USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 349 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 ASN : amide:sc= -1.9! C(o=-1.9!,f=-2.4!) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc= -0.708 (180deg=-1.19) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -165:sc= -0.107 (180deg=-0.476) USER MOD Single : A 19 TYR OH : rot -94:sc= 0.732 USER MOD Single : A 25 LYS NZ :NH3+ -128:sc= -0.049 (180deg=-2.12!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.0039 X(o=-0.0039,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.925 K(o=-0.92,f=-1.7!) USER MOD Single : A 40 SER OG : rot -43:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 3 12.580 14.699 -3.454 1.00 0.00 N ATOM 2 CA ALA A 3 11.892 13.628 -4.219 1.00 0.00 C ATOM 3 C ALA A 3 12.226 12.251 -3.654 1.00 0.00 C ATOM 4 O ALA A 3 11.413 11.647 -2.954 1.00 0.00 O ATOM 5 CB ALA A 3 12.273 13.702 -5.690 1.00 0.00 C ATOM 0 HA ALA A 3 10.817 13.781 -4.125 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.761 12.911 -6.239 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.980 14.671 -6.093 1.00 0.00 H new ATOM 0 HB3 ALA A 3 13.351 13.577 -5.793 1.00 0.00 H new ATOM 10 N LEU A 4 13.426 11.763 -3.960 1.00 0.00 N ATOM 11 CA LEU A 4 13.867 10.456 -3.482 1.00 0.00 C ATOM 12 C LEU A 4 12.881 9.365 -3.894 1.00 0.00 C ATOM 13 O LEU A 4 12.105 9.544 -4.833 1.00 0.00 O ATOM 14 CB LEU A 4 14.032 10.469 -1.957 1.00 0.00 C ATOM 15 CG LEU A 4 15.214 11.289 -1.430 1.00 0.00 C ATOM 16 CD1 LEU A 4 14.958 12.778 -1.601 1.00 0.00 C ATOM 17 CD2 LEU A 4 15.481 10.956 0.030 1.00 0.00 C ATOM 0 H LEU A 4 14.110 12.253 -4.537 1.00 0.00 H new ATOM 0 HA LEU A 4 14.833 10.238 -3.938 1.00 0.00 H new ATOM 0 HB2 LEU A 4 13.116 10.858 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 4 14.142 9.441 -1.612 1.00 0.00 H new ATOM 0 HG LEU A 4 16.098 11.029 -2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.811 13.340 -1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.818 13.004 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.062 13.059 -1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 4 16.324 11.547 0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.596 11.187 0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.715 9.896 0.124 1.00 0.00 H new ATOM 29 N GLU A 5 12.920 8.235 -3.191 1.00 0.00 N ATOM 30 CA GLU A 5 12.028 7.117 -3.487 1.00 0.00 C ATOM 31 C GLU A 5 10.569 7.565 -3.493 1.00 0.00 C ATOM 32 O GLU A 5 9.734 6.972 -4.175 1.00 0.00 O ATOM 33 CB GLU A 5 12.224 5.998 -2.462 1.00 0.00 C ATOM 34 CG GLU A 5 11.954 6.429 -1.031 1.00 0.00 C ATOM 35 CD GLU A 5 12.085 5.286 -0.042 1.00 0.00 C ATOM 36 OE1 GLU A 5 13.204 5.064 0.465 1.00 0.00 O ATOM 37 OE2 GLU A 5 11.068 4.613 0.224 1.00 0.00 O ATOM 0 H GLU A 5 13.559 8.070 -2.413 1.00 0.00 H new ATOM 0 HA GLU A 5 12.276 6.742 -4.480 1.00 0.00 H new ATOM 0 HB2 GLU A 5 11.564 5.167 -2.713 1.00 0.00 H new ATOM 0 HB3 GLU A 5 13.246 5.626 -2.534 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.649 7.223 -0.757 1.00 0.00 H new ATOM 0 HG3 GLU A 5 10.950 6.848 -0.965 1.00 0.00 H new ATOM 44 N ASN A 6 10.270 8.616 -2.732 1.00 0.00 N ATOM 45 CA ASN A 6 8.912 9.149 -2.652 1.00 0.00 C ATOM 46 C ASN A 6 7.930 8.075 -2.187 1.00 0.00 C ATOM 47 O ASN A 6 7.379 7.331 -2.999 1.00 0.00 O ATOM 48 CB ASN A 6 8.476 9.705 -4.010 1.00 0.00 C ATOM 49 CG ASN A 6 7.149 10.436 -3.942 1.00 0.00 C ATOM 50 OD1 ASN A 6 6.376 10.432 -4.900 1.00 0.00 O ATOM 51 ND2 ASN A 6 6.878 11.074 -2.809 1.00 0.00 N ATOM 0 H ASN A 6 10.952 9.116 -2.161 1.00 0.00 H new ATOM 0 HA ASN A 6 8.910 9.957 -1.921 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.242 10.385 -4.383 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.400 8.887 -4.726 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.001 11.586 -2.709 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.546 11.052 -2.039 1.00 0.00 H new ATOM 58 N VAL A 7 7.717 8.005 -0.877 1.00 0.00 N ATOM 59 CA VAL A 7 6.805 7.024 -0.300 1.00 0.00 C ATOM 60 C VAL A 7 5.392 7.188 -0.853 1.00 0.00 C ATOM 61 O VAL A 7 4.674 6.205 -1.041 1.00 0.00 O ATOM 62 CB VAL A 7 6.766 7.131 1.238 1.00 0.00 C ATOM 63 CG1 VAL A 7 6.317 8.518 1.673 1.00 0.00 C ATOM 64 CG2 VAL A 7 5.863 6.060 1.825 1.00 0.00 C ATOM 0 H VAL A 7 8.164 8.617 -0.194 1.00 0.00 H new ATOM 0 HA VAL A 7 7.182 6.040 -0.577 1.00 0.00 H new ATOM 0 HB VAL A 7 7.775 6.971 1.617 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.297 8.569 2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.013 9.263 1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.319 8.717 1.282 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.848 6.152 2.911 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.852 6.184 1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.240 5.075 1.549 1.00 0.00 H new ATOM 74 N ASP A 8 5.000 8.432 -1.114 1.00 0.00 N ATOM 75 CA ASP A 8 3.672 8.722 -1.648 1.00 0.00 C ATOM 76 C ASP A 8 3.441 7.972 -2.953 1.00 0.00 C ATOM 77 O ASP A 8 2.383 7.381 -3.155 1.00 0.00 O ATOM 78 CB ASP A 8 3.507 10.223 -1.875 1.00 0.00 C ATOM 79 CG ASP A 8 2.101 10.592 -2.305 1.00 0.00 C ATOM 80 OD1 ASP A 8 1.834 10.592 -3.526 1.00 0.00 O ATOM 81 OD2 ASP A 8 1.267 10.883 -1.422 1.00 0.00 O ATOM 0 H ASP A 8 5.583 9.256 -0.964 1.00 0.00 H new