USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 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 27:sc= 0.54 USER MOD Set 1.2: A 9 HIS : no HD1:sc= 0 X(o=1.4,f=0.87) USER MOD Set 1.3: A 10 CYS SG : rot -133:sc= 1.26 USER MOD Set 1.4: A 55 CYS SG : rot -65:sc= 0.324 USER MOD Set 1.5: A 58 CYS SG : rot 19:sc= -0.761 USER MOD Single : A 4 HIS : no HE2:sc= -0.0265 K(o=-0.026,f=-0.85) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -168:sc=-0.00765 (180deg=-0.127) USER MOD Single : A 33 THR OG1 : rot 176:sc= 1.18 USER MOD Single : A 34 ASN : amide:sc= -0.409 K(o=-0.41,f=-6!) USER MOD Single : A 38 ASN :FLIP amide:sc= 0.574 F(o=0,f=0.57) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0155 X(o=-0.016,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 59 GLN : amide:sc= -1.09 X(o=-1.1,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -2.931 4.640 -6.450 1.00 0.00 N ATOM 59 CA LEU A 3 -2.619 3.312 -5.934 1.00 0.00 C ATOM 60 C LEU A 3 -2.109 3.426 -4.514 1.00 0.00 C ATOM 61 O LEU A 3 -1.571 4.462 -4.127 1.00 0.00 O ATOM 62 CB LEU A 3 -1.568 2.595 -6.796 1.00 0.00 C ATOM 63 CG LEU A 3 -2.023 2.121 -8.174 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.168 3.298 -9.100 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.042 1.108 -8.745 1.00 0.00 C ATOM 0 HA LEU A 3 -3.535 2.722 -5.961 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.721 3.267 -6.930 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.204 1.730 -6.241 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.992 1.632 -8.073 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.493 2.951 -10.081 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.907 3.990 -8.696 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.209 3.807 -9.194 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.385 0.783 -9.727 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.058 1.567 -8.838 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.979 0.247 -8.079 1.00 0.00 H new ATOM 77 N HIS A 4 -2.275 2.370 -3.732 1.00 0.00 N ATOM 78 CA HIS A 4 -1.747 2.369 -2.386 1.00 0.00 C ATOM 79 C HIS A 4 -0.374 1.745 -2.413 1.00 0.00 C ATOM 80 O HIS A 4 -0.203 0.594 -2.824 1.00 0.00 O ATOM 81 CB HIS A 4 -2.654 1.607 -1.417 1.00 0.00 C ATOM 82 CG HIS A 4 -4.004 2.232 -1.220 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.184 1.585 -1.516 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.357 3.450 -0.741 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.202 2.376 -1.232 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.730 3.517 -0.760 1.00 0.00 N ATOM 0 H HIS A 4 -2.764 1.517 -4.005 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.693 3.398 -2.030 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.787 0.590 -1.785 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.155 1.534 -0.451 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.259 0.641 -1.896 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.684 4.225 -0.406 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.246 2.132 -1.363 1.00 0.00 H new ATOM 95 N TYR A 5 0.588 2.506 -1.961 1.00 0.00 N ATOM 96 CA TYR A 5 1.977 2.103 -2.025 1.00 0.00 C ATOM 97 C TYR A 5 2.436 1.563 -0.693 1.00 0.00 C ATOM 98 O TYR A 5 2.247 2.201 0.344 1.00 0.00 O ATOM 99 CB TYR A 5 2.870 3.278 -2.409 1.00 0.00 C ATOM 100 CG TYR A 5 2.819 3.680 -3.860 1.00 0.00 C ATOM 101 CD1 TYR A 5 3.491 4.808 -4.286 1.00 0.00 C ATOM 102 CD2 TYR A 5 2.133 2.931 -4.800 1.00 0.00 C ATOM 103 CE1 TYR A 5 3.481 5.184 -5.605 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.113 3.295 -6.130 1.00 0.00 C ATOM 105 CZ TYR A 5 2.791 4.428 -6.529 1.00 0.00 C ATOM 106 OH TYR A 5 2.783 4.809 -7.848 1.00 0.00 O ATOM 0 H TYR A 5 0.436 3.422 -1.538 1.00 0.00 H new ATOM 0 HA TYR A 5 2.055 1.325 -2.785 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.591 4.139 -1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.900 3.028 -2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.034 5.405 -3.568 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.603 2.044 -4.486 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.012 6.070 -5.919 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.573 2.700 -6.851 1.00 0.00 H new ATOM 0 HH TYR A 5 2.253 4.171 -8.370 1.00 0.00 H new ATOM 116 N TYR A 6 3.045 0.401 -0.724 1.00 0.00 N ATOM 117 CA TYR A 6 3.591 -0.188 0.473 1.00 0.00 C ATOM 118 C TYR A 6 5.041 -0.565 0.269 1.00 0.00 C ATOM 119 O TYR A 6 5.418 -1.153 -0.743 1.00 0.00 O ATOM 120 CB TYR A 6 2.749 -1.377 0.909 1.00 0.00 C ATOM 121 CG TYR A 6 1.398 -0.946 1.425 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.249 -1.089 0.651 1.00 0.00 C ATOM 123 CD2 TYR A 6 1.279 -0.376 2.687 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.981 -0.680 1.125 1.00 0.00 C ATOM 125 CE2 TYR A 6 0.049 0.033 3.165 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.076 -0.123 2.381 1.00 0.00 C ATOM 127 OH TYR A 6 -2.299 0.292 2.853 1.00 0.00 O ATOM 0 H TYR A 6 3.174 -0.156 -1.569 1.00 0.00 H new ATOM 0 HA TYR A 6 3.560 0.549 1.276 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.617 -2.057 0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.276 -1.930 1.687 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.322 -1.526 -0.334 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.159 -0.251 3.301 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.864 -0.796 0.514 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.032 0.473 4.148 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.194 0.661 3.755 1.00 0.00 H new ATOM 137 N CYS A 7 5.844 -0.183 1.234 1.00 0.00 N ATOM 138 CA CYS A 7 7.271 -0.340 1.176 1.00 0.00 C ATOM 139 C CYS A 7 7.697 -1.759 1.444 1.00 0.00 C ATOM 140 O CYS A 7 7.474 -2.300 2.534 1.00 0.00 O ATOM 141 CB CYS A 7 7.889 0.563 2.215 1.00 0.00 C ATOM 142 SG CYS A 7 9.397 -0.086 2.912 1.00 0.00 S ATOM 0 H CYS A 7 5.514 0.253 2.095 1.00 0.00 H new ATOM 0 HA CYS A 7 7.604 -0.080 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.094 1.535 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.169 0.728 3.016 1.00 0.00 H new ATOM 0 HG CYS A 7 9.965 -0.881 2.054 1.00 0.00 H new ATOM 147 N ARG A 8 8.322 -2.353 0.452 1.00 0.00 N ATOM 148 CA ARG A 8 9.020 -3.590 0.666 1.00 0.00 C ATOM 149 C ARG A 8 10.207 -3.328 1.596 1.00 0.00 C ATOM 150 O ARG A 8 10.907 -2.325 1.462 1.00 0.00 O ATOM 151 CB ARG A 8 9.481 -4.197 -0.663 1.00 0.00 C ATOM 152 CG ARG A 8 10.614 -3.447 -1.339 1.00 0.00 C ATOM 153 CD ARG A 8 11.033 -4.135 -2.623 1.00 0.00 C ATOM 154 NE ARG A 8 12.306 -3.631 -3.119 1.00 0.00 N ATOM 155 CZ ARG A 8 12.812 -3.937 -4.311 1.00 0.00 C ATOM 156 NH1 ARG A 8 12.124 -4.703 -5.150 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.004 -3.472 -4.663 1.00 0.00 N ATOM 0 H ARG A 8 8.358 -1.998 -0.504 1.00 0.00 H new ATOM 0 HA ARG A 8 8.349 -4.313 1.130 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.797 -5.225 -0.488 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.631 -4.236 -1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.300 -2.426 -1.555 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.466 -3.382 -0.662 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.110 -5.209 -2.451 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.264 -3.988 -3.381 1.00 0.00 H new ATOM 0 HE ARG A 8 12.842 -3.006 -2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.206 -5.058 -4.881 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.513 -4.937 -6.063 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.531 -2.881 -4.020 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.393 -3.706 -5.576 1.00 0.00 H new ATOM 171 N HIS A 9 10.326 -4.162 2.603 1.00 0.00 N ATOM 172 CA HIS A 9 11.517 -4.241 3.464 1.00 0.00 C ATOM 173 C HIS A 9 11.442 -3.319 4.688 1.00 0.00 C ATOM 174 O HIS A 9 11.516 -3.801 5.818 1.00 0.00 O ATOM 175 CB HIS A 9 12.806 -3.968 2.672 1.00 0.00 C ATOM 176 CG HIS A 9 14.067 -4.229 3.443 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.888 -3.222 3.912 1.00 0.00 N ATOM 178 CD2 HIS A 9 14.658 -5.391 3.806 1.00 0.00 C ATOM 179 CE1 HIS A 9 15.926 -3.757 4.527 1.00 0.00 C ATOM 180 NE2 HIS A 9 15.811 -5.068 4.477 1.00 0.00 N ATOM 0 H HIS A 9 9.594 -4.822 2.864 1.00 0.00 H new ATOM 0 HA HIS A 9 11.541 -5.265 3.836 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.807 -4.588 1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.803 -2.929 2.342 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.291 -6.387 3.605 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.734 -3.212 4.993 1.00 0.00 H new ATOM 0 HE2 HIS A 9 16.472 -5.736 4.873 1.00 0.00 H new ATOM 189 N CYS A 10 11.293 -2.008 4.490 1.00 0.00 N ATOM 190 CA CYS A 10 11.392 -1.081 5.623 1.00 0.00 C ATOM 191 C CYS A 10 10.055 -0.985 6.367 1.00 0.00 C ATOM 192 O CYS A 10 10.018 -0.652 7.551 1.00 0.00 O ATOM 193 CB CYS A 10 11.854 0.324 5.196 1.00 0.00 C ATOM 194 SG CYS A 10 12.822 0.402 3.663 1.00 0.00 S ATOM 0 H CYS A 10 11.109 -1.572 3.586 1.00 0.00 H new ATOM 0 HA CYS A 10 12.150 -1.488 6.292 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.974 0.956 5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.450 0.751 6.002 1.00 0.00 H new ATOM 0 HG CYS A 10 13.866 1.155 3.847 1.00 0.00 H new ATOM 199 N GLY A 11 8.961 -1.277 5.662 1.00 0.00 N ATOM 200 CA GLY A 11 7.655 -1.329 6.296 1.00 0.00 C ATOM 201 C GLY A 11 6.991 0.027 6.426 1.00 0.00 C ATOM 202 O GLY A 11 6.270 0.279 7.393 1.00 0.00 O ATOM 0 H GLY A 11 8.958 -1.478 4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.006 -1.988 5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.759 -1.770 7.287 1.00 0.00 H new ATOM 206 N VAL A 12 7.233 0.907 5.463 1.00 0.00 N ATOM 207 CA VAL A 12 6.584 2.204 5.444 1.00 0.00 C ATOM 208 C VAL A 12 5.504 2.289 4.370 1.00 0.00 C ATOM 209 O VAL A 12 5.651 1.789 3.262 1.00 0.00 O ATOM 210 CB VAL A 12 7.599 3.358 5.295 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.581 3.095 4.175 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.888 4.674 5.068 1.00 0.00 C ATOM 0 H VAL A 12 7.874 0.743 4.687 1.00 0.00 H new ATOM 0 HA VAL A 12 6.096 2.316 6.412 1.00 0.00 H new ATOM 0 HB VAL A 12 8.160 3.418 6.227 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.279 3.928 4.100 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.132 2.177 4.382 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.040 2.989 3.234 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.623 5.472 4.966 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.291 4.613 4.158 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.237 4.887 5.916 1.00 0.00 H new ATOM 222 N LYS A 13 4.406 2.921 4.717 1.00 0.00 N ATOM 223 CA LYS A 13 3.287 3.050 3.800 1.00 0.00 C ATOM 224 C LYS A 13 3.435 4.321 2.967 1.00 0.00 C ATOM 225 O LYS A 13 3.025 5.400 3.391 1.00 0.00 O ATOM 226 CB LYS A 13 1.974 3.083 4.580 1.00 0.00 C ATOM 227 CG LYS A 13 1.836 1.955 5.591 1.00 0.00 C ATOM 228 CD LYS A 13 0.556 2.082 6.405 1.00 0.00 C ATOM 229 CE LYS A 13 0.600 3.268 7.360 1.00 0.00 C ATOM 230 NZ LYS A 13 1.586 3.065 8.455 1.00 0.00 N ATOM 0 H LYS A 13 4.260 3.356 5.628 1.00 0.00 H new ATOM 0 HA LYS A 13 3.278 2.190 3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.894 4.037 5.100 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.142 3.033 3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.843 0.997 5.071 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.696 1.960 6.261 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.293 2.192 5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.395 1.166 6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.855 4.171 6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.390 3.426 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.444 3.789 9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.454 2.121 8.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.550 3.143 8.073 1.00 0.00 H new ATOM 244 N VAL A 14 4.010 4.185 1.777 1.00 0.00 N ATOM 245 CA VAL A 14 4.255 5.341 0.908 1.00 0.00 C ATOM 246 C VAL A 14 2.949 5.880 0.331 1.00 0.00 C ATOM 247 O VAL A 14 2.868 7.040 -0.069 1.00 0.00 O ATOM 248 CB VAL A 14 5.225 5.044 -0.270 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.472 5.905 -0.159 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.610 3.572 -0.354 1.00 0.00 C ATOM 0 H VAL A 14 4.316 3.292 1.389 1.00 0.00 H new ATOM 0 HA VAL A 14 4.728 6.083 1.552 1.00 0.00 H new ATOM 0 HB VAL A 14 4.693 5.291 -1.189 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.141 5.685 -0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.191 6.958 -0.188 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.980 5.690 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.288 3.421 -1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.104 3.272 