USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 376 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 45 THR OG1 : rot -82:sc= 2.06 USER MOD Set 1.2: A 47 HIS : no HE2:sc= -0.115 K(o=2.6,f=-0.4) USER MOD Set 1.3: A 48 GLN : amide:sc= 0.643 K(o=2.6,f=-0.45!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -147:sc= 2.22 (180deg=0.558) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= 1.63 (180deg=1.23) USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00813) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 120:sc= 1.26 USER MOD Single : A 23 SER OG : rot -33:sc= 0.192 USER MOD Single : A 25 THR OG1 : rot -71:sc= 0.583 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.093 USER MOD Single : A 33 TYR OH : rot -135:sc= 1.33 USER MOD Single : A 39 ASN : amide:sc= 1.53 K(o=1.5,f=-4.7!) USER MOD Single : A 41 ASN : amide:sc= -1.68 K(o=-1.7,f=-6!) USER MOD Single : A 42 ASN :FLIP amide:sc= 1.07 F(o=-0.1,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 14 N ILE A 2 -10.444 -0.333 3.001 1.00 1.01 N ATOM 15 CA ILE A 2 -9.037 -0.530 2.682 1.00 0.84 C ATOM 16 C ILE A 2 -8.500 0.579 1.770 1.00 0.82 C ATOM 17 O ILE A 2 -7.288 0.754 1.653 1.00 1.29 O ATOM 18 CB ILE A 2 -8.821 -1.934 2.088 1.00 0.80 C ATOM 19 CG1 ILE A 2 -9.534 -2.107 0.732 1.00 0.93 C ATOM 20 CG2 ILE A 2 -9.283 -2.991 3.102 1.00 1.02 C ATOM 21 CD1 ILE A 2 -9.288 -3.486 0.115 1.00 1.70 C ATOM 0 HA ILE A 2 -8.461 -0.466 3.605 1.00 0.84 H new ATOM 0 HB ILE A 2 -7.757 -2.065 1.892 1.00 0.80 H new ATOM 0 HG12 ILE A 2 -10.605 -1.958 0.866 1.00 0.93 H new ATOM 0 HG13 ILE A 2 -9.189 -1.337 0.042 1.00 0.93 H new ATOM 0 HG21 ILE A 2 -9.131 -3.986 2.685 1.00 1.02 H new ATOM 0 HG22 ILE A 2 -8.705 -2.891 4.021 1.00 1.02 H new ATOM 0 HG23 ILE A 2 -10.341 -2.847 3.321 1.00 1.02 H new ATOM 0 HD11 ILE A 2 -9.812 -3.557 -0.838 1.00 1.70 H new ATOM 0 HD12 ILE A 2 -8.219 -3.627 -0.047 1.00 1.70 H new ATOM 0 HD13 ILE A 2 -9.658 -4.258 0.790 1.00 1.70 H new ATOM 33 N CYS A 3 -9.391 1.357 1.141 1.00 0.75 N ATOM 34 CA CYS A 3 -8.961 2.554 0.435 1.00 0.80 C ATOM 35 C CYS A 3 -8.675 3.685 1.418 1.00 0.85 C ATOM 36 O CYS A 3 -7.890 4.570 1.111 1.00 1.01 O ATOM 37 CB CYS A 3 -9.983 3.032 -0.602 1.00 0.93 C ATOM 38 SG CYS A 3 -10.859 1.796 -1.586 1.00 1.36 S ATOM 0 H CYS A 3 -10.395 1.177 1.110 1.00 0.75 H new ATOM 0 HA CYS A 3 -8.050 2.283 -0.098 1.00 0.80 H new ATOM 0 HB2 CYS A 3 -10.730 3.629 -0.079 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -9.467 3.699 -1.292 1.00 0.93 H new ATOM 43 N SER A 4 -9.342 3.684 2.577 1.00 0.86 N ATOM 44 CA SER A 4 -9.227 4.752 3.556 1.00 1.01 C ATOM 45 C SER A 4 -8.054 4.435 4.484 1.00 0.85 C ATOM 46 O SER A 4 -7.408 5.350 4.990 1.00 0.89 O ATOM 47 CB SER A 4 -10.527 4.847 4.360 1.00 1.29 C ATOM 48 OG SER A 4 -11.340 5.905 3.898 1.00 1.75 O ATOM 0 H SER A 4 -9.977 2.936 2.856 1.00 0.86 H new ATOM 0 HA SER A 4 -9.053 5.706 3.059 1.00 1.01 H new ATOM 0 HB2 SER A 4 -11.073 3.907 4.285 1.00 1.29 H new ATOM 0 HB3 SER A 4 -10.295 4.998 5.414 1.00 1.29 H new ATOM 0 HG SER A 4 -12.163 5.940 4.428 1.00 1.75 H new ATOM 54 N GLU A 5 -7.780 3.144 4.712 1.00 0.85 N ATOM 55 CA GLU A 5 -6.514 2.753 5.311 1.00 0.78 C ATOM 56 C GLU A 5 -5.385 3.382 4.486 1.00 0.92 C ATOM 57 O GLU A 5 -5.484 3.363 3.262 1.00 1.20 O ATOM 58 CB GLU A 5 -6.325 1.236 5.227 1.00 0.93 C ATOM 59 CG GLU A 5 -7.022 0.384 6.287 1.00 0.96 C ATOM 60 CD GLU A 5 -6.148 -0.838 6.534 1.00 1.84 C ATOM 61 OE1 GLU A 5 -6.228 -1.804 5.737 1.00 2.73 O ATOM 62 OE2 GLU A 5 -5.300 -0.722 7.447 1.00 2.79 O ATOM 0 H GLU A 5 -8.409 2.372 4.493 1.00 0.85 H new ATOM 0 HA GLU A 5 -6.503 3.076 6.352 1.00 0.78 H new ATOM 0 HB2 GLU A 5 -6.672 0.906 4.248 1.00 0.93 H new ATOM 0 HB3 GLU A 5 -5.256 1.026 5.274 1.00 0.93 H new ATOM 0 HG2 GLU A 5 -7.158 0.952 7.208 1.00 0.96 H new ATOM 0 HG3 GLU A 5 -8.014 0.085 5.948 1.00 0.96 H new ATOM 69 N PRO A 6 -4.323 3.907 5.109 1.00 0.93 N ATOM 70 CA PRO A 6 -3.153 4.383 4.398 1.00 1.12 C ATOM 71 C PRO A 6 -2.033 3.332 4.412 1.00 0.92 C ATOM 72 O PRO A 6 -2.111 2.301 5.091 1.00 0.86 O ATOM 73 CB PRO A 6 -2.735 5.617 5.200 1.00 1.42 C ATOM 74 CG PRO A 6 -3.013 5.177 6.640 1.00 1.33 C ATOM 75 CD PRO A 6 -4.271 4.312 6.505 1.00 1.01 C ATOM 0 HA PRO A 6 -3.353 4.594 3.348 1.00 1.12 H new ATOM 0 HB2 PRO A 6 -1.685 5.866 5.046 1.00 1.42 H new ATOM 0 HB3 PRO A 6 -3.315 6.498 4.924 1.00 1.42 H new ATOM 0 HG2 PRO A 6 -2.179 4.612 7.057 1.00 1.33 H new ATOM 0 HG3 PRO A 6 -3.180 6.031 7.297 1.00 1.33 H new ATOM 0 HD2 PRO A 6 -4.222 3.444 7.163 1.00 1.01 H new ATOM 0 HD3 PRO A 6 -5.163 4.873 6.783 1.00 1.01 H new ATOM 83 N LYS A 7 -0.948 3.657 3.700 1.00 1.00 N ATOM 84 CA LYS A 7 0.361 3.053 3.883 1.00 0.78 C ATOM 85 C LYS A 7 0.779 3.148 5.333 1.00 0.66 C ATOM 86 O LYS A 7 0.640 4.200 5.963 1.00 0.91 O ATOM 87 CB LYS A 7 1.389 3.762 2.990 1.00 0.92 C ATOM 88 CG LYS A 7 2.855 3.818 3.428 1.00 0.80 C ATOM 89 CD LYS A 7 3.169 5.025 4.322 1.00 1.81 C ATOM 90 CE LYS A 7 2.436 6.299 3.865 1.00 2.15 C ATOM 91 NZ LYS A 7 1.168 6.545 4.603 1.00 3.17 N ATOM 0 H LYS A 7 -0.964 4.365 2.965 1.00 1.00 H new ATOM 0 HA LYS A 7 0.310 2.001 3.602 1.00 0.78 H new ATOM 0 HB2 LYS A 7 1.358 3.282 2.012 1.00 0.92 H new ATOM 0 HB3 LYS A 7 1.050 4.789 2.852 1.00 0.92 H new ATOM 0 HG2 LYS A 7 3.103 2.902 3.964 1.00 0.80 H new ATOM 0 HG3 LYS A 7 3.491 3.853 2.544 1.00 0.80 H new ATOM 0 HD2 LYS A 7 2.887 4.796 5.350 1.00 1.81 H new ATOM 0 