USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 469 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 21 SER OG : rot -70:sc= 1.24 USER MOD Set 1.2: A 25 ASN :FLIP amide:sc= -0.869 F(o=-3.3!,f=0.37) USER MOD Single : A 1 ALA N :NH3+ 141:sc= -1.41! (180deg=-2.5!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -152:sc= -0.0264 (180deg=-0.858) USER MOD Single : A 10 HIS : no HD1:sc= -0.597 K(o=-0.6,f=-1.8) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot -82:sc= 0.0345! USER MOD Single : A 29 THR OG1 : rot 88:sc= 1.12 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -3.45! C(o=-4.8!,f=-3.4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN :FLIP amide:sc= -0.405 F(o=-2.6!,f=-0.4) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.18 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.0619 X(o=-0.062,f=-0.55) USER MOD Single : A 56 ASN : amide:sc= -0.823 K(o=-0.82,f=-7.7!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc=-0.00515 X(o=-0.0052,f=-0.0052) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.659 11.253 3.499 1.00 0.00 N ATOM 2 CA ALA A 1 -3.641 10.172 3.205 1.00 0.00 C ATOM 3 C ALA A 1 -3.205 8.883 3.906 1.00 0.00 C ATOM 4 O ALA A 1 -2.048 8.511 3.875 1.00 0.00 O ATOM 5 CB ALA A 1 -3.702 9.936 1.694 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.511 11.829 2.646 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.024 11.855 4.265 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.755 10.831 3.792 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.626 10.467 3.567 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.420 9.145 1.478 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.012 10.854 1.195 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.717 9.641 1.332 1.00 0.00 H new ATOM 13 N ARG A 2 -4.123 8.199 4.532 1.00 0.00 N ATOM 14 CA ARG A 2 -3.768 6.930 5.233 1.00 0.00 C ATOM 15 C ARG A 2 -4.349 5.746 4.460 1.00 0.00 C ATOM 16 O ARG A 2 -5.412 5.836 3.878 1.00 0.00 O ATOM 17 CB ARG A 2 -4.350 6.947 6.651 1.00 0.00 C ATOM 18 CG ARG A 2 -3.996 5.641 7.370 1.00 0.00 C ATOM 19 CD ARG A 2 -4.623 5.638 8.765 1.00 0.00 C ATOM 20 NE ARG A 2 -4.032 6.739 9.578 1.00 0.00 N ATOM 21 CZ ARG A 2 -3.980 6.636 10.879 1.00 0.00 C ATOM 22 NH1 ARG A 2 -4.460 5.577 11.472 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.450 7.596 11.588 1.00 0.00 N ATOM 0 H ARG A 2 -5.106 8.464 4.589 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.683 6.836 5.288 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.955 7.798 7.206 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.432 7.068 6.609 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.358 4.788 6.796 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.914 5.538 7.446 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.703 5.766 8.690 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.449 4.678 9.252 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.668 7.573 9.118 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.877 4.828 10.919 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.418 5.499 12.488 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.077 8.425 11.126 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.409 7.517 12.604 1.00 0.00 H new ATOM 37 N ASP A 3 -3.665 4.634 4.455 1.00 0.00 N ATOM 38 CA ASP A 3 -4.184 3.446 3.724 1.00 0.00 C ATOM 39 C ASP A 3 -3.989 2.200 4.591 1.00 0.00 C ATOM 40 O ASP A 3 -3.126 2.158 5.449 1.00 0.00 O ATOM 41 CB ASP A 3 -3.435 3.286 2.402 1.00 0.00 C ATOM 42 CG ASP A 3 -4.350 2.604 1.383 1.00 0.00 C ATOM 43 OD1 ASP A 3 -5.259 1.909 1.805 1.00 0.00 O ATOM 44 OD2 ASP A 3 -4.126 2.792 0.198 1.00 0.00 O ATOM 0 H ASP A 3 -2.770 4.498 4.925 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.245 3.578 3.513 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.119 4.260 2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.532 2.694 2.551 1.00 0.00 H new ATOM 49 N ALA A 4 -4.796 1.192 4.391 1.00 0.00 N ATOM 50 CA ALA A 4 -4.674 -0.037 5.224 1.00 0.00 C ATOM 51 C ALA A 4 -3.902 -1.129 4.477 1.00 0.00 C ATOM 52 O ALA A 4 -2.745 -1.371 4.744 1.00 0.00 O ATOM 53 CB ALA A 4 -6.072 -0.551 5.568 1.00 0.00 C ATOM 0 H ALA A 4 -5.534 1.168 3.687 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.128 0.211 6.134 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.989 -1.451 6.178 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.615 0.214 6.123 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.610 -0.784 4.649 1.00 0.00 H new ATOM 59 N TYR A 5 -4.536 -1.809 3.566 1.00 0.00 N ATOM 60 CA TYR A 5 -3.831 -2.903 2.832 1.00 0.00 C ATOM 61 C TYR A 5 -3.366 -2.403 1.464 1.00 0.00 C ATOM 62 O TYR A 5 -2.642 -3.080 0.760 1.00 0.00 O ATOM 63 CB TYR A 5 -4.798 -4.070 2.628 1.00 0.00 C ATOM 64 CG TYR A 5 -5.586 -4.292 3.894 1.00 0.00 C ATOM 65 CD1 TYR A 5 -5.079 -5.121 4.901 1.00 0.00 C ATOM 66 CD2 TYR A 5 -6.826 -3.665 4.059 1.00 0.00 C ATOM 67 CE1 TYR A 5 -5.814 -5.324 6.075 1.00 0.00 C ATOM 68 CE2 TYR A 5 -7.562 -3.867 5.232 1.00 0.00 C ATOM 69 CZ TYR A 5 -7.056 -4.697 6.241 1.00 0.00 C ATOM 70 OH TYR A 5 -7.780 -4.897 7.398 1.00 0.00 O ATOM 0 H TYR A 5 -5.508 -1.659 3.296 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.966 -3.223 3.413 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.473 -3.857 1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.246 -4.973 2.367 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.121 -5.604 4.773 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.215 -3.025 3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.424 -5.964 6.853 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.519 -3.383 5.359 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.617 -4.389 7.352 1.00 0.00 H new ATOM 80 N ILE A 6 -3.787 -1.232 1.079 1.00 0.00 N ATOM 81 CA ILE A 6 -3.390 -0.697 -0.251 1.00 0.00 C ATOM 82 C ILE A 6 -2.322 0.384 -0.087 1.00 0.00 C ATOM 83 O ILE A 6 -2.345 1.157 0.847 1.00 0.00 O ATOM 84 CB ILE A 6 -4.621 -0.097 -0.931 1.00 0.00 C ATOM 85 CG1 ILE A 6 -5.711 -1.164 -1.041 1.00 0.00 C ATOM 86 CG2 ILE A 6 -4.247 0.390 -2.327 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.976 -0.538 -1.629 1.00 0.00 C ATOM 0 H ILE A 6 -4.390 -0.621 1.630 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.983 -1.505 -0.859 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.989 0.742 -0.340 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.370 -1.984 -1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.923 -1.586 -0.058 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.125 0.817 -2.811 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.469 1.149 -2.251 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.879 -0.448 -2.918 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.754 -1.297 -1.708 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.319 0.267 -0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.757 -0.138 -2.619 1.00 0.00 H new ATOM 99 N ALA A 7 -1.383 0.441 -0.995 1.00 0.00 N ATOM 100 CA ALA A 7 -0.310 1.470 -0.904 1.00 0.00 C ATOM 101 C ALA A 7 -0.371 2.377 -2.136 1.00 0.00 C ATOM 102 O ALA A 7 0.538 3.137 -2.403 1.00 0.00 O ATOM 103 CB ALA A 7 1.054 0.783 -0.841 1.00 0.00 C ATOM 0 H ALA A 7 -1.315 -0.184 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.454 2.068 -0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.838 