USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 494 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 172:sc= 0.0621 (180deg=0.048) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.24 X(o=-0.24,f=-0.68) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.867 USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= -0.601 (180deg=-2.44!) USER MOD Single : A 19 ASN : amide:sc= -3.82! C(o=-3.8!,f=-11!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -142:sc= 0 (180deg=-1.7!) USER MOD Single : A 29 THR OG1 : rot -91:sc= -2.31! USER MOD Single : A 31 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00424) USER MOD Single : A 44 LYS NZ :NH3+ -147:sc= -2.11! (180deg=-3.71!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.00352 USER MOD Single : A 50 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0432) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -5.75! C(o=-5.7!,f=-9.1!) USER MOD Single : A 56 THR OG1 : rot 75:sc= 1.6 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.553 F(o=-1.4,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 13.276 6.359 0.826 1.00 0.00 N ATOM 2 CA LEU A 1 11.883 5.865 1.022 1.00 0.00 C ATOM 3 C LEU A 1 11.711 4.527 0.304 1.00 0.00 C ATOM 4 O LEU A 1 11.683 4.461 -0.908 1.00 0.00 O ATOM 5 CB LEU A 1 10.894 6.883 0.448 1.00 0.00 C ATOM 6 CG LEU A 1 9.548 6.746 1.164 1.00 0.00 C ATOM 7 CD1 LEU A 1 9.539 7.629 2.413 1.00 0.00 C ATOM 8 CD2 LEU A 1 8.423 7.185 0.222 1.00 0.00 C ATOM 0 H1 LEU A 1 13.393 7.270 1.315 1.00 0.00 H new ATOM 0 H2 LEU A 1 13.948 5.668 1.216 1.00 0.00 H new ATOM 0 H3 LEU A 1 13.460 6.485 -0.190 1.00 0.00 H new ATOM 0 HA LEU A 1 11.691 5.733 2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 1 11.283 7.894 0.572 1.00 0.00 H new ATOM 0 HB3 LEU A 1 10.767 6.719 -0.622 1.00 0.00 H new ATOM 0 HG LEU A 1 9.397 5.706 1.454 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.580 7.530 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 1 10.339 7.318 3.084 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.691 8.669 2.124 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.464 7.088 0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.576 8.224 -0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 1 8.427 6.556 -0.668 1.00 0.00 H new ATOM 22 N LYS A 2 11.595 3.459 1.043 1.00 0.00 N ATOM 23 CA LYS A 2 11.422 2.122 0.407 1.00 0.00 C ATOM 24 C LYS A 2 10.355 1.338 1.176 1.00 0.00 C ATOM 25 O LYS A 2 10.322 1.349 2.391 1.00 0.00 O ATOM 26 CB LYS A 2 12.753 1.365 0.445 1.00 0.00 C ATOM 27 CG LYS A 2 13.834 2.198 -0.249 1.00 0.00 C ATOM 28 CD LYS A 2 15.193 1.915 0.394 1.00 0.00 C ATOM 29 CE LYS A 2 16.262 1.829 -0.695 1.00 0.00 C ATOM 30 NZ LYS A 2 17.398 0.996 -0.211 1.00 0.00 N ATOM 0 H LYS A 2 11.613 3.454 2.063 1.00 0.00 H new ATOM 0 HA LYS A 2 11.109 2.241 -0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 2 13.040 1.164 1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.649 0.400 -0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.866 1.957 -1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.597 3.259 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.443 2.704 1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.155 0.982 0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.839 1.395 -1.601 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.614 2.828 -0.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 18.126 0.937 -0.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.807 1.428 0.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.056 0.040 0.015 1.00 0.00 H new ATOM 44 N CYS A 3 9.476 0.666 0.481 1.00 0.00 N ATOM 45 CA CYS A 3 8.404 -0.108 1.185 1.00 0.00 C ATOM 46 C CYS A 3 8.417 -1.554 0.691 1.00 0.00 C ATOM 47 O CYS A 3 9.193 -1.912 -0.161 1.00 0.00 O ATOM 48 CB CYS A 3 7.016 0.502 0.915 1.00 0.00 C ATOM 49 SG CYS A 3 7.145 1.983 -0.124 1.00 0.00 S ATOM 0 H CYS A 3 9.451 0.618 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 3 8.600 -0.071 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.380 -0.235 0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.537 0.758 1.860 1.00 0.00 H new ATOM 54 N ASN A 4 7.565 -2.391 1.221 1.00 0.00 N ATOM 55 CA ASN A 4 7.546 -3.814 0.771 1.00 0.00 C ATOM 56 C ASN A 4 6.383 -4.037 -0.200 1.00 0.00 C ATOM 57 O ASN A 4 5.320 -3.467 -0.049 1.00 0.00 O ATOM 58 CB ASN A 4 7.374 -4.729 1.986 1.00 0.00 C ATOM 59 CG ASN A 4 8.037 -6.078 1.703 1.00 0.00 C ATOM 60 OD1 ASN A 4 7.566 -6.837 0.879 1.00 0.00 O ATOM 61 ND2 ASN A 4 9.117 -6.412 2.356 1.00 0.00 N ATOM 0 H ASN A 4 6.884 -2.153 1.943 1.00 0.00 H new ATOM 0 HA ASN A 4 8.485 -4.043 0.267 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.821 -4.269 2.868 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.315 -4.870 2.202 1.00 0.00 H new ATOM 0 HD21 ASN A 4 9.565 -7.310 2.175 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.512 -5.775 3.048 1.00 0.00 H new ATOM 68 N LYS A 5 6.574 -4.862 -1.198 1.00 0.00 N ATOM 69 CA LYS A 5 5.475 -5.117 -2.173 1.00 0.00 C ATOM 70 C LYS A 5 4.865 -6.496 -1.913 1.00 0.00 C ATOM 71 O LYS A 5 5.273 -7.207 -1.016 1.00 0.00 O ATOM 72 CB LYS A 5 6.030 -5.068 -3.598 1.00 0.00 C ATOM 73 CG LYS A 5 5.680 -3.722 -4.238 1.00 0.00 C ATOM 74 CD LYS A 5 4.903 -3.958 -5.535 1.00 0.00 C ATOM 75 CE LYS A 5 5.713 -3.424 -6.718 1.00 0.00 C ATOM 76 NZ LYS A 5 5.156 -2.111 -7.152 1.00 0.00 N ATOM 0 H LYS A 5 7.441 -5.368 -1.378 1.00 0.00 H new ATOM 0 HA LYS A 5 4.707 -4.352 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.111 -5.205 -3.583 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.613 -5.883 -4.190 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.084 -3.124 -3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.590 -3.158 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.707 -5.022 -5.666 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.935 -3.459 -5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.759 -3.311 -6.434 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.682 -4.135 -7.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.707 -1.749 -7.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.164 -2.233 -7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.208 -1.434 -6.364 1.00 0.00 H new ATOM 90 N LEU A 6 3.892 -6.885 -2.697 1.00 0.00 N ATOM 91 CA LEU A 6 3.264 -8.222 -2.495 1.00 0.00 C ATOM 92 C LEU A 6 3.755 -9.176 -3.586 1.00 0.00 C ATOM 93 O LEU A 6 3.849 -10.372 -3.385 1.00 0.00 O ATOM 94 CB LEU A 6 1.734 -8.091 -2.543 1.00 0.00 C ATOM 95 CG LEU A 6 1.254 -7.829 -3.977 1.00 0.00 C ATOM 96 CD1 LEU A 6 -0.104 -8.499 -4.182 1.00 0.00 C ATOM 97 CD2 LEU A 6 1.112 -6.322 -4.205 1.00 0.00 C ATOM 0 H LEU A 6 3.507 -6.335 -3.465 1.00 0.00 H new ATOM 0 HA LEU A 6 3.545 -8.620 -1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.274 -9.003 -2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.414 -7.277 -1.893 1.00 0.00 H new ATOM 0 HG LEU A 6 1.978 -8.236 -4.683 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.450 -8.316 -5.199 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.008 -9.572 -4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.824 -8.087 -3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.771 -6.139 -5.224 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.387 -5.914 -3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.077 -5.838 -4.053 1.00 0.00 H new ATOM 109 N VAL A 7 4.086 -8.653 -4.734 1.00 0.00 N ATOM 110 CA VAL A 7 4.591 -9.524 -5.830 1.00 0.00 C ATOM 111 C VAL A 7 5.834 -10.265 -5.310 1.00 0.00 C ATOM 112 O VAL A 7 6.204 -10.092 -4.166 1.00 0.00 O ATOM 113 CB VAL A 7 4.930 -8.649 -7.050 1.00 0.00 C ATOM 114 CG1 VAL A 7 3.892 -7.531 -7.184 1.00 0.00 C ATOM 115 CG2 VAL A 7 6.322 -8.028 -6.883 1.00 0.00 C ATOM 0 H VAL A 7 4.028 -7.660 -4.960 1.00 0.00 H new ATOM 0 HA VAL A 7 3.842 -10.254 -6.136 1.00 0.00 H new ATOM 0 HB VAL A 7 4.919 -9.272 -7.945 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.133 -6.912 -8.048 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.902 -7.968 -7.315 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.901 -6.916 -6.284 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.552 -7.411 -7.752 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.340 -7.411 -5.985 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.065 -8.820 -6.794 1.00 0.00 H new ATOM 125 N PRO A 8 6.441 -11.076 -6.143 1.00 0.00 N ATOM 126 CA PRO A 8 7.632 -11.846 -5.750 1.00 0.00 C ATOM 127 C PRO A 8 8.878 -10.955 -5.746 1.00 0.00 C ATOM 128 O PRO A 8 9.663 -10.954 -6.674 1.00 0.00 O ATOM 129 CB PRO A 8 7.724 -12.940 -6.814 1.00 0.00 C ATOM 130 CG PRO A 8 6.938 -12.424 -8.042 1.00 0.00 C ATOM 131 CD PRO A 8 6.012 -11.300 -7.538 1.00 0.00 C ATOM 0 HA PRO A 8 7.564 -12.255 -4.742 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.763 -13.141 -7.075 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.301 -13.875 -6.447 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.618 -12.050 -8.807 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.358 -13.228 -8.496 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.120 -10.396 -8.138 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.964 -11.594 -7.590 1.00 0.00 H new ATOM 139 N LEU A 9 9.060 -10.202 -4.697 1.00 0.00 N ATOM 140 CA LEU A 9 10.247 -9.306 -4.596 1.00 0.00 C ATOM 141 C LEU A 9 10.427 -8.901 -3.132 1.00 0.00 C ATOM 142 O LEU A 9 9.998 -9.599 -2.234 1.00 0.00 O ATOM 143 CB LEU A 9 10.033 -8.056 -5.461 1.00 0.00 C ATOM 144 CG LEU A 9 9.058 -7.095 -4.772 1.00 0.00 C ATOM 145 CD1 LEU A 9 8.567 -6.055 -5.780 1.00 0.00 C ATOM 146 CD2 LEU A 9 7.862 -7.880 -4.228 1.00 0.00 C ATOM 0 H LEU A 9 8.430 -10.169 -3.896 1.00 0.00 H new ATOM 0 HA LEU A 9 11.137 -9.826 -4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.986 -7.557 -5.633 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.643 -8.343 -6.437 1.00 0.00 H new ATOM 0 HG LEU A 9 9.567 -6.593 -3.949 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.874 -5.372 -5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.417 -5.493 -6.167 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.060 -6.558 -6.603 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.170 -7.195 -3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.353 -8.384 -5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.210 -8.621 -3.508 1.00 0.00 H new ATOM 158 N PHE A 10 11.046 -7.782 -2.876 1.00 0.00 N ATOM 159 CA PHE A 10 11.232 -7.354 -1.460 1.00 0.00 C ATOM 160 C PHE A 10 10.630 -5.962 -1.257 1.00 0.00 C ATOM 161 O PHE A 10 9.486 -5.819 -0.859 1.00 0.00 O ATOM 162 CB PHE A 10 12.725 -7.326 -1.117 1.00 0.00 C ATOM 163 CG PHE A 10 13.015 -8.368 -0.066 1.00 0.00 C ATOM 164 CD1 PHE A 10 12.177 -8.488 1.049 1.00 0.00 C ATOM 165 CD2 PHE A 10 14.123 -9.212 -0.203 1.00 0.00 C ATOM 166 CE1 PHE A 10 12.446 -9.452 2.025 1.00 0.00 C ATOM 167 CE2 PHE A 10 14.392 -10.177 0.774 1.00 0.00 C ATOM 168 CZ PHE A 10 13.553 -10.297 1.888 1.00 0.00 C ATOM 0 H PHE A 10 11.428 -7.150 -3.579 1.00 0.00 H new ATOM 0 HA PHE A 10 10.727 -8.063 -0.804 1.00 0.00 H new ATOM 0 HB2 PHE A 10 13.319 -7.519 -2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 10 13.008 -6.338 -0.754 1.00 0.00 H new ATOM 0 HD1 PHE A 10 11.323 -7.836 1.155 1.00 0.00 H new ATOM 0 HD2 PHE A 10 14.770 -9.119 -1.063 1.00 0.00 H new ATOM 0 HE1 PHE A 10 11.799 -9.545 2.885 1.00 0.00 H new ATOM 0 HE2 PHE A 10 15.247 -10.829 0.669 1.00 0.00 H new ATOM 0 HZ PHE A 10 13.760 -11.042 2.642 1.00 0.00 H new ATOM 178 N TYR A 11 11.386 -4.931 -1.519 1.00 0.00 N ATOM 179 CA TYR A 11 10.852 -3.558 -1.327 1.00 0.00 C ATOM 180 C TYR A 11 11.130 -2.709 -2.567 1.00 0.00 C ATOM 181 O TYR A 11 11.999 -3.013 -3.360 1.00 0.00 O ATOM 182 CB TYR A 11 11.524 -2.918 -0.107 1.00 0.00 C ATOM 183 CG TYR A 11 12.976 -3.328 -0.055 1.00 0.00 C ATOM 184 CD1 TYR A 11 13.865 -2.878 -1.037 1.00 0.00 C ATOM 185 CD2 TYR A 11 13.433 -4.156 0.979 1.00 0.00 C ATOM 186 CE1 TYR A 11 15.213 -3.256 -0.988 1.00 0.00 C ATOM 187 CE2 TYR A 11 14.781 -4.534 1.028 1.00 0.00 C ATOM 188 CZ TYR A 11 15.671 -4.083 0.044 1.00 0.00 C ATOM 189 OH TYR A 11 16.998 -4.455 0.092 1.00 0.00 O ATOM 0 H TYR A 11 12.347 -4.982 -1.857 1.00 0.00 H new ATOM 0 HA TYR A 11 9.775 -3.612 -1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 11 11.444 -1.832 -0.163 1.00 0.00 H new ATOM 0 HB3 TYR A 11 11.015 -3.228 0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 11 13.512 -2.239 -1.833 1.00 0.00 H new ATOM 0 HD2 TYR A 11 12.747 -4.502 1.737 1.00 0.00 H new ATOM 0 HE1 TYR A 11 15.899 -2.909 -1.747 1.00 0.00 H new ATOM 0 HE2 TYR A 11 15.134 -5.173 1.824 1.00 0.00 H new ATOM 0 HH TYR A 11 17.149 -5.029 0.872 1.00 0.00 H new ATOM 199 N LYS A 12 10.394 -1.646 -2.739 1.00 0.00 N ATOM 200 CA LYS A 12 10.605 -0.772 -3.920 1.00 0.00 C ATOM 201 C LYS A 12 11.039 0.619 -3.450 1.00 0.00 C ATOM 202 O LYS A 12 10.725 1.044 -2.350 1.00 0.00 O ATOM 203 CB LYS A 12 9.299 -0.669 -4.711 1.00 0.00 C ATOM 204 CG LYS A 12 9.301 -1.710 -5.830 1.00 0.00 C ATOM 205 CD LYS A 12 9.556 -1.019 -7.171 1.00 0.00 C ATOM 206 CE LYS A 12 9.169 -1.961 -8.312 1.00 0.00 C ATOM 207 NZ LYS A 12 9.825 -1.511 -9.572 1.00 0.00 N ATOM 0 H LYS A 12 9.652 -1.346 -2.107 1.00 0.00 H new ATOM 0 HA LYS A 12 11.381 -1.194 -4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.447 -0.830 -4.051 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.192 0.332 -5.130 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.071 -2.459 -5.643 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.346 -2.234 -5.855 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.977 -0.098 -7.233 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.607 -0.741 -7.255 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.473 -2.981 -8.075 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.086 -1.972 -8.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.562 -2.151 -10.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.514 -0.545 -9.