HD3 LYS A 7 4.244 5.206 4.319 1.00 1.81 H new ATOM 0 HE2 LYS A 7 3.096 7.156 3.995 1.00 2.15 H new ATOM 0 HE3 LYS A 7 2.219 6.223 2.799 1.00 2.15 H new ATOM 0 HZ1 LYS A 7 0.480 7.000 3.969 1.00 3.17 H new ATOM 0 HZ2 LYS A 7 0.782 5.640 4.941 1.00 3.17 H new ATOM 0 HZ3 LYS A 7 1.354 7.167 5.416 1.00 3.17 H new ATOM 105 N LYS A 8 1.365 2.044 5.781 1.00 0.69 N ATOM 106 CA LYS A 8 1.946 1.806 7.078 1.00 0.85 C ATOM 107 C LYS A 8 2.946 0.670 6.899 1.00 0.95 C ATOM 108 O LYS A 8 2.580 -0.349 6.315 1.00 1.31 O ATOM 109 CB LYS A 8 0.851 1.391 8.065 1.00 1.16 C ATOM 110 CG LYS A 8 -0.245 0.479 7.482 1.00 1.39 C ATOM 111 CD LYS A 8 -0.684 -0.607 8.476 1.00 1.94 C ATOM 112 CE LYS A 8 -0.081 -1.983 8.149 1.00 3.29 C ATOM 113 NZ LYS A 8 1.391 -1.996 8.101 1.00 4.57 N ATOM 0 H LYS A 8 1.448 1.222 5.182 1.00 0.69 H new ATOM 0 HA LYS A 8 2.431 2.700 7.470 1.00 0.85 H new ATOM 0 HB2 LYS A 8 1.318 0.879 8.907 1.00 1.16 H new ATOM 0 HB3 LYS A 8 0.380 2.291 8.460 1.00 1.16 H new ATOM 0 HG2 LYS A 8 -1.108 1.084 7.202 1.00 1.39 H new ATOM 0 HG3 LYS A 8 0.123 0.008 6.571 1.00 1.39 H new ATOM 0 HD2 LYS A 8 -0.388 -0.314 9.483 1.00 1.94 H new ATOM 0 HD3 LYS A 8 -1.772 -0.680 8.472 1.00 1.94 H new ATOM 0 HE2 LYS A 8 -0.416 -2.702 8.896 1.00 3.29 H new ATOM 0 HE3 LYS A 8 -0.469 -2.319 7.187 1.00 3.29 H new ATOM 0 HZ1 LYS A 8 1.731 -2.978 8.148 1.00 4.57 H new ATOM 0 HZ2 LYS A 8 1.713 -1.560 7.214 1.00 4.57 H new ATOM 0 HZ3 LYS A 8 1.769 -1.460 8.908 1.00 4.57 H new ATOM 127 N VAL A 9 4.166 0.807 7.419 1.00 0.90 N ATOM 128 CA VAL A 9 5.165 -0.251 7.345 1.00 1.11 C ATOM 129 C VAL A 9 4.791 -1.332 8.367 1.00 1.59 C ATOM 130 O VAL A 9 4.038 -2.254 8.059 1.00 2.32 O ATOM 131 CB VAL A 9 6.573 0.356 7.530 1.00 1.01 C ATOM 132 CG1 VAL A 9 7.676 -0.710 7.527 1.00 1.43 C ATOM 133 CG2 VAL A 9 6.872 1.353 6.401 1.00 0.90 C ATOM 0 H VAL A 9 4.485 1.649 7.899 1.00 0.90 H new ATOM 0 HA VAL A 9 5.186 -0.735 6.368 1.00 1.11 H new ATOM 0 HB VAL A 9 6.571 0.853 8.500 1.00 1.01 H new ATOM 0 HG11 VAL A 9 8.646 -0.231 7.660 1.00 1.43 H new ATOM 0 HG12 VAL A 9 7.504 -1.414 8.341 1.00 1.43 H new ATOM 0 HG13 VAL A 9 7.663 -1.244 6.577 1.00 1.43 H new ATOM 0 HG21 VAL A 9 7.867 1.775 6.542 1.00 0.90 H new ATOM 0 HG22 VAL A 9 6.828 0.839 5.441 1.00 0.90 H new ATOM 0 HG23 VAL A 9 6.133 2.154 6.418 1.00 0.90 H new ATOM 143 N GLY A 10 5.223 -1.165 9.618 1.00 1.58 N ATOM 144 CA GLY A 10 5.018 -2.142 10.679 1.00 2.10 C ATOM 145 C GLY A 10 5.881 -3.402 10.510 1.00 1.37 C ATOM 146 O GLY A 10 6.165 -3.836 9.399 1.00 2.32 O ATOM 0 H GLY A 10 5.731 -0.335 9.923 1.00 1.58 H new ATOM 0 HA2 GLY A 10 5.244 -1.680 11.640 1.00 2.10 H new ATOM 0 HA3 GLY A 10 3.967 -2.429 10.703 1.00 2.10 H new ATOM 150 N ARG A 11 6.281 -3.990 11.642 1.00 1.50 N ATOM 151 CA ARG A 11 6.965 -5.270 11.819 1.00 1.91 C ATOM 152 C ARG A 11 8.381 -5.357 11.235 1.00 1.24 C ATOM 153 O ARG A 11 9.306 -5.735 11.949 1.00 1.31 O ATOM 154 CB ARG A 11 6.085 -6.441 11.357 1.00 3.16 C ATOM 155 CG ARG A 11 4.822 -6.583 12.217 1.00 3.59 C ATOM 156 CD ARG A 11 4.163 -7.946 11.971 1.00 5.05 C ATOM 157 NE ARG A 11 2.901 -8.071 12.719 1.00 5.88 N ATOM 158 CZ ARG A 11 2.140 -9.178 12.767 1.00 7.27 C ATOM 159 NH1 ARG A 11 2.521 -10.278 12.107 1.00 8.06 N ATOM 160 NH2 ARG A 11 1.003 -9.181 13.473 1.00 8.21 N ATOM 0 H ARG A 11 6.117 -3.537 12.541 1.00 1.50 H new ATOM 0 HA ARG A 11 7.123 -5.346 12.895 1.00 1.91 H new ATOM 0 HB2 ARG A 11 5.800 -6.292 10.316 1.00 3.16 H new ATOM 0 HB3 ARG A 11 6.660 -7.366 11.401 1.00 3.16 H new ATOM 0 HG2 ARG A 11 5.078 -6.480 13.271 1.00 3.59 H new ATOM 0 HG3 ARG A 11 4.120 -5.784 11.980 1.00 3.59 H new ATOM 0 HD2 ARG A 11 3.971 -8.073 10.906 1.00 5.05 H new ATOM 0 HD3 ARG A 11 4.846 -8.742 12.269 1.00 5.05 H new ATOM 0 HE ARG A 11 2.580 -7.255 13.241 1.00 5.88 H new ATOM 0 HH11 ARG A 11 3.387 -10.275 11.569 1.00 8.06 H new ATOM 0 HH12 ARG A 11 1.945 -11.119 12.142 1.00 8.06 H new ATOM 0 HH21 ARG A 11 0.713 -8.342 13.976 1.00 8.21 H new ATOM 0 HH22 ARG A 11 0.427 -10.022 13.508 1.00 8.21 H new ATOM 174 N CYS A 12 8.551 -5.076 9.945 1.00 1.21 N ATOM 175 CA CYS A 12 9.763 -5.389 9.185 1.00 1.01 C ATOM 176 C CYS A 12 10.091 -4.237 8.242 1.00 1.29 C ATOM 177 O CYS A 12 9.269 -3.347 8.040 1.00 1.67 O ATOM 178 CB CYS A 12 9.548 -6.677 8.383 1.00 1.17 C ATOM 179 SG CYS A 12 9.345 -8.195 9.350 1.00 1.88 S ATOM 0 H CYS A 12 7.835 -4.614 9.385 1.00 1.21 H new ATOM 0 HA CYS A 12 10.596 -5.532 9.874 1.00 1.01 H new ATOM 0 HB2 CYS A 12 8.665 -6.548 7.758 1.00 1.17 H new ATOM 0 HB3 CYS A 12 10.397 -6.809 7.712 1.00 1.17 H new ATOM 184 N LYS A 13 11.304 -4.237 7.682 1.00 1.56 N ATOM 185 CA LYS A 13 11.812 -3.166 6.832 1.00 2.11 C ATOM 186 C LYS A 13 12.460 -3.738 5.564 1.00 1.88 C ATOM 187 O LYS A 13 13.420 -3.165 5.052 1.00 2.87 O ATOM 188 CB LYS A 13 12.818 -2.329 7.639 1.00 2.90 C ATOM 189 CG LYS A 13 12.165 -1.585 8.813 1.00 3.64 C ATOM 190 CD LYS A 13 13.200 -0.867 9.697 1.00 4.11 C ATOM 191 CE LYS A 13 14.181 0.043 8.939 1.00 4.96 C ATOM 192 NZ LYS A 13 13.496 1.033 8.084 1.00 6.19 N ATOM 0 H LYS A 13 11.970 -4.998 7.812 1.00 1.56 H new ATOM 0 HA LYS A 13 10.987 -2.529 6.513 1.00 2.11 H new ATOM 0 HB2 LYS A 13 13.604 -2.981 8.020 1.00 2.90 H new ATOM 0 HB3 LYS A 13 13.296 -1.607 6.978 1.00 2.90 H new ATOM 0 HG2 LYS A 13 11.452 -0.856 8.427 1.00 3.64 H new ATOM 0 HG3 LYS A 13 11.600 -2.293 9.420 1.00 3.64 H new ATOM 0 HD2 LYS A 13 12.670 -0.268 10.438 1.00 4.11 