USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 7 CYS SG : rot 28:sc= 1.03 USER MOD Set 1.2: A 10 CYS SG : rot 110:sc= 0.0872 USER MOD Set 1.3: A 55 CYS SG : rot -24:sc= -1.84! USER MOD Set 1.4: A 58 CYS SG : rot 4:sc= -3.53! USER MOD Set 2.1: A 4 HIS : no HD1:sc= -0.011 X(o=-0.011,f=0) USER MOD Set 2.2: A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0054) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -29:sc= -0.439 USER MOD Single : A 34 ASN : amide:sc= -0.543 K(o=-0.54,f=-6.4!) USER MOD Single : A 38 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.386 K(o=-0.39,f=-1.2) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.198 USER MOD Single : A 59 GLN :FLIP amide:sc= -1.49 F(o=-2.1,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -5.637 3.240 -4.633 1.00 0.00 N ATOM 59 CA LEU A 3 -4.585 2.245 -4.467 1.00 0.00 C ATOM 60 C LEU A 3 -3.894 2.468 -3.137 1.00 0.00 C ATOM 61 O LEU A 3 -3.965 3.556 -2.566 1.00 0.00 O ATOM 62 CB LEU A 3 -3.507 2.294 -5.569 1.00 0.00 C ATOM 63 CG LEU A 3 -3.961 2.228 -7.025 1.00 0.00 C ATOM 64 CD1 LEU A 3 -4.628 3.516 -7.412 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.775 1.952 -7.938 1.00 0.00 C ATOM 0 HA LEU A 3 -5.074 1.272 -4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.939 3.215 -5.439 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.817 1.467 -5.397 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.677 1.413 -7.134 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.949 3.461 -8.452 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.495 3.683 -6.773 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.925 4.340 -7.292 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.115 1.908 -8.973 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.040 2.750 -7.831 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.319 1.000 -7.665 1.00 0.00 H new ATOM 77 N HIS A 4 -3.254 1.436 -2.638 1.00 0.00 N ATOM 78 CA HIS A 4 -2.430 1.572 -1.453 1.00 0.00 C ATOM 79 C HIS A 4 -1.021 1.123 -1.741 1.00 0.00 C ATOM 80 O HIS A 4 -0.772 -0.027 -2.102 1.00 0.00 O ATOM 81 CB HIS A 4 -2.966 0.762 -0.288 1.00 0.00 C ATOM 82 CG HIS A 4 -3.787 1.544 0.694 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.081 1.216 1.041 1.00 0.00 N ATOM 84 CD2 HIS A 4 -3.465 2.620 1.448 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.512 2.052 1.966 1.00 0.00 C ATOM 86 NE2 HIS A 4 -4.552 2.914 2.231 1.00 0.00 N ATOM 0 H HIS A 4 -3.286 0.495 -3.030 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.445 2.627 -1.179 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.573 -0.054 -0.679 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.126 0.310 0.240 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.524 3.150 1.436 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.488 2.033 2.428 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.608 3.675 2.908 1.00 0.00 H new ATOM 95 N TYR A 5 -0.116 2.034 -1.526 1.00 0.00 N ATOM 96 CA TYR A 5 1.300 1.789 -1.725 1.00 0.00 C ATOM 97 C TYR A 5 1.949 1.467 -0.390 1.00 0.00 C ATOM 98 O TYR A 5 1.921 2.288 0.529 1.00 0.00 O ATOM 99 CB TYR A 5 2.001 3.014 -2.317 1.00 0.00 C ATOM 100 CG TYR A 5 1.838 3.251 -3.804 1.00 0.00 C ATOM 101 CD1 TYR A 5 2.963 3.337 -4.602 1.00 0.00 C ATOM 102 CD2 TYR A 5 0.594 3.426 -4.405 1.00 0.00 C ATOM 103 CE1 TYR A 5 2.873 3.591 -5.947 1.00 0.00 C ATOM 104 CE2 TYR A 5 0.489 3.675 -5.764 1.00 0.00 C ATOM 105 CZ TYR A 5 1.636 3.759 -6.531 1.00 0.00 C ATOM 106 OH TYR A 5 1.545 4.018 -7.885 1.00 0.00 O ATOM 0 H TYR A 5 -0.332 2.978 -1.205 1.00 0.00 H new ATOM 0 HA TYR A 5 1.400 0.954 -2.419 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.638 3.898 -1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.066 2.931 -2.103 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.937 3.201 -4.156 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.301 3.367 -3.804 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.769 3.659 -6.546 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.481 3.802 -6.220 1.00 0.00 H new ATOM 0 HH TYR A 5 0.603 4.109 -8.138 1.00 0.00 H new ATOM 116 N TYR A 6 2.523 0.288 -0.279 1.00 0.00 N ATOM 117 CA TYR A 6 3.262 -0.088 0.916 1.00 0.00 C ATOM 