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.858 -1.522 -9.449 1.00 0.00 H new ATOM 221 N THR A 13 11.764 1.325 -4.276 1.00 0.00 N ATOM 222 CA THR A 13 12.237 2.686 -3.897 1.00 0.00 C ATOM 223 C THR A 13 11.347 3.739 -4.565 1.00 0.00 C ATOM 224 O THR A 13 11.156 3.733 -5.765 1.00 0.00 O ATOM 225 CB THR A 13 13.685 2.857 -4.374 1.00 0.00 C ATOM 226 OG1 THR A 13 14.554 2.156 -3.495 1.00 0.00 O ATOM 227 CG2 THR A 13 14.065 4.340 -4.390 1.00 0.00 C ATOM 0 H THR A 13 12.050 1.014 -5.204 1.00 0.00 H new ATOM 0 HA THR A 13 12.188 2.810 -2.815 1.00 0.00 H new ATOM 0 HB THR A 13 13.777 2.457 -5.384 1.00 0.00 H new ATOM 0 HG1 THR A 13 15.480 2.262 -3.798 1.00 0.00 H new ATOM 0 HG21 THR A 13 15.095 4.448 -4.730 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.401 4.878 -5.066 1.00 0.00 H new ATOM 0 HG23 THR A 13 13.970 4.751 -3.385 1.00 0.00 H new ATOM 235 N CYS A 14 10.804 4.647 -3.798 1.00 0.00 N ATOM 236 CA CYS A 14 9.934 5.698 -4.396 1.00 0.00 C ATOM 237 C CYS A 14 10.023 6.986 -3.568 1.00 0.00 C ATOM 238 O CYS A 14 9.018 7.503 -3.121 1.00 0.00 O ATOM 239 CB CYS A 14 8.486 5.209 -4.419 1.00 0.00 C ATOM 240 SG CYS A 14 8.136 4.280 -2.906 1.00 0.00 S ATOM 0 H CYS A 14 10.925 4.705 -2.787 1.00 0.00 H new ATOM 0 HA CYS A 14 10.269 5.902 -5.413 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.806 6.057 -4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 14 8.318 4.579 -5.292 1.00 0.00 H new ATOM 245 N PRO A 15 11.228 7.473 -3.398 1.00 0.00 N ATOM 246 CA PRO A 15 11.483 8.708 -2.636 1.00 0.00 C ATOM 247 C PRO A 15 11.109 9.932 -3.472 1.00 0.00 C ATOM 248 O PRO A 15 10.272 10.726 -3.093 1.00 0.00 O ATOM 249 CB PRO A 15 12.992 8.668 -2.379 1.00 0.00 C ATOM 250 CG PRO A 15 13.591 7.742 -3.462 1.00 0.00 C ATOM 251 CD PRO A 15 12.444 6.836 -3.943 1.00 0.00 C ATOM 0 HA PRO A 15 10.901 8.773 -1.717 1.00 0.00 H new ATOM 0 HB2 PRO A 15 13.424 9.667 -2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 15 13.207 8.288 -1.380 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.998 8.324 -4.288 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.410 7.149 -3.056 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.411 6.779 -5.031 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.560 5.817 -3.574 1.00 0.00 H new ATOM 259 N ALA A 16 11.728 10.088 -4.606 1.00 0.00 N ATOM 260 CA ALA A 16 11.417 11.260 -5.471 1.00 0.00 C ATOM 261 C ALA A 16 10.106 11.014 -6.212 1.00 0.00 C ATOM 262 O ALA A 16 9.306 11.911 -6.390 1.00 0.00 O ATOM 263 CB ALA A 16 12.545 11.467 -6.482 1.00 0.00 C ATOM 0 H ALA A 16 12.438 9.454 -4.973 1.00 0.00 H new ATOM 0 HA ALA A 16 11.321 12.151 -4.850 1.00 0.00 H new ATOM 0 HB1 ALA A 16 12.315 12.325 -7.113 1.00 0.00 H new ATOM 0 HB2 ALA A 16 13.480 11.647 -5.952 1.00 0.00 H new ATOM 0 HB3 ALA A 16 12.645 10.576 -7.102 1.00 0.00 H new ATOM 269 N GLY A 17 9.873 9.805 -6.640 1.00 0.00 N ATOM 270 CA GLY A 17 8.603 9.511 -7.362 1.00 0.00 C ATOM 271 C GLY A 17 7.426 9.886 -6.462 1.00 0.00 C ATOM 272 O GLY A 17 6.673 10.795 -6.751 1.00 0.00 O ATOM 0 H GLY A 17 10.503 9.011 -6.522 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.560 10.074 -8.294 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.555 8.454 -7.626 1.00 0.00 H new ATOM 276 N LYS A 18 7.273 9.199 -5.365 1.00 0.00 N ATOM 277 CA LYS A 18 6.156 9.515 -4.432 1.00 0.00 C ATOM 278 C LYS A 18 6.742 9.911 -3.074 1.00 0.00 C ATOM 279 O LYS A 18 7.944 9.942 -2.897 1.00 0.00 O ATOM 280 CB LYS A 18 5.264 8.283 -4.268 1.00 0.00 C ATOM 281 CG LYS A 18 4.171 8.297 -5.338 1.00 0.00 C ATOM 282 CD LYS A 18 4.767 7.889 -6.686 1.00 0.00 C ATOM 283 CE LYS A 18 4.365 8.912 -7.750 1.00 0.00 C ATOM 284 NZ LYS A 18 2.956 9.337 -7.521 1.00 0.00 N ATOM 0 H LYS A 18 7.876 8.429 -5.073 1.00 0.00 H new ATOM 0 HA LYS A 18 5.561 10.337 -4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.861 7.375 -4.355 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.815 8.276 -3.275 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.369 7.613 -5.062 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.731 9.292 -5.410 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.853 7.831 -6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.413 6.897 -6.967 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.028 9.776 -7.708 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.468 8.478 -8.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.518 9.590 -8.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.424 8.557 -7.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.941 10.162 -6.888 1.00 0.00 H new ATOM 298 N ASN A 19 5.912 10.215 -2.113 1.00 0.00 N ATOM 299 CA ASN A 19 6.446 10.608 -0.777 1.00 0.00 C ATOM 300 C ASN A 19 5.819 9.739 0.316 1.00 0.00 C ATOM 301 O ASN A 19 6.216 9.794 1.462 1.00 0.00 O ATOM 302 CB ASN A 19 6.130 12.080 -0.501 1.00 0.00 C ATOM 303 CG ASN A 19 4.830 12.471 -1.205 1.00 0.00 C ATOM 304 OD1 ASN A 19 3.807 11.853 -0.997 1.00 0.00 O ATOM 305 ND2 ASN A 19 4.827 13.483 -2.030 1.00 0.00 N ATOM 0 H ASN A 19 4.895 10.209 -2.193 1.00 0.00 H new ATOM 0 HA ASN A 19 7.526 10.463 -0.775 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.038 12.247 0.572 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.948 12.709 -0.852 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.964 13.755 -2.501 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.688 14.002 -2.204 1.00 0.00 H new ATOM 312 N LEU A 20 4.846 8.934 -0.019 1.00 0.00 N ATOM 313 CA LEU A 20 4.218 8.071 1.023 1.00 0.00 C ATOM 314 C LEU A 20 3.838 6.728 0.405 1.00 0.00 C ATOM 315 O LEU A 20 3.425 6.666 -0.729 1.00 0.00 O ATOM 316 CB LEU A 20 2.961 8.758 1.562 1.00 0.00 C ATOM 317 CG LEU A 20 3.357 9.850 2.557 1.00 0.00 C ATOM 318 CD1 LEU A 20 3.317 11.214 1.864 1.00 0.00 C ATOM 319 CD2 LEU A 20 2.375 9.847 3.731 1.00 0.00 C ATOM 0 H LEU A 20 4.462 8.837 -0.959 1.00 0.00 H new ATOM 0 HA LEU A 20 4.923 7.911 1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.391 9.191 0.740 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.315 8.027 2.048 1.00 0.00 H new ATOM 0 HG LEU A 20 4.366 9.659 2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.599 11.991 2.574 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.014 11.217 1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.309 11.406 1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.655 10.625 4.442 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.367 10.038 3.363 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.402 8.876 4.226 1.00 0.00 H new ATOM 331 N CYS A 21 3.969 5.652 1.132 1.00 0.00 N ATOM 332 CA CYS A 21 3.596 4.331 0.552 1.00 0.00 C ATOM 333 C CYS A 21 2.215 3.939 1.066 1.00 0.00 C ATOM 334 O CYS A 21 1.686 4.563 1.960 1.00 0.00 O ATOM 335 CB CYS A 21 4.624 3.271 0.949 1.00 0.00 C ATOM 336 SG CYS A 21 5.228 2.448 -0.546 1.00 0.00 S ATOM 0 H CYS A 21 4.314 5.629 2.092 1.00 0.00 H new ATOM 0 HA CYS A 21 3.577 4.401 -0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.453 3.733 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.173 2.543 1.624 1.00 0.00 H new ATOM 341 N TYR A 22 1.607 2.927 0.508 1.00 0.00 N ATOM 342 CA TYR A 22 0.254 2.554 0.999 1.00 0.00 C ATOM 343 C TYR A 22 -0.117 1.125 0.599 1.00 0.00 C ATOM 344 O TYR A 22 0.458 0.536 -0.296 1.00 0.00 O ATOM 345 CB TYR A 22 -0.777 3.529 0.428 1.00 0.00 C ATOM 346 CG TYR A 22 -1.031 3.212 -1.027 1.00 0.00 C ATOM 347 CD1 TYR A 22 -0.115 3.617 -2.006 1.00 0.00 C ATOM 348 CD2 TYR A 22 -2.186 2.514 -1.395 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.357 3.322 -3.354 1.00 0.00 C ATOM 350 CE2 TYR A 22 -2.427 2.219 -2.741 1.00 0.00 C ATOM 351 CZ TYR A 22 -1.514 2.623 -3.722 1.00 0.00 C ATOM 352 OH TYR A 22 -1.755 2.333 -5.050 1.00 0.00 O ATOM 0 H TYR A 22 1.980 2.355 -0.250 1.00 0.00 H new ATOM 0 HA TYR A 22 0.261 2.606 2.088 