H new ATOM 0 HD3 LYS A 13 13.772 -1.617 10.244 1.00 4.11 H new ATOM 0 HE2 LYS A 13 14.814 0.565 9.656 1.00 4.96 H new ATOM 0 HE3 LYS A 13 14.837 -0.571 8.322 1.00 4.96 H new ATOM 0 HZ1 LYS A 13 14.202 1.641 7.623 1.00 6.19 H new ATOM 0 HZ2 LYS A 13 12.939 0.539 7.358 1.00 6.19 H new ATOM 0 HZ3 LYS A 13 12.864 1.617 8.668 1.00 6.19 H new ATOM 206 N GLY A 14 11.954 -4.859 5.045 1.00 0.93 N ATOM 207 CA GLY A 14 12.463 -5.405 3.797 1.00 0.83 C ATOM 208 C GLY A 14 12.047 -4.516 2.628 1.00 0.84 C ATOM 209 O GLY A 14 10.953 -3.945 2.626 1.00 1.45 O ATOM 0 H GLY A 14 11.199 -5.398 5.469 1.00 0.93 H new ATOM 0 HA2 GLY A 14 13.550 -5.479 3.839 1.00 0.83 H new ATOM 0 HA3 GLY A 14 12.081 -6.415 3.650 1.00 0.83 H new ATOM 213 N TYR A 15 12.902 -4.428 1.609 1.00 0.90 N ATOM 214 CA TYR A 15 12.672 -3.550 0.471 1.00 0.85 C ATOM 215 C TYR A 15 11.722 -4.247 -0.502 1.00 0.71 C ATOM 216 O TYR A 15 12.107 -4.685 -1.583 1.00 0.84 O ATOM 217 CB TYR A 15 14.007 -3.157 -0.173 1.00 0.98 C ATOM 218 CG TYR A 15 13.879 -2.091 -1.247 1.00 0.97 C ATOM 219 CD1 TYR A 15 13.704 -0.744 -0.878 1.00 0.98 C ATOM 220 CD2 TYR A 15 13.881 -2.444 -2.611 1.00 1.01 C ATOM 221 CE1 TYR A 15 13.509 0.238 -1.865 1.00 1.03 C ATOM 222 CE2 TYR A 15 13.659 -1.465 -3.595 1.00 1.05 C ATOM 223 CZ TYR A 15 13.468 -0.125 -3.221 1.00 1.06 C ATOM 224 OH TYR A 15 13.235 0.828 -4.167 1.00 1.14 O ATOM 0 H TYR A 15 13.769 -4.963 1.553 1.00 0.90 H new ATOM 0 HA TYR A 15 12.201 -2.620 0.789 1.00 0.85 H new ATOM 0 HB2 TYR A 15 14.683 -2.798 0.603 1.00 0.98 H new ATOM 0 HB3 TYR A 15 14.465 -4.045 -0.608 1.00 0.98 H new ATOM 0 HD1 TYR A 15 13.720 -0.464 0.165 1.00 0.98 H new ATOM 0 HD2 TYR A 15 14.054 -3.470 -2.901 1.00 1.01 H new ATOM 0 HE1 TYR A 15 13.391 1.273 -1.580 1.00 1.03 H new ATOM 0 HE2 TYR A 15 13.635 -1.743 -4.638 1.00 1.05 H new ATOM 0 HH TYR A 15 13.239 0.415 -5.056 1.00 1.14 H new ATOM 234 N PHE A 16 10.458 -4.324 -0.095 1.00 0.58 N ATOM 235 CA PHE A 16 9.362 -4.815 -0.911 1.00 0.49 C ATOM 236 C PHE A 16 8.590 -3.604 -1.432 1.00 0.46 C ATOM 237 O PHE A 16 7.743 -3.094 -0.699 1.00 0.49 O ATOM 238 CB PHE A 16 8.454 -5.725 -0.073 1.00 0.57 C ATOM 239 CG PHE A 16 9.112 -7.024 0.345 1.00 0.55 C ATOM 240 CD1 PHE A 16 9.101 -8.129 -0.527 1.00 0.57 C ATOM 241 CD2 PHE A 16 9.770 -7.121 1.584 1.00 0.77 C ATOM 242 CE1 PHE A 16 9.717 -9.333 -0.147 1.00 0.69 C ATOM 243 CE2 PHE A 16 10.378 -8.329 1.968 1.00 0.81 C ATOM 244 CZ PHE A 16 10.350 -9.436 1.104 1.00 0.73 C ATOM 0 H PHE A 16 10.164 -4.037 0.839 1.00 0.58 H new ATOM 0 HA PHE A 16 9.736 -5.403 -1.749 1.00 0.49 H new ATOM 0 HB2 PHE A 16 8.137 -5.185 0.819 1.00 0.57 H new ATOM 0 HB3 PHE A 16 7.554 -5.951 -0.645 1.00 0.57 H new ATOM 0 HD1 PHE A 16 8.618 -8.051 -1.490 1.00 0.57 H new ATOM 0 HD2 PHE A 16 9.808 -6.266 2.242 1.00 0.77 H new ATOM 0 HE1 PHE A 16 9.704 -10.180 -0.817 1.00 0.69 H new ATOM 0 HE2 PHE A 16 10.867 -8.406 2.928 1.00 0.81 H new ATOM 0 HZ PHE A 16 10.814 -10.365 1.400 1.00 0.73 H new ATOM 254 N PRO A 17 8.851 -3.109 -2.651 1.00 0.45 N ATOM 255 CA PRO A 17 8.025 -2.063 -3.224 1.00 0.43 C ATOM 256 C PRO A 17 6.610 -2.617 -3.428 1.00 0.50 C ATOM 257 O PRO A 17 6.437 -3.715 -3.956 1.00 0.72 O ATOM 258 CB PRO A 17 8.700 -1.674 -4.542 1.00 0.48 C ATOM 259 CG PRO A 17 9.455 -2.940 -4.944 1.00 0.54 C ATOM 260 CD PRO A 17 9.864 -3.547 -3.601 1.00 0.51 C ATOM 0 HA PRO A 17 7.932 -1.183 -2.588 1.00 0.43 H new ATOM 0 HB2 PRO A 17 7.969 -1.386 -5.297 1.00 0.48 H new ATOM 0 HB3 PRO A 17 9.375 -0.828 -4.413 1.00 0.48 H new ATOM 0 HG2 PRO A 17 8.824 -3.620 -5.517 1.00 0.54 H new ATOM 0 HG3 PRO A 17 10.323 -2.712 -5.563 1.00 0.54 H new ATOM 0 HD2 PRO A 17 9.904 -4.635 -3.658 1.00 0.51 H new ATOM 0 HD3 PRO A 17 10.855 -3.207 -3.302 1.00 0.51 H new ATOM 268 N ARG A 18 5.598 -1.881 -2.978 1.00 0.37 N ATOM 269 CA ARG A 18 4.193 -2.166 -3.212 1.00 0.40 C ATOM 270 C ARG A 18 3.520 -0.857 -3.601 1.00 0.38 C ATOM 271 O ARG A 18 4.147 0.199 -3.568 1.00 0.35 O ATOM 272 CB ARG A 18 3.556 -2.765 -1.943 1.00 0.43 C ATOM 273 CG ARG A 18 4.042 -4.188 -1.633 1.00 0.51 C ATOM 274 CD ARG A 18 3.394 -5.180 -2.602 1.00 0.55 C ATOM 275 NE ARG A 18 3.959 -6.532 -2.505 1.00 1.19 N ATOM 276 CZ ARG A 18 4.859 -7.037 -3.364 1.00 2.00 C ATOM 277 NH1 ARG A 18 5.617 -6.256 -4.130 1.00 3.52 N ATOM 278 NH2 ARG A 18 4.932 -8.355 -3.530 1.00 2.53 N ATOM 0 H ARG A 18 5.743 -1.040 -2.420 1.00 0.37 H new ATOM 0 HA ARG A 18 4.070 -2.897 -4.011 1.00 0.40 H new ATOM 0 HB2 ARG A 18 3.779 -2.119 -1.094 1.00 0.43 H new ATOM 0 HB3 ARG A 18 2.472 -2.776 -2.059 1.00 0.43 H new ATOM 0 HG2 ARG A 18 5.127 -4.238 -1.719 1.00 0.51 H new ATOM 0 HG3 ARG A 18 3.791 -4.452 -0.606 1.00 0.51 H new ATOM 0 HD2 ARG A 18 2.323 -5.225 -2.404 1.00 0.55 H new ATOM 0 HD3 ARG A 18 3.515 -4.814 -3.622 1.00 0.55 H new ATOM 0 HE ARG A 18 3.648 -7.125 -1.736 1.00 1.19 H new ATOM 0 HH11 ARG A 18 5.523 -5.242 -4.075 1.00 3.52 H new ATOM 0 HH12 ARG A 18 6.291 -6.672 -4.772 1.00 3.52 H new ATOM 0 HH21 ARG A 18 4.308 -8.970 -3.008 1.00 2.53 H new ATOM 0 HH22 ARG A 18 5.612 -8.750 -4.180 1.00 2.53 H new ATOM 292 N PHE A 19 2.242 -0.927 -3.960 1.00 0.44 N ATOM 293 CA PHE A 19 1.392 0.218 -4.209 1.00 0.44 C ATOM 294 C PHE A 19 0.356 0.289 -3.109 1.00 0.42 C ATOM 295 O PHE A 19 -0.095 -0.743 -2.621 1.00 0.43 O ATOM 296 CB PHE A 19 0.713 0.079 -5.569 1.00 0.45 C ATOM 297 CG PHE A 19 1.546 0.658 -6.693 1.00 0.40 C ATOM 298 CD1 PHE A 19 2.581 -0.104 -7.264 1.00 