USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 322 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 22 CYS SG : rot 121:sc= -0.603 USER MOD Set 1.2: A 25 CYS SG : rot 102:sc= 0.29 USER MOD Set 1.3: A 40 HIS :FLIP no HE2:sc= -0.768 F(o=-7!,f=-1.1) USER MOD Set 1.4: A 42 HIS : no HE2:sc= 0.059 K(o=-1.1,f=-2.6) USER MOD Set 1.5: A 44 MET CE :methyl -151:sc= -0.117 (180deg=-1.01) USER MOD Set 2.1: A 23 THR OG1 : rot 15:sc= 1.92 USER MOD Set 2.2: A 43 LYS NZ :NH3+ -162:sc= 1.25 (180deg=0.786) USER MOD Set 3.1: A 9 CYS SG : rot 151:sc= 1.86 USER MOD Set 3.2: A 12 CYS SG : rot 73:sc= 0.821 USER MOD Set 3.3: A 31 CYS SG : rot -121:sc= 0.818 USER MOD Set 3.4: A 33 ASN : amide:sc=-0.00397 X(o=7,f=6.7) USER MOD Set 3.5: A 34 CYS SG : rot 94:sc= 1.13 USER MOD Set 3.6: A 38 LYS NZ :NH3+ 163:sc= 2.38 (180deg=1.19) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 102:sc= 1.26 USER MOD Single : A 10 ASN : amide:sc= 1.53 K(o=1.5,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ 179:sc= 0.526 (180deg=0.513) USER MOD Single : A 14 HIS : no HD1:sc= -0.0129 X(o=-0.013,f=-0.19) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.619 F(o=-1.6,f=-0.62) USER MOD Single : A 18 THR OG1 : rot 92:sc= 1.14 USER MOD Single : A 21 HIS : no HD1:sc= -1.02! C(o=-1!,f=-7.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0.592 K(o=0.59,f=0) USER MOD Single : A 37 THR OG1 : rot -79:sc= 0.766 USER MOD Single : A 39 SER OG : rot 65:sc= 0.225 USER MOD Single : A 41 THR OG1 : rot -47:sc= 0.374 USER MOD Single : A 46 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0279) USER MOD ----------------------------------------------------------------- ATOM 83 N VAL A 6 -4.367 1.407 -6.032 1.00 10.00 N ATOM 84 CA VAL A 6 -3.026 1.770 -5.629 1.00 10.00 C ATOM 85 C VAL A 6 -2.064 0.903 -6.437 1.00 10.00 C ATOM 86 O VAL A 6 -2.414 -0.178 -6.917 1.00 10.00 O ATOM 87 CB VAL A 6 -2.926 1.656 -4.100 1.00 10.00 C ATOM 88 CG1 VAL A 6 -1.551 1.190 -3.582 1.00 10.00 C ATOM 89 CG2 VAL A 6 -3.313 3.013 -3.508 1.00 10.00 C ATOM 0 HA VAL A 6 -2.758 2.804 -5.846 1.00 10.00 H new ATOM 0 HB VAL A 6 -3.610 0.871 -3.776 1.00 10.00 H new ATOM 0 HG11 VAL A 6 -1.571 1.138 -2.493 1.00 10.00 H new ATOM 0 HG12 VAL A 6 -1.324 0.204 -3.988 1.00 10.00 H new ATOM 0 HG13 VAL A 6 -0.784 1.898 -3.897 1.00 10.00 H new ATOM 0 HG21 VAL A 6 -3.252 2.966 -2.421 1.00 10.00 H new ATOM 0 HG22 VAL A 6 -2.631 3.779 -3.877 1.00 10.00 H new ATOM 0 HG23 VAL A 6 -4.332 3.262 -3.804 1.00 10.00 H new ATOM 99 N TYR A 7 -0.874 1.429 -6.655 1.00 10.00 N ATOM 100 CA TYR A 7 0.168 0.917 -7.518 1.00 10.00 C ATOM 101 C TYR A 7 1.487 1.530 -7.030 1.00 10.00 C ATOM 102 O TYR A 7 1.514 2.155 -5.972 1.00 10.00 O ATOM 103 CB TYR A 7 -0.147 1.420 -8.932 1.00 10.00 C ATOM 104 CG TYR A 7 -1.504 1.012 -9.491 1.00 10.00 C ATOM 105 CD1 TYR A 7 -1.753 -0.270 -10.025 1.00 10.00 C ATOM 106 CD2 TYR A 7 -2.584 1.886 -9.290 1.00 10.00 C ATOM 107 CE1 TYR A 7 -3.047 -0.634 -10.435 1.00 10.00 C ATOM 108 CE2 TYR A 7 -3.893 1.501 -9.608 1.00 10.00 C ATOM 109 CZ TYR A 7 -4.127 0.252 -10.214 1.00 10.00 C ATOM 110 OH TYR A 7 -5.391 -0.139 -10.565 1.00 10.00 O ATOM 0 H TYR A 7 -0.591 2.294 -6.195 1.00 10.00 H new ATOM 0 HA TYR A 7 0.234 -0.171 -7.511 1.00 10.00 H new ATOM 0 HB2 TYR A 7 -0.087 2.508 -8.932 1.00 10.00 H new ATOM 0 HB3 TYR A 7 0.628 1.058 -9.608 1.00 10.00 H new ATOM 0 HD1 TYR A 7 -0.942 -0.977 -10.119 1.00 10.00 H new ATOM 0 HD2 TYR A 7 -2.403 2.870 -8.884 1.00 10.00 H new ATOM 0 HE1 TYR A 7 -3.216 -1.586 -10.917 1.00 10.00 H new ATOM 0 HE2 TYR A 7 -4.720 2.160 -9.389 1.00 10.00 H new ATOM 0 HH TYR A 7 -6.026 0.576 -10.351 1.00 10.00 H new ATOM 120 N THR A 8 2.552 1.393 -7.801 1.00 10.00 N ATOM 121 CA THR A 8 3.856 1.982 -7.539 1.00 10.00 C ATOM 122 C THR A 8 4.355 2.695 -8.809 1.00 10.00 C ATOM 123 O THR A 8 3.753 2.537 -9.877 1.00 10.00 O ATOM 124 CB THR A 8 4.857 0.867 -7.119 1.00 10.00 C ATOM 125 OG1 THR A 8 4.550 -0.411 -7.688 1.00 10.00 O ATOM 126 CG2 THR A 8 4.927 0.688 -5.605 1.00 10.00 C ATOM 0 H THR A 8 2.532 0.846 -8.662 1.00 10.00 H new ATOM 0 HA THR A 8 3.778 2.707 -6.729 1.00 10.00 H new ATOM 0 HB THR A 8 5.816 1.213 -7.503 1.00 10.00 H new ATOM 0 HG1 THR A 8 5.147 -0.584 -8.446 1.00 10.00 H new ATOM 0 HG21 THR A 8 5.639 -0.101 -5.364 1.00 10.00 H new ATOM 0 HG22 THR A 8 5.250 1.621 -5.143 1.00 10.00 H new ATOM 0 HG23 THR A 8 3.942 0.416 -5.225 1.00 10.00 H new ATOM 134 N CYS A 9 5.461 3.439 -8.687 1.00 10.00 N ATOM 135 CA CYS A 9 6.244 4.017 -9.753 1.00 10.00 C ATOM 136 C CYS A 9 7.557 3.321 -9.458 1.00 10.00 C ATOM 137 O CYS A 9 8.206 3.678 -8.484 1.00 10.00 O ATOM 138 CB CYS A 9 6.479 5.517 -9.663 1.00 10.00 C ATOM 139 SG CYS A 9 7.729 5.998 -10.903 1.00 10.00 S ATOM 0 H CYS A 9 5.848 3.661 -7.770 1.00 10.00 H new ATOM 0 HA CYS A 9 5.774 3.893 -10.728 1.00 10.00 H new ATOM 0 HB2 CYS A 9 5.548 6.055 -9.839 1.00 10.00 H new ATOM 0 HB3 CYS A 9 6.818 5.786 -8.663 1.00 10.00 H new ATOM 0 HG CYS A 9 7.516 7.223 -11.281 1.00 10.00 H new ATOM 144 N ASN A 10 