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.707 3.461 0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.417 4.553 0.529 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.777 4.156 -1.722 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.892 2.203 -0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.349 3.634 -4.110 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.319 1.679 -3.024 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.600 1.843 -5.130 1.00 0.00 H new ATOM 362 N LYS A 23 -1.101 0.583 1.265 1.00 0.00 N ATOM 363 CA LYS A 23 -1.572 -0.796 0.961 1.00 0.00 C ATOM 364 C LYS A 23 -3.029 -0.716 0.501 1.00 0.00 C ATOM 365 O LYS A 23 -3.682 0.297 0.674 1.00 0.00 O ATOM 366 CB LYS A 23 -1.485 -1.654 2.225 1.00 0.00 C ATOM 367 CG LYS A 23 -0.037 -2.093 2.448 1.00 0.00 C ATOM 368 CD LYS A 23 0.355 -1.848 3.908 1.00 0.00 C ATOM 369 CE LYS A 23 -0.318 -2.892 4.801 1.00 0.00 C ATOM 370 NZ LYS A 23 0.515 -3.123 6.015 1.00 0.00 N ATOM 0 H LYS A 23 -1.606 1.047 2.020 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.954 -1.242 0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.841 -1.088 3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.130 -2.528 2.129 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.075 -3.149 2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.628 -1.540 1.785 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.438 -1.903 4.019 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.054 -0.846 4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.313 -2.552 5.089 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.447 -3.825 4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.056 -3.833 6.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.455 -3.466 5.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.616 -2.232 6.541 1.00 0.00 H new ATOM 384 N MET A 24 -3.553 -1.766 -0.073 1.00 0.00 N ATOM 385 CA MET A 24 -4.970 -1.727 -0.530 1.00 0.00 C ATOM 386 C MET A 24 -5.626 -3.067 -0.233 1.00 0.00 C ATOM 387 O MET A 24 -5.370 -4.053 -0.898 1.00 0.00 O ATOM 388 CB MET A 24 -5.024 -1.459 -2.036 1.00 0.00 C ATOM 389 CG MET A 24 -6.270 -0.633 -2.357 1.00 0.00 C ATOM 390 SD MET A 24 -7.171 -1.405 -3.723 1.00 0.00 S ATOM 391 CE MET A 24 -7.054 -0.017 -4.877 1.00 0.00 C ATOM 0 H MET A 24 -3.063 -2.644 -0.244 1.00 0.00 H new ATOM 0 HA MET A 24 -5.498 -0.930 -0.006 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.128 -0.926 -2.355 1.00 0.00 H new ATOM 0 HB3 MET A 24 -5.047 -2.401 -2.584 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.910 -0.565 -1.478 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.986 0.385 -2.624 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.554 -0.276 -5.810 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.532 0.860 -4.441 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.005 0.203 -5.077 1.00 0.00 H new ATOM 401 N PHE A 25 -6.462 -3.115 0.767 1.00 0.00 N ATOM 402 CA PHE A 25 -7.127 -4.398 1.119 1.00 0.00 C ATOM 403 C PHE A 25 -8.542 -4.439 0.543 1.00 0.00 C ATOM 404 O PHE A 25 -8.961 -3.570 -0.198 1.00 0.00 O ATOM 405 CB PHE A 25 -7.210 -4.531 2.642 1.00 0.00 C ATOM 406 CG PHE A 25 -5.831 -4.420 3.240 1.00 0.00 C ATOM 407 CD1 PHE A 25 -4.720 -4.889 2.531 1.00 0.00 C ATOM 408 CD2 PHE A 25 -5.664 -3.849 4.507 1.00 0.00 C ATOM 409 CE1 PHE A 25 -3.440 -4.788 3.090 1.00 0.00 C ATOM 410 CE2 PHE A 25 -4.385 -3.748 5.065 1.00 0.00 C ATOM 411 CZ PHE A 25 -3.273 -4.217 4.357 1.00 0.00 C ATOM 0 H PHE A 25 -6.713 -2.320 1.355 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.543 -5.218 0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.857 -3.754 3.049 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.656 -5.489 2.909 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.849 -5.329 1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.522 -3.487 5.054 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.582 -5.151 2.544 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.256 -3.308 6.043 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.286 -4.138 4.788 1.00 0.00 H new ATOM 421 N MET A 26 -9.278 -5.448 0.906 1.00 0.00 N ATOM 422 CA MET A 26 -10.673 -5.597 0.424 1.00 0.00 C ATOM 423 C MET A 26 -11.503 -6.142 1.581 1.00 0.00 C ATOM 424 O MET A 26 -11.290 -7.251 2.040 1.00 0.00 O ATOM 425 CB MET A 26 -10.710 -6.577 -0.751 1.00 0.00 C ATOM 426 CG MET A 26 -11.553 -5.986 -1.883 1.00 0.00 C ATOM 427 SD MET A 26 -10.756 -6.332 -3.470 1.00 0.00 S ATOM 428 CE MET A 26 -11.947 -5.456 -4.514 1.00 0.00 C ATOM 0 H MET A 26 -8.963 -6.191 1.530 1.00 0.00 H new ATOM 0 HA MET A 26 -11.070 -4.639 0.087 1.00 0.00 H new ATOM 0 HB2 MET A 26 -9.698 -6.777 -1.103 1.00 0.00 H new ATOM 0 HB3 MET A 26 -11.130 -7.530 -0.430 1.00 0.00 H new ATOM 0 HG2 MET A 26 -12.555 -6.414 -1.866 1.00 0.00 H new ATOM 0 HG3 MET A 26 -11.663 -4.910 -1.746 1.00 0.00 H new ATOM 0 HE1 MET A 26 -12.102 -6.015 -5.437 1.00 0.00 H new ATOM 0 HE2 MET A 26 -12.895 -5.361 -3.984 1.00 0.00 H new ATOM 0 HE3 MET A 26 -11.563 -4.464 -4.751 1.00 0.00 H new ATOM 438 N VAL A 27 -12.421 -5.364 2.081 1.00 0.00 N ATOM 439 CA VAL A 27 -13.232 -5.833 3.235 1.00 0.00 C ATOM 440 C VAL A 27 -14.683 -6.076 2.822 1.00 0.00 C ATOM 441 O VAL A 27 -15.586 -5.955 3.627 1.00 0.00 O ATOM 442 CB VAL A 27 -13.192 -4.781 4.341 1.00 0.00 C ATOM 443 CG1 VAL A 27 -13.967 -5.291 5.557 1.00 0.00 C ATOM 444 CG2 VAL A 27 -11.738 -4.520 4.738 1.00 0.00 C ATOM 0 H VAL A 27 -12.643 -4.428 1.742 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.812 -6.773 3.593 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.645 -3.857 3.983 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -13.939 -4.541 6.347 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.002 -5.482 5.275 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.513 -6.214 5.917 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.706 -3.769 5.528 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.287 -5.445 5.098 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.183 -4.160 3.872 1.00 0.00 H new ATOM 454 N ALA A 28 -14.927 -6.447 1.593 1.00 0.00 N ATOM 455 CA ALA A 28 -16.334 -6.723 1.188 1.00 0.00 C ATOM 456 C ALA A 28 -16.940 -7.636 2.252 1.00 0.00 C ATOM 457 O ALA A 28 -18.129 -7.637 2.501 1.00 0.00 O ATOM 458 CB ALA A 28 -16.356 -7.427 -0.172 1.00 0.00 C ATOM 0 H ALA A 28 -14.225 -6.569 0.863 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.901 -5.796 1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -17.388 -7.626 -0.462 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.885 -6.789 -0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -15.811 -8.368 -0.103 1.00 0.00 H new ATOM 464 N THR A 29 -16.098 -8.398 2.894 1.00 0.00 N ATOM 465 CA THR A 29 -16.548 -9.316 3.973 1.00 0.00 C ATOM 466 C THR A 29 -15.340 -10.155 4.419 1.00 0.00 C ATOM 467 O THR A 29 -14.919 -10.058 5.555 1.00 0.00 O ATOM 468 CB THR A 29 -17.688 -10.212 3.477 1.00 0.00 C ATOM 469 OG1 THR A 29 -17.884 -10.005 2.085 1.00 0.00 O ATOM 470 CG2 THR A 29 -18.972 -9.863 4.231 1.00 0.00 C ATOM 0 H THR A 29 -15.095 -8.422 2.710 1.00 0.00 H new ATOM 0 HA THR A 29 -16.932 -8.745 4.818 1.00 0.00 H new ATOM 0 HB THR A 29 -17.433 -11.257 3.655 1.00 0.00 H new ATOM 0 HG1 THR A 29 -18.553 -9.302 1.950 1.00 0.00 H new ATOM 0 