ATOM 0 HA ASP A 8 2.933 8.390 -0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.755 10.756 -0.957 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.215 10.553 -2.636 1.00 0.00 H new ATOM 86 N ALA A 9 4.434 8.005 -3.838 1.00 0.00 N ATOM 87 CA ALA A 9 4.333 7.315 -5.118 1.00 0.00 C ATOM 88 C ALA A 9 4.005 5.845 -4.904 1.00 0.00 C ATOM 89 O ALA A 9 3.276 5.238 -5.688 1.00 0.00 O ATOM 90 CB ALA A 9 5.628 7.462 -5.900 1.00 0.00 C ATOM 0 H ALA A 9 5.314 8.500 -3.692 1.00 0.00 H new ATOM 0 HA ALA A 9 3.526 7.768 -5.694 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.538 6.942 -6.854 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.826 8.519 -6.080 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.450 7.031 -5.328 1.00 0.00 H new ATOM 96 N LYS A 10 4.553 5.280 -3.832 1.00 0.00 N ATOM 97 CA LYS A 10 4.312 3.884 -3.494 1.00 0.00 C ATOM 98 C LYS A 10 2.880 3.713 -3.004 1.00 0.00 C ATOM 99 O LYS A 10 2.201 2.742 -3.344 1.00 0.00 O ATOM 100 CB LYS A 10 5.294 3.422 -2.417 1.00 0.00 C ATOM 101 CG LYS A 10 6.748 3.736 -2.740 1.00 0.00 C ATOM 102 CD LYS A 10 7.455 2.553 -3.388 1.00 0.00 C ATOM 103 CE LYS A 10 6.848 2.197 -4.734 1.00 0.00 C ATOM 104 NZ LYS A 10 7.642 1.157 -5.444 1.00 0.00 N ATOM 0 H LYS A 10 5.168 5.770 -3.182 1.00 0.00 H new ATOM 0 HA LYS A 10 4.461 3.274 -4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.031 3.895 -1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.186 2.346 -2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.794 4.596 -3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.271 4.015 -1.825 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.511 2.788 -3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.399 1.690 -2.725 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.829 1.839 -4.589 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.787 3.092 -5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.054 0.713 -6.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.474 1.597 -5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.953 0.434 -4.765 1.00 0.00 H new ATOM 118 N ILE A 11 2.428 4.670 -2.199 1.00 0.00 N ATOM 119 CA ILE A 11 1.075 4.638 -1.671 1.00 0.00 C ATOM 120 C ILE A 11 0.063 4.696 -2.806 1.00 0.00 C ATOM 121 O ILE A 11 -0.787 3.817 -2.933 1.00 0.00 O ATOM 122 CB ILE A 11 0.812 5.802 -0.703 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.803 5.755 0.464 1.00 0.00 C ATOM 124 CG2 ILE A 11 -0.623 5.735 -0.201 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.656 6.904 1.439 1.00 0.00 C ATOM 0 H ILE A 11 2.980 5.474 -1.901 1.00 0.00 H new ATOM 0 HA ILE A 11 0.966 3.702 -1.123 1.00 0.00 H new ATOM 0 HB ILE A 11 0.954 6.747 -1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.672 4.816 1.002 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.818 5.756 0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.807 6.561 0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.308 5.806 -1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.783 4.790 0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.392 6.801 2.237 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.817 7.847 0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.653 6.892 1.866 1.00 0.00 H new ATOM 137 N ALA A 12 0.152 5.748 -3.617 1.00 0.00 N ATOM 138 CA ALA A 12 -0.737 5.902 -4.761 1.00 0.00 C ATOM 139 C ALA A 12 -0.701 4.637 -5.603 1.00 0.00 C ATOM 140 O ALA A 12 -1.727 4.182 -6.114 1.00 0.00 O ATOM 141 CB ALA A 12 -0.338 7.113 -5.590 1.00 0.00 C ATOM 0 H ALA A 12 0.829 6.503 -3.502 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.754 6.063 -4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.014 7.211 -6.440 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.397 8.011 -4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.683 6.987 -5.951 1.00 0.00 H new ATOM 147 N LYS A 13 0.498 4.073 -5.739 1.00 0.00 N ATOM 148 CA LYS A 13 0.680 2.842 -6.489 1.00 0.00 C ATOM 149 C LYS A 13 -0.262 1.778 -5.943 1.00 0.00 C ATOM 150 O LYS A 13 -0.827 0.980 -6.692 1.00 0.00 O ATOM 151 CB LYS A 13 2.128 2.365 -6.389 1.00 0.00 C ATOM 152 CG LYS A 13 2.443 1.176 -7.282 1.00 0.00 C ATOM 153 CD LYS A 13 2.239 1.512 -8.749 1.00 0.00 C ATOM 154 CE LYS A 13 2.970 0.530 -9.640 1.00 0.00 C ATOM 155 NZ LYS A 13 2.764 0.826 -11.084 1.00 0.00 N ATOM 0 H LYS A 13 1.355 4.453 -5.338 1.00 0.00 H new ATOM 0 HA LYS A 13 0.452 3.025 -7.539 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.792 3.190 -6.649 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.343 2.098 -5.354 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.474 0.861 -7.120 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.806 0.335 -7.008 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.175 1.498 -8.984 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.596 2.523 -8.947 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.036 0.558 -9.413 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.625 -0.481 -9.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.281 0.130 -11.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.750 0.774 -11.