7.961 2.349 -10.264 1.00 10.00 N ATOM 145 CA ASN A 10 9.206 1.626 -10.086 1.00 10.00 C ATOM 146 C ASN A 10 10.414 2.550 -10.297 1.00 10.00 C ATOM 147 O ASN A 10 11.552 2.117 -10.115 1.00 10.00 O ATOM 148 CB ASN A 10 9.257 0.362 -10.944 1.00 10.00 C ATOM 149 CG ASN A 10 10.341 -0.573 -10.427 1.00 10.00 C ATOM 150 OD1 ASN A 10 10.437 -0.854 -9.239 1.00 10.00 O ATOM 151 ND2 ASN A 10 11.172 -1.109 -11.299 1.00 10.00 N ATOM 0 H ASN A 10 7.422 2.038 -11.072 1.00 10.00 H new ATOM 0 HA ASN A 10 9.254 1.282 -9.053 1.00 10.00 H new ATOM 0 HB2 ASN A 10 8.290 -0.141 -10.923 1.00 10.00 H new ATOM 0 HB3 ASN A 10 9.457 0.625 -11.983 1.00 10.00 H new ATOM 0 HD21 ASN A 10 11.894 -1.757 -10.984 1.00 10.00 H new ATOM 0 HD22 ASN A 10 11.093 -0.876 -12.289 1.00 10.00 H new ATOM 158 N GLU A 11 10.198 3.832 -10.620 1.00 10.00 N ATOM 159 CA GLU A 11 11.272 4.805 -10.661 1.00 10.00 C ATOM 160 C GLU A 11 11.358 5.623 -9.374 1.00 10.00 C ATOM 161 O GLU A 11 12.463 6.020 -9.016 1.00 10.00 O ATOM 162 CB GLU A 11 11.228 5.694 -11.887 1.00 10.00 C ATOM 163 CG GLU A 11 12.324 5.251 -12.877 1.00 10.00 C ATOM 164 CD GLU A 11 13.737 5.466 -12.296 1.00 10.00 C ATOM 165 OE1 GLU A 11 14.212 4.602 -11.519 1.00 10.00 O ATOM 166 OE2 GLU A 11 14.277 6.553 -12.581 1.00 10.00 O ATOM 0 H GLU A 11 9.281 4.210 -10.856 1.00 10.00 H new ATOM 0 HA GLU A 11 12.191 4.224 -10.740 1.00 10.00 H new ATOM 0 HB2 GLU A 11 10.248 5.632 -12.360 1.00 10.00 H new ATOM 0 HB3 GLU A 11 11.379 6.735 -11.601 1.00 10.00 H new ATOM 0 HG2 GLU A 11 12.188 4.198 -13.123 1.00 10.00 H new ATOM 0 HG3 GLU A 11 12.223 5.811 -13.806 1.00 10.00 H new ATOM 173 N CYS A 12 10.252 5.771 -8.644 1.00 10.00 N ATOM 174 CA CYS A 12 10.258 6.420 -7.335 1.00 10.00 C ATOM 175 C CYS A 12 10.349 5.357 -6.246 1.00 10.00 C ATOM 176 O CYS A 12 10.753 5.645 -5.136 1.00 10.00 O ATOM 177 CB CYS A 12 8.988 7.275 -7.154 1.00 10.00 C ATOM 178 SG CYS A 12 8.742 8.473 -8.501 1.00 10.00 S ATOM 0 H CYS A 12 9.332 5.446 -8.942 1.00 10.00 H new ATOM 0 HA CYS A 12 11.122 7.080 -7.263 1.00 10.00 H new ATOM 0 HB2 CYS A 12 8.120 6.619 -7.095 1.00 10.00 H new ATOM 0 HB3 CYS A 12 9.048 7.809 -6.206 1.00 10.00 H new ATOM 0 HG CYS A 12 8.373 7.845 -9.578 1.00 10.00 H new ATOM 183 N LYS A 13 9.934 4.123 -6.553 1.00 10.00 N ATOM 184 CA LYS A 13 9.752 2.986 -5.652 1.00 10.00 C ATOM 185 C LYS A 13 8.936 3.429 -4.444 1.00 10.00 C ATOM 186 O LYS A 13 9.201 3.083 -3.294 1.00 10.00 O ATOM 187 CB LYS A 13 11.077 2.273 -5.353 1.00 10.00 C ATOM 188 CG LYS A 13 11.510 1.415 -6.556 1.00 10.00 C ATOM 189 CD LYS A 13 12.794 1.824 -7.269 1.00 10.00 C ATOM 190 CE LYS A 13 12.825 3.284 -7.732 1.00 10.00 C ATOM 191 NZ LYS A 13 13.739 3.503 -8.874 1.00 10.00 N ATOM 0 H LYS A 13 9.699 3.877 -7.515 1.00 10.00 H new ATOM 0 HA LYS A 13 9.165 2.204 -6.134 1.00 10.00 H new ATOM 0 HB2 LYS A 13 11.849 3.008 -5.126 1.00 10.00 H new ATOM 0 HB3 LYS A 13 10.967 1.643 -4.470 1.00 10.00 H new ATOM 0 HG2 LYS A 13 11.624 0.386 -6.215 1.00 10.00 H new ATOM 0 HG3 LYS A 13 10.700 1.421 -7.286 1.00 10.00 H new ATOM 0 HD2 LYS A 13 13.637 1.650 -6.601 1.00 10.00 H new ATOM 0 HD3 LYS A 13 12.935 1.178 -8.135 1.00 10.00 H new ATOM 0 HE2 LYS A 13 11.818 3.593 -8.014 1.00 10.00 H new ATOM 0 HE3 LYS A 13 13.132 3.918 -6.900 1.00 10.00 H new ATOM 0 HZ1 LYS A 13 13.708 4.503 -9.157 1.00 10.00 H new ATOM 0 HZ2 LYS A 13 14.709 3.252 -8.595 1.00 10.00 H new ATOM 0 HZ3 LYS A 13 13.444 2.908 -9.674 1.00 10.00 H new ATOM 205 N HIS A 14 7.882 4.168 -4.801 1.00 10.00 N ATOM 206 CA HIS A 14 6.844 4.721 -3.963 1.00 10.00 C ATOM 207 C HIS A 14 5.517 4.419 -4.645 1.00 10.00 C ATOM 208 O HIS A 14 5.461 4.046 -5.830 1.00 10.00 O ATOM 209 CB HIS A 14 7.046 6.227 -3.749 1.00 10.00 C ATOM 210 CG HIS A 14 8.015 6.511 -2.624 1.00 10.00 C ATOM 211 ND1 HIS A 14 7.814 6.131 -1.297 1.00 10.00 N ATOM 212 CD2 HIS A 14 9.233 7.115 -2.747 1.00 10.00 C ATOM 213 CE1 HIS A 14 8.929 6.506 -0.643 1.00 10.00 C ATOM 214 NE2 HIS A 14 9.795 7.106 -1.493 1.00 10.00 N ATOM 0 H HIS A 14 7.731 4.410 -5.780 1.00 10.00 H new ATOM 0 HA HIS A 14 6.868 4.274 -2.969 1.00 10.00 H new ATOM 0 HB2 HIS A 14 7.416 6.678 -4.670 1.00 10.00 H new ATOM 0 HB3 HIS A 14 6.086 6.694 -3.528 1.00 10.00 H new ATOM 0 HD2 HIS A 14 9.668 7.519 -3.649 1.00 10.00 H new ATOM 0 HE1 HIS A 14 9.107 6.350 0.411 1.00 10.00 H new ATOM 0 HE2 HIS A 14 10.708 7.486 -1.245 1.00 10.00 H new ATOM 222 N HIS A 15 4.459 4.565 -3.851 1.00 10.00 N ATOM 223 CA HIS A 15 3.090 4.318 -4.254 1.00 10.00 C ATOM 224 C HIS A 15 2.583 5.420 -5.180 1.00 10.00 C ATOM 225 O HIS A 15 3.042 6.560 -5.118 1.00 10.00 O ATOM 226 CB HIS A 15 2.199 4.122 -3.004 1.00 10.00 C ATOM 227 CG HIS A 15 0.959 4.995 -2.980 1.00 10.00 C ATOM 228 ND1 HIS A 15 -0.189 4.747 -3.667 1.00 10.00 N flip ATOM 229 CD2 HIS A 15 0.849 6.249 -2.378 1.00 10.00 C flip ATOM 230 CE1 HIS A 15 -0.991 5.860 -3.518 1.00 10.00 C flip ATOM 231 NE2 HIS A 15 -0.337 6.742 -2.748 1.00 10.00 N flip ATOM 0 H HIS A 15 4.541 4.868 -2.881 1.00 10.00 H new ATOM 0 HA HIS A 15 3.045 3.395 -4.832 1.00 