A 41 1.999 38.250 3.714 1.00 0.00 N ATOM 0 H LYS A 41 3.756 33.303 -1.372 1.00 0.00 H new ATOM 0 HA LYS A 41 2.057 32.521 0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.723 34.418 0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.763 35.244 -0.361 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.800 35.273 1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.704 34.375 2.379 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.384 36.229 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.502 37.124 1.292 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.474 37.137 2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.370 36.258 3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.357 38.615 4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.940 38.091 4.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.072 38.942 2.941 1.00 0.00 H new ATOM 654 N GLU A 42 0.778 33.806 -1.916 1.00 0.00 N ATOM 655 CA GLU A 42 -0.464 34.036 -2.626 1.00 0.00 C ATOM 656 C GLU A 42 -1.294 32.755 -2.663 1.00 0.00 C ATOM 657 O GLU A 42 -2.486 32.774 -2.363 1.00 0.00 O ATOM 658 CB GLU A 42 -0.156 34.529 -4.045 1.00 0.00 C ATOM 659 CG GLU A 42 -1.458 34.799 -4.807 1.00 0.00 C ATOM 660 CD GLU A 42 -1.164 35.307 -6.212 1.00 0.00 C ATOM 661 OE1 GLU A 42 -0.969 34.446 -7.098 1.00 0.00 O ATOM 662 OE2 GLU A 42 -1.138 36.546 -6.373 1.00 0.00 O ATOM 0 H GLU A 42 1.615 34.016 -2.459 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.044 34.799 -2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.442 35.439 -4.000 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.437 33.784 -4.576 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.049 33.885 -4.862 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.056 35.533 -4.267 1.00 0.00 H new ATOM 669 N LEU A 43 -0.658 31.643 -3.038 1.00 0.00 N ATOM 670 CA LEU A 43 -1.334 30.360 -3.149 1.00 0.00 C ATOM 671 C LEU A 43 -1.414 29.662 -1.789 1.00 0.00 C ATOM 672 O LEU A 43 -2.243 28.772 -1.612 1.00 0.00 O ATOM 673 CB LEU A 43 -0.577 29.476 -4.150 1.00 0.00 C ATOM 674 CG LEU A 43 -0.494 30.158 -5.527 1.00 0.00 C ATOM 675 CD1 LEU A 43 0.486 29.385 -6.412 1.00 0.00 C ATOM 676 CD2 LEU A 43 -1.874 30.176 -6.192 1.00 0.00 C ATOM 0 H LEU A 43 0.335 31.612 -3.271 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.352 30.528 -3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.427 29.275 -3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.080 28.514 -4.245 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.150 31.184 -5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.549 29.864 -7.389 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.471 29.380 -5.946 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.137 28.359 -6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.802 30.661 -7.166 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.229 29.154 -6.321 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.574 30.726 -5.563 1.00 0.00 H new ATOM 688 N HIS A 44 -0.541 30.049 -0.834 1.00 0.00 N ATOM 689 CA HIS A 44 -0.483 29.405 0.484 1.00 0.00 C ATOM 690 C HIS A 44 -0.259 27.901 0.301 1.00 0.00 C ATOM 691 O HIS A 44 -0.663 27.105 1.145 1.00 0.00 O ATOM 692 CB HIS A 44 -1.785 29.654 1.258 1.00 0.00 C ATOM 693 CG HIS A 44 -2.114 31.113 1.433 1.00 0.00 C ATOM 694 ND1 HIS A 44 -1.526 31.902 2.416 1.00 0.00 N ATOM 695 CD2 HIS A 44 -2.980 31.953 0.779 1.00 0.00 C ATOM 696 CE1 HIS A 44 -2.060 33.135 2.295 1.00 0.00 C ATOM 697 NE2 HIS A 44 -2.957 33.233 1.313 1.00 0.00 N ATOM 0 H HIS A 44 0.132 30.806 -0.957 1.00 0.00 H new ATOM 0 HA HIS A 44 0.343 29.829 1.055 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.607 29.165 0.736 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.709 29.187 2.240 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.604 31.654 -0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.787 33.963 2.932 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -3.495 34.050 1.025 1.00 0.00 H new ATOM 705 N TYR A 45 0.369 27.531 -0.824 1.00 0.00 N ATOM 706 CA TYR A 45 0.580 26.138 -1.203 1.00 0.00 C ATOM 707 C TYR A 45 -0.753 25.379 -1.154 1.00 0.00 C ATOM 708 O TYR A 45 -1.057 24.712 -0.167 1.00 0.00 O ATOM 709 CB TYR A 45 1.634 25.472 -0.325 1.00 0.00 C ATOM 710 CG TYR A 45 2.195 24.248 -1.007 1.00 0.00 C ATOM 711 CD1 TYR A 45 1.543 23.010 -0.886 1.00 0.00 C ATOM 712 CD2 TYR A 45 3.342 24.362 -1.813 1.00 0.00 C ATOM 713 CE1 TYR A 45 2.033 21.893 -1.571 1.00 0.00 C ATOM 714 CE2 TYR A 45 3.839 23.240 -2.488 1.00 0.00 C ATOM 715 CZ TYR A 45 3.177 22.007 -2.369 1.00 0.00 C ATOM 716 OH TYR A 45 3.642 20.922 -3.033 1.00 0.00 O ATOM 0 H TYR A 45 0.745 28.199 -1.497 1.00 0.00 H new ATOM 0 HA TYR A 45 0.959 26.110 -2.225 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.437 26.177 -0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.194 25.192 0.632 1.00 0.00 H new ATOM 0 HD1 TYR A 45 0.664 22.920 -0.265 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.840 25.315 -1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 45 1.528 20.942 -1.484 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.727 23.323 -3.097 1.00 0.00 H new ATOM 0 HH TYR A 45 2.887 20.410 -3.392 1.00 0.00 H new