USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=13 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 35 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 21 SER OG : rot 58:sc= 1.19 USER MOD Set 2.2: A 25 ASN : amide:sc= -6.98! C(o=-5.8!,f=-2.9!) USER MOD Set 3.1: A 14 TYR OH : rot 180:sc= 1 USER MOD Set 3.2: A 23 TYR OH : rot 108:sc= 1.23 USER MOD Single : A 1 ALA N :NH3+ -164:sc= -1.34 (180deg=-1.79) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= -6.06! (180deg=-6.46!) USER MOD Single : A 10 HIS : no HD1:sc= -0.762 X(o=-0.76,f=-0.5) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 45:sc= 0.0019 USER MOD Single : A 29 THR OG1 : rot 77:sc= 1.12 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -4.71! C(o=-4.7!,f=-6.4!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.345 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -7.65! C(o=-7.6!,f=-7.5!) USER MOD Single : A 56 ASN : amide:sc= -4.57! C(o=-4.6!,f=-2.1!) USER MOD Single : A 64 LYS NZ :NH3+ -99:sc= -0.0651 (180deg=-0.588) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.862 10.800 4.937 1.00 0.00 N ATOM 2 CA ALA A 1 -4.796 9.838 5.586 1.00 0.00 C ATOM 3 C ALA A 1 -4.039 8.559 5.947 1.00 0.00 C ATOM 4 O ALA A 1 -2.826 8.518 5.922 1.00 0.00 O ATOM 5 CB ALA A 1 -5.934 9.502 4.621 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.287 11.749 4.937 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.965 10.822 5.463 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.681 10.501 3.957 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.208 10.285 6.491 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.618 8.798 5.096 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.473 10.413 4.363 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.523 9.055 3.716 1.00 0.00 H new ATOM 13 N ARG A 2 -4.750 7.515 6.282 1.00 0.00 N ATOM 14 CA ARG A 2 -4.078 6.236 6.646 1.00 0.00 C ATOM 15 C ARG A 2 -4.669 5.092 5.825 1.00 0.00 C ATOM 16 O ARG A 2 -5.871 4.954 5.711 1.00 0.00 O ATOM 17 CB ARG A 2 -4.299 5.948 8.133 1.00 0.00 C ATOM 18 CG ARG A 2 -3.555 4.668 8.524 1.00 0.00 C ATOM 19 CD ARG A 2 -3.885 4.313 9.973 1.00 0.00 C ATOM 20 NE ARG A 2 -3.030 3.176 10.414 1.00 0.00 N ATOM 21 CZ ARG A 2 -3.393 2.443 11.431 1.00 0.00 C ATOM 22 NH1 ARG A 2 -4.505 2.706 12.060 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.643 1.448 11.819 1.00 0.00 N ATOM 0 H ARG A 2 -5.769 7.494 6.319 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.011 6.322 6.440 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.943 6.785 8.733 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.364 5.839 8.338 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.843 3.850 7.863 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.480 4.809 8.408 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.720 5.177 10.617 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.938 4.046 10.062 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.161 2.970 9.921 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.091 3.484 11.757 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.789 2.133 12.855 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.773 1.243 11.327 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.927 0.875 12.614 1.00 0.00 H new ATOM 37 N ASP A 3 -3.831 4.259 5.269 1.00 0.00 N ATOM 38 CA ASP A 3 -4.337 3.108 4.474 1.00 0.00 C ATOM 39 C ASP A 3 -4.040 1.816 5.233 1.00 0.00 C ATOM 40 O ASP A 3 -3.088 1.737 5.989 1.00 0.00 O ATOM 41 CB ASP A 3 -3.647 3.075 3.114 1.00 0.00 C ATOM 42 CG ASP A 3 -3.997 4.340 2.329 1.00 0.00 C ATOM 43 OD1 ASP A 3 -4.946 5.006 2.711 1.00 0.00 O ATOM 44 OD2 ASP A 3 -3.311 4.622 1.362 1.00 0.00 O ATOM 0 H ASP A 3 -2.815 4.328 5.333 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.412 3.210 4.322 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.567 3.003 3.245 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.960 2.192 2.558 1.00 0.00 H new ATOM 49 N ALA A 4 -4.846 0.806 5.052 1.00 0.00 N ATOM 50 CA ALA A 4 -4.609 -0.468 5.784 1.00 0.00 C ATOM 51 C ALA A 4 -3.900 -1.485 4.886 1.00 0.00 C ATOM 52 O ALA A 4 -2.755 -1.824 5.105 1.00 0.00 O ATOM 53 CB ALA A 4 -5.950 -1.045 6.240 1.00 0.00 C ATOM 0 H ALA A 4 -5.655 0.808 4.431 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.975 -0.263 6.647 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.781 -1.978 6.777 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.447 -0.333 6.898 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.579 -1.235 5.370 1.00 0.00 H new ATOM 59 N TYR A 5 -4.576 -1.995 3.896 1.00 0.00 N ATOM 60 CA TYR A 5 -3.943 -3.014 3.008 1.00 0.00 C ATOM 61 C TYR A 5 -3.486 -2.371 1.697 1.00 0.00 C ATOM 62 O TYR A 5 -2.891 -3.018 0.858 1.00 0.00 O ATOM 63 CB TYR A 5 -4.972 -4.099 2.687 1.00 0.00 C ATOM 64 CG TYR A 5 -5.751 -4.434 3.933 1.00 0.00 C ATOM 65 CD1 TYR A 5 -5.255 -5.375 4.842 1.00 0.00 C ATOM 66 CD2 TYR A 5 -6.973 -3.797 4.178 1.00 0.00 C ATOM 67 CE1 TYR A 5 -5.983 -5.681 5.998 1.00 0.00 C ATOM 68 CE2 TYR A 5 -7.701 -4.103 5.334 1.00 0.00 C ATOM 69 CZ TYR A 5 -7.206 -5.044 6.245 1.00 0.00 C ATOM 70 OH TYR A 5 -7.924 -5.346 7.384 1.00 0.00 O ATOM 0 H TYR A 5 -5.539 -1.752 3.662 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.079 -3.440 3.518 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.648 -3.755 1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.471 -4.990 2.307 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.311 -5.865 4.652 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.354 -3.070 3.476 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.602 -6.408 6.699 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.645 -3.613 5.523 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.747 -4.815 7.402 1.00 0.00 H new ATOM 80 N ILE A 6 -3.774 -1.112 1.504 1.00 0.00 N ATOM 81 CA ILE A 6 -3.377 -0.444 0.234 1.00 0.00 C ATOM 82 C ILE A 6 -2.244 0.552 0.484 1.00 0.00 C ATOM 83 O ILE A 6 -2.239 1.273 1.461 1.00 0.00 O ATOM 84 CB ILE A 6 -4.586 0.296 -0.335 1.00 0.00 C ATOM 85 CG1 ILE A 6 -5.744 -0.685 -0.514 1.00 0.00 C ATOM 86 CG2 ILE A 6 -4.223 0.901 -1.688 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.980 0.072 -0.999 1.00 0.00 C ATOM 0 H ILE A 6 -4.267 -0.519 2.171 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.029 -1.198 -0.472 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.881 1.090 0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.472 -1.458 -1.233 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.959 -1.188 0.429 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.086 1.429 -2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.396 1.600 -1.564 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.928 0.107 -2.374 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.807 -0.626 -1.127 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.255 0.829 -0.264 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.761 0.554 -1.952 1.00 0.00 H new ATOM 99 N ALA A 7 -1.284 0.598 -0.401 1.00 0.00 N ATOM 100 CA ALA A 7 -0.149 1.547 -0.234 1.00 0.00 C ATOM 101 C ALA A 7 -0.161 2.554 -1.385 1.00 0.00 C ATOM 102 O ALA A 7 0.796 3.269 -1.606 1.00 0.00 O ATOM 103 CB ALA A 7 1.168 0.773 -0.253 1.00 0.00 C ATOM 0 H ALA A 7 -1.239 0.015 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.248 2.073 