10.00 H new ATOM 0 HB2 HIS A 15 1.895 3.077 -2.949 1.00 10.00 H new ATOM 0 HB3 HIS A 15 2.792 4.328 -2.113 1.00 10.00 H new ATOM 0 HD2 HIS A 15 1.578 6.727 -1.740 1.00 10.00 H new ATOM 0 HE1 HIS A 15 -1.973 5.997 -3.946 1.00 10.00 H new ATOM 0 HE2 HIS A 15 -0.694 7.660 -2.482 1.00 10.00 H new ATOM 239 N VAL A 16 1.600 5.076 -6.019 1.00 10.00 N ATOM 240 CA VAL A 16 0.885 5.957 -6.932 1.00 10.00 C ATOM 241 C VAL A 16 -0.540 5.377 -7.046 1.00 10.00 C ATOM 242 O VAL A 16 -0.751 4.201 -6.741 1.00 10.00 O ATOM 243 CB VAL A 16 1.623 6.025 -8.301 1.00 10.00 C ATOM 244 CG1 VAL A 16 3.128 6.318 -8.194 1.00 10.00 C ATOM 245 CG2 VAL A 16 1.458 4.741 -9.118 1.00 10.00 C ATOM 0 H VAL A 16 1.266 4.114 -6.078 1.00 10.00 H new ATOM 0 HA VAL A 16 0.840 6.985 -6.574 1.00 10.00 H new ATOM 0 HB VAL A 16 1.141 6.863 -8.804 1.00 10.00 H new ATOM 0 HG11 VAL A 16 3.565 6.348 -9.192 1.00 10.00 H new ATOM 0 HG12 VAL A 16 3.277 7.280 -7.703 1.00 10.00 H new ATOM 0 HG13 VAL A 16 3.611 5.534 -7.610 1.00 10.00 H new ATOM 0 HG21 VAL A 16 1.991 4.840 -10.063 1.00 10.00 H new ATOM 0 HG22 VAL A 16 1.865 3.899 -8.558 1.00 10.00 H new ATOM 0 HG23 VAL A 16 0.400 4.568 -9.315 1.00 10.00 H new ATOM 255 N GLU A 17 -1.537 6.141 -7.500 1.00 10.00 N ATOM 256 CA GLU A 17 -2.917 5.660 -7.667 1.00 10.00 C ATOM 257 C GLU A 17 -3.236 5.369 -9.149 1.00 10.00 C ATOM 258 O GLU A 17 -4.160 4.638 -9.468 1.00 10.00 O ATOM 259 CB GLU A 17 -3.904 6.676 -7.028 1.00 10.00 C ATOM 260 CG GLU A 17 -3.567 8.168 -7.184 1.00 10.00 C ATOM 261 CD GLU A 17 -3.289 8.514 -8.631 1.00 10.00 C ATOM 262 OE1 GLU A 17 -4.268 8.656 -9.390 1.00 10.00 O ATOM 263 OE2 GLU A 17 -2.092 8.503 -9.003 1.00 10.00 O ATOM 0 H GLU A 17 -1.412 7.118 -7.765 1.00 10.00 H new ATOM 0 HA GLU A 17 -3.033 4.710 -7.145 1.00 10.00 H new ATOM 0 HB2 GLU A 17 -4.891 6.505 -7.457 1.00 10.00 H new ATOM 0 HB3 GLU A 17 -3.976 6.454 -5.963 1.00 10.00 H new ATOM 0 HG2 GLU A 17 -4.396 8.772 -6.815 1.00 10.00 H new ATOM 0 HG3 GLU A 17 -2.697 8.414 -6.574 1.00 10.00 H new ATOM 270 N THR A 18 -2.425 5.909 -10.036 1.00 10.00 N ATOM 271 CA THR A 18 -2.480 5.799 -11.484 1.00 10.00 C ATOM 272 C THR A 18 -1.033 5.561 -11.936 1.00 10.00 C ATOM 273 O THR A 18 -0.104 6.195 -11.433 1.00 10.00 O ATOM 274 CB THR A 18 -3.052 7.136 -11.997 1.00 10.00 C ATOM 275 OG1 THR A 18 -4.381 7.291 -11.544 1.00 10.00 O ATOM 276 CG2 THR A 18 -3.045 7.314 -13.514 1.00 10.00 C ATOM 0 H THR A 18 -1.640 6.488 -9.737 1.00 10.00 H new ATOM 0 HA THR A 18 -3.106 4.991 -11.863 1.00 10.00 H new ATOM 0 HB THR A 18 -2.382 7.896 -11.594 1.00 10.00 H new ATOM 0 HG1 THR A 18 -4.382 7.783 -10.697 1.00 10.00 H new ATOM 0 HG21 THR A 18 -3.468 8.286 -13.768 1.00 10.00 H new ATOM 0 HG22 THR A 18 -2.021 7.256 -13.882 1.00 10.00 H new ATOM 0 HG23 THR A 18 -3.642 6.527 -13.975 1.00 10.00 H new ATOM 284 N ARG A 19 -0.798 4.634 -12.866 1.00 10.00 N ATOM 285 CA ARG A 19 0.547 4.320 -13.358 1.00 10.00 C ATOM 286 C ARG A 19 0.505 3.889 -14.810 1.00 10.00 C ATOM 287 O ARG A 19 -0.511 3.441 -15.337 1.00 10.00 O ATOM 288 CB ARG A 19 1.230 3.182 -12.543 1.00 10.00 C ATOM 289 CG ARG A 19 0.683 1.776 -12.861 1.00 10.00 C ATOM 290 CD ARG A 19 1.412 0.597 -12.218 1.00 10.00 C ATOM 291 NE ARG A 19 0.515 -0.575 -12.134 1.00 10.00 N ATOM 292 CZ ARG A 19 0.819 -1.851 -12.406 1.00 10.00 C ATOM 293 NH1 ARG A 19 2.073 -2.266 -12.489 1.00 10.00 N ATOM 294 NH2 ARG A 19 -0.154 -2.720 -12.669 1.00 10.00 N ATOM 0 H ARG A 19 -1.535 4.078 -13.301 1.00 10.00 H new ATOM 0 HA ARG A 19 1.126 5.236 -13.244 1.00 10.00 H new ATOM 0 HB2 ARG A 19 2.302 3.198 -12.741 1.00 10.00 H new ATOM 0 HB3 ARG A 19 1.100 3.381 -11.479 1.00 10.00 H new ATOM 0 HG2 ARG A 19 -0.362 1.739 -12.553 1.00 10.00 H new ATOM 0 HG3 ARG A 19 0.702 1.640 -13.942 1.00 10.00 H new ATOM 0 HD2 ARG A 19 2.297 0.345 -12.802 1.00 10.00 H new ATOM 0 HD3 ARG A 19 1.756 0.873 -11.221 1.00 10.00 H new ATOM 0 HE ARG A 19 -0.443 -0.392 -11.835 1.00 10.00 H new ATOM 0 HH11 ARG A 19 2.839 -1.608 -12.344 1.00 10.00 H new ATOM 0 HH12 ARG A 19 2.274 -3.244 -12.698 1.00 10.00 H new ATOM 0 HH21 ARG A 19 -1.127 -2.414 -12.663 1.00 10.00 H new ATOM 0 HH22 ARG A 19 0.073 -3.692 -12.877 1.00 10.00 H new ATOM 308 N TRP A 20 1.705 3.879 -15.372 1.00 10.00 N ATOM 309 CA TRP A 20 2.066 3.296 -16.642 1.00 10.00 C ATOM 310 C TRP A 20 2.709 2.009 -16.189 1.00 10.00 C ATOM 311 O TRP A 20 3.438 2.017 -15.186 1.00 10.00 O ATOM 312 CB TRP A 20 2.995 4.264 -17.377 1.00 10.00 C ATOM 313 CG TRP A 20 2.261 5.508 -17.747 1.00 10.00 C ATOM 314 CD1 TRP A 20 2.074 6.573 -16.935 1.00 10.00 C ATOM 315 CD2 TRP A 20 1.457 5.765 -18.944 1.00 10.00 C ATOM 316 NE1 TRP A 20 1.170 7.427 -17.517 1.00 10.00 N ATOM 317 CE2 TRP A 20 0.723 6.968 -18.744 1.00 10.00 C ATOM 318 CE3 TRP A 20 1.229 5.073 -20.155 1.00 10.00 C ATOM 319 CZ2 TRP A 20 -0.247 7.423 -19.637 1.00 10.00 C ATOM 320 CZ3 TRP A 20 0.304 5.555 -21.096 1.00 10.00 C ATOM 321 CH2 TRP A 20 -0.443 6.721 -20.838 1.00 10.00 C ATOM 0 H TRP A 20 2.506 4.312 -14.912 1.00 10.00 H new ATOM 0 HA TRP A 20 