USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 416 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 34 CYS SG : rot 171:sc= 0.69 USER MOD Set 1.2: A 37 CYS SG : rot -93:sc= -0.686 USER MOD Set 1.3: A 55 CYS SG : rot -57:sc= -0.96! USER MOD Set 1.4: A 58 CYS SG : rot -70:sc= -0.542 USER MOD Set 2.1: A 8 CYS SG : rot -138:sc= 1.67 USER MOD Set 2.2: A 11 CYS SG : rot -21:sc= -0.334! USER MOD Set 2.3: A 31 CYS SG : rot 178:sc= -2.35 USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= -0.0124 (180deg=-0.133) USER MOD Single : A 12 ASN : amide:sc=-0.00223 X(o=-0.0022,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.069 USER MOD Single : A 17 SER OG : rot -55:sc= 0.545 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot -155:sc= 0.328 USER MOD Single : A 23 GLN : amide:sc= -0.141 K(o=-0.14,f=-2.2!) USER MOD Single : A 25 GLN : amide:sc= -1.52 K(o=-1.5,f=-3.4!) USER MOD Single : A 28 HIS : no HE2:sc= -3.48! C(o=-3.5!,f=-5.2!) USER MOD Single : A 36 THR OG1 : rot 123:sc= 0.0405 USER MOD Single : A 38 SER OG : rot -17:sc= 0.586 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -122:sc= -1.07 (180deg=-3.82!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.0256 USER MOD Single : A 52 GLN : amide:sc= -4.66! C(o=-4.7!,f=-6.3!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.0961 K(o=-0.096,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 9.190 -13.969 -0.996 1.00 0.00 N ATOM 60 CA GLY A 7 8.725 -12.626 -0.705 1.00 0.00 C ATOM 61 C GLY A 7 7.843 -12.066 -1.804 1.00 0.00 C ATOM 62 O GLY A 7 7.595 -12.731 -2.810 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.171 -12.632 0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.584 -11.970 -0.563 1.00 0.00 H new ATOM 66 N CYS A 8 7.366 -10.841 -1.611 1.00 0.00 N ATOM 67 CA CYS A 8 6.505 -10.192 -2.592 1.00 0.00 C ATOM 68 C CYS A 8 7.208 -10.078 -3.942 1.00 0.00 C ATOM 69 O CYS A 8 8.348 -10.514 -4.099 1.00 0.00 O ATOM 70 CB CYS A 8 6.093 -8.803 -2.100 1.00 0.00 C ATOM 71 SG CYS A 8 7.423 -7.561 -2.181 1.00 0.00 S ATOM 0 H CYS A 8 7.561 -10.278 -0.784 1.00 0.00 H new ATOM 0 HA CYS A 8 5.613 -10.805 -2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.248 -8.455 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.747 -8.882 -1.070 1.00 0.00 H new ATOM 0 HG CYS A 8 7.409 -6.839 -1.100 1.00 0.00 H new ATOM 76 N VAL A 9 6.519 -9.489 -4.914 1.00 0.00 N ATOM 77 CA VAL A 9 7.076 -9.316 -6.250 1.00 0.00 C ATOM 78 C VAL A 9 7.538 -7.880 -6.471 1.00 0.00 C ATOM 79 O VAL A 9 8.305 -7.597 -7.392 1.00 0.00 O ATOM 80 CB VAL A 9 6.051 -9.687 -7.338 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.687 -11.161 -7.247 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.811 -8.814 -7.221 1.00 0.00 C ATOM 0 H VAL A 9 5.574 -9.123 -4.801 1.00 0.00 H new ATOM 0 HA VAL A 9 7.933 -9.986 -6.325 1.00 0.00 H new ATOM 0 HB VAL A 9 6.501 -9.508 -8.314 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.962 -11.405 -8.023 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.583 -11.766 -7.384 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.255 -11.369 -6.268 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.097 -9.090 -7.997 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.355 -8.959 -6.241 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.090 -7.767 -7.340 1.00 0.00 H new ATOM 92 N LYS A 10 7.066 -6.975 -5.620 1.00 0.00 N ATOM 93 CA LYS A 10 7.431 -5.567 -5.720 1.00 0.00 C ATOM 94 C LYS A 10 8.870 -5.344 -5.264 1.00 0.00 C ATOM 95 O LYS A 10 9.765 -5.130 -6.082 1.00 0.00 O ATOM 96 CB LYS A 10 6.480 -4.711 -4.879 1.00 0.00 C ATOM 97 CG LYS A 10 6.901 -3.255 -4.777 1.00 0.00 C ATOM 98 CD LYS A 10 6.403 -2.447 -5.963 1.00 0.00 C ATOM 99 CE LYS A 10 7.437 -2.397 -7.078 1.00 0.00 C ATOM 100 NZ LYS A 10 8.588 -1.520 -6.728 1.00 0.00 N ATOM 0 H LYS A 10 6.430 -7.192 -4.853 1.00 0.00 H new ATOM 0 HA LYS A 10 7.349 -5.270 -6.766 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.481 -4.762 -5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.416 -5.133 -3.876 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.511 -2.826 -3.854 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.988 -3.192 -4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.480 -2.886 -6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.166 -1.433 -5.640 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.798 -3.405 -7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.968 -2.033 -7.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.126 -1.293 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.236 -0.641 -6.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.207 -2.012 -6.053 1.00 0.00 H new ATOM 114 N CYS A 11 9.085 -5.397 -3.954 1.00 0.00 N ATOM 115 CA CYS A 11 10.415 -5.202 -3.389 1.00 0.00 C ATOM 116 C CYS A 11 11.184 -6.519 -3.340 1.00 0.00 C ATOM 117 O CYS A 11 12.406 -6.532 -3.198 1.00 0.00 O ATOM 118 CB CYS A 11 10.313 -4.606 -1.984 1.00 0.00 C ATOM 119 SG CYS A 11 9.614 -5.742 -0.743 1.00 0.00 S ATOM 0 H CYS A 11 8.355 -5.573 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 11 10.957 -4.509 -4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.306 -4.297 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.697 -3.707 -2.026 1.00 0.00 H new ATOM 0 HG CYS A 11 8.928 -6.670 -1.342 1.00 0.00 H new ATOM 124 N ASN A 12 10.458 -7.626 -3.458 1.00 0.00 N ATOM 125 CA ASN A 12 11.070 -8.949 -3.427 1.00 0.00 C ATOM 126 C ASN A 12 11.594 -9.273 -2.031 1.00 0.00 C ATOM 127 O ASN A 12 12.757 -9.641 -1.862 1.00 0.00 O ATOM 128 CB ASN A 12 12.211 -9.030 -4.443 1.00 0.00 C ATOM 129 CG ASN A 12 12.466 -10.448 -4.916 1.00 0.00 C ATOM 130 OD1 ASN A 12 13.478 -11.058 -4.569 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.545 -10.980 -5.711 1.00 0.00 N ATOM 0 H ASN A 12 9.445 -7.633 -3.576 1.00 0.00 H new ATOM 0 HA ASN A 12 10.306 -9.681 -3.689 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.975 -8.401 -5.301 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.121 -8.630 -3.996 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.661 -11.931 -6.060 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.722 -10.437 -5.973 1.00 0.00 H new ATOM 138 N LYS A 13 10.728 -9.135 -1.033 1.00 0.00 N ATOM 139 CA LYS A 13 11.100 -9.414 0.349 1.00 0.00 C ATOM 140 C LYS A 13 10.078 -10.331 1.013 1.00 0.00 C ATOM 141 O LYS A 13 8.875 -10.198 0.791 1.00 0.00 O ATOM 142 CB LYS A 13 11.222 -8.110 1.140 1.00 0.00 C ATOM 143 CG LYS A 13 12.368 -7.225 0.681 1.00 0.00 C ATOM 144 CD LYS A 13 13.684 -7.645 1.314 1.00 0.00 C ATOM 145 CE LYS A 13 13.761 -7.222 2.773 1.00 0.00 C ATOM 146 NZ LYS A 13 15.078 -7.561 3.380 1.00 0.00 N ATOM 0 H LYS A 13 9.762 -8.831 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 13 12.066 -9.919 0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.288 -7.554 1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.357 -8.346 2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.454 -7.273 -0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.154 -6.188 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.795 -8.727 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.513 -7.202 0.761 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.592 -6.148 2.849 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.965 -7.711 3.