HG21 THR A 29 -19.784 -10.499 3.880 1.00 0.00 H new ATOM 0 HG22 THR A 29 -18.822 -10.023 5.299 1.00 0.00 H new ATOM 0 HG23 THR A 29 -19.226 -8.818 4.053 1.00 0.00 H new ATOM 478 N PRO A 30 -14.791 -10.928 3.507 1.00 0.00 N ATOM 479 CA PRO A 30 -13.601 -11.753 3.787 1.00 0.00 C ATOM 480 C PRO A 30 -12.339 -10.888 3.665 1.00 0.00 C ATOM 481 O PRO A 30 -11.882 -10.602 2.576 1.00 0.00 O ATOM 482 CB PRO A 30 -13.620 -12.801 2.675 1.00 0.00 C ATOM 483 CG PRO A 30 -14.433 -12.182 1.513 1.00 0.00 C ATOM 484 CD PRO A 30 -15.304 -11.071 2.127 1.00 0.00 C ATOM 0 HA PRO A 30 -13.604 -12.191 4.785 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -12.608 -13.047 2.354 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.079 -13.727 3.021 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.770 -11.776 0.749 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -15.053 -12.937 1.029 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -15.212 -10.139 1.569 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -16.359 -11.343 2.121 1.00 0.00 H new ATOM 492 N LYS A 31 -11.773 -10.462 4.760 1.00 0.00 N ATOM 493 CA LYS A 31 -10.549 -9.611 4.678 1.00 0.00 C ATOM 494 C LYS A 31 -9.577 -10.193 3.646 1.00 0.00 C ATOM 495 O LYS A 31 -9.220 -11.353 3.705 1.00 0.00 O ATOM 496 CB LYS A 31 -9.864 -9.566 6.046 1.00 0.00 C ATOM 497 CG LYS A 31 -10.356 -8.344 6.824 1.00 0.00 C ATOM 498 CD LYS A 31 -10.403 -8.675 8.316 1.00 0.00 C ATOM 499 CE LYS A 31 -11.249 -7.630 9.044 1.00 0.00 C ATOM 500 NZ LYS A 31 -12.690 -7.983 8.911 1.00 0.00 N ATOM 0 H LYS A 31 -12.102 -10.664 5.704 1.00 0.00 H new ATOM 0 HA LYS A 31 -10.836 -8.604 4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.082 -10.477 6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.782 -9.519 5.921 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.693 -7.497 6.649 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.346 -8.051 6.474 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.825 -9.669 8.466 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.394 -8.692 8.727 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.969 -7.588 10.097 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.065 -6.641 8.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.269 -7.127 9.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.861 -8.394 7.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.947 -8.675 9.644 1.00 0.00 H new ATOM 514 N VAL A 32 -9.141 -9.399 2.702 1.00 0.00 N ATOM 515 CA VAL A 32 -8.187 -9.920 1.677 1.00 0.00 C ATOM 516 C VAL A 32 -7.326 -8.768 1.144 1.00 0.00 C ATOM 517 O VAL A 32 -7.826 -7.694 0.902 1.00 0.00 O ATOM 518 CB VAL A 32 -8.979 -10.542 0.522 1.00 0.00 C ATOM 519 CG1 VAL A 32 -8.051 -10.787 -0.672 1.00 0.00 C ATOM 520 CG2 VAL A 32 -9.578 -11.873 0.978 1.00 0.00 C ATOM 0 H VAL A 32 -9.402 -8.419 2.597 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.542 -10.674 2.128 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.776 -9.861 0.225 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -8.620 -11.229 -1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.621 -9.840 -0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.251 -11.466 -0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.142 -12.318 0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.777 -12.549 1.276 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.243 -11.702 1.825 1.00 0.00 H new ATOM 530 N PRO A 33 -6.057 -9.028 0.962 1.00 0.00 N ATOM 531 CA PRO A 33 -5.111 -8.021 0.445 1.00 0.00 C ATOM 532 C PRO A 33 -5.339 -7.820 -1.050 1.00 0.00 C ATOM 533 O PRO A 33 -5.815 -8.699 -1.742 1.00 0.00 O ATOM 534 CB PRO A 33 -3.737 -8.635 0.728 1.00 0.00 C ATOM 535 CG PRO A 33 -3.963 -10.158 0.868 1.00 0.00 C ATOM 536 CD PRO A 33 -5.448 -10.346 1.237 1.00 0.00 C ATOM 0 HA PRO A 33 -5.221 -7.039 0.904 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.040 -8.418 -0.081 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.306 -8.220 1.639 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.726 -10.673 -0.063 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.315 -10.577 1.638 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.911 -11.132 0.640 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.566 -10.629 2.283 1.00 0.00 H new ATOM 544 N VAL A 34 -5.013 -6.666 -1.551 1.00 0.00 N ATOM 545 CA VAL A 34 -5.220 -6.400 -2.997 1.00 0.00 C ATOM 546 C VAL A 34 -3.916 -5.915 -3.618 1.00 0.00 C ATOM 547 O VAL A 34 -3.318 -6.590 -4.432 1.00 0.00 O ATOM 548 CB VAL A 34 -6.302 -5.331 -3.169 1.00 0.00 C ATOM 549 CG1 VAL A 34 -6.837 -5.371 -4.602 1.00 0.00 C ATOM 550 CG2 VAL A 34 -7.446 -5.606 -2.191 1.00 0.00 C ATOM 0 H VAL A 34 -4.611 -5.893 -1.020 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.536 -7.317 -3.494 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.877 -4.348 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.607 -4.610 -4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.022 -5.178 -5.300 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.263 -6.354 -4.804 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.218 -4.846 -2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.870 -6.589 -2.394 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.066 -5.579 -1.170 1.00 0.00 H new ATOM 560 N LYS A 35 -3.464 -4.751 -3.247 1.00 0.00 N ATOM 561 CA LYS A 35 -2.192 -4.243 -3.838 1.00 0.00 C ATOM 562 C LYS A 35 -1.587 -3.147 -2.958 1.00 0.00 C ATOM 563 O LYS A 35 -2.280 -2.445 -2.249 1.00 0.00 O ATOM 564 CB LYS A 35 -2.475 -3.675 -5.230 1.00 0.00 C ATOM 565 CG LYS A 35 -1.608 -4.397 -6.263 1.00 0.00 C ATOM 566 CD LYS A 35 -0.679 -3.392 -6.949 1.00 0.00 C ATOM 567 CE LYS A 35 0.433 -2.978 -5.983 1.00 0.00 C ATOM 568 NZ LYS A 35 1.518 -2.292 -6.740 1.00 0.00 N ATOM 0 H LYS A 35 -3.912 -4.135 -2.569 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.483 -5.068 -3.906 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.530 -3.797 -5.476 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.265 -2.606 -5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.021 -5.177 -5.778 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.240 -4.887 -7.004 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.248 -3.834 -7.847 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.245 -2.516 -7.265 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.034 -2.314 -5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.830 -3.855 -5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.207 -1.892 -6.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.995 -2.977 -7.