1.265 3.109 -17.357 1.00 10.00 H new ATOM 0 HB2 TRP A 20 3.847 4.511 -16.744 1.00 10.00 H new ATOM 0 HB3 TRP A 20 3.391 3.788 -18.274 1.00 10.00 H new ATOM 0 HD1 TRP A 20 2.558 6.727 -15.982 1.00 10.00 H new ATOM 0 HE1 TRP A 20 0.862 8.302 -17.093 1.00 10.00 H new ATOM 0 HE3 TRP A 20 1.773 4.162 -20.359 1.00 10.00 H new ATOM 0 HZ2 TRP A 20 -0.837 8.299 -19.409 1.00 10.00 H new ATOM 0 HZ3 TRP A 20 0.164 5.026 -22.027 1.00 10.00 H new ATOM 0 HH2 TRP A 20 -1.164 7.074 -21.561 1.00 10.00 H new ATOM 332 N HIS A 21 2.436 0.895 -16.848 1.00 10.00 N ATOM 333 CA HIS A 21 2.923 -0.390 -16.392 1.00 10.00 C ATOM 334 C HIS A 21 3.463 -1.140 -17.587 1.00 10.00 C ATOM 335 O HIS A 21 2.743 -1.371 -18.549 1.00 10.00 O ATOM 336 CB HIS A 21 1.781 -1.127 -15.676 1.00 10.00 C ATOM 337 CG HIS A 21 1.802 -2.647 -15.662 1.00 10.00 C ATOM 338 ND1 HIS A 21 0.673 -3.459 -15.473 1.00 10.00 N ATOM 339 CD2 HIS A 21 2.883 -3.450 -15.802 1.00 10.00 C ATOM 340 CE1 HIS A 21 1.121 -4.727 -15.494 1.00 10.00 C ATOM 341 NE2 HIS A 21 2.444 -4.749 -15.720 1.00 10.00 N ATOM 0 H HIS A 21 1.879 0.858 -17.701 1.00 10.00 H new ATOM 0 HA HIS A 21 3.735 -0.290 -15.672 1.00 10.00 H new ATOM 0 HB2 HIS A 21 1.762 -0.785 -14.641 1.00 10.00 H new ATOM 0 HB3 HIS A 21 0.843 -0.812 -16.133 1.00 10.00 H new ATOM 0 HD2 HIS A 21 3.903 -3.128 -15.951 1.00 10.00 H new ATOM 0 HE1 HIS A 21 0.505 -5.602 -15.350 1.00 10.00 H new ATOM 0 HE2 HIS A 21 3.022 -5.584 -15.814 1.00 10.00 H new ATOM 349 N CYS A 22 4.734 -1.508 -17.538 1.00 10.00 N ATOM 350 CA CYS A 22 5.413 -2.268 -18.543 1.00 10.00 C ATOM 351 C CYS A 22 4.942 -3.713 -18.550 1.00 10.00 C ATOM 352 O CYS A 22 5.101 -4.429 -17.569 1.00 10.00 O ATOM 353 CB CYS A 22 6.904 -2.165 -18.239 1.00 10.00 C ATOM 354 SG CYS A 22 7.646 -0.996 -19.373 1.00 10.00 S ATOM 0 H CYS A 22 5.338 -1.266 -16.752 1.00 10.00 H new ATOM 0 HA CYS A 22 5.199 -1.877 -19.538 1.00 10.00 H new ATOM 0 HB2 CYS A 22 7.058 -1.841 -17.210 1.00 10.00 H new ATOM 0 HB3 CYS A 22 7.378 -3.141 -18.340 1.00 10.00 H new ATOM 0 HG CYS A 22 8.197 -0.029 -18.701 1.00 10.00 H new ATOM 359 N THR A 23 4.413 -4.146 -19.691 1.00 10.00 N ATOM 360 CA THR A 23 3.968 -5.540 -19.895 1.00 10.00 C ATOM 361 C THR A 23 4.984 -6.382 -20.686 1.00 10.00 C ATOM 362 O THR A 23 4.673 -7.437 -21.239 1.00 10.00 O ATOM 363 CB THR A 23 2.521 -5.585 -20.413 1.00 10.00 C ATOM 364 OG1 THR A 23 2.277 -4.699 -21.475 1.00 10.00 O ATOM 365 CG2 THR A 23 1.597 -5.089 -19.299 1.00 10.00 C ATOM 0 H THR A 23 4.277 -3.548 -20.506 1.00 10.00 H new ATOM 0 HA THR A 23 3.940 -6.039 -18.926 1.00 10.00 H new ATOM 0 HB THR A 23 2.350 -6.612 -20.735 1.00 10.00 H new ATOM 0 HG1 THR A 23 3.130 -4.390 -21.845 1.00 10.00 H new ATOM 0 HG21 THR A 23 0.564 -5.113 -19.646 1.00 10.00 H new ATOM 0 HG22 THR A 23 1.702 -5.733 -18.426 1.00 10.00 H new ATOM 0 HG23 THR A 23 1.866 -4.067 -19.031 1.00 10.00 H new ATOM 373 N VAL A 24 6.192 -5.850 -20.742 1.00 10.00 N ATOM 374 CA VAL A 24 7.442 -6.252 -21.309 1.00 10.00 C ATOM 375 C VAL A 24 8.320 -6.694 -20.143 1.00 10.00 C ATOM 376 O VAL A 24 8.758 -7.847 -20.095 1.00 10.00 O ATOM 377 CB VAL A 24 7.973 -4.964 -21.988 1.00 10.00 C ATOM 378 CG1 VAL A 24 7.718 -3.644 -21.233 1.00 10.00 C ATOM 379 CG2 VAL A 24 9.434 -5.081 -22.427 1.00 10.00 C ATOM 0 H VAL A 24 6.323 -4.943 -20.294 1.00 10.00 H new ATOM 0 HA VAL A 24 7.398 -7.070 -22.028 1.00 10.00 H new ATOM 0 HB VAL A 24 7.351 -4.892 -22.880 1.00 10.00 H new ATOM 0 HG11 VAL A 24 8.133 -2.813 -21.803 1.00 10.00 H new ATOM 0 HG12 VAL A 24 6.645 -3.498 -21.108 1.00 10.00 H new ATOM 0 HG13 VAL A 24 8.195 -3.687 -20.254 1.00 10.00 H new ATOM 0 HG21 VAL A 24 9.749 -4.149 -22.896 1.00 10.00 H new ATOM 0 HG22 VAL A 24 10.060 -5.280 -21.557 1.00 10.00 H new ATOM 0 HG23 VAL A 24 9.535 -5.898 -23.141 1.00 10.00 H new ATOM 389 N CYS A 25 8.557 -5.764 -19.208 1.00 10.00 N ATOM 390 CA CYS A 25 9.283 -5.959 -17.974 1.00 10.00 C ATOM 391 C CYS A 25 8.362 -6.729 -17.019 1.00 10.00 C ATOM 392 O CYS A 25 7.145 -6.837 -17.231 1.00 10.00 O ATOM 393 CB CYS A 25 9.633 -4.593 -17.361 1.00 10.00 C ATOM 394 SG CYS A 25 10.348 -3.350 -18.499 1.00 10.00 S ATOM 0 H CYS A 25 8.223 -4.806 -19.311 1.00 10.00 H new ATOM 0 HA CYS A 25 10.207 -6.509 -18.151 1.00 10.00 H new ATOM 0 HB2 CYS A 25 8.728 -4.174 -16.922 1.00 10.00 H new ATOM 0 HB3 CYS A 25 10.338 -4.755 -16.545 1.00 10.00 H new ATOM 0 HG CYS A 25 9.430 -2.495 -18.840 1.00 10.00 H new ATOM 399 N GLU A 26 8.918 -7.186 -15.903 1.00 10.00 N ATOM 400 CA GLU A 26 8.174 -7.860 -14.855 1.00 10.00 C ATOM 401 C GLU A 26 7.469 -6.822 -13.977 1.00 10.00 C ATOM 402 O GLU A 26 8.045 -6.302 -13.023 1.00 10.00 O ATOM 403 CB GLU A 26 9.075 -8.767 -14.014 1.00 10.00 C ATOM 404 CG GLU A 26 9.060 -10.185 -14.590 1.00 10.00 C ATOM 405 CD GLU A 26 9.940 -11.128 -13.755 1.00 10.00 C ATOM 406 OE1 GLU A 26 11.168 -11.144 -14.003 1.00 10.00 O ATOM 407 OE2 GLU A 26 9.345 -11.837 -12.907 1.00 10.00 O ATOM 0 H GLU A 26 9.914 -7.095 -15.701 1.00 10.00 H new ATOM 0 HA GLU A 26 7.426 -8.501 -15.322 1.00 10.00 