0.45 C ATOM 299 CD2 PHE A 19 1.337 1.984 -7.114 1.00 0.38 C ATOM 300 CE1 PHE A 19 3.364 0.437 -8.297 1.00 0.46 C ATOM 301 CE2 PHE A 19 2.133 2.531 -8.135 1.00 0.39 C ATOM 302 CZ PHE A 19 3.136 1.752 -8.737 1.00 0.42 C ATOM 0 H PHE A 19 1.759 -1.816 -4.088 1.00 0.44 H new ATOM 0 HA PHE A 19 1.986 1.132 -4.218 1.00 0.44 H new ATOM 0 HB2 PHE A 19 0.520 -0.975 -5.769 1.00 0.45 H new ATOM 0 HB3 PHE A 19 -0.254 0.581 -5.542 1.00 0.45 H new ATOM 0 HD1 PHE A 19 2.774 -1.105 -6.908 1.00 0.45 H new ATOM 0 HD2 PHE A 19 0.565 2.582 -6.653 1.00 0.38 H new ATOM 0 HE1 PHE A 19 4.141 -0.158 -8.753 1.00 0.46 H new ATOM 0 HE2 PHE A 19 1.974 3.550 -8.457 1.00 0.39 H new ATOM 0 HZ PHE A 19 3.732 2.164 -9.538 1.00 0.42 H new ATOM 312 N TYR A 20 -0.043 1.499 -2.737 1.00 0.45 N ATOM 313 CA TYR A 20 -1.118 1.724 -1.802 1.00 0.46 C ATOM 314 C TYR A 20 -2.071 2.730 -2.429 1.00 0.40 C ATOM 315 O TYR A 20 -1.651 3.548 -3.253 1.00 0.43 O ATOM 316 CB TYR A 20 -0.549 2.180 -0.457 1.00 0.61 C ATOM 317 CG TYR A 20 0.000 3.591 -0.368 1.00 0.67 C ATOM 318 CD1 TYR A 20 1.233 3.903 -0.965 1.00 0.72 C ATOM 319 CD2 TYR A 20 -0.621 4.538 0.466 1.00 0.72 C ATOM 320 CE1 TYR A 20 1.841 5.145 -0.728 1.00 0.81 C ATOM 321 CE2 TYR A 20 0.016 5.760 0.744 1.00 0.80 C ATOM 322 CZ TYR A 20 1.239 6.071 0.130 1.00 0.85 C ATOM 323 OH TYR A 20 1.890 7.227 0.428 1.00 0.96 O ATOM 0 H TYR A 20 0.382 2.358 -3.086 1.00 0.45 H new ATOM 0 HA TYR A 20 -1.676 0.811 -1.596 1.00 0.46 H new ATOM 0 HB2 TYR A 20 -1.334 2.077 0.292 1.00 0.61 H new ATOM 0 HB3 TYR A 20 0.249 1.491 -0.179 1.00 0.61 H new ATOM 0 HD1 TYR A 20 1.715 3.183 -1.610 1.00 0.72 H new ATOM 0 HD2 TYR A 20 -1.590 4.326 0.894 1.00 0.72 H new ATOM 0 HE1 TYR A 20 2.777 5.387 -1.210 1.00 0.81 H new ATOM 0 HE2 TYR A 20 -0.436 6.460 1.431 1.00 0.80 H new ATOM 0 HH TYR A 20 1.346 7.991 0.144 1.00 0.96 H new ATOM 333 N PHE A 21 -3.350 2.660 -2.052 1.00 0.40 N ATOM 334 CA PHE A 21 -4.234 3.790 -2.254 1.00 0.39 C ATOM 335 C PHE A 21 -3.826 4.771 -1.168 1.00 0.44 C ATOM 336 O PHE A 21 -4.165 4.571 -0.004 1.00 0.50 O ATOM 337 CB PHE A 21 -5.711 3.372 -2.157 1.00 0.43 C ATOM 338 CG PHE A 21 -6.711 4.473 -2.468 1.00 0.48 C ATOM 339 CD1 PHE A 21 -6.884 5.534 -1.558 1.00 0.75 C ATOM 340 CD2 PHE A 21 -7.609 4.334 -3.545 1.00 1.14 C ATOM 341 CE1 PHE A 21 -7.924 6.458 -1.727 1.00 0.70 C ATOM 342 CE2 PHE A 21 -8.665 5.252 -3.700 1.00 1.48 C ATOM 343 CZ PHE A 21 -8.798 6.335 -2.814 1.00 0.97 C ATOM 0 H PHE A 21 -3.782 1.846 -1.614 1.00 0.40 H new ATOM 0 HA PHE A 21 -4.146 4.230 -3.247 1.00 0.39 H new ATOM 0 HB2 PHE A 21 -5.884 2.541 -2.841 1.00 0.43 H new ATOM 0 HB3 PHE A 21 -5.903 3.001 -1.150 1.00 0.43 H new ATOM 0 HD1 PHE A 21 -6.208 5.637 -0.722 1.00 0.75 H new ATOM 0 HD2 PHE A 21 -7.487 3.525 -4.250 1.00 1.14 H new ATOM 0 HE1 PHE A 21 -8.051 7.264 -1.020 1.00 0.70 H new ATOM 0 HE2 PHE A 21 -9.376 5.124 -4.503 1.00 1.48 H new ATOM 0 HZ PHE A 21 -9.573 7.071 -2.971 1.00 0.97 H new ATOM 353 N ASP A 22 -3.071 5.794 -1.547 1.00 0.47 N ATOM 354 CA ASP A 22 -2.732 6.879 -0.661 1.00 0.56 C ATOM 355 C ASP A 22 -4.008 7.684 -0.485 1.00 0.58 C ATOM 356 O ASP A 22 -4.498 8.280 -1.443 1.00 0.56 O ATOM 357 CB ASP A 22 -1.589 7.682 -1.287 1.00 0.58 C ATOM 358 CG ASP A 22 -1.211 8.846 -0.409 1.00 0.71 C ATOM 359 OD1 ASP A 22 -2.061 9.751 -0.357 1.00 1.39 O ATOM 360 OD2 ASP A 22 -0.096 8.848 0.153 1.00 2.24 O ATOM 0 H ASP A 22 -2.679 5.887 -2.484 1.00 0.47 H new ATOM 0 HA ASP A 22 -2.378 6.554 0.317 1.00 0.56 H new ATOM 0 HB2 ASP A 22 -0.723 7.036 -1.436 1.00 0.58 H new ATOM 0 HB3 ASP A 22 -1.889 8.044 -2.270 1.00 0.58 H new ATOM 365 N SER A 23 -4.594 7.628 0.710 1.00 0.74 N ATOM 366 CA SER A 23 -5.842 8.317 1.000 1.00 0.82 C ATOM 367 C SER A 23 -5.545 9.749 1.429 1.00 0.99 C ATOM 368 O SER A 23 -6.457 10.572 1.479 1.00 1.13 O ATOM 369 CB SER A 23 -6.629 7.575 2.082 1.00 0.95 C ATOM 370 OG SER A 23 -7.928 8.132 2.190 1.00 1.07 O ATOM 0 H SER A 23 -4.215 7.105 1.499 1.00 0.74 H new ATOM 0 HA SER A 23 -6.456 8.339 0.100 1.00 0.82 H new ATOM 0 HB2 SER A 23 -6.696 6.515 1.835 1.00 0.95 H new ATOM 0 HB3 SER A 23 -6.110 7.648 3.038 1.00 0.95 H new ATOM 0 HG SER A 23 -7.889 9.093 2.001 1.00 1.07 H new ATOM 376 N GLU A 24 -4.283 10.023 1.757 1.00 1.08 N ATOM 377 CA GLU A 24 -3.782 11.288 2.224 1.00 1.37 C ATOM 378 C GLU A 24 -4.007 12.284 1.066 1.00 1.27 C ATOM 379 O GLU A 24 -4.505 13.390 1.262 1.00 1.54 O ATOM 380 CB GLU A 24 -2.288 11.061 2.534 1.00 1.50 C ATOM 381 CG GLU A 24 -2.041 10.160 3.766 1.00 1.94 C ATOM 382 CD GLU A 24 -1.833 8.674 3.403 1.00 3.34 C ATOM 383 OE1 GLU A 24 -2.711 8.103 2.711 1.00 4.35 O ATOM 384 OE2 GLU A 24 -0.804 8.106 3.852 1.00 4.25 O ATOM 0 H GLU A 24 -3.550 9.317 1.695 1.00 1.08 H new ATOM 0 HA GLU A 24 -4.268 11.678 3.118 1.00 1.37 H new ATOM 0 HB2 GLU A 24 -1.809 10.612 1.664 1.00 1.50 H new ATOM 0 HB3 GLU A 24 -1.809 12.026 2.698 1.00 1.50 H new ATOM 0 HG2 GLU A 24 -1.164 10.522 4.302 1.00 1.94 H new ATOM 0 HG3 GLU A 24 -2.889 10.246 4.446 1.00 1.94 H new ATOM 391 N THR A 25 -3.677 11.843 -0.153 1.00 0.95 N ATOM 392 CA THR A 25 -3.938 12.482 -1.441 1.00 0.88 C ATOM 393 C THR A 25 -5.265 12.002 -2.048 1.00 0.92 C ATOM 394 O THR A 25 -5.971 12.778 -2.690 1.00 1.21 O ATOM 395 CB THR A 25 -2.789 12.152 -2.413 1.00 0.73 C ATOM 396 OG1 THR A 25 -2.745 10.767 -2.657 1.00 0.65 O ATOM 397 CG2 THR A 25 -1.433 12.625 -1.879 1.00 0.89 C ATOM 0 H THR A 25 -3.181 10.959 -0.270 1.00 0.95 