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.110 -1.528 -7.316 1.00 0.00 H new ATOM 582 N ARG A 36 -0.291 -2.993 -3.017 1.00 0.00 N ATOM 583 CA ARG A 36 0.388 -1.940 -2.210 1.00 0.00 C ATOM 584 C ARG A 36 1.477 -1.298 -3.073 1.00 0.00 C ATOM 585 O ARG A 36 2.179 -1.975 -3.796 1.00 0.00 O ATOM 586 CB ARG A 36 1.031 -2.568 -0.972 1.00 0.00 C ATOM 587 CG ARG A 36 0.108 -3.646 -0.402 1.00 0.00 C ATOM 588 CD ARG A 36 0.901 -4.542 0.551 1.00 0.00 C ATOM 589 NE ARG A 36 -0.040 -5.404 1.319 1.00 0.00 N ATOM 590 CZ ARG A 36 0.413 -6.192 2.257 1.00 0.00 C ATOM 591 NH1 ARG A 36 1.698 -6.381 2.389 1.00 0.00 N ATOM 592 NH2 ARG A 36 -0.420 -6.788 3.064 1.00 0.00 N ATOM 0 H ARG A 36 0.331 -3.558 -3.596 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.338 -1.191 -1.892 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.996 -3.003 -1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.219 -1.802 -0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.727 -3.184 0.125 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.316 -4.242 -1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.601 -5.160 -0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.492 -3.932 1.234 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.039 -5.379 1.112 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.350 -5.913 1.759 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.050 -6.997 3.122 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.424 -6.639 2.962 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.068 -7.404 3.797 1.00 0.00 H new ATOM 606 N GLY A 37 1.625 -0.003 -3.015 1.00 0.00 N ATOM 607 CA GLY A 37 2.674 0.648 -3.852 1.00 0.00 C ATOM 608 C GLY A 37 3.058 2.002 -3.260 1.00 0.00 C ATOM 609 O GLY A 37 2.976 2.216 -2.069 1.00 0.00 O ATOM 0 H GLY A 37 1.073 0.627 -2.432 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.553 0.006 -3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.307 0.779 -4.870 1.00 0.00 H new ATOM 613 N CYS A 38 3.497 2.914 -4.086 1.00 0.00 N ATOM 614 CA CYS A 38 3.910 4.249 -3.572 1.00 0.00 C ATOM 615 C CYS A 38 2.988 5.346 -4.110 1.00 0.00 C ATOM 616 O CYS A 38 2.878 5.554 -5.302 1.00 0.00 O ATOM 617 CB CYS A 38 5.339 4.531 -4.019 1.00 0.00 C ATOM 618 SG CYS A 38 6.443 3.270 -3.336 1.00 0.00 S ATOM 0 H CYS A 38 3.587 2.791 -5.095 1.00 0.00 H new ATOM 0 HA CYS A 38 3.846 4.243 -2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.398 4.531 -5.107 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.648 5.521 -3.683 1.00 0.00 H new ATOM 623 N ILE A 39 2.333 6.055 -3.233 1.00 0.00 N ATOM 624 CA ILE A 39 1.425 7.148 -3.674 1.00 0.00 C ATOM 625 C ILE A 39 1.733 8.429 -2.879 1.00 0.00 C ATOM 626 O ILE A 39 2.382 8.397 -1.848 1.00 0.00 O ATOM 627 CB ILE A 39 -0.028 6.719 -3.443 1.00 0.00 C ATOM 628 CG1 ILE A 39 -0.958 7.585 -4.301 1.00 0.00 C ATOM 629 CG2 ILE A 39 -0.385 6.878 -1.964 1.00 0.00 C ATOM 630 CD1 ILE A 39 -2.307 6.882 -4.472 1.00 0.00 C ATOM 0 H ILE A 39 2.389 5.922 -2.223 1.00 0.00 H new ATOM 0 HA ILE A 39 1.577 7.348 -4.735 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.147 5.673 -3.726 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -1.101 8.558 -3.831 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -0.505 7.766 -5.276 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.419 6.572 -1.804 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.275 6.254 -1.361 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.266 7.921 -1.671 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.965 7.501 -5.082 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.156 5.920 -4.962 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -2.762 6.724 -3.494 1.00 0.00 H new ATOM 642 N ASP A 40 1.274 9.556 -3.350 1.00 0.00 N ATOM 643 CA ASP A 40 1.537 10.833 -2.623 1.00 0.00 C ATOM 644 C ASP A 40 0.285 11.246 -1.845 1.00 0.00 C ATOM 645 O ASP A 40 0.259 12.267 -1.186 1.00 0.00 O ATOM 646 CB ASP A 40 1.891 11.929 -3.630 1.00 0.00 C ATOM 647 CG ASP A 40 0.682 12.203 -4.528 1.00 0.00 C ATOM 648 OD1 ASP A 40 -0.200 12.928 -4.096 1.00 0.00 O ATOM 649 OD2 ASP A 40 0.658 11.683 -5.631 1.00 0.00 O ATOM 0 H ASP A 40 0.728 9.649 -4.207 1.00 0.00 H new ATOM 0 HA ASP A 40 2.366 10.691 -1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.183 12.839 -3.106 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.745 11.621 -4.234 1.00 0.00 H new ATOM 654 N VAL A 41 -0.749 10.455 -1.919 1.00 0.00 N ATOM 655 CA VAL A 41 -2.012 10.774 -1.198 1.00 0.00 C ATOM 656 C VAL A 41 -2.763 9.463 -0.956 1.00 0.00 C ATOM 657 O VAL A 41 -2.193 8.398 -1.037 1.00 0.00 O ATOM 658 CB VAL A 41 -2.869 11.714 -2.057 1.00 0.00 C ATOM 659 CG1 VAL A 41 -2.299 13.133 -2.001 1.00 0.00 C ATOM 660 CG2 VAL A 41 -2.863 11.224 -3.507 1.00 0.00 C ATOM 0 H VAL A 41 -0.772 9.588 -2.457 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.797 11.265 -0.249 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.889 11.720 -1.674 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.911 13.796 -2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.302 13.486 -0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.277 13.130 -2.381 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.471 11.890 -4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.840 11.217 -3.884 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.273 10.215 -3.552 1.00 0.00 H new ATOM 670 N CYS A 42 -4.032 9.519 -0.671 1.00 0.00 N ATOM 671 CA CYS A 42 -4.790 8.258 -0.440 1.00 0.00 C ATOM 672 C CYS A 42 -6.292 8.525 -0.572 1.00 0.00 C ATOM 673 O CYS A 42 -7.045 8.259 0.342 1.00 0.00 O ATOM 674 CB CYS A 42 -4.491 7.737 0.967 1.00 0.00 C ATOM 675 SG CYS A 42 -3.012 6.693 0.928 1.00 0.00 S ATOM 0 H CYS A 42 -4.576 10.378 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.489 7.516 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.340 8.573 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.341 7.167 1.343 1.00 0.00 H new ATOM 680 N PRO A 43 -6.686 9.041 -1.711 1.00 0.00 N ATOM 681 CA PRO A 43 -8.100 9.353 -1.988 1.00 0.00 C ATOM 682 C PRO A 43 -8.872 8.077 -2.352 1.00 0.00 C ATOM 683 O PRO A 43 -9.264 7.883 -3.485 1.00 0.00 O ATOM 684 CB PRO A 43 -8.029 10.302 -3.188 1.00 0.00 C ATOM 685 CG PRO A 43 -6.670 10.034 -3.876 1.00 0.00 C ATOM 686 CD PRO A 43 -5.766 9.367 -2.822 1.00 0.00 C ATOM 0 HA PRO A 43 -8.616 9.788 -1.132 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.855 10.121 -3.876 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.104 11.341 -2.867 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.796 9.386 -4.744 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.227 10.963 -4.234 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.286 8.472 -3.218 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.971 10.038 -2.497 1.00 0.00 H new ATOM 694 N LYS A 44 -9.094 7.205 -1.402 1.00 0.00 N ATOM 695 CA LYS A 44 -9.840 5.948 -1.707 1.00 0.00 C ATOM 696 C LYS A 44 -10.304 5.286 -0.403 1.00 0.00 C ATOM 697 O LYS A 44 -9.534 5.106 0.520 1.00 0.00 O ATOM 698 CB LYS A 44 -8.923 4.988 -2.466 1.00 0.00 C ATOM 699 CG LYS A 44 -7.786 4.538 -1.547 1.00 0.00 C ATOM 700 CD LYS A 44 -6.552 4.202 -2.385 1.00 0.00 C ATOM 701 CE LYS A 44 -5.371 5.055 -1.917 1.00 0.00 C ATOM 702 NZ LYS A 44 -4.388 5.198 -3.028 1.00 0.00 N ATOM 0 H LYS A 44 -8.793 7.308 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.711 6.186 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.490 4.123 -2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.518 5.478 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.549 5.326 -0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.095 3.666 -0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -6.311 3.143 -2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.754 4.388 -3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.722 6.037 -1.599 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.894 4.592 -1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.426 5.249 -2.