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.091 -7.257 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.229 -8.589 3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.836 -7.075 2.860 1.00 0.00 H new ATOM 160 N ALA A 14 10.565 -11.259 1.830 1.00 0.00 N ATOM 161 CA ALA A 14 9.693 -12.194 2.529 1.00 0.00 C ATOM 162 C ALA A 14 8.466 -11.485 3.093 1.00 0.00 C ATOM 163 O ALA A 14 8.540 -10.325 3.498 1.00 0.00 O ATOM 164 CB ALA A 14 10.457 -12.897 3.642 1.00 0.00 C ATOM 0 H ALA A 14 11.559 -11.383 2.024 1.00 0.00 H new ATOM 0 HA ALA A 14 9.351 -12.939 1.811 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.793 -13.593 4.156 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.298 -13.445 3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.828 -12.158 4.352 1.00 0.00 H new ATOM 170 N ILE A 15 7.340 -12.190 3.116 1.00 0.00 N ATOM 171 CA ILE A 15 6.098 -11.627 3.630 1.00 0.00 C ATOM 172 C ILE A 15 5.817 -12.117 5.046 1.00 0.00 C ATOM 173 O ILE A 15 5.656 -13.315 5.281 1.00 0.00 O ATOM 174 CB ILE A 15 4.902 -11.985 2.729 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.021 -11.275 1.379 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.594 -11.618 3.413 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.026 -11.762 0.349 1.00 0.00 C ATOM 0 H ILE A 15 7.262 -13.152 2.785 1.00 0.00 H new ATOM 0 HA ILE A 15 6.223 -10.544 3.640 1.00 0.00 H new ATOM 0 HB ILE A 15 4.908 -13.061 2.554 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.883 -10.204 1.528 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.030 -11.415 0.992 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.758 -11.877 2.763 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.508 -12.166 4.351 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.577 -10.547 3.616 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.169 -11.214 -0.582 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.178 -12.827 0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.013 -11.597 0.715 1.00 0.00 H new ATOM 189 N THR A 16 5.759 -11.182 5.990 1.00 0.00 N ATOM 190 CA THR A 16 5.497 -11.518 7.384 1.00 0.00 C ATOM 191 C THR A 16 4.294 -12.446 7.509 1.00 0.00 C ATOM 192 O THR A 16 3.593 -12.704 6.531 1.00 0.00 O ATOM 193 CB THR A 16 5.245 -10.254 8.228 1.00 0.00 C ATOM 194 OG1 THR A 16 5.938 -9.138 7.658 1.00 0.00 O ATOM 195 CG2 THR A 16 5.704 -10.463 9.664 1.00 0.00 C ATOM 0 H THR A 16 5.890 -10.186 5.814 1.00 0.00 H new ATOM 0 HA THR A 16 6.385 -12.026 7.759 1.00 0.00 H new ATOM 0 HB THR A 16 4.174 -10.053 8.231 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.771 -8.338 8.199 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.516 -9.558 10.241 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.154 -11.295 10.104 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.771 -10.686 9.676 1.00 0.00 H new ATOM 203 N SER A 17 4.062 -12.945 8.719 1.00 0.00 N ATOM 204 CA SER A 17 2.945 -13.848 8.971 1.00 0.00 C ATOM 205 C SER A 17 1.634 -13.075 9.080 1.00 0.00 C ATOM 206 O SER A 17 0.791 -13.376 9.924 1.00 0.00 O ATOM 207 CB SER A 17 3.187 -14.647 10.253 1.00 0.00 C ATOM 208 OG SER A 17 2.194 -15.642 10.429 1.00 0.00 O ATOM 0 H SER A 17 4.632 -12.739 9.539 1.00 0.00 H new ATOM 0 HA SER A 17 2.871 -14.537 8.130 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.171 -15.114 10.214 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.188 -13.974 11.110 1.00 0.00 H new ATOM 0 HG SER A 17 1.307 -15.227 10.402 1.00 0.00 H new ATOM 214 N GLY A 18 1.471 -12.075 8.219 1.00 0.00 N ATOM 215 CA GLY A 18 0.262 -11.273 8.234 1.00 0.00 C ATOM 216 C GLY A 18 0.251 -10.219 7.144 1.00 0.00 C ATOM 217 O GLY A 18 -0.204 -9.097 7.360 1.00 0.00 O ATOM 0 H GLY A 18 2.155 -11.806 7.511 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.604 -11.924 8.114 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.164 -10.788 9.205 1.00 0.00 H new ATOM 221 N GLY A 19 0.757 -10.580 5.969 1.00 0.00 N ATOM 222 CA GLY A 19 0.796 -9.646 4.859 1.00 0.00 C ATOM 223 C GLY A 19 -0.471 -9.679 4.028 1.00 0.00 C ATOM 224 O GLY A 19 -1.553 -9.957 4.546 1.00 0.00 O ATOM 0 H GLY A 19 1.141 -11.503 5.766 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.949 -8.637 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.650 -9.878 4.223 1.00 0.00 H new ATOM 228 N ILE A 20 -0.338 -9.394 2.738 1.00 0.00 N ATOM 229 CA ILE A 20 -1.482 -9.392 1.835 1.00 0.00 C ATOM 230 C ILE A 20 -1.118 -9.998 0.484 1.00 0.00 C ATOM 231 O ILE A 20 0.013 -9.864 0.015 1.00 0.00 O ATOM 232 CB ILE A 20 -2.024 -7.967 1.615 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.950 -7.082 0.978 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.496 -7.371 2.933 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.513 -5.903 0.215 1.00 0.00 C ATOM 0 H ILE A 20 0.550 -9.161 2.294 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.256 -9.998 2.306 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.875 -8.018 0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.284 -6.715 1.758 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.346 -7.687 0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.876 -6.364 2.761 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.289 -7.992 3.350 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.662 -7.329 3.633 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.695 -5.320 -0.209 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.157 -6.263 -0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.093 -5.275 0.891 1.00 0.00 H new ATOM 247 N THR A 21 -2.084 -10.667 -0.139 1.00 0.00 N ATOM 248 CA THR A 21 -1.865 -11.294 -1.436 1.00 0.00 C ATOM 249 C THR A 21 -2.781 -10.695 -2.498 1.00 0.00 C ATOM 250 O THR A 21 -3.998 -10.636 -2.319 1.00 0.00 O ATOM 251 CB THR A 21 -2.099 -12.815 -1.371 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.274 -13.394 -0.355 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.794 -13.467 -2.712 1.00 0.00 C ATOM 0 H THR A 21 -3.025 -10.788 0.234 1.00 0.00 H new ATOM 0 HA THR A 21 -0.826 -11.105 -1.707 1.00 0.00 H new ATOM 0 HB THR A 21 -3.148 -12.989 -1.130 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.430 -14.361 -0.319 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.966 -14.541 -2.642 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.444 -13.044 -3.478 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.753 -13.283 -2.978 1.00 0.00 H new ATOM 261 N TYR A 22 -2.190 -10.253 -3.602 1.00 0.00 N ATOM 262 CA TYR A 22 -2.953 -9.657 -4.692 1.00 0.00 C ATOM 263 C TYR A 22 -2.828 -10.490 -5.964 1.00 0.00 C ATOM 264 O TYR A 22 -1.766 -11.040 -6.256 1.00 0.00 O ATOM 265 CB TYR A 22 -2.476 -8.228 -4.955 1.00 0.00 C ATOM 266 CG TYR A 22 -3.306 -7.492 -5.982 1.00 0.00 C ATOM 267 CD1 TYR A 22 -3.062 -7.646 -7.341 1.00 0.00 C ATOM 268 CD2 TYR A 22 -4.335 -6.643 -5.594 1.00 0.00 C ATOM 269 CE1 TYR A 22 -3.817 -6.975 -8.283 1.00 0.00 C ATOM 270 CE2 TYR A 22 -5.097 -5.969 -6.529 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.834 -6.138 -7.872 1.00 0.00 C ATOM 272 OH TYR A 22 -5.589 -5.469 -8.807 1.00 0.00 O ATOM 0 H TYR A 22 -1.184 -10.296 -3.766 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.002 -9.634 -4.397 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.493 -7.670 -4.019 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.439 -8.256 -5.290 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.268 -8.302 -7.667 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.543 -6.507 -4.543 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.612 -7.105 -9.335 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.894 -5.314 -6.210 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.971 -4.662 -8.403 1.00 0.00 H new ATOM 282 N GLN A 23 -3.920 -10.577 -6.717 1.00 0.00 N ATOM 283 CA GLN A 23 -3.932 -11.342 -7.958 1.00 0.00 C ATOM 284 C GLN A 23 -3.207 -12.672 -7.784 1.00 0.00 C ATOM 285 O GLN A 23 -2.379 -13.052 -8.613 1.00 0.00 O ATOM 286 CB GLN A 23 -3.283 -10.537 -9.085 1.00 0.00 C ATOM 287 CG GLN A 23 -3.844 -10.856 -10.461 1.00 0.00 C ATOM 288 CD GLN A 23 -3.668 -9.713 -11.442 1.00 0.00 C ATOM 289 OE1 GLN A 23 -3.154 -8.651 -11.090 1.00 0.00 O ATOM 290 NE2 GLN A 23 -4.095 -9.926 -12.681 1.00 0.00 N ATOM 0 H GLN A 23 -4.807 -10.128 -6.489 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.970 -11.546 -8.219 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.417 -9.474 -8.885 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.210 -10.729 -9.086 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.351 -11.746 -10.853 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.904 -11.093 -10.371 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.515 -10.822 -12.929 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.003 -9.194 -13.385 1.00 0.00 H new ATOM 299 N ASP A 24 -3.523 -13.376 -6.703 1.00 0.00 N ATOM 300 CA ASP A 24 -2.901 -14.665 -6.421 1.00 0.00 C ATOM 301 C ASP A 24 -1.382 -14.536 -6.368 1.00 0.00 C ATOM 302 O ASP A 24 -0.659 -15.456 -6.748 1.00 0.00 O ATOM 303 CB ASP A 24 -3.302 -15.691 -7.482 1.00 0.00 C ATOM 304 CG ASP A 24 -2.849 -17.095 -7.130 1.00 0.00 C ATOM 305 OD1 ASP A 24 -3.219 -17.582 -6.042 1.00 0.00 O ATOM 306 OD2 ASP A 24 -2.123 -17.705 -7.943 1.00 0.00 O ATOM 0 H ASP A 24 -4.206 -13.076 -6.007 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.252 -15.005 -5.447 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.385 -15.681 -7.602 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.873 -15.404 -8.442 1.00 0.00 H new ATOM 311 N GLN A 25 -0.907 -13.388 -5.896 1.00 0.00 N ATOM 312 CA GLN A 25 0.526 -13.139 -5.796 1.00 0.00 C ATOM 313 C GLN A 25 0.869 -12.455 -4.477 1.00 0.00 C ATOM 314 O GLN A 25 0.083 -11.683 -3.927 1.00 0.00 O ATOM 315 CB GLN A 25 0.999 -12.278 -6.969 1.00 0.00 C ATOM 316 CG GLN A 25 1.321 -13.079 -8.220 1.00 0.00 C ATOM 317 CD GLN A 25 2.623 -13.847 -8.102 1.00 0.00 C ATOM 318 OE1 GLN A 25 3.703 -13.298 -8.322 1.00 0.00 O ATOM 319 NE2 GLN A 25 2.526 -15.125 -7.754 1.00 0.00 N ATOM 0 H GLN A 25 -1.493 -12.616 -5.577 1.00 0.00 H new ATOM 0 HA GLN A 25 1.039 -14.100 -5.830 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.228 -11.545 -7.205 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.886 -11.721 -6.666 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.508 -13.778 -8.419 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.378 -12.404 -9.074 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.610 -15.538 -7.581 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.368 -15.693 -7.659 1.00 0.00 H new ATOM 328 N PRO A 26 2.071 -12.743 -3.955 1.00 0.00 N ATOM 329 CA PRO A 26 2.545 -12.165 -2.694 1.00 0.00 C ATOM 330 C PRO A 26 2.846 -10.675 -2.816 1.00 0.00 C ATOM 331 O PRO A 26 3.701 -10.267 -3.602 1.00 0.00 O ATOM 332 CB PRO A 26 3.828 -12.948 -2.406 1.00 0.00 C ATOM 333 CG PRO A 26 4.299 -13.408 -3.742 1.00 0.00 C ATOM 334 CD PRO A 26 3.059 -13.654 -4.556 1.00 0.00 C ATOM 0 HA PRO A 26 1.797 -12.240 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.574 -12.320 -1.918 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.637 -13.791 -1.742 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.932 -12.656 -4.213 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.895 -14.317 -3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.220 -13.433 -5.611 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.737 -14.694 -4.494 1.00 0.00 H new ATOM 342 N TRP A 27 2.139 -9.868 -2.033 1.00 0.00 N ATOM 343 CA TRP A 27 2.331 -8.422 -2.054 1.00 0.00 C ATOM 344 C TRP A 27 2.416 -7.864 -0.637 1.00 0.00 C ATOM 345 O TRP A 27 2.073 -8.545 0.330 1.00 0.00 O ATOM 346 CB TRP A 27 1.190 -7.746 -2.814 1.00 0.00 C ATOM 347 CG TRP A 27 1.383 -7.749 -4.301 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.100 -8.771 -5.162 1.00 0.00 C ATOM 349 CD2 TRP A 27 1.903 -6.681 -5.100 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.412 -8.402 -6.448 1.00 0.00 N ATOM 351 CE2 TRP A 27 1.906 -7.125 -6.437 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.364 -5.393 -4.816 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.354 -6.325 -7.485 1.00 0.00 C ATOM 354 CZ3 TRP A 27 2.809 -4.600 -5.858 1.00 0.00 C ATOM 355 CH2 TRP A 27 2.800 -5.068 -7.179 1.00 0.00 C ATOM 0 H TRP A 27 1.428 -10.190 -1.376 1.00 0.00 H new ATOM 0 HA TRP A 27 3.271 -8.213 -2.564 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.254 -8.251 -2.575 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.093 -6.716 -2.469 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.691 -9.728 -4.874 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.295 -8.985 -7.277 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.373 -5.023 -3.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.350 -6.684 -8.