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 20:sc= 1.62 USER MOD Set 1.2: A 10 CYS SG : rot 165:sc= 0.223 USER MOD Set 1.3: A 55 CYS SG : rot -52:sc= -0.387! USER MOD Set 1.4: A 58 CYS SG : rot 137:sc= 0.852 USER MOD Set 2.1: A 4 HIS : no HD1:sc= 0.0154 K(o=0.64,f=-1.6) USER MOD Set 2.2: A 6 TYR OH : rot -55:sc= 0.627 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) USER MOD Single : A 13 LYS NZ :NH3+ 171:sc=-0.00576 (180deg=-0.113) USER MOD Single : A 33 THR OG1 : rot -9:sc= 0.39 USER MOD Single : A 34 ASN : amide:sc= 1.13 K(o=1.1,f=-9.4!) USER MOD Single : A 38 ASN :FLIP amide:sc= 0.488 F(o=-0.26,f=0.49) USER MOD Single : A 40 MET CE :methyl 155:sc= -1.28 (180deg=-2.2) USER MOD Single : A 50 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=-0.00098) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.255 USER MOD Single : A 59 GLN : amide:sc= 0.674 K(o=0.67,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.164 3.767 -6.334 1.00 0.00 N ATOM 59 CA LEU A 3 -2.915 2.543 -5.586 1.00 0.00 C ATOM 60 C LEU A 3 -2.178 2.864 -4.302 1.00 0.00 C ATOM 61 O LEU A 3 -1.495 3.884 -4.202 1.00 0.00 O ATOM 62 CB LEU A 3 -2.109 1.519 -6.399 1.00 0.00 C ATOM 63 CG LEU A 3 -2.782 0.962 -7.649 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.752 1.985 -8.751 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.100 -0.322 -8.086 1.00 0.00 C ATOM 0 HA LEU A 3 -3.884 2.098 -5.361 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.168 1.983 -6.696 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.860 0.684 -5.745 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.823 0.734 -7.419 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.235 1.577 -9.639 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.281 2.882 -8.429 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.718 2.238 -8.984 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.591 -0.709 -8.979 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.052 -0.120 -8.306 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.167 -1.060 -7.287 1.00 0.00 H new ATOM 77 N HIS A 4 -2.315 1.995 -3.318 1.00 0.00 N ATOM 78 CA HIS A 4 -1.700 2.234 -2.017 1.00 0.00 C ATOM 79 C HIS A 4 -0.298 1.655 -2.013 1.00 0.00 C ATOM 80 O HIS A 4 -0.116 0.459 -2.228 1.00 0.00 O ATOM 81 CB HIS A 4 -2.496 1.584 -0.879 1.00 0.00 C ATOM 82 CG HIS A 4 -3.912 2.060 -0.712 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.492 2.262 0.524 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.883 2.330 -1.622 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.749 2.629 0.365 1.00 0.00 C ATOM 86 NE2 HIS A 4 -6.013 2.678 -0.925 1.00 0.00 N ATOM 0 H HIS A 4 -2.841 1.124 -3.389 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.682 3.312 -1.854 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.512 0.506 -1.043 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.963 1.756 0.056 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.784 2.280 -2.696 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.446 2.852 1.160 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.910 2.933 -1.338 1.00 0.00 H new ATOM 95 N TYR A 5 0.679 2.493 -1.743 1.00 0.00 N ATOM 96 CA TYR A 5 2.069 2.062 -1.726 1.00 0.00 C ATOM 97 C TYR A 5 2.468 1.614 -0.333 1.00 0.00 C ATOM 98 O TYR A 5 2.374 2.381 0.621 1.00 0.00 O ATOM 99 CB TYR A 5 2.998 3.190 -2.175 1.00 0.00 C ATOM 100 CG TYR A 5 3.069 3.433 -3.670 1.00 0.00 C ATOM 101 CD1 