H new ATOM 0 HB2 GLU A 26 10.093 -8.378 -14.006 1.00 10.00 H new ATOM 0 HB3 GLU A 26 8.731 -8.780 -12.980 1.00 10.00 H new ATOM 0 HG2 GLU A 26 8.037 -10.561 -14.613 1.00 10.00 H new ATOM 0 HG3 GLU A 26 9.416 -10.167 -15.620 1.00 10.00 H new ATOM 414 N ASP A 27 6.221 -6.516 -14.345 1.00 10.00 N ATOM 415 CA ASP A 27 5.316 -5.597 -13.649 1.00 10.00 C ATOM 416 C ASP A 27 5.936 -4.269 -13.230 1.00 10.00 C ATOM 417 O ASP A 27 5.573 -3.671 -12.221 1.00 10.00 O ATOM 418 CB ASP A 27 4.600 -6.341 -12.509 1.00 10.00 C ATOM 419 CG ASP A 27 3.455 -5.528 -11.878 1.00 10.00 C ATOM 420 OD1 ASP A 27 2.594 -4.959 -12.600 1.00 10.00 O ATOM 421 OD2 ASP A 27 3.393 -5.469 -10.636 1.00 10.00 O ATOM 0 H ASP A 27 5.794 -6.923 -15.177 1.00 10.00 H new ATOM 0 HA ASP A 27 4.568 -5.276 -14.374 1.00 10.00 H new ATOM 0 HB2 ASP A 27 4.202 -7.281 -12.891 1.00 10.00 H new ATOM 0 HB3 ASP A 27 5.326 -6.593 -11.736 1.00 10.00 H new ATOM 426 N TYR A 28 6.896 -3.796 -14.027 1.00 10.00 N ATOM 427 CA TYR A 28 7.589 -2.534 -13.833 1.00 10.00 C ATOM 428 C TYR A 28 6.543 -1.432 -14.008 1.00 10.00 C ATOM 429 O TYR A 28 5.646 -1.545 -14.851 1.00 10.00 O ATOM 430 CB TYR A 28 8.766 -2.435 -14.816 1.00 10.00 C ATOM 431 CG TYR A 28 9.667 -1.216 -14.723 1.00 10.00 C ATOM 432 CD1 TYR A 28 9.227 0.040 -15.195 1.00 10.00 C ATOM 433 CD2 TYR A 28 10.988 -1.352 -14.255 1.00 10.00 C ATOM 434 CE1 TYR A 28 10.086 1.151 -15.172 1.00 10.00 C ATOM 435 CE2 TYR A 28 11.845 -0.233 -14.211 1.00 10.00 C ATOM 436 CZ TYR A 28 11.399 1.026 -14.671 1.00 10.00 C ATOM 437 OH TYR A 28 12.251 2.086 -14.704 1.00 10.00 O ATOM 0 H TYR A 28 7.219 -4.303 -14.851 1.00 10.00 H new ATOM 0 HA TYR A 28 8.031 -2.440 -12.841 1.00 10.00 H new ATOM 0 HB2 TYR A 28 9.387 -3.321 -14.685 1.00 10.00 H new ATOM 0 HB3 TYR A 28 8.362 -2.476 -15.827 1.00 10.00 H new ATOM 0 HD1 TYR A 28 8.222 0.147 -15.577 1.00 10.00 H new ATOM 0 HD2 TYR A 28 11.346 -2.317 -13.928 1.00 10.00 H new ATOM 0 HE1 TYR A 28 9.740 2.106 -15.540 1.00 10.00 H new ATOM 0 HE2 TYR A 28 12.848 -0.339 -13.824 1.00 10.00 H new ATOM 0 HH TYR A 28 13.113 1.825 -14.318 1.00 10.00 H new ATOM 447 N ASP A 29 6.676 -0.359 -13.237 1.00 10.00 N ATOM 448 CA ASP A 29 5.710 0.715 -13.218 1.00 10.00 C ATOM 449 C ASP A 29 6.381 2.064 -13.347 1.00 10.00 C ATOM 450 O ASP A 29 7.548 2.183 -12.985 1.00 10.00 O ATOM 451 CB ASP A 29 4.994 0.853 -11.868 1.00 10.00 C ATOM 452 CG ASP A 29 4.845 -0.338 -10.952 1.00 10.00 C ATOM 453 OD1 ASP A 29 5.712 -0.550 -10.078 1.00 10.00 O ATOM 454 OD2 ASP A 29 3.762 -0.945 -10.932 1.00 10.00 O ATOM 0 H ASP A 29 7.465 -0.216 -12.606 1.00 10.00 H new ATOM 0 HA ASP A 29 5.034 0.465 -14.036 1.00 10.00 H new ATOM 0 HB2 ASP A 29 5.515 1.628 -11.306 1.00 10.00 H new ATOM 0 HB3 ASP A 29 3.991 1.228 -12.073 1.00 10.00 H new ATOM 459 N LEU A 30 5.626 3.090 -13.740 1.00 10.00 N ATOM 460 CA LEU A 30 6.050 4.464 -13.701 1.00 10.00 C ATOM 461 C LEU A 30 4.866 5.384 -13.404 1.00 10.00 C ATOM 462 O LEU A 30 3.812 5.245 -14.055 1.00 10.00 O ATOM 463 CB LEU A 30 6.621 4.904 -15.052 1.00 10.00 C ATOM 464 CG LEU A 30 7.973 4.279 -15.421 1.00 10.00 C ATOM 465 CD1 LEU A 30 8.465 4.859 -16.750 1.00 10.00 C ATOM 466 CD2 LEU A 30 9.072 4.580 -14.413 1.00 10.00 C ATOM 0 H LEU A 30 4.680 2.971 -14.102 1.00 10.00 H new ATOM 0 HA LEU A 30 6.809 4.536 -12.922 1.00 10.00 H new ATOM 0 HB2 LEU A 30 5.900 4.658 -15.831 1.00 10.00 H new ATOM 0 HB3 LEU A 30 6.729 5.989 -15.048 1.00 10.00 H new ATOM 0 HG LEU A 30 7.795 3.204 -15.459 1.00 10.00 H new ATOM 0 HD11 LEU A 30 9.425 4.413 -17.008 1.00 10.00 H new ATOM 0 HD12 LEU A 30 7.740 4.639 -17.534 1.00 10.00 H new ATOM 0 HD13 LEU A 30 8.581 5.939 -16.655 1.00 10.00 H new ATOM 0 HD21 LEU A 30 10.000 4.108 -14.735 1.00 10.00 H new ATOM 0 HD22 LEU A 30 9.218 5.658 -14.344 1.00 10.00 H new ATOM 0 HD23 LEU A 30 8.787 4.190 -13.436 1.00 10.00 H new ATOM 478 N CYS A 31 5.073 6.356 -12.501 1.00 10.00 N ATOM 479 CA CYS A 31 4.116 7.422 -12.304 1.00 10.00 C ATOM 480 C CYS A 31 4.129 8.237 -13.594 1.00 10.00 C ATOM 481 O CYS A 31 4.998 8.125 -14.459 1.00 10.00 O ATOM 482 CB CYS A 31 4.484 8.307 -11.104 1.00 10.00 C ATOM 483 SG CYS A 31 6.057 9.226 -11.244 1.00 10.00 S ATOM 0 H CYS A 31 5.898 6.413 -11.903 1.00 10.00 H new ATOM 0 HA CYS A 31 3.128 7.017 -12.087 1.00 10.00 H new ATOM 0 HB2 CYS A 31 3.679 9.025 -10.946 1.00 10.00 H new ATOM 0 HB3 CYS A 31 4.530 7.679 -10.214 1.00 10.00 H new ATOM 0 HG CYS A 31 6.841 8.896 -10.261 1.00 10.00 H new ATOM 488 N ILE A 32 3.131 9.102 -13.711 1.00 10.00 N ATOM 489 CA ILE A 32 2.912 9.906 -14.895 1.00 10.00 C ATOM 490 C ILE A 32 4.123 10.768 -15.213 1.00 10.00 C ATOM 491 O ILE A 32 4.551 10.823 -16.361 1.00 10.00 O ATOM 492 CB ILE A 32 1.630 10.734 -14.699 1.00 10.00 C ATOM 493 CG1 ILE A 32 0.446 9.941 -14.111 1.00 10.00 C ATOM 494 CG2 ILE A 32 1.299 11.400 -16.040 1.00 10.00 C ATOM 495 CD1 ILE A 32 0.168 8.586 -14.763 1.00 10.00 C ATOM 0 H ILE A 32 2.444 9.264 -12.974 1.00 10.00 H new ATOM 0 HA ILE A 32 2.777 9.259 -15.761 1.00 10.00 H new ATOM 0 HB ILE