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.169 -3.603 -5.650 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.152 -4.424 -7.971 1.00 0.00 H new ATOM 366 N HIS A 28 2.873 -6.622 -0.521 1.00 0.00 N ATOM 367 CA HIS A 28 3.002 -5.972 0.778 1.00 0.00 C ATOM 368 C HIS A 28 2.050 -4.785 0.889 1.00 0.00 C ATOM 369 O HIS A 28 1.575 -4.263 -0.119 1.00 0.00 O ATOM 370 CB HIS A 28 4.442 -5.509 1.001 1.00 0.00 C ATOM 371 CG HIS A 28 5.377 -6.617 1.375 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.740 -6.445 1.490 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.137 -7.918 1.664 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.299 -7.593 1.831 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.348 -8.502 1.943 1.00 0.00 N ATOM 0 H HIS A 28 3.160 -6.045 -1.311 1.00 0.00 H new ATOM 0 HA HIS A 28 2.740 -6.699 1.547 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.805 -5.029 0.092 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.454 -4.754 1.787 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.239 -5.569 1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.173 -8.405 1.673 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.354 -7.759 1.991 1.00 0.00 H new ATOM 383 N ALA A 29 1.776 -4.365 2.119 1.00 0.00 N ATOM 384 CA ALA A 29 0.882 -3.239 2.361 1.00 0.00 C ATOM 385 C ALA A 29 1.464 -1.946 1.800 1.00 0.00 C ATOM 386 O ALA A 29 0.731 -1.082 1.318 1.00 0.00 O ATOM 387 CB ALA A 29 0.606 -3.094 3.850 1.00 0.00 C ATOM 0 H ALA A 29 2.160 -4.787 2.964 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.058 -3.437 1.847 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.063 -2.249 4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.139 -4.005 4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.544 -2.923 4.379 1.00 0.00 H new ATOM 393 N ASP A 30 2.785 -1.819 1.868 1.00 0.00 N ATOM 394 CA ASP A 30 3.465 -0.631 1.366 1.00 0.00 C ATOM 395 C ASP A 30 3.764 -0.764 -0.124 1.00 0.00 C ATOM 396 O ASP A 30 3.856 0.233 -0.840 1.00 0.00 O ATOM 397 CB ASP A 30 4.763 -0.396 2.141 1.00 0.00 C ATOM 398 CG ASP A 30 4.563 -0.467 3.642 1.00 0.00 C ATOM 399 OD1 ASP A 30 3.755 0.325 4.171 1.00 0.00 O ATOM 400 OD2 ASP A 30 5.214 -1.314 4.287 1.00 0.00 O ATOM 0 H ASP A 30 3.406 -2.524 2.266 1.00 0.00 H new ATOM 0 HA ASP A 30 2.805 0.224 1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.502 -1.139 1.840 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.168 0.581 1.877 1.00 0.00 H new ATOM 405 N CYS A 31 3.915 -2.001 -0.584 1.00 0.00 N ATOM 406 CA CYS A 31 4.205 -2.265 -1.988 1.00 0.00 C ATOM 407 C CYS A 31 2.930 -2.215 -2.825 1.00 0.00 C ATOM 408 O CYS A 31 2.981 -2.044 -4.043 1.00 0.00 O ATOM 409 CB CYS A 31 4.877 -3.631 -2.143 1.00 0.00 C ATOM 410 SG CYS A 31 6.557 -3.717 -1.443 1.00 0.00 S ATOM 0 H CYS A 31 3.841 -2.837 -0.004 1.00 0.00 H new ATOM 0 HA CYS A 31 4.884 -1.491 -2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.255 -4.386 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.923 -3.883 -3.202 1.00 0.00 H new ATOM 0 HG CYS A 31 7.025 -4.922 -1.584 1.00 0.00 H new ATOM 415 N PHE A 32 1.788 -2.365 -2.163 1.00 0.00 N ATOM 416 CA PHE A 32 0.500 -2.337 -2.846 1.00 0.00 C ATOM 417 C PHE A 32 0.007 -0.904 -3.020 1.00 0.00 C ATOM 418 O PHE A 32 -1.197 -0.646 -3.038 1.00 0.00 O ATOM 419 CB PHE A 32 -0.533 -3.151 -2.064 1.00 0.00 C ATOM 420 CG PHE A 32 -1.788 -3.432 -2.840 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.732 -4.076 -4.065 1.00 0.00 C ATOM 422 CD2 PHE A 32 -3.025 -3.049 -2.345 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.884 -4.336 -4.782 1.00 0.00 C ATOM 424 CE2 PHE A 32 -4.181 -3.307 -3.057 1.00 0.00 C ATOM 425 CZ PHE A 32 -4.111 -3.950 -4.277 1.00 0.00 C ATOM 0 H PHE A 32 1.728 -2.507 -1.155 1.00 0.00 H new ATOM 0 HA PHE A 32 0.631 -2.780 -3.833 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.084 -4.097 -1.760 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.792 -2.614 -1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.776 -4.379 -4.465 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.086 -2.543 -1.393 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.826 -4.840 -5.735 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.139 -3.006 -2.659 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.013 -4.151 -4.835 1.00 0.00 H new ATOM 435 N VAL A 33 0.947 0.027 -3.149 1.00 0.00 N ATOM 436 CA VAL A 33 0.611 1.435 -3.322 1.00 0.00 C ATOM 437 C VAL A 33 0.852 1.885 -4.759 1.00 0.00 C ATOM 438 O VAL A 33 1.512 1.193 -5.535 1.00 0.00 O ATOM 439 CB VAL A 33 1.429 2.330 -2.372 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.189 1.931 -0.924 1.00 0.00 C ATOM 441 CG2 VAL A 33 2.909 2.256 -2.715 1.00 0.00 C ATOM 0 H VAL A 33 1.948 -0.169 -3.137 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.448 1.538 -3.084 1.00 0.00 H new ATOM 0 HB VAL A 33 1.100 3.362 -2.499 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.775 2.574 -0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.130 2.039 -0.687 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.489 0.893 -0.778 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.473 2.894 -2.034 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.254 1.227 -2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.062 2.594 -3.740 1.00 0.00 H new ATOM 451 N CYS A 34 0.312 3.048 -5.108 1.00 0.00 N ATOM 452 CA CYS A 34 0.468 3.591 -6.451 1.00 0.00 C ATOM 453 C CYS A 34 1.920 3.979 -6.717 1.00 0.00 C ATOM 454 O CYS A 34 2.704 4.165 -5.786 1.00 0.00 O ATOM 455 CB CYS A 34 -0.439 4.809 -6.640 1.00 0.00 C ATOM 456 SG CYS A 34 0.168 6.322 -5.826 1.00 0.00 S ATOM 0 H CYS A 34 -0.238 3.632 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 34 0.181 2.818 -7.163 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.551 5.003 -7.707 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.430 4.574 -6.253 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.556 7.335 -6.198 1.00 0.00 H new ATOM 461 N VAL A 35 2.270 4.100 -7.993 1.00 0.00 N ATOM 462 CA VAL A 35 3.627 4.466 -8.382 1.00 0.00 C ATOM 463 C VAL A 35 3.757 5.974 -8.565 1.00 0.00 C ATOM 464 O VAL A 35 4.594 6.448 -9.335 1.00 0.00 O ATOM 465 CB VAL A 35 4.046 3.763 -9.687 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.016 2.253 -9.513 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.147 4.194 -10.836 1.00 0.00 C ATOM 0 H VAL A 35 1.633 3.950 -8.775 1.00 0.00 H new ATOM 0 HA VAL A 35 4.286 4.142 -7.577 1.00 0.00 H new ATOM 0 HB VAL A 35 5.068 4.057 -9.926 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.315 1.773 -10.445 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.705 1.964 -8.719 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.007 1.937 -9.250 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.457 3.688 -11.750 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.114 3.931 -10.608 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.225 5.272 -10.974 1.00 0.00 H new ATOM 477 N THR A 36 2.924 6.726 -7.852 1.00 0.00 N ATOM 478 CA THR A 36 2.945 8.181 -7.936 1.00 0.00 C ATOM 479 C THR A 36 3.162 8.807 -6.563 1.00 0.00 C ATOM 480 O THR A 36 4.262 9.256 -6.240 1.00 0.00 O ATOM 481 