0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.000 1.467 -0.131 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.177 0.049 0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.269 0.250 -1.204 1.00 0.00 H new ATOM 109 N LYS A 8 -1.238 2.609 -2.121 1.00 0.00 N ATOM 110 CA LYS A 8 -1.325 3.560 -3.263 1.00 0.00 C ATOM 111 C LYS A 8 -2.571 4.436 -3.097 1.00 0.00 C ATOM 112 O LYS A 8 -3.527 4.044 -2.457 1.00 0.00 O ATOM 113 CB LYS A 8 -1.425 2.780 -4.580 1.00 0.00 C ATOM 114 CG LYS A 8 -1.028 1.315 -4.358 1.00 0.00 C ATOM 115 CD LYS A 8 0.441 1.242 -3.943 1.00 0.00 C ATOM 116 CE LYS A 8 1.262 0.646 -5.087 1.00 0.00 C ATOM 117 NZ LYS A 8 2.689 0.544 -4.675 1.00 0.00 N ATOM 0 H LYS A 8 -2.066 2.031 -1.978 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.433 4.186 -3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.442 2.834 -4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.774 3.231 -5.329 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.657 0.869 -3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.188 0.741 -5.271 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.810 2.237 -3.695 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.547 0.630 -3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.877 -0.339 -5.350 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.173 1.270 -5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.300 0.657 -5.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.905 1.290 -3.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.860 -0.387 -4.244 1.00 0.00 H new ATOM 131 N PRO A 9 -2.563 5.613 -3.670 1.00 0.00 N ATOM 132 CA PRO A 9 -3.717 6.555 -3.580 1.00 0.00 C ATOM 133 C PRO A 9 -4.981 5.993 -4.240 1.00 0.00 C ATOM 134 O PRO A 9 -6.082 6.204 -3.771 1.00 0.00 O ATOM 135 CB PRO A 9 -3.241 7.811 -4.317 1.00 0.00 C ATOM 136 CG PRO A 9 -2.087 7.377 -5.161 1.00 0.00 C ATOM 137 CD PRO A 9 -1.460 6.173 -4.462 1.00 0.00 C ATOM 0 HA PRO A 9 -3.994 6.745 -2.543 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.038 8.230 -4.931 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.940 8.587 -3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.420 7.112 -6.165 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.361 8.183 -5.268 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.076 5.449 -5.180 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.623 6.469 -3.829 1.00 0.00 H new ATOM 145 N HIS A 10 -4.832 5.282 -5.326 1.00 0.00 N ATOM 146 CA HIS A 10 -6.026 4.712 -6.010 1.00 0.00 C ATOM 147 C HIS A 10 -5.722 3.284 -6.468 1.00 0.00 C ATOM 148 O HIS A 10 -6.574 2.599 -6.998 1.00 0.00 O ATOM 149 CB HIS A 10 -6.377 5.573 -7.224 1.00 0.00 C ATOM 150 CG HIS A 10 -6.491 7.013 -6.804 1.00 0.00 C ATOM 151 ND1 HIS A 10 -7.556 7.481 -6.047 1.00 0.00 N ATOM 152 CD2 HIS A 10 -5.682 8.101 -7.027 1.00 0.00 C ATOM 153 CE1 HIS A 10 -7.361 8.798 -5.843 1.00 0.00 C ATOM 154 NE2 HIS A 10 -6.235 9.222 -6.419 1.00 0.00 N ATOM 0 H HIS A 10 -3.937 5.072 -5.767 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.868 4.698 -5.318 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.611 5.467 -7.992 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.316 5.236 -7.663 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.759 8.087 -7.588 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.033 9.432 -5.283 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.859 10.170 -6.414 1.00 0.00 H new ATOM 163 N ASN A 11 -4.511 2.834 -6.273 1.00 0.00 N ATOM 164 CA ASN A 11 -4.141 1.454 -6.701 1.00 0.00 C ATOM 165 C ASN A 11 -3.877 0.590 -5.465 1.00 0.00 C ATOM 166 O ASN A 11 -3.797 1.084 -4.359 1.00 0.00 O ATOM 167 CB ASN A 11 -2.884 1.514 -7.571 1.00 0.00 C ATOM 168 CG ASN A 11 -3.154 2.393 -8.793 1.00 0.00 C ATOM 169 OD1 ASN A 11 -3.746 1.949 -9.757 1.00 0.00 O ATOM 170 ND2 ASN A 11 -2.748 3.634 -8.790 1.00 0.00 N ATOM 0 H ASN A 11 -3.759 3.365 -5.834 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.957 1.016 -7.276 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.050 1.917 -6.997 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.599 0.511 -7.887 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.928 4.231 -9.597 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.251 4.006 -7.981 1.00 0.00 H new ATOM 177 N CYS A 12 -3.754 -0.698 -5.646 1.00 0.00 N ATOM 178 CA CYS A 12 -3.504 -1.601 -4.483 1.00 0.00 C ATOM 179 C CYS A 12 -2.140 -2.277 -4.643 1.00 0.00 C ATOM 180 O CYS A 12 -1.433 -2.053 -5.606 1.00 0.00 O ATOM 181 CB CYS A 12 -4.592 -2.676 -4.430 1.00 0.00 C ATOM 182 SG CYS A 12 -6.180 -1.964 -4.927 1.00 0.00 S ATOM 0 H CYS A 12 -3.816 -1.165 -6.551 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.518 -1.016 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.331 -3.503 -5.090 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.665 -3.083 -3.422 1.00 0.00 H new ATOM 187 N VAL A 13 -1.766 -3.106 -3.706 1.00 0.00 N ATOM 188 CA VAL A 13 -0.450 -3.799 -3.805 1.00 0.00 C ATOM 189 C VAL A 13 -0.667 -5.217 -4.337 1.00 0.00 C ATOM 190 O VAL A 13 -1.556 -5.925 -3.903 1.00 0.00 O ATOM 191 CB VAL A 13 0.198 -3.868 -2.420 1.00 0.00 C ATOM 192 CG1 VAL A 13 1.590 -4.489 -2.538 1.00 0.00 C ATOM 193 CG2 VAL A 13 0.316 -2.456 -1.844 1.00 0.00 C ATOM 0 H VAL A 13 -2.315 -3.333 -2.877 1.00 0.00 H new ATOM 0 HA VAL A 13 0.203 -3.248 -4.482 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.417 -4.480 -1.760 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.051 -4.538 -1.552 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.506 -5.495 -2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.207 -3.878 -3.197 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.777 -2.503 -0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.931 -1.844 -2.504 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.676 -2.013 -1.760 1.00 0.00 H new ATOM 203 N TYR A 14 0.132 -5.636 -5.280 1.00 0.00 N ATOM 204 CA TYR A 14 -0.033 -7.006 -5.846 1.00 0.00 C ATOM 205 C TYR A 14 0.362 -8.050 -4.802 1.00 0.00 C ATOM 206 O TYR A 14 -0.308 -9.048 -4.624 1.00 0.00 O ATOM 207 CB TYR A 14 0.855 -7.154 -7.084 1.00 0.00 C ATOM 208 CG TYR A 14 2.301 -7.263 -6.663 1.00 0.00 C ATOM 209 CD1 TYR A 14 3.040 -6.105 -6.394 1.00 0.00 C ATOM 210 CD2 TYR A 14 2.902 -8.521 -6.542 1.00 0.00 C ATOM 211 CE1 TYR A 14 4.381 -6.205 -6.004 1.00 0.00 C ATOM 212 CE2 TYR A 14 4.244 -8.621 -6.154 1.00 0.00 C ATOM 213 CZ TYR A 14 4.983 -7.463 -5.885 1.00 0.00 C ATOM 214 OH TYR A 14 6.305 -7.562 -5.501 1.00 0.00 O ATOM 0 H TYR A 14 0.892 -5.089 -5.683 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.076 -7.158 -6.125 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.563 -8.039 -7.649 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.722 -6.296 -7.744 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.576 -5.134 -6.487 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.331 -9.414 -6.748 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.951 -5.312 -5.795 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.709 -9.592 -6.062 1.00 0.00 H new ATOM 0 HH TYR A 14 6.566 -8.506 -5.467 1.00 0.00 H new ATOM 224 N GLU A 15 1.440 -7.823 -4.105 1.00 0.00 N ATOM 225 CA GLU A 15 1.881 -8.797 -3.066 1.00 0.00 C ATOM 226 C GLU A 15 3.094 -8.230 -2.337 1.00 0.00 C ATOM 227 O GLU A 15 4.207 -8.308 -2.818 1.00 0.00 O ATOM 228 CB GLU A 15 2.275 -10.121 -3.726 