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.460 4.377 -3.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.591 6.067 -3.562 1.00 0.00 H new ATOM 716 N SER A 45 -11.556 4.918 -0.323 1.00 0.00 N ATOM 717 CA SER A 45 -12.067 4.264 0.919 1.00 0.00 C ATOM 718 C SER A 45 -13.600 4.284 0.919 1.00 0.00 C ATOM 719 O SER A 45 -14.219 5.241 0.496 1.00 0.00 O ATOM 720 CB SER A 45 -11.550 5.017 2.145 1.00 0.00 C ATOM 721 OG SER A 45 -12.554 5.018 3.151 1.00 0.00 O ATOM 0 H SER A 45 -12.247 5.042 -1.063 1.00 0.00 H new ATOM 0 HA SER A 45 -11.717 3.232 0.951 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.642 4.545 2.521 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.288 6.040 1.875 1.00 0.00 H new ATOM 0 HG SER A 45 -12.226 5.499 3.940 1.00 0.00 H new ATOM 727 N SER A 46 -14.217 3.234 1.396 1.00 0.00 N ATOM 728 CA SER A 46 -15.708 3.191 1.428 1.00 0.00 C ATOM 729 C SER A 46 -16.170 2.020 2.295 1.00 0.00 C ATOM 730 O SER A 46 -16.857 2.197 3.281 1.00 0.00 O ATOM 731 CB SER A 46 -16.247 3.015 0.009 1.00 0.00 C ATOM 732 OG SER A 46 -15.396 2.133 -0.709 1.00 0.00 O ATOM 0 H SER A 46 -13.752 2.405 1.765 1.00 0.00 H new ATOM 0 HA SER A 46 -16.085 4.124 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.261 2.616 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.299 3.980 -0.495 1.00 0.00 H new ATOM 0 HG SER A 46 -15.739 2.016 -1.619 1.00 0.00 H new ATOM 738 N LEU A 47 -15.800 0.827 1.927 1.00 0.00 N ATOM 739 CA LEU A 47 -16.214 -0.370 2.716 1.00 0.00 C ATOM 740 C LEU A 47 -15.824 -1.632 1.948 1.00 0.00 C ATOM 741 O LEU A 47 -15.535 -2.661 2.526 1.00 0.00 O ATOM 742 CB LEU A 47 -17.732 -0.351 2.911 1.00 0.00 C ATOM 743 CG LEU A 47 -18.410 -0.200 1.550 1.00 0.00 C ATOM 744 CD1 LEU A 47 -18.820 -1.578 1.030 1.00 0.00 C ATOM 745 CD2 LEU A 47 -19.651 0.683 1.694 1.00 0.00 C ATOM 0 H LEU A 47 -15.225 0.626 1.109 1.00 0.00 H new ATOM 0 HA LEU A 47 -15.720 -0.358 3.688 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -18.060 -1.271 3.394 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -18.017 0.472 3.566 1.00 0.00 H new ATOM 0 HG LEU A 47 -17.717 0.261 0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -19.304 -1.471 0.059 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -17.935 -2.206 0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -19.514 -2.040 1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -20.135 0.791 0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -20.346 0.223 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -19.358 1.665 2.065 1.00 0.00 H new ATOM 757 N LEU A 48 -15.814 -1.557 0.647 1.00 0.00 N ATOM 758 CA LEU A 48 -15.444 -2.752 -0.166 1.00 0.00 C ATOM 759 C LEU A 48 -13.922 -2.902 -0.182 1.00 0.00 C ATOM 760 O LEU A 48 -13.396 -3.997 -0.206 1.00 0.00 O ATOM 761 CB LEU A 48 -15.955 -2.582 -1.600 1.00 0.00 C ATOM 762 CG LEU A 48 -17.382 -3.128 -1.708 1.00 0.00 C ATOM 763 CD1 LEU A 48 -18.195 -2.254 -2.667 1.00 0.00 C ATOM 764 CD2 LEU A 48 -17.343 -4.563 -2.244 1.00 0.00 C ATOM 0 H LEU A 48 -16.046 -0.721 0.110 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.896 -3.641 0.273 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.936 -1.529 -1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -15.300 -3.109 -2.294 1.00 0.00 H new ATOM 0 HG LEU A 48 -17.846 -3.118 -0.722 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -19.210 -2.644 -2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -18.226 -1.232 -2.290 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -17.728 -2.263 -3.652 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -18.359 -4.951 -2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -16.877 -4.571 -3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -16.766 -5.190 -1.564 1.00 0.00 H new ATOM 776 N VAL A 49 -13.209 -1.809 -0.167 1.00 0.00 N ATOM 777 CA VAL A 49 -11.723 -1.891 -0.180 1.00 0.00 C ATOM 778 C VAL A 49 -11.149 -0.897 0.828 1.00 0.00 C ATOM 779 O VAL A 49 -11.691 0.169 1.041 1.00 0.00 O ATOM 780 CB VAL A 49 -11.203 -1.560 -1.579 1.00 0.00 C ATOM 781 CG1 VAL A 49 -11.695 -2.615 -2.570 1.00 0.00 C ATOM 782 CG2 VAL A 49 -11.720 -0.182 -1.998 1.00 0.00 C ATOM 0 H VAL A 49 -13.592 -0.864 -0.146 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.414 -2.901 0.090 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.113 -1.553 -1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.324 -2.379 -3.567 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -11.327 -3.596 -2.269 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -12.785 -2.624 -2.581 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.351 0.057 -2.995 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.810 -0.189 -2.006 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -11.368 0.569 -1.291 1.00 0.00 H new ATOM 792 N LYS A 50 -10.055 -1.238 1.452 1.00 0.00 N ATOM 793 CA LYS A 50 -9.451 -0.309 2.448 1.00 0.00 C ATOM 794 C LYS A 50 -8.057 0.105 1.979 1.00 0.00 C ATOM 795 O LYS A 50 -7.536 -0.415 1.012 1.00 0.00 O ATOM 796 CB LYS A 50 -9.347 -1.011 3.804 1.00 0.00 C ATOM 797 CG LYS A 50 -10.432 -0.476 4.742 1.00 0.00 C ATOM 798 CD LYS A 50 -11.806 -0.686 4.104 1.00 0.00 C ATOM 799 CE LYS A 50 -12.734 -1.373 5.107 1.00 0.00 C ATOM 800 NZ LYS A 50 -13.607 -0.354 5.755 1.00 0.00 N ATOM 0 H LYS A 50 -9.555 -2.116 1.316 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.079 0.577 2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.460 -2.088 3.677 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.361 -0.843 4.238 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -10.383 -0.989 5.702 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -10.268 0.584 4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.228 0.272 3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.712 -1.294 3.204 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.344 -2.121 4.601 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -12.147 -1.897 5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -14.284 -0.828 6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.021 0.305 6.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.126 0.173 5.024 1.00 0.00 H new ATOM 814 N TYR A 51 -7.448 1.038 2.657 1.00 0.00 N ATOM 815 CA TYR A 51 -6.088 1.486 2.250 1.00 0.00 C ATOM 816 C TYR A 51 -5.269 1.827 3.497 1.00 0.00 C ATOM 817 O TYR A 51 -5.806 2.203 4.520 1.00 0.00 O ATOM 818 CB TYR A 51 -6.207 2.723 1.353 1.00 0.00 C ATOM 819 CG TYR A 51 -6.538 3.935 2.192 1.00 0.00 C ATOM 820 CD1 TYR A 51 -7.850 4.149 2.631 1.00 0.00 C ATOM 821 CD2 TYR A 51 -5.530 4.843 2.532 1.00 0.00 C ATOM 822 CE1 TYR A 51 -8.153 5.272 3.410 1.00 0.00 C ATOM 823 CE2 TYR A 51 -5.832 5.967 3.311 1.00 0.00 C ATOM 824 CZ TYR A 51 -7.144 6.181 3.750 1.00 0.00 C ATOM 825 OH TYR A 51 -7.445 7.289 4.516 1.00 0.00 O ATOM 0 H TYR A 51 -7.834 1.509 3.475 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.589 0.688 1.700 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -5.272 2.885 0.816 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.982 2.566 0.603 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.628 3.448 2.369 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.518 4.677 2.194 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -9.165 