0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.713 2.969 -0.499 1.00 0.00 H new ATOM 260 N GLY A 15 1.931 5.033 0.288 1.00 0.00 N ATOM 261 CA GLY A 15 0.649 5.449 -0.238 1.00 0.00 C ATOM 262 C GLY A 15 -0.487 5.105 0.697 1.00 0.00 C ATOM 263 O GLY A 15 -1.425 4.401 0.318 1.00 0.00 O ATOM 0 H GLY A 15 1.971 4.065 0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.661 6.525 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.481 4.971 -1.203 1.00 0.00 H new ATOM 515 N THR A 33 -26.609 3.809 -3.829 1.00 0.00 N ATOM 516 CA THR A 33 -27.223 2.714 -3.109 1.00 0.00 C ATOM 517 C THR A 33 -26.718 1.379 -3.631 1.00 0.00 C ATOM 518 O THR A 33 -25.925 1.333 -4.577 1.00 0.00 O ATOM 519 CB THR A 33 -28.759 2.755 -3.218 1.00 0.00 C ATOM 520 OG1 THR A 33 -29.151 3.203 -4.523 1.00 0.00 O ATOM 521 CG2 THR A 33 -29.362 3.653 -2.152 1.00 0.00 C ATOM 0 HA THR A 33 -26.946 2.823 -2.060 1.00 0.00 H new ATOM 0 HB THR A 33 -29.136 1.744 -3.060 1.00 0.00 H new ATOM 0 HG1 THR A 33 -30.126 3.157 -4.605 1.00 0.00 H new ATOM 0 HG21 THR A 33 -30.447 3.662 -2.255 1.00 0.00 H new ATOM 0 HG22 THR A 33 -29.094 3.277 -1.165 1.00 0.00 H new ATOM 0 HG23 THR A 33 -28.978 4.666 -2.270 1.00 0.00 H new ATOM 529 N ASN A 34 -27.185 0.296 -3.030 1.00 0.00 N ATOM 530 CA ASN A 34 -26.820 -1.044 -3.476 1.00 0.00 C ATOM 531 C ASN A 34 -27.347 -1.282 -4.884 1.00 0.00 C ATOM 532 O ASN A 34 -26.826 -2.114 -5.629 1.00 0.00 O ATOM 533 CB ASN A 34 -27.364 -2.092 -2.505 1.00 0.00 C ATOM 534 CG ASN A 34 -26.840 -1.888 -1.097 1.00 0.00 C ATOM 535 OD1 ASN A 34 -25.693 -1.479 -0.897 1.00 0.00 O ATOM 536 ND2 ASN A 34 -27.680 -2.151 -0.111 1.00 0.00 N ATOM 0 H ASN A 34 -27.819 0.316 -2.231 1.00 0.00 H new ATOM 0 HA ASN A 34 -25.734 -1.132 -3.494 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -28.453 -2.048 -2.496 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -27.088 -3.087 -2.854 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -27.388 -2.017 0.857 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -28.620 -2.488 -0.318 1.00 0.00 H new ATOM 543 N GLU A 35 -28.378 -0.521 -5.240 1.00 0.00 N ATOM 544 CA GLU A 35 -28.907 -0.513 -6.596 1.00 0.00 C ATOM 545 C GLU A 35 -27.792 -0.201 -7.573 1.00 0.00 C ATOM 546 O GLU A 35 -27.507 -0.969 -8.491 1.00 0.00 O ATOM 547 CB GLU A 35 -29.977 0.565 -6.734 1.00 0.00 C ATOM 548 CG GLU A 35 -30.969 0.587 -5.595 1.00 0.00 C ATOM 549 CD GLU A 35 -31.997 1.687 -5.745 1.00 0.00 C ATOM 550 OE1 GLU A 35 -33.004 1.477 -6.449 1.00 0.00 O ATOM 551 OE2 GLU A 35 -31.793 2.773 -5.163 1.00 0.00 O ATOM 0 H GLU A 35 -28.867 0.104 -4.599 1.00 0.00 H new ATOM 0 HA GLU A 35 -29.336 -1.492 -6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -29.492 1.539 -6.800 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -30.515 0.412 -7.670 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -31.477 -0.376 -5.541 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -30.435 0.719 -4.654 1.00 0.00 H new ATOM 558 N GLU A 36 -27.141 0.926 -7.334 1.00 0.00 N ATOM 559 CA GLU A 36 -26.085 1.401 -8.213 1.00 0.00 C ATOM 560 C GLU A 36 -24.874 0.478 -8.146 1.00 0.00 C ATOM 561 O GLU A 36 -24.174 0.281 -9.141 1.00 0.00 O ATOM 562 CB GLU A 36 -25.677 2.820 -7.831 1.00 0.00 C ATOM 563 CG GLU A 36 -25.150 3.629 -9.001 1.00 0.00 C ATOM 564 CD GLU A 36 -26.214 3.864 -10.053 1.00 0.00 C ATOM 565 OE1 GLU A 36 -26.396 2.998 -10.929 1.00 0.00 O ATOM 566 OE2 GLU A 36 -26.883 4.917 -9.999 1.00 0.00 O ATOM 0 H GLU A 36 -27.327 1.531 -6.534 1.00 0.00 H new ATOM 0 HA GLU A 36 -26.466 1.403 -9.234 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -26.536 3.334 -7.401 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -24.912 2.774 -7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -24.778 4.588 -8.640 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -24.305 3.108 -9.450 1.00 0.00 H new ATOM 573 N ARG A 37 -24.643 -0.088 -6.963 1.00 0.00 N ATOM 574 CA ARG A 37 -23.522 -0.999 -6.744 1.00 0.00 C ATOM 575 C ARG A 37 -23.562 -2.176 -7.712 1.00 0.00 C ATOM 576 O ARG A 37 -22.569 -2.485 -8.358 1.00 0.00 O ATOM 577 CB ARG A 37 -23.513 -1.524 -5.308 1.00 0.00 C ATOM 578 CG ARG A 37 -23.116 -0.488 -4.271 1.00 0.00 C ATOM 579 CD ARG A 37 -23.082 -1.087 -2.873 1.00 0.00 C ATOM 580 NE ARG A 37 -22.200 -2.251 -2.794 1.00 0.00 N ATOM 581 CZ ARG A 37 -22.148 -3.081 -1.752 1.00 0.00 C ATOM 582 NH1 ARG A 37 -22.938 -2.891 -0.700 1.00 0.00 N ATOM 583 NH2 ARG A 37 -21.309 -4.106 -1.768 1.00 0.00 N ATOM 0 H ARG A 37 -25.221 0.070 -6.137 1.00 0.00 H new ATOM 0 HA ARG A 37 -22.610 -0.429 -6.923 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.506 -1.903 -5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -22.825 -2.367 -5.245 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -22.136 -0.081 -4.518 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -23.821 0.343 -4.296 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -22.747 -0.331 -2.163 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -24.091 -1.377 -2.579 1.00 0.00 H new ATOM 0 HE ARG A 37 -21.586 -2.440 -3.586 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -23.589 -2.106 -0.687 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -22.893 -3.530 0.094 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -20.705 -4.258 -2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -21.267 -4.743 -0.972 1.00 0.00 H new ATOM 597 N ASN A 38 -24.708 -2.829 -7.810 1.00 0.00 N ATOM 598 CA ASN A 38 -24.839 -3.987 -8.687 1.00 0.00 C ATOM 599 C ASN A 38 -24.997 -3.565 -10.140 1.00 0.00 C ATOM 600 O ASN A 38 -24.445 -4.194 -11.041 1.00 0.00 O ATOM 601 CB ASN A 38 -26.031 -4.857 -8.277 1.00 0.00 C ATOM 602 CG ASN A 38 -25.833 -5.525 -6.932 1.00 0.00 C ATOM 603 OD1 ASN A 38 -25.236 -6.706 -6.937 1.00 0.00 O flip ATOM 604 ND2 ASN A 38 -26.212 -4.982 -5.895 1.00 0.00 N flip ATOM 0 H ASN A 38 -25.556 -2.582 -7.299 1.00 0.00 H new ATOM 0 HA ASN A 38 -23.923 -4.569 -8.587 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -26.930 -4.242 -8.243 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -26.196 -5.621 -9.037 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -26.668 -4.071 -5.934 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -26.070 -5.443 -4.996 1.00 0.00 H new ATOM 611 N ASP A 39 -25.735 -2.489 -10.359 1.00 0.00 N ATOM 612 CA ASP A 39 -26.112 -2.086 -11.709 1.00 0.00 C ATOM 613 C ASP A 39 -24.978 -1.393 -12.455 1.00 0.00 C ATOM 614 O ASP A 39 -24.566 -1.843 -13.526 1.00 0.00 O ATOM 615 CB ASP A 39 -27.324 -1.164 -11.662 1.00 0.00 C ATOM 616 CG ASP A 39 -27.827 -0.807 -13.042 1.00 0.00 C ATOM 617 OD1 ASP A 39 -27.577 0.331 -13.500 1.00 0.00 O ATOM 618 OD2 ASP A 39 -28.480 -1.661 -13.678 1.00 0.00 O ATOM 0 H ASP A 39 -26.086 -1.878 -9.622 1.00 0.00 H new ATOM 0 HA ASP A 39 -26.353 -2.999 -12.253 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -28.123 -1.647 -11.100 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -27.063 -0.252 -11.125 1.00 0.00 H new ATOM 623 N MET A 40 -24.477 -0.302 -11.901 1.00 0.00 N ATOM 624 CA MET A 40 -23.495 0.517 -12.602 1.00 0.00 C ATOM 625 C MET A 40 -22.076 0.166 -12.176 1.00 0.00 C ATOM 626 O MET A 40 -21.164 0.118 -13.000 1.00 0.00 O ATOM 627 CB MET A 40 -23.762 2.000 -12.339 1.00 0.00 C ATOM 628 CG MET A 40 -22.878 2.935 -13.148 1.00 0.00 C ATOM 629 SD MET A 40 -23.168 2.801 -14.924 1.00 0.00 S ATOM 630 CE MET A 40 -21.953 3.960 -15.551 1.00 0.00 C ATOM 0 H MET A 40 -24.730 0.038 -10.973 1.00 0.00 H new ATOM 0 HA MET A 40 -23.591 0.314 -13.669 1.00 0.00 H new ATOM 0 HB2 MET A 40 -24.806 2.217 -12.564 1.00 0.00 H new ATOM 0 HB3 MET A 40 -23.615 2.204 -11.278 1.00 0.00 H new ATOM 0 HG2 MET A 40 -23.056 3.963 -12.831 1.00 0.00 H new ATOM 0 HG3 MET A 40 -21.832 2.713 -12.937 1.00 0.00 H new ATOM 0 HE1 MET A 40 -22.007 3.991 -16.639 1.00 0.00 H new ATOM 0 HE2 MET A 40 -22.156 4.953 -15.149 1.00 0.00 H new ATOM 0 HE3 MET A 40 -20.956 3.642 -15.246 1.00 0.00 H new ATOM 761 N VAL A 49 -6.240 -1.117 -5.155 1.00 0.00 N ATOM 762 CA VAL A 49 -4.867 -0.857 -5.517 1.00 0.00 C ATOM 763 C VAL A 49 -3.926 -1.106 -4.340 1.00 0.00 C ATOM 764 O VAL A 49 -3.848 -0.311 -3.406 1.00 0.00 O ATOM 765 CB VAL A 49 -4.716 0.586 -6.036 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.161 0.667 -7.489 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.531 1.566 -5.186 1.00 0.00 C ATOM 0 HA VAL A 49 -4.591 -1.548 -6.314 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.664 0.864 -5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.051 1.691 -7.847 