USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 8 GLN : amide:sc= 1.92 K(o=3,f=-2.5) USER MOD Set 1.2: A 67 SER OG : rot 158:sc= 1.11 USER MOD Single : A 1 VAL N :NH3+ 178:sc= -0.262 (180deg=-0.268) USER MOD Single : A 5 TYR OH : rot -52:sc= 1.26 USER MOD Single : A 11 ASN : amide:sc= 0.0633 K(o=0.063,f=-6.9!) USER MOD Single : A 14 TYR OH : rot 150:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.566 K(o=-0.57,f=-0.0097) USER MOD Single : A 20 SER OG : rot -41:sc= 0.273 USER MOD Single : A 21 SER OG : rot 180:sc= 0.19 USER MOD Single : A 25 THR OG1 : rot 78:sc= 1.33 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.196) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.112 USER MOD Single : A 36 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.044) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= 0.0518 K(o=0.052,f=-0.46) USER MOD Single : A 50 ASN : amide:sc= 0.951 K(o=0.95,f=-3.5!) USER MOD Single : A 55 ASN : amide:sc= -0.249 K(o=-0.25,f=-1.7!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HE2:sc= -1.31 K(o=-1.3,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.571 11.727 6.299 1.00 0.00 N ATOM 2 CA VAL A 1 6.206 10.451 5.633 1.00 0.00 C ATOM 3 C VAL A 1 5.174 9.711 6.444 1.00 0.00 C ATOM 4 O VAL A 1 4.957 9.998 7.624 1.00 0.00 O ATOM 5 CB VAL A 1 7.432 9.553 5.404 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.366 10.198 4.357 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.170 9.240 6.727 1.00 0.00 C ATOM 0 H1 VAL A 1 7.308 12.209 5.745 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.731 12.337 6.364 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.930 11.529 7.255 1.00 0.00 H new ATOM 0 HA VAL A 1 5.789 10.703 4.658 1.00 0.00 H new ATOM 0 HB VAL A 1 7.091 8.594 5.013 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.233 9.557 4.199 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.829 10.320 3.416 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.696 11.173 4.716 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.030 8.603 6.522 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.508 10.170 7.184 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.492 8.726 7.409 1.00 0.00 H new ATOM 19 N ARG A 2 4.532 8.701 5.814 1.00 0.00 N ATOM 20 CA ARG A 2 3.785 7.685 6.508 1.00 0.00 C ATOM 21 C ARG A 2 4.673 6.469 6.473 1.00 0.00 C ATOM 22 O ARG A 2 5.619 6.402 5.686 1.00 0.00 O ATOM 23 CB ARG A 2 2.445 7.248 5.844 1.00 0.00 C ATOM 24 CG ARG A 2 1.406 8.343 5.533 1.00 0.00 C ATOM 25 CD ARG A 2 1.504 8.913 4.102 1.00 0.00 C ATOM 26 NE ARG A 2 0.130 9.183 3.539 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.619 10.291 3.835 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.154 11.271 4.659 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.861 10.410 3.275 1.00 0.00 N ATOM 0 H ARG A 2 4.532 8.588 4.800 1.00 0.00 H new ATOM 0 HA ARG A 2 3.524 8.087 7.487 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.684 6.739 4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.972 6.513 6.496 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.407 7.934 5.683 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.527 9.158 6.247 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.086 9.835 4.112 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.033 8.209 3.460 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.266 8.497 2.897 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.775 11.191 5.074 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.734 12.085 4.861 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.211 9.683 2.652 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.437 11.226 3.481 1.00 0.00 H new ATOM 43 N ASP A 3 4.322 5.442 7.276 1.00 0.00 N ATOM 44 CA ASP A 3 4.724 4.082 7.038 1.00 0.00 C ATOM 45 C ASP A 3 3.334 3.562 7.075 1.00 0.00 C ATOM 46 O ASP A 3 2.539 4.101 7.854 1.00 0.00 O ATOM 47 CB ASP A 3 5.535 3.372 8.157 1.00 0.00 C ATOM 48 CG ASP A 3 6.894 4.040 8.367 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.501 4.491 7.362 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.351 4.089 9.539 1.00 0.00 O ATOM 0 H ASP A 3 3.746 5.558 8.110 1.00 0.00 H new ATOM 0 HA ASP A 3 5.380 3.951 6.177 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.969 3.393 9.088 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.679 2.324 7.895 1.00 0.00 H new ATOM 55 N GLY A 4 2.950 2.608 6.213 1.00 0.00 N ATOM 56 CA GLY A 4 1.586 2.180 6.286 1.00 0.00 C ATOM 57 C GLY A 4 1.493 0.877 5.604 1.00 0.00 C ATOM 58 O GLY A 4 2.451 0.412 4.990 1.00 0.00 O ATOM 0 H GLY A 4 3.535 2.157 5.510 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.267 2.093 7.325 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.930 2.909 5.811 1.00 0.00 H new ATOM 62 N TYR A 5 0.263 0.326 5.607 1.00 0.00 N ATOM 63 CA TYR A 5 -0.198 -0.622 4.632 1.00 0.00 C ATOM 64 C TYR A 5 -0.428 0.201 3.405 1.00 0.00 C ATOM 65 O TYR A 5 -1.051 1.258 3.501 1.00 0.00 O ATOM 66 CB TYR A 5 -1.557 -1.227 5.033 1.00 0.00 C ATOM 67 CG TYR A 5 -1.373 -2.250 6.103 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.891 -3.522 5.760 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.711 -1.976 7.441 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.793 -4.520 6.730 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.621 -2.981 8.411 1.00 0.00 C ATOM 72 CZ TYR A 5 -1.197 -4.265 8.046 1.00 0.00 C ATOM 73 OH TYR A 5 -1.278 -5.334 8.963 1.00 0.00 O ATOM 0 H TYR A 5 -0.438 0.548 6.314 1.00 0.00 H new ATOM 0 HA TYR A 5 0.515 -1.438 4.514 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.224 -0.440 5.384 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.031 -1.682 4.163 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.595 -3.729 4.742 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.041 -0.986 7.721 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.404 -5.492 6.465 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.878 -2.767 9.438 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.826 -6.051 8.582 1.00 0.00 H new ATOM 83 N ILE A 6 0.105 -0.222 2.245 1.00 0.00 N ATOM 84 CA ILE A 6 -0.076 0.493 1.015 1.00 0.00 C ATOM 85 C ILE A 6 -1.315 -0.082 0.388 1.00 0.00 C ATOM 86 O ILE A 6 -1.553 -1.312 0.420 1.00 0.00 O ATOM 87 CB ILE A 6 1.149 0.530 0.098 1.00 0.00 C ATOM 88 CG1 ILE A 6 0.996 1.566 -1.042 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.502 -0.868 -0.426 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.298 1.873 -1.789 1.00 0.00 C ATOM 0 H ILE A 6 0.668 -1.068 2.157 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.203 1.558 1.212 1.00 0.00 H new ATOM 0 HB ILE A 6 1.992 0.866 0.702 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.259 1.198 -1.756 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.602 2.493 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.376 -0.804 -1.074 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.720 -1.527 0.414 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.660 -1.268 -0.991 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.104 2.607 -2.571 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.033 2.272 -1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.684 0.958 -2.238 1.00 0.00 H new ATOM 102 N ALA A 7 -2.119 0.865 -0.145 1.00 0.00 N ATOM 103 CA ALA A 7 -3.327 0.641 -0.879 1.00 0.00 C ATOM 104 C ALA A 7 -3.002 0.772 -2.326 1.00 0.00 C ATOM 105 O ALA A 7 -1.849 0.684 -2.724 1.00 0.00 O ATOM 106 CB ALA A 7 -4.423 1.683 -0.576 1.00 0.00 C ATOM 0 H ALA A 7 -1.904 1.858 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.703 -0.343 -0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.312 1.457 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.672 1.652 0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.060 2.678 -0.834 1.00 0.00 H new ATOM 112 N GLN A 8 -4.023 1.043 -3.154 1.00 0.00 N ATOM 113 CA GLN A 8 -3.825 1.525 -4.491 1.00 0.00 C ATOM 114 C GLN A 8 -4.057 2.970 -4.211 1.00 0.00 C ATOM 115 O GLN A 8 -4.897 3.207 -3.340 1.00 0.00 O ATOM 116 CB GLN A 8 -4.891 0.998 -5.463 1.00 0.00 C ATOM 117 CG GLN A 8 -4.792 -0.519 -5.663 1.00 0.00 C ATOM 118 CD GLN A 8 -6.134 -1.015 -6.198 1.00 0.00 C ATOM 119 OE1 GLN A 8 -6.592 -0.556 -7.252 1.00 0.00 O ATOM 120 NE2 GLN A 8 -6.791 -1.941 -5.443 1.00 0.00 N ATOM 0 H GLN A 8 -5.003 0.927 -2.896 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.880 1.247 -4.957 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.882 1.249 -5.084 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.782 1.498 -6.426 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.991 -0.759 -6.362 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.552 -1.012 -4.721 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.370 -2.288 -4.581 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.704 -2.287 -5.740 1.00 0.00 H new ATOM 129 N PRO A 9 -3.355 3.929 -4.809 1.00 0.00 N ATOM 130 CA PRO A 9 -2.819 5.089 -4.096 1.00 0.00 C ATOM 131 C PRO A 9 -3.830 6.170 -3.803 1.00 0.00 C ATOM 132 O PRO A 9 -3.433 7.326 -3.645 1.00 0.00 O ATOM 133 CB PRO A 9 -1.711 5.616 -5.035 1.00 0.00 C ATOM 134 CG PRO A 9 -2.102 5.108 -6.424 1.00 0.00 C ATOM 135 CD PRO A 9 -2.717 3.747 -6.112 1.00 0.00 C ATOM 0 HA PRO A 9 -2.468 4.798 -3.106 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.658 6.704 -5.012 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.731 5.243 -4.739 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.813 5.773 -6.915 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.238 5.022 -7.084 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.441 3.454 -6.872 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.958 2.966 -6.077 1.00 0.00 H new ATOM 143 N GLU A 10 -5.114 5.809 -3.695 1.00 0.00 N ATOM 144 CA GLU A 10 -6.220 6.650 -3.379 1.00 0.00 C ATOM 145 C GLU A 10 -6.680 6.097 -2.065 1.00 0.00 C ATOM 146 O GLU A 10 -6.318 6.637 -1.025 1.00 0.00 O ATOM 147 CB GLU A 10 -7.257 6.682 -4.519 1.00 0.00 C ATOM 148 CG GLU A 10 -6.603 7.075 -5.864 1.00 0.00 C ATOM 149 CD GLU A 10 -7.595 7.178 -7.027 1.00 0.00 C ATOM 150 OE1 GLU A 10 -8.826 7.046 -6.802 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.116 7.381 -8.175 1.00 0.00 O ATOM 0 H GLU A 10 -5.404 4.842 -3.842 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.990 7.711 -3.284 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.727 5.703 -4.613 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.047 7.393 -4.275 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.096 8.033 -5.745 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.839 6.339 -6.115 1.00 0.00 H new ATOM 158 N ASN A 11 -7.425 4.977 -2.059 1.00 0.00 N ATOM 159 CA ASN A 11 -7.657 4.192 -0.888 1.00 0.00 C ATOM 160 C ASN A 11 -8.190 2.990 -1.592 1.00 0.00 C ATOM 161 O ASN A 11 -8.772 3.162 -2.656 1.00 0.00 O ATOM 162 CB ASN A 11 -8.687 4.783 0.121 1.00 0.00 C ATOM 163 CG ASN A 11 -8.913 3.881 1.345 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.345 2.791 1.467 1.00 0.00 O ATOM 165 ND2 ASN A 11 -9.765 4.347 2.300 1.00 0.00 N ATOM 0 H ASN A 11 -7.879 4.607 -2.894 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.792 4.068 -0.237 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.340 5.760 0.456 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.638 4.940 -0.389 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.945 3.793 3.137 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.223 5.250 2.178 1.00 0.00 H new ATOM 172 N CYS A 12 -7.943 1.795 -1.033 1.00 0.00 N ATOM 173 CA CYS A 12 -8.315 0.460 -1.431 1.00 0.00 C ATOM 174 C CYS A 12 -7.359 -0.277 -0.543 1.00 0.00 C ATOM 175 O CYS A 12 -6.952 0.263 0.482 1.00 0.00 O ATOM 176 CB CYS A 12 -8.110 0.054 -2.921 1.00 0.00 C ATOM 177 SG CYS A 12 -9.405 0.618 -4.062 1.00 0.00 S ATOM 0 H CYS A 12 -7.400 1.758 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.386 0.279 -1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.152 0.449 -3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.045 -1.033 -2.979 1.00 0.00 H new ATOM 182 N VAL A 13 -6.935 -1.494 -0.926 1.00 0.00 N ATOM 183 CA VAL A 13 -5.755 -2.133 -0.429 1.00 0.00 C ATOM 184 C VAL A 13 -5.092 -2.442 -1.737 1.00 0.00 C ATOM 185 O VAL A 13 -5.746 -2.407 -2.787 1.00 0.00 O ATOM 186 CB VAL A 13 -5.956 -3.405 0.386 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.245 -2.999 1.843 1.00 0.00 C ATOM 188 CG2 VAL A 13 -7.061 -4.300 -0.212 1.00 0.00 C ATOM 0 H VAL A 13 -7.436 -2.058 -1.612 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.218 -1.512 0.287 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.051 -4.012 0.358 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.393 -3.894 2.448 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.402 -2.431 2.236 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.145 -2.385 1.878 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.173 -5.196 0.398 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.003 -3.752 -0.229 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.788 -4.585 -1.228 1.00 0.00 H new ATOM 198 N TYR A 14 -3.776 -2.755 -1.697 1.00 0.00 N ATOM 199 CA TYR A 14 -3.087 -3.383 -2.798 1.00 0.00 C ATOM 200 C TYR A 14 -3.278 -4.854 -2.580 1.00 0.00 C ATOM 201 O TYR A 14 -4.193 -5.263 -1.876 1.00 0.00 O ATOM 202 CB TYR A 14 -1.579 -2.986 -2.927 1.00 0.00 C ATOM 203 CG TYR A 14 -1.260 -2.403 -4.287 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.760 -2.979 -5.474 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.452 -1.260 -4.390 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.523 -2.376 -6.716 1.00 0.00 C ATOM 207 CE2 TYR A 14 -0.227 -0.646 -5.628 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.780 -1.192 -6.793 1.00 0.00 C ATOM 209 OH TYR A 14 -0.613 -0.562 -8.047 1.00 0.00 O ATOM 0 H TYR A 14 -3.180 -2.570 -0.890 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.500 -3.047 -3.749 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.328 -2.260 -2.154 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.957 -3.864 -2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.331 -3.894 -5.425 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.003 -0.848 -3.501 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.915 -2.826 -7.617 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.374 0.250 -5.685 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.526 0.406 -7.918 1.00 0.00 H new ATOM 219 N HIS A 15 -2.430 -5.709 -3.161 1.00 