118 C TYR A 6 4.653 -0.546 0.505 1.00 0.00 C ATOM 119 O TYR A 6 4.810 -1.182 -0.536 1.00 0.00 O ATOM 120 CB TYR A 6 2.529 -1.193 1.681 1.00 0.00 C ATOM 121 CG TYR A 6 1.156 -0.795 2.193 1.00 0.00 C ATOM 122 CD1 TYR A 6 -0.001 -1.229 1.552 1.00 0.00 C ATOM 123 CD2 TYR A 6 1.015 0.000 3.326 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.249 -0.883 2.025 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.237 0.350 3.800 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.360 -0.096 3.147 1.00 0.00 C ATOM 127 OH TYR A 6 -2.604 0.251 3.614 1.00 0.00 O ATOM 0 H TYR A 6 2.494 -0.431 -1.002 1.00 0.00 H new ATOM 0 HA TYR A 6 3.343 0.771 1.582 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.423 -2.061 1.030 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.143 -1.502 2.527 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.080 -1.847 0.670 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.896 0.349 3.843 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.136 -1.229 1.516 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.331 0.971 4.679 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.509 0.808 4.414 1.00 0.00 H new ATOM 137 N CYS A 7 5.670 -0.209 1.283 1.00 0.00 N ATOM 138 CA CYS A 7 7.025 -0.492 0.848 1.00 0.00 C ATOM 139 C CYS A 7 7.485 -1.882 1.224 1.00 0.00 C ATOM 140 O CYS A 7 7.415 -2.290 2.385 1.00 0.00 O ATOM 141 CB CYS A 7 8.054 0.508 1.366 1.00 0.00 C ATOM 142 SG CYS A 7 9.546 0.432 0.341 1.00 0.00 S ATOM 0 H CYS A 7 5.587 0.247 2.192 1.00 0.00 H new ATOM 0 HA CYS A 7 6.970 -0.408 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.638 1.515 1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.302 0.285 2.404 1.00 0.00 H new ATOM 0 HG CYS A 7 9.229 0.044 -0.859 1.00 0.00 H new ATOM 147 N ARG A 8 7.986 -2.581 0.220 1.00 0.00 N ATOM 148 CA ARG A 8 8.662 -3.843 0.420 1.00 0.00 C ATOM 149 C ARG A 8 9.848 -3.671 1.362 1.00 0.00 C ATOM 150 O ARG A 8 10.752 -2.870 1.101 1.00 0.00 O ATOM 151 CB ARG A 8 9.144 -4.406 -0.917 1.00 0.00 C ATOM 152 CG ARG A 8 9.701 -3.348 -1.862 1.00 0.00 C ATOM 153 CD ARG A 8 10.590 -3.966 -2.925 1.00 0.00 C ATOM 154 NE ARG A 8 11.906 -4.305 -2.386 1.00 0.00 N ATOM 155 CZ ARG A 8 12.430 -5.528 -2.408 1.00 0.00 C ATOM 156 NH1 ARG A 8 11.753 -6.537 -2.948 1.00 0.00 N ATOM 157 NH2 ARG A 8 13.631 -5.745 -1.883 1.00 0.00 N ATOM 0 H ARG A 8 7.934 -2.286 -0.755 1.00 0.00 H new ATOM 0 HA ARG A 8 7.954 -4.541 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.914 -5.155 -0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.315 -4.917 -1.406 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.878 -2.815 -2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.270 -2.613 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.115 -4.863 -3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.703 -3.270 -3.757 1.00 0.00 H new ATOM 0 HE ARG A 8 12.458 -3.557 -1.966 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.829 -6.375 -3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.158 -7.473 -2.963 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.151 -4.974 -1.463 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.033 -6.682 -1.900 1.00 0.00 H new ATOM 171 N HIS A 9 9.779 -4.368 2.491 1.00 0.00 N ATOM 172 CA HIS A 9 10.900 -4.515 3.434 1.00 0.00 C ATOM 173 C HIS A 9 10.922 -3.390 4.466 1.00 0.00 C ATOM 174 O HIS A 9 11.398 -3.582 5.581 1.00 0.00 O ATOM 175 CB HIS A 9 12.253 -4.610 2.703 1.00 0.00 C ATOM 176 CG HIS A 9 13.429 -4.771 3.619 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.402 -3.807 3.768 1.00 0.00 N ATOM 178 CD2 HIS A 9 13.786 -5.793 4.432 1.00 0.00 C ATOM 179 CE1 HIS A 9 15.306 -4.227 4.631 1.00 0.00 C ATOM 180 NE2 HIS A 9 14.956 -5.427 5.047 1.00 0.00 N ATOM 0 H HIS A 9 8.934 -4.857 2.788 1.00 0.00 H new ATOM 0 HA HIS A 9 10.741 -5.453 3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.224 -5.454 2.014 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.394 -3.712 2.102 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.251 -6.721 4.570 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.184 -3.681 4.944 1.00 0.00 H new ATOM 0 HE2 HIS A 9 15.473 -5.994 5.719 1.00 0.00 H new ATOM 189 N CYS A 10 10.416 -2.225 