TYR A 5 2.002 3.163 -4.515 1.00 0.00 C ATOM 102 CD2 TYR A 5 4.221 3.962 -4.230 1.00 0.00 C ATOM 103 CE1 TYR A 5 2.083 3.412 -5.870 1.00 0.00 C ATOM 104 CE2 TYR A 5 4.313 4.209 -5.580 1.00 0.00 C ATOM 105 CZ TYR A 5 3.240 3.932 -6.399 1.00 0.00 C ATOM 106 OH TYR A 5 3.315 4.179 -7.750 1.00 0.00 O ATOM 0 H TYR A 5 0.541 3.481 -1.531 1.00 0.00 H new ATOM 0 HA TYR A 5 2.164 1.226 -2.419 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.678 4.113 -1.691 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.003 2.973 -1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.092 2.751 -4.105 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.064 4.185 -3.593 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.241 3.199 -6.512 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.222 4.618 -5.996 1.00 0.00 H new ATOM 0 HH TYR A 5 4.197 4.547 -7.967 1.00 0.00 H new ATOM 116 N TYR A 6 2.900 0.372 -0.226 1.00 0.00 N ATOM 117 CA TYR A 6 3.422 -0.159 1.021 1.00 0.00 C ATOM 118 C TYR A 6 4.784 -0.780 0.746 1.00 0.00 C ATOM 119 O TYR A 6 4.926 -1.583 -0.173 1.00 0.00 O ATOM 120 CB TYR A 6 2.462 -1.195 1.608 1.00 0.00 C ATOM 121 CG TYR A 6 1.071 -0.655 1.857 1.00 0.00 C ATOM 122 CD1 TYR A 6 -0.012 -1.113 1.119 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.839 0.319 2.824 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.284 -0.622 1.336 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.432 0.813 3.046 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.486 0.341 2.300 1.00 0.00 C ATOM 127 OH TYR A 6 -2.752 0.836 2.518 1.00 0.00 O ATOM 0 H TYR A 6 2.900 -0.296 -0.997 1.00 0.00 H new ATOM 0 HA TYR A 6 3.525 0.643 1.752 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.397 -2.045 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.872 -1.568 2.547 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.143 -1.867 0.361 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.665 0.694 3.410 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.115 -0.991 0.754 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.597 1.566 3.802 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.117 1.182 1.677 1.00 0.00 H new ATOM 137 N CYS A 7 5.792 -0.401 1.518 1.00 0.00 N ATOM 138 CA CYS A 7 7.152 -0.747 1.155 1.00 0.00 C ATOM 139 C CYS A 7 7.476 -2.211 1.374 1.00 0.00 C ATOM 140 O CYS A 7 7.014 -2.844 2.326 1.00 0.00 O ATOM 141 CB CYS A 7 8.202 0.079 1.892 1.00 0.00 C ATOM 142 SG CYS A 7 9.841 -0.199 1.152 1.00 0.00 S ATOM 0 H CYS A 7 5.695 0.134 2.381 1.00 0.00 H new ATOM 0 HA CYS A 7 7.196 -0.521 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.946 1.137 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.218 -0.195 2.947 1.00 0.00 H new ATOM 0 HG CYS A 7 9.700 -0.675 -0.049 1.00 0.00 H new ATOM 147 N ARG A 8 8.297 -2.716 0.464 1.00 0.00 N ATOM 148 CA ARG A 8 8.942 -4.004 0.594 1.00 0.00 C ATOM 149 C ARG A 8 9.713 -4.071 1.911 1.00 0.00 C ATOM 150 O ARG A 8 10.660 -3.307 2.125 1.00 0.00 O ATOM 151 CB ARG A 8 9.893 -4.198 -0.589 1.00 0.00 C ATOM 152 CG ARG A 8 10.715 -5.474 -0.540 1.00 0.00 C ATOM 153 CD ARG A 8 11.899 -5.390 -1.488 1.00 0.00 C ATOM 154 NE ARG A 8 12.781 -4.277 -1.144 1.00 0.00 N ATOM 155 CZ ARG A 8 13.937 -4.416 -0.492 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.346 -5.616 -0.092 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.677 -3.347 -0.222 1.00 0.00 N ATOM 0 H ARG A 8 8.534 -2.228 -0.400 1.00 0.00 H new ATOM 0 HA