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.117 1.781 -11.296 1.00 0.00 H new ATOM 169 N LEU A 14 -0.419 1.781 -4.621 1.00 0.00 N ATOM 170 CA LEU A 14 -1.303 0.845 -3.948 1.00 0.00 C ATOM 171 C LEU A 14 -2.754 1.301 -4.069 1.00 0.00 C ATOM 172 O LEU A 14 -3.677 0.488 -4.043 1.00 0.00 O ATOM 173 CB LEU A 14 -0.913 0.722 -2.474 1.00 0.00 C ATOM 174 CG LEU A 14 -0.592 -0.698 -2.015 1.00 0.00 C ATOM 175 CD1 LEU A 14 0.907 -0.873 -1.828 1.00 0.00 C ATOM 176 CD2 LEU A 14 -1.336 -1.034 -0.732 1.00 0.00 C ATOM 0 H LEU A 14 0.060 2.428 -3.995 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.204 -0.131 -4.424 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.045 1.354 -2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.727 1.111 -1.863 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.925 -1.389 -2.789 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.116 -1.891 -1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.416 -0.684 -2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.264 -0.169 -1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.091 -2.051 -0.425 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.041 -0.337 0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.410 -0.955 -0.903 1.00 0.00 H new ATOM 188 N MET A 15 -2.945 2.613 -4.206 1.00 0.00 N ATOM 189 CA MET A 15 -4.280 3.187 -4.337 1.00 0.00 C ATOM 190 C MET A 15 -4.891 2.823 -5.683 1.00 0.00 C ATOM 191 O MET A 15 -6.105 2.915 -5.868 1.00 0.00 O ATOM 192 CB MET A 15 -4.226 4.708 -4.183 1.00 0.00 C ATOM 193 CG MET A 15 -3.792 5.167 -2.799 1.00 0.00 C ATOM 194 SD MET A 15 -4.859 4.536 -1.489 1.00 0.00 S ATOM 195 CE MET A 15 -6.432 5.259 -1.950 1.00 0.00 C ATOM 0 H MET A 15 -2.189 3.298 -4.229 1.00 0.00 H new ATOM 0 HA MET A 15 -4.906 2.774 -3.546 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.538 5.115 -4.924 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.211 5.122 -4.401 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.768 4.840 -2.617 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.789 6.257 -2.766 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.125 5.188 -1.111 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.288 6.307 -2.214 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.842 4.723 -2.806 1.00 0.00 H new ATOM 205 N GLY A 16 -4.036 2.424 -6.623 1.00 0.00 N ATOM 206 CA GLY A 16 -4.502 2.037 -7.943 1.00 0.00 C ATOM 207 C GLY A 16 -5.716 1.132 -7.882 1.00 0.00 C ATOM 208 O GLY A 16 -6.761 1.442 -8.453 1.00 0.00 O ATOM 0 H GLY A 16 -3.026 2.362 -6.492 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.747 2.931 -8.516 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.698 1.528 -8.475 1.00 0.00 H new ATOM 212 N GLU A 17 -5.571 0.010 -7.188 1.00 0.00 N ATOM 213 CA GLU A 17 -6.662 -0.946 -7.039 1.00 0.00 C ATOM 214 C GLU A 17 -7.862 -0.295 -6.358 1.00 0.00 C ATOM 215 O GLU A 17 -9.012 -0.583 -6.692 1.00 0.00 O ATOM 216 CB GLU A 17 -6.195 -2.161 -6.238 1.00 0.00 C ATOM 217 CG GLU A 17 -5.274 -3.077 -7.024 1.00 0.00 C ATOM 218 CD GLU A 17 -4.471 -4.004 -6.133 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.438 -3.557 -5.591 1.00 0.00 O ATOM 220 OE2 GLU A 17 -4.874 -5.175 -5.976 1.00 0.00 O ATOM 0 H GLU A 17 -4.707 -0.261 -6.718 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.968 -1.275 -8.032 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.679 -1.820 -5.341 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.066 -2.728 -5.909 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.867 -3.671 -7.720 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.591 -2.473 -7.622 1.00 0.00 H new ATOM 227 N GLY A 18 -7.581 0.587 -5.402 1.00 0.00 N ATOM 228 CA GLY A 18 -8.639 1.278 -4.688 1.00 0.00 C ATOM 229 C GLY A 18 -9.100 0.531 -3.452 1.00 0.00 C ATOM 230 O GLY A 18 -9.891 -0.407 -3.543 1.00 0.00 O ATOM 0 H GLY A 18 -6.636 0.835 -5.109 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.288 2.269 -4.398 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.488 1.423 -5.357 1.00 0.00 H new ATOM 234 N TYR A 19 -8.603 0.953 -2.293 1.00 0.00 N ATOM 235 CA TYR A 19 -8.965 0.325 -1.027 1.00 0.00 C ATOM 236 C TYR A 19 -8.772 1.300 0.130 1.00 0.00 C ATOM 237 O TYR A 19 -8.393 2.453 -0.079 1.00 0.00 O ATOM 238 CB TYR A 19 -8.123 -0.932 -0.797 1.00 0.00 C ATOM 239 CG TYR A 19 -8.939 -2.162 -0.463 1.00 0.00 C ATOM 240 CD1 TYR A 19 -9.371 -2.401 0.837 1.00 0.00 C ATOM 241 CD2 TYR A 19 -9.274 -3.083 -1.445 1.00 0.00 C ATOM 242 CE1 TYR A 19 -10.113 -3.525 1.145 1.00 0.00 C ATOM 243 CE2 TYR A 19 -10.018 -4.209 -1.144 1.00 0.00 C ATOM 244 CZ TYR A 19 -10.435 -4.425 0.153 1.00 0.00 C ATOM 245 OH TYR A 19 -11.175 -5.545 0.456 1.00 0.00 O ATOM 0 H TYR A 19 -7.947 1.729 -2.205 1.00 0.00 H new ATOM 0 HA TYR A 19 -10.017 0.043 -1.074 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.533 -1.131 -1.691 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.419 -0.743 0.014 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -9.123 -1.697 1.618 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.948 -2.918 -2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.439 -3.697 2.160 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.271 -4.916 -1.920 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.572 -6.297 0.635 1.00 0.00 H new ATOM 255 N ALA A 20 -9.038 0.836 1.348 1.00 0.00 N ATOM 256 CA ALA A 20 -8.884 1.673 2.535 1.00 0.00 C ATOM 257 C ALA A 20 -7.472 2.238 2.619 1.00 0.00 C ATOM 258 O ALA A 20 -6.508 1.583 2.222 1.00 0.00 O ATOM 259 CB ALA A 20 -9.206 0.877 3.791 1.00 0.00 C ATOM 0 H ALA A 20 -9.360 -0.113 1.539 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.584 2.505 2.457 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.086 1.515 4.667 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.234 0.518 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.528 0.027 3.866 1.00 0.00 H new ATOM 265 N PHE A 21 -7.354 3.456 3.137 1.00 0.00 N ATOM 266 CA PHE A 21 -6.056 4.102 3.269 1.00 0.00 C ATOM 267 C PHE A 21 -5.293 3.513 4.445 1.00 0.00 C ATOM 268 O PHE A 21 -4.062 3.502 4.461 1.00 0.00 O ATOM 269 CB PHE A 21 -6.221 5.614 3.448 1.00 0.00 C ATOM 270 CG PHE A 21 -7.095 6.001 4.607 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.467 6.108 4.452 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.543 6.263 5.850 1.00 0.00 C ATOM 273 CE1 PHE A 21 -9.273 6.467 5.516 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.343 6.624 6.917 1.00 0.00 C ATOM 275 CZ PHE A 21 -8.709 6.726 6.749 1.00 0.00 C ATOM 0 H PHE A 21 -8.140 4.013 3.471 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.488 3.924 2.356 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.237 6.063 3.583 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.641 6.034 2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.912 5.909 3.489 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.475 6.184 5.987 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.342 6.545 5.383 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.900 6.826 7.881 1.00 0.00 H new ATOM 0 HZ PHE A 21 -9.336 7.008 7.582 1.00 0.00 H new ATOM 285 N GLU A 22 -6.035 3.016 5.427 1.00 0.00 N ATOM 286 CA GLU A 22 -5.433 2.417 6.610 1.00 0.00 C ATOM 287 C GLU A 22 -4.719 1.120 6.249 1.00 0.00 C ATOM 288 O GLU A 22 -3.598 0.872 6.696 1.00 0.00 O ATOM 289 CB GLU A 22 -6.498 2.144 7.674 1.00 0.00 C ATOM 290 CG GLU A 22 -7.248 3.387 8.120 1.00 0.00 C ATOM 291 CD GLU A 22 -8.282 3.091 9.188 1.00 0.00 C ATOM 292 OE1 GLU A 22 -9.417 2.716 8.826 1.00 0.00 O ATOM 293 OE2 GLU A 22 -7.958 3.234 10.385 1.00 0.00 O ATOM 0 H GLU A 22 -7.055 3.016 5.427 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.704 3.120 7.012 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.213 1.420 7.283 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.023 1.686 8.542 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.536 4.119 8.501 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.740 3.839 7.259 1.00 0.00 H new ATOM 300 N GLU A 23 -5.373 0.298 5.433 1.00 0.00 N ATOM 301 CA GLU A 23 -4.804 -0.977 5.016 1.00 0.00 C ATOM 302 C GLU A 23 -3.584 -0.782 4.121 1.00 0.00 C ATOM 303 O GLU A 23 -2.688 -1.624 4.089 1.00 0.00 O ATOM 304 CB GLU A 23 -5.856 -1.814 4.291 1.00 0.00 C ATOM 305 CG GLU A 23 -6.951 -2.318 5.211 1.00 0.00 C ATOM 306 CD GLU A 23 -7.821 -3.376 4.562 1.00 0.00 C ATOM 307 OE1 GLU A 23 -7.455 -4.568 4.627 1.00 0.00 O ATOM 308 OE2 GLU A 23 -8.870 -3.013 3.989 1.00 0.00 O ATOM 0 H GLU A 23 -6.297 0.493 5.048 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.480 -1.504 5.914 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.303 -1.216 3.497 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.370 -2.665 3.814 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.500 -2.729 6.114 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.575 -1.479 5.519 1.00 0.00 H new ATOM 315 N VAL A 24 -3.552 0.333 3.399 1.00 0.00 N ATOM 316 CA VAL A 24 -2.443 0.631 2.498 1.00 0.00 C ATOM 317 C VAL A 24 -1.178 1.013 3.264 1.00 0.00 C ATOM 318 O VAL A 24 -0.180 0.292 3.226 1.00 0.00 O ATOM 319 CB VAL A 24 -2.805 1.770 1.523 1.00 0.00 C ATOM 320 CG1 VAL A 24 -1.599 2.182 0.692 1.00 0.00 C ATOM 321 CG2 VAL A 24 -3.954 1.351 0.618 1.00 0.00 C ATOM 0 H VAL A 24 -4.281 1.046 3.420 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.250 -0.281 1.932 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.120 2.631 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.882 2.986 0.013 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.803 2.528 1.352 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.246 1.328 0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.196 2.166 -0.063 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.662 0.472 0.043 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.828 1.114 1.225 1.00 0.00 H new ATOM 331 N LYS A 25 -1.225 2.149 3.957 1.00 0.00 N ATOM 332 CA LYS A 25 -0.071 2.625 4.713 1.00 0.00 C ATOM 333 C LYS A 25 0.415 1.581 5.713 1.00 0.00 C ATOM 334 O LYS A 25 1.618 1.452 5.942 1.00 0.00 O ATOM 335 CB LYS A 25 -0.394 3.933 5.437 1.00 0.00 C ATOM 336 CG LYS A 25 -0.440 5.146 4.523 1.00 0.00 C ATOM 337 CD LYS A 25 -1.701 5.165 3.674 1.00 0.00 C ATOM 338 CE LYS A 25 -1.859 6.487 2.941 1.00 0.00 C ATOM 339 NZ LYS A 25 -3.075 6.507 2.083 1.00 0.00 N ATOM 0 H LYS A 25 -2.045 2.753 4.010 1.00 0.00 H new ATOM 0 HA LYS A 25 0.730 2.807 3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.356 3.831 5.939 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.353 4.102 6.212 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.392 6.055 5.123 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.436 5.145 3.874 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.667 4.349 2.952 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.571 4.993 4.308 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.913 7.299 3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.978 6.668 2.