1.537 -0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.096 0.137 0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.202 0.184 -1.740 1.00 0.00 H new ATOM 109 N LYS A 8 -1.441 2.304 -2.884 1.00 0.00 N ATOM 110 CA LYS A 8 -1.573 3.160 -4.098 1.00 0.00 C ATOM 111 C LYS A 8 -2.881 3.954 -4.005 1.00 0.00 C ATOM 112 O LYS A 8 -3.812 3.548 -3.338 1.00 0.00 O ATOM 113 CB LYS A 8 -1.601 2.287 -5.360 1.00 0.00 C ATOM 114 CG LYS A 8 -1.140 0.862 -5.036 1.00 0.00 C ATOM 115 CD LYS A 8 0.331 0.882 -4.620 1.00 0.00 C ATOM 116 CE LYS A 8 1.188 0.311 -5.752 1.00 0.00 C ATOM 117 NZ LYS A 8 2.630 0.481 -5.418 1.00 0.00 N ATOM 0 H LYS A 8 -2.232 1.685 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.722 3.839 -4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.610 2.265 -5.772 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.955 2.720 -6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.750 0.445 -4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.274 0.219 -5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.642 1.902 -4.393 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.471 0.296 -3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.960 -0.745 -5.898 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.958 0.819 -6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.183 0.554 -6.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.756 1.347 -4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.958 -0.339 -4.869 1.00 0.00 H new ATOM 131 N PRO A 9 -2.952 5.079 -4.670 1.00 0.00 N ATOM 132 CA PRO A 9 -4.170 5.940 -4.658 1.00 0.00 C ATOM 133 C PRO A 9 -5.377 5.254 -5.307 1.00 0.00 C ATOM 134 O PRO A 9 -6.492 5.368 -4.837 1.00 0.00 O ATOM 135 CB PRO A 9 -3.765 7.179 -5.462 1.00 0.00 C ATOM 136 CG PRO A 9 -2.582 6.768 -6.276 1.00 0.00 C ATOM 137 CD PRO A 9 -1.884 5.651 -5.503 1.00 0.00 C ATOM 0 HA PRO A 9 -4.482 6.170 -3.639 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.582 7.514 -6.101 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.516 8.009 -4.801 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.892 6.421 -7.262 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.908 7.610 -6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.458 4.906 -6.175 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.066 6.037 -4.895 1.00 0.00 H new ATOM 145 N HIS A 10 -5.164 4.544 -6.382 1.00 0.00 N ATOM 146 CA HIS A 10 -6.298 3.854 -7.059 1.00 0.00 C ATOM 147 C HIS A 10 -5.893 2.420 -7.408 1.00 0.00 C ATOM 148 O HIS A 10 -6.670 1.663 -7.955 1.00 0.00 O ATOM 149 CB HIS A 10 -6.661 4.607 -8.340 1.00 0.00 C ATOM 150 CG HIS A 10 -7.077 6.011 -7.995 1.00 0.00 C ATOM 151 ND1 HIS A 10 -6.173 7.065 -7.962 1.00 0.00 N ATOM 152 CD2 HIS A 10 -8.295 6.551 -7.666 1.00 0.00 C ATOM 153 CE1 HIS A 10 -6.856 8.174 -7.624 1.00 0.00 C ATOM 154 NE2 HIS A 10 -8.151 7.914 -7.434 1.00 0.00 N ATOM 0 H HIS A 10 -4.253 4.412 -6.821 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.159 3.834 -6.391 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.808 4.625 -9.018 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.470 4.094 -8.860 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.222 6.002 -7.598 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.411 9.153 -7.519 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.882 8.576 -7.173 1.00 0.00 H new ATOM 163 N ASN A 11 -4.679 2.046 -7.099 1.00 0.00 N ATOM 164 CA ASN A 11 -4.215 0.663 -7.415 1.00 0.00 C ATOM 165 C ASN A 11 -3.907 -0.082 -6.114 1.00 0.00 C ATOM 166 O ASN A 11 -3.886 0.496 -5.047 1.00 0.00 O ATOM 167 CB ASN A 11 -2.953 0.739 -8.279 1.00 0.00 C ATOM 168 CG ASN A 11 -3.265 1.508 -9.563 1.00 0.00 C ATOM 169 OD1 ASN A 11 -3.818 0.959 -10.496 1.00 0.00 O ATOM 170 ND2 ASN A 11 -2.938 2.769 -9.647 1.00 0.00 N ATOM 0 H ASN A 11 -3.988 2.640 -6.641 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.995 0.129 -7.958 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.152 1.235 -7.730 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.602 -0.265 -8.519 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.147 3.294 -10.496 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.474 3.229 -8.864 1.00 0.00 H new ATOM 177 N CYS A 12 -3.677 -1.366 -6.198 1.00 0.00 N ATOM 178 CA CYS A 12 -3.378 -2.160 -4.972 1.00 0.00 C ATOM 179 C CYS A 12 -1.943 -2.686 -5.041 1.00 0.00 C ATOM 180 O CYS A 12 -1.241 -2.480 -6.010 1.00 0.00 O ATOM 181 CB CYS A 12 -4.350 -3.338 -4.879 1.00 0.00 C ATOM 182 SG CYS A 12 -6.050 -2.716 -4.893 1.00 0.00 S ATOM 0 H CYS A 12 -3.684 -1.900 -7.067 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.489 -1.526 -4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.194 -4.020 -5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.166 -3.905 -3.966 1.00 0.00 H new ATOM 187 N VAL A 13 -1.500 -3.360 -4.014 1.00 0.00 N ATOM 188 CA VAL A 13 -0.108 -3.891 -4.018 1.00 0.00 C ATOM 189 C VAL A 13 -0.127 -5.375 -4.384 1.00 0.00 C ATOM 190 O VAL A 13 -0.934 -6.138 -3.891 1.00 0.00 O ATOM 191 CB VAL A 13 0.503 -3.728 -2.626 1.00 0.00 C ATOM 192 CG1 VAL A 13 1.976 -4.139 -2.663 1.00 0.00 C ATOM 193 CG2 VAL A 13 0.392 -2.268 -2.188 1.00 0.00 C ATOM 0 H VAL A 13 -2.041 -3.565 -3.174 1.00 0.00 H new ATOM 0 HA VAL A 13 0.485 -3.341 -4.748 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.033 -4.361 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.411 -4.023 -1.670 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.055 -5.181 -2.974 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.512 -3.507 -3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.828 -2.152 -1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.927 -1.634 -2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.658 -1.975 -2.160 1.00 0.00 H new ATOM 203 N TYR A 14 0.762 -5.791 -5.242 1.00 0.00 N ATOM 204 CA TYR A 14 0.800 -7.226 -5.636 1.00 0.00 C ATOM 205 C TYR A 14 1.312 -8.055 -4.456 1.00 0.00 C ATOM 206 O TYR A 14 2.455 -8.467 -4.419 1.00 0.00 O ATOM 207 CB TYR A 14 1.735 -7.398 -6.837 1.00 0.00 C ATOM 208 CG TYR A 14 2.606 -6.172 -6.972 1.00 0.00 C ATOM 209 CD1 TYR A 14 3.342 -5.712 -5.873 1.00 0.00 C ATOM 210 CD2 TYR A 14 2.676 -5.494 -8.196 1.00 0.00 C ATOM 211 CE1 TYR A 14 4.148 -4.573 -5.999 1.00 0.00 C ATOM 212 CE2 TYR A 14 3.481 -4.355 -8.320 1.00 0.00 C ATOM 213 CZ TYR A 14 4.218 -3.895 -7.222 1.00 0.00 C ATOM 214 OH TYR A 14 5.012 -2.773 -7.345 1.00 0.00 O ATOM 0 H TYR A 14 1.464 -5.199 -5.687 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.200 -7.563 -5.910 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.354 -8.285 -6.706 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.153 -7.547 -7.747 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.288 -6.235 -4.929 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.109 -5.850 -9.044 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.716 -4.218 -5.152 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.533 -3.831 -9.263 1.00 0.00 H new ATOM 0 HH TYR A 14 4.947 -2.425 -8.259 1.00 0.00 H new ATOM 224 N GLU A 15 0.473 -8.299 -3.487 1.00 0.00 N ATOM 225 CA GLU A 15 0.906 -9.095 -2.306 1.00 0.00 C ATOM 226 C GLU A 15 2.133 -8.440 -1.677 1.00 0.00 C ATOM 227 O GLU A 15 3.248 -8.641 -2.115 1.00 0.00 O ATOM 228 CB GLU A 15 1.267 -10.514 -2.746 1.00 0.00 C ATOM 229 CG GLU A 15 1.532 -11.378 -1.511 1.00 0.00 C ATOM 230 CD