ARG A 8 8.193 -4.796 0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.311 -4.192 -1.510 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.572 -3.346 -0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.069 -5.645 0.477 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.089 -6.326 -0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.460 -6.324 -1.455 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.540 -5.269 -2.510 1.00 0.00 H new ATOM 0 HE ARG A 8 12.496 -3.337 -1.419 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.775 -6.439 -0.283 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.231 -5.713 0.406 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.362 -2.422 -0.513 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.561 -3.451 0.276 1.00 0.00 H new ATOM 171 N HIS A 9 9.236 -4.933 2.805 1.00 0.00 N ATOM 172 CA HIS A 9 9.892 -5.240 4.086 1.00 0.00 C ATOM 173 C HIS A 9 9.570 -4.191 5.148 1.00 0.00 C ATOM 174 O HIS A 9 9.241 -4.534 6.282 1.00 0.00 O ATOM 175 CB HIS A 9 11.414 -5.394 3.929 1.00 0.00 C ATOM 176 CG HIS A 9 12.117 -5.800 5.193 1.00 0.00 C ATOM 177 ND1 HIS A 9 12.821 -4.916 5.984 1.00 0.00 N ATOM 178 CD2 HIS A 9 12.225 -7.007 5.798 1.00 0.00 C ATOM 179 CE1 HIS A 9 13.329 -5.560 7.018 1.00 0.00 C ATOM 180 NE2 HIS A 9 12.982 -6.828 6.929 1.00 0.00 N ATOM 0 H HIS A 9 8.368 -5.450 2.663 1.00 0.00 H new ATOM 0 HA HIS A 9 9.491 -6.197 4.420 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.617 -6.137 3.157 1.00 0.00 H new ATOM 0 HB3 HIS A 9 11.831 -4.449 3.580 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.796 -7.937 5.455 1.00 0.00 H new ATOM 0 HE1 HIS A 9 13.927 -5.122 7.803 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.235 -7.559 7.594 1.00 0.00 H new ATOM 189 N CYS A 10 9.667 -2.920 4.784 1.00 0.00 N ATOM 190 CA CYS A 10 9.407 -1.840 5.730 1.00 0.00 C ATOM 191 C CYS A 10 7.927 -1.745 6.073 1.00 0.00 C ATOM 192 O CYS A 10 7.556 -1.405 7.194 1.00 0.00 O ATOM 193 CB CYS A 10 9.852 -0.502 5.153 1.00 0.00 C ATOM 194 SG CYS A 10 11.545 -0.461 4.570 1.00 0.00 S ATOM 0 H CYS A 10 9.922 -2.611 3.846 1.00 0.00 H new ATOM 0 HA CYS A 10 9.973 -2.066 6.634 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.191 -0.241 4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.727 0.266 5.916 1.00 0.00 H new ATOM 0 HG CYS A 10 11.724 0.593 3.830 1.00 0.00 H new ATOM 199 N GLY A 11 7.086 -2.025 5.086 1.00 0.00 N ATOM 200 CA GLY A 11 5.656 -1.886 5.264 1.00 0.00 C ATOM 201 C GLY A 11 5.214 -0.436 5.232 1.00 0.00 C ATOM 202 O GLY A 11 4.021 -0.146 5.307 1.00 0.00 O ATOM 0 H GLY A 11 7.372 -2.347 4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.138 -2.439 4.480 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.365 -2.332 6.215 1.00 0.00 H new ATOM 206 N VAL A 12 6.184 0.474 5.102 1.00 0.00 N ATOM 207 CA VAL A 12 5.906 1.896 5.119 1.00 0.00 C ATOM 208 C VAL A 12 5.069 2.325 3.935 1.00 0.00 C ATOM 209 O VAL A 12 5.310 1.921 2.799 1.00 0.00 O ATOM 210 CB VAL A 12 7.190 2.756 5.210 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.237 2.328 4.209 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.878 4.208 4.978 1.00 0.00 C ATOM 0 H VAL A 12 7.170 0.240 4.984 1.00 0.00 H new ATOM 0 HA VAL A 12 5.329 2.071 6.027 1.00 0.00 H new ATOM 0 HB VAL A 12 7.585 2.610 6.216 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.119 2.961 4.312 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.512 1.289 4.392 