H new ATOM 0 HA THR A 25 -4.006 13.558 -1.280 1.00 0.88 H new ATOM 0 HB THR A 25 -2.986 12.685 -3.343 1.00 0.73 H new ATOM 0 HG1 THR A 25 -2.430 10.303 -1.853 1.00 0.65 H new ATOM 0 HG21 THR A 25 -0.651 12.372 -2.596 1.00 0.89 H new ATOM 0 HG22 THR A 25 -1.456 13.705 -1.733 1.00 0.89 H new ATOM 0 HG23 THR A 25 -1.226 12.135 -0.928 1.00 0.89 H new ATOM 405 N GLY A 26 -5.551 10.700 -1.939 1.00 0.75 N ATOM 406 CA GLY A 26 -6.641 10.004 -2.613 1.00 0.77 C ATOM 407 C GLY A 26 -6.190 9.339 -3.922 1.00 0.69 C ATOM 408 O GLY A 26 -7.018 9.098 -4.804 1.00 1.04 O ATOM 0 H GLY A 26 -4.999 10.077 -1.349 1.00 0.75 H new ATOM 0 HA2 GLY A 26 -7.052 9.246 -1.946 1.00 0.77 H new ATOM 0 HA3 GLY A 26 -7.443 10.710 -2.825 1.00 0.77 H new ATOM 412 N LYS A 27 -4.895 9.060 -4.096 1.00 0.46 N ATOM 413 CA LYS A 27 -4.270 8.626 -5.347 1.00 0.42 C ATOM 414 C LYS A 27 -3.607 7.256 -5.132 1.00 0.28 C ATOM 415 O LYS A 27 -3.189 6.940 -4.027 1.00 0.37 O ATOM 416 CB LYS A 27 -3.222 9.676 -5.771 1.00 0.66 C ATOM 417 CG LYS A 27 -3.757 10.932 -6.483 1.00 1.15 C ATOM 418 CD LYS A 27 -4.785 11.710 -5.650 1.00 2.64 C ATOM 419 CE LYS A 27 -4.780 13.225 -5.899 1.00 3.49 C ATOM 420 NZ LYS A 27 -5.127 13.579 -7.289 1.00 4.53 N ATOM 0 H LYS A 27 -4.223 9.134 -3.332 1.00 0.46 H new ATOM 0 HA LYS A 27 -5.018 8.532 -6.134 1.00 0.42 H new ATOM 0 HB2 LYS A 27 -2.678 9.994 -4.881 1.00 0.66 H new ATOM 0 HB3 LYS A 27 -2.501 9.192 -6.429 1.00 0.66 H new ATOM 0 HG2 LYS A 27 -2.921 11.589 -6.722 1.00 1.15 H new ATOM 0 HG3 LYS A 27 -4.213 10.639 -7.429 1.00 1.15 H new ATOM 0 HD2 LYS A 27 -5.780 11.321 -5.866 1.00 2.64 H new ATOM 0 HD3 LYS A 27 -4.593 11.526 -4.593 1.00 2.64 H new ATOM 0 HE2 LYS A 27 -5.487 13.702 -5.220 1.00 3.49 H new ATOM 0 HE3 LYS A 27 -3.793 13.624 -5.663 1.00 3.49 H new ATOM 0 HZ1 LYS A 27 -5.108 14.613 -7.399 1.00 4.53 H new ATOM 0 HZ2 LYS A 27 -4.438 13.149 -7.939 1.00 4.53 H new ATOM 0 HZ3 LYS A 27 -6.080 13.225 -7.510 1.00 4.53 H new ATOM 434 N CYS A 28 -3.497 6.417 -6.169 1.00 0.30 N ATOM 435 CA CYS A 28 -2.663 5.225 -6.092 1.00 0.31 C ATOM 436 C CYS A 28 -1.203 5.664 -6.146 1.00 0.35 C ATOM 437 O CYS A 28 -0.867 6.563 -6.915 1.00 0.58 O ATOM 438 CB CYS A 28 -2.984 4.254 -7.231 1.00 0.37 C ATOM 439 SG CYS A 28 -4.626 3.498 -7.147 1.00 0.46 S ATOM 0 H CYS A 28 -3.973 6.545 -7.062 1.00 0.30 H new ATOM 0 HA CYS A 28 -2.859 4.696 -5.159 1.00 0.31 H new ATOM 0 HB2 CYS A 28 -2.892 4.785 -8.178 1.00 0.37 H new ATOM 0 HB3 CYS A 28 -2.235 3.462 -7.236 1.00 0.37 H new ATOM 444 N THR A 29 -0.337 5.092 -5.309 1.00 0.36 N ATOM 445 CA THR A 29 1.029 5.588 -5.129 1.00 0.45 C ATOM 446 C THR A 29 1.917 4.436 -4.640 1.00 0.44 C ATOM 447 O THR A 29 1.406 3.554 -3.955 1.00 0.45 O ATOM 448 CB THR A 29 0.951 6.750 -4.122 1.00 0.56 C ATOM 449 OG1 THR A 29 0.271 7.848 -4.704 1.00 0.78 O ATOM 450 CG2 THR A 29 2.291 7.275 -3.613 1.00 0.61 C ATOM 0 H THR A 29 -0.560 4.276 -4.739 1.00 0.36 H new ATOM 0 HA THR A 29 1.471 5.953 -6.056 1.00 0.45 H new ATOM 0 HB THR A 29 0.427 6.324 -3.267 1.00 0.56 H new ATOM 0 HG1 THR A 29 0.223 8.583 -4.058 1.00 0.78 H new ATOM 0 HG21 THR A 29 2.119 8.091 -2.911 1.00 0.61 H new ATOM 0 HG22 THR A 29 2.830 6.471 -3.111 1.00 0.61 H new ATOM 0 HG23 THR A 29 2.882 7.638 -4.453 1.00 0.61 H new ATOM 458 N PRO A 30 3.211 4.387 -5.005 1.00 0.45 N ATOM 459 CA PRO A 30 4.135 3.360 -4.540 1.00 0.44 C ATOM 460 C PRO A 30 4.606 3.626 -3.103 1.00 0.50 C ATOM 461 O PRO A 30 4.688 4.776 -2.679 1.00 0.64 O ATOM 462 CB PRO A 30 5.308 3.395 -5.520 1.00 0.52 C ATOM 463 CG PRO A 30 5.332 4.855 -5.973 1.00 0.58 C ATOM 464 CD PRO A 30 3.855 5.237 -5.994 1.00 0.50 C ATOM 0 HA PRO A 30 3.657 2.381 -4.514 1.00 0.44 H new ATOM 0 HB2 PRO A 30 6.243 3.105 -5.041 1.00 0.52 H new ATOM 0 HB3 PRO A 30 5.155 2.715 -6.358 1.00 0.52 H new ATOM 0 HG2 PRO A 30 5.900 5.481 -5.285 1.00 0.58 H new ATOM 0 HG3 PRO A 30 5.790 4.964 -6.956 1.00 0.58 H new ATOM 0 HD2 PRO A 30 3.720 6.291 -5.751 1.00 0.50 H new ATOM 0 HD3 PRO A 30 3.425 5.081 -6.983 1.00 0.50 H new ATOM 472 N PHE A 31 4.957 2.571 -2.362 1.00 0.43 N ATOM 473 CA PHE A 31 5.570 2.648 -1.038 1.00 0.47 C ATOM 474 C PHE A 31 6.453 1.421 -0.831 1.00 0.46 C ATOM 475 O PHE A 31 6.260 0.405 -1.494 1.00 0.42 O ATOM 476 CB PHE A 31 4.502 2.764 0.066 1.00 0.48 C ATOM 477 CG PHE A 31 3.806 1.479 0.492 1.00 0.43 C ATOM 478 CD1 PHE A 31 2.963 0.794 -0.403 1.00 0.51 C ATOM 479 CD2 PHE A 31 3.903 1.034 1.825 1.00 0.39 C ATOM 480 CE1 PHE A 31 2.180 -0.284 0.048 1.00 0.47 C ATOM 481 CE2 PHE A 31 3.069 0.002 2.291 1.00 0.46 C ATOM 482 CZ PHE A 31 2.215 -0.666 1.399 1.00 0.42 C ATOM 0 H PHE A 31 4.817 1.612 -2.679 1.00 0.43 H new ATOM 0 HA PHE A 31 6.184 3.546 -0.976 1.00 0.47 H new ATOM 0 HB2 PHE A 31 4.971 3.203 0.946 1.00 0.48 H new ATOM 0 HB3 PHE A 31 3.740 3.466 -0.272 1.00 0.48 H new ATOM 0 HD1 PHE A 31 2.917 1.097 -1.439 1.00 0.51 H new ATOM 0 HD2 PHE A 31 4.621 1.487 2.492 1.00 0.39 H new ATOM 0 HE1 PHE A 31 1.550 -0.820 -0.647 1.00 0.47 H new ATOM 0 HE2 PHE A 31 3.085 -0.277 3.334 1.00 0.46 H new ATOM 0 HZ PHE A 31 1.587 -1.471 1.751 1.00 0.42 H new ATOM 492 N ILE A 32 7.419 1.503 0.086 1.00 0.54 N ATOM 493 CA ILE A 32 8.155 0.330 0.535 1.00 0.48 C ATOM 494 C ILE A 32 7.322 -0.275 1.660 1.00 0.43 C ATOM 495 O ILE A 32 7.064 0.384 2.666 1.00 0.49 O ATOM 496 CB ILE A 32 9.589 0.702 0.960 1.00 0.52 C ATOM 497 CG1 ILE A 32 10.528 0.805 -0.257 1.00 0.83 C ATOM 498 CG2 ILE A 32 10.193 -0.358 