4.100 1.00 0.00 N ATOM 190 CA CYS A 10 10.359 -1.106 5.037 1.00 0.00 C ATOM 191 C CYS A 10 8.991 -1.038 5.716 1.00 0.00 C ATOM 192 O CYS A 10 8.869 -0.608 6.861 1.00 0.00 O ATOM 193 CB CYS A 10 10.621 0.211 4.322 1.00 0.00 C ATOM 194 SG CYS A 10 12.011 0.191 3.178 1.00 0.00 S ATOM 0 H CYS A 10 10.041 -2.026 3.172 1.00 0.00 H new ATOM 0 HA CYS A 10 11.130 -1.269 5.790 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.723 0.495 3.774 1.00 0.00 H new ATOM 0 HB3 CYS A 10 10.796 0.985 5.070 1.00 0.00 H new ATOM 0 HG CYS A 10 11.569 0.262 1.957 1.00 0.00 H new ATOM 199 N GLY A 11 7.961 -1.450 4.980 1.00 0.00 N ATOM 200 CA GLY A 11 6.607 -1.429 5.500 1.00 0.00 C ATOM 201 C GLY A 11 6.011 -0.037 5.516 1.00 0.00 C ATOM 202 O GLY A 11 4.914 0.167 6.032 1.00 0.00 O ATOM 0 H GLY A 11 8.043 -1.800 4.026 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.979 -2.082 4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.604 -1.833 6.512 1.00 0.00 H new ATOM 206 N VAL A 12 6.725 0.921 4.938 1.00 0.00 N ATOM 207 CA VAL A 12 6.286 2.306 4.940 1.00 0.00 C ATOM 208 C VAL A 12 5.178 2.537 3.930 1.00 0.00 C ATOM 209 O VAL A 12 5.216 2.014 2.817 1.00 0.00 O ATOM 210 CB VAL A 12 7.458 3.298 4.718 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.367 2.862 3.594 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.946 4.680 4.409 1.00 0.00 C ATOM 0 H VAL A 12 7.612 0.761 4.461 1.00 0.00 H new ATOM 0 HA VAL A 12 5.885 2.504 5.934 1.00 0.00 H new ATOM 0 HB VAL A 12 8.027 3.310 5.648 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.172 3.587 3.475 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.790 1.885 3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.796 2.799 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.789 5.355 4.258 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.339 4.649 3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.339 5.038 5.241 1.00 0.00 H new ATOM 222 N LYS A 13 4.181 3.305 4.345 1.00 0.00 N ATOM 223 CA LYS A 13 3.029 3.575 3.507 1.00 0.00 C ATOM 224 C LYS A 13 3.338 4.706 2.544 1.00 0.00 C ATOM 225 O LYS A 13 3.245 5.884 2.891 1.00 0.00 O ATOM 226 CB LYS A 13 1.810 3.920 4.360 1.00 0.00 C ATOM 227 CG LYS A 13 1.530 2.900 5.449 1.00 0.00 C ATOM 228 CD LYS A 13 0.287 3.259 6.242 1.00 0.00 C ATOM 229 CE LYS A 13 -0.027 2.210 7.295 1.00 0.00 C ATOM 230 NZ LYS A 13 -1.295 2.506 8.010 1.00 0.00 N ATOM 0 H LYS A 13 4.150 3.752 5.261 1.00 0.00 H new ATOM 0 HA LYS A 13 2.800 2.677 2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.961 4.898 4.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.935 4.002 3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.405 1.914 5.002 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.386 2.839 6.121 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.428 4.227 6.723 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.561 3.360 5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.097 1.230 6.822 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.792 2.160 8.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.474 1.767 8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.220 3.429 8.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.081 2.529 7.329 1.00 0.00 H new ATOM 244 N VAL A 14 3.703 4.329 1.333 1.00 0.00 N ATOM 245 CA VAL A 14 4.100 5.289 0.318 1.00 0.00 C ATOM 246 C VAL A 14 2.866 5.984 -0.248 1.00 0.00 C ATOM 247 O VAL A 14 2.928 7.124 -0.706 1.00 0.00 O ATOM 248 CB VAL A 14 4.886 4.626 -0.846 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.162 5.396 -1.135 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.212 3.163 -0.566 1.00 0.00 C ATOM 0 H VAL A 14 3.733 3.357 1.026 1.00 0.00 H new ATOM 0 HA VAL A 14 4.759 6.011 0.800 1.00 0.00 H new ATOM 0 HB VAL A 14 4.239 4.656 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 14 6.699 4.916 -1.953 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.914 6.420 -1.415 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.791 5.405 -0.245 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.762 2.745 -1.409 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.821 3.092 0.335 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.287 2.605 -0.423 1.00 