A 32 1.815 11.492 -13.938 1.00 10.00 H new ATOM 0 HG12 ILE A 32 0.631 9.782 -13.049 1.00 10.00 H new ATOM 0 HG13 ILE A 32 -0.453 10.553 -14.190 1.00 10.00 H new ATOM 0 HG21 ILE A 32 0.393 11.997 -15.936 1.00 10.00 H new ATOM 0 HG22 ILE A 32 2.125 12.045 -16.340 1.00 10.00 H new ATOM 0 HG23 ILE A 32 1.143 10.633 -16.799 1.00 10.00 H new ATOM 0 HD11 ILE A 32 -0.684 8.114 -14.273 1.00 10.00 H new ATOM 0 HD12 ILE A 32 -0.055 8.730 -15.820 1.00 10.00 H new ATOM 0 HD13 ILE A 32 1.045 7.947 -14.661 1.00 10.00 H new ATOM 507 N ASN A 33 4.662 11.439 -14.206 1.00 10.00 N ATOM 508 CA ASN A 33 5.806 12.329 -14.334 1.00 10.00 C ATOM 509 C ASN A 33 7.067 11.581 -14.736 1.00 10.00 C ATOM 510 O ASN A 33 7.813 12.075 -15.589 1.00 10.00 O ATOM 511 CB ASN A 33 6.000 13.063 -12.986 1.00 10.00 C ATOM 512 CG ASN A 33 7.430 13.573 -12.778 1.00 10.00 C ATOM 513 OD1 ASN A 33 7.770 14.661 -13.217 1.00 10.00 O ATOM 514 ND2 ASN A 33 8.287 12.815 -12.103 1.00 10.00 N ATOM 0 H ASN A 33 4.306 11.378 -13.252 1.00 10.00 H new ATOM 0 HA ASN A 33 5.613 13.049 -15.129 1.00 10.00 H new ATOM 0 HB2 ASN A 33 5.310 13.905 -12.935 1.00 10.00 H new ATOM 0 HB3 ASN A 33 5.740 12.388 -12.171 1.00 10.00 H new ATOM 0 HD21 ASN A 33 9.241 13.140 -11.946 1.00 10.00 H new ATOM 0 HD22 ASN A 33 7.991 11.908 -11.741 1.00 10.00 H new ATOM 521 N CYS A 34 7.294 10.382 -14.192 1.00 10.00 N ATOM 522 CA CYS A 34 8.432 9.564 -14.575 1.00 10.00 C ATOM 523 C CYS A 34 8.230 9.045 -15.988 1.00 10.00 C ATOM 524 O CYS A 34 9.143 9.136 -16.805 1.00 10.00 O ATOM 525 CB CYS A 34 8.659 8.434 -13.564 1.00 10.00 C ATOM 526 SG CYS A 34 9.567 9.080 -12.142 1.00 10.00 S ATOM 0 H CYS A 34 6.696 9.960 -13.481 1.00 10.00 H new ATOM 0 HA CYS A 34 9.337 10.172 -14.566 1.00 10.00 H new ATOM 0 HB2 CYS A 34 7.703 8.020 -13.243 1.00 10.00 H new ATOM 0 HB3 CYS A 34 9.218 7.622 -14.028 1.00 10.00 H new ATOM 0 HG CYS A 34 8.727 9.435 -11.215 1.00 10.00 H new ATOM 531 N TYR A 35 7.051 8.545 -16.333 1.00 10.00 N ATOM 532 CA TYR A 35 6.800 8.076 -17.688 1.00 10.00 C ATOM 533 C TYR A 35 7.092 9.207 -18.696 1.00 10.00 C ATOM 534 O TYR A 35 7.779 8.961 -19.682 1.00 10.00 O ATOM 535 CB TYR A 35 5.362 7.560 -17.812 1.00 10.00 C ATOM 536 CG TYR A 35 5.055 7.025 -19.198 1.00 10.00 C ATOM 537 CD1 TYR A 35 5.848 5.987 -19.727 1.00 10.00 C ATOM 538 CD2 TYR A 35 4.019 7.573 -19.972 1.00 10.00 C ATOM 539 CE1 TYR A 35 5.620 5.510 -21.026 1.00 10.00 C ATOM 540 CE2 TYR A 35 3.767 7.084 -21.261 1.00 10.00 C ATOM 541 CZ TYR A 35 4.565 6.044 -21.797 1.00 10.00 C ATOM 542 OH TYR A 35 4.365 5.582 -23.060 1.00 10.00 O ATOM 0 H TYR A 35 6.258 8.454 -15.698 1.00 10.00 H new ATOM 0 HA TYR A 35 7.467 7.245 -17.916 1.00 10.00 H new ATOM 0 HB2 TYR A 35 5.197 6.772 -17.077 1.00 10.00 H new ATOM 0 HB3 TYR A 35 4.668 8.367 -17.575 1.00 10.00 H new ATOM 0 HD1 TYR A 35 6.637 5.556 -19.128 1.00 10.00 H new ATOM 0 HD2 TYR A 35 3.415 8.374 -19.573 1.00 10.00 H new ATOM 0 HE1 TYR A 35 6.251 4.735 -21.436 1.00 10.00 H new ATOM 0 HE2 TYR A 35 2.962 7.502 -21.847 1.00 10.00 H new ATOM 0 HH TYR A 35 3.601 6.047 -23.461 1.00 10.00 H new ATOM 552 N ASN A 36 6.648 10.417 -18.380 1.00 10.00 N ATOM 553 CA ASN A 36 6.844 11.634 -19.161 1.00 10.00 C ATOM 554 C ASN A 36 8.303 12.064 -19.363 1.00 10.00 C ATOM 555 O ASN A 36 8.556 12.950 -20.181 1.00 10.00 O ATOM 556 CB ASN A 36 6.079 12.798 -18.489 1.00 10.00 C ATOM 557 CG ASN A 36 4.709 13.022 -19.136 1.00 10.00 C ATOM 558 OD1 ASN A 36 4.498 13.954 -19.905 1.00 10.00 O ATOM 559 ND2 ASN A 36 3.746 12.199 -18.782 1.00 10.00 N ATOM 0 H ASN A 36 6.114 10.586 -17.528 1.00 10.00 H new ATOM 0 HA ASN A 36 6.462 11.398 -20.154 1.00 10.00 H new ATOM 0 HB2 ASN A 36 5.950 12.584 -17.428 1.00 10.00 H new ATOM 0 HB3 ASN A 36 6.669 13.711 -18.561 1.00 10.00 H new ATOM 0 HD21 ASN A 36 2.803 12.330 -19.148 1.00 10.00 H new ATOM 0 HD22 ASN A 36 3.942 11.430 -18.141 1.00 10.00 H new ATOM 566 N THR A 37 9.266 11.506 -18.628 1.00 10.00 N ATOM 567 CA THR A 37 10.663 11.941 -18.687 1.00 10.00 C ATOM 568 C THR A 37 11.608 10.774 -18.961 1.00 10.00 C ATOM 569 O THR A 37 12.500 10.856 -19.815 1.00 10.00 O ATOM 570 CB THR A 37 11.019 12.668 -17.372 1.00 10.00 C ATOM 571 OG1 THR A 37 10.622 11.914 -16.252 1.00 10.00 O ATOM 572 CG2 THR A 37 10.384 14.058 -17.243 1.00 10.00 C ATOM 0 H THR A 37 9.100 10.740 -17.975 1.00 10.00 H new ATOM 0 HA THR A 37 10.785 12.632 -19.521 1.00 10.00 H new ATOM 0 HB THR A 37 12.102 12.785 -17.405 1.00 10.00 H new ATOM 0 HG1 THR A 37 9.660 12.030 -16.104 1.00 10.00 H new ATOM 0 HG21 THR A 37 10.679 14.506 -16.294 1.00 10.00 H new ATOM 0 HG22 THR A 37 10.722 14.690 -18.064 1.00 10.00 H new ATOM 0 HG23 THR A 37 9.298 13.967 -17.279 1.00 10.00 H new ATOM 580 N LYS A 38 11.412 9.667 -18.252 1.00 10.00 N ATOM 581 CA LYS A 38 12.207 8.439 -18.328 1.00 10.00 C ATOM 582 C LYS A 38 12.028 7.712 -19.666 1.00 10.00 C ATOM 583 O LYS A 38 12.709 6.721 -19.901 1.00 10.00 O ATOM 584 CB LYS A 38 11.862 7.535 -17.119 1.00 10.00 C ATOM 585 CG LYS A 38 11.901 8.217 -15.735 1.00 10.00 C