1.896 1.00 0.58 C ATOM 499 CD1 ILE A 32 10.027 1.708 -1.388 1.00 0.67 C ATOM 0 H ILE A 32 7.707 2.375 0.531 1.00 0.54 H new ATOM 0 HA ILE A 32 8.292 -0.403 -0.260 1.00 0.48 H new ATOM 0 HB ILE A 32 9.509 1.663 1.468 1.00 0.52 H new ATOM 0 HG12 ILE A 32 11.496 1.175 0.081 1.00 0.83 H new ATOM 0 HG13 ILE A 32 10.691 -0.196 -0.657 1.00 0.83 H new ATOM 0 HG21 ILE A 32 11.204 -0.063 2.175 1.00 0.58 H new ATOM 0 HG22 ILE A 32 9.579 -0.444 2.793 1.00 0.58 H new ATOM 0 HG23 ILE A 32 10.224 -1.320 1.384 1.00 0.58 H new ATOM 0 HD11 ILE A 32 10.756 1.715 -2.198 1.00 0.67 H new ATOM 0 HD12 ILE A 32 9.075 1.330 -1.760 1.00 0.67 H new ATOM 0 HD13 ILE A 32 9.893 2.722 -1.012 1.00 0.67 H new ATOM 511 N TYR A 33 6.876 -1.514 1.466 1.00 0.42 N ATOM 512 CA TYR A 33 5.963 -2.184 2.370 1.00 0.49 C ATOM 513 C TYR A 33 6.680 -2.582 3.660 1.00 1.03 C ATOM 514 O TYR A 33 6.210 -2.250 4.743 1.00 2.84 O ATOM 515 CB TYR A 33 5.309 -3.353 1.617 1.00 0.43 C ATOM 516 CG TYR A 33 4.640 -4.439 2.434 1.00 0.52 C ATOM 517 CD1 TYR A 33 4.063 -4.158 3.685 1.00 0.74 C ATOM 518 CD2 TYR A 33 4.624 -5.758 1.945 1.00 0.60 C ATOM 519 CE1 TYR A 33 3.642 -5.209 4.510 1.00 1.01 C ATOM 520 CE2 TYR A 33 4.086 -6.793 2.727 1.00 0.83 C ATOM 521 CZ TYR A 33 3.621 -6.525 4.025 1.00 1.01 C ATOM 522 OH TYR A 33 3.291 -7.557 4.855 1.00 1.34 O ATOM 0 H TYR A 33 7.146 -2.083 0.664 1.00 0.42 H new ATOM 0 HA TYR A 33 5.161 -1.519 2.691 1.00 0.49 H new ATOM 0 HB2 TYR A 33 4.563 -2.938 0.939 1.00 0.43 H new ATOM 0 HB3 TYR A 33 6.075 -3.823 1.000 1.00 0.43 H new ATOM 0 HD1 TYR A 33 3.945 -3.135 4.009 1.00 0.74 H new ATOM 0 HD2 TYR A 33 5.026 -5.975 0.966 1.00 0.60 H new ATOM 0 HE1 TYR A 33 3.332 -5.005 5.524 1.00 1.01 H new ATOM 0 HE2 TYR A 33 4.030 -7.796 2.330 1.00 0.83 H new ATOM 0 HH TYR A 33 3.923 -8.295 4.726 1.00 1.34 H new ATOM 532 N GLY A 34 7.793 -3.311 3.558 1.00 0.93 N ATOM 533 CA GLY A 34 8.475 -3.867 4.721 1.00 0.76 C ATOM 534 C GLY A 34 8.487 -5.392 4.677 1.00 0.78 C ATOM 535 O GLY A 34 9.398 -6.010 5.225 1.00 1.14 O ATOM 0 H GLY A 34 8.243 -3.530 2.669 1.00 0.93 H new ATOM 0 HA2 GLY A 34 9.498 -3.494 4.759 1.00 0.76 H new ATOM 0 HA3 GLY A 34 7.979 -3.531 5.632 1.00 0.76 H new ATOM 539 N GLY A 35 7.488 -5.999 4.025 1.00 0.81 N ATOM 540 CA GLY A 35 7.396 -7.441 3.814 1.00 0.97 C ATOM 541 C GLY A 35 6.414 -8.083 4.787 1.00 1.01 C ATOM 542 O GLY A 35 5.573 -8.893 4.396 1.00 1.50 O ATOM 0 H GLY A 35 6.705 -5.485 3.622 1.00 0.81 H new ATOM 0 HA2 GLY A 35 7.080 -7.641 2.790 1.00 0.97 H new ATOM 0 HA3 GLY A 35 8.381 -7.892 3.937 1.00 0.97 H new ATOM 546 N CYS A 36 6.507 -7.704 6.060 1.00 1.00 N ATOM 547 CA CYS A 36 5.678 -8.222 7.139 1.00 1.11 C ATOM 548 C CYS A 36 4.665 -7.151 7.537 1.00 1.19 C ATOM 549 O CYS A 36 4.921 -5.965 7.354 1.00 1.84 O ATOM 550 CB CYS A 36 6.555 -8.520 8.359 1.00 1.54 C ATOM 551 SG CYS A 36 8.149 -9.335 8.091 1.00 2.64 S ATOM 0 H CYS A 36 7.182 -7.007 6.375 1.00 1.00 H new ATOM 0 HA CYS A 36 5.174 -9.130 6.806 1.00 1.11 H new ATOM 0 HB2 CYS A 36 6.746 -7.576 8.870 1.00 1.54 H new ATOM 0 HB3 CYS A 36 5.975 -9.141 9.042 1.00 1.54 H new ATOM 556 N GLY A 37 3.554 -7.553 8.157 1.00 1.23 N ATOM 557 CA GLY A 37 2.663 -6.614 8.827 1.00 1.42 C ATOM 558 C GLY A 37 1.830 -5.770 7.861 1.00 1.30 C ATOM 559 O GLY A 37 1.494 -4.631 8.186 1.00 2.17 O ATOM 0 H GLY A 37 3.252 -8.526 8.207 1.00 1.23 H new ATOM 0 HA2 GLY A 37 1.993 -7.167 9.485 1.00 1.42 H new ATOM 0 HA3 GLY A 37 3.255 -5.952 9.459 1.00 1.42 H new ATOM 563 N GLY A 38 1.484 -6.303 6.687 1.00 1.27 N ATOM 564 CA GLY A 38 0.620 -5.615 5.736 1.00 1.49 C ATOM 565 C GLY A 38 -0.792 -5.424 6.289 1.00 1.33 C ATOM 566 O GLY A 38 -1.214 -6.138 7.197 1.00 2.04 O ATOM 0 H GLY A 38 1.796 -7.222 6.373 1.00 1.27 H new ATOM 0 HA2 GLY A 38 1.049 -4.643 5.491 1.00 1.49 H new ATOM 0 HA3 GLY A 38 0.573 -6.185 4.808 1.00 1.49 H new ATOM 570 N ASN A 39 -1.511 -4.445 5.735 1.00 0.83 N ATOM 571 CA ASN A 39 -2.932 -4.203 5.962 1.00 0.64 C ATOM 572 C ASN A 39 -3.672 -4.378 4.635 1.00 0.67 C ATOM 573 O ASN A 39 -3.117 -4.973 3.713 1.00 0.86 O ATOM 574 CB ASN A 39 -3.142 -2.815 6.577 1.00 0.62 C ATOM 575 CG ASN A 39 -2.665 -1.651 5.695 1.00 0.66 C ATOM 576 OD1 ASN A 39 -1.905 -1.850 4.752 1.00 1.05 O ATOM 577 ND2 ASN A 39 -3.047 -0.424 6.038 1.00 0.70 N ATOM 0 H ASN A 39 -1.098 -3.772 5.089 1.00 0.83 H new ATOM 0 HA ASN A 39 -3.337 -4.921 6.676 1.00 0.64 H new ATOM 0 HB2 ASN A 39 -4.203 -2.682 6.790 1.00 0.62 H new ATOM 0 HB3 ASN A 39 -2.617 -2.771 7.531 1.00 0.62 H new ATOM 0 HD21 ASN A 39 -2.707 0.382 5.512 1.00 0.70 H new ATOM 0 HD22 ASN A 39 -3.680 -0.289 6.827 1.00 0.70 H new ATOM 584 N GLY A 40 -4.909 -3.887 4.503 1.00 0.71 N ATOM 585 CA GLY A 40 -5.640 -4.045 3.255 1.00 0.87 C ATOM 586 C GLY A 40 -5.021 -3.170 2.168 1.00 0.62 C ATOM 587 O GLY A 40 -4.939 -3.552 1.001 1.00 0.62 O ATOM 0 H GLY A 40 -5.413 -3.386 5.235 1.00 0.71 H new ATOM 0 HA2 GLY A 40 -5.623 -5.090 2.945 1.00 0.87 H new ATOM 0 HA3 GLY A 40 -6.685 -3.773 3.400 1.00 0.87 H new ATOM 591 N ASN A 41 -4.588 -1.976 2.568 1.00 0.53 N ATOM 592 CA ASN A 41 -4.049 -0.936 1.705 1.00 0.57 C ATOM 593 C ASN A 41 -2.622 -1.266 1.250 1.00 0.51 C ATOM 594 O ASN A 41 -1.686 -0.522 1.534 1.00 0.54 O ATOM 595 CB ASN A 41 -4.114 0.354 2.521 1.00 0.71 C ATOM 596 CG ASN A 41 -3.872 1.610 1.711 1.00 1.03 C ATOM 597 OD1 ASN A 41 -2.887 2.304 1.907 1.00 2.69 O ATOM 598 ND2 ASN A 41 -4.815 1.974 0.856 1.00 0.69 N ATOM 0 H ASN A 