1.00 0.00 C ATOM 229 CG GLU A 15 2.506 -11.180 -2.646 1.00 0.00 C ATOM 230 CD GLU A 15 2.999 -12.473 -3.297 1.00 0.00 C ATOM 231 OE1 GLU A 15 3.154 -12.482 -4.507 1.00 0.00 O ATOM 232 OE2 GLU A 15 3.214 -13.432 -2.575 1.00 0.00 O ATOM 0 H GLU A 15 2.037 -7.003 -4.210 1.00 0.00 H new ATOM 0 HA GLU A 15 1.064 -8.970 -2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.490 -10.447 -4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.179 -9.989 -4.320 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.238 -10.823 -1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.581 -11.365 -2.099 1.00 0.00 H new ATOM 239 N CYS A 16 2.900 -7.664 -1.182 1.00 0.00 N ATOM 240 CA CYS A 16 4.061 -7.105 -0.443 1.00 0.00 C ATOM 241 C CYS A 16 4.942 -8.253 0.041 1.00 0.00 C ATOM 242 O CYS A 16 4.634 -8.922 1.007 1.00 0.00 O ATOM 243 CB CYS A 16 3.575 -6.299 0.761 1.00 0.00 C ATOM 244 SG CYS A 16 4.726 -6.542 2.137 1.00 0.00 S ATOM 0 H CYS A 16 1.996 -7.565 -0.721 1.00 0.00 H new ATOM 0 HA CYS A 16 4.629 -6.451 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.512 -5.241 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.573 -6.618 1.048 1.00 0.00 H new ATOM 249 N PHE A 17 6.040 -8.486 -0.620 1.00 0.00 N ATOM 250 CA PHE A 17 6.941 -9.588 -0.192 1.00 0.00 C ATOM 251 C PHE A 17 7.117 -9.517 1.327 1.00 0.00 C ATOM 252 O PHE A 17 7.019 -8.461 1.919 1.00 0.00 O ATOM 253 CB PHE A 17 8.289 -9.432 -0.900 1.00 0.00 C ATOM 254 CG PHE A 17 9.404 -9.928 -0.015 1.00 0.00 C ATOM 255 CD1 PHE A 17 9.719 -11.293 0.019 1.00 0.00 C ATOM 256 CD2 PHE A 17 10.133 -9.023 0.765 1.00 0.00 C ATOM 257 CE1 PHE A 17 10.761 -11.751 0.834 1.00 0.00 C ATOM 258 CE2 PHE A 17 11.176 -9.481 1.580 1.00 0.00 C ATOM 259 CZ PHE A 17 11.490 -10.846 1.614 1.00 0.00 C ATOM 0 H PHE A 17 6.352 -7.961 -1.437 1.00 0.00 H new ATOM 0 HA PHE A 17 6.517 -10.557 -0.455 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.283 -9.990 -1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.455 -8.385 -1.154 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.158 -11.992 -0.584 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.891 -7.971 0.738 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.002 -12.803 0.861 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.738 -8.782 2.182 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.294 -11.200 2.242 1.00 0.00 H new ATOM 269 N ASP A 18 7.347 -10.630 1.967 1.00 0.00 N ATOM 270 CA ASP A 18 7.495 -10.614 3.450 1.00 0.00 C ATOM 271 C ASP A 18 8.828 -9.974 3.840 1.00 0.00 C ATOM 272 O ASP A 18 9.887 -10.492 3.553 1.00 0.00 O ATOM 273 CB ASP A 18 7.448 -12.048 3.981 1.00 0.00 C ATOM 274 CG ASP A 18 7.464 -12.027 5.511 1.00 0.00 C ATOM 275 OD1 ASP A 18 7.404 -10.944 6.069 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.534 -13.094 6.098 1.00 0.00 O ATOM 0 H ASP A 18 7.439 -11.547 1.530 1.00 0.00 H new ATOM 0 HA ASP A 18 6.680 -10.032 3.882 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.549 -12.550 3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.300 -12.614 3.606 1.00 0.00 H new ATOM 281 N ALA A 19 8.779 -8.850 4.503 1.00 0.00 N ATOM 282 CA ALA A 19 10.037 -8.173 4.923 1.00 0.00 C ATOM 283 C ALA A 19 9.815 -7.490 6.273 1.00 0.00 C ATOM 284 O ALA A 19 8.721 -7.068 6.592 1.00 0.00 O ATOM 285 CB ALA A 19 10.428 -7.124 3.879 1.00 0.00 C ATOM 0 H ALA A 19 7.919 -8.371 4.772 1.00 0.00 H new ATOM 0 HA ALA A 19 10.836 -8.909 5.011 1.00 0.00 H new ATOM 0 HB1 ALA A 19 11.349 -6.629 4.188 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.582 -7.610 2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 19 9.632 -6.385 3.790 1.00 0.00 H new ATOM 291 N PHE A 20 10.842 -7.372 7.068 1.00 0.00 N ATOM 292 CA PHE A 20 10.681 -6.711 8.393 1.00 0.00 C ATOM 293 C PHE A 20 10.185 -5.279 8.185 1.00 0.00 C ATOM 294 O PHE A 20 9.342 -4.791 8.913 1.00 0.00 O ATOM 295 CB PHE A 20 12.028 -6.686 9.118 1.00 0.00 C ATOM 296 CG PHE A 20 12.450 -8.097 9.450 1.00 0.00 C ATOM 297 CD1 PHE A 20 11.971 -8.718 10.609 1.00 0.00 C ATOM 298 CD2 PHE A 20 13.321 -8.786 8.596 1.00 0.00 C ATOM 299 CE1 PHE A 20 12.363 -10.027 10.917 1.00 0.00 C ATOM 300 CE2 PHE A 20 13.712 -10.095 8.903 1.00 0.00 C ATOM 301 CZ PHE A 20 13.233 -10.715 10.064 1.00 0.00 C ATOM 0 H PHE A 20 11.783 -7.704 6.858 1.00 0.00 H new ATOM 0 HA PHE A 20 9.959 -7.264 8.993 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.781 -6.208 8.491 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.951 -6.094 10.030 1.00 0.00 H new ATOM 0 HD1 PHE A 20 11.298 -8.187 11.267 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.691 -8.308 7.701 1.00 0.00 H new ATOM 0 HE1 PHE A 20 11.994 -10.505 11.812 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.383 -10.627 8.245 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.535 -11.724 10.301 1.00 0.00 H new ATOM 311 N SER A 21 10.702 -4.604 7.196 1.00 0.00 N ATOM 312 CA SER A 21 10.265 -3.205 6.938 1.00 0.00 C ATOM 313 C SER A 21 11.191 -2.570 5.897 1.00 0.00 C ATOM 314 O SER A 21 12.073 -1.801 6.224 1.00 0.00 O ATOM 315 CB SER A 21 10.338 -2.412 8.240 1.00 0.00 C ATOM 316 OG SER A 21 9.034 -2.308 8.801 1.00 0.00 O ATOM 0 H SER A 21 11.410 -4.962 6.555 1.00 0.00 H new ATOM 0 HA SER A 21 9.242 -3.199 6.563 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.010 -2.905 8.942 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.746 -1.419 8.052 1.00 0.00 H new ATOM 0 HG SER A 21 8.673 -3.205 8.958 1.00 0.00 H new ATOM 322 N SER A 22 11.003 -2.885 4.644 1.00 0.00 N ATOM 323 CA SER A 22 11.881 -2.297 3.596 1.00 0.00 C ATOM 324 C SER A 22 11.146 -2.266 2.253 1.00 0.00 C ATOM 325 O SER A 22 10.846 -1.214 1.724 1.00 0.00 O ATOM 326 CB SER A 22 13.148 -3.141 3.463 1.00 0.00 C ATOM 327 OG SER A 22 14.252 -2.418 3.990 1.00 0.00 O ATOM 0 H SER A 22 10.282 -3.521 4.303 1.00 0.00 H new ATOM 0 HA SER A 22 12.145 -1.279 3.881 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.028 -4.084 3.997 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.326 -3.387 2.416 1.00 0.00 H new ATOM 0 HG SER A 22 13.999 -2.012 4.845 1.00 0.00 H new ATOM 333 N TYR A 23 10.863 -3.410 1.691 1.00 0.00 N ATOM 334 CA TYR A 23 10.158 -3.436 0.375 1.00 0.00 C ATOM 335 C TYR A 23 8.817 -2.711 0.487 1.00 0.00 C ATOM 336 O TYR A 23 8.502 -1.843 -0.304 1.00 0.00 O ATOM 337 CB TYR A 23 9.911 -4.888 -0.036 1.00 0.00 C ATOM 338 CG TYR A 23 9.222 -4.918 -1.378 1.00 0.00 C ATOM 339 CD1 TYR A 23 9.978 -4.945 -2.555 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.824 -4.921 -1.442 1.00 0.00 C ATOM 341 CE1 TYR A 23 9.336 -4.975 -3.798 1.00 0.00 C ATOM 342 CE2 TYR A 23 7.180 -4.950 -2.686 1.00 0.00 C ATOM 343 CZ TYR A 23 7.937 -4.977 -3.864 1.00 0.00 C ATOM 344 OH TYR A 23 7.304 -5.006 -5.090 1.00 0.00 O ATOM 0 H TYR A 23 11.088 -4.324 2.083 1.00 0.00 H new ATOM 0 HA TYR A 23 10.775 -2.937 -0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.856 -5.429 -0.088 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.297 -5.390 0.712 1.00 0.00 H new ATOM 0 HD1 TYR A 23 11.057 -4.943 -2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.242 -4.901 -0.533 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.919 -4.997 -4.707 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.101 -4.952 -2.736 1.00 0.00 H new ATOM 0 HH TYR A 23 6.904 -5.890 -5.231 1.00 0.00 H new ATOM 354 N CYS A 24 8.027 -3.054 1.463 1.00 0.00 