GLU A 15 1.987 -12.771 -1.950 1.00 0.00 C ATOM 231 OE1 GLU A 15 2.100 -12.987 -3.145 1.00 0.00 O ATOM 232 OE2 GLU A 15 2.216 -13.598 -1.083 1.00 0.00 O ATOM 0 H GLU A 15 -0.496 -7.980 -3.463 1.00 0.00 H new ATOM 0 HA GLU A 15 0.094 -9.134 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.455 -10.941 -3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.149 -10.495 -3.386 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.296 -10.914 -0.887 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.628 -11.453 -0.906 1.00 0.00 H new ATOM 239 N CYS A 16 1.941 -7.663 -0.650 1.00 0.00 N ATOM 240 CA CYS A 16 3.108 -7.010 0.002 1.00 0.00 C ATOM 241 C CYS A 16 4.003 -8.087 0.612 1.00 0.00 C ATOM 242 O CYS A 16 3.626 -8.765 1.547 1.00 0.00 O ATOM 243 CB CYS A 16 2.630 -6.062 1.104 1.00 0.00 C ATOM 244 SG CYS A 16 4.026 -5.646 2.172 1.00 0.00 S ATOM 0 H CYS A 16 1.033 -7.453 -0.236 1.00 0.00 H new ATOM 0 HA CYS A 16 3.665 -6.438 -0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.209 -5.157 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.838 -6.532 1.687 1.00 0.00 H new ATOM 249 N PHE A 17 5.185 -8.251 0.089 1.00 0.00 N ATOM 250 CA PHE A 17 6.104 -9.286 0.639 1.00 0.00 C ATOM 251 C PHE A 17 6.588 -8.855 2.024 1.00 0.00 C ATOM 252 O PHE A 17 6.872 -7.698 2.263 1.00 0.00 O ATOM 253 CB PHE A 17 7.297 -9.450 -0.304 1.00 0.00 C ATOM 254 CG PHE A 17 8.477 -9.985 0.467 1.00 0.00 C ATOM 255 CD1 PHE A 17 8.518 -11.332 0.842 1.00 0.00 C ATOM 256 CD2 PHE A 17 9.531 -9.131 0.809 1.00 0.00 C ATOM 257 CE1 PHE A 17 9.612 -11.826 1.562 1.00 0.00 C ATOM 258 CE2 PHE A 17 10.625 -9.623 1.527 1.00 0.00 C ATOM 259 CZ PHE A 17 10.666 -10.971 1.904 1.00 0.00 C ATOM 0 H PHE A 17 5.555 -7.714 -0.695 1.00 0.00 H new ATOM 0 HA PHE A 17 5.579 -10.237 0.727 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.041 -10.130 -1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 17 7.550 -8.492 -0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.705 -11.991 0.576 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.500 -8.091 0.518 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.643 -12.866 1.853 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.438 -8.963 1.791 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.511 -11.351 2.459 1.00 0.00 H new ATOM 269 N ASP A 18 6.672 -9.777 2.946 1.00 0.00 N ATOM 270 CA ASP A 18 7.121 -9.421 4.322 1.00 0.00 C ATOM 271 C ASP A 18 8.609 -9.068 4.314 1.00 0.00 C ATOM 272 O ASP A 18 9.425 -9.783 3.774 1.00 0.00 O ATOM 273 CB ASP A 18 6.887 -10.610 5.256 1.00 0.00 C ATOM 274 CG ASP A 18 5.384 -10.860 5.396 1.00 0.00 C ATOM 275 OD1 ASP A 18 4.621 -9.994 5.004 1.00 0.00 O ATOM 276 OD2 ASP A 18 5.024 -11.913 5.895 1.00 0.00 O ATOM 0 H ASP A 18 6.449 -10.762 2.805 1.00 0.00 H new ATOM 0 HA ASP A 18 6.552 -8.559 4.671 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.379 -11.499 4.861 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.326 -10.410 6.234 1.00 0.00 H new ATOM 281 N ALA A 19 8.964 -7.970 4.922 1.00 0.00 N ATOM 282 CA ALA A 19 10.396 -7.565 4.963 1.00 0.00 C ATOM 283 C ALA A 19 10.647 -6.740 6.226 1.00 0.00 C ATOM 284 O ALA A 19 9.747 -6.128 6.765 1.00 0.00 O ATOM 285 CB ALA A 19 10.725 -6.723 3.728 1.00 0.00 C ATOM 0 H ALA A 19 8.321 -7.334 5.394 1.00 0.00 H new ATOM 0 HA ALA A 19 11.029 -8.453 4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 19 11.774 -6.427 3.758 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.540 -7.309 2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.097 -5.833 3.717 1.00 0.00 H new ATOM 291 N PHE A 20 11.861 -6.713 6.704 1.00 0.00 N ATOM 292 CA PHE A 20 12.152 -5.922 7.932 1.00 0.00 C ATOM 293 C PHE A 20 11.742 -4.467 7.703 1.00 0.00 C ATOM 294 O PHE A 20 11.182 -3.826 8.570 1.00 0.00 O ATOM 295 CB PHE A 20 13.650 -5.989 8.239 1.00 0.00 C ATOM 296 CG PHE A 20 14.023 -7.400 8.627 1.00 0.00 C ATOM 297 CD1 PHE A 20 13.883 -7.821 9.954 1.00 0.00 C ATOM 298 CD2 PHE A 20 14.509 -8.286 7.658 1.00 0.00 C ATOM 299 CE1 PHE A 20 14.230 -9.129 10.314 1.00 0.00 C ATOM 300 CE2 PHE A 20 14.855 -9.594 8.017 1.00 0.00 C ATOM 301 CZ PHE A 20 14.716 -10.015 9.346 1.00 0.00 C ATOM 0 H PHE A 20 12.660 -7.202 6.300 1.00 0.00 H new ATOM 0 HA PHE A 20 11.592 -6.331 8.773 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.225 -5.676 7.367 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.897 -5.301 9.047 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.507 -7.137 10.701 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.617 -7.960 6.634 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.123 -9.454 11.338 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.229 -10.278 7.270 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.984 -11.024 9.624 1.00 0.00 H new ATOM 311 N SER A 21 12.014 -3.941 6.539 1.00 0.00 N ATOM 312 CA SER A 21 11.639 -2.529 6.249 1.00 0.00 C ATOM 313 C SER A 21 12.304 -2.084 4.946 1.00 0.00 C ATOM 314 O SER A 21 13.379 -1.519 4.951 1.00 0.00 O ATOM 315 CB SER A 21 12.120 -1.640 7.393 1.00 0.00 C ATOM 316 OG SER A 21 12.391 -0.337 6.893 1.00 0.00 O ATOM 0 H SER A 21 12.481 -4.430 5.775 1.00 0.00 H new ATOM 0 HA SER A 21 10.557 -2.448 6.150 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.362 -1.592 8.175 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.017 -2.063 7.845 1.00 0.00 H new ATOM 0 HG SER A 21 13.188 -0.364 6.324 1.00 0.00 H new ATOM 322 N SER A 22 11.678 -2.331 3.827 1.00 0.00 N ATOM 323 CA SER A 22 12.287 -1.915 2.533 1.00 0.00 C ATOM 324 C SER A 22 11.275 -2.088 1.398 1.00 0.00 C ATOM 325 O SER A 22 10.864 -1.131 0.772 1.00 0.00 O ATOM 326 CB SER A 22 13.519 -2.776 2.252 1.00 0.00 C ATOM 327 OG SER A 22 13.759 -2.808 0.851 1.00 0.00 O ATOM 0 H SER A 22 10.776 -2.801 3.754 1.00 0.00 H new ATOM 0 HA SER A 22 12.577 -0.866 2.595 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.387 -2.371 2.772 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.365 -3.787 2.630 1.00 0.00 H new ATOM 0 HG SER A 22 14.549 -3.358 0.667 1.00 0.00 H new ATOM 333 N TYR A 23 10.877 -3.300 1.120 1.00 0.00 N ATOM 334 CA TYR A 23 9.901 -3.523 0.015 1.00 0.00 C ATOM 335 C TYR A 23 8.606 -2.766 0.304 1.00 0.00 C ATOM 336 O TYR A 23 8.163 -1.947 -0.478 1.00 0.00 O ATOM 337 CB TYR A 23 9.592 -5.017 -0.091 1.00 0.00 C ATOM 338 CG TYR A 23 8.660 -5.257 -1.252 1.00 0.00 C ATOM 339 CD1 TYR A 23 9.178 -5.507 -2.527 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.275 -5.236 -1.049 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.311 -5.733 -3.603 1.00 0.00 C ATOM 342 CE2 TYR A 23 6.407 -5.463 -2.124 1.00 0.00 C ATOM 343 CZ TYR A 23 6.926 -5.712 -3.402 1.00 0.00 C ATOM 344 OH TYR A 23 6.071 -5.938 -4.461 1.00 0.00 O ATOM 0 H TYR A 23 11.184 -4.142 1.608 1.00 0.00 H new ATOM 0 HA TYR A 23 10.330 -3.163 -0.920 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.514 -5.581 -0.229 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.137 -5.372 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 23 10.247 -5.526 -2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.876 -5.045 -0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.711 -5.924 -4.588 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.338 -5.446 -1.969 1.00 0.00 H new ATOM 0 HH TYR A 23 5.950 -5.108 -4.967 1.00 0.00 H new ATOM 354 N CYS A 24 7.995 -3.031 1.422 1.00 0.00 N ATOM 355 CA CYS A 24 6.727 -2.327 1.763 1.00 0.00 C ATOM 356 C CYS A 24 7.023 -0.866 2.090 1.00 0.00 C ATOM 357 O CYS A 24 6.426 0.039 1.541 1.00 0.00 O ATOM 358 CB CYS A 24 6.076 -3.001 2.971 1.00 0.00 C ATOM 359 SG CYS A 24 4.409 -2.333 3.207 1.00 0.00 S ATOM 0 H CYS A 24 8.318 -3.705 2.116 1.00 0.00 H new ATOM 0 HA CYS A 24 6.048 -2.375 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.029 -4.079 2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.678 -2.831 3.864 1.00 0.00 H new ATOM 364 N ASN A 25 7.938 -0.630 2.987 1.00 0.00 N ATOM 365 CA ASN A 25 8.271 0.771 3.359 1.00 0.00 C ATOM 366 C ASN A 25 8.708 1.539 2.112 1.00 0.00 C ATOM 367 O ASN A 25 8.390 2.700 1.942 1.00 0.00 O ATOM 368 CB ASN A 25 9.408 0.768 4.382 1.00 0.00 C ATOM 369 CG ASN A 25 8.963 0.002 5.629 1.00 0.00 C ATOM 370 OD1 ASN A 25 7.837 -0.657 5.604 1.00 0.00 O flip ATOM 371 ND2 ASN A 25 9.651 -0.005 6.630 1.00 0.00 N flip ATOM 0 H ASN A 25 8.470 -1.348 3.479 1.00 0.00 H new ATOM 0 HA ASN A 25 7.394 1.252 3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.297 0.304 3.954 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.678 1.791 4.646 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.531 0.511 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.349 -0.527 7.453 1.00 0.00 H new ATOM 378 N GLY A 26 9.431 0.900 1.235 1.00 0.00 N ATOM 379 CA GLY A 26 9.881 1.596 -0.002 1.00 0.00 C ATOM 380 C GLY A 26 8.659 2.024 -0.814 1.00 0.00 C ATOM 381 O GLY A 26 8.569 3.145 -1.275 1.00 0.00 O ATOM 0 H GLY A 26 9.729 -0.072 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.484 2.467 0.256 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.513 0.935 -0.595 1.00 0.00 H new ATOM 385 N VAL A 27 7.715 1.141 -0.991 1.00 0.00 N ATOM 386 CA VAL A 27 6.497 1.500 -1.770 1.00 0.00 C ATOM 387 C VAL A 27 5.685 2.538 -0.993 1.00 0.00 C ATOM 388 O VAL A 27 5.198 3.503 -1.548 1.00 0.00 O ATOM 389 CB VAL A 27 5.646 0.248 -1.993 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.346 0.631 -2.704 1.00 0.00 C ATOM 391 CG2 VAL A 27 6.424 -0.747 -2.857 1.00 0.00 C ATOM 0 H VAL A 27 7.735 0.187 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 27 6.790 1.915 -2.734 1.00 0.00 H new ATOM 0 HB VAL A 27 5.412 -0.208 -1.031 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.741 -0.262 -2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.791 1.341 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.578 1.087 -3.666 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.820 -1.640 -3.017 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.657 -0.289 -3.818 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.350 -1.021 -2.352 1.00 0.00 H new ATOM 401 N CYS A 28 5.539 2.347 0.289 1.00 0.00 N ATOM 402 CA CYS A 28 4.761 3.320 1.106 1.00 0.00 C ATOM 403 C CYS A 28 5.432 4.692 1.034 1.00 0.00 C ATOM 404 O CYS A 28 4.776 5.714 0.980 1.00 0.00 O ATOM 405 CB CYS A 28 4.718 2.845 2.561 1.00 0.00 C ATOM 406 SG CYS A 28 3.544 3.858 3.496 1.00 0.00 S ATOM 0 H CYS A 28 5.926 1.558 0.807 1.00 0.00 H new ATOM 0 HA CYS A 28 3.744 3.392 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.423 1.796 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.710 2.915 3.007 1.00 0.00 H new ATOM 411 N THR A 29 6.735 4.724 1.032 1.00 0.00 N ATOM 412 CA THR A 29 7.450 6.029 0.963 1.00 0.00 C ATOM 413 C THR A 29 7.006 6.791 -0.286 1.00 0.00 C ATOM 414 O THR A 29 6.817 7.991 -0.258 1.00 0.00 O ATOM 415 CB THR A 29 8.959 5.783 0.896 1.00 0.00 C ATOM 416 OG1 THR A 29 9.351 4.954 1.981 1.00 0.00 O ATOM 417 CG2 THR A 29 9.699 7.120 0.980 1.00 0.00 C ATOM 0 H THR A 29 7.337 3.902 1.075 1.00 0.00 H new ATOM 0 HA THR A 29 7.215 6.616 1.851 1.00 0.00 H new ATOM 0 HB THR A 29 9.206 5.291 -0.045 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.263 4.013 1.722 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.774 6.945 0.932 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.398 7.756 0.147 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.453 7.613 1.920 1.00 0.00 H new ATOM 425 N LYS A 30 6.839 6.104 -1.382 1.00 0.00 N ATOM 426 CA LYS A 30 6.408 6.795 -2.630 1.00 0.00 C ATOM 427 C LYS A 30 5.064 7.478 -2.382 1.00 0.00 C ATOM 428 O LYS A 30 4.814 8.572 -2.849 1.00 0.00 O ATOM 429 CB LYS A 30 6.260 5.771 -3.758 1.00 0.00 C ATOM 430 CG LYS A 30 7.560 4.976 -3.915 1.00 0.00 C ATOM 431 CD LYS A 30 8.703 5.917 -4.303 1.00 0.00 C ATOM 432 CE LYS A 30 9.860 5.100 -4.880 1.00 0.00 C ATOM 433 NZ LYS A 30 11.152 5.761 -4.543 1.00 0.00 N ATOM 0 H LYS A 30 6.982 5.098 -1.468 1.00 0.00 H new ATOM 0 HA LYS A 30 7.153 7.538 -2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.434 5.094 -3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.019 6.278 -4.692 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.799 4.465 -2.982 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.436 4.207 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.356 6.645 -5.036 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.039 6.478 -3.431 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.841 4.088 -4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.755 5.014 -5.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.939 5.206 -4.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.168 6.719 -4.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.252 5.821 -3.510 1.00 0.00 H new ATOM 447 N ASN A 31 4.200 6.843 -1.641 1.00 0.00 N ATOM 448 CA ASN A 31 2.875 7.454 -1.347 1.00 0.00 C ATOM 449 C ASN A 31 3.089 8.790 -0.636 1.00 0.00 C ATOM 450 O ASN A 31 2.281 9.693 -0.724 1.00 0.00 O ATOM 451 CB ASN A 31 2.067 6.521 -0.442 1.00 0.00 C ATOM 452 CG ASN A 31 1.798 5.204 -1.173 1.00 0.00 C ATOM 453 OD1 ASN A 31 1.469 4.146 -0.484 1.00 0.00 O flip ATOM 454 ND2 ASN A 31 1.889 5.138 -2.383 1.00 0.00 N flip ATOM 0 H ASN A 31 4.355 5.925 -1.225 1.00 0.00 H new ATOM 0 HA ASN A 31 2.331 7.612 -2.278 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.613 6.331 0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.125 6.993 -0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.146 5.966 -2.921 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.708 4.255 -2.861 1.00 0.00 H new ATOM 461 N GLY A 32 4.173 8.913 0.081 1.00 0.00 N ATOM 462 CA GLY A 32 4.447 10.178 0.816 1.00 0.00 C ATOM 463 C GLY A 32 4.101 9.981 2.290 1.00 0.00 C ATOM 464 O GLY A 32 4.244 10.874 3.100 1.00 0.00 O ATOM 0 H GLY A 32 4.882 8.188 0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.496 10.456 0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.857 10.993 0.396 1.00 0.00 H new ATOM 468 N ALA A 33 3.647 8.809 2.643 1.00 0.00 N ATOM 469 CA ALA A 33 3.292 8.540 4.062 1.00 0.00 C ATOM 470 C ALA A 33 4.563 8.544 4.915 1.00 0.00 C ATOM 471 O ALA A 33 5.629 8.181 4.458 1.00 0.00 O ATOM 472 CB ALA A 33 2.610 7.174 4.169 1.00 0.00 C ATOM 0 H ALA A 33 3.507 8.025 2.006 1.00 0.00 H new ATOM 0 HA ALA A 33 2.612 9.314 4.419 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.350 6.978 5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.705 7.171 3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.289 6.399 3.812 1.00 0.00 H new ATOM 478 N LYS A 34 4.460 8.954 6.149 1.00 0.00 N ATOM 479 CA LYS A 34 5.663 8.986 7.029 1.00 0.00 C ATOM 480 C LYS A 34 6.270 7.584 7.128 1.00 0.00 C ATOM 481 O LYS A 34 7.433 7.379 6.846 1.00 0.00 O ATOM 482 CB LYS A 34 5.240 9.445 8.426 1.00 0.00 C ATOM 483 CG LYS A 34 6.471 9.590 9.324 1.00 0.00 C ATOM 484 CD LYS A 34 6.168 8.976 10.692 1.00 0.00 C ATOM 485 CE LYS A 34 4.877 9.580 11.249 1.00 0.00 C ATOM 486 NZ LYS A 34 5.028 9.815 12.713 1.00 0.00 N ATOM 0 H LYS A 34 3.594 9.269 6.587 1.00 0.00 H new ATOM 0 HA LYS A 34 6.401 9.671 6.613 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.713 10.397 8.361 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.546 8.725 8.860 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.328 9.093 8.870 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.734 10.642 9.434 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.067 7.894 10.602 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.995 9.163 11.377 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.653 10.518 10.741 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.039 8.908 11.