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.546 0.002 -8.096 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.206 0.366 -7.567 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.406 2.576 -5.575 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.585 1.291 -5.224 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.183 1.529 -4.154 1.00 0.00 H new ATOM 777 N HIS A 50 -3.219 -2.221 -4.398 1.00 0.00 N ATOM 778 CA HIS A 50 -2.318 -2.632 -3.332 1.00 0.00 C ATOM 779 C HIS A 50 -0.999 -3.101 -3.936 1.00 0.00 C ATOM 780 O HIS A 50 -0.876 -4.248 -4.361 1.00 0.00 O ATOM 781 CB HIS A 50 -2.967 -3.760 -2.517 1.00 0.00 C ATOM 782 CG HIS A 50 -2.167 -4.214 -1.334 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.412 -3.780 -0.050 1.00 0.00 N ATOM 784 CD2 HIS A 50 -1.136 -5.088 -1.241 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.569 -4.365 0.779 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.785 -5.163 0.082 1.00 0.00 N ATOM 0 H HIS A 50 -3.252 -2.868 -5.185 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.122 -1.789 -2.669 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.945 -3.424 -2.171 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.137 -4.613 -3.173 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.676 -5.626 -2.057 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.528 -4.215 1.848 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -0.038 -5.743 0.465 1.00 0.00 H new ATOM 795 N VAL A 51 -0.021 -2.212 -3.982 1.00 0.00 N ATOM 796 CA VAL A 51 1.255 -2.521 -4.612 1.00 0.00 C ATOM 797 C VAL A 51 2.406 -2.372 -3.625 1.00 0.00 C ATOM 798 O VAL A 51 2.392 -1.486 -2.767 1.00 0.00 O ATOM 799 CB VAL A 51 1.512 -1.613 -5.840 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.521 -1.897 -6.948 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.436 -0.159 -5.456 1.00 0.00 C ATOM 0 H VAL A 51 -0.084 -1.272 -3.592 1.00 0.00 H new ATOM 0 HA VAL A 51 1.203 -3.558 -4.945 1.00 0.00 H new ATOM 0 HB VAL A 51 2.516 -1.834 -6.204 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.727 -1.244 -7.796 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.612 -2.937 -7.260 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.491 -1.714 -6.587 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.620 0.459 -6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.445 0.061 -5.058 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.188 0.057 -4.697 1.00 0.00 H new ATOM 811 N LEU A 52 3.389 -3.253 -3.737 1.00 0.00 N ATOM 812 CA LEU A 52 4.597 -3.146 -2.931 1.00 0.00 C ATOM 813 C LEU A 52 5.691 -2.555 -3.800 1.00 0.00 C ATOM 814 O LEU A 52 6.000 -3.087 -4.867 1.00 0.00 O ATOM 815 CB LEU A 52 5.057 -4.505 -2.366 1.00 0.00 C ATOM 816 CG LEU A 52 3.996 -5.349 -1.641 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.169 -4.490 -0.694 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.108 -6.079 -2.641 1.00 0.00 C ATOM 0 H LEU A 52 3.375 -4.048 -4.376 1.00 0.00 H new ATOM 0 HA LEU A 52 4.383 -2.508 -2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.458 -5.097 -3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.879 -4.324 -1.673 1.00 0.00 H new ATOM 0 HG LEU A 52 4.512 -6.099 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.426 -5.111 -0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.823 -4.036 0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.665 -3.706 -1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.365 -6.670 -2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.603 -5.352 -3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.719 -6.738 -3.257 1.00 0.00 H new ATOM 830 N THR A 53 6.269 -1.457 -3.361 1.00 0.00 N ATOM 831 CA THR A 53 7.206 -0.726 -4.188 1.00 0.00 C ATOM 832 C THR A 53 8.370 -0.191 -3.356 1.00 0.00 C ATOM 833 O THR A 53 8.431 -0.394 -2.138 1.00 0.00 O ATOM 834 CB THR A 53 6.483 0.433 -4.919 1.00 0.00 C ATOM 835 OG1 THR A 53 7.326 0.998 -5.932 1.00 0.00 O ATOM 836 CG2 THR A 53 6.063 1.522 -3.941 1.00 0.00 C ATOM 0 H THR A 53 6.107 -1.052 -2.439 1.00 0.00 H new ATOM 0 HA THR A 53 7.612 -1.411 -4.932 1.00 0.00 H new ATOM 0 HB THR A 53 5.590 0.019 -5.387 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.851 1.727 -6.383 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.558 