0.00 N ATOM 220 CA HIS A 15 -2.390 -7.078 -2.770 1.00 0.00 C ATOM 221 C HIS A 15 -0.925 -7.259 -2.893 1.00 0.00 C ATOM 222 O HIS A 15 -0.221 -6.291 -3.196 1.00 0.00 O ATOM 223 CB HIS A 15 -3.195 -8.058 -3.650 1.00 0.00 C ATOM 224 CG HIS A 15 -4.677 -7.843 -3.464 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.447 -7.038 -4.266 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.466 -8.252 -2.443 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.664 -6.972 -3.741 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.702 -7.698 -2.634 1.00 0.00 N ATOM 0 H HIS A 15 -1.773 -5.456 -3.899 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.848 -7.291 -1.804 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.930 -7.916 -4.698 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.936 -9.085 -3.392 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.173 -8.897 -1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.493 -6.414 -4.152 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.513 -7.823 -2.028 1.00 0.00 H new ATOM 237 N CYS A 16 -0.419 -8.465 -2.638 1.00 0.00 N ATOM 238 CA CYS A 16 0.973 -8.706 -2.554 1.00 0.00 C ATOM 239 C CYS A 16 0.919 -10.142 -2.899 1.00 0.00 C ATOM 240 O CYS A 16 -0.172 -10.720 -2.897 1.00 0.00 O ATOM 241 CB CYS A 16 1.523 -8.507 -1.123 1.00 0.00 C ATOM 242 SG CYS A 16 3.329 -8.631 -0.977 1.00 0.00 S ATOM 0 H CYS A 16 -0.993 -9.295 -2.486 1.00 0.00 H new ATOM 0 HA CYS A 16 1.610 -8.062 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.210 -7.528 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.068 -9.249 -0.467 1.00 0.00 H new ATOM 247 N PHE A 17 2.068 -10.743 -3.218 1.00 0.00 N ATOM 248 CA PHE A 17 2.145 -12.121 -3.552 1.00 0.00 C ATOM 249 C PHE A 17 3.112 -12.582 -2.512 1.00 0.00 C ATOM 250 O PHE A 17 4.163 -11.945 -2.437 1.00 0.00 O ATOM 251 CB PHE A 17 2.719 -12.324 -4.967 1.00 0.00 C ATOM 252 CG PHE A 17 1.723 -11.775 -5.963 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.524 -12.469 -6.216 1.00 0.00 C ATOM 254 CD2 PHE A 17 1.926 -10.532 -6.591 1.00 0.00 C ATOM 255 CE1 PHE A 17 -0.428 -11.955 -7.106 1.00 0.00 C ATOM 256 CE2 PHE A 17 0.970 -10.011 -7.474 1.00 0.00 C ATOM 257 CZ PHE A 17 -0.204 -10.726 -7.737 1.00 0.00 C ATOM 0 H PHE A 17 2.966 -10.260 -3.245 1.00 0.00 H new ATOM 0 HA PHE A 17 1.189 -12.645 -3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.677 -11.813 -5.066 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.901 -13.382 -5.155 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.336 -13.409 -5.718 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.828 -9.973 -6.390 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.335 -12.507 -7.305 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.140 -9.057 -7.952 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.936 -10.330 -8.426 1.00 0.00 H new ATOM 267 N PRO A 18 2.834 -13.588 -1.677 1.00 0.00 N ATOM 268 CA PRO A 18 3.701 -13.975 -0.576 1.00 0.00 C ATOM 269 C PRO A 18 5.083 -14.351 -1.032 1.00 0.00 C ATOM 270 O PRO A 18 5.240 -15.355 -1.718 1.00 0.00 O ATOM 271 CB PRO A 18 2.988 -15.177 0.043 1.00 0.00 C ATOM 272 CG PRO A 18 1.507 -14.817 -0.101 1.00 0.00 C ATOM 273 CD PRO A 18 1.463 -14.052 -1.430 1.00 0.00 C ATOM 0 HA PRO A 18 3.854 -13.153 0.124 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.230 -16.102 -0.480 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.269 -15.318 1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.877 -15.706 -0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.159 -14.203 0.729 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.117 -14.696 -2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.771 -13.212 -1.373 1.00 0.00 H new ATOM 281 N GLY A 19 6.088 -13.535 -0.687 1.00 0.00 N ATOM 282 CA GLY A 19 7.397 -13.620 -1.275 1.00 0.00 C ATOM 283 C GLY A 19 7.777 -12.189 -1.439 1.00 0.00 C ATOM 284 O GLY A 19 8.922 -11.805 -1.220 1.00 0.00 O ATOM 0 H GLY A 19 5.997 -12.799 0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.096 -14.153 -0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.379 -14.146 -2.230 1.00 0.00 H new ATOM 288 N SER A 20 6.759 -11.365 -1.785 1.00 0.00 N ATOM 289 CA SER A 20 6.767 -9.921 -1.871 1.00 0.00 C ATOM 290 C SER A 20 7.269 -9.465 -3.205 1.00 0.00 C ATOM 291 O SER A 20 7.517 -8.277 -3.418 1.00 0.00 O ATOM 292 CB SER A 20 7.485 -9.171 -0.731 1.00 0.00 C ATOM 293 OG SER A 20 7.069 -9.693 0.530 1.00 0.00 O ATOM 0 H SER A 20 5.844 -11.745 -2.027 1.00 0.00 H new ATOM 0 HA SER A 20 5.719 -9.648 -1.749 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.565 -9.274 -0.839 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.260 -8.106 -0.786 1.00 0.00 H new ATOM 0 HG SER A 20 6.104 -9.861 0.512 1.00 0.00 H new ATOM 299 N SER A 21 7.378 -10.422 -4.145 1.00 0.00 N ATOM 300 CA SER A 21 8.000 -10.363 -5.438 1.00 0.00 C ATOM 301 C SER A 21 7.589 -9.166 -6.247 1.00 0.00 C ATOM 302 O SER A 21 8.416 -8.371 -6.686 1.00 0.00 O ATOM 303 CB SER A 21 7.652 -11.672 -6.196 1.00 0.00 C ATOM 304 OG SER A 21 7.254 -12.686 -5.266 1.00 0.00 O ATOM 0 H SER A 21 6.982 -11.347 -3.977 1.00 0.00 H new ATOM 0 HA SER A 21 9.075 -10.262 -5.292 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.849 -11.486 -6.910 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.515 -12.011 -6.769 1.00 0.00 H new ATOM 0 HG SER A 21 7.035 -13.508 -5.752 1.00 0.00 H new ATOM 310 N GLY A 22 6.263 -8.998 -6.440 1.00 0.00 N ATOM 311 CA GLY A 22 5.736 -7.985 -7.320 1.00 0.00 C ATOM 312 C GLY A 22 5.598 -6.688 -6.594 1.00 0.00 C ATOM 313 O GLY A 22 5.648 -5.618 -7.203 1.00 0.00 O ATOM 0 H GLY A 22 5.549 -9.567 -5.984 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.396 -7.860 -8.178 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.766 -8.298 -7.706 1.00 0.00 H new ATOM 317 N CYS A 23 5.429 -6.748 -5.252 1.00 0.00 N ATOM 318 CA CYS A 23 5.125 -5.563 -4.485 1.00 0.00 C ATOM 319 C CYS A 23 6.382 -4.763 -4.242 1.00 0.00 C ATOM 320 O CYS A 23 6.300 -3.574 -3.948 1.00 0.00 O ATOM 321 CB CYS A 23 4.370 -5.810 -3.153 1.00 0.00 C ATOM 322 SG CYS A 23 3.712 -4.248 -2.472 1.00 0.00 S ATOM 0 H CYS A 23 5.501 -7.604 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 23 4.425 -4.997 -5.100 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.552 -6.511 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.043 -6.271 -2.430 1.00 0.00 H new ATOM 327 N ASP A 24 7.587 -5.357 -4.414 1.00 0.00 N ATOM 328 CA ASP A 24 8.824 -4.602 -4.317 1.00 0.00 C ATOM 329 C ASP A 24 8.852 -3.544 -5.398 1.00 0.00 C ATOM 330 O ASP A 24 9.151 -2.381 -5.131 1.00 0.00 O ATOM 331 CB ASP A 24 10.086 -5.494 -4.397 1.00 0.00 C ATOM 332 CG ASP A 24 11.344 -4.691 -4.039 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.420 -4.203 -2.879 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.234 -4.548 -4.919 1.00 0.00 O ATOM 0 H ASP A 24 7.711 -6.349 -4.618 1.00 0.00 H new ATOM 0 HA ASP A 24 8.845 -4.133 -3.333 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.983 -6.340 -3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.184 -5.904 -5.402 1.00 0.00 H new ATOM 339 N THR A 25 8.440 -3.916 -6.629 1.00 0.00 N ATOM 340 CA THR A 25 8.201 -3.000 -7.716 1.00 0.00 C ATOM 341 C THR A 25 7.198 -1.941 -7.325 