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.150 10.225 13.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.222 8.912 13.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.817 10.472 12.880 1.00 0.00 H new ATOM 500 N SER A 35 5.490 6.618 7.530 1.00 0.00 N ATOM 501 CA SER A 35 6.020 5.232 7.652 1.00 0.00 C ATOM 502 C SER A 35 4.927 4.236 7.265 1.00 0.00 C ATOM 503 O SER A 35 3.752 4.548 7.295 1.00 0.00 O ATOM 504 CB SER A 35 6.458 4.976 9.094 1.00 0.00 C ATOM 505 OG SER A 35 7.084 3.702 9.175 1.00 0.00 O ATOM 0 H SER A 35 4.507 6.730 7.779 1.00 0.00 H new ATOM 0 HA SER A 35 6.876 5.110 6.988 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.148 5.754 9.421 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.596 5.014 9.760 1.00 0.00 H new ATOM 0 HG SER A 35 7.368 3.535 10.098 1.00 0.00 H new ATOM 511 N GLY A 36 5.299 3.040 6.904 1.00 0.00 N ATOM 512 CA GLY A 36 4.270 2.035 6.522 1.00 0.00 C ATOM 513 C GLY A 36 4.667 0.650 7.037 1.00 0.00 C ATOM 514 O GLY A 36 5.830 0.357 7.234 1.00 0.00 O ATOM 0 H GLY A 36 6.265 2.717 6.857 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.302 2.320 6.934 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.160 2.010 5.438 1.00 0.00 H new ATOM 518 N TYR A 37 3.701 -0.205 7.253 1.00 0.00 N ATOM 519 CA TYR A 37 4.003 -1.579 7.751 1.00 0.00 C ATOM 520 C TYR A 37 3.341 -2.606 6.830 1.00 0.00 C ATOM 521 O TYR A 37 2.337 -2.332 6.205 1.00 0.00 O ATOM 522 CB TYR A 37 3.446 -1.746 9.167 1.00 0.00 C ATOM 523 CG TYR A 37 3.942 -0.627 10.047 1.00 0.00 C ATOM 524 CD1 TYR A 37 5.304 -0.529 10.356 1.00 0.00 C ATOM 525 CD2 TYR A 37 3.039 0.314 10.555 1.00 0.00 C ATOM 526 CE1 TYR A 37 5.764 0.510 11.173 1.00 0.00 C ATOM 527 CE2 TYR A 37 3.498 1.354 11.373 1.00 0.00 C ATOM 528 CZ TYR A 37 4.861 1.452 11.682 1.00 0.00 C ATOM 529 OH TYR A 37 5.313 2.476 12.488 1.00 0.00 O ATOM 0 H TYR A 37 2.711 -0.009 7.105 1.00 0.00 H new ATOM 0 HA TYR A 37 5.082 -1.731 7.762 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.356 -1.745 9.141 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.754 -2.708 9.578 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.000 -1.256 9.964 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.988 0.238 10.316 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.815 0.585 11.411 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.802 2.080 11.765 1.00 0.00 H new ATOM 0 HH TYR A 37 4.558 3.041 12.754 1.00 0.00 H new ATOM 539 N CYS A 38 3.888 -3.787 6.745 1.00 0.00 N ATOM 540 CA CYS A 38 3.278 -4.824 5.872 1.00 0.00 C ATOM 541 C CYS A 38 2.445 -5.773 6.731 1.00 0.00 C ATOM 542 O CYS A 38 2.948 -6.416 7.631 1.00 0.00 O ATOM 543 CB CYS A 38 4.380 -5.600 5.157 1.00 0.00 C ATOM 544 SG CYS A 38 3.656 -6.653 3.881 1.00 0.00 S ATOM 0 H CYS A 38 4.730 -4.077 7.242 1.00 0.00 H new ATOM 0 HA CYS A 38 2.637 -4.352 5.128 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.093 -4.908 4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.933 -6.208 5.873 1.00 0.00 H new ATOM 549 N GLN A 39 1.171 -5.851 6.462 1.00 0.00 N ATOM 550 CA GLN A 39 0.284 -6.741 7.261 1.00 0.00 C ATOM 551 C GLN A 39 -0.297 -7.832 6.361 1.00 0.00 C ATOM 552 O GLN A 39 0.108 -7.994 5.225 1.00 0.00 O ATOM 553 CB GLN A 39 -0.848 -5.907 7.866 1.00 0.00 C ATOM 554 CG GLN A 39 -0.249 -4.864 8.814 1.00 0.00 C ATOM 555 CD GLN A 39 -1.369 -4.065 9.482 1.00 0.00 C ATOM 556 OE1 GLN A 39 -2.606 -4.276 9.127 1.00 0.00 O flip ATOM 557 NE2 GLN A 39 -1.115 -3.235 10.331 1.00 0.00 N flip ATOM 0 H GLN A 39 0.704 -5.333 5.718 1.00 0.00 H new ATOM 0 HA GLN A 39 0.857 -7.211 8.060 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.416 -5.415 7.077 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.543 -6.551 8.405 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.361 -5.356 9.572 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.409 -4.193 8.262 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.148 -3.069 10.609 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.869 -2.703 10.766 1.00 0.00 H new ATOM 566 N ILE A 40 -1.237 -8.587 6.858 1.00 0.00 N ATOM 567 CA ILE A 40 -1.831 -9.672 6.032 1.00 0.00 C ATOM 568 C ILE A 40 -3.085 -9.155 5.325 1.00 0.00 C ATOM 569 O ILE A 40 -3.750 -8.252 5.794 1.00 0.00 O ATOM 570 CB ILE A 40 -2.189 -10.860 6.932 1.00 0.00 C ATOM 571 CG1 ILE A 40 -3.306 -10.463 7.906 1.00 0.00 C ATOM 572 CG2 ILE A 40 -0.954 -11.287 7.728 1.00 0.00 C ATOM 573 CD1 ILE A 40 -3.665 -11.663 8.783 1.00 0.00 C ATOM 0 H ILE A 40 -1.619 -8.499 7.800 1.00 0.00 H new ATOM 0 HA ILE A 40 -1.109 -9.995 5.281 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.532 -11.687 6.310 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.982 -9.628 8.528 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.183 -10.127 7.353 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.208 -12.132 8.368 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.161 -11.579 7.040 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.612 -10.455 8.344 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.459 -11.383 9.476 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.006 -12.485 8.153 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.786 -11.978 9.346 1.00 0.00 H new ATOM 585 N LEU A 41 -3.403 -9.718 4.194 1.00 0.00 N ATOM 586 CA LEU A 41 -4.601 -9.263 3.439 1.00 0.00 C ATOM 587 C LEU A 41 -5.825 -10.051 3.910 1.00 0.00 C ATOM 588 O LEU A 41 -5.781 -11.258 4.046 1.00 0.00 O ATOM 589 CB LEU A 41 -4.369 -9.511 1.944 1.00 0.00 C ATOM 590 CG LEU A 41 -5.481 -8.849 1.130 1.00 0.00 C ATOM 591 CD1 LEU A 41 -5.389 -7.328 1.271 1.00 0.00 C ATOM 592 CD2 LEU A 41 -5.326 -9.232 -0.344 1.00 0.00 C ATOM 0 H LEU A 41 -2.881 -10.478 3.758 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.771 -8.200 3.612 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.400 -9.111 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.347 -10.582 1.743 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.449 -9.188 1.499 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.183 -6.860 0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.497 -7.053 2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.421 -6.986 0.904 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.118 -8.762 -0.927 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.356 -8.893 -0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.394 -10.315 -0.448 1.00 0.00 H new ATOM 604 N GLY A 42 -6.922 -9.384 4.162 1.00 0.00 N ATOM 605 CA GLY A 42 -8.141 -10.112 4.623 