41 -4.606 -1.698 3.549 1.00 0.53 H new ATOM 0 HA ASN A 41 -4.623 -0.841 0.783 1.00 0.57 H new ATOM 0 HB2 ASN A 41 -5.093 0.423 2.995 1.00 0.71 H new ATOM 0 HB3 ASN A 41 -3.376 0.303 3.321 1.00 0.71 H new ATOM 0 HD21 ASN A 41 -4.728 2.852 0.344 1.00 0.69 H new ATOM 0 HD22 ASN A 41 -5.629 1.377 0.710 1.00 0.69 H new ATOM 605 N ASN A 42 -2.440 -2.405 0.575 1.00 0.49 N ATOM 606 CA ASN A 42 -1.129 -3.030 0.418 1.00 0.51 C ATOM 607 C ASN A 42 -1.108 -3.907 -0.838 1.00 0.54 C ATOM 608 O ASN A 42 -1.215 -5.130 -0.748 1.00 0.77 O ATOM 609 CB ASN A 42 -0.849 -3.840 1.693 1.00 0.63 C ATOM 610 CG ASN A 42 0.589 -4.327 1.793 1.00 0.87 C ATOM 611 OD1 ASN A 42 1.000 -5.246 0.928 1.00 2.05 O flip ATOM 612 ND2 ASN A 42 1.329 -3.886 2.664 1.00 1.06 N flip ATOM 0 H ASN A 42 -3.198 -2.917 0.124 1.00 0.49 H new ATOM 0 HA ASN A 42 -0.348 -2.282 0.287 1.00 0.51 H new ATOM 0 HB2 ASN A 42 -1.078 -3.225 2.563 1.00 0.63 H new ATOM 0 HB3 ASN A 42 -1.519 -4.699 1.724 1.00 0.63 H new ATOM 0 HD21 ASN A 42 0.986 -3.180 3.315 1.00 1.06 H new ATOM 0 HD22 ASN A 42 2.288 -4.225 2.738 1.00 1.06 H new ATOM 619 N PHE A 43 -0.965 -3.290 -2.012 1.00 0.44 N ATOM 620 CA PHE A 43 -1.235 -3.911 -3.304 1.00 0.47 C ATOM 621 C PHE A 43 0.057 -4.152 -4.074 1.00 0.53 C ATOM 622 O PHE A 43 1.031 -3.432 -3.888 1.00 0.61 O ATOM 623 CB PHE A 43 -2.143 -2.977 -4.109 1.00 0.40 C ATOM 624 CG PHE A 43 -3.465 -2.685 -3.429 1.00 0.44 C ATOM 625 CD1 PHE A 43 -4.401 -3.720 -3.254 1.00 0.61 C ATOM 626 CD2 PHE A 43 -3.696 -1.428 -2.838 1.00 0.45 C ATOM 627 CE1 PHE A 43 -5.562 -3.499 -2.496 1.00 0.72 C ATOM 628 CE2 PHE A 43 -4.883 -1.192 -2.123 1.00 0.58 C ATOM 629 CZ PHE A 43 -5.816 -2.229 -1.953 1.00 0.68 C ATOM 0 H PHE A 43 -0.651 -2.323 -2.090 1.00 0.44 H new ATOM 0 HA PHE A 43 -1.719 -4.875 -3.144 1.00 0.47 H new ATOM 0 HB2 PHE A 43 -1.619 -2.038 -4.286 1.00 0.40 H new ATOM 0 HB3 PHE A 43 -2.336 -3.423 -5.085 1.00 0.40 H new ATOM 0 HD1 PHE A 43 -4.226 -4.686 -3.703 1.00 0.61 H new ATOM 0 HD2 PHE A 43 -2.960 -0.644 -2.934 1.00 0.45 H new ATOM 0 HE1 PHE A 43 -6.260 -4.306 -2.330 1.00 0.72 H new ATOM 0 HE2 PHE A 43 -5.078 -0.215 -1.705 1.00 0.58 H new ATOM 0 HZ PHE A 43 -6.729 -2.049 -1.405 1.00 0.68 H new ATOM 639 N GLU A 44 0.068 -5.130 -4.981 1.00 0.56 N ATOM 640 CA GLU A 44 1.220 -5.348 -5.842 1.00 0.55 C ATOM 641 C GLU A 44 1.376 -4.160 -6.803 1.00 0.55 C ATOM 642 O GLU A 44 2.482 -3.661 -6.992 1.00 0.61 O ATOM 643 CB GLU A 44 1.084 -6.702 -6.554 1.00 0.61 C ATOM 644 CG GLU A 44 2.393 -7.203 -7.183 1.00 0.75 C ATOM 645 CD GLU A 44 3.400 -7.669 -6.142 1.00 1.35 C ATOM 646 OE1 GLU A 44 2.977 -8.363 -5.188 1.00 2.45 O ATOM 647 OE2 GLU A 44 4.589 -7.296 -6.262 1.00 2.40 O ATOM 0 H GLU A 44 -0.705 -5.777 -5.134 1.00 0.56 H new ATOM 0 HA GLU A 44 2.138 -5.397 -5.256 1.00 0.55 H new ATOM 0 HB2 GLU A 44 0.727 -7.444 -5.840 1.00 0.61 H new ATOM 0 HB3 GLU A 44 0.326 -6.619 -7.333 1.00 0.61 H new ATOM 0 HG2 GLU A 44 2.173 -8.025 -7.864 1.00 0.75 H new ATOM 0 HG3 GLU A 44 2.835 -6.404 -7.779 1.00 0.75 H new ATOM 654 N THR A 45 0.268 -3.699 -7.402 1.00 0.54 N ATOM 655 CA THR A 45 0.289 -2.729 -8.492 1.00 0.54 C ATOM 656 C THR A 45 -0.686 -1.561 -8.274 1.00 0.45 C ATOM 657 O THR A 45 -1.723 -1.711 -7.624 1.00 0.41 O ATOM 658 CB THR A 45 -0.037 -3.458 -9.807 1.00 0.61 C ATOM 659 OG1 THR A 45 -1.320 -4.057 -9.747 1.00 0.62 O ATOM 660 CG2 THR A 45 0.994 -4.544 -10.129 1.00 0.67 C ATOM 0 H THR A 45 -0.672 -3.995 -7.137 1.00 0.54 H new ATOM 0 HA THR A 45 1.286 -2.290 -8.531 1.00 0.54 H new ATOM 0 HB THR A 45 -0.014 -2.704 -10.594 1.00 0.61 H new ATOM 0 HG1 THR A 45 -1.258 -4.916 -9.279 1.00 0.62 H new ATOM 0 HG21 THR A 45 0.726 -5.034 -11.065 1.00 0.67 H new ATOM 0 HG22 THR A 45 1.981 -4.092 -10.226 1.00 0.67 H new ATOM 0 HG23 THR A 45 1.010 -5.281 -9.326 1.00 0.67 H new ATOM 668 N LEU A 46 -0.379 -0.409 -8.889 1.00 0.45 N ATOM 669 CA LEU A 46 -1.338 0.661 -9.173 1.00 0.37 C ATOM 670 C LEU A 46 -2.601 0.079 -9.787 1.00 0.35 C ATOM 671 O LEU A 46 -3.701 0.415 -9.365 1.00 0.32 O ATOM 672 CB LEU A 46 -0.682 1.738 -10.065 1.00 0.48 C ATOM 673 CG LEU A 46 -1.539 2.385 -11.173 1.00 0.54 C ATOM 674 CD1 LEU A 46 -2.528 3.408 -10.617 1.00 0.55 C ATOM 675 CD2 LEU A 46 -0.621 3.097 -12.172 1.00 0.83 C ATOM 0 H LEU A 46 0.565 -0.194 -9.209 1.00 0.45 H new ATOM 0 HA LEU A 46 -1.631 1.152 -8.245 1.00 0.37 H new ATOM 0 HB2 LEU A 46 -0.321 2.535 -9.415 1.00 0.48 H new ATOM 0 HB3 LEU A 46 0.193 1.292 -10.538 1.00 0.48 H new ATOM 0 HG LEU A 46 -2.105 1.587 -11.653 1.00 0.54 H new ATOM 0 HD11 LEU A 46 -3.108 3.835 -11.435 1.00 0.55 H new ATOM 0 HD12 LEU A 46 -3.201 2.918 -9.913 1.00 0.55 H new ATOM 0 HD13 LEU A 46 -1.982 4.201 -10.106 1.00 0.55 H new ATOM 0 HD21 LEU A 46 -1.223 3.555 -12.957 1.00 0.83 H new ATOM 0 HD22 LEU A 46 -0.050 3.868 -11.655 1.00 0.83 H new ATOM 0 HD23 LEU A 46 0.064 2.374 -12.616 1.00 0.83 H new ATOM 687 N HIS A 47 -2.431 -0.799 -10.776 1.00 0.41 N ATOM 688 CA HIS A 47 -3.528 -1.536 -11.386 1.00 0.45 C ATOM 689 C HIS A 47 -4.453 -2.118 -10.308 1.00 0.43 C ATOM 690 O HIS A 47 -5.663 -1.909 -10.366 1.00 0.42 O ATOM 691 CB HIS A 47 -2.969 -2.595 -12.354 1.00 0.53 C ATOM 692 CG HIS A 47 -3.672 -3.927 -12.311 1.00 0.75 C ATOM 693 ND1 HIS A 47 -3.209 -5.044 -11.656 1.00 2.24 N ATOM 694 CD2 HIS A 47 -4.941 -4.197 -12.749 1.00 1.13 C ATOM 695 CE1 HIS A 47 -4.171 -5.980 -11.733 1.00 1.97 C ATOM 696 NE2 HIS A 47 -5.248 -5.508 -12.380 1.00 0.80 N ATOM 