ATOM 586 CD LYS A 38 13.286 8.587 -15.200 1.00 10.00 C ATOM 587 CE LYS A 38 13.185 9.458 -13.930 1.00 10.00 C ATOM 588 NZ LYS A 38 12.629 8.744 -12.766 1.00 10.00 N ATOM 0 H LYS A 38 10.655 9.595 -17.572 1.00 10.00 H new ATOM 0 HA LYS A 38 13.264 8.702 -18.280 1.00 10.00 H new ATOM 0 HB2 LYS A 38 10.865 7.122 -17.271 1.00 10.00 H new ATOM 0 HB3 LYS A 38 12.556 6.695 -17.108 1.00 10.00 H new ATOM 0 HG2 LYS A 38 11.299 9.125 -15.784 1.00 10.00 H new ATOM 0 HG3 LYS A 38 11.421 7.555 -15.014 1.00 10.00 H new ATOM 0 HD2 LYS A 38 13.846 7.679 -14.977 1.00 10.00 H new ATOM 0 HD3 LYS A 38 13.843 9.124 -15.968 1.00 10.00 H new ATOM 0 HE2 LYS A 38 14.177 9.832 -13.676 1.00 10.00 H new ATOM 0 HE3 LYS A 38 12.562 10.327 -14.144 1.00 10.00 H new ATOM 0 HZ1 LYS A 38 12.850 9.271 -11.897 1.00 10.00 H new ATOM 0 HZ2 LYS A 38 11.597 8.663 -12.869 1.00 10.00 H new ATOM 0 HZ3 LYS A 38 13.047 7.793 -12.710 1.00 10.00 H new ATOM 602 N SER A 39 11.152 8.200 -20.548 1.00 10.00 N ATOM 603 CA SER A 39 10.921 7.718 -21.907 1.00 10.00 C ATOM 604 C SER A 39 10.923 6.183 -22.064 1.00 10.00 C ATOM 605 O SER A 39 11.582 5.629 -22.950 1.00 10.00 O ATOM 606 CB SER A 39 11.939 8.407 -22.828 1.00 10.00 C ATOM 607 OG SER A 39 11.979 9.818 -22.633 1.00 10.00 O ATOM 0 H SER A 39 10.550 8.990 -20.316 1.00 10.00 H new ATOM 0 HA SER A 39 9.903 7.986 -22.191 1.00 10.00 H new ATOM 0 HB2 SER A 39 12.930 7.990 -22.647 1.00 10.00 H new ATOM 0 HB3 SER A 39 11.688 8.193 -23.867 1.00 10.00 H new ATOM 0 HG SER A 39 12.307 10.014 -21.731 1.00 10.00 H new ATOM 613 N HIS A 40 10.173 5.500 -21.195 1.00 10.00 N ATOM 614 CA HIS A 40 10.023 4.058 -21.235 1.00 10.00 C ATOM 615 C HIS A 40 9.336 3.724 -22.541 1.00 10.00 C ATOM 616 O HIS A 40 8.172 4.043 -22.749 1.00 10.00 O ATOM 617 CB HIS A 40 9.256 3.574 -20.003 1.00 10.00 C ATOM 618 CG HIS A 40 9.985 2.466 -19.293 1.00 10.00 C ATOM 619 ND1 HIS A 40 9.857 1.138 -19.576 1.00 10.00 N flip ATOM 620 CD2 HIS A 40 10.973 2.595 -18.340 1.00 10.00 C flip ATOM 621 CE1 HIS A 40 10.691 0.427 -18.701 1.00 10.00 C flip ATOM 622 NE2 HIS A 40 11.381 1.353 -18.017 1.00 10.00 N flip ATOM 0 H HIS A 40 9.651 5.945 -20.440 1.00 10.00 H new ATOM 0 HA HIS A 40 10.983 3.543 -21.201 1.00 10.00 H new ATOM 0 HB2 HIS A 40 9.105 4.408 -19.318 1.00 10.00 H new ATOM 0 HB3 HIS A 40 8.268 3.225 -20.303 1.00 10.00 H new ATOM 0 HD1 HIS A 40 9.260 0.733 -20.297 1.00 10.00 H new ATOM 0 HD2 HIS A 40 11.350 3.520 -17.929 1.00 10.00 H new ATOM 0 HE1 HIS A 40 10.763 -0.646 -18.599 1.00 10.00 H new ATOM 630 N THR A 41 10.102 3.156 -23.455 1.00 10.00 N ATOM 631 CA THR A 41 9.723 2.956 -24.842 1.00 10.00 C ATOM 632 C THR A 41 8.969 1.642 -25.141 1.00 10.00 C ATOM 633 O THR A 41 8.744 1.320 -26.309 1.00 10.00 O ATOM 634 CB THR A 41 11.012 3.074 -25.691 1.00 10.00 C ATOM 635 OG1 THR A 41 12.146 3.541 -24.971 1.00 10.00 O ATOM 636 CG2 THR A 41 10.815 4.002 -26.890 1.00 10.00 C ATOM 0 H THR A 41 11.038 2.809 -23.244 1.00 10.00 H new ATOM 0 HA THR A 41 8.993 3.724 -25.099 1.00 10.00 H new ATOM 0 HB THR A 41 11.207 2.051 -26.013 1.00 10.00 H new ATOM 0 HG1 THR A 41 11.894 4.322 -24.435 1.00 10.00 H new ATOM 0 HG21 THR A 41 11.741 4.059 -27.462 1.00 10.00 H new ATOM 0 HG22 THR A 41 10.020 3.612 -27.525 1.00 10.00 H new ATOM 0 HG23 THR A 41 10.543 4.997 -26.539 1.00 10.00 H new ATOM 644 N HIS A 42 8.657 0.834 -24.126 1.00 10.00 N ATOM 645 CA HIS A 42 8.097 -0.488 -24.339 1.00 10.00 C ATOM 646 C HIS A 42 6.569 -0.536 -24.407 1.00 10.00 C ATOM 647 O HIS A 42 5.887 0.432 -24.072 1.00 10.00 O ATOM 648 CB HIS A 42 8.556 -1.362 -23.172 1.00 10.00 C ATOM 649 CG HIS A 42 10.014 -1.297 -22.817 1.00 10.00 C ATOM 650 ND1 HIS A 42 10.487 -1.298 -21.511 1.00 10.00 N ATOM 651 CD2 HIS A 42 11.064 -1.257 -23.689 1.00 10.00 C ATOM 652 CE1 HIS A 42 11.823 -1.262 -21.623 1.00 10.00 C ATOM 653 NE2 HIS A 42 12.202 -1.226 -22.920 1.00 10.00 N ATOM 0 H HIS A 42 8.786 1.081 -23.145 1.00 10.00 H new ATOM 0 HA HIS A 42 8.448 -0.834 -25.311 1.00 10.00 H new ATOM 0 HB2 HIS A 42 7.978 -1.085 -22.291 1.00 10.00 H new ATOM 0 HB3 HIS A 42 8.307 -2.398 -23.403 1.00 10.00 H new ATOM 0 HD1 HIS A 42 9.937 -1.321 -20.652 1.00 10.00 H new ATOM 0 HD2 HIS A 42 11.011 -1.251 -24.768 1.00 10.00 H new ATOM 0 HE1 HIS A 42 12.506 -1.262 -20.787 1.00 10.00 H new ATOM 661 N LYS A 43 6.014 -1.701 -24.765 1.00 10.00 N ATOM 662 CA LYS A 43 4.563 -1.898 -24.816 1.00 10.00 C ATOM 663 C LYS A 43 4.016 -2.013 -23.393 1.00 10.00 C ATOM 664 O LYS A 43 3.864 -3.116 -22.848 1.00 10.00 O ATOM 665 CB LYS A 43 4.140 -3.089 -25.703 1.00 10.00 C ATOM 666 CG LYS A 43 2.655 -2.985 -26.071 1.00 10.00 C ATOM 667 CD LYS A 43 1.891 -4.304 -25.940 1.00 10.00 C ATOM 668 CE LYS A 43 1.704 -4.763 -24.486 1.00 10.00 C ATOM 669 NZ LYS A 43 0.785 -3.920 -23.687 1.00 10.00 N ATOM 0 H LYS A 43 6.554 -2.526 -25.025 1.00 10.00 H new ATOM 0 HA LYS A 43 4.123 -1.024 -25.296 1.00 10.00 H new ATOM 0 HB2 LYS A 43 4.745 -3.107 -26.610 1.00 10.00 H new ATOM 0 HB3 LYS A 43 4.325 -4.025 -25.177 1.00 10.00 H new ATOM 0 HG2 LYS A 