1.00 0.00 C ATOM 342 O THR A 25 7.475 -0.749 -7.442 1.00 0.00 O ATOM 343 CB THR A 25 7.669 -3.713 -8.955 1.00 0.00 C ATOM 344 OG1 THR A 25 7.675 -5.130 -8.771 1.00 0.00 O ATOM 345 CG2 THR A 25 8.548 -3.323 -10.159 1.00 0.00 C ATOM 0 H THR A 25 8.266 -4.889 -6.879 1.00 0.00 H new ATOM 0 HA THR A 25 9.164 -2.543 -7.944 1.00 0.00 H new ATOM 0 HB THR A 25 6.637 -3.410 -9.133 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.914 -5.390 -8.211 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.181 -3.824 -11.055 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.507 -2.244 -10.305 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.578 -3.625 -9.970 1.00 0.00 H new ATOM 353 N LEU A 26 6.003 -2.375 -6.845 1.00 0.00 N ATOM 354 CA LEU A 26 4.885 -1.496 -6.571 1.00 0.00 C ATOM 355 C LEU A 26 5.235 -0.495 -5.516 1.00 0.00 C ATOM 356 O LEU A 26 4.974 0.697 -5.655 1.00 0.00 O ATOM 357 CB LEU A 26 3.618 -2.232 -6.078 1.00 0.00 C ATOM 358 CG LEU A 26 3.021 -3.239 -7.085 1.00 0.00 C ATOM 359 CD1 LEU A 26 1.885 -4.033 -6.415 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.543 -2.564 -8.383 1.00 0.00 C ATOM 0 H LEU A 26 5.809 -3.356 -6.643 1.00 0.00 H new ATOM 0 HA LEU A 26 4.671 -1.021 -7.529 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.858 -2.761 -5.156 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.857 -1.491 -5.832 1.00 0.00 H new ATOM 0 HG LEU A 26 3.814 -3.928 -7.377 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.467 -4.742 -7.129 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.278 -4.574 -5.554 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.105 -3.346 -6.087 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.133 -3.318 -9.055 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.773 -1.829 -8.149 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.384 -2.067 -8.866 1.00 0.00 H new ATOM 372 N CYS A 27 5.873 -0.964 -4.429 1.00 0.00 N ATOM 373 CA CYS A 27 6.292 -0.136 -3.330 1.00 0.00 C ATOM 374 C CYS A 27 7.257 0.905 -3.828 1.00 0.00 C ATOM 375 O CYS A 27 7.075 2.086 -3.549 1.00 0.00 O ATOM 376 CB CYS A 27 6.928 -0.965 -2.185 1.00 0.00 C ATOM 377 SG CYS A 27 6.985 -0.083 -0.605 1.00 0.00 S ATOM 0 H CYS A 27 6.107 -1.949 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 27 5.409 0.350 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.362 -1.888 -2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.941 -1.249 -2.471 1.00 0.00 H new ATOM 382 N LYS A 28 8.258 0.509 -4.646 1.00 0.00 N ATOM 383 CA LYS A 28 9.265 1.428 -5.128 1.00 0.00 C ATOM 384 C LYS A 28 8.682 2.446 -6.066 1.00 0.00 C ATOM 385 O LYS A 28 9.004 3.626 -5.964 1.00 0.00 O ATOM 386 CB LYS A 28 10.447 0.722 -5.829 1.00 0.00 C ATOM 387 CG LYS A 28 11.504 0.239 -4.827 1.00 0.00 C ATOM 388 CD LYS A 28 12.648 -0.537 -5.488 1.00 0.00 C ATOM 389 CE LYS A 28 13.856 -0.696 -4.562 1.00 0.00 C ATOM 390 NZ LYS A 28 14.887 -1.546 -5.196 1.00 0.00 N ATOM 0 H LYS A 28 8.374 -0.449 -4.977 1.00 0.00 H new ATOM 0 HA LYS A 28 9.647 1.925 -4.236 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.074 -0.128 -6.401 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.908 1.407 -6.540 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.914 1.099 -4.298 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.026 -0.396 -4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.290 -1.522 -5.787 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.956 -0.021 -6.397 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.276 0.283 -4.331 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.541 -1.139 -3.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.699 -1.643 -4.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.488 -2.486 -5.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.199 -1.107 -6.086 1.00 0.00 H new ATOM 404 N GLU A 29 7.797 2.032 -6.998 1.00 0.00 N ATOM 405 CA GLU A 29 7.253 2.946 -7.982 1.00 0.00 C ATOM 406 C GLU A 29 6.211 3.867 -7.398 1.00 0.00 C ATOM 407 O GLU A 29 5.965 4.934 -7.960 1.00 0.00 O ATOM 408 CB GLU A 29 6.699 2.246 -9.248 1.00 0.00 C ATOM 409 CG GLU A 29 5.440 1.395 -9.031 1.00 0.00 C ATOM 410 CD GLU A 29 5.221 0.500 -10.250 1.00 0.00 C ATOM 411 OE1 GLU A 29 5.057 1.050 -11.371 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.221 -0.749 -10.077 1.00 0.00 O ATOM 0 H GLU A 29 7.456 1.074 -7.076 1.00 0.00 H new ATOM 0 HA GLU A 29 8.107 3.545 -8.298 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.478 3.007 -9.996 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.481 1.609 -9.662 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.548 0.787 -8.133 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.574 2.039 -8.877 1.00 0.00 H new ATOM 419 N LYS A 30 5.587 3.508 -6.249 1.00 0.00 N ATOM 420 CA LYS A 30 4.690 4.415 -5.555 1.00 0.00 C ATOM 421 C LYS A 30 5.473 5.276 -4.595 1.00 0.00 C ATOM 422 O LYS A 30 4.978 6.305 -4.135 1.00 0.00 O ATOM 423 CB LYS A 30 3.562 3.717 -4.753 1.00 0.00 C ATOM 424 CG LYS A 30 2.564 2.882 -5.584 1.00 0.00 C ATOM 425 CD LYS A 30 1.921 3.598 -6.782 1.00 0.00 C ATOM 426 CE LYS A 30 0.936 2.674 -7.516 1.00 0.00 C ATOM 427 NZ LYS A 30 0.405 3.296 -8.749 1.00 0.00 N ATOM 0 H LYS A 30 5.699 2.599 -5.800 1.00 0.00 H new ATOM 0 HA LYS A 30 4.214 5.001 -6.341 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.021 3.065 -4.009 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.004 4.479 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.080 1.995 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.769 2.538 -4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.399 4.491 -6.438 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.698 3.928 -7.472 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.436 1.739 -7.768 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.109 2.424 -6.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.458 2.797 -9.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.182 4.295 -8.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.118 3.234 -9.504 1.00 0.00 H new ATOM 441 N GLY A 31 6.722 4.881 -4.283 1.00 0.00 N ATOM 442 CA GLY A 31 7.658 5.749 -3.613 1.00 0.00 C ATOM 443 C GLY A 31 7.776 5.384 -2.171 1.00 0.00 C ATOM 444 O GLY A 31 7.988 6.249 -1.324 1.00 0.00 O ATOM 0 H GLY A 31 7.091 3.954 -4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.634 5.678 -4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.332 6.785 -3.706 1.00 0.00 H new ATOM 448 N GLY A 32 7.669 4.077 -1.863 1.00 0.00 N ATOM 449 CA GLY A 32 8.065 3.523 -0.598 1.00 0.00 C ATOM 450 C GLY A 32 9.440 2.986 -0.810 1.00 0.00 C ATOM 451 O GLY A 32 9.842 2.708 -1.939 1.00 0.00 O ATOM 0 H GLY A 32 7.296 3.383 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.057 4.283 0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.380 2.735 -0.283 1.00 0.00 H new ATOM 455 N THR A 33 10.216 2.843 0.279 1.00 0.00 N ATOM 456 CA THR A 33 11.629 2.566 0.149 1.00 0.00 C ATOM 457 C THR A 33 11.798 1.086 -0.003 1.00 0.00 C ATOM 458 O THR A 33 12.597 0.577 -0.791 1.00 0.00 O ATOM 459 CB THR A 33 12.400 3.046 1.364 1.00 0.00 C ATOM 460 OG1 THR A 33 12.080 4.413 1.589 1.00 0.00 O ATOM 461 CG2 THR A 33 13.926 2.911 1.148 1.00 0.00 C ATOM 0 H THR A 33 9.880 2.916 1.239 1.00 0.00 H