0.00 H new ATOM 260 N GLY A 15 1.739 5.287 -0.198 1.00 0.00 N ATOM 261 CA GLY A 15 0.512 5.824 -0.742 1.00 0.00 C ATOM 262 C GLY A 15 -0.680 5.575 0.151 1.00 0.00 C ATOM 263 O GLY A 15 -1.492 4.688 -0.112 1.00 0.00 O ATOM 0 H GLY A 15 1.655 4.357 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.627 6.897 -0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.328 5.379 -1.720 1.00 0.00 H new ATOM 515 N THR A 33 -16.147 -1.803 -18.518 1.00 0.00 N ATOM 516 CA THR A 33 -15.258 -0.681 -18.802 1.00 0.00 C ATOM 517 C THR A 33 -15.667 0.567 -18.032 1.00 0.00 C ATOM 518 O THR A 33 -16.580 0.521 -17.207 1.00 0.00 O ATOM 519 CB THR A 33 -15.235 -0.349 -20.306 1.00 0.00 C ATOM 520 OG1 THR A 33 -16.474 -0.734 -20.903 1.00 0.00 O ATOM 521 CG2 THR A 33 -14.082 -1.040 -21.011 1.00 0.00 C ATOM 0 HA THR A 33 -14.262 -0.989 -18.483 1.00 0.00 H new ATOM 0 HB THR A 33 -15.094 0.727 -20.413 1.00 0.00 H new ATOM 0 HG1 THR A 33 -16.854 -1.491 -20.410 1.00 0.00 H new ATOM 0 HG21 THR A 33 -14.097 -0.783 -22.070 1.00 0.00 H new ATOM 0 HG22 THR A 33 -13.139 -0.714 -20.572 1.00 0.00 H new ATOM 0 HG23 THR A 33 -14.181 -2.120 -20.898 1.00 0.00 H new ATOM 529 N ASN A 34 -15.003 1.681 -18.318 1.00 0.00 N ATOM 530 CA ASN A 34 -15.323 2.957 -17.685 1.00 0.00 C ATOM 531 C ASN A 34 -16.767 3.372 -17.966 1.00 0.00 C ATOM 532 O ASN A 34 -17.385 4.080 -17.167 1.00 0.00 O ATOM 533 CB ASN A 34 -14.342 4.054 -18.135 1.00 0.00 C ATOM 534 CG ASN A 34 -14.179 4.158 -19.644 1.00 0.00 C ATOM 535 OD1 ASN A 34 -15.103 3.898 -20.411 1.00 0.00 O ATOM 536 ND2 ASN A 34 -12.984 4.528 -20.078 1.00 0.00 N ATOM 0 H ASN A 34 -14.235 1.727 -18.988 1.00 0.00 H new ATOM 0 HA ASN A 34 -15.219 2.826 -16.608 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -14.685 5.014 -17.750 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -13.367 3.861 -17.687 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.807 4.605 -21.079 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.241 4.736 -19.411 1.00 0.00 H new ATOM 543 N GLU A 35 -17.311 2.905 -19.084 1.00 0.00 N ATOM 544 CA GLU A 35 -18.697 3.191 -19.426 1.00 0.00 C ATOM 545 C GLU A 35 -19.641 2.476 -18.461 1.00 0.00 C ATOM 546 O GLU A 35 -20.696 2.999 -18.109 1.00 0.00 O ATOM 547 CB GLU A 35 -18.993 2.800 -20.876 1.00 0.00 C ATOM 548 CG GLU A 35 -18.692 1.351 -21.183 1.00 0.00 C ATOM 549 CD GLU A 35 -19.012 0.970 -22.614 1.00 0.00 C ATOM 550 OE1 GLU A 35 -20.091 0.389 -22.852 1.00 0.00 O ATOM 551 OE2 GLU A 35 -18.182 1.238 -23.509 1.00 0.00 O ATOM 0 H GLU A 35 -16.816 2.330 -19.765 1.00 0.00 H new ATOM 0 HA GLU A 35 -18.861 4.264 -19.332 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -20.043 2.998 -21.090 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.407 3.434 -21.542 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -17.638 1.156 -20.988 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -19.264 0.716 -20.507 1.00 0.00 H new ATOM 558 N GLU A 36 -19.240 1.294 -18.007 1.00 0.00 N ATOM 559 CA GLU A 36 -20.025 0.546 -17.038 1.00 0.00 C ATOM 560 C GLU A 36 -19.815 1.110 -15.640 1.00 0.00 C ATOM 561 O GLU A 36 -20.688 1.009 -14.777 1.00 0.00 O ATOM 562 CB GLU A 36 -19.634 -0.925 -17.065 1.00 0.00 C ATOM 563 CG GLU A 36 -19.896 -1.601 -18.397 1.00 0.00 C ATOM 564 CD GLU A 36 -21.366 -1.637 -18.751 1.00 0.00 C ATOM 565 OE1 GLU A 36 -22.121 -2.382 -18.099 1.00 0.00 O ATOM 566 OE2 GLU A 36 -21.772 -0.927 -19.690 1.00 0.00 O ATOM 0 H GLU A 36 -18.376 0.835 -18.296 1.00 0.00 H new ATOM 0 HA GLU A 36 -21.079 0.638 -17.302 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -18.575 -1.015 -16.824 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -20.184 -1.452 -16.286 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.350 -1.076 -19.181 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -19.508 -2.619 -18.366 1.00 0.00 H new ATOM 573 N ARG A 37 -18.647 1.707 -15.433 1.00 0.00 N ATOM 574 CA ARG A 37 -18.292 2.290 -14.160 1.00 0.00 C ATOM 575 C ARG A 37 -19.245 3.422 -13.788 1.00 0.00 C ATOM 576 O ARG A 37 -19.623 3.568 -12.632 1.00 0.00 O ATOM 577 CB ARG A 37 -16.856 2.800 -14.221 1.00 0.00 C ATOM 578 CG ARG A 37 -16.393 3.396 -12.918 1.00 0.00 C ATOM 579 CD ARG A 37 -14.926 3.789 -12.959 1.00 