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.815 6.796 1.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.498 5.557 2.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.764 7.182 2.473 1.00 0.00 H new ATOM 353 N ARG A 26 -0.512 0.837 6.311 1.00 0.00 N ATOM 354 CA ARG A 26 -0.138 -0.188 7.278 1.00 0.00 C ATOM 355 C ARG A 26 0.550 -1.355 6.575 1.00 0.00 C ATOM 356 O ARG A 26 1.509 -1.923 7.095 1.00 0.00 O ATOM 357 CB ARG A 26 -1.359 -0.680 8.065 1.00 0.00 C ATOM 358 CG ARG A 26 -2.179 -1.739 7.349 1.00 0.00 C ATOM 359 CD ARG A 26 -3.413 -2.098 8.153 1.00 0.00 C ATOM 360 NE ARG A 26 -4.213 -3.135 7.506 1.00 0.00 N ATOM 361 CZ ARG A 26 -5.264 -3.718 8.075 1.00 0.00 C ATOM 362 NH1 ARG A 26 -5.640 -3.369 9.298 1.00 0.00 N ATOM 363 NH2 ARG A 26 -5.941 -4.651 7.420 1.00 0.00 N ATOM 0 H ARG A 26 -1.515 0.923 6.145 1.00 0.00 H new ATOM 0 HA ARG A 26 0.561 0.256 7.987 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.023 -1.082 9.021 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.002 0.172 8.286 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.474 -1.374 6.365 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.571 -2.630 7.189 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.112 -2.439 9.144 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.024 -1.206 8.295 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.951 -3.428 6.565 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.123 -2.651 9.805 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.447 -3.818 9.731 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.656 -4.922 6.479 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.747 -5.098 7.857 1.00 0.00 H new ATOM 377 N ALA A 27 0.058 -1.705 5.388 1.00 0.00 N ATOM 378 CA ALA A 27 0.641 -2.800 4.620 1.00 0.00 C ATOM 379 C ALA A 27 2.000 -2.400 4.061 1.00 0.00 C ATOM 380 O ALA A 27 2.799 -3.253 3.674 1.00 0.00 O ATOM 381 CB ALA A 27 -0.292 -3.221 3.497 1.00 0.00 C ATOM 0 H ALA A 27 -0.737 -1.249 4.941 1.00 0.00 H new ATOM 0 HA ALA A 27 0.781 -3.649 5.289 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.160 -4.039 2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.242 -3.551 3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.465 -2.375 2.831 1.00 0.00 H new ATOM 387 N LEU A 28 2.254 -1.096 4.023 1.00 0.00 N ATOM 388 CA LEU A 28 3.517 -0.573 3.516 1.00 0.00 C ATOM 389 C LEU A 28 4.577 -0.533 4.613 1.00 0.00 C ATOM 390 O LEU A 28 5.645 -1.127 4.479 1.00 0.00 O ATOM 391 CB LEU A 28 3.317 0.829 2.941 1.00 0.00 C ATOM 392 CG LEU A 28 2.610 0.877 1.590 1.00 0.00 C ATOM 393 CD1 LEU A 28 2.158 2.294 1.290 1.00 0.00 C ATOM 394 CD2 LEU A 28 3.532 0.369 0.494 1.00 0.00 C ATOM 0 H LEU A 28 1.599 -0.380 4.338 1.00 0.00 H new ATOM 0 HA LEU A 28 3.863 -1.241 2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.744 1.420 3.655 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.292 1.307 2.841 1.00 0.00 H new ATOM 0 HG LEU A 28 1.733 0.231 1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.654 2.318 0.324 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.470 2.628 2.066 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.025 2.955 1.264 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.014 0.409 -0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.424 0.993 0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.820 -0.660 0.708 1.00 0.00 H new ATOM 406 N GLU A 29 4.269 0.174 5.696 1.00 0.00 N ATOM 407 CA GLU A 29 5.192 0.307 6.818 1.00 0.00 C ATOM 408 C GLU A 29 5.591 -1.058 7.378 1.00 0.00 C ATOM 409 O GLU A 29 6.764 -1.304 7.659 1.00 0.00 O ATOM 410 CB GLU A 29 4.557 1.154 7.922 1.00 0.00 C ATOM 411 CG GLU A 29 4.233 2.574 7.487 1.00 0.00 C ATOM 412 CD GLU A 29 3.528 3.369 8.568 1.00 0.00 C ATOM 413 OE1 GLU A 29 4.211 3.835 9.504 1.00 0.00 O ATOM 414 OE2 GLU A 29 2.292 3.529 8.478 1.00 0.00 O ATOM 0 H GLU A 29 3.384 0.665 5.820 1.00 0.00 H new ATOM 0 HA GLU A 29 6.093 0.800 6.453 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.642 0.668 8.260 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.233 1.190 8.776 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.155 3.084 7.209 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.605 2.543 6.596 1.00 0.00 H new ATOM 421 N ILE A 30 4.608 -1.940 7.536 1.00 0.00 N ATOM 422 CA ILE A 30 4.853 -3.277 8.068 1.00 0.00 C ATOM 423 C ILE A 30 5.718 -4.108 7.124 1.00 0.00 C ATOM 424 O ILE A 30 6.639 -4.797 7.560 1.00 0.00 O ATOM 425 CB ILE A 30 3.531 -4.025 8.331 1.00 0.00 C ATOM 426 CG1 ILE A 30 2.753 -3.338 9.457 1.00 0.00 C ATOM 427 CG2 ILE A 30 3.802 -5.484 8.674 1.00 0.00 C ATOM 428 CD1 ILE A 30 1.372 -3.914 9.684 1.00 0.00 C ATOM 0 H ILE A 30 3.633 -1.752 7.303 1.00 0.00 H new ATOM 0 HA ILE A 30 5.385 -3.145 9.010 1.00 0.00 H new ATOM 0 HB ILE A 30 2.926 -3.997 7.425 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.325 -3.415 10.381 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.661 -2.277 9.227 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.857 -5.996 8.857 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.320 -5.963 7.843 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.423 -5.538 9.568 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.883 -3.377 10.496 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.781 -3.812 8.774 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.456 -4.969 9.946 1.00 0.00 H new ATOM 440 N ALA A 31 5.421 -4.036 5.832 1.00 0.00 N ATOM 441 CA ALA A 31 6.168 -4.796 4.837 1.00 0.00 C ATOM 442 C ALA A 31 7.525 -4.160 4.535 1.00 0.00 C ATOM 443 O ALA A 31 8.068 -4.331 3.445 1.00 0.00 O ATOM 444 CB ALA A 31 5.355 -4.937 3.559 1.00 0.00 C ATOM 0 H ALA A 31 4.670 -3.461 5.449 1.00 0.00 H new ATOM 0 HA ALA A 31 6.355 -5.786 5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.926 -5.507 2.826 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.422 -5.457 3.777 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.134 -3.948 3.158 1.00 0.00 H new ATOM 450 N GLN A 32 8.066 -3.429 5.508 1.00 0.00 N ATOM 451 CA GLN A 32 9.362 -2.773 5.348 1.00 0.00 C ATOM 452 C GLN A 32 9.399 -1.916 4.086 1.00 0.00 C ATOM 453 O GLN A 32 10.338 -1.999 3.294 1.00 0.00 O ATOM 454 CB GLN A 32 10.480 -3.817 5.306 1.00 0.00 C ATOM 455 CG GLN A 32 10.599 -4.631 6.585 1.00 0.00 C ATOM 456 CD GLN A 32 11.684 -5.687 6.506 1.00 0.00 C ATOM 457 OE1 GLN A 32 12.839 -5.435 6.847 1.00 0.00 O ATOM 458 NE2 GLN A 32 11.314 -6.880 6.053 1.00 0.00 N ATOM 0 H GLN A 32 7.627 -3.276 6.416 1.00 0.00 H new ATOM 0 HA GLN A 32 9.514 -2.117 6.205 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.303 -4.493 4.470 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.428 -3.315 5.115 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.809 -3.961 7.419 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.644 -5.112 6.795 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.345 -7.044 5.781 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.999 -7.632 5.977 1.00 0.00 H new ATOM 467 N ASN A 33 8.369 -1.094 3.906 1.00 0.00 N ATOM 468 CA ASN A 33 8.278 -0.214 2.746 1.00 0.00 C ATOM 469 C ASN A 33 8.284 -1.013 1.445 1.00 0.00 C ATOM 470 O ASN A 33 9.178 -0.859 0.612 1.00 0.00 O ATOM 471 CB ASN A 33 9.430 0.794 2.748 1.00 0.00 C ATOM 472 CG ASN A 33 9.440 1.658 3.994 1.00 0.00 C ATOM 473 OD1 ASN A 33 8.830 2.726 4.028 1.00 0.00 O ATOM 474 ND2 ASN A 33 10.138 1.199 5.028 1.00 0.00 N ATOM 0 H ASN A 33 7.583 -1.019 4.552 1.00 0.00 H new ATOM 0 HA ASN A 33 7.333 0.326 2.810 1.00 0.00 H new ATOM 0 HB2 ASN A 33 10.377 0.260 2.672 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.353 1.432 1.867 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.182 1.738 5.893 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.629 0.308 4.957 1.00 0.00 H new ATOM 481 N ASN A 34 7.280 -1.869 1.280 1.00 0.00 N ATOM 482 CA ASN A 34 7.162 -2.690 0.079 1.00 0.00 C ATOM 483 C ASN A 34 5.747 -2.624 -0.486 1.00 0.00 C ATOM 484 O ASN A 34 4.773 -2.876 0.223 1.00 0.00 O ATOM 485 CB ASN A 34 7.536 -4.140 0.380 1.00 0.00 C ATOM 486 CG ASN A 34 9.024 -4.319 0.612 1.00 0.00 C ATOM 487 OD1 ASN A 34 9.840 -3.542 0.116 1.00 0.00 O ATOM 488 ND2 ASN A 34 9.385 -5.353 1.362 1.00 0.00 N ATOM 0 H ASN A 34 6.536 -2.012 1.963 1.00 0.00 H new ATOM 0 HA ASN A 34 7.853 -2.296 -0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.991 -4.477 1.262 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.222 -4.773 -0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.373 -5.529 1.547 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.675 -5.972 1.753 1.00 0.00 H new ATOM 495 N VAL A 35 5.645 -2.281 -1.767 1.00 0.00 N ATOM 496 CA VAL A 35 4.349 -2.178 -2.432 1.00 0.00 C ATOM 497 C VAL A 35 3.945 -3.508 -3.061 1.00 0.00 C ATOM 498 O VAL A 35 2.773 -3.873 -3.052 1.00 0.00 O ATOM 499 CB VAL A 35 4.345 -1.069 -3.509 1.00 0.00 C ATOM 500 CG1 VAL A 35 5.694 -0.985 -4.196 1.00 0.00 C ATOM 501 CG2 VAL A 35 3.239 -1.293 -4.533 1.00 0.00 C ATOM 0 H VAL A 35 6.444 -2.070 -2.365 1.00 0.00 H new ATOM 0 HA VAL A 35 3.621 -1.914 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 35 4.150 -0.121 -3.007 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.670 -0.198 -4.950 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.464 -0.757 -3.459 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.919 -1.939 -4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.264 -0.496 -5.276 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.389 -2.253 -5.026 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.272 -1.290 -4.030 1.00 0.00 H new ATOM 511 N GLU A 36 4.921 -4.228 -3.607 1.00 0.00 N ATOM 512 CA GLU A 36 4.655 -5.516 -4.240 1.00 0.00 C ATOM 513 C GLU A 36 3.984 -6.475 -3.263 1.00 0.00 C ATOM 514 O GLU A 36 2.892 -6.978 -3.525 1.00 0.00 O ATOM 515 CB GLU A 36 5.950 -6.129 -4.769 1.00 0.00 C ATOM 516 CG GLU A 36 6.668 -5.251 -5.782 1.00 0.00 C ATOM 517 CD GLU A 36 7.908 -5.913 -6.350 1.00 0.00 C ATOM 518 OE1 GLU A 36 8.990 -5.768 -5.742 1.00 0.00 O ATOM 519 OE2 GLU A 36 7.798 -6.574 -7.404 1.00 0.00 O ATOM 0 H GLU A 36 5.900 -3.943 -3.624 1.00 0.00 H new ATOM 0 HA GLU A 36 3.977 -5.346 -5.077 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.619 -6.324 -3.931 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.726 -7.091 -5.229 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.985 -5.008 -6.596 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.947 -4.310 -5.309 1.00 0.00 H new ATOM 526 N VAL A 37 4.646 -6.729 -2.137 1.00 0.00 N ATOM 527 CA VAL A 37 4.102 -7.621 -1.121 1.00 0.00 C ATOM 528 C VAL A 37 2.786 -7.074 -0.581 1.00 0.00 C ATOM 529 O VAL A 37 1.810 -7.810 -0.420 1.00 0.00 O ATOM 530 CB VAL A 37 5.089 -7.810 0.049 1.00 0.00 C ATOM 531 CG1 VAL A 37 4.533 -8.793 1.067 1.00 0.00 C ATOM 532 CG2 VAL A 37 6.444 -8.272 -0.464 1.00 0.00 C ATOM 0 H VAL A 37 5.556 -6.331 -1.907 1.00 0.00 H new ATOM 0 HA VAL A 37 3.931 -8.588 -1.595 1.00 0.00 H new ATOM 0 HB VAL A 37 5.222 -6.848 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.245 -8.912 1.884 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.589 -8.415 1.460 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.366 -9.758 0.588 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.127 -8.400 0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.331 -9.222 -0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.847 -7.526 -1.149 1.00 0.00 H new ATOM 542 N ALA A 38 2.768 -5.773 -0.307 1.00 0.00 N ATOM 543 CA ALA A 38 1.576 -5.119 0.209 1.00 0.00 C ATOM 544 C ALA A 38 0.424 -5.243 -0.780 1.00 0.00 C ATOM 545 O ALA A 38 -0.738 -5.283 -0.384 1.00 0.00 O ATOM 546 CB ALA A 38 1.868 -3.656 0.500 1.00 0.00 C ATOM 0 H ALA A 38 3.568 -5.153 -0.435 1.00 0.00 H new ATOM 0 HA ALA A 38 1.284 -5.611 1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.969 -3.175 0.886 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.664 -3.584 1.241 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.180 -3.158 -0.418 1.00 0.00 H new ATOM 552 N ARG A 39 0.760 -5.309 -2.066 1.00 0.00 N ATOM 553 CA ARG A 39 -0.243 -5.430 -3.119 1.00 0.00 C ATOM 554 C ARG A 39 -0.899 -6.804 -3.087 1.00 0.00 C ATOM 555 O ARG A 39 -2.126 -6.915 -3.102 1.00 0.00 O ATOM 556 CB ARG A 39 0.387 -5.180 -4.492 1.00 0.00 C ATOM 557 CG ARG A 39 0.408 -3.716 -4.892 1.00 0.00 C ATOM 558 CD ARG A 39 1.107 -3.521 -6.223 1.00 0.00 C ATOM 559 NE ARG A 39 0.418 -4.212 -7.310 1.00 0.00 N ATOM 560 CZ ARG A 39 0.970 -4.459 -8.494 1.00 0.00 C ATOM 561 NH1 ARG A 39 2.214 -4.070 -8.745 1.00 0.00 N ATOM 562 NH2 ARG A 39 0.278 -5.096 -9.429 1.00 0.00 N ATOM 0 H ARG A 39 1.722 -5.281 -2.404 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.010 -4.676 -2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.408 -5.562 -4.489 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.163 -5.746 -5.244 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.613 -3.339 -4.956 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.915 -3.133 -4.123 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.165 -2.456 -6.449 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.131 -3.888 -6.152 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.541 -4.523 -7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.750 -3.580 -8.028 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.634 -4.261 -9.654 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.678 -5.397 -9.240 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.702 -5.285 -10.337 1.00 0.00 H new ATOM 576 N SER A 40 -0.077 -7.849 -3.047 1.00 0.00 N ATOM 577 CA SER A 40 -0.586 -9.215 -3.005 1.00 0.00 C ATOM 578 C SER A 40 -1.500 -9.402 -1.801 1.00 0.00 C ATOM 579 O SER A 40 -2.467 -10.162 -1.854 1.00 0.00 O ATOM 580 CB SER A 40 0.569 -10.217 -2.949 1.00 0.00 C ATOM 581 OG SER A 40 1.345 -10.038 -1.777 1.00 0.00 O ATOM 0 H SER A 40 0.940 -7.776 -3.043 1.00 0.00 H new ATOM 0 HA SER A 40 -1.160 -9.396 -3.914 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.175 -11.233 -2.976 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.201 -10.097 -3.829 1.00 0.00 H new ATOM 0 HG SER A 40 1.487 -9.081 -1.621 1.00 0.00 H new ATOM 587 N ILE A 41 -1.185 -8.699 -0.717 1.00 0.00 N ATOM 588 CA ILE A 41 -1.980 -8.775 0.503 1.00 0.00 C ATOM 589 C ILE A 41 -3.144 -7.787 0.455 1.00 0.00 C ATOM 590 O ILE A 41 -4.157 -7.971 1.131 1.00 0.00 O ATOM 591 CB ILE A 41 -1.117 -8.484 1.747 1.00 0.00 C ATOM 592 CG1 ILE A 41 0.127 -9.377 1.749 1.00 0.00 C ATOM 593 CG2 ILE A 41 -1.928 -8.693 3.019 1.00 0.00 C ATOM 594 CD1 ILE A 41 1.126 -9.028 2.832 1.00 0.00 C ATOM 0 H ILE A 41 -0.384 -8.070 -0.659 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.372 -9.790 0.573 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.796 -7.443 1.713 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.182 -10.415 1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.617 -9.304 0.778 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.303 -8.483 3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.786 -8.021 3.018 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.276 -9.725 3.063 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.980 -9.703 2.771 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.465 -8.001 2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.653 -9.129 3.809 1.00 0.00 H new ATOM 606 N LEU A 42 -2.992 -6.741 -0.354 1.00 0.00 N ATOM 607 CA LEU A 42 -4.025 -5.719 -0.498 1.00 0.00 C ATOM 608 C LEU A 42 -5.290 -6.314 -1.111 1.00 0.00 C ATOM 609 O LEU A 42 -6.404 -5.991 -0.698 1.00 