2.322 -4.482 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.385 1.102 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.945 1.922 -3.441 1.00 0.00 H new ATOM 844 N ILE A 54 9.281 0.495 -4.029 1.00 0.00 N ATOM 845 CA ILE A 54 10.468 1.041 -3.405 1.00 0.00 C ATOM 846 C ILE A 54 10.177 2.415 -2.815 1.00 0.00 C ATOM 847 O ILE A 54 9.855 3.362 -3.530 1.00 0.00 O ATOM 848 CB ILE A 54 11.627 1.116 -4.436 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.345 -0.229 -4.509 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.615 2.230 -4.119 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.240 -0.372 -5.718 1.00 0.00 C ATOM 0 H ILE A 54 9.214 0.687 -5.028 1.00 0.00 H new ATOM 0 HA ILE A 54 10.772 0.382 -2.592 1.00 0.00 H new ATOM 0 HB ILE A 54 11.188 1.349 -5.406 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.943 -0.362 -3.607 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.603 -1.027 -4.520 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.406 2.240 -4.869 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.097 3.189 -4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.051 2.060 -3.135 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.717 -1.352 -5.704 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.645 -0.272 -6.625 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.005 0.404 -5.698 1.00 0.00 H new ATOM 863 N CYS A 55 10.258 2.503 -1.496 1.00 0.00 N ATOM 864 CA CYS A 55 10.089 3.772 -0.814 1.00 0.00 C ATOM 865 C CYS A 55 11.390 4.565 -0.911 1.00 0.00 C ATOM 866 O CYS A 55 12.356 4.087 -1.514 1.00 0.00 O ATOM 867 CB CYS A 55 9.694 3.546 0.653 1.00 0.00 C ATOM 868 SG CYS A 55 11.069 3.132 1.761 1.00 0.00 S ATOM 0 H CYS A 55 10.439 1.711 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 55 9.288 4.338 -1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.206 4.447 1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.958 2.743 0.696 1.00 0.00 H new ATOM 0 HG CYS A 55 11.573 1.984 1.417 1.00 0.00 H new ATOM 873 N GLU A 56 11.428 5.754 -0.336 1.00 0.00 N ATOM 874 CA GLU A 56 12.645 6.549 -0.342 1.00 0.00 C ATOM 875 C GLU A 56 13.784 5.777 0.312 1.00 0.00 C ATOM 876 O GLU A 56 14.869 5.654 -0.251 1.00 0.00 O ATOM 877 CB GLU A 56 12.407 7.871 0.379 1.00 0.00 C ATOM 878 CG GLU A 56 11.376 8.748 -0.305 1.00 0.00 C ATOM 879 CD GLU A 56 11.015 9.963 0.516 1.00 0.00 C ATOM 880 OE1 GLU A 56 11.633 11.026 0.311 1.00 0.00 O ATOM 881 OE2 GLU A 56 10.111 9.855 1.375 1.00 0.00 O ATOM 0 H GLU A 56 10.636 6.189 0.138 1.00 0.00 H new ATOM 0 HA GLU A 56 12.925 6.761 -1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.082 7.667 1.399 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.349 8.415 0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.761 9.069 -1.273 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.477 8.163 -0.498 1.00 0.00 H new ATOM 888 N ASP A 57 13.504 5.211 1.481 1.00 0.00 N ATOM 889 CA ASP A 57 14.494 4.439 2.230 1.00 0.00 C ATOM 890 C ASP A 57 14.900 3.180 1.459 1.00 0.00 C ATOM 891 O ASP A 57 16.049 2.743 1.531 1.00 0.00 O ATOM 892 CB ASP A 57 13.930 4.060 3.601 1.00 0.00 C ATOM 893 CG ASP A 57 14.983 3.509 4.541 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.593 4.304 5.286 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.190 2.278 4.558 1.00 0.00 O ATOM 0 H ASP A 57 12.593 5.272 1.935 1.00 0.00 H new ATOM 0 HA ASP A 57 15.382 5.056 2.366 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.470 4.938 4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.142 3.318 3.471 1.00 0.00 H new ATOM 900 N CYS A 58 13.958 2.612 0.701 1.00 0.00 N ATOM 901 CA CYS A 58 14.255 1.458 -0.150 1.00 0.00 C ATOM 902 C CYS A 58 15.299 1.831 -1.197 1.00 0.00 C ATOM 903 O CYS A 58 16.338 1.191 -1.310 1.00 0.00 O ATOM 904 CB CYS A 58 13.000 0.971 -0.879 1.00 0.00 C ATOM 905 SG CYS A 58 11.900 -0.114 0.059 1.00 0.00 S ATOM 0 H CYS A 58 12.990 2.930 0.659 1.00 0.00 H new ATOM 0 HA CYS A 58 14.630 0.664 0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 58 12.430 1.843 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 58 13.311 0.445 -1.782 1.00 0.00 H new ATOM 0 HG CYS A 58 12.141 0.018 1.330 1.00 0.00 H new ATOM 910 N GLN A 59 14.998 2.886 -1.951 1.00 0.00 N ATOM 911 CA GLN A 59 