0.00 C ATOM 580 NE ARG A 37 -14.478 4.341 -11.682 1.00 0.00 N ATOM 581 CZ ARG A 37 -13.335 5.004 -11.516 1.00 0.00 C ATOM 582 NH1 ARG A 37 -12.490 5.148 -12.529 1.00 0.00 N ATOM 583 NH2 ARG A 37 -13.028 5.511 -10.327 1.00 0.00 N ATOM 0 H ARG A 37 -17.925 1.797 -16.148 1.00 0.00 H new ATOM 0 HA ARG A 37 -18.373 1.524 -13.389 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -16.195 1.978 -14.495 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.775 3.550 -15.008 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -16.997 4.274 -12.686 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -16.553 2.678 -12.114 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.323 2.917 -13.210 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.768 4.524 -13.748 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.078 4.210 -10.867 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.714 4.750 -13.441 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.616 5.657 -12.396 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.668 5.392 -9.541 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.153 6.019 -10.200 1.00 0.00 H new ATOM 597 N ASN A 38 -19.628 4.225 -14.764 1.00 0.00 N ATOM 598 CA ASN A 38 -20.590 5.296 -14.520 1.00 0.00 C ATOM 599 C ASN A 38 -22.009 4.744 -14.475 1.00 0.00 C ATOM 600 O ASN A 38 -22.891 5.317 -13.836 1.00 0.00 O ATOM 601 CB ASN A 38 -20.487 6.379 -15.593 1.00 0.00 C ATOM 602 CG ASN A 38 -19.150 7.092 -15.579 1.00 0.00 C ATOM 603 OD1 ASN A 38 -18.491 7.197 -14.541 1.00 0.00 O ATOM 604 ND2 ASN A 38 -18.744 7.603 -16.727 1.00 0.00 N ATOM 0 H ASN A 38 -19.294 4.161 -15.726 1.00 0.00 H new ATOM 0 HA ASN A 38 -20.354 5.741 -13.554 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -20.644 5.929 -16.573 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -21.284 7.108 -15.445 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -17.858 8.105 -16.777 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -19.317 7.495 -17.564 1.00 0.00 H new ATOM 611 N ASP A 39 -22.215 3.621 -15.149 1.00 0.00 N ATOM 612 CA ASP A 39 -23.538 3.013 -15.260 1.00 0.00 C ATOM 613 C ASP A 39 -23.952 2.312 -13.969 1.00 0.00 C ATOM 614 O ASP A 39 -24.992 2.629 -13.386 1.00 0.00 O ATOM 615 CB ASP A 39 -23.557 2.017 -16.423 1.00 0.00 C ATOM 616 CG ASP A 39 -24.804 1.154 -16.441 1.00 0.00 C ATOM 617 OD1 ASP A 39 -24.711 -0.036 -16.081 1.00 0.00 O ATOM 618 OD2 ASP A 39 -25.883 1.655 -16.823 1.00 0.00 O ATOM 0 H ASP A 39 -21.478 3.107 -15.632 1.00 0.00 H new ATOM 0 HA ASP A 39 -24.255 3.812 -15.447 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -23.486 2.563 -17.364 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -22.678 1.375 -16.360 1.00 0.00 H new ATOM 623 N MET A 40 -23.147 1.358 -13.527 1.00 0.00 N ATOM 624 CA MET A 40 -23.483 0.568 -12.349 1.00 0.00 C ATOM 625 C MET A 40 -22.484 0.807 -11.222 1.00 0.00 C ATOM 626 O MET A 40 -22.779 0.538 -10.056 1.00 0.00 O ATOM 627 CB MET A 40 -23.526 -0.920 -12.707 1.00 0.00 C ATOM 628 CG MET A 40 -24.034 -1.809 -11.583 1.00 0.00 C ATOM 629 SD MET A 40 -25.728 -1.417 -11.105 1.00 0.00 S ATOM 630 CE MET A 40 -25.966 -2.560 -9.748 1.00 0.00 C ATOM 0 H MET A 40 -22.259 1.111 -13.964 1.00 0.00 H new ATOM 0 HA MET A 40 -24.467 0.882 -12.001 1.00 0.00 H new ATOM 0 HB2 MET A 40 -24.164 -1.055 -13.581 1.00 0.00 H new ATOM 0 HB3 MET A 40 -22.525 -1.245 -12.990 1.00 0.00 H new ATOM 0 HG2 MET A 40 -23.980 -2.852 -11.896 1.00 0.00 H new ATOM 0 HG3 MET A 40 -23.381 -1.702 -10.716 1.00 0.00 H new ATOM 0 HE1 MET A 40 -26.971 -2.440 -9.343 1.00 0.00 H new ATOM 0 HE2 MET A 40 -25.839 -3.582 -10.106 1.00 0.00 H new ATOM 0 HE3 MET A 40 -25.234 -2.355 -8.967 1.00 0.00 H new ATOM 761 N VAL A 49 -5.852 -1.211 -3.878 1.00 0.00 N ATOM 762 CA VAL A 49 -4.938 -1.727 -4.879 1.00 0.00 C ATOM 763 C VAL A 49 -3.590 -1.975 -4.232 1.00 0.00 C ATOM 764 O VAL A 49 -2.872 -1.037 -3.896 1.00 0.00 O ATOM 765 CB VAL A 49 -4.774 -0.803 -6.094 1.00 0.00 C ATOM 766 CG1 VAL A 49 -3.935 -1.484 -7.167 1.00 0.00 C ATOM 767 CG2 VAL A 49 -6.132 -0.413 -6.647 1.00 0.00 C ATOM 0 HA VAL A 49 -5.366 -2.655 -5.259 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.258 0.103 -5.776 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.827 -0.817 -8.022 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.950 -1.719 -6.764 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.426 -2.404 -7.484 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.000 0.242 -7.508 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.672 -1.309 -6.953 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -6.702 0.109 -5.878 1.00 0.00 H new ATOM 777 N HIS A 50 -3.280 -3.243 -4.031 1.00 0.00 N ATOM 778 CA HIS A 50 -2.072 -3.649 -3.334 1.00 0.00 C ATOM 779 C HIS A 50 -0.852 -3.463 -4.225 1.00 0.00 C ATOM 780 O HIS A 50 -0.484 -4.351 -4.994 1.00 0.00 O ATOM 781 CB HIS A 50 -2.203 -5.113 -2.906 1.00 0.00 C ATOM 782 CG HIS A 50 -1.137 -5.586 -1.969 1.00 0.00 C ATOM 783 ND1 HIS A 50 -0.486 -6.788 -2.122 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.634 -5.029 -0.842 1.00 0.00 C ATOM 785 CE1 HIS A 50 0.369 -6.954 -1.130 1.00 0.00 C ATOM 786 NE2 HIS A 50 0.300 -5.898 -0.341 1.00 0.00 N ATOM 0 H HIS A 50 -3.859 -4.021 -4.346 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.942 -3.025 -2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.174 -5.253 -2.431 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.190 -5.741 -3.797 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.916 -4.077 -0.417 1.00 0.00 H new ATOM 0 HE1 HIS A 50 1.015 -7.808 -0.988 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.852 -5.752 0.504 1.00 0.00 H new ATOM 795 N VAL A 51 -0.237 -2.302 -4.117 1.00 0.00 N ATOM 796 CA VAL A 51 0.960 -1.994 -4.874 1.00 0.00 C ATOM 797 C VAL A 51 2.139 -1.803 -3.935 1.00 0.00 C ATOM 798 O VAL A 51 2.079 -1.013 -2.990 1.00 0.00 O ATOM 799 CB VAL A 51 0.782 -0.735 -5.748 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.000 -1.040 -7.005 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.075 0.354 -4.981 1.00 0.00 C ATOM 0 H VAL A 51 -0.551 -1.549 -3.505 1.00 0.00 H new ATOM 0 HA VAL A 51 1.151 -2.837 -5.538 1.00 0.00 H new ATOM 0 HB VAL A 51 1.780 -0.396 -6.027 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.107 -0.131 -7.597 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.529 -1.793 -7.589 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.987 -1.416 -6.737 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.039 1.232 -5.617 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.908 0.001 -4.670 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.661 0.618 -4.100 1.00 0.00 H new ATOM 811 N LEU A 52 3.197 -2.552 -4.178 1.00 0.00 N ATOM 812 CA LEU A 52 4.395 -2.459 -3.367 1.00 0.00 C ATOM 813 C LEU A 52 5.522 -1.845 -4.184 1.00 0.00 C ATOM 814 O LEU A 52 5.769 -2.254 -5.319 1.00 0.00 O ATOM 815 CB LEU A 52 4.806 -3.843 -2.846 1.00 0.00 C ATOM 816 CG LEU A 52 3.701 -4.628 -2.131 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.248 -5.930 -1.567 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.074 -3.796 -1.024 1.00 0.00 C ATOM 0 H LEU A 52 3.251 -3.235 -4.934 1.00 0.00 H new ATOM 0 HA LEU A 52 4.188 -1.821 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.166 -4.437 -3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.644 -3.721 -2.160 1.00 0.00 H new ATOM 0 HG LEU A 52 2.928 -4.863 -2.863 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.448 -6.473 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.645 -6.540 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.043 -5.712 -0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.293 -4.375 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.838 -3.525 -0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.641 -2.891 -1.450 1.00 0.00 H new ATOM 830 N THR A 53 6.195 -0.864 -3.613 1.00 0.00 N ATOM 831 CA THR A 53 7.246 -0.144 -4.314 1.00 0.00 C ATOM 832 C THR A 53 8.394 0.156 -3.358 1.00 0.00 C ATOM 833 O THR A 53 8.276 -0.099 -2.161 1.00 0.00 O ATOM 834 CB THR A 53 6.703 1.175 -4.918 1.00 0.00 C ATOM 835 OG1 THR A 53 7.719 1.844 -5.677 1.00 0.00 O ATOM 836 CG2 THR A 53 6.185 2.107 -3.829 1.00 0.00 C ATOM 0 H THR A 53 6.032 -0.544 -2.658 1.00 0.00 H new ATOM 0 HA THR A 53 7.608 -0.771 -5.129 1.00 0.00 H new ATOM 0 HB THR A 53 5.876 0.915 -5.579 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.355 2.673 -6.051 