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.837 2.425 3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.795 4.793 5.047 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.442 4.333 3.987 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.170 4.553 5.732 1.00 0.00 H new ATOM 222 N LYS A 13 4.080 3.141 4.235 1.00 0.00 N ATOM 223 CA LYS A 13 3.171 3.659 3.235 1.00 0.00 C ATOM 224 C LYS A 13 3.884 4.704 2.384 1.00 0.00 C ATOM 225 O LYS A 13 4.017 5.859 2.787 1.00 0.00 O ATOM 226 CB LYS A 13 1.942 4.267 3.920 1.00 0.00 C ATOM 227 CG LYS A 13 1.301 3.347 4.947 1.00 0.00 C ATOM 228 CD LYS A 13 0.048 3.962 5.550 1.00 0.00 C ATOM 229 CE LYS A 13 -0.609 3.030 6.560 1.00 0.00 C ATOM 230 NZ LYS A 13 0.268 2.766 7.734 1.00 0.00 N ATOM 0 H LYS A 13 3.884 3.464 5.182 1.00 0.00 H new ATOM 0 HA LYS A 13 2.842 2.848 2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.232 5.197 4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.202 4.522 3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.049 2.396 4.477 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.018 3.131 5.739 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.303 4.904 6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.661 4.195 4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.547 3.469 6.900 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.857 2.086 6.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.271 2.256 8.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.081 2.189 7.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.608 3.669 8.124 1.00 0.00 H new ATOM 244 N VAL A 14 4.349 4.286 1.210 1.00 0.00 N ATOM 245 CA VAL A 14 5.095 5.174 0.322 1.00 0.00 C ATOM 246 C VAL A 14 4.131 6.029 -0.489 1.00 0.00 C ATOM 247 O VAL A 14 4.539 6.883 -1.278 1.00 0.00 O ATOM 248 CB VAL A 14 6.013 4.409 -0.661 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.351 5.104 -0.787 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.215 2.962 -0.256 1.00 0.00 C ATOM 0 H VAL A 14 4.223 3.339 0.851 1.00 0.00 H new ATOM 0 HA VAL A 14 5.724 5.792 0.962 1.00 0.00 H new ATOM 0 HB VAL A 14 5.512 4.410 -1.629 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.984 4.552 -1.482 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.201 6.117 -1.159 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.834 5.144 0.189 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.866 2.470 -0.978 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.673 2.921 0.732 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.251 2.453 -0.231 1.00 0.00 H new ATOM 260 N GLY A 15 2.851 5.769 -0.302 1.00 0.00 N ATOM 261 CA GLY A 15 1.827 6.514 -0.992 1.00 0.00 C ATOM 262 C GLY A 15 0.622 6.728 -0.111 1.00 0.00 C ATOM 263 O GLY A 15 -0.258 5.869 -0.031 1.00 0.00 O ATOM 0 H GLY A 15 2.500 5.045 0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.225 7.478 -1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.531 5.980 -1.895 1.00 0.00 H new ATOM 515 N THR A 33 -29.245 2.274 -3.337 1.00 0.00 N ATOM 516 CA THR A 33 -30.257 2.783 -4.239 1.00 0.00 C ATOM 517 C THR A 33 -29.623 3.059 -5.592 1.00 0.00 C ATOM 518 O THR A 33 -28.438 2.769 -5.786 1.00 0.00 O ATOM 519 CB THR A 33 -30.923 4.070 -3.701 1.00 0.00 C ATOM 520 OG1 THR A 33 -30.162 4.608 -2.608 1.00 0.00 O ATOM 521 CG2 THR A 33 -32.350 3.797 -3.249 1.00 0.00 C ATOM 0 HA THR A 33 -31.038 2.028 -4.331 1.00 0.00 H new ATOM 0 HB THR A 33 -30.949 4.798 -4.512 1.00 0.00 H new ATOM 0 HG1 THR A 33 -29.472 3.965 -2.342 1.00 0.00 H new ATOM 0 HG21 THR A 33 -32.796 4.719 -2.875 1.00 0.00 H new ATOM 0 HG22 THR A 33 -32.934 3.427 -4.092 1.00 0.00 H new ATOM 0 HG23 THR A 33 -32.344 3.049 -2.456 1.00 0.00 H new ATOM 529 N ASN A 34 -30.384 3.615 -6.522 1.00 0.00 N ATOM 530 CA ASN A 34 -29.854 3.932 -7.843 1.00 0.00 C ATOM 531 C ASN A 34 -28.675 4.889 -7.739 1.00 0.00 C ATOM 532 O ASN A 34 -27.750 4.835 -8.552 1.00 0.00 O ATOM 533 CB ASN A 34 -30.947 4.511 -8.743 1.00 0.00 C ATOM 534 CG ASN A 34 -31.857 3.426 -9.281 1.00 0.00 C ATOM 535 OD1 ASN A 34 -31.415 2.306 -9.535 1.00 0.00 O ATOM 536 ND2 ASN A 34 -33.133 3.737 -9.440 1.00 0.00 N ATOM 0 H ASN A 34 -31.366 3.856 -6.390 1.00 0.00 H new ATOM 0 HA ASN A 34 -29.498 3.006 -8.295 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -31.536 5.236 -8.181 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -30.489 5.048 -9.574 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -33.790 3.037 -9.785 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -33.460 4.677 -9.218 1.00 0.00 H new ATOM 543 N GLU A 35 -28.701 5.736 -6.712 1.00 0.00 N ATOM 544 CA GLU A 35 -27.604 6.656 -6.443 1.00 0.00 C ATOM 545 C GLU A 35 -26.279 5.904 -6.283 1.00 0.00 C ATOM 546 O GLU A 35 -25.254 6.318 -6.822 1.00 0.00 O ATOM 547 CB GLU A 35 -27.891 7.486 -5.189 1.00 0.00 C ATOM 548 CG GLU A 35 -28.026 6.650 -3.934 1.00 0.00 C ATOM 549 CD GLU A 35 -28.340 7.472 -2.707 1.00 0.00 C ATOM 550 OE1 GLU A 35 -29.466 7.354 -2.186 1.00 0.00 O ATOM 551 OE2 GLU A 35 -27.459 8.236 -2.255 1.00 0.00 O ATOM 0 H GLU A 35 -29.475 5.802 -6.051 1.00 0.00 H new ATOM 0 HA GLU A 35 -27.517 7.327 -7.297 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -27.088 8.210 -5.050 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -28.810 8.053 -5.340 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -28.813 5.910 -4.080 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -27.099 6.101 -3.769 1.00 0.00 H new ATOM 558 N GLU A 36 -26.295 4.797 -5.543 1.00 0.00 N ATOM 559 CA GLU A 36 -25.100 3.997 -5.376 1.00 0.00 C ATOM 560 C GLU A 36 -24.780 3.241 -6.657 1.00 0.00 C ATOM 561 O GLU A 36 -23.623 3.173 -7.073 1.00 0.00 O ATOM 562 CB GLU A 36 -25.272 3.027 -4.210 1.00 0.00 C ATOM 563 CG GLU A 36 -24.137 2.029 -4.076 1.00 0.00 C ATOM 564 CD GLU A 36 -24.148 1.320 -2.744 1.00 0.00 C ATOM 565 OE1 GLU A 36 -24.923 0.350 -2.583 1.00 0.00 O ATOM 566 OE2 GLU A 36 -23.381 1.736 -1.854 1.00 0.00 O ATOM 0 H GLU A 36 -27.118 4.442 -5.056 1.00 0.00 H new ATOM 0 HA GLU A 36 -24.265 4.662 -5.154 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -25.355 3.596 -3.284 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -26.209 2.484 -4.335 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -24.208 1.293 -4.877 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -23.186 2.546 -4.201 1.00 0.00 H new ATOM 573 N ARG A 37 -25.820 2.717 -7.297 1.00 0.00 N ATOM 574 CA ARG A 37 -25.655 1.857 -8.461 1.00 0.00 C ATOM 575 C ARG A 37 -24.915 2.558 -9.599 1.00 0.00 C ATOM 576 O ARG A 37 -24.076 1.948 -10.261 1.00 0.00 O ATOM 577 CB ARG A 37 -27.007 1.336 -8.956 1.00 0.00 C ATOM 578 CG ARG A 37 -27.716 0.457 -7.940 1.00 0.00 C ATOM 579 CD ARG A 37 -28.577 -0.605 -8.609 1.00 0.00 C ATOM 580 NE ARG A 37 -29.733 -0.053 -9.314 1.00 0.00 N ATOM 581 CZ ARG A 37 -30.509 -0.764 -10.136 1.00 0.00 C ATOM 582 NH1 ARG A 37 -30.227 -2.040 -10.385 1.00 0.00 N