5.437 3.749 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.053 6.668 3.573 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.632 7.816 4.662 1.00 0.00 H new ATOM 835 N VAL A 52 -3.972 1.701 3.422 1.00 0.00 N ATOM 836 CA VAL A 52 -3.124 2.023 4.608 1.00 0.00 C ATOM 837 C VAL A 52 -1.837 2.707 4.139 1.00 0.00 C ATOM 838 O VAL A 52 -0.914 2.063 3.687 1.00 0.00 O ATOM 839 CB VAL A 52 -2.779 0.729 5.350 1.00 0.00 C ATOM 840 CG1 VAL A 52 -2.034 1.064 6.643 1.00 0.00 C ATOM 841 CG2 VAL A 52 -4.069 -0.023 5.688 1.00 0.00 C ATOM 0 H VAL A 52 -3.463 1.390 2.594 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.666 2.691 5.278 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.147 0.106 4.717 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.789 0.142 7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.116 1.601 6.405 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.666 1.687 7.276 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.825 -0.945 6.216 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.699 0.602 6.321 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.602 -0.262 4.768 1.00 0.00 H new ATOM 851 N CYS A 53 -1.766 4.009 4.239 1.00 0.00 N ATOM 852 CA CYS A 53 -0.531 4.726 3.781 1.00 0.00 C ATOM 853 C CYS A 53 0.328 5.127 4.983 1.00 0.00 C ATOM 854 O CYS A 53 -0.173 5.521 6.017 1.00 0.00 O ATOM 855 CB CYS A 53 -0.885 5.996 2.978 1.00 0.00 C ATOM 856 SG CYS A 53 -2.681 6.234 2.867 1.00 0.00 S ATOM 0 H CYS A 53 -2.502 4.606 4.615 1.00 0.00 H new ATOM 0 HA CYS A 53 0.023 4.042 3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.430 6.866 3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.464 5.923 1.975 1.00 0.00 H new ATOM 861 N CYS A 54 1.624 5.039 4.842 1.00 0.00 N ATOM 862 CA CYS A 54 2.532 5.422 5.957 1.00 0.00 C ATOM 863 C CYS A 54 3.772 6.114 5.379 1.00 0.00 C ATOM 864 O CYS A 54 4.098 5.963 4.214 1.00 0.00 O ATOM 865 CB CYS A 54 2.956 4.168 6.726 1.00 0.00 C ATOM 866 SG CYS A 54 4.242 4.599 7.925 1.00 0.00 S ATOM 0 H CYS A 54 2.093 4.716 3.996 1.00 0.00 H new ATOM 0 HA CYS A 54 2.015 6.101 6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.097 3.735 7.238 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.328 3.413 6.034 1.00 0.00 H new ATOM 871 N ASN A 55 4.463 6.875 6.186 1.00 0.00 N ATOM 872 CA ASN A 55 5.681 7.582 5.696 1.00 0.00 C ATOM 873 C ASN A 55 6.732 7.594 6.808 1.00 0.00 C ATOM 874 O ASN A 55 7.027 8.622 7.385 1.00 0.00 O ATOM 875 CB ASN A 55 5.318 9.020 5.319 1.00 0.00 C ATOM 876 CG ASN A 55 6.305 9.544 4.275 1.00 0.00 C ATOM 877 OD1 ASN A 55 6.815 8.790 3.472 1.00 0.00 O ATOM 878 ND2 ASN A 55 6.597 10.815 4.254 1.00 0.00 N ATOM 0 H ASN A 55 4.235 7.037 7.167 1.00 0.00 H new ATOM 0 HA ASN A 55 6.079 7.069 4.820 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.303 9.057 4.925 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.340 9.655 6.205 1.00 0.00 H new ATOM 0 HD21 ASN A 55 7.254 11.176 3.563 1.00 0.00 H new ATOM 0 HD22 ASN A 55 6.168 11.448 4.929 1.00 0.00 H new ATOM 885 N THR A 56 7.291 6.456 7.120 1.00 0.00 N ATOM 886 CA THR A 56 8.311 6.402 8.206 1.00 0.00 C ATOM 887 C THR A 56 9.469 5.486 7.798 1.00 0.00 C ATOM 888 O THR A 56 10.383 5.252 8.564 1.00 0.00 O ATOM 889 CB THR A 56 7.659 5.862 9.479 1.00 0.00 C ATOM 890 OG1 THR A 56 6.261 6.109 9.431 1.00 0.00 O ATOM 891 CG2 THR A 56 8.261 6.558 10.701 1.00 0.00 C ATOM 0 H THR A 56 7.086 5.563 6.671 1.00 0.00 H new ATOM 0 HA THR A 56 8.700 7.405 8.384 1.00 0.00 H new ATOM 0 HB THR A 56 7.838 4.789 9.553 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.839 5.479 8.811 1.00 0.00 H new ATOM 0 HG21 THR A 56 7.794 6.171 11.607 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.334 6.368 10.736 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.084 7.631 10.632 1.00 0.00 H new ATOM 899 N ASP A 57 9.445 4.970 6.601 1.00 0.00 N ATOM 900 CA ASP A 57 10.554 4.080 6.154 1.00 0.00 C ATOM 901 C ASP A 57 10.459 2.724 6.861 1.00 0.00 C ATOM 902 O ASP A 57 10.626 2.623 8.060 1.00 0.00 O ATOM 903 CB ASP A 57 11.894 4.735 6.495 1.00 0.00 C ATOM 904 CG ASP A 57 12.800 4.720 5.264 1.00 0.00 C ATOM 905 OD1 ASP A 57 12.639 3.830 4.446 1.00 0.00 O ATOM 906 OD2 ASP A 57 13.639 5.600 5.159 1.00 0.00 O ATOM 0 H ASP A 57 8.707 5.125 5.914 1.00 0.00 H new ATOM 0 HA ASP A 57 10.478 3.927 5.078 1.00 0.00 H new ATOM 0 HB2 ASP A 57 11.735 5.760 6.829 1.00 0.00 H new ATOM 0 HB3 ASP A 57 12.372 4.202 7.317 1.00 0.00 H new ATOM 911 N ARG A 58 10.205 1.678 6.121 1.00 0.00 N ATOM 912 CA ARG A 58 10.116 0.323 6.741 1.00 0.00 C ATOM 913 C ARG A 58 8.767 0.158 7.460 1.00 0.00 C ATOM 914 O ARG A 58 8.434 -0.912 7.929 1.00 0.00 O ATOM 915 CB ARG A 58 11.319 0.139 7.698 1.00 0.00 C ATOM 916 CG ARG A 58 10.883 -0.081 9.158 1.00 0.00 C ATOM 917 CD ARG A 58 10.661 -1.576 9.404 1.00 0.00 C ATOM 918 NE ARG A 58 11.305 -1.974 10.690 1.00 0.00 N ATOM 919 CZ ARG A 58 12.534 -1.613 10.951 1.00 0.00 C ATOM 920 NH1 ARG A 58 13.529 -2.167 10.311 1.00 0.00 N ATOM 921 NH2 ARG A 58 12.769 -0.702 11.855 1.00 0.00 N ATOM 0 H ARG A 58 10.055 1.703 5.112 1.00 0.00 H new ATOM 0 HA ARG A 58 10.162 -0.453 5.977 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.915 -0.712 7.368 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.961 1.018 7.643 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.644 0.301 9.838 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.966 0.472 9.362 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.594 -1.795 9.437 1.00 0.00 H new ATOM 0 HD3 ARG A 58 11.079 -2.156 8.581 1.00 0.00 H new ATOM 0 HE ARG A 58 10.784 -2.530 11.368 1.00 0.00 H new ATOM 0 HH11 ARG A 58 13.347 -2.882 9.607 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.487 -1.884 10.516 1.00 0.00 H new ATOM 0 HH21 ARG A 58 11.994 -0.271 12.358 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.728 -0.421 12.058 1.00 0.00 H new ATOM 935 N CYS A 59 7.984 1.201 7.542 1.00 0.00 N ATOM 936 CA CYS A 59 6.661 1.084 8.221 1.00 0.00 C ATOM 937 C CYS A 59 5.623 0.564 7.223 1.00 0.00 C ATOM 938 O CYS A 59 4.470 0.378 7.554 1.00 0.00 O ATOM 939 CB CYS A 59 6.220 2.457 8.734 1.00 0.00 C ATOM 940 SG CYS A 59 5.854 3.536 7.330 1.00 0.00 S ATOM 0 H CYS A 59 8.202 2.125 7.170 1.00 0.00 H new ATOM 0 HA CYS A 59 6.747 0.393 9.060 1.00 0.00 H new ATOM 0 HB2 CYS A 59 5.339 2.355 9.367 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.005 2.897 9.349 1.00 0.00 H new ATOM 945 N ASN A 60 6.022 0.331 6.002 1.00 0.00 N ATOM 946 CA ASN A 60 5.055 -0.169 4.987 1.00 0.00 C ATOM 947 C ASN A 60 5.684 -1.330 4.213 1.00 0.00 C ATOM 948 O ASN A 60 6.899 -1.360 4.113 1.00 0.00 O ATOM 949 CB ASN A 60 4.710 0.964 4.019 1.00 0.00 C ATOM 950 CG ASN A 60 3.191 1.111 3.916 1.00 0.00 C ATOM 951 OD1 ASN A 60 2.505 1.434 4.979 1.00 0.00 O flip ATOM 952 ND2 ASN A 60 2.623 0.931 2.858 1.00 0.00 N flip ATOM 953 OXT ASN A 60 4.939 -2.170 3.734 1.00 0.00 O ATOM 0 H ASN A 60 6.975 0.466 5.665 1.00 0.00 H new ATOM 0 HA ASN A 60 4.148 -0.515 5.483 1.00 0.00 H new ATOM 0 HB2 ASN A 60 5.153 1.898 4.365 1.00 0.00 H new ATOM 0 HB3 ASN A 60 5.132 0.756 3.036 1.00 0.00 H new ATOM 0 HD21 ASN A 60 3.159 0.679 2.028 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.610 1.032 2.799 1.00 0.00 H new TER 960 ASN A 60