new ATOM 0 HA THR A 33 12.021 3.095 -0.720 1.00 0.00 H new ATOM 0 HB THR A 33 12.122 2.434 2.222 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.569 4.739 2.373 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.452 3.263 2.036 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.177 1.866 0.968 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.226 3.509 0.288 1.00 0.00 H new ATOM 469 N SER A 34 11.041 0.332 0.799 1.00 0.00 N ATOM 470 CA SER A 34 11.092 -1.084 0.802 1.00 0.00 C ATOM 471 C SER A 34 9.759 -1.314 1.416 1.00 0.00 C ATOM 472 O SER A 34 9.147 -0.363 1.924 1.00 0.00 O ATOM 473 CB SER A 34 12.238 -1.671 1.656 1.00 0.00 C ATOM 474 OG SER A 34 13.463 -1.029 1.308 1.00 0.00 O ATOM 0 H SER A 34 10.373 0.720 1.465 1.00 0.00 H new ATOM 0 HA SER A 34 11.284 -1.550 -0.165 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.027 -1.527 2.716 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.317 -2.745 1.490 1.00 0.00 H new ATOM 0 HG SER A 34 14.191 -1.399 1.850 1.00 0.00 H new ATOM 480 N GLY A 35 9.280 -2.561 1.353 1.00 0.00 N ATOM 481 CA GLY A 35 7.943 -2.903 1.693 1.00 0.00 C ATOM 482 C GLY A 35 8.049 -4.370 1.552 1.00 0.00 C ATOM 483 O GLY A 35 9.110 -4.862 1.162 1.00 0.00 O ATOM 0 H GLY A 35 9.842 -3.358 1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.671 -2.594 2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.209 -2.465 1.016 1.00 0.00 H new ATOM 487 N HIS A 36 6.972 -5.091 1.887 1.00 0.00 N ATOM 488 CA HIS A 36 6.940 -6.518 1.936 1.00 0.00 C ATOM 489 C HIS A 36 5.465 -6.704 2.030 1.00 0.00 C ATOM 490 O HIS A 36 4.747 -5.701 2.031 1.00 0.00 O ATOM 491 CB HIS A 36 7.670 -7.168 3.145 1.00 0.00 C ATOM 492 CG HIS A 36 7.224 -6.713 4.516 1.00 0.00 C ATOM 493 ND1 HIS A 36 7.473 -5.462 5.016 1.00 0.00 N ATOM 494 CD2 HIS A 36 6.539 -7.391 5.466 1.00 0.00 C ATOM 495 CE1 HIS A 36 6.950 -5.388 6.232 1.00 0.00 C ATOM 496 NE2 HIS A 36 6.377 -6.545 6.528 1.00 0.00 N ATOM 0 H HIS A 36 6.081 -4.662 2.136 1.00 0.00 H new ATOM 0 HA HIS A 36 7.456 -6.991 1.100 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.540 -8.248 3.083 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.737 -6.969 3.048 1.00 0.00 H new ATOM 0 HD2 HIS A 36 6.186 -8.410 5.398 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.985 -4.523 6.878 1.00 0.00 H new ATOM 0 HE2 HIS A 36 5.897 -6.767 7.400 1.00 0.00 H new ATOM 505 N CYS A 37 4.956 -7.954 2.115 1.00 0.00 N ATOM 506 CA CYS A 37 3.526 -8.179 2.183 1.00 0.00 C ATOM 507 C CYS A 37 2.984 -7.814 3.536 1.00 0.00 C ATOM 508 O CYS A 37 3.728 -7.527 4.471 1.00 0.00 O ATOM 509 CB CYS A 37 3.101 -9.640 1.893 1.00 0.00 C ATOM 510 SG CYS A 37 3.609 -10.226 0.249 1.00 0.00 S ATOM 0 H CYS A 37 5.521 -8.803 2.137 1.00 0.00 H new ATOM 0 HA CYS A 37 3.114 -7.540 1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.531 -10.293 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.017 -9.720 1.980 1.00 0.00 H new ATOM 515 N GLY A 38 1.644 -7.806 3.670 1.00 0.00 N ATOM 516 CA GLY A 38 0.998 -7.509 4.902 1.00 0.00 C ATOM 517 C GLY A 38 -0.401 -7.843 4.531 1.00 0.00 C ATOM 518 O GLY A 38 -0.670 -8.080 3.351 1.00 0.00 O ATOM 0 H GLY A 38 1.001 -8.010 2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.369 -8.117 5.727 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.116 -6.466 5.196 1.00 0.00 H new ATOM 522 N PHE A 39 -1.322 -7.881 5.510 1.00 0.00 N ATOM 523 CA PHE A 39 -2.712 -8.142 5.304 1.00 0.00 C ATOM 524 C PHE A 39 -3.239 -7.113 6.248 1.00 0.00 C ATOM 525 O PHE A 39 -2.665 -6.953 7.334 1.00 0.00 O ATOM 526 CB PHE A 39 -3.087 -9.589 5.736 1.00 0.00 C ATOM 527 CG PHE A 39 -4.487 -10.024 5.374 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.608 -9.493 6.034 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.687 -11.036 4.416 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.898 -9.954 5.742 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.975 -11.499 4.117 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.081 -10.955 4.780 1.00 0.00 C ATOM 0 H PHE A 39 -1.086 -7.722 6.490 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.080 -8.086 4.279 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.379 -10.282 5.281 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.965 -9.672 6.816 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.473 -8.720 6.776 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.836 -11.461 3.905 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.751 -9.538 6.258 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.114 -12.273 3.377 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.076 -11.307 4.550 1.00 0.00 H new ATOM 542 N LYS A 40 -4.283 -6.362 5.831 1.00 0.00 N ATOM 543 CA LYS A 40 -4.859 -5.300 6.612 1.00 0.00 C ATOM 544 C LYS A 40 -6.262 -5.774 6.810 1.00 0.00 C ATOM 545 O LYS A 40 -7.095 -5.712 5.902 1.00 0.00 O ATOM 546 CB LYS A 40 -4.828 -3.920 5.901 1.00 0.00 C ATOM 547 CG LYS A 40 -5.207 -2.708 6.777 1.00 0.00 C ATOM 548 CD LYS A 40 -6.716 -2.481 6.969 1.00 0.00 C ATOM 549 CE LYS A 40 -7.060 -1.115 7.581 1.00 0.00 C ATOM 550 NZ LYS A 40 -6.577 -1.000 8.977 1.00 0.00 N ATOM 0 H LYS A 40 -4.738 -6.496 4.928 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.307 -5.123 7.535 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.826 -3.759 5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.507 -3.956 5.049 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.747 -2.832 7.758 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.775 -1.811 6.333 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.214 -2.573 6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.114 -3.267 7.610 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.616 -0.324 6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.140 -0.967 7.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.828 -0.064 9.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.020 -1.739 9.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.544 -1.116 8.997 1.00 0.00 H new ATOM 564 N VAL A 41 -6.549 -6.304 8.017 1.00 0.00 N ATOM 565 CA VAL A 41 -7.802 -6.947 8.311 1.00 0.00 C ATOM 566 C VAL A 41 -8.844 -5.871 8.437 1.00 0.00 C ATOM 567 O VAL A 41 -8.695 -4.939 9.218 1.00 0.00 O ATOM 568 CB VAL A 41 -7.778 -7.797 9.576 1.00 0.00 C ATOM 569 CG1 VAL A 41 -8.950 -8.802 9.526 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.418 -8.523 9.705 1.00 0.00 C ATOM 0 H VAL A 41 -5.901 -6.287 8.804 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.023 -7.640 7.499 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.896 -7.163 10.455 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.942 -9.415 10.427 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.893 -8.259 9.465 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.843 -9.442 8.650 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.413 -9.127 10.612 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.266 -9.167 8.839 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.616 -7.787 9.755 1.00 0.00 H new ATOM 580 N GLY A 42 -9.898 -5.964 7.613 1.00 0.00 N ATOM 581 CA GLY A 42 -10.880 -4.929 7.493 1.00 0.00 C ATOM 582 C GLY A 42 -11.158 -4.896 6.036 1.00 0.00 C ATOM 583 O GLY A 42 -12.309 -4.819 5.620 1.00 0.00 O