0.00 O ATOM 610 CB LEU A 42 -3.501 -4.569 -1.369 1.00 0.00 C ATOM 611 CG LEU A 42 -4.166 -3.199 -1.162 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.567 -3.184 -1.753 1.00 0.00 C ATOM 613 CD2 LEU A 42 -4.207 -2.833 0.315 1.00 0.00 C ATOM 0 H LEU A 42 -2.160 -6.579 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.275 -5.333 0.490 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.432 -4.461 -1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.618 -4.852 -2.415 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.566 -2.453 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.018 -2.204 -1.595 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.513 -3.390 -2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.175 -3.947 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.682 -1.859 0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.777 -3.585 0.861 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.191 -2.792 0.708 1.00 0.00 H new ATOM 625 N ARG A 43 -5.108 -7.189 -2.095 1.00 0.00 N ATOM 626 CA ARG A 43 -6.234 -7.831 -2.765 1.00 0.00 C ATOM 627 C ARG A 43 -6.605 -9.140 -2.073 1.00 0.00 C ATOM 628 O ARG A 43 -7.737 -9.612 -2.183 1.00 0.00 O ATOM 629 CB ARG A 43 -5.894 -8.095 -4.235 1.00 0.00 C ATOM 630 CG ARG A 43 -7.051 -8.657 -5.038 1.00 0.00 C ATOM 631 CD ARG A 43 -7.839 -7.545 -5.692 1.00 0.00 C ATOM 632 NE ARG A 43 -9.115 -8.012 -6.228 1.00 0.00 N ATOM 633 CZ ARG A 43 -10.231 -7.289 -6.208 1.00 0.00 C ATOM 634 NH1 ARG A 43 -10.230 -6.076 -5.672 1.00 0.00 N ATOM 635 NH2 ARG A 43 -11.351 -7.780 -6.720 1.00 0.00 N ATOM 0 H ARG A 43 -4.192 -7.470 -2.446 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.090 -7.158 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.563 -7.164 -4.695 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.057 -8.791 -4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.674 -9.339 -5.800 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.704 -9.237 -4.386 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.021 -6.754 -4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.248 -7.108 -6.496 1.00 0.00 H new ATOM 0 HE ARG A 43 -9.152 -8.944 -6.640 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.372 -5.695 -5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.088 -5.524 -5.658 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.358 -8.714 -7.130 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.206 -7.224 -6.704 1.00 0.00 H new ATOM 649 N GLU A 44 -5.644 -9.719 -1.357 1.00 0.00 N ATOM 650 CA GLU A 44 -5.867 -10.974 -0.647 1.00 0.00 C ATOM 651 C GLU A 44 -7.019 -10.845 0.346 1.00 0.00 C ATOM 652 O GLU A 44 -7.797 -11.781 0.532 1.00 0.00 O ATOM 653 CB GLU A 44 -4.595 -11.403 0.086 1.00 0.00 C ATOM 654 CG GLU A 44 -4.721 -12.743 0.792 1.00 0.00 C ATOM 655 CD GLU A 44 -3.442 -13.152 1.498 1.00 0.00 C ATOM 656 OE1 GLU A 44 -2.554 -13.723 0.832 1.00 0.00 O ATOM 657 OE2 GLU A 44 -3.331 -12.902 2.716 1.00 0.00 O ATOM 0 H GLU A 44 -4.703 -9.338 -1.254 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.130 -11.734 -1.383 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -3.774 -11.454 -0.629 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.333 -10.639 0.818 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.532 -12.692 1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -4.991 -13.509 0.065 1.00 0.00 H new ATOM 664 N PHE A 45 -7.122 -9.682 0.982 1.00 0.00 N ATOM 665 CA PHE A 45 -8.181 -9.440 1.955 1.00 0.00 C ATOM 666 C PHE A 45 -9.517 -9.208 1.254 1.00 0.00 C ATOM 667 O PHE A 45 -9.947 -8.068 1.077 1.00 0.00 O ATOM 668 CB PHE A 45 -7.833 -8.236 2.834 1.00 0.00 C ATOM 669 CG PHE A 45 -8.671 -8.138 4.078 1.00 0.00 C ATOM 670 CD1 PHE A 45 -8.276 -8.770 5.245 1.00 0.00 C ATOM 671 CD2 PHE A 45 -9.854 -7.417 4.079 1.00 0.00 C ATOM 672 CE1 PHE A 45 -9.045 -8.686 6.391 1.00 0.00 C ATOM 673 CE2 PHE A 45 -10.627 -7.327 5.221 1.00 0.00 C ATOM 674 CZ PHE A 45 -10.222 -7.962 6.378 1.00 0.00 C ATOM 0 H PHE A 45 -6.488 -8.896 0.842 1.00 0.00 H new ATOM 0 HA PHE A 45 -8.271 -10.324 2.587 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -6.782 -8.295 3.117 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -7.955 -7.323 2.251 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -7.356 -9.335 5.260 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -10.176 -6.919 3.176 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.727 -9.185 7.294 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -11.547 -6.761 5.208 1.00 0.00 H new ATOM 0 HZ PHE A 45 -10.824 -7.893 7.272 1.00 0.00 H new ATOM 684 N ALA A 46 -10.165 -10.298 0.855 1.00 0.00 N ATOM 685 CA ALA A 46 -11.450 -10.217 0.173 1.00 0.00 C ATOM 686 C ALA A 46 -12.566 -10.796 1.036 1.00 0.00 C ATOM 687 O ALA A 46 -12.791 -12.024 0.965 1.00 0.00 O ATOM 688 CB ALA A 46 -11.384 -10.938 -1.164 1.00 0.00 C ATOM 689 OXT ALA A 46 -13.206 -10.019 1.774 1.00 0.00 O ATOM 0 H ALA A 46 -9.820 -11.248 0.993 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.674 -9.165 -0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.351 -10.869 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -10.620 -10.476 -1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -11.134 -11.986 -1.000 1.00 0.00 H new TER 695 ALA A 46