N ATOM 355 CA CYS A 24 6.709 -2.377 1.623 1.00 0.00 C ATOM 356 C CYS A 24 6.933 -0.929 2.050 1.00 0.00 C ATOM 357 O CYS A 24 6.312 -0.016 1.540 1.00 0.00 O ATOM 358 CB CYS A 24 5.885 -3.105 2.686 1.00 0.00 C ATOM 359 SG CYS A 24 4.314 -2.238 2.937 1.00 0.00 S ATOM 0 H CYS A 24 8.235 -3.772 2.157 1.00 0.00 H new ATOM 0 HA CYS A 24 6.171 -2.397 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.699 -4.133 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.440 -3.151 3.623 1.00 0.00 H new ATOM 364 N ASN A 25 7.818 -0.711 2.981 1.00 0.00 N ATOM 365 CA ASN A 25 8.083 0.678 3.440 1.00 0.00 C ATOM 366 C ASN A 25 8.558 1.518 2.257 1.00 0.00 C ATOM 367 O ASN A 25 8.196 2.669 2.112 1.00 0.00 O ATOM 368 CB ASN A 25 9.165 0.658 4.522 1.00 0.00 C ATOM 369 CG ASN A 25 8.687 -0.194 5.697 1.00 0.00 C ATOM 370 OD1 ASN A 25 9.293 -0.193 6.750 1.00 0.00 O ATOM 371 ND2 ASN A 25 7.623 -0.938 5.557 1.00 0.00 N ATOM 0 H ASN A 25 8.369 -1.435 3.443 1.00 0.00 H new ATOM 0 HA ASN A 25 7.170 1.110 3.849 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.093 0.253 4.118 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.380 1.673 4.857 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.301 -1.518 6.332 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.114 -0.939 4.673 1.00 0.00 H new ATOM 378 N GLY A 26 9.361 0.947 1.401 1.00 0.00 N ATOM 379 CA GLY A 26 9.851 1.711 0.221 1.00 0.00 C ATOM 380 C GLY A 26 8.661 2.089 -0.659 1.00 0.00 C ATOM 381 O GLY A 26 8.551 3.204 -1.130 1.00 0.00 O ATOM 0 H GLY A 26 9.698 -0.013 1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.378 2.608 0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.563 1.111 -0.346 1.00 0.00 H new ATOM 385 N VAL A 27 7.763 1.166 -0.877 1.00 0.00 N ATOM 386 CA VAL A 27 6.573 1.470 -1.718 1.00 0.00 C ATOM 387 C VAL A 27 5.705 2.507 -1.006 1.00 0.00 C ATOM 388 O VAL A 27 5.198 3.432 -1.610 1.00 0.00 O ATOM 389 CB VAL A 27 5.766 0.190 -1.936 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.476 0.519 -2.688 1.00 0.00 C ATOM 391 CG2 VAL A 27 6.594 -0.801 -2.758 1.00 0.00 C ATOM 0 H VAL A 27 7.803 0.216 -0.509 1.00 0.00 H new ATOM 0 HA VAL A 27 6.895 1.864 -2.682 1.00 0.00 H new ATOM 0 HB VAL A 27 5.521 -0.252 -0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.902 -0.395 -2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.885 1.225 -2.105 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.721 0.962 -3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.019 -1.714 -2.914 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.839 -0.358 -3.723 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.514 -1.038 -2.223 1.00 0.00 H new ATOM 401 N CYS A 28 5.533 2.357 0.277 1.00 0.00 N ATOM 402 CA CYS A 28 4.701 3.327 1.044 1.00 0.00 C ATOM 403 C CYS A 28 5.329 4.721 0.958 1.00 0.00 C ATOM 404 O CYS A 28 4.641 5.721 0.926 1.00 0.00 O ATOM 405 CB CYS A 28 4.629 2.887 2.507 1.00 0.00 C ATOM 406 SG CYS A 28 3.455 3.935 3.401 1.00 0.00 S ATOM 0 H CYS A 28 5.935 1.601 0.831 1.00 0.00 H new ATOM 0 HA CYS A 28 3.696 3.358 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.320 1.844 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.615 2.955 2.966 1.00 0.00 H new ATOM 411 N THR A 29 6.631 4.793 0.926 1.00 0.00 N ATOM 412 CA THR A 29 7.303 6.121 0.849 1.00 0.00 C ATOM 413 C THR A 29 6.783 6.893 -0.364 1.00 0.00 C ATOM 414 O THR A 29 6.516 8.077 -0.290 1.00 0.00 O ATOM 415 CB THR A 29 8.815 5.921 0.716 1.00 0.00 C ATOM 416 OG1 THR A 29 9.279 5.104 1.782 1.00 0.00 O ATOM 417 CG2 THR A 29 9.519 7.277 0.766 1.00 0.00 C ATOM 0 H THR A 29 7.259 3.990 0.950 1.00 0.00 H new ATOM 0 HA THR A 29 7.088 6.687 1.756 1.00 0.00 H new ATOM 0 HB THR A 29 9.034 5.437 -0.236 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.049 4.169 1.601 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.595 7.132 0.671 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.163 7.902 -0.053 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.301 7.765 1.716 1.00 0.00 H new ATOM 425 N LYS A 30 6.629 6.236 -1.479 1.00 0.00 N ATOM 426 CA LYS A 30 6.118 6.940 -2.690 1.00 0.00 C ATOM 427 C LYS A 30 4.728 7.502 -2.390 1.00 0.00 C ATOM 428 O LYS A 30 4.374 8.581 -2.824 1.00 0.00 O ATOM 429 CB LYS A 30 6.035 5.958 -3.863 1.00 0.00 C ATOM 430 CG LYS A 30 7.437 5.695 -4.419 1.00 0.00 C ATOM 431 CD LYS A 30 8.217 4.801 -3.453 1.00 0.00 C ATOM 432 CE LYS A 30 9.468 4.270 -4.149 1.00 0.00 C ATOM 433 NZ LYS A 30 10.657 4.499 -3.281 1.00 0.00 N ATOM 0 H LYS A 30 6.834 5.245 -1.605 1.00 0.00 H new ATOM 0 HA LYS A 30 6.794 7.753 -2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.583 5.022 -3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.394 6.365 -4.645 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.367 5.217 -5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.964 6.638 -4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.495 5.365 -2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.592 3.972 -3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.357 3.206 -4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.603 4.770 -5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.508 4.137 -3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.766 5.518 -3.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.527 4.002 -2.377 1.00 0.00 H new ATOM 447 N ASN A 31 3.944 6.780 -1.640 1.00 0.00 N ATOM 448 CA ASN A 31 2.581 7.270 -1.294 1.00 0.00 C ATOM 449 C ASN A 31 2.701 8.621 -0.590 1.00 0.00 C ATOM 450 O ASN A 31 1.823 9.457 -0.670 1.00 0.00 O ATOM 451 CB ASN A 31 1.898 6.266 -0.362 1.00 0.00 C ATOM 452 CG ASN A 31 0.405 6.587 -0.273 1.00 0.00 C ATOM 453 OD1 ASN A 31 -0.303 6.517 -1.258 1.00 0.00 O ATOM 454 ND2 ASN A 31 -0.108 6.939 0.874 1.00 0.00 N ATOM 0 H ASN A 31 4.189 5.870 -1.251 1.00 0.00 H new ATOM 0 HA ASN A 31 1.987 7.379 -2.202 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.041 5.252 -0.735 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.350 6.308 0.629 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.102 7.155 0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.485 6.998 1.701 1.00 0.00 H new ATOM 461 N GLY A 32 3.783 8.836 0.107 1.00 0.00 N ATOM 462 CA GLY A 32 3.968 10.124 0.830 1.00 0.00 C ATOM 463 C GLY A 32 3.693 9.908 2.317 1.00 0.00 C ATOM 464 O GLY A 32 3.826 10.809 3.122 1.00 0.00 O ATOM 0 H GLY A 32 4.550 8.171 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.983 10.494 0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.293 10.880 0.429 1.00 0.00 H new ATOM 468 N ALA A 33 3.315 8.717 2.687 1.00 0.00 N ATOM 469 CA ALA A 33 3.036 8.433 4.122 1.00 0.00 C ATOM 470 C ALA A 33 4.344 8.497 4.914 1.00 0.00 C ATOM 471 O ALA A 33 5.399 8.155 4.418 1.00 0.00 O ATOM 472 CB ALA A 33 2.423 7.039 4.259 1.00 0.00 C ATOM 0 H ALA A 33 3.187 7.926 2.056 1.00 0.00 H new ATOM 0 HA ALA A 33 2.337 9.174 4.511 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.219 6.833 5.310 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.492 6.994 3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.120 6.296 3.872 1.00 0.00 H new ATOM 478 N LYS A 34 4.284 8.933 6.143 1.00 0.00 N ATOM 479 CA LYS A 34 5.527 9.017 6.962 1.00 0.00 C ATOM 480 C LYS A 34 6.182 7.636 7.041 1.00 0.00 C ATOM 481 O LYS A 34 7.346 7.471 6.736 1.00 0.00 O ATOM 482 CB LYS A 34 5.162 9.477 8.374 1.00 0.00 C ATOM 483 CG LYS A 34 6.431 9.670 9.204 1.00 0.00 C ATOM 484 CD LYS A 34 6.224 9.054 10.588 1.00 0.00 C ATOM 485 CE LYS A 34 5.020 9.712 11.266 1.00 0.00 C ATOM 486 NZ LYS A 34 5.259 9.791 12.734 1.00 0.00 N ATOM 0 H LYS A 34 3.431 9.234 6.614 1.00 0.00 H new ATOM 0 HA LYS A 34 6.219 9.724 6.505 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.602 10.411 8.328 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.515 8.740 8.850 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.280 9.201 8.707 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.662 10.731 9.296 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.062 7.980 10.499 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.118 9.192 11.196 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.860 10.710 10.858 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.116 9.137 11.