ATOM 0 H GLY A 42 -10.075 -6.773 7.017 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.777 -5.156 8.069 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.503 -3.972 7.853 1.00 0.00 H new ATOM 587 N HIS A 43 -10.086 -4.972 5.216 1.00 0.00 N ATOM 588 CA HIS A 43 -10.213 -4.983 3.782 1.00 0.00 C ATOM 589 C HIS A 43 -9.766 -6.334 3.306 1.00 0.00 C ATOM 590 O HIS A 43 -10.558 -7.078 2.735 1.00 0.00 O ATOM 591 CB HIS A 43 -9.357 -3.910 3.073 1.00 0.00 C ATOM 592 CG HIS A 43 -9.896 -2.504 3.180 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.731 -1.579 2.178 1.00 0.00 N ATOM 594 CD2 HIS A 43 -10.507 -1.873 4.208 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.236 -0.422 2.590 1.00 0.00 C ATOM 596 NE2 HIS A 43 -10.712 -0.574 3.818 1.00 0.00 N ATOM 0 H HIS A 43 -9.123 -5.026 5.549 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.253 -4.764 3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.351 -3.932 3.491 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.270 -4.172 2.019 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -10.782 -2.309 5.157 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.256 0.494 2.018 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -11.156 0.153 4.379 1.00 0.00 H new ATOM 605 N GLY A 44 -8.481 -6.711 3.494 1.00 0.00 N ATOM 606 CA GLY A 44 -8.019 -7.912 2.852 1.00 0.00 C ATOM 607 C GLY A 44 -6.530 -7.908 2.879 1.00 0.00 C ATOM 608 O GLY A 44 -5.911 -7.145 3.626 1.00 0.00 O ATOM 0 H GLY A 44 -7.793 -6.214 4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.407 -8.792 3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.381 -7.958 1.825 1.00 0.00 H new ATOM 612 N LEU A 45 -5.941 -8.763 2.010 1.00 0.00 N ATOM 613 CA LEU A 45 -4.531 -8.893 1.713 1.00 0.00 C ATOM 614 C LEU A 45 -4.122 -7.582 1.108 1.00 0.00 C ATOM 615 O LEU A 45 -4.867 -7.055 0.289 1.00 0.00 O ATOM 616 CB LEU A 45 -4.342 -10.072 0.717 1.00 0.00 C ATOM 617 CG LEU A 45 -2.976 -10.254 0.008 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.805 -10.490 0.981 1.00 0.00 C ATOM 619 CD2 LEU A 45 -3.064 -11.403 -1.020 1.00 0.00 C ATOM 0 H LEU A 45 -6.499 -9.422 1.467 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.923 -9.108 2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.556 -10.994 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.102 -9.972 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.761 -9.315 -0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.881 -10.609 0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.712 -9.637 1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.992 -11.392 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.100 -11.524 -1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.329 -12.329 -0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.825 -11.168 -1.764 1.00 0.00 H new ATOM 631 N ALA A 46 -2.985 -7.000 1.543 1.00 0.00 N ATOM 632 CA ALA A 46 -2.671 -5.635 1.216 1.00 0.00 C ATOM 633 C ALA A 46 -1.232 -5.692 0.860 1.00 0.00 C ATOM 634 O ALA A 46 -0.723 -6.771 0.553 1.00 0.00 O ATOM 635 CB ALA A 46 -2.869 -4.674 2.409 1.00 0.00 C ATOM 0 H ALA A 46 -2.286 -7.470 2.118 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.319 -5.255 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.617 -3.658 2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.909 -4.708 2.735 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.221 -4.977 3.232 1.00 0.00 H new ATOM 641 N CYS A 47 -0.508 -4.552 0.931 1.00 0.00 N ATOM 642 CA CYS A 47 0.927 -4.691 0.946 1.00 0.00 C ATOM 643 C CYS A 47 1.317 -3.684 1.973 1.00 0.00 C ATOM 644 O CYS A 47 0.453 -2.912 2.385 1.00 0.00 O ATOM 645 CB CYS A 47 1.539 -4.461 -0.454 1.00 0.00 C ATOM 646 SG CYS A 47 3.336 -4.649 -0.539 1.00 0.00 S ATOM 0 H CYS A 47 -0.877 -3.602 0.975 1.00 0.00 H new ATOM 0 HA CYS A 47 1.292 -5.688 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.082 -5.160 -1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.277 -3.457 -0.789 1.00 0.00 H new ATOM 651 N TRP A 48 2.587 -3.678 2.437 1.00 0.00 N ATOM 652 CA TRP A 48 3.061 -2.788 3.465 1.00 0.00 C ATOM 653 C TRP A 48 4.176 -2.044 2.794 1.00 0.00 C ATOM 654 O TRP A 48 4.866 -2.619 1.952 1.00 0.00 O ATOM 655 CB TRP A 48 3.567 -3.564 4.717 1.00 0.00 C ATOM 656 CG TRP A 48 4.191 -2.714 5.811 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.500 -2.342 5.909 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.511 -2.081 6.911 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.681 -1.491 6.968 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.472 -1.312 7.599 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.182 -2.108 7.321 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.115 -0.548 8.706 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.827 -1.356 8.454 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.781 -0.587 9.134 1.00 0.00 C ATOM 0 H TRP A 48 3.306 -4.311 2.087 1.00 0.00 H new ATOM 0 HA TRP A 48 2.278 -2.131 3.844 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.729 -4.115 5.144 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.301 -4.302 4.392 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.285 -2.672 5.244 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.565 -1.062 7.242 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.446 -2.689 6.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.846 0.058 9.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.806 -1.371 8.805 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.484 -0.016 10.001 1.00 0.00 H new ATOM 675 N CYS A 49 4.373 -0.751 3.137 1.00 0.00 N ATOM 676 CA CYS A 49 5.460 0.017 2.584 1.00 0.00 C ATOM 677 C CYS A 49 5.969 0.857 3.705 1.00 0.00 C ATOM 678 O CYS A 49 5.199 1.292 4.565 1.00 0.00 O ATOM 679 CB CYS A 49 5.041 0.958 1.433 1.00 0.00 C ATOM 680 SG CYS A 49 5.019 0.103 -0.160 1.00 0.00 S ATOM 0 H CYS A 49 3.784 -0.238 3.793 1.00 0.00 H new ATOM 0 HA CYS A 49 6.195 -0.670 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.052 1.367 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.730 1.801 1.384 1.00 0.00 H new ATOM 685 N ASN A 50 7.299 1.099 3.701 1.00 0.00 N ATOM 686 CA ASN A 50 7.961 1.903 4.690 1.00 0.00 C ATOM 687 C ASN A 50 8.453 3.117 3.962 1.00 0.00 C ATOM 688 O ASN A 50 9.095 3.017 2.910 1.00 0.00 O ATOM 689 CB ASN A 50 9.173 1.202 5.369 1.00 0.00 C ATOM 690 CG ASN A 50 8.820 0.853 6.824 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.042 -0.073 7.089 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.387 1.636 7.788 1.00 0.00 N ATOM 0 H ASN A 50 7.929 0.726 2.991 1.00 0.00 H new ATOM 0 HA ASN A 50 7.257 2.121 5.493 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.436 0.297 4.821 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.045 1.855 5.343 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.175 1.468 8.771 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.023 2.389 7.525 1.00 0.00 H new ATOM 699 N ALA A 51 8.146 4.287 4.564 1.00 0.00 N ATOM 700 CA ALA A 51 8.478 5.630 4.171 1.00 0.00 C ATOM 701 C ALA A 51 7.802 5.979 2.889 1.00 0.00 C ATOM 702 O ALA A 51 8.417 5.960 1.829 1.00 0.00 O ATOM 703 CB ALA A 51 9.976 5.982 4.151 1.00 0.00 C ATOM 0 H ALA A 51 7.602 4.288 5.427 1.00 0.00 H new ATOM 