1.00 0.00 C ATOM 606 C GLY A 42 -8.321 -11.351 3.751 1.00 0.00 C ATOM 607 O GLY A 42 -8.824 -12.367 4.185 1.00 0.00 O ATOM 0 H GLY A 42 -7.026 -8.374 4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.039 -10.397 5.670 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.017 -9.468 4.552 1.00 0.00 H new ATOM 611 N THR A 43 -7.890 -11.269 2.525 1.00 0.00 N ATOM 612 CA THR A 43 -8.000 -12.428 1.604 1.00 0.00 C ATOM 613 C THR A 43 -6.596 -12.976 1.363 1.00 0.00 C ATOM 614 O THR A 43 -5.628 -12.459 1.879 1.00 0.00 O ATOM 615 CB THR A 43 -8.614 -11.977 0.276 1.00 0.00 C ATOM 616 OG1 THR A 43 -7.668 -11.194 -0.438 1.00 0.00 O ATOM 617 CG2 THR A 43 -9.870 -11.147 0.547 1.00 0.00 C ATOM 0 H THR A 43 -7.461 -10.437 2.119 1.00 0.00 H new ATOM 0 HA THR A 43 -8.637 -13.198 2.039 1.00 0.00 H new ATOM 0 HB THR A 43 -8.883 -12.851 -0.317 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.058 -10.906 -1.289 1.00 0.00 H new ATOM 0 HG21 THR A 43 -10.306 -10.827 -0.399 1.00 0.00 H new ATOM 0 HG22 THR A 43 -10.594 -11.751 1.094 1.00 0.00 H new ATOM 0 HG23 THR A 43 -9.606 -10.271 1.140 1.00 0.00 H new ATOM 625 N TYR A 44 -6.464 -14.017 0.596 1.00 0.00 N ATOM 626 CA TYR A 44 -5.106 -14.573 0.348 1.00 0.00 C ATOM 627 C TYR A 44 -4.173 -13.443 -0.092 1.00 0.00 C ATOM 628 O TYR A 44 -4.612 -12.396 -0.523 1.00 0.00 O ATOM 629 CB TYR A 44 -5.187 -15.630 -0.751 1.00 0.00 C ATOM 630 CG TYR A 44 -6.118 -16.728 -0.308 1.00 0.00 C ATOM 631 CD1 TYR A 44 -5.627 -17.800 0.443 1.00 0.00 C ATOM 632 CD2 TYR A 44 -7.473 -16.671 -0.648 1.00 0.00 C ATOM 633 CE1 TYR A 44 -6.494 -18.820 0.855 1.00 0.00 C ATOM 634 CE2 TYR A 44 -8.341 -17.690 -0.238 1.00 0.00 C ATOM 635 CZ TYR A 44 -7.851 -18.765 0.514 1.00 0.00 C ATOM 636 OH TYR A 44 -8.706 -19.771 0.919 1.00 0.00 O ATOM 0 H TYR A 44 -7.230 -14.505 0.132 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.720 -15.029 1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.546 -15.183 -1.678 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.197 -16.036 -0.956 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.580 -17.842 0.705 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.850 -15.841 -1.227 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.116 -19.649 1.435 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.388 -17.647 -0.501 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.612 -19.578 0.600 1.00 0.00 H new ATOM 646 N GLY A 45 -2.889 -13.643 0.018 1.00 0.00 N ATOM 647 CA GLY A 45 -1.931 -12.576 -0.389 1.00 0.00 C ATOM 648 C GLY A 45 -1.600 -11.693 0.818 1.00 0.00 C ATOM 649 O GLY A 45 -1.894 -12.032 1.947 1.00 0.00 O ATOM 0 H GLY A 45 -2.461 -14.499 0.372 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.020 -13.024 -0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.362 -11.971 -1.187 1.00 0.00 H new ATOM 653 N ASN A 46 -0.985 -10.564 0.586 1.00 0.00 N ATOM 654 CA ASN A 46 -0.627 -9.659 1.709 1.00 0.00 C ATOM 655 C ASN A 46 -0.900 -8.210 1.301 1.00 0.00 C ATOM 656 O ASN A 46 -1.204 -7.927 0.160 1.00 0.00 O ATOM 657 CB ASN A 46 0.858 -9.825 2.031 1.00 0.00 C ATOM 658 CG ASN A 46 1.029 -10.836 3.166 1.00 0.00 C ATOM 659 OD1 ASN A 46 1.172 -12.019 2.924 1.00 0.00 O ATOM 660 ND2 ASN A 46 1.019 -10.420 4.402 1.00 0.00 N ATOM 0 H ASN A 46 -0.715 -10.231 -0.339 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.224 -9.907 2.587 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.396 -10.163 1.146 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.287 -8.865 2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.131 -11.087 5.166 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.899 -9.428 4.605 1.00 0.00 H new ATOM 667 N GLY A 47 -0.796 -7.287 2.221 1.00 0.00 N ATOM 668 CA GLY A 47 -1.054 -5.861 1.868 1.00 0.00 C ATOM 669 C GLY A 47 -0.044 -4.954 2.576 1.00 0.00 C ATOM 670 O GLY A 47 0.609 -5.351 3.521 1.00 0.00 O ATOM 0 H GLY A 47 -0.545 -7.458 3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.982 -5.726 0.789 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.068 -5.584 2.157 1.00 0.00 H new ATOM 674 N CYS A 48 0.079 -3.733 2.128 1.00 0.00 N ATOM 675 CA CYS A 48 1.032 -2.789 2.770 1.00 0.00 C ATOM 676 C CYS A 48 0.255 -1.805 3.644 1.00 0.00 C ATOM 677 O CYS A 48 -0.898 -1.519 3.393 1.00 0.00 O ATOM 678 CB CYS A 48 1.807 -2.026 1.696 1.00 0.00 C ATOM 679 SG CYS A 48 3.442 -2.777 1.489 1.00 0.00 S ATOM 0 H CYS A 48 -0.444 -3.349 1.341 1.00 0.00 H new ATOM 0 HA CYS A 48 1.737 -3.347 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.262 -2.049 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.909 -0.979 1.980 1.00 0.00 H new ATOM 684 N TRP A 49 0.874 -1.293 4.674 1.00 0.00 N ATOM 685 CA TRP A 49 0.175 -0.337 5.577 1.00 0.00 C ATOM 686 C TRP A 49 0.864 1.029 5.510 1.00 0.00 C ATOM 687 O TRP A 49 2.073 1.115 5.477 1.00 0.00 O ATOM 688 CB TRP A 49 0.238 -0.879 7.007 1.00 0.00 C ATOM 689 CG TRP A 49 -0.901 -0.337 7.806 1.00 0.00 C ATOM 690 CD1 TRP A 49 -0.838 0.750 8.604 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.263 -0.842 7.907 1.00 0.00 C ATOM 692 NE1 TRP A 49 -2.078 0.953 9.184 1.00 0.00 N ATOM 693 CE2 TRP A 49 -2.991 -0.004 8.785 1.00 0.00 C ATOM 694 CE3 TRP A 49 -2.933 -1.933 7.324 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -4.334 -0.240 9.075 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -4.286 -2.174 7.615 1.00 0.00 C ATOM 697 CH2 TRP A 49 -4.985 -1.328 8.488 1.00 0.00 C ATOM 0 H TRP A 49 1.840 -1.498 4.929 1.00 0.00 H new ATOM 0 HA TRP A 49 -0.865 -0.224 5.269 1.00 0.00 H new ATOM 0 HB2 TRP A 49 0.199 -1.968 6.994 1.00 0.00 H new ATOM 0 HB3 TRP A 49 1.184 -0.599 7.470 1.00 0.00 H new ATOM 0 HD1 TRP A 49 0.038 1.362 8.764 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.292 1.715 9.827 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -2.404 -2.589 6.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.868 0.414 9.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -4.791 -3.016 7.164 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -6.026 -1.517 8.706 1.00 0.00 H new ATOM 708 N CYS A 50 0.105 2.097 5.490 1.00 0.00 N ATOM 709 CA CYS A 50 0.730 3.455 5.429 1.00 0.00 C ATOM 710 C CYS A 50 0.056 4.385 6.442 1.00 0.00 C ATOM 711 O CYS A 50 -1.145 4.572 6.421 1.00 0.00 O ATOM 712 CB CYS A 50 0.568 4.030 4.019 1.00 0.00 C ATOM 713 SG CYS A 50 1.727 3.210 2.894 1.00 0.00 S ATOM 0 H CYS A 50 -0.915 2.088 5.513 1.00 0.00 H new ATOM 0 HA CYS A 50 1.790 3.372 5.669 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.455 3.886 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.753 5.104 4.029 1.00 0.00 H new ATOM 718 N ILE A 51 0.825 4.971 7.325 1.00 0.00 N ATOM 719 CA ILE A 51 0.244 5.896 8.342 1.00 0.00 C ATOM 720 C ILE A 51 0.931 7.260 8.257 1.00 0.00 C ATOM 721 O ILE A 51 2.142 7.353 8.219 1.00 0.00 O ATOM 722 CB ILE A 51 0.450 5.312 9.740 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.258 3.961 9.830 1.00 0.00 C ATOM 724 CG2 ILE A 51 -0.133 6.264 10.785 1.00 0.00 C ATOM 725 CD1 ILE A 51 0.602 2.984 10.632 1.00 0.00 C ATOM 0 H ILE A 51 1.836 4.847 7.384 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.822 6.016 8.148 1.00 0.00 H new ATOM 0 HB ILE A 51 1.516 5.181 9.927 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -1.231 4.080 10.306 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.438 3.566 8.830 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.015 