CB THR A 36 1.637 8.728 -8.538 1.00 0.00 C ATOM 482 OG1 THR A 36 1.416 8.156 -9.831 1.00 0.00 O ATOM 483 CG2 THR A 36 1.686 10.244 -8.649 1.00 0.00 C ATOM 0 H THR A 36 2.226 6.351 -7.210 1.00 0.00 H new ATOM 0 HA THR A 36 3.775 8.449 -8.589 1.00 0.00 H new ATOM 0 HB THR A 36 0.815 8.455 -7.876 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.543 7.710 -9.847 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.752 10.608 -9.077 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.825 10.677 -7.658 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.517 10.535 -9.292 1.00 0.00 H new ATOM 491 N CYS A 37 2.105 8.835 -5.758 1.00 0.00 N ATOM 492 CA CYS A 37 2.179 9.407 -4.419 1.00 0.00 C ATOM 493 C CYS A 37 2.243 8.309 -3.361 1.00 0.00 C ATOM 494 O CYS A 37 2.195 8.583 -2.162 1.00 0.00 O ATOM 495 CB CYS A 37 0.971 10.309 -4.160 1.00 0.00 C ATOM 496 SG CYS A 37 -0.595 9.407 -3.928 1.00 0.00 S ATOM 0 H CYS A 37 1.187 8.468 -6.010 1.00 0.00 H new ATOM 0 HA CYS A 37 3.090 10.003 -4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.165 10.912 -3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.860 10.999 -4.997 1.00 0.00 H new ATOM 0 HG CYS A 37 -1.211 9.307 -5.068 1.00 0.00 H new ATOM 501 N SER A 38 2.354 7.064 -3.815 1.00 0.00 N ATOM 502 CA SER A 38 2.422 5.924 -2.909 1.00 0.00 C ATOM 503 C SER A 38 1.268 5.953 -1.911 1.00 0.00 C ATOM 504 O SER A 38 1.475 5.864 -0.701 1.00 0.00 O ATOM 505 CB SER A 38 3.757 5.918 -2.162 1.00 0.00 C ATOM 506 OG SER A 38 3.752 6.859 -1.102 1.00 0.00 O ATOM 0 H SER A 38 2.399 6.820 -4.804 1.00 0.00 H new ATOM 0 HA SER A 38 2.342 5.014 -3.504 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.952 4.921 -1.767 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.566 6.150 -2.855 1.00 0.00 H new ATOM 0 HG SER A 38 3.014 7.491 -1.229 1.00 0.00 H new ATOM 512 N LYS A 39 0.050 6.079 -2.428 1.00 0.00 N ATOM 513 CA LYS A 39 -1.139 6.119 -1.585 1.00 0.00 C ATOM 514 C LYS A 39 -1.671 4.713 -1.327 1.00 0.00 C ATOM 515 O LYS A 39 -1.885 3.938 -2.260 1.00 0.00 O ATOM 516 CB LYS A 39 -2.225 6.975 -2.241 1.00 0.00 C ATOM 517 CG LYS A 39 -3.591 6.824 -1.594 1.00 0.00 C ATOM 518 CD LYS A 39 -4.433 8.076 -1.771 1.00 0.00 C ATOM 519 CE LYS A 39 -4.010 9.173 -0.806 1.00 0.00 C ATOM 520 NZ LYS A 39 -4.804 10.418 -0.999 1.00 0.00 N ATOM 0 H LYS A 39 -0.139 6.155 -3.427 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.862 6.564 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.926 8.022 -2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.300 6.707 -3.295 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.110 5.971 -2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.470 6.613 -0.531 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.341 8.436 -2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.484 7.835 -1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.130 8.821 0.219 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.951 9.392 -0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.486 11.141 -0.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.670 10.768 -1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.812 10.215 -0.840 1.00 0.00 H new ATOM 534 N LYS A 40 -1.885 4.390 -0.057 1.00 0.00 N ATOM 535 CA LYS A 40 -2.395 3.078 0.324 1.00 0.00 C ATOM 536 C LYS A 40 -3.613 2.704 -0.514 1.00 0.00 C ATOM 537 O LYS A 40 -4.688 3.286 -0.360 1.00 0.00 O ATOM 538 CB LYS A 40 -2.761 3.063 1.811 1.00 0.00 C ATOM 539 CG LYS A 40 -1.574 2.817 2.726 1.00 0.00 C ATOM 540 CD LYS A 40 -2.001 2.161 4.029 1.00 0.00 C ATOM 541 CE LYS A 40 -2.019 0.645 3.910 1.00 0.00 C ATOM 542 NZ LYS A 40 -0.661 0.059 4.086 1.00 0.00 N ATOM 0 H LYS A 40 -1.713 5.019 0.727 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.611 2.343 0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.220 4.016 2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.510 2.290 1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.848 2.182 2.219 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.076 3.763 2.940 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.319 2.456 4.827 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.993 2.517 4.309 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.694 0.230 4.659 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.413 0.362 2.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.408 -0.491 3.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.032 0.823 4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.657 -0.565 4.918 1.00 0.00 H new ATOM 556 N LEU A 41 -3.439 1.729 -1.399 1.00 0.00 N ATOM 557 CA LEU A 41 -4.525 1.275 -2.261 1.00 0.00 C ATOM 558 C LEU A 41 -5.452 0.323 -1.513 1.00 0.00 C ATOM 559 O LEU A 41 -6.666 0.338 -1.713 1.00 0.00 O ATOM 560 CB LEU A 41 -3.962 0.585 -3.504 1.00 0.00 C ATOM 561 CG LEU A 41 -3.062 1.440 -4.397 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.398 0.583 -5.464 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.860 2.567 -5.036 1.00 0.00 C ATOM 0 H LEU A 41 -2.556 1.237 -1.539 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.101 2.148 -2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.397 -0.290 -3.184 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.797 0.223 -4.104 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.281 1.881 -3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.762 1.209 -6.090 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.792 -0.188 -4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.163 0.113 -6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.203 3.165 -5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.662 2.146 -5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.287 3.198 -4.256 1.00 0.00 H new ATOM 575 N ALA A 42 -4.872 -0.503 -0.648 1.00 0.00 N ATOM 576 CA ALA A 42 -5.646 -1.459 0.133 1.00 0.00 C ATOM 577 C ALA A 42 -6.856 -0.789 0.778 1.00 0.00 C ATOM 578 O ALA A 42 -6.719 0.196 1.501 1.00 0.00 O ATOM 579 CB ALA A 42 -4.770 -2.105 1.196 1.00 0.00 C ATOM 0 H ALA A 42 -3.868 -0.529 -0.471 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.009 -2.233 -0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.362 -2.817 1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.941 -2.626 0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.379 -1.336 1.862 1.00 0.00 H new ATOM 585 N GLY A 43 -8.040 -1.332 0.509 1.00 0.00 N ATOM 586 CA GLY A 43 -9.256 -0.773 1.070 1.00 0.00 C ATOM 587 C GLY A 43 -9.765 0.416 0.281 1.00 0.00 C ATOM 588 O GLY A 43 -10.973 0.596 0.130 1.00 0.00 O ATOM 0 H GLY A 43 -8.178 -2.148 -0.087 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.027 -1.543 1.098 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.071 -0.469 2.100 1.00 0.00 H new ATOM 592 N GLN A 44 -8.843 1.230 -0.222 1.00 0.00 N ATOM 593 CA GLN A 44 -9.207 2.410 -0.998 1.00 0.00 C ATOM 594 C GLN A 44 -9.261 2.086 -2.487 1.00 0.00 C ATOM 595 O GLN A 44 -8.490 1.263 -2.982 1.00 0.00 O ATOM 596 CB GLN A 44 -8.208 3.540 -0.745 1.00 0.00 C ATOM 597 CG GLN A 44 -8.326 4.689 -1.735 1.00 0.00 C ATOM 598 CD GLN A 44 -9.390 5.693 -1.339 1.00 0.00 C ATOM 599 OE1 GLN A 44 -10.575 5.365 -1.271 1.00 0.00 O ATOM 600 NE2 GLN A 44 -8.973 6.925 -1.074 1.00 0.00 N ATOM 0 H GLN A 44 -7.839 1.094 -0.106 1.00 0.00 H new ATOM 0 HA GLN A 44 -10.198 2.733 -0.679 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.355 3.924 0.264 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.196 3.136 -0.788 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.364 5.196 -1.813 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.558 4.290 -2.723 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.981 7.154 -1.143 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.644 7.643 -0.802 1.00 0.00 H new ATOM 609 N ARG A 45 -10.176 2.738 -3.197 1.00 0.00 N ATOM 610 CA ARG A 45 -10.331 2.519 -4.630 1.00 0.00 C ATOM 611 C ARG A 45 -9.017 2.768 -5.364 1.00 0.00 C ATOM 612 O ARG A 45 -8.197 3.579 -4.932 1.00 0.00 O ATOM 613 CB ARG A 45 -11.422 3.431 -5.192 1.00 0.00 C ATOM 614 CG ARG A 45 -12.826 3.042 -4.757 1.00 0.00 C ATOM 615 CD ARG A 45 -13.291 1.771 -5.450 1.00 0.00 C ATOM 616 NE ARG A 45 -13.340 1.926 -6.902 1.00 0.00 N ATOM 617 CZ ARG A 45 -14.116 1.192 -7.693 1.00 0.00 C ATOM 618 NH1 ARG A 45 -14.902 0.259 -7.176 1.00 0.00 N ATOM 619 NH2 ARG A 45 -14.105 1.393 -9.005 1.00 0.00 N ATOM 0 H ARG A 45 -10.821 3.422 -2.803 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.621 1.480 -4.783 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.224 4.456 -4.878 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.371 3.416 -6.281 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.847 2.897 -3.677 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.516 3.855 -4.983 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -12.618 0.952 -5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -14.280 1.498 -5.081 1.00 0.00 H new ATOM 0 HE ARG A 45 -12.747 2.636 -7.332 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -14.913 0.102 -6.168 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.496 -0.303 -7.786 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.501 2.111 -9.406 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -14.700 0.830 -9.612 1.00 0.00 H new ATOM 633 N PHE A 46 -8.823 2.065 -6.474 1.00 0.00 N ATOM 634 CA PHE A 46 -7.608 2.208 -7.268 1.00 0.00 C ATOM 635 C PHE A 46 -7.866 1.850 -8.728 1.00 0.00 C ATOM 636 O PHE A 46 -8.942 1.364 -9.080 1.00 0.00 O ATOM 637 CB PHE A 46 -6.496 1.321 -6.702 1.00 0.00 C ATOM 638 CG PHE A 46 -6.767 -0.149 -6.854 1.00 0.00 C ATOM 639 CD1 PHE A 46 -7.715 -0.777 -6.062 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.073 -0.902 -7.787 1.00 0.00 C ATOM 641 CE1 PHE A 46 -7.966 -2.129 -6.199 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.321 -2.254 -7.929 1.00 0.00 C ATOM 643 CZ PHE A 46 -7.268 -2.869 -7.133 1.00 0.00 C ATOM 0 H PHE A 46 -9.492 1.390 -6.845 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.293 3.250 -7.219 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.558 1.563 -7.202 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.362 1.550 -5.645 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.264 -0.203 -5.330 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.330 -0.427 -8.410 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -8.708 -2.607 -5.576 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.775 -2.830 -8.662 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.462 -3.926 -7.241 1.00 0.00 H new ATOM 653 N THR A 47 -6.872 2.094 -9.576 1.00 0.00 N ATOM 654 CA THR A 47 -6.991 1.800 -10.999 1.00 0.00 C ATOM 655 C THR A 47 -5.751 1.080 -11.517 1.00 0.00 C ATOM 656 O THR A 47 -4.634 1.582 -11.395 1.00 0.00 O ATOM 657 CB THR A 47 -7.207 3.083 -11.822 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.320 3.818 -11.301 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.451 2.753 -13.286 1.00 0.00 C ATOM 0 H THR A 47 -5.975 2.495 -9.302 1.00 0.00 H new ATOM 0 HA THR A 47 -7.860 1.152 -11.116 1.00 0.00 H new ATOM 0 HB THR A 47 -6.305 3.691 -11.749 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.263 4.751 -11.596 1.00 0.00 H new ATOM 0 HG21 THR A 47 -7.601 3.676 -13.847 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.589 2.220 -13.687 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.338 2.126 -13.375 1.00 0.00 H new ATOM 667 N ALA A 48 -5.955 -0.099 -12.096 1.00 0.00 N ATOM 668 CA ALA A 48 -4.854 -0.886 -12.635 1.00 0.00 C ATOM 669 C ALA A 48 -4.668 -0.622 -14.125 1.00 0.00 C ATOM 670 O ALA A 48 -5.469 -1.063 -14.949 1.00 0.00 O ATOM 671 CB ALA A 48 -5.093 -2.368 -12.386 1.00 0.00 C ATOM 0 H ALA A 48 -6.873 -0.530 -12.203 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.940 -0.585 -12.122 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.262 -2.944 -12.794 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.168 -2.549 -11.314 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.020 -2.674 -12.872 1.00 0.00 H new ATOM 677 N VAL A 49 -3.606 0.102 -14.465 1.00 0.00 N ATOM 678 CA VAL A 49 -3.314 0.425 -15.857 1.00 0.00 C ATOM 679 C VAL A 49 -2.235 -0.493 -16.420 1.00 0.00 C ATOM 680 O VAL A 49 -1.286 -0.851 -15.723 1.00 0.00 O ATOM 681 CB VAL A 49 -2.858 1.888 -16.009 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.612 2.221 -17.473 1.00 0.00 C ATOM 683 CG2 VAL A 49 -3.887 2.832 -15.405 1.00 0.00 C ATOM 0 H VAL A 49 -2.934 0.476 -13.795 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.238 0.280 -16.416 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.920 2.016 -15.469 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.291 3.259 -17.561 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.836 1.566 -17.870 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.533 2.077 -18.039 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.549 3.862 -15.521 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.842 2.704 -15.915 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.009 2.608 -14.345 1.00 0.00 H new ATOM 693 N GLU A 50 -2.388 -0.870 -17.685 1.00 0.00 N ATOM 694 CA GLU A 50 -1.426 -1.747 -18.342 1.00 0.00 C ATOM 695 C GLU A 50 -0.001 -1.412 -17.911 1.00 0.00 C ATOM 696 O GLU A 50 0.818 -2.304 -17.688 1.00 0.00 O ATOM 697 CB GLU A 50 -1.551 -1.632 -19.862 1.00 0.00 C ATOM 698 CG GLU A 50 -1.169 -0.264 -20.402 1.00 0.00 C ATOM 699 CD GLU A 50 -1.479 -0.112 -21.879 1.00 0.00 C ATOM 700 OE1 GLU A 50 -2.398 -0.804 -22.366 1.00 0.00 O ATOM 701 OE2 GLU A 50 -0.804 0.698 -22.547 1.00 0.00 O ATOM 0 H GLU A 50 -3.168 -0.582 -18.275 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.646 -2.772 -18.044 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -0.918 -2.387 -20.328 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.578 -1.854 -20.152 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.701 0.505 -19.842 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.104 -0.098 -20.239 1.00 0.00 H new ATOM 708 N ASP A 51 0.287 -0.120 -17.796 1.00 0.00 N ATOM 709 CA ASP A 51 1.612 0.335 -17.392 1.00 0.00 C ATOM 710 C ASP A 51 1.849 0.070 -15.908 1.00 0.00 C ATOM 711 O ASP A 51 2.665 -0.775 -15.542 1.00 0.00 O ATOM 712 CB ASP A 51 1.775 1.827 -17.688 1.00 0.00 C ATOM 713 CG ASP A 51 1.447 2.170 -19.128 1.00 0.00 C ATOM 714 OD1 ASP A 51 1.600 1.287 -19.997 1.00 0.00 O ATOM 715 OD2 ASP A 51 1.039 3.322 -19.385 1.00 0.00 O ATOM 0 H ASP A 51 -0.380 0.631 -17.977 1.00 0.00 H new ATOM 0 HA ASP A 51 2.351 -0.224 -17.965 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.127 2.399 -17.024 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.800 2.128 -17.470 1.00 0.00 H new ATOM 720 N GLN A 52 1.129 0.797 -15.060 1.00 0.00 N ATOM 721 CA GLN A 52 1.263 0.641 -13.617 1.00 0.00 C ATOM 722 C GLN A 52 -0.054 0.949 -12.912 1.00 0.00 C ATOM 723 O GLN A 52 -1.073 1.198 -13.558 1.00 0.00 O ATOM 724 CB GLN A 52 2.366 1.556 -13.083 1.00 0.00 C ATOM 725 CG GLN A 52 3.729 1.289 -13.702 1.00 0.00 C ATOM 726 CD GLN A 52 4.817 2.169 -13.118 1.00 0.00 C ATOM 727 OE1 GLN A 52 5.387 1.860 -12.072 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.111 3.274 -13.794 1.00 0.00 N ATOM 0 H GLN A 52 0.447 1.499 -15.347 1.00 0.00 H new ATOM 0 HA GLN A 52 1.531 -0.396 -13.413 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.088 2.593 -13.269 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.437 1.434 -12.002 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.994 0.242 -13.552 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.673 1.452 -14.778 1.00 0.00 H new ATOM 0 HE21 GLN A 52 4.613 3.491 -14.657 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.835 3.905 -13.450 1.00 0.00 H new ATOM 737 N TYR A 53 -0.027 0.930 -11.584 1.00 0.00 N ATOM 738 CA TYR A 53 -1.220 1.205 -10.791 1.00 0.00 C ATOM 739 C TYR A 53 -1.244 2.659 -10.329 1.00 0.00 C ATOM 740 O TYR A 53 -0.202 3.247 -10.037 1.00 0.00 O ATOM 741 CB TYR A 53 -1.279 0.272 -9.580 1.00 0.00 C ATOM 742 CG TYR A 53 -1.119 -1.189 -9.934 1.00 0.00 C ATOM 743 CD1 TYR A 53 0.122 -1.709 -10.282 1.00 0.00 C ATOM 744 CD2 TYR A 53 -2.209 -2.051 -9.919 1.00 0.00 C ATOM 745 CE1 TYR A 53 0.272 -3.043 -10.606 1.00 0.00 C ATOM 746 CE2 TYR A 53 -2.068 -3.387 -10.240 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.825 -3.878 -10.584 1.00 0.00 C ATOM 748 OH TYR A 53 -0.680 -5.208 -10.905 1.00 0.00 O ATOM 0 H TYR A 53 0.808 0.727 -11.034 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.092 1.028 -11.420 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.497 0.554 -8.876 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.232 0.412 -9.070 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.984 -1.059 -10.299 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -3.183 -1.670 -9.652 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.244 -3.430 -10.875 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -2.925 -4.043 -10.222 1.00 0.00 H new ATOM 0 HH TYR A 53 -1.549 -5.657 -10.839 1.00 0.00 H new ATOM 758 N TYR A 54 -2.440 3.232 -10.264 1.00 0.00 N ATOM 759 CA TYR A 54 -2.602 4.617 -9.839 1.00 0.00 C ATOM 760 C TYR A 54 -3.829 4.774 -8.947 1.00 0.00 C ATOM 761 O TYR A 54 -4.939 4.399 -9.326 1.00 0.00 O ATOM 762 CB TYR A 54 -2.722 5.536 -11.056 1.00 0.00 C ATOM 763 CG TYR A 54 -1.498 5.526 -11.945 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.232 4.449 -12.781 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.609 6.593 -11.948 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.115 4.435 -13.594 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.509 6.589 -12.759 1.00 0.00 C ATOM 768 CZ TYR A 54 0.752 5.507 -13.580 1.00 0.00 C ATOM 769 OH TYR A 54 1.866 5.498 -14.388 1.00 0.00 O ATOM 0 H TYR A 54 -3.312 2.759 -10.500 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.719 4.899 -9.265 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.590 5.236 -11.643 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.905 6.555 -10.715 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.910 3.608 -12.796 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.795 7.441 -11.305 1.00 0.00 H new ATOM 0 HE1 TYR A 54 0.078 3.589 -14.237 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.189 7.428 -12.751 1.00 0.00 H new ATOM 0 HH TYR A 54 2.371 6.328 -14.259 1.00 0.00 H new ATOM 779 N CYS A 55 -3.622 5.331 -7.758 1.00 0.00 N ATOM 780 CA CYS A 55 -4.710 5.539 -6.810 1.00 0.00 C ATOM 781 C CYS A 55 -5.735 6.523 -7.366 1.00 0.00 C ATOM 782 O CYS A 55 -5.377 7.536 -7.967 1.00 0.00 O ATOM 783 CB CYS A 55 -4.162 6.054 -5.478 1.00 0.00 C ATOM 784 SG CYS A 55 -3.565 7.774 -5.535 1.00 0.00 S ATOM 0 H CYS A 55 -2.710 5.647 -7.428 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.204 4.581 -6.646 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.943 5.977 -4.722 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.345 5.407 -5.159 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.650 7.886 -6.452 1.00 0.00 H new ATOM 789 N VAL A 56 -7.012 6.218 -7.160 1.00 0.00 N ATOM 790 CA VAL A 56 -8.090 7.075 -7.638 1.00 0.00 C ATOM 791 C VAL A 56 -7.701 8.547 -7.553 1.00 0.00 C ATOM 792 O VAL A 56 -8.049 9.343 -8.424 1.00 0.00 O ATOM 793 CB VAL A 56 -9.385 6.851 -6.834 1.00 0.00 C ATOM 794 CG1 VAL A 56 -9.927 5.450 -7.076 1.00 0.00 C ATOM 795 CG2 VAL A 56 -9.139 7.088 -5.352 1.00 0.00 C ATOM 0 H VAL A 56 -7.325 5.383 -6.665 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.267 6.808 -8.680 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.133 7.568 -7.174 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -10.842 5.309 -6.500 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -10.142 5.321 -8.137 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -9.186 4.714 -6.765 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.064 6.925 -4.799 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -8.376 6.396 -4.995 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.800 8.113 -5.199 1.00 0.00 H new ATOM 805 N ASP A 57 -6.977 8.901 -6.497 1.00 0.00 N ATOM 806 CA ASP A 57 -6.538 10.277 -6.297 1.00 0.00 C ATOM 807 C ASP A 57 -5.630 10.728 -7.437 1.00 0.00 C ATOM 808 O ASP A 57 -5.780 11.830 -7.966 1.00 0.00 O ATOM 809 CB ASP A 57 -5.806 10.413 -4.961 1.00 0.00 C ATOM 810 CG ASP A 57 -6.741 10.777 -3.824 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.335 9.856 -3.227 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.878 11.984 -3.532 1.00 0.00 O ATOM 0 H ASP A 57 -6.682 8.254 -5.766 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.421 10.916 -6.285 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.303 9.474 -4.728 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.032 11.176 -5.050 1.00 0.00 H new ATOM 817 N CYS A 58 -4.686 9.870 -7.810 1.00 0.00 N ATOM 818 CA CYS A 58 -3.752 10.180 -8.885 1.00 0.00 C ATOM 819 C CYS A 58 -4.415 10.010 -10.248 1.00 0.00 C ATOM 820 O CYS A 58 -4.346 10.896 -11.100 1.00 0.00 O ATOM 821 CB CYS A 58 -2.517 9.282 -8.791 1.00 0.00 C ATOM 822 SG CYS A 58 -1.424 9.665 -7.384 1.00 0.00 S ATOM 0 H CYS A 58 -4.548 8.954 -7.383 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.446 11.220 -8.777 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.841 8.244 -8.714 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.946 9.370 -9.715 1.00 0.00 H new ATOM 0 HG CYS A 58 -0.832 10.804 -7.592 1.00 0.00 H new ATOM 827 N TYR A 59 -5.058 8.864 -10.448 1.00 0.00 N ATOM 828 CA TYR A 59 -5.733 8.576 -11.708 1.00 0.00 C ATOM 829 C TYR A 59 -6.415 9.825 -12.259 1.00 0.00 C ATOM 830 O TYR A 59 -6.169 10.230 -13.395 1.00 0.00 O ATOM 831 CB TYR A 59 -6.764 7.462 -11.515 1.00 0.00 C ATOM 832 CG TYR A 59 -7.337 6.937 -12.812 1.00 0.00 C ATOM 833 CD1 TYR A 59 -6.571 6.152 -13.665 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.644 7.226 -13.184 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.090 5.670 -14.851 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.171 6.748 -14.368 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.391 5.971 -15.198 1.00 0.00 C ATOM 838 OH TYR A 59 -8.913 5.493 -16.379 1.00 0.00 O ATOM 0 H TYR A 59 -5.126 8.120 -9.754 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.982 8.247 -12.426 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.300 6.638 -10.973 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.577 7.835 -10.893 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.552 5.915 -13.396 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.258 7.834 -12.537 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.481 5.061 -15.503 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.189 6.982 -14.642 1.00 0.00 H new ATOM 0 HH TYR A 59 -9.841 5.795 -16.472 1.00 0.00 H new ATOM 848 N LYS A 60 -7.272 10.431 -11.445 1.00 0.00 N ATOM 849 CA LYS A 60 -7.989 11.635 -11.847 1.00 0.00 C ATOM 850 C LYS A 60 -7.028 12.681 -12.402 1.00 0.00 C ATOM 851 O LYS A 60 -7.291 13.294 -13.436 1.00 0.00 O ATOM 852 CB LYS A 60 -8.761 12.215 -10.660 1.00 0.00 C ATOM 853 CG LYS A 60 -10.143 11.611 -10.479 1.00 0.00 C ATOM 854 CD LYS A 60 -10.769 12.035 -9.161 1.00 0.00 C ATOM 855 CE LYS A 60 -12.288 12.009 -9.232 1.00 0.00 C ATOM 856 NZ LYS A 60 -12.907 12.897 -8.209 1.00 0.00 N ATOM 0 H LYS A 60 -7.487 10.108 -10.502 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.694 11.362 -12.632 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.183 12.057 -9.750 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.859 13.292 -10.793 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.786 11.918 -11.304 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.074 10.524 -10.517 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.429 11.372 -8.366 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.433 13.039 -8.904 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.610 12.320 -10.226 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.641 10.988 -9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.943 12.851 -8.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.620 12.585 -7.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.591 13.876 -8.362 1.00 0.00 H new ATOM 870 N ASN A 61 -5.912 12.879 -11.708 1.00 0.00 N ATOM 871 CA ASN A 61 -4.910 13.851 -12.133 1.00 0.00 C ATOM 872 C ASN A 61 -4.306 13.457 -13.477 1.00 0.00 C ATOM 873 O ASN A 61 -4.060 14.308 -14.333 1.00 0.00 O ATOM 874 CB ASN A 61 -3.806 13.970 -11.080 1.00 0.00 C ATOM 875 CG ASN A 61 -4.140 14.986 -10.005 1.00 0.00 C ATOM 876 OD1 ASN A 61 -4.723 16.034 -10.285 1.00 0.00 O ATOM 877 ND2 ASN A 61 -3.769 14.680 -8.767 1.00 0.00 N ATOM 0 H ASN A 61 -5.678 12.380 -10.850 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.402 14.817 -12.245 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.642 12.997 -10.618 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.873 14.253 -11.566 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -3.965 15.325 -8.002 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.288 13.800 -8.582 1.00 0.00 H new ATOM 884 N PHE A 62 -4.069 12.162 -13.657 1.00 0.00 N ATOM 885 CA PHE A 62 -3.493 11.655 -14.897 1.00 0.00 C ATOM 886 C PHE A 62 -4.465 11.832 -16.060 1.00 0.00 C ATOM 887 O PHE A 62 -4.128 12.432 -17.080 1.00 0.00 O ATOM 888 CB PHE A 62 -3.124 10.178 -14.746 1.00 0.00 C ATOM 889 CG PHE A 62 -2.784 9.509 -16.047 1.00 0.00 C ATOM 890 CD1 PHE A 62 -1.583 9.775 -16.685 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.666 8.615 -16.633 1.00 0.00 C ATOM 892 CE1 PHE A 62 -1.267 9.161 -17.883 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.355 7.998 -17.830 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.155 8.272 -18.456 1.00 0.00 C ATOM 0 H PHE A 62 -4.267 11.444 -12.960 1.00 0.00 H new ATOM 0 HA PHE A 62 -2.590 12.228 -15.110 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.274 10.091 -14.069 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.956 9.649 -14.281 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.886 10.470 -16.241 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.607 8.398 -16.149 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -0.327 9.376 -18.370 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -4.050 7.302 -18.276 1.00 0.00 H new ATOM 0 HZ PHE A 62 -1.911 7.792 -19.392 1.00 0.00 H new ATOM 904 N VAL A 63 -5.674 11.303 -15.899 1.00 0.00 N ATOM 905 CA VAL A 63 -6.696 11.402 -16.934 1.00 0.00 C ATOM 906 C VAL A 63 -7.057 12.856 -17.212 1.00 0.00 C ATOM 907 O VAL A 63 -7.433 13.210 -18.330 1.00 0.00 O ATOM 908 CB VAL A 63 -7.972 10.634 -16.538 1.00 0.00 C ATOM 909 CG1 VAL A 63 -8.549 11.189 -15.245 1.00 0.00 C ATOM 910 CG2 VAL A 63 -8.998 10.694 -17.659 1.00 0.00 C ATOM 0 H VAL A 63 -5.969 10.801 -15.061 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.277 10.956 -17.836 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.710 9.589 -16.371 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.450 10.635 -14.981 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.814 11.089 -14.446 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -8.798 12.242 -15.380 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.893 10.147 -17.363 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.258 11.733 -17.859 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.579 10.245 -18.560 1.00 0.00 H new