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.810 3.024 -4.283 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.379 1.617 -3.284 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.995 2.348 -3.140 1.00 0.00 H new ATOM 844 N ILE A 54 9.500 0.670 -3.888 1.00 0.00 N ATOM 845 CA ILE A 54 10.652 1.036 -3.073 1.00 0.00 C ATOM 846 C ILE A 54 10.626 2.531 -2.747 1.00 0.00 C ATOM 847 O ILE A 54 10.527 3.379 -3.635 1.00 0.00 O ATOM 848 CB ILE A 54 11.989 0.622 -3.760 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.493 -0.688 -3.154 1.00 0.00 C ATOM 850 CG2 ILE A 54 13.064 1.693 -3.636 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.671 -1.286 -3.890 1.00 0.00 C ATOM 0 H ILE A 54 9.622 0.843 -4.886 1.00 0.00 H new ATOM 0 HA ILE A 54 10.592 0.486 -2.134 1.00 0.00 H new ATOM 0 HB ILE A 54 11.783 0.492 -4.822 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.776 -0.513 -2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.677 -1.411 -3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.974 1.354 -4.131 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.717 2.613 -4.106 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.272 1.879 -2.582 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.972 -2.213 -3.402 1.00 0.00 H new ATOM 0 HD12 ILE A 54 13.388 -1.494 -4.922 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.503 -0.582 -3.877 1.00 0.00 H new ATOM 863 N CYS A 55 10.676 2.830 -1.454 1.00 0.00 N ATOM 864 CA CYS A 55 10.648 4.204 -0.963 1.00 0.00 C ATOM 865 C CYS A 55 12.057 4.800 -0.894 1.00 0.00 C ATOM 866 O CYS A 55 13.024 4.190 -1.352 1.00 0.00 O ATOM 867 CB CYS A 55 9.991 4.263 0.422 1.00 0.00 C ATOM 868 SG CYS A 55 10.983 3.554 1.763 1.00 0.00 S ATOM 0 H CYS A 55 10.737 2.128 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 55 10.061 4.795 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.773 5.304 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.036 3.739 0.379 1.00 0.00 H new ATOM 0 HG CYS A 55 11.818 2.686 1.273 1.00 0.00 H new ATOM 873 N GLU A 56 12.160 5.988 -0.304 1.00 0.00 N ATOM 874 CA GLU A 56 13.422 6.714 -0.201 1.00 0.00 C ATOM 875 C GLU A 56 14.483 5.903 0.552 1.00 0.00 C ATOM 876 O GLU A 56 15.582 5.676 0.041 1.00 0.00 O ATOM 877 CB GLU A 56 13.182 8.037 0.526 1.00 0.00 C ATOM 878 CG GLU A 56 14.363 8.987 0.490 1.00 0.00 C ATOM 879 CD GLU A 56 14.666 9.479 -0.907 1.00 0.00 C ATOM 880 OE1 GLU A 56 15.662 9.017 -1.505 1.00 0.00 O ATOM 881 OE2 GLU A 56 13.913 10.336 -1.415 1.00 0.00 O ATOM 0 H GLU A 56 11.369 6.475 0.117 1.00 0.00 H new ATOM 0 HA GLU A 56 13.793 6.895 -1.210 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.318 8.532 0.082 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.930 7.827 1.565 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.159 9.841 1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 56 15.242 8.485 0.894 1.00 0.00 H new ATOM 888 N ASP A 57 14.126 5.459 1.759 1.00 0.00 N ATOM 889 CA ASP A 57 15.063 4.780 2.663 1.00 0.00 C ATOM 890 C ASP A 57 15.793 3.617 1.991 1.00 0.00 C ATOM 891 O ASP A 57 17.018 3.527 2.054 1.00 0.00 O ATOM 892 CB ASP A 57 14.323 4.271 3.903 1.00 0.00 C ATOM 893 CG ASP A 57 15.175 3.344 4.755 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.092 3.832 5.451 1.00 0.00 O ATOM 895 OD2 ASP A 57 14.921 2.122 4.742 1.00 0.00 O ATOM 0 H ASP A 57 13.184 5.558 2.138 1.00 0.00 H new ATOM 0 HA ASP A 57 15.814 5.516 2.949 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.005 5.122 4.506 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.420 3.745 3.592 1.00 0.00 H new ATOM 900 N CYS A 58 15.044 2.743 1.338 1.00 0.00 N ATOM 901 CA CYS A 58 15.625 1.547 0.752 1.00 0.00 C ATOM 902 C CYS A 58 16.427 1.884 -0.502 1.00 0.00 C ATOM 903 O CYS A 58 17.565 1.464 -0.619 1.00 0.00 O ATOM 904 CB CYS A 58 14.535 0.527 0.454 1.00 0.00 C ATOM 905 SG CYS A 58 13.067 1.257 -0.272 1.00 0.00 S ATOM 0 H CYS A 58 14.038 2.839 1.201 1.00 0.00 H new ATOM 0 HA CYS A 58 16.317 1.109 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 58 14.930 -0.230 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.261 0.017 1.377 1.00 0.00 H new ATOM 0 HG CYS A 58 13.269 2.524 -0.478 1.00 0.00 H new ATOM 910 N GLN A 59 