5.846 11.781 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.369 7.229 10.718 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.199 6.397 10.602 1.00 0.00 H new ATOM 0 HD11 ILE A 51 0.096 2.021 10.695 1.00 0.00 H new ATOM 0 HD12 ILE A 51 1.565 2.856 10.137 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.760 3.378 11.636 1.00 0.00 H new ATOM 737 N ALA A 52 0.167 8.321 8.235 1.00 0.00 N ATOM 738 CA ALA A 52 0.780 9.677 8.160 1.00 0.00 C ATOM 739 C ALA A 52 -0.314 10.745 8.220 1.00 0.00 C ATOM 740 O ALA A 52 -0.400 11.506 9.163 1.00 0.00 O ATOM 741 CB ALA A 52 1.549 9.820 6.845 1.00 0.00 C ATOM 0 H ALA A 52 -0.852 8.306 8.266 1.00 0.00 H new ATOM 0 HA ALA A 52 1.461 9.807 9.001 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.997 10.812 6.791 1.00 0.00 H new ATOM 0 HB2 ALA A 52 2.334 9.065 6.798 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.865 9.685 6.007 1.00 0.00 H new ATOM 747 N LEU A 53 -1.141 10.813 7.214 1.00 0.00 N ATOM 748 CA LEU A 53 -2.225 11.838 7.201 1.00 0.00 C ATOM 749 C LEU A 53 -3.557 11.185 6.805 1.00 0.00 C ATOM 750 O LEU A 53 -3.899 11.131 5.640 1.00 0.00 O ATOM 751 CB LEU A 53 -1.869 12.928 6.183 1.00 0.00 C ATOM 752 CG LEU A 53 -3.043 13.897 6.020 1.00 0.00 C ATOM 753 CD1 LEU A 53 -3.527 14.356 7.395 1.00 0.00 C ATOM 754 CD2 LEU A 53 -2.586 15.111 5.210 1.00 0.00 C ATOM 0 H LEU A 53 -1.114 10.202 6.398 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.324 12.275 8.195 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.983 13.470 6.513 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.625 12.474 5.222 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.859 13.394 5.501 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -4.363 15.046 7.275 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -3.850 13.491 7.974 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.714 14.859 7.918 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -3.419 15.804 5.091 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.770 15.611 5.732 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.243 14.785 4.228 1.00 0.00 H new ATOM 766 N PRO A 54 -4.306 10.683 7.759 1.00 0.00 N ATOM 767 CA PRO A 54 -5.613 10.027 7.476 1.00 0.00 C ATOM 768 C PRO A 54 -6.716 11.042 7.158 1.00 0.00 C ATOM 769 O PRO A 54 -7.679 10.734 6.484 1.00 0.00 O ATOM 770 CB PRO A 54 -5.934 9.266 8.763 1.00 0.00 C ATOM 771 CG PRO A 54 -5.170 9.951 9.850 1.00 0.00 C ATOM 772 CD PRO A 54 -3.996 10.690 9.199 1.00 0.00 C ATOM 0 HA PRO A 54 -5.557 9.383 6.599 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -7.004 9.282 8.969 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -5.641 8.219 8.680 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.812 10.650 10.387 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -4.809 9.226 10.579 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -3.907 11.707 9.581 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.050 10.189 9.403 1.00 0.00 H new ATOM 780 N ASP A 55 -6.582 12.248 7.636 1.00 0.00 N ATOM 781 CA ASP A 55 -7.622 13.279 7.356 1.00 0.00 C ATOM 782 C ASP A 55 -7.771 13.451 5.844 1.00 0.00 C ATOM 783 O ASP A 55 -8.853 13.676 5.338 1.00 0.00 O ATOM 784 CB ASP A 55 -7.201 14.611 7.981 1.00 0.00 C ATOM 785 CG ASP A 55 -8.368 15.598 7.913 1.00 0.00 C ATOM 786 OD1 ASP A 55 -9.439 15.189 7.497 1.00 0.00 O ATOM 787 OD2 ASP A 55 -8.170 16.745 8.278 1.00 0.00 O ATOM 0 H ASP A 55 -5.799 12.565 8.208 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.574 12.962 7.783 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.899 14.459 9.017 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -6.337 15.016 7.453 1.00 0.00 H new ATOM 792 N ASN A 56 -6.692 13.350 5.119 1.00 0.00 N ATOM 793 CA ASN A 56 -6.765 13.511 3.640 1.00 0.00 C ATOM 794 C ASN A 56 -7.417 12.275 3.020 1.00 0.00 C ATOM 795 O ASN A 56 -7.226 11.171 3.486 1.00 0.00 O ATOM 796 CB ASN A 56 -5.354 13.685 3.076 1.00 0.00 C ATOM 797 CG ASN A 56 -5.438 14.183 1.632 1.00 0.00 C ATOM 798 OD1 ASN A 56 -6.511 14.276 1.070 1.00 0.00 O ATOM 799 ND2 ASN A 56 -4.342 14.513 1.005 1.00 0.00 N ATOM 0 H ASN A 56 -5.760 13.162 5.488 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.362 14.391 3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.793 14.395 3.684 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -4.816 12.738 3.114 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.386 14.849 0.043 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.441 14.435 1.477 1.00 0.00 H new ATOM 806 N VAL A 57 -8.183 12.463 1.972 1.00 0.00 N ATOM 807 CA VAL A 57 -8.864 11.314 1.300 1.00 0.00 C ATOM 808 C VAL A 57 -7.975 10.065 1.378 1.00 0.00 C ATOM 809 O VAL A 57 -7.065 9.900 0.590 1.00 0.00 O ATOM 810 CB VAL A 57 -9.105 11.665 -0.169 1.00 0.00 C ATOM 811 CG1 VAL A 57 -9.755 10.477 -0.879 1.00 0.00 C ATOM 812 CG2 VAL A 57 -10.031 12.880 -0.256 1.00 0.00 C ATOM 0 H VAL A 57 -8.366 13.373 1.550 1.00 0.00 H new ATOM 0 HA VAL A 57 -9.813 11.115 1.798 1.00 0.00 H new ATOM 0 HB VAL A 57 -8.154 11.897 -0.648 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.926 10.728 -1.926 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.096 9.611 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.707 10.244 -0.401 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.204 13.132 -1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -10.982 12.648 0.223 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -9.568 13.728 0.249 1.00 0.00 H new ATOM 822 N PRO A 58 -8.226 9.195 2.328 1.00 0.00 N ATOM 823 CA PRO A 58 -7.426 7.956 2.510 1.00 0.00 C ATOM 824 C PRO A 58 -7.923 6.805 1.630 1.00 0.00 C ATOM 825 O PRO A 58 -7.225 6.333 0.754 1.00 0.00 O ATOM 826 CB PRO A 58 -7.632 7.637 3.988 1.00 0.00 C ATOM 827 CG PRO A 58 -9.002 8.142 4.311 1.00 0.00 C ATOM 828 CD PRO A 58 -9.302 9.285 3.333 1.00 0.00 C ATOM 0 HA PRO A 58 -6.382 8.089 2.226 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -7.553 6.566 4.174 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -6.877 8.124 4.605 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -9.740 7.346 4.211 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -9.050 8.494 5.342 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -10.285 9.170 2.875 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -9.296 10.252 3.837 1.00 0.00 H new ATOM 836 N ILE A 59 -9.131 6.358 1.853 1.00 0.00 N ATOM 837 CA ILE A 59 -9.689 5.248 1.035 1.00 0.00 C ATOM 838 C ILE A 59 -10.923 5.758 0.291 1.00 0.00 C ATOM 839 O ILE A 59 -11.789 6.386 0.867 1.00 0.00 O ATOM 840 CB ILE A 59 -10.085 4.087 1.949 1.00 0.00 C ATOM 841 CG1 ILE A 59 -8.865 3.631 2.754 1.00 0.00 C ATOM 842 CG2 ILE A 59 -10.600 2.922 1.102 1.00 0.00 C ATOM 843 CD1 ILE A 59 -9.290 2.572 3.771 1.00 0.00 C ATOM 0 H ILE A 59 -9.757 6.719 2.573 1.00 0.00 H new ATOM 0 HA ILE A 59 -8.942 4.901 0.321 1.00 0.00 H new ATOM 0 HB ILE A 59 -10.869 4.415 2.631 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -8.107 3.224 2.085 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.415 4.482 3.266 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -10.882 2.095 1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -11.469 3.245 0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.816 2.595 0.419 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -8.421 2.248 4.344 