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.441 10.238 13.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.391 8.833 13.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.112 10.357 12.917 1.00 0.00 H new ATOM 500 N SER A 35 5.440 6.644 7.447 1.00 0.00 N ATOM 501 CA SER A 35 6.012 5.275 7.545 1.00 0.00 C ATOM 502 C SER A 35 4.943 4.253 7.163 1.00 0.00 C ATOM 503 O SER A 35 3.762 4.540 7.188 1.00 0.00 O ATOM 504 CB SER A 35 6.480 5.015 8.977 1.00 0.00 C ATOM 505 OG SER A 35 5.348 4.931 9.833 1.00 0.00 O ATOM 0 H SER A 35 4.459 6.724 7.716 1.00 0.00 H new ATOM 0 HA SER A 35 6.861 5.186 6.868 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.054 4.089 9.022 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.141 5.816 9.307 1.00 0.00 H new ATOM 0 HG SER A 35 5.644 4.763 10.752 1.00 0.00 H new ATOM 511 N GLY A 36 5.339 3.061 6.814 1.00 0.00 N ATOM 512 CA GLY A 36 4.331 2.034 6.439 1.00 0.00 C ATOM 513 C GLY A 36 4.775 0.652 6.921 1.00 0.00 C ATOM 514 O GLY A 36 5.951 0.356 6.997 1.00 0.00 O ATOM 0 H GLY A 36 6.311 2.756 6.773 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.365 2.286 6.877 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.198 2.024 5.357 1.00 0.00 H new ATOM 518 N TYR A 37 3.834 -0.198 7.235 1.00 0.00 N ATOM 519 CA TYR A 37 4.177 -1.573 7.700 1.00 0.00 C ATOM 520 C TYR A 37 3.453 -2.588 6.814 1.00 0.00 C ATOM 521 O TYR A 37 2.401 -2.308 6.277 1.00 0.00 O ATOM 522 CB TYR A 37 3.728 -1.753 9.151 1.00 0.00 C ATOM 523 CG TYR A 37 4.385 -0.706 10.018 1.00 0.00 C ATOM 524 CD1 TYR A 37 5.725 -0.851 10.397 1.00 0.00 C ATOM 525 CD2 TYR A 37 3.652 0.408 10.444 1.00 0.00 C ATOM 526 CE1 TYR A 37 6.333 0.120 11.202 1.00 0.00 C ATOM 527 CE2 TYR A 37 4.259 1.378 11.249 1.00 0.00 C ATOM 528 CZ TYR A 37 5.601 1.235 11.628 1.00 0.00 C ATOM 529 OH TYR A 37 6.199 2.192 12.422 1.00 0.00 O ATOM 0 H TYR A 37 2.835 0.003 7.189 1.00 0.00 H new ATOM 0 HA TYR A 37 5.255 -1.725 7.638 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.643 -1.668 9.220 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.993 -2.750 9.503 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.289 -1.711 10.069 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.618 0.519 10.151 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.367 0.009 11.494 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.694 2.237 11.578 1.00 0.00 H new ATOM 0 HH TYR A 37 5.551 2.899 12.626 1.00 0.00 H new ATOM 539 N CYS A 38 4.003 -3.760 6.647 1.00 0.00 N ATOM 540 CA CYS A 38 3.332 -4.772 5.787 1.00 0.00 C ATOM 541 C CYS A 38 2.582 -5.784 6.650 1.00 0.00 C ATOM 542 O CYS A 38 3.153 -6.441 7.498 1.00 0.00 O ATOM 543 CB CYS A 38 4.376 -5.495 4.940 1.00 0.00 C ATOM 544 SG CYS A 38 3.548 -6.601 3.775 1.00 0.00 S ATOM 0 H CYS A 38 4.883 -4.058 7.067 1.00 0.00 H new ATOM 0 HA CYS A 38 2.619 -4.267 5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.986 -4.771 4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.050 -6.063 5.581 1.00 0.00 H new ATOM 549 N GLN A 39 1.302 -5.917 6.427 1.00 0.00 N ATOM 550 CA GLN A 39 0.491 -6.887 7.213 1.00 0.00 C ATOM 551 C GLN A 39 -0.129 -7.904 6.258 1.00 0.00 C ATOM 552 O GLN A 39 0.251 -7.992 5.107 1.00 0.00 O ATOM 553 CB GLN A 39 -0.615 -6.150 7.969 1.00 0.00 C ATOM 554 CG GLN A 39 0.012 -5.228 9.014 1.00 0.00 C ATOM 555 CD GLN A 39 -1.093 -4.532 9.808 1.00 0.00 C ATOM 556 OE1 GLN A 39 -2.097 -4.131 9.254 1.00 0.00 O ATOM 557 NE2 GLN A 39 -0.953 -4.381 11.096 1.00 0.00 N ATOM 0 H GLN A 39 0.780 -5.389 5.727 1.00 0.00 H new ATOM 0 HA GLN A 39 1.130 -7.398 7.933 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.222 -5.570 7.274 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.280 -6.866 8.452 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.650 -5.803 9.685 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.646 -4.487 8.527 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.110 -4.718 11.560 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.687 -3.926 11.639 1.00 0.00 H new ATOM 566 N ILE A 40 -1.073 -8.675 6.724 1.00 0.00 N ATOM 567 CA ILE A 40 -1.709 -9.692 5.840 1.00 0.00 C ATOM 568 C ILE A 40 -3.187 -9.352 5.639 1.00 0.00 C ATOM 569 O ILE A 40 -3.800 -8.689 6.452 1.00 0.00 O ATOM 570 CB ILE A 40 -1.577 -11.074 6.487 1.00 0.00 C ATOM 571 CG1 ILE A 40 -2.488 -11.168 7.717 1.00 0.00 C ATOM 572 CG2 ILE A 40 -0.126 -11.289 6.918 1.00 0.00 C ATOM 573 CD1 ILE A 40 -2.284 -12.525 8.394 1.00 0.00 C ATOM 0 H ILE A 40 -1.431 -8.645 7.679 1.00 0.00 H new ATOM 0 HA ILE A 40 -1.212 -9.695 4.870 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.870 -11.837 5.766 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.260 -10.362 8.415 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.530 -11.049 7.422 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.025 -12.271 7.380 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.525 -11.229 6.046 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.158 -10.520 7.636 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.930 -12.596 9.269 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.533 -13.322 7.694 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.243 -12.625 8.702 1.00 0.00 H new ATOM 585 N LEU A 41 -3.764 -9.814 4.565 1.00 0.00 N ATOM 586 CA LEU A 41 -5.201 -9.534 4.307 1.00 0.00 C ATOM 587 C LEU A 41 -6.039 -10.111 5.449 1.00 0.00 C ATOM 588 O LEU A 41 -7.152 -9.691 5.692 1.00 0.00 O ATOM 589 CB LEU A 41 -5.623 -10.190 2.990 1.00 0.00 C ATOM 590 CG LEU A 41 -5.489 -9.190 1.838 1.00 0.00 C ATOM 591 CD1 LEU A 41 -6.594 -8.137 1.941 1.00 0.00 C ATOM 592 CD2 LEU A 41 -4.124 -8.501 1.902 1.00 0.00 C ATOM 0 H LEU A 41 -3.298 -10.376 3.852 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.356 -8.457 4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.003 -11.066 2.796 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.653 -10.538 3.062 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.579 -9.723 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.497 -7.426 1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.567 -8.624 1.886 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.506 -7.609 2.891 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.036 -7.791 1.080 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.028 -7.972 2.850 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.335 -9.249 1.822 1.00 0.00 H new ATOM 604 N GLY A 42 -5.516 -11.088 6.136 1.00 0.00 N ATOM 605 CA GLY A 42 -6.281 -11.715 7.249 