15.843 2.677 -1.408 1.00 0.00 N ATOM 911 CA GLN A 59 16.518 3.139 -2.623 1.00 0.00 C ATOM 912 C GLN A 59 17.902 3.707 -2.316 1.00 0.00 C ATOM 913 O GLN A 59 18.810 3.625 -3.140 1.00 0.00 O ATOM 914 CB GLN A 59 15.667 4.202 -3.329 1.00 0.00 C ATOM 915 CG GLN A 59 16.232 4.680 -4.675 1.00 0.00 C ATOM 916 CD GLN A 59 17.378 5.692 -4.588 1.00 0.00 C ATOM 917 OE1 GLN A 59 17.312 6.632 -3.650 1.00 0.00 O flip ATOM 918 NE2 GLN A 59 18.296 5.658 -5.409 1.00 0.00 N flip ATOM 0 H GLN A 59 14.885 3.017 -1.317 1.00 0.00 H new ATOM 0 HA GLN A 59 16.644 2.277 -3.279 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.667 3.800 -3.491 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.561 5.062 -2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.580 3.810 -5.232 1.00 0.00 H new ATOM 0 HG3 GLN A 59 15.421 5.125 -5.252 1.00 0.00 H new ATOM 0 HE21 GLN A 59 18.320 4.924 -6.117 1.00 0.00 H new ATOM 0 HE22 GLN A 59 19.032 6.363 -5.380 1.00 0.00 H new ATOM 927 N GLU A 60 18.062 4.303 -1.153 1.00 0.00 N ATOM 928 CA GLU A 60 19.331 4.885 -0.796 1.00 0.00 C ATOM 929 C GLU A 60 20.367 3.804 -0.529 1.00 0.00 C ATOM 930 O GLU A 60 21.462 3.825 -1.091 1.00 0.00 O ATOM 931 CB GLU A 60 19.161 5.755 0.430 1.00 0.00 C ATOM 932 CG GLU A 60 20.153 6.881 0.518 1.00 0.00 C ATOM 933 CD GLU A 60 19.982 7.718 1.766 1.00 0.00 C ATOM 934 OE1 GLU A 60 19.993 7.148 2.875 1.00 0.00 O ATOM 935 OE2 GLU A 60 19.861 8.952 1.644 1.00 0.00 O ATOM 0 H GLU A 60 17.333 4.395 -0.446 1.00 0.00 H new ATOM 0 HA GLU A 60 19.683 5.494 -1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 60 18.153 6.170 0.432 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.252 5.133 1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 60 21.163 6.472 0.496 1.00 0.00 H new ATOM 0 HG3 GLU A 60 20.049 7.520 -0.359 1.00 0.00 H new ATOM 942 N ALA A 61 20.007 2.873 0.343 1.00 0.00 N ATOM 943 CA ALA A 61 20.809 1.684 0.598 1.00 0.00 C ATOM 944 C ALA A 61 21.014 0.920 -0.696 1.00 0.00 C ATOM 945 O ALA A 61 22.029 0.257 -0.914 1.00 0.00 O ATOM 946 CB ALA A 61 20.103 0.807 1.612 1.00 0.00 C ATOM 0 H ALA A 61 19.150 2.920 0.894 1.00 0.00 H new ATOM 0 HA ALA A 61 21.781 1.978 0.994 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.703 -0.083 1.803 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.969 1.361 2.541 1.00 0.00 H new ATOM 0 HB3 ALA A 61 19.129 0.511 1.222 1.00 0.00 H new ATOM 952 N LEU A 62 20.004 1.037 -1.528 1.00 0.00 N ATOM 953 CA LEU A 62 19.941 0.394 -2.830 1.00 0.00 C ATOM 954 C LEU A 62 21.031 0.924 -3.742 1.00 0.00 C ATOM 955 O LEU A 62 21.891 0.182 -4.221 1.00 0.00 O ATOM 956 CB LEU A 62 18.591 0.748 -3.429 1.00 0.00 C ATOM 957 CG LEU A 62 17.500 -0.319 -3.429 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.678 -1.264 -4.585 1.00 0.00 C ATOM 959 CD2 LEU A 62 17.461 -1.091 -2.119 1.00 0.00 C ATOM 0 H LEU A 62 19.178 1.597 -1.316 1.00 0.00 H new ATOM 0 HA LEU A 62 20.074 -0.683 -2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 62 18.207 1.617 -2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.755 1.056 -4.462 1.00 0.00 H new ATOM 0 HG LEU A 62 16.546 0.197 -3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.889 -2.016 -4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.625 -0.708 -5.521 1.00 0.00 H new ATOM 0 HD13 LEU A 62 18.649 -1.754 -4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.670 -1.840 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 62 18.420 -1.584 -1.958 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.265 -0.403 -1.297 1.00 0.00 H new ATOM 971 N ASP A 63 20.962 2.222 -3.978 1.00 0.00 N ATOM 972 CA ASP A 63 21.963 2.929 -4.762 1.00 0.00 C ATOM 973 C ASP A 63 23.347 2.776 -4.125 1.00 0.00 C ATOM 974 O ASP A 63 24.343 2.576 -4.825 1.00 0.00 O ATOM 975 CB ASP A 63 21.566 4.404 -4.907 1.00 0.00 C ATOM 976 CG ASP A 63 22.701 5.277 -5.396 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.865 5.416 -6.627 1.00 0.00 O ATOM 978 OD2 ASP A 63 23.414 5.852 -4.555 1.00 0.00 O ATOM 0 H ASP A 63 20.210 2.818 -3.632 1.00 0.00 H new ATOM 0 HA ASP A 63 22.013 2.494 -5.760 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.729 4.483 -5.601 1.00 0.00 H new ATOM 0 HB3 ASP A 63 21.217 4.777 -3.944 1.00 0.00 H new