0 H HIS A 47 -1.519 -1.017 -11.177 1.00 0.41 H new ATOM 0 HA HIS A 47 -4.146 -0.862 -11.979 1.00 0.45 H new ATOM 0 HB2 HIS A 47 -3.025 -2.203 -13.370 1.00 0.53 H new ATOM 0 HB3 HIS A 47 -1.914 -2.750 -12.130 1.00 0.53 H new ATOM 0 HD1 HIS A 47 -2.304 -5.144 -11.197 1.00 2.24 H new ATOM 0 HD2 HIS A 47 -5.588 -3.518 -13.284 1.00 1.13 H new ATOM 0 HE1 HIS A 47 -4.088 -6.978 -11.328 1.00 1.97 H new ATOM 704 N GLN A 48 -3.897 -2.821 -9.317 1.00 0.48 N ATOM 705 CA GLN A 48 -4.703 -3.379 -8.239 1.00 0.56 C ATOM 706 C GLN A 48 -5.321 -2.273 -7.397 1.00 0.51 C ATOM 707 O GLN A 48 -6.532 -2.268 -7.219 1.00 0.57 O ATOM 708 CB GLN A 48 -3.883 -4.339 -7.377 1.00 0.70 C ATOM 709 CG GLN A 48 -3.910 -5.728 -8.011 1.00 0.96 C ATOM 710 CD GLN A 48 -2.635 -6.490 -7.710 1.00 1.40 C ATOM 711 OE1 GLN A 48 -1.725 -6.493 -8.532 1.00 2.68 O ATOM 712 NE2 GLN A 48 -2.535 -7.099 -6.532 1.00 1.70 N ATOM 0 H GLN A 48 -2.898 -3.014 -9.243 1.00 0.48 H new ATOM 0 HA GLN A 48 -5.515 -3.952 -8.688 1.00 0.56 H new ATOM 0 HB2 GLN A 48 -2.856 -3.984 -7.292 1.00 0.70 H new ATOM 0 HB3 GLN A 48 -4.291 -4.379 -6.367 1.00 0.70 H new ATOM 0 HG2 GLN A 48 -4.768 -6.286 -7.636 1.00 0.96 H new ATOM 0 HG3 GLN A 48 -4.037 -5.636 -9.090 1.00 0.96 H new ATOM 0 HE21 GLN A 48 -3.316 -7.073 -5.876 1.00 1.70 H new ATOM 0 HE22 GLN A 48 -1.677 -7.592 -6.284 1.00 1.70 H new ATOM 721 N CYS A 49 -4.518 -1.338 -6.885 1.00 0.44 N ATOM 722 CA CYS A 49 -5.043 -0.229 -6.085 1.00 0.46 C ATOM 723 C CYS A 49 -6.253 0.429 -6.756 1.00 0.46 C ATOM 724 O CYS A 49 -7.270 0.708 -6.120 1.00 0.60 O ATOM 725 CB CYS A 49 -3.938 0.799 -5.827 1.00 0.43 C ATOM 726 SG CYS A 49 -4.547 2.435 -5.361 1.00 0.52 S ATOM 0 H CYS A 49 -3.506 -1.326 -7.009 1.00 0.44 H new ATOM 0 HA CYS A 49 -5.383 -0.631 -5.131 1.00 0.46 H new ATOM 0 HB2 CYS A 49 -3.287 0.426 -5.036 1.00 0.43 H new ATOM 0 HB3 CYS A 49 -3.327 0.893 -6.725 1.00 0.43 H new ATOM 731 N ARG A 50 -6.134 0.653 -8.063 1.00 0.35 N ATOM 732 CA ARG A 50 -7.189 1.168 -8.904 1.00 0.37 C ATOM 733 C ARG A 50 -8.367 0.187 -8.909 1.00 0.40 C ATOM 734 O ARG A 50 -9.405 0.480 -8.319 1.00 0.52 O ATOM 735 CB ARG A 50 -6.594 1.458 -10.290 1.00 0.39 C ATOM 736 CG ARG A 50 -7.598 2.026 -11.298 1.00 0.60 C ATOM 737 CD ARG A 50 -6.846 2.550 -12.530 1.00 1.28 C ATOM 738 NE ARG A 50 -6.116 3.797 -12.239 1.00 1.03 N ATOM 739 CZ ARG A 50 -6.657 5.028 -12.239 1.00 1.79 C ATOM 740 NH1 ARG A 50 -7.962 5.196 -12.446 1.00 2.72 N ATOM 741 NH2 ARG A 50 -5.882 6.097 -12.022 1.00 2.38 N ATOM 0 H ARG A 50 -5.269 0.472 -8.573 1.00 0.35 H new ATOM 0 HA ARG A 50 -7.595 2.107 -8.528 1.00 0.37 H new ATOM 0 HB2 ARG A 50 -5.770 2.162 -10.179 1.00 0.39 H new ATOM 0 HB3 ARG A 50 -6.174 0.536 -10.693 1.00 0.39 H new ATOM 0 HG2 ARG A 50 -8.309 1.254 -11.594 1.00 0.60 H new ATOM 0 HG3 ARG A 50 -8.173 2.831 -10.840 1.00 0.60 H new ATOM 0 HD2 ARG A 50 -6.145 1.791 -12.877 1.00 1.28 H new ATOM 0 HD3 ARG A 50 -7.554 2.724 -13.340 1.00 1.28 H new ATOM 0 HE ARG A 50 -5.123 3.720 -12.021 1.00 1.03 H new ATOM 0 HH11 ARG A 50 -8.561 4.386 -12.607 1.00 2.72 H new ATOM 0 HH12 ARG A 50 -8.362 6.134 -12.444 1.00 2.72 H new ATOM 0 HH21 ARG A 50 -4.883 5.977 -11.857 1.00 2.38 H new ATOM 0 HH22 ARG A 50 -6.291 7.032 -12.022 1.00 2.38 H new ATOM 755 N ALA A 51 -8.194 -0.975 -9.546 1.00 0.41 N ATOM 756 CA ALA A 51 -9.235 -1.973 -9.774 1.00 0.47 C ATOM 757 C ALA A 51 -10.009 -2.330 -8.501 1.00 0.48 C ATOM 758 O ALA A 51 -11.223 -2.511 -8.536 1.00 0.53 O ATOM 759 CB ALA A 51 -8.598 -3.230 -10.381 1.00 0.54 C ATOM 0 H ALA A 51 -7.291 -1.253 -9.930 1.00 0.41 H new ATOM 0 HA ALA A 51 -9.961 -1.543 -10.464 1.00 0.47 H new ATOM 0 HB1 ALA A 51 -9.369 -3.981 -10.555 1.00 0.54 H new ATOM 0 HB2 ALA A 51 -8.120 -2.975 -11.327 1.00 0.54 H new ATOM 0 HB3 ALA A 51 -7.852 -3.628 -9.693 1.00 0.54 H new ATOM 765 N ILE A 52 -9.300 -2.458 -7.379 1.00 0.46 N ATOM 766 CA ILE A 52 -9.873 -2.817 -6.092 1.00 0.51 C ATOM 767 C ILE A 52 -10.852 -1.740 -5.618 1.00 0.66 C ATOM 768 O ILE A 52 -11.862 -2.072 -5.001 1.00 0.77 O ATOM 769 CB ILE A 52 -8.734 -3.035 -5.073 1.00 0.52 C ATOM 770 CG1 ILE A 52 -7.893 -4.285 -5.409 1.00 0.73 C ATOM 771 CG2 ILE A 52 -9.240 -3.096 -3.626 1.00 0.63 C ATOM 772 CD1 ILE A 52 -8.507 -5.610 -4.946 1.00 1.42 C ATOM 0 H ILE A 52 -8.291 -2.311 -7.344 1.00 0.46 H new ATOM 0 HA ILE A 52 -10.437 -3.745 -6.189 1.00 0.51 H new ATOM 0 HB ILE A 52 -8.089 -2.160 -5.154 1.00 0.52 H new ATOM 0 HG12 ILE A 52 -7.743 -4.327 -6.488 1.00 0.73 H new ATOM 0 HG13 ILE A 52 -6.908 -4.177 -4.954 1.00 0.73 H new ATOM 0 HG21 ILE A 52 -8.397 -3.251 -2.952 1.00 0.63 H new ATOM 0 HG22 ILE A 52 -9.738 -2.160 -3.375 1.00 0.63 H new ATOM 0 HG23 ILE A 52 -9.944 -3.921 -3.521 1.00 0.63 H new ATOM 0 HD11 ILE A 52 -7.849 -6.433 -5.224 1.00 1.42 H new ATOM 0 HD12 ILE A 52 -8.631 -5.595 -3.863 1.00 1.42 H new ATOM 0 HD13 ILE A 52 -9.479 -5.746 -5.421 1.00 1.42 H new ATOM 784 N CYS A 53 -10.529 -0.459 -5.834 1.00 0.88 N ATOM 785 CA CYS A 53 -11.227 0.635 -5.167 1.00 1.02 C ATOM 786 C CYS A 53 -12.142 1.419 -6.105 1.00 1.35 C ATOM 787 O CYS A 53 -13.292 1.695 -5.773 1.00 1.73 O ATOM 788 CB CYS A 53 -10.224 1.606 -4.543 1.00 1.07 C ATOM 789 SG CYS A 53 -11.080 2.738 -3.427 1.00 1.63 S ATOM 0 H CYS A 53 -9.787 -0.160 -6.467 1.00 0.88 H new ATOM 0 HA CYS A 53 -11.847 0.173 -4.399 1.00 1.02 H new ATOM 0 HB2 CYS A 53 -9.459 1.053 -3.998 1.00 1.07 H new ATOM 0 HB3 CYS A 53 -9.714 2.168 -5.325 1.00 1.07 H new