1.00 0.00 C ATOM 606 C GLY A 42 -6.848 -13.044 6.754 1.00 0.00 C ATOM 607 O GLY A 42 -7.515 -13.761 7.473 1.00 0.00 O ATOM 0 H GLY A 42 -4.589 -11.480 5.974 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.633 -11.876 8.111 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.086 -11.056 7.574 1.00 0.00 H new ATOM 611 N THR A 43 -6.574 -13.371 5.522 1.00 0.00 N ATOM 612 CA THR A 43 -7.073 -14.649 4.948 1.00 0.00 C ATOM 613 C THR A 43 -6.140 -15.073 3.813 1.00 0.00 C ATOM 614 O THR A 43 -5.257 -15.887 3.994 1.00 0.00 O ATOM 615 CB THR A 43 -8.489 -14.447 4.400 1.00 0.00 C ATOM 616 OG1 THR A 43 -8.545 -13.226 3.677 1.00 0.00 O ATOM 617 CG2 THR A 43 -9.485 -14.401 5.560 1.00 0.00 C ATOM 0 H THR A 43 -6.020 -12.801 4.883 1.00 0.00 H new ATOM 0 HA THR A 43 -7.096 -15.420 5.719 1.00 0.00 H new ATOM 0 HB THR A 43 -8.744 -15.274 3.738 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.450 -13.096 3.324 1.00 0.00 H new ATOM 0 HG21 THR A 43 -10.492 -14.257 5.169 1.00 0.00 H new ATOM 0 HG22 THR A 43 -9.441 -15.338 6.114 1.00 0.00 H new ATOM 0 HG23 THR A 43 -9.232 -13.575 6.224 1.00 0.00 H new ATOM 625 N TYR A 44 -6.329 -14.518 2.646 1.00 0.00 N ATOM 626 CA TYR A 44 -5.453 -14.874 1.493 1.00 0.00 C ATOM 627 C TYR A 44 -4.829 -13.600 0.912 1.00 0.00 C ATOM 628 O TYR A 44 -5.466 -12.568 0.830 1.00 0.00 O ATOM 629 CB TYR A 44 -6.288 -15.568 0.414 1.00 0.00 C ATOM 630 CG TYR A 44 -6.921 -16.811 0.989 1.00 0.00 C ATOM 631 CD1 TYR A 44 -6.176 -17.991 1.093 1.00 0.00 C ATOM 632 CD2 TYR A 44 -8.254 -16.783 1.419 1.00 0.00 C ATOM 633 CE1 TYR A 44 -6.764 -19.145 1.626 1.00 0.00 C ATOM 634 CE2 TYR A 44 -8.841 -17.938 1.953 1.00 0.00 C ATOM 635 CZ TYR A 44 -8.096 -19.118 2.056 1.00 0.00 C ATOM 636 OH TYR A 44 -8.674 -20.255 2.581 1.00 0.00 O ATOM 0 H TYR A 44 -7.055 -13.831 2.441 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.663 -15.545 1.831 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.059 -14.892 0.045 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.658 -15.828 -0.437 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.148 -18.012 0.762 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.829 -15.872 1.339 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.190 -20.056 1.705 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.868 -17.917 2.285 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.602 -20.064 2.831 1.00 0.00 H new ATOM 646 N GLY A 45 -3.593 -13.666 0.498 1.00 0.00 N ATOM 647 CA GLY A 45 -2.934 -12.463 -0.088 1.00 0.00 C ATOM 648 C GLY A 45 -2.226 -11.656 1.005 1.00 0.00 C ATOM 649 O GLY A 45 -2.197 -12.037 2.158 1.00 0.00 O ATOM 0 H GLY A 45 -3.010 -14.502 0.540 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.214 -12.769 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.677 -11.840 -0.586 1.00 0.00 H new ATOM 653 N ASN A 46 -1.653 -10.538 0.641 1.00 0.00 N ATOM 654 CA ASN A 46 -0.942 -9.689 1.636 1.00 0.00 C ATOM 655 C ASN A 46 -1.234 -8.216 1.330 1.00 0.00 C ATOM 656 O ASN A 46 -1.640 -7.875 0.237 1.00 0.00 O ATOM 657 CB ASN A 46 0.564 -9.946 1.543 1.00 0.00 C ATOM 658 CG ASN A 46 1.271 -9.257 2.711 1.00 0.00 C ATOM 659 OD1 ASN A 46 1.891 -8.229 2.538 1.00 0.00 O ATOM 660 ND2 ASN A 46 1.205 -9.788 3.901 1.00 0.00 N ATOM 0 H ASN A 46 -1.649 -10.176 -0.313 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.284 -9.931 2.642 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.763 -11.017 1.564 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.950 -9.569 0.596 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.675 -9.339 4.687 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.683 -10.653 4.045 1.00 0.00 H new ATOM 667 N GLY A 47 -1.038 -7.337 2.279 1.00 0.00 N ATOM 668 CA GLY A 47 -1.318 -5.893 2.014 1.00 0.00 C ATOM 669 C GLY A 47 -0.248 -5.010 2.663 1.00 0.00 C ATOM 670 O GLY A 47 0.485 -5.438 3.534 1.00 0.00 O ATOM 0 H GLY A 47 -0.700 -7.553 3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.343 -5.713 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.301 -5.630 2.405 1.00 0.00 H new ATOM 674 N CYS A 48 -0.168 -3.772 2.249 1.00 0.00 N ATOM 675 CA CYS A 48 0.835 -2.843 2.839 1.00 0.00 C ATOM 676 C CYS A 48 0.121 -1.856 3.765 1.00 0.00 C ATOM 677 O CYS A 48 -1.047 -1.572 3.595 1.00 0.00 O ATOM 678 CB CYS A 48 1.545 -2.071 1.723 1.00 0.00 C ATOM 679 SG CYS A 48 3.156 -2.827 1.389 1.00 0.00 S ATOM 0 H CYS A 48 -0.758 -3.365 1.524 1.00 0.00 H new ATOM 0 HA CYS A 48 1.571 -3.414 3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.936 -2.076 0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.675 -1.029 2.014 1.00 0.00 H new ATOM 684 N TRP A 49 0.812 -1.335 4.744 1.00 0.00 N ATOM 685 CA TRP A 49 0.176 -0.373 5.687 1.00 0.00 C ATOM 686 C TRP A 49 0.869 0.989 5.567 1.00 0.00 C ATOM 687 O TRP A 49 2.077 1.066 5.482 1.00 0.00 O ATOM 688 CB TRP A 49 0.335 -0.905 7.114 1.00 0.00 C ATOM 689 CG TRP A 49 -0.768 -0.385 7.975 1.00 0.00 C ATOM 690 CD1 TRP A 49 -0.721 0.755 8.697 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.077 -0.975 8.222 1.00 0.00 C ATOM 692 NE1 TRP A 49 -1.919 0.909 9.369 1.00 0.00 N ATOM 693 CE2 TRP A 49 -2.789 -0.133 9.108 1.00 0.00 C ATOM 694 CE3 TRP A 49 -2.708 -2.145 7.766 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -4.084 -0.443 9.527 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -4.010 -2.461 8.184 1.00 0.00 C ATOM 697 CH2 TRP A 49 -4.698 -1.611 9.063 1.00 0.00 C ATOM 0 H TRP A 49 1.794 -1.536 4.931 1.00 0.00 H new ATOM 0 HA TRP A 49 -0.882 -0.260 5.450 1.00 0.00 H new ATOM 0 HB2 TRP A 49 0.321 -1.995 7.109 1.00 0.00 H new ATOM 0 HB3 TRP A 49 1.300 -0.600 7.520 1.00 0.00 H new ATOM 0 HD1 TRP A 49 0.116 1.436 8.742 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.135 1.695 9.982 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -2.187 -2.806 7.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.608 0.214 10.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -4.485 -3.363 7.827 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -5.700 -1.858 9.381 1.00 0.00 H new ATOM 708 N CYS A 50 0.117 2.063 5.560 1.00 0.00 N ATOM 709 CA CYS A 50 0.750 3.414 5.450 1.00 0.00 C ATOM 710 C CYS A 50 0.156 4.354 6.503 1.00 0.00 C ATOM 711 O CYS A 50 -1.044 4.413 6.690 1.00 0.00 O ATOM 712 CB CYS A 50 0.504 3.991 4.054 1.00 0.00 C ATOM 713 SG CYS A 50 1.639 3.220 2.873 1.00 0.00 S ATOM 0 H CYS A 50 -0.901 2.063 5.625 1.00 0.00 H new ATOM 0 HA CYS A 50 1.823 3.317 5.617 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.528 3.813 3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.651 5.071 4.064 1.00 0.00 H new ATOM 718 N ILE A 51 0.994 5.088 7.190 1.00 0.00 N ATOM 719 CA ILE A 51 0.498 6.028 8.236 1.00 0.00 C ATOM 720 C ILE A 51 0.985 7.448 7.938 1.00 0.00 C ATOM 721 O ILE A 51 2.135 7.667 7.612 1.00 0.00 O ATOM 722 CB ILE A 51 1.019 5.582 9.601 1.00 0.00 C ATOM 723 CG1 ILE A 51 0.533 4.159 9.883 1.00 0.00 C ATOM 724 CG2 ILE A 51 0.490 6.525 10.684 1.00 0.00 C ATOM 725 CD1 ILE A 51 1.676 3.336 10.476 1.00 0.00 C ATOM 0 H ILE A 51 2.007 5.075 7.069 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.592 6.022 8.239 1.00 0.00 H new ATOM 0 HB ILE A 51 2.109 5.606 9.603 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.309 4.182 10.574 1.00 0.00 H new ATOM 0 HG13 ILE A 51 0.177 3.696 8.963 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.862 