0 HA ALA A 51 8.092 6.260 4.973 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.102 7.019 3.840 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.394 5.849 5.149 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.494 5.327 3.450 1.00 0.00 H new ATOM 709 N LEU A 52 6.500 6.307 2.993 1.00 0.00 N ATOM 710 CA LEU A 52 5.680 6.716 1.885 1.00 0.00 C ATOM 711 C LEU A 52 5.562 8.191 2.106 1.00 0.00 C ATOM 712 O LEU A 52 5.164 8.554 3.212 1.00 0.00 O ATOM 713 CB LEU A 52 4.257 6.088 1.969 1.00 0.00 C ATOM 714 CG LEU A 52 3.752 5.244 0.769 1.00 0.00 C ATOM 715 CD1 LEU A 52 4.803 4.755 -0.235 1.00 0.00 C ATOM 716 CD2 LEU A 52 2.932 4.056 1.285 1.00 0.00 C ATOM 0 H LEU A 52 5.997 6.288 3.880 1.00 0.00 H new ATOM 0 HA LEU A 52 6.098 6.421 0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.225 5.456 2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.545 6.898 2.128 1.00 0.00 H new ATOM 0 HG LEU A 52 3.147 5.943 0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.315 4.179 -1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.312 5.612 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.531 4.126 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.578 3.464 0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.556 3.435 1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.078 4.423 1.854 1.00 0.00 H new ATOM 728 N PRO A 53 5.874 9.093 1.192 1.00 0.00 N ATOM 729 CA PRO A 53 5.632 10.507 1.393 1.00 0.00 C ATOM 730 C PRO A 53 4.151 10.798 1.311 1.00 0.00 C ATOM 731 O PRO A 53 3.353 9.934 0.952 1.00 0.00 O ATOM 732 CB PRO A 53 6.428 11.187 0.273 1.00 0.00 C ATOM 733 CG PRO A 53 6.534 10.141 -0.849 1.00 0.00 C ATOM 734 CD PRO A 53 6.424 8.796 -0.131 1.00 0.00 C ATOM 0 HA PRO A 53 5.944 10.868 2.373 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.923 12.088 -0.076 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.415 11.490 0.622 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.738 10.265 -1.583 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.479 10.229 -1.385 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.776 8.112 -0.679 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.399 8.315 -0.050 1.00 0.00 H new ATOM 742 N ASP A 54 3.758 12.026 1.665 1.00 0.00 N ATOM 743 CA ASP A 54 2.379 12.353 1.926 1.00 0.00 C ATOM 744 C ASP A 54 1.631 12.713 0.668 1.00 0.00 C ATOM 745 O ASP A 54 0.562 13.315 0.725 1.00 0.00 O ATOM 746 CB ASP A 54 2.299 13.561 2.878 1.00 0.00 C ATOM 747 CG ASP A 54 3.057 13.263 4.174 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.569 12.423 4.973 1.00 0.00 O ATOM 749 OD2 ASP A 54 4.149 13.861 4.372 1.00 0.00 O ATOM 0 H ASP A 54 4.399 12.812 1.775 1.00 0.00 H new ATOM 0 HA ASP A 54 1.924 11.467 2.369 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.721 14.442 2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.257 13.789 3.102 1.00 0.00 H new ATOM 754 N ASN A 55 2.170 12.338 -0.509 1.00 0.00 N ATOM 755 CA ASN A 55 1.498 12.509 -1.776 1.00 0.00 C ATOM 756 C ASN A 55 0.911 11.185 -2.174 1.00 0.00 C ATOM 757 O ASN A 55 0.344 11.072 -3.259 1.00 0.00 O ATOM 758 CB ASN A 55 2.414 13.016 -2.930 1.00 0.00 C ATOM 759 CG ASN A 55 3.599 12.077 -3.220 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.634 12.170 -2.550 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.423 11.161 -4.216 1.00 0.00 N ATOM 0 H ASN A 55 3.091 11.907 -0.589 1.00 0.00 H new ATOM 0 HA ASN A 55 0.741 13.280 -1.629 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.818 13.129 -3.836 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.796 14.004 -2.675 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.170 10.504 -4.442 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.545 11.133 -4.734 1.00 0.00 H new ATOM 768 N VAL A 56 1.076 10.147 -1.328 1.00 0.00 N ATOM 769 CA VAL A 56 0.658 8.810 -1.650 1.00 0.00 C ATOM 770 C VAL A 56 -0.500 8.567 -0.724 1.00 0.00 C ATOM 771 O VAL A 56 -0.415 8.865 0.466 1.00 0.00 O ATOM 772 CB VAL A 56 1.759 7.781 -1.413 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.417 6.479 -2.174 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.120 8.368 -1.861 1.00 0.00 C ATOM 0 H VAL A 56 1.505 10.236 -0.407 1.00 0.00 H new ATOM 0 HA VAL A 56 0.402 8.710 -2.705 1.00 0.00 H new ATOM 0 HB VAL A 56 1.831 7.541 -0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.203 5.742 -2.006 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.467 6.085 -1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.340 6.690 -3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.907 7.633 -1.692 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.078 8.617 -2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.335 9.268 -1.286 1.00 0.00 H new ATOM 784 N GLY A 57 -1.631 8.021 -1.222 1.00 0.00 N ATOM 785 CA GLY A 57 -2.768 7.736 -0.375 1.00 0.00 C ATOM 786 C GLY A 57 -2.714 6.276 -0.089 1.00 0.00 C ATOM 787 O GLY A 57 -2.205 5.497 -0.895 1.00 0.00 O ATOM 0 H GLY A 57 -1.763 7.777 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.722 8.316 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.701 8.001 -0.872 1.00 0.00 H new ATOM 791 N ILE A 58 -3.194 5.865 1.100 1.00 0.00 N ATOM 792 CA ILE A 58 -2.996 4.528 1.590 1.00 0.00 C ATOM 793 C ILE A 58 -4.361 4.079 1.992 1.00 0.00 C ATOM 794 O ILE A 58 -5.334 4.470 1.357 1.00 0.00 O ATOM 795 CB ILE A 58 -1.949 4.454 2.690 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.200 5.420 3.868 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.578 4.735 2.036 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.154 5.238 4.966 1.00 0.00 C ATOM 0 H ILE A 58 -3.726 6.464 1.731 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.577 3.859 0.838 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.991 3.460 3.136 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.178 6.449 3.509 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.195 5.247 4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.203 4.691 2.795 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.381 3.987 1.268 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.588 5.726 1.582 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.358 5.932 5.781 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.195 4.215 5.341 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.162 5.436 4.560 1.00 0.00 H new ATOM 810 N ILE A 59 -4.490 3.244 3.049 1.00 0.00 N ATOM 811 CA ILE A 59 -5.764 2.638 3.401 1.00 0.00 C ATOM 812 C ILE A 59 -6.727 3.642 4.020 1.00 0.00 C ATOM 813 O ILE A 59 -7.852 3.287 4.375 1.00 0.00 O ATOM 814 CB ILE A 59 -5.676 1.391 4.297 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.410 0.548 4.051 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.936 0.504 4.094 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.279 -0.026 2.644 1.00 0.00 C ATOM 0 H ILE A 59 -3.719 2.984 3.664 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.151 2.297 2.441 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.622 1.752 5.324 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.536 1.165 4.258 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.396 -0.275 4.765 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.867 -0.377 4.732 