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -10.033 2.995 4.447 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.719 1.717 3.248 1.00 0.00 H new ATOM 855 N ARG A 60 -11.008 5.500 -0.983 1.00 0.00 N ATOM 856 CA ARG A 60 -12.183 5.977 -1.758 1.00 0.00 C ATOM 857 C ARG A 60 -12.637 4.882 -2.722 1.00 0.00 C ATOM 858 O ARG A 60 -13.765 4.862 -3.170 1.00 0.00 O ATOM 859 CB ARG A 60 -11.784 7.217 -2.558 1.00 0.00 C ATOM 860 CG ARG A 60 -10.787 6.810 -3.644 1.00 0.00 C ATOM 861 CD ARG A 60 -10.149 8.059 -4.249 1.00 0.00 C ATOM 862 NE ARG A 60 -11.215 8.971 -4.749 1.00 0.00 N ATOM 863 CZ ARG A 60 -11.801 8.726 -5.889 1.00 0.00 C ATOM 864 NH1 ARG A 60 -11.453 7.683 -6.592 1.00 0.00 N ATOM 865 NH2 ARG A 60 -12.736 9.525 -6.326 1.00 0.00 N ATOM 0 H ARG A 60 -10.314 4.980 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 60 -12.997 6.221 -1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -12.665 7.674 -3.008 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -11.339 7.963 -1.899 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -10.017 6.165 -3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -11.293 6.236 -4.420 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -9.542 8.568 -3.501 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -9.482 7.780 -5.065 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.487 9.787 -4.201 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -10.722 7.058 -6.251 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -11.912 7.492 -7.483 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -13.008 10.340 -5.777 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -13.195 9.334 -7.217 1.00 0.00 H new ATOM 879 N ILE A 61 -11.761 3.972 -3.048 1.00 0.00 N ATOM 880 CA ILE A 61 -12.139 2.881 -3.988 1.00 0.00 C ATOM 881 C ILE A 61 -12.551 1.638 -3.191 1.00 0.00 C ATOM 882 O ILE A 61 -12.125 1.445 -2.069 1.00 0.00 O ATOM 883 CB ILE A 61 -10.947 2.545 -4.891 1.00 0.00 C ATOM 884 CG1 ILE A 61 -9.637 2.815 -4.146 1.00 0.00 C ATOM 885 CG2 ILE A 61 -11.001 3.414 -6.148 1.00 0.00 C ATOM 886 CD1 ILE A 61 -9.587 1.975 -2.868 1.00 0.00 C ATOM 0 H ILE A 61 -10.801 3.937 -2.704 1.00 0.00 H new ATOM 0 HA ILE A 61 -12.976 3.207 -4.605 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.994 1.492 -5.168 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -8.788 2.573 -4.785 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -9.559 3.874 -3.900 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -10.154 3.176 -6.791 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -11.930 3.220 -6.685 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -10.958 4.466 -5.865 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.653 2.170 -2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -10.428 2.238 -2.226 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -9.644 0.917 -3.125 1.00 0.00 H new ATOM 898 N PRO A 62 -13.375 0.803 -3.768 1.00 0.00 N ATOM 899 CA PRO A 62 -13.857 -0.443 -3.103 1.00 0.00 C ATOM 900 C PRO A 62 -12.732 -1.461 -2.897 1.00 0.00 C ATOM 901 O PRO A 62 -12.900 -2.458 -2.223 1.00 0.00 O ATOM 902 CB PRO A 62 -14.910 -0.999 -4.066 1.00 0.00 C ATOM 903 CG PRO A 62 -14.599 -0.394 -5.396 1.00 0.00 C ATOM 904 CD PRO A 62 -13.938 0.954 -5.119 1.00 0.00 C ATOM 0 HA PRO A 62 -14.249 -0.238 -2.107 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -14.865 -2.087 -4.110 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -15.916 -0.735 -3.741 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -13.935 -1.040 -5.970 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -15.507 -0.266 -5.985 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -13.163 1.177 -5.852 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -14.660 1.769 -5.162 1.00 0.00 H new ATOM 912 N GLY A 63 -11.589 -1.223 -3.479 1.00 0.00 N ATOM 913 CA GLY A 63 -10.462 -2.183 -3.323 1.00 0.00 C ATOM 914 C GLY A 63 -10.573 -3.259 -4.404 1.00 0.00 C ATOM 915 O GLY A 63 -10.047 -4.347 -4.270 1.00 0.00 O ATOM 0 H GLY A 63 -11.387 -0.406 -4.055 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.509 -1.662 -3.407 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.490 -2.639 -2.333 1.00 0.00 H new ATOM 919 N LYS A 64 -11.257 -2.959 -5.472 1.00 0.00 N ATOM 920 CA LYS A 64 -11.415 -3.954 -6.569 1.00 0.00 C ATOM 921 C LYS A 64 -10.037 -4.406 -7.056 1.00 0.00 C ATOM 922 O LYS A 64 -9.845 -5.547 -7.424 1.00 0.00 O ATOM 923 CB LYS A 64 -12.179 -3.311 -7.728 1.00 0.00 C ATOM 924 CG LYS A 64 -12.451 -4.360 -8.807 1.00 0.00 C ATOM 925 CD LYS A 64 -13.155 -3.702 -9.995 1.00 0.00 C ATOM 926 CE LYS A 64 -13.552 -4.774 -11.009 1.00 0.00 C ATOM 927 NZ LYS A 64 -15.032 -4.951 -10.993 1.00 0.00 N ATOM 0 H LYS A 64 -11.716 -2.062 -5.633 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.968 -4.818 -6.199 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -13.119 -2.891 -7.369 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.601 -2.487 -8.145 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.515 -4.814 -9.132 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.070 -5.161 -8.402 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.039 -3.163 -9.655 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -12.496 -2.970 -10.462 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.220 -4.486 -12.007 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.060 -5.717 -10.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.302 -5.681 -11.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.336 -5.244 -10.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.492 -4.052 -11.242 1.00 0.00 H new ATOM 941 N CYS A 65 -9.080 -3.520 -7.061 1.00 0.00 N ATOM 942 CA CYS A 65 -7.712 -3.892 -7.524 1.00 0.00 C ATOM 943 C CYS A 65 -7.784 -4.436 -8.954 1.00 0.00 C ATOM 944 O CYS A 65 -7.461 -3.750 -9.904 1.00 0.00 O ATOM 945 CB CYS A 65 -7.130 -4.966 -6.601 1.00 0.00 C ATOM 946 SG CYS A 65 -7.188 -4.384 -4.888 1.00 0.00 S ATOM 0 H CYS A 65 -9.186 -2.550 -6.763 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.073 -3.009 -7.502 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -7.696 -5.892 -6.701 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.102 -5.188 -6.886 1.00 0.00 H new ATOM 951 N HIS A 66 -8.206 -5.663 -9.111 1.00 0.00 N ATOM 952 CA HIS A 66 -8.300 -6.256 -10.477 1.00 0.00 C ATOM 953 C HIS A 66 -9.711 -6.807 -10.696 1.00 0.00 C ATOM 954 O HIS A 66 -10.493 -6.136 -11.350 1.00 0.00 O ATOM 955 CB HIS A 66 -7.284 -7.392 -10.611 1.00 0.00 C ATOM 956 CG HIS A 66 -5.906 -6.871 -10.316 1.00 0.00 C ATOM 957 ND1 HIS A 66 -5.235 -6.018 -11.183 1.00 0.00 N ATOM 958 CD2 HIS A 66 -5.056 -7.070 -9.254 1.00 0.00 C ATOM 959 CE1 HIS A 66 -4.038 -5.741 -10.633 1.00 0.00 C ATOM 960 NE2 HIS A 66 -3.882 -6.356 -9.459 1.00 0.00 N ATOM 961 OXT HIS A 66 -9.985 -7.890 -10.205 1.00 0.00 O ATOM 0 H HIS A 66 -8.490 -6.281 -8.351 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.088 -5.489 -11.222 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -7.534 -8.200 -9.923 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -7.319 -7.808 -11.618 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -5.268 -7.686 -8.393 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.296 -5.100 -11.086 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -3.071 -6.311 -8.842 1.00 0.00 H new TER 970 HIS A 66