6.206 11.658 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.830 7.540 10.480 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -0.600 6.501 10.687 1.00 0.00 H new ATOM 0 HD11 ILE A 51 1.329 2.322 10.677 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.505 3.302 9.769 1.00 0.00 H new ATOM 0 HD13 ILE A 51 2.011 3.795 11.406 1.00 0.00 H new ATOM 737 N ALA A 52 0.115 8.415 8.054 1.00 0.00 N ATOM 738 CA ALA A 52 0.519 9.824 7.786 1.00 0.00 C ATOM 739 C ALA A 52 -0.456 10.772 8.486 1.00 0.00 C ATOM 740 O ALA A 52 -0.075 11.570 9.318 1.00 0.00 O ATOM 741 CB ALA A 52 0.488 10.087 6.279 1.00 0.00 C ATOM 0 H ALA A 52 -0.861 8.289 8.324 1.00 0.00 H new ATOM 0 HA ALA A 52 1.528 9.991 8.163 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.784 11.118 6.083 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.179 9.410 5.777 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.521 9.921 5.901 1.00 0.00 H new ATOM 747 N LEU A 53 -1.714 10.683 8.151 1.00 0.00 N ATOM 748 CA LEU A 53 -2.730 11.568 8.789 1.00 0.00 C ATOM 749 C LEU A 53 -3.866 10.705 9.343 1.00 0.00 C ATOM 750 O LEU A 53 -4.912 10.577 8.739 1.00 0.00 O ATOM 751 CB LEU A 53 -3.282 12.543 7.746 1.00 0.00 C ATOM 752 CG LEU A 53 -4.294 13.486 8.403 1.00 0.00 C ATOM 753 CD1 LEU A 53 -3.712 14.899 8.458 1.00 0.00 C ATOM 754 CD2 LEU A 53 -5.585 13.501 7.581 1.00 0.00 C ATOM 0 H LEU A 53 -2.084 10.032 7.459 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.272 12.133 9.601 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -2.468 13.118 7.305 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -3.758 11.992 6.935 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.509 13.140 9.414 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -4.432 15.571 8.926 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.791 14.891 9.041 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.498 15.244 7.446 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -6.306 14.172 8.048 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -5.369 13.847 6.570 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -6.001 12.494 7.538 1.00 0.00 H new ATOM 766 N PRO A 54 -3.654 10.116 10.487 1.00 0.00 N ATOM 767 CA PRO A 54 -4.663 9.239 11.147 1.00 0.00 C ATOM 768 C PRO A 54 -6.045 9.895 11.240 1.00 0.00 C ATOM 769 O PRO A 54 -6.247 11.007 10.797 1.00 0.00 O ATOM 770 CB PRO A 54 -4.090 9.006 12.544 1.00 0.00 C ATOM 771 CG PRO A 54 -2.617 9.210 12.409 1.00 0.00 C ATOM 772 CD PRO A 54 -2.419 10.221 11.280 1.00 0.00 C ATOM 0 HA PRO A 54 -4.822 8.321 10.581 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.518 9.702 13.265 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.316 8.000 12.899 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.190 9.581 13.341 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.115 8.270 12.180 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.278 11.230 11.668 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.539 9.984 10.682 1.00 0.00 H new ATOM 780 N ASP A 55 -6.995 9.201 11.808 1.00 0.00 N ATOM 781 CA ASP A 55 -8.372 9.760 11.936 1.00 0.00 C ATOM 782 C ASP A 55 -8.898 10.142 10.552 1.00 0.00 C ATOM 783 O ASP A 55 -9.501 11.181 10.368 1.00 0.00 O ATOM 784 CB ASP A 55 -8.348 10.998 12.838 1.00 0.00 C ATOM 785 CG ASP A 55 -7.943 10.589 14.255 1.00 0.00 C ATOM 786 OD1 ASP A 55 -7.969 9.403 14.539 1.00 0.00 O ATOM 787 OD2 ASP A 55 -7.612 11.469 15.032 1.00 0.00 O ATOM 0 H ASP A 55 -6.875 8.264 12.192 1.00 0.00 H new ATOM 0 HA ASP A 55 -9.026 9.009 12.378 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.646 11.733 12.446 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.330 11.471 12.851 1.00 0.00 H new ATOM 792 N ASN A 56 -8.677 9.306 9.576 1.00 0.00 N ATOM 793 CA ASN A 56 -9.164 9.610 8.204 1.00 0.00 C ATOM 794 C ASN A 56 -9.507 8.303 7.487 1.00 0.00 C ATOM 795 O ASN A 56 -8.653 7.467 7.266 1.00 0.00 O ATOM 796 CB ASN A 56 -8.075 10.350 7.427 1.00 0.00 C ATOM 797 CG ASN A 56 -8.677 10.964 6.163 1.00 0.00 C ATOM 798 OD1 ASN A 56 -8.004 11.666 5.434 1.00 0.00 O ATOM 799 ND2 ASN A 56 -9.927 10.729 5.869 1.00 0.00 N ATOM 0 H ASN A 56 -8.178 8.422 9.671 1.00 0.00 H new ATOM 0 HA ASN A 56 -10.054 10.237 8.263 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -7.636 11.130 8.049 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -7.271 9.663 7.163 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.338 11.134 5.028 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -10.493 10.140 6.480 1.00 0.00 H new ATOM 806 N VAL A 57 -10.750 8.119 7.124 1.00 0.00 N ATOM 807 CA VAL A 57 -11.149 6.866 6.423 1.00 0.00 C ATOM 808 C VAL A 57 -11.824 7.212 5.093 1.00 0.00 C ATOM 809 O VAL A 57 -13.026 7.107 4.954 1.00 0.00 O ATOM 810 CB VAL A 57 -12.127 6.084 7.302 1.00 0.00 C ATOM 811 CG1 VAL A 57 -13.419 6.884 7.469 1.00 0.00 C ATOM 812 CG2 VAL A 57 -12.443 4.741 6.639 1.00 0.00 C ATOM 0 H VAL A 57 -11.506 8.785 7.284 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.263 6.260 6.231 1.00 0.00 H new ATOM 0 HB VAL A 57 -11.678 5.913 8.280 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -14.114 6.325 8.095 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -13.196 7.842 7.939 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.869 7.056 6.491 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -13.140 4.182 7.264 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -12.891 4.915 5.661 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.523 4.169 6.520 1.00 0.00 H new ATOM 822 N PRO A 58 -11.053 7.621 4.120 1.00 0.00 N ATOM 823 CA PRO A 58 -11.576 7.988 2.775 1.00 0.00 C ATOM 824 C PRO A 58 -11.848 6.756 1.906 1.00 0.00 C ATOM 825 O PRO A 58 -12.967 6.501 1.509 1.00 0.00 O ATOM 826 CB PRO A 58 -10.453 8.828 2.173 1.00 0.00 C ATOM 827 CG PRO A 58 -9.200 8.330 2.817 1.00 0.00 C ATOM 828 CD PRO A 58 -9.590 7.782 4.194 1.00 0.00 C ATOM 0 HA PRO A 58 -12.530 8.512 2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -10.412 8.712 1.090 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -10.604 9.889 2.374 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -8.737 7.552 2.210 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -8.471 9.134 2.915 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -9.095 6.833 4.399 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -9.305 8.469 4.991 1.00 0.00 H new ATOM 836 N ILE A 59 -10.829 5.992 1.612 1.00 0.00 N ATOM 837 CA ILE A 59 -11.022 4.776 0.771 1.00 0.00 C ATOM 838 C ILE A 59 -12.004 5.075 -0.362 1.00 0.00 C ATOM 839 O ILE A 59 -13.055 4.473 -0.460 1.00 0.00 O ATOM 840 CB ILE A 59 -11.560 3.631 1.631 1.00 0.00 C ATOM 841 CG1 ILE A 59 -10.465 3.167 2.592 1.00 0.00 C ATOM 842 CG2 ILE A 59 -11.974 2.464 0.732 1.00 0.00 C ATOM 843 CD1 ILE A 59 -11.051 2.166 3.589 1.00 0.00 C ATOM 0 H ILE A 59 -9.871 6.159 1.919 1.00 0.00 H new ATOM 0 HA ILE A 59 -10.063 4.485 0.344 1.00 0.00 H new ATOM 0 HB ILE A 59 -12.426 3.976 2.197 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.649 2.706 2.035 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -10.046 4.022 3.123 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -12.357 1.649 1.347 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -12.751 2.794 0.042 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -11.110 2.116 0.166 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -10.270 