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.828 1.073 4.357 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.998 0.193 3.051 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.357 -0.603 2.571 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.130 -0.674 2.435 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.256 0.788 1.920 1.00 0.00 H new ATOM 829 N VAL A 60 -6.371 4.939 4.162 1.00 0.00 N ATOM 830 CA VAL A 60 -7.412 5.906 4.358 1.00 0.00 C ATOM 831 C VAL A 60 -6.978 7.127 3.620 1.00 0.00 C ATOM 832 O VAL A 60 -5.825 7.220 3.197 1.00 0.00 O ATOM 833 CB VAL A 60 -7.881 6.209 5.781 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.378 5.826 5.785 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.110 5.394 6.840 1.00 0.00 C ATOM 0 H VAL A 60 -5.418 5.302 4.143 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.330 5.463 3.971 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.707 7.253 6.040 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.799 6.012 6.773 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.909 6.426 5.046 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.484 4.769 5.539 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.481 5.646 7.834 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.256 4.329 6.657 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.048 5.630 6.778 1.00 0.00 H new ATOM 845 N GLU A 61 -7.962 8.024 3.417 1.00 0.00 N ATOM 846 CA GLU A 61 -7.999 9.096 2.466 1.00 0.00 C ATOM 847 C GLU A 61 -9.346 9.643 2.837 1.00 0.00 C ATOM 848 O GLU A 61 -9.507 10.735 3.368 1.00 0.00 O ATOM 849 CB GLU A 61 -8.023 8.566 1.005 1.00 0.00 C ATOM 850 CG GLU A 61 -8.321 9.603 -0.090 1.00 0.00 C ATOM 851 CD GLU A 61 -7.145 10.568 -0.226 1.00 0.00 C ATOM 852 OE1 GLU A 61 -6.065 10.113 -0.695 1.00 0.00 O ATOM 853 OE2 GLU A 61 -7.306 11.764 0.138 1.00 0.00 O ATOM 0 H GLU A 61 -8.815 7.994 3.975 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.155 9.785 2.494 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.057 8.110 0.790 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.770 7.775 0.940 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.502 9.100 -1.040 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -9.228 10.154 0.156 1.00 0.00 H new ATOM 860 N GLY A 62 -10.351 8.780 2.636 1.00 0.00 N ATOM 861 CA GLY A 62 -11.690 8.834 3.117 1.00 0.00 C ATOM 862 C GLY A 62 -11.893 7.360 2.999 1.00 0.00 C ATOM 863 O GLY A 62 -11.138 6.717 2.261 1.00 0.00 O ATOM 0 H GLY A 62 -10.203 7.946 2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -11.781 9.214 4.134 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -12.361 9.425 2.495 1.00 0.00 H new ATOM 867 N GLU A 63 -12.840 6.757 3.737 1.00 0.00 N ATOM 868 CA GLU A 63 -12.925 5.318 3.802 1.00 0.00 C ATOM 869 C GLU A 63 -13.801 4.852 2.678 1.00 0.00 C ATOM 870 O GLU A 63 -15.025 4.847 2.808 1.00 0.00 O ATOM 871 CB GLU A 63 -13.486 4.789 5.146 1.00 0.00 C ATOM 872 CG GLU A 63 -13.373 3.260 5.320 1.00 0.00 C ATOM 873 CD GLU A 63 -11.899 2.860 5.365 1.00 0.00 C ATOM 874 OE1 GLU A 63 -11.282 3.017 6.452 1.00 0.00 O ATOM 875 OE2 GLU A 63 -11.367 2.417 4.312 1.00 0.00 O ATOM 0 H GLU A 63 -13.543 7.252 4.286 1.00 0.00 H new ATOM 0 HA GLU A 63 -11.912 4.924 3.719 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -12.957 5.277 5.965 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -14.534 5.076 5.228 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -13.873 2.950 6.237 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -13.874 2.751 4.496 1.00 0.00 H new ATOM 882 N LYS A 64 -13.191 4.470 1.534 1.00 0.00 N ATOM 883 CA LYS A 64 -13.901 3.893 0.436 1.00 0.00 C ATOM 884 C LYS A 64 -12.738 3.358 -0.332 1.00 0.00 C ATOM 885 O LYS A 64 -11.605 3.565 0.094 1.00 0.00 O ATOM 886 CB LYS A 64 -14.718 4.947 -0.366 1.00 0.00 C ATOM 887 CG LYS A 64 -15.784 4.402 -1.335 1.00 0.00 C ATOM 888 CD LYS A 64 -16.689 5.509 -1.910 1.00 0.00 C ATOM 889 CE LYS A 64 -15.982 6.382 -2.956 1.00 0.00 C ATOM 890 NZ LYS A 64 -16.828 7.537 -3.339 1.00 0.00 N ATOM 0 H LYS A 64 -12.188 4.565 1.373 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.663 3.160 0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.211 5.609 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -14.019 5.557 -0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.291 3.880 -2.155 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -16.400 3.669 -0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.569 5.052 -2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -17.041 6.142 -1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.032 6.738 -2.557 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -15.753 5.785 -3.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.329 8.113 -4.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -17.724 7.193 -3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -17.025 8.117 -2.498 1.00 0.00 H new ATOM 904 N CYS A 65 -12.965 2.653 -1.453 1.00 0.00 N ATOM 905 CA CYS A 65 -11.926 2.080 -2.259 1.00 0.00 C ATOM 906 C CYS A 65 -12.336 2.627 -3.579 1.00 0.00 C ATOM 907 O CYS A 65 -13.532 2.657 -3.874 1.00 0.00 O ATOM 908 CB CYS A 65 -11.930 0.520 -2.222 1.00 0.00 C ATOM 909 SG CYS A 65 -11.080 -0.412 -3.554 1.00 0.00 S ATOM 0 H CYS A 65 -13.902 2.474 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.907 2.316 -1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.487 0.214 -1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.970 0.195 -2.208 1.00 0.00 H new ATOM 914 N HIS A 66 -11.361 3.139 -4.349 1.00 0.00 N ATOM 915 CA HIS A 66 -11.601 3.780 -5.601 1.00 0.00 C ATOM 916 C HIS A 66 -10.191 3.849 -6.075 1.00 0.00 C ATOM 917 O HIS A 66 -9.302 3.967 -5.237 1.00 0.00 O ATOM 918 CB HIS A 66 -12.225 5.198 -5.446 1.00 0.00 C ATOM 919 CG HIS A 66 -11.694 5.952 -4.245 1.00 0.00 C ATOM 920 ND1 HIS A 66 -10.503 6.614 -4.262 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.134 5.966 -2.964 1.00 0.00 C ATOM 922 CE1 HIS A 66 -10.213 7.007 -3.028 1.00 0.00 C ATOM 923 NE2 HIS A 66 -11.194 6.632 -2.219 1.00 0.00 N ATOM 0 H HIS A 66 -10.375 3.105 -4.091 1.00 0.00 H new ATOM 0 HA HIS A 66 -12.311 3.275 -6.256 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -12.026 5.777 -6.348 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -13.308 5.105 -5.360 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.928 6.780 -5.088 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -13.053 5.534 -2.597 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -9.324 7.544 -2.732 1.00 0.00 H new ATOM 932 N SER A 67 -9.943 3.739 -7.390 1.00 0.00 N ATOM 933 CA SER A 67 -8.638 3.765 -7.966 1.00 0.00 C ATOM 934 C SER A 67 -9.100 4.295 -9.322 1.00 0.00 C ATOM 935 O SER A 67 -10.301 4.131 -9.601 1.00 0.00 O ATOM 936 CB SER A 67 -7.987 2.379 -8.170 1.00 0.00 C ATOM 937 OG SER A 67 -7.680 1.778 -6.917 1.00 0.00 O ATOM 0 H SER A 67 -10.684 3.627 -8.081 1.00 0.00 H new ATOM 0 HA SER A 67 -7.888 4.301 -7.385 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.662 1.734 -8.733 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.078 2.482 -8.762 1.00 0.00 H new ATOM 0 HG SER A 67 -7.611 0.807 -7.028 1.00 0.00 H new HETATM 943 N NH2 A 68 -8.205 4.922 -10.131 1.00 0.00 N TER 946 NH2 A 68