43 2.184 -2.238 -25.432 1.00 10.00 H new ATOM 0 HG3 LYS A 43 2.569 -2.627 -27.097 1.00 10.00 H new ATOM 0 HD2 LYS A 43 0.912 -4.195 -26.407 1.00 10.00 H new ATOM 0 HD3 LYS A 43 2.423 -5.079 -26.492 1.00 10.00 H new ATOM 0 HE2 LYS A 43 1.329 -5.786 -24.487 1.00 10.00 H new ATOM 0 HE3 LYS A 43 2.678 -4.781 -23.996 1.00 10.00 H new ATOM 0 HZ1 LYS A 43 0.943 -4.098 -22.675 1.00 10.00 H new ATOM 0 HZ2 LYS A 43 0.965 -2.917 -23.895 1.00 10.00 H new ATOM 0 HZ3 LYS A 43 -0.199 -4.153 -23.930 1.00 10.00 H new ATOM 683 N MET A 44 3.690 -0.878 -22.793 1.00 10.00 N ATOM 684 CA MET A 44 3.066 -0.796 -21.481 1.00 10.00 C ATOM 685 C MET A 44 1.550 -0.973 -21.624 1.00 10.00 C ATOM 686 O MET A 44 1.025 -1.287 -22.713 1.00 10.00 O ATOM 687 CB MET A 44 3.398 0.609 -20.920 1.00 10.00 C ATOM 688 CG MET A 44 4.803 0.616 -20.340 1.00 10.00 C ATOM 689 SD MET A 44 5.499 2.250 -19.992 1.00 10.00 S ATOM 690 CE MET A 44 5.722 2.099 -18.190 1.00 10.00 C ATOM 0 H MET A 44 3.856 0.035 -23.216 1.00 10.00 H new ATOM 0 HA MET A 44 3.432 -1.574 -20.811 1.00 10.00 H new ATOM 0 HB2 MET A 44 3.318 1.354 -21.711 1.00 10.00 H new ATOM 0 HB3 MET A 44 2.676 0.883 -20.150 1.00 10.00 H new ATOM 0 HG2 MET A 44 4.798 0.039 -19.415 1.00 10.00 H new ATOM 0 HG3 MET A 44 5.466 0.099 -21.034 1.00 10.00 H new ATOM 0 HE1 MET A 44 5.640 3.083 -17.729 1.00 10.00 H new ATOM 0 HE2 MET A 44 4.954 1.442 -17.782 1.00 10.00 H new ATOM 0 HE3 MET A 44 6.706 1.681 -17.979 1.00 10.00 H new ATOM 700 N VAL A 45 0.857 -0.752 -20.518 1.00 10.00 N ATOM 701 CA VAL A 45 -0.558 -0.624 -20.283 1.00 10.00 C ATOM 702 C VAL A 45 -0.624 0.639 -19.377 1.00 10.00 C ATOM 703 O VAL A 45 0.407 1.176 -18.948 1.00 10.00 O ATOM 704 CB VAL A 45 -1.130 -1.881 -19.624 1.00 10.00 C ATOM 705 CG1 VAL A 45 -1.304 -3.046 -20.593 1.00 10.00 C ATOM 706 CG2 VAL A 45 -0.325 -2.321 -18.412 1.00 10.00 C ATOM 0 H VAL A 45 1.361 -0.644 -19.638 1.00 10.00 H new ATOM 0 HA VAL A 45 -1.160 -0.519 -21.186 1.00 10.00 H new ATOM 0 HB VAL A 45 -2.124 -1.589 -19.286 1.00 10.00 H new ATOM 0 HG11 VAL A 45 -1.713 -3.904 -20.060 1.00 10.00 H new ATOM 0 HG12 VAL A 45 -1.986 -2.756 -21.392 1.00 10.00 H new ATOM 0 HG13 VAL A 45 -0.337 -3.311 -21.020 1.00 10.00 H new ATOM 0 HG21 VAL A 45 -0.774 -3.217 -17.983 1.00 10.00 H new ATOM 0 HG22 VAL A 45 0.699 -2.538 -18.715 1.00 10.00 H new ATOM 0 HG23 VAL A 45 -0.322 -1.524 -17.668 1.00 10.00 H new ATOM 716 N LYS A 46 -1.821 1.112 -19.027 1.00 10.00 N ATOM 717 CA LYS A 46 -2.017 2.275 -18.176 1.00 10.00 C ATOM 718 C LYS A 46 -3.195 1.881 -17.314 1.00 10.00 C ATOM 719 O LYS A 46 -4.205 1.411 -17.838 1.00 10.00 O ATOM 720 CB LYS A 46 -2.266 3.547 -19.020 1.00 10.00 C ATOM 721 CG LYS A 46 -2.633 4.830 -18.243 1.00 10.00 C ATOM 722 CD LYS A 46 -4.117 4.946 -17.859 1.00 10.00 C ATOM 723 CE LYS A 46 -4.558 6.334 -17.393 1.00 10.00 C ATOM 724 NZ LYS A 46 -4.457 7.392 -18.422 1.00 10.00 N ATOM 0 H LYS A 46 -2.695 0.686 -19.336 1.00 10.00 H new ATOM 0 HA LYS A 46 -1.148 2.532 -17.571 1.00 10.00 H new ATOM 0 HB2 LYS A 46 -1.369 3.748 -19.606 1.00 10.00 H new ATOM 0 HB3 LYS A 46 -3.068 3.335 -19.727 1.00 10.00 H new ATOM 0 HG2 LYS A 46 -2.032 4.873 -17.334 1.00 10.00 H new ATOM 0 HG3 LYS A 46 -2.359 5.695 -18.847 1.00 10.00 H new ATOM 0 HD2 LYS A 46 -4.723 4.659 -18.719 1.00 10.00 H new ATOM 0 HD3 LYS A 46 -4.329 4.229 -17.066 1.00 10.00 H new ATOM 0 HE2 LYS A 46 -5.591 6.276 -17.051 1.00 10.00 H new ATOM 0 HE3 LYS A 46 -3.953 6.623 -16.533 1.00 10.00 H new ATOM 0 HZ1 LYS A 46 -4.884 8.269 -18.061 1.00 10.00 H new ATOM 0 HZ2 LYS A 46 -3.456 7.562 -18.648 1.00 10.00 H new ATOM 0 HZ3 LYS A 46 -4.959 7.090 -19.281 1.00 10.00 H new ATOM 738 N TRP A 47 -3.072 2.114 -16.022 1.00 10.00 N ATOM 739 CA TRP A 47 -4.122 1.865 -15.061 1.00 10.00 C ATOM 740 C TRP A 47 -4.265 3.223 -14.431 1.00 10.00 C ATOM 741 O TRP A 47 -3.280 3.754 -13.922 1.00 10.00 O ATOM 742 CB TRP A 47 -3.694 0.737 -14.099 1.00 10.00 C ATOM 743 CG TRP A 47 -3.211 -0.474 -14.849 1.00 10.00 C ATOM 744 CD1 TRP A 47 -1.929 -0.881 -14.941 1.00 10.00 C ATOM 745 CD2 TRP A 47 -3.959 -1.325 -15.767 1.00 10.00 C ATOM 746 NE1 TRP A 47 -1.868 -2.009 -15.717 1.00 10.00 N ATOM 747 CE2 TRP A 47 -3.064 -2.273 -16.341 1.00 10.00 C ATOM 748 CE3 TRP A 47 -5.273 -1.346 -16.269 1.00 10.00 C ATOM 749 CZ2 TRP A 47 -3.455 -3.188 -17.341 1.00 10.00 C ATOM 750 CZ3 TRP A 47 -5.667 -2.247 -17.277 1.00 10.00 C ATOM 751 CH2 TRP A 47 -4.769 -3.179 -17.815 1.00 10.00 C ATOM 0 H TRP A 47 -2.220 2.490 -15.605 1.00 10.00 H new ATOM 0 HA TRP A 47 -5.072 1.505 -15.455 1.00 10.00 H new ATOM 0 HB2 TRP A 47 -2.903 1.099 -13.442 1.00 10.00 H new ATOM 0 HB3 TRP A 47 -4.535 0.461 -13.463 1.00 10.00 H new ATOM 0 HD1 TRP A 47 -1.084 -0.395 -14.477 1.00 10.00 H new ATOM 0 HE1 TRP A 47 -1.033 -2.585 -15.820 1.00 10.00 H new ATOM 0 HE3 TRP A 47 -5.999 -0.653 -15.871 1.00 10.00 H new ATOM 0 HZ2 TRP A 47 -2.741 -3.893 -17.739 1.00 10.00 H new ATOM 0 HZ3 TRP A 47 -6.683 -2.219 -17.643 1.00 10.00 H new ATOM 0 HH2 TRP A 47 -5.086 -3.874 -18.578 1.00 10.00 H new