1.835 4.274 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -11.852 2.642 4.154 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -11.449 1.306 3.050 1.00 0.00 H new ATOM 855 N ARG A 60 -11.666 5.992 -1.225 1.00 0.00 N ATOM 856 CA ARG A 60 -12.576 6.316 -2.357 1.00 0.00 C ATOM 857 C ARG A 60 -12.938 5.010 -3.055 1.00 0.00 C ATOM 858 O ARG A 60 -14.034 4.826 -3.547 1.00 0.00 O ATOM 859 CB ARG A 60 -11.838 7.212 -3.348 1.00 0.00 C ATOM 860 CG ARG A 60 -11.343 8.468 -2.636 1.00 0.00 C ATOM 861 CD ARG A 60 -10.388 9.219 -3.560 1.00 0.00 C ATOM 862 NE ARG A 60 -11.157 9.838 -4.676 1.00 0.00 N ATOM 863 CZ ARG A 60 -11.817 10.946 -4.477 1.00 0.00 C ATOM 864 NH1 ARG A 60 -11.803 11.514 -3.303 1.00 0.00 N ATOM 865 NH2 ARG A 60 -12.492 11.488 -5.455 1.00 0.00 N ATOM 0 H ARG A 60 -10.800 6.530 -1.195 1.00 0.00 H new ATOM 0 HA ARG A 60 -13.470 6.824 -1.996 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -10.996 6.673 -3.783 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -12.500 7.485 -4.169 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -12.186 9.105 -2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -10.837 8.200 -1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -9.855 9.988 -3.001 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -9.637 8.536 -3.957 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.168 9.396 -5.595 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -11.276 11.092 -2.539 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -12.319 12.380 -3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -12.503 11.045 -6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -13.008 12.354 -5.300 1.00 0.00 H new ATOM 879 N ILE A 61 -12.006 4.103 -3.091 1.00 0.00 N ATOM 880 CA ILE A 61 -12.242 2.790 -3.740 1.00 0.00 C ATOM 881 C ILE A 61 -13.334 2.034 -2.968 1.00 0.00 C ATOM 882 O ILE A 61 -13.255 1.901 -1.763 1.00 0.00 O ATOM 883 CB ILE A 61 -10.941 1.997 -3.677 1.00 0.00 C ATOM 884 CG1 ILE A 61 -10.040 2.388 -4.850 1.00 0.00 C ATOM 885 CG2 ILE A 61 -11.230 0.495 -3.732 1.00 0.00 C ATOM 886 CD1 ILE A 61 -9.933 3.913 -4.933 1.00 0.00 C ATOM 0 H ILE A 61 -11.075 4.220 -2.691 1.00 0.00 H new ATOM 0 HA ILE A 61 -12.560 2.924 -4.774 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.437 2.226 -2.738 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.050 1.951 -4.722 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -10.446 1.991 -5.781 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -10.292 -0.058 -3.686 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -11.858 0.214 -2.887 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.746 0.258 -4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -9.291 4.188 -5.770 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -10.925 4.340 -5.082 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -9.507 4.299 -4.007 1.00 0.00 H new ATOM 898 N PRO A 62 -14.341 1.533 -3.641 1.00 0.00 N ATOM 899 CA PRO A 62 -15.439 0.778 -2.976 1.00 0.00 C ATOM 900 C PRO A 62 -15.017 -0.645 -2.600 1.00 0.00 C ATOM 901 O PRO A 62 -15.826 -1.551 -2.548 1.00 0.00 O ATOM 902 CB PRO A 62 -16.540 0.750 -4.028 1.00 0.00 C ATOM 903 CG PRO A 62 -15.831 0.816 -5.338 1.00 0.00 C ATOM 904 CD PRO A 62 -14.558 1.628 -5.100 1.00 0.00 C ATOM 0 HA PRO A 62 -15.744 1.242 -2.038 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -17.137 -0.158 -3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -17.222 1.591 -3.907 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -15.592 -0.184 -5.701 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -16.457 1.288 -6.095 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -13.714 1.220 -5.656 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -14.679 2.663 -5.419 1.00 0.00 H new ATOM 912 N GLY A 63 -13.755 -0.848 -2.338 1.00 0.00 N ATOM 913 CA GLY A 63 -13.279 -2.209 -1.968 1.00 0.00 C ATOM 914 C GLY A 63 -12.707 -2.906 -3.205 1.00 0.00 C ATOM 915 O GLY A 63 -12.308 -4.052 -3.152 1.00 0.00 O ATOM 0 H GLY A 63 -13.033 -0.128 -2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -12.517 -2.140 -1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -14.102 -2.794 -1.556 1.00 0.00 H new ATOM 919 N LYS A 64 -12.661 -2.218 -4.315 1.00 0.00 N ATOM 920 CA LYS A 64 -12.112 -2.828 -5.556 1.00 0.00 C ATOM 921 C LYS A 64 -11.023 -1.918 -6.123 1.00 0.00 C ATOM 922 O LYS A 64 -11.177 -0.714 -6.185 1.00 0.00 O ATOM 923 CB LYS A 64 -13.234 -2.987 -6.587 1.00 0.00 C ATOM 924 CG LYS A 64 -14.289 -3.955 -6.047 1.00 0.00 C ATOM 925 CD LYS A 64 -15.424 -4.092 -7.065 1.00 0.00 C ATOM 926 CE LYS A 64 -14.895 -4.756 -8.340 1.00 0.00 C ATOM 927 NZ LYS A 64 -14.662 -3.715 -9.381 1.00 0.00 N ATOM 0 H LYS A 64 -12.982 -1.255 -4.413 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.690 -3.807 -5.328 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -13.688 -2.019 -6.799 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -12.828 -3.361 -7.527 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.840 -4.929 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.680 -3.591 -5.097 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -16.234 -4.686 -6.643 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.837 -3.111 -7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.968 -5.288 -8.128 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -15.610 -5.494 -8.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.468 -3.695 -10.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -14.563 -2.785 -8.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.792 -3.938 -9.906 1.00 0.00 H new ATOM 941 N CYS A 65 -9.924 -2.480 -6.539 1.00 0.00 N ATOM 942 CA CYS A 65 -8.829 -1.642 -7.100 1.00 0.00 C ATOM 943 C CYS A 65 -9.341 -0.885 -8.327 1.00 0.00 C ATOM 944 O CYS A 65 -8.857 0.178 -8.658 1.00 0.00 O ATOM 945 CB CYS A 65 -7.664 -2.543 -7.506 1.00 0.00 C ATOM 946 SG CYS A 65 -7.035 -3.412 -6.047 1.00 0.00 S ATOM 0 H CYS A 65 -9.736 -3.482 -6.515 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.494 -0.927 -6.349 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -7.991 -3.262 -8.257 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.871 -1.948 -7.958 1.00 0.00 H new ATOM 951 N HIS A 66 -10.319 -1.426 -9.003 1.00 0.00 N ATOM 952 CA HIS A 66 -10.865 -0.739 -10.208 1.00 0.00 C ATOM 953 C HIS A 66 -12.220 -0.114 -9.870 1.00 0.00 C ATOM 954 O HIS A 66 -13.200 -0.842 -9.862 1.00 0.00 O ATOM 955 CB HIS A 66 -11.041 -1.755 -11.339 1.00 0.00 C ATOM 956 CG HIS A 66 -9.723 -2.421 -11.622 1.00 0.00 C ATOM 957 ND1 HIS A 66 -8.672 -1.753 -12.235 1.00 0.00 N ATOM 958 CD2 HIS A 66 -9.268 -3.695 -11.383 1.00 0.00 C ATOM 959 CE1 HIS A 66 -7.647 -2.619 -12.343 1.00 0.00 C ATOM 960 NE2 HIS A 66 -7.960 -3.814 -11.839 1.00 0.00 N ATOM 961 OXT HIS A 66 -12.255 1.080 -9.625 1.00 0.00 O ATOM 0 H HIS A 66 -10.763 -2.315 -8.772 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.173 0.042 -10.524 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -11.785 -2.501 -11.060 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -11.409 -1.257 -12.236 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -9.838 -4.483 -10.913 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.691 -2.377 -12.783 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -7.365 -4.641 -11.797 1.00 0.00 H new TER 970 HIS A 66