15.884 3.391 -2.997 1.00 0.00 C ATOM 912 C GLN A 59 17.262 3.716 -2.423 1.00 0.00 C ATOM 913 O GLN A 59 18.281 3.510 -3.074 1.00 0.00 O ATOM 914 CB GLN A 59 15.246 4.632 -3.644 1.00 0.00 C ATOM 915 CG GLN A 59 15.807 5.016 -5.017 1.00 0.00 C ATOM 916 CD GLN A 59 17.201 5.641 -5.010 1.00 0.00 C ATOM 917 OE1 GLN A 59 17.978 5.430 -5.940 1.00 0.00 O ATOM 918 NE2 GLN A 59 17.513 6.453 -4.010 1.00 0.00 N ATOM 0 H GLN A 59 14.132 3.415 -1.854 1.00 0.00 H new ATOM 0 HA GLN A 59 16.020 2.625 -3.760 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.174 4.459 -3.743 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.371 5.478 -2.969 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.832 4.123 -5.642 1.00 0.00 H new ATOM 0 HG3 GLN A 59 15.117 5.716 -5.489 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.848 6.608 -3.253 1.00 0.00 H new ATOM 0 HE22 GLN A 59 18.418 6.923 -3.998 1.00 0.00 H new ATOM 927 N GLU A 60 17.286 4.205 -1.195 1.00 0.00 N ATOM 928 CA GLU A 60 18.512 4.557 -0.534 1.00 0.00 C ATOM 929 C GLU A 60 19.363 3.337 -0.225 1.00 0.00 C ATOM 930 O GLU A 60 20.575 3.333 -0.459 1.00 0.00 O ATOM 931 CB GLU A 60 18.170 5.264 0.753 1.00 0.00 C ATOM 932 CG GLU A 60 17.635 6.662 0.573 1.00 0.00 C ATOM 933 CD GLU A 60 18.602 7.575 -0.148 1.00 0.00 C ATOM 934 OE1 GLU A 60 18.565 7.617 -1.394 1.00 0.00 O ATOM 935 OE2 GLU A 60 19.389 8.265 0.528 1.00 0.00 O ATOM 0 H GLU A 60 16.449 4.366 -0.635 1.00 0.00 H new ATOM 0 HA GLU A 60 19.090 5.201 -1.197 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.431 4.672 1.293 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.062 5.307 1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 60 16.700 6.618 0.015 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.404 7.086 1.550 1.00 0.00 H new ATOM 942 N ALA A 61 18.717 2.309 0.307 1.00 0.00 N ATOM 943 CA ALA A 61 19.378 1.055 0.614 1.00 0.00 C ATOM 944 C ALA A 61 19.865 0.445 -0.678 1.00 0.00 C ATOM 945 O ALA A 61 20.870 -0.263 -0.734 1.00 0.00 O ATOM 946 CB ALA A 61 18.422 0.109 1.325 1.00 0.00 C ATOM 0 H ALA A 61 17.723 2.323 0.536 1.00 0.00 H new ATOM 0 HA ALA A 61 20.222 1.234 1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 61 18.935 -0.827 1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.082 0.566 2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 61 17.564 -0.091 0.683 1.00 0.00 H new ATOM 952 N LEU A 62 19.111 0.749 -1.708 1.00 0.00 N ATOM 953 CA LEU A 62 19.309 0.218 -3.021 1.00 0.00 C ATOM 954 C LEU A 62 20.526 0.822 -3.710 1.00 0.00 C ATOM 955 O LEU A 62 21.458 0.114 -4.088 1.00 0.00 O ATOM 956 CB LEU A 62 18.066 0.544 -3.828 1.00 0.00 C ATOM 957 CG LEU A 62 17.482 -0.638 -4.549 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.563 -1.426 -3.628 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.765 -0.209 -5.819 1.00 0.00 C ATOM 0 H LEU A 62 18.322 1.392 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 62 19.482 -0.856 -2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.311 0.960 -3.162 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.310 1.318 -4.556 1.00 0.00 H new ATOM 0 HG LEU A 62 18.300 -1.294 -4.847 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.150 -2.278 -4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.129 -1.782 -2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.751 -0.784 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.353 -1.086 -6.318 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.957 0.477 -5.566 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.470 0.290 -6.484 1.00 0.00 H new ATOM 971 N ASP A 63 20.497 2.134 -3.870 1.00 0.00 N ATOM 972 CA ASP A 63 21.524 2.843 -4.623 1.00 0.00 C ATOM 973 C ASP A 63 22.836 2.897 -3.855 1.00 0.00 C ATOM 974 O ASP A 63 23.907 2.675 -4.421 1.00 0.00 O ATOM 975 CB ASP A 63 21.052 4.261 -4.949 1.00 0.00 C ATOM 976 CG ASP A 63 21.977 4.977 -5.913 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.792 5.812 -5.466 1.00 0.00 O ATOM 978 OD2 ASP A 63 21.885 4.716 -7.130 1.00 0.00 O ATOM 0 H ASP A 63 19.768 2.736 -3.486 1.00 0.00 H new ATOM 0 HA ASP A 63 21.697 2.297 -5.550 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.051 4.217 -5.377 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.979 4.837 -4.026 1.00 0.00 H new