ATOM 583 NH2 ARG A 37 -31.568 -0.200 -10.703 1.00 0.00 N ATOM 0 H ARG A 37 -26.791 2.875 -7.027 1.00 0.00 H new ATOM 0 HA ARG A 37 -25.045 1.012 -8.140 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -27.647 2.183 -9.204 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -26.857 0.770 -9.875 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -26.978 -0.025 -7.300 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -28.340 1.077 -7.296 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -27.965 -1.168 -9.314 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -28.924 -1.310 -7.854 1.00 0.00 H new ATOM 0 HE ARG A 37 -29.960 0.931 -9.170 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -29.416 -2.478 -9.948 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -30.822 -2.580 -11.013 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -31.790 0.777 -10.511 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -32.160 -0.743 -11.331 1.00 0.00 H new ATOM 597 N ASN A 38 -25.213 3.831 -9.827 1.00 0.00 N ATOM 598 CA ASN A 38 -24.585 4.552 -10.931 1.00 0.00 C ATOM 599 C ASN A 38 -23.161 4.990 -10.585 1.00 0.00 C ATOM 600 O ASN A 38 -22.267 4.908 -11.423 1.00 0.00 O ATOM 601 CB ASN A 38 -25.429 5.762 -11.372 1.00 0.00 C ATOM 602 CG ASN A 38 -25.389 6.930 -10.401 1.00 0.00 C ATOM 603 OD1 ASN A 38 -24.451 7.844 -10.607 1.00 0.00 O flip ATOM 604 ND2 ASN A 38 -26.205 7.019 -9.485 1.00 0.00 N flip ATOM 0 H ASN A 38 -25.873 4.379 -9.275 1.00 0.00 H new ATOM 0 HA ASN A 38 -24.528 3.856 -11.768 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -25.078 6.101 -12.347 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -26.464 5.443 -11.499 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -26.912 6.294 -9.360 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -26.175 7.817 -8.851 1.00 0.00 H new ATOM 611 N ASP A 39 -22.947 5.452 -9.356 1.00 0.00 N ATOM 612 CA ASP A 39 -21.642 5.988 -8.964 1.00 0.00 C ATOM 613 C ASP A 39 -20.632 4.889 -8.638 1.00 0.00 C ATOM 614 O ASP A 39 -19.565 4.814 -9.251 1.00 0.00 O ATOM 615 CB ASP A 39 -21.772 6.934 -7.766 1.00 0.00 C ATOM 616 CG ASP A 39 -22.184 8.340 -8.153 1.00 0.00 C ATOM 617 OD1 ASP A 39 -21.391 9.038 -8.821 1.00 0.00 O ATOM 618 OD2 ASP A 39 -23.290 8.773 -7.766 1.00 0.00 O ATOM 0 H ASP A 39 -23.652 5.467 -8.619 1.00 0.00 H new ATOM 0 HA ASP A 39 -21.269 6.542 -9.825 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -22.505 6.527 -7.069 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -20.819 6.974 -7.239 1.00 0.00 H new ATOM 623 N MET A 40 -20.961 4.037 -7.675 1.00 0.00 N ATOM 624 CA MET A 40 -20.004 3.044 -7.192 1.00 0.00 C ATOM 625 C MET A 40 -20.411 1.627 -7.570 1.00 0.00 C ATOM 626 O MET A 40 -19.600 0.717 -7.460 1.00 0.00 O ATOM 627 CB MET A 40 -19.845 3.117 -5.667 1.00 0.00 C ATOM 628 CG MET A 40 -19.258 4.422 -5.146 1.00 0.00 C ATOM 629 SD MET A 40 -20.469 5.752 -5.018 1.00 0.00 S ATOM 630 CE MET A 40 -21.617 5.066 -3.826 1.00 0.00 C ATOM 0 H MET A 40 -21.872 4.011 -7.216 1.00 0.00 H new ATOM 0 HA MET A 40 -19.055 3.280 -7.673 1.00 0.00 H new ATOM 0 HB2 MET A 40 -20.821 2.965 -5.207 1.00 0.00 H new ATOM 0 HB3 MET A 40 -19.208 2.294 -5.343 1.00 0.00 H new ATOM 0 HG2 MET A 40 -18.817 4.247 -4.165 1.00 0.00 H new ATOM 0 HG3 MET A 40 -18.451 4.738 -5.807 1.00 0.00 H new ATOM 0 HE1 MET A 40 -22.140 5.876 -3.317 1.00 0.00 H new ATOM 0 HE2 MET A 40 -22.341 4.434 -4.340 1.00 0.00 H new ATOM 0 HE3 MET A 40 -21.070 4.471 -3.095 1.00 0.00 H new ATOM 761 N VAL A 49 -6.373 -1.435 -3.604 1.00 0.00 N ATOM 762 CA VAL A 49 -5.171 -1.505 -4.413 1.00 0.00 C ATOM 763 C VAL A 49 -3.932 -1.323 -3.557 1.00 0.00 C ATOM 764 O VAL A 49 -3.745 -0.280 -2.946 1.00 0.00 O ATOM 765 CB VAL A 49 -5.192 -0.435 -5.519 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.820 -0.992 -6.782 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.956 0.800 -5.061 1.00 0.00 C ATOM 0 HA VAL A 49 -5.142 -2.492 -4.874 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.162 -0.148 -5.732 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.827 -0.223 -7.554 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.242 -1.849 -7.128 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.843 -1.305 -6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.958 1.543 -5.858 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.982 0.524 -4.820 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.475 1.218 -4.177 1.00 0.00 H new ATOM 777 N HIS A 50 -3.096 -2.344 -3.508 1.00 0.00 N ATOM 778 CA HIS A 50 -1.860 -2.277 -2.745 1.00 0.00 C ATOM 779 C HIS A 50 -0.690 -2.660 -3.634 1.00 0.00 C ATOM 780 O HIS A 50 -0.783 -3.593 -4.427 1.00 0.00 O ATOM 781 CB HIS A 50 -1.916 -3.191 -1.511 1.00 0.00 C ATOM 782 CG HIS A 50 -1.945 -4.659 -1.821 1.00 0.00 C ATOM 783 ND1 HIS A 50 -3.111 -5.367 -1.984 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.940 -5.549 -1.996 1.00 0.00 C ATOM 785 CE1 HIS A 50 -2.825 -6.626 -2.247 1.00 0.00 C ATOM 786 NE2 HIS A 50 -1.515 -6.764 -2.259 1.00 0.00 N ATOM 0 H HIS A 50 -3.249 -3.231 -3.988 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.727 -1.254 -2.393 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.051 -2.983 -0.882 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.802 -2.939 -0.928 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.118 -5.340 -1.939 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -3.544 -7.413 -2.423 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -1.011 -7.633 -2.435 1.00 0.00 H new ATOM 795 N VAL A 51 0.399 -1.935 -3.504 1.00 0.00 N ATOM 796 CA VAL A 51 1.588 -2.190 -4.295 1.00 0.00 C ATOM 797 C VAL A 51 2.829 -2.191 -3.416 1.00 0.00 C ATOM 798 O VAL A 51 3.084 -1.236 -2.673 1.00 0.00 O ATOM 799 CB VAL A 51 1.745 -1.149 -5.422 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.903 -1.520 -6.629 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.349 0.216 -4.927 1.00 0.00 C ATOM 0 H VAL A 51 0.488 -1.156 -2.852 1.00 0.00 H new ATOM 0 HA VAL A 51 1.474 -3.174 -4.749 1.00 0.00 H new ATOM 0 HB VAL A 51 2.792 -1.135 -5.723 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.033 -0.769 -7.408 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.217 -2.493 -7.007 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.147 -1.565 -6.340 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.464 0.942 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.309 0.197 -4.601 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.987 0.498 -4.089 1.00 0.00 H new ATOM 811 N LEU A 52 3.576 -3.281 -3.479 1.00 0.00 N ATOM 812 CA LEU A 52 4.821 -3.402 -2.739 1.00 0.00 C ATOM 813 C LEU A 52 5.944 -2.777 -3.543 1.00 0.00 C ATOM 814 O LEU A 52 6.337 -3.300 -4.587 1.00 0.00 O ATOM 815 CB LEU A 52 5.158 -4.871 -2.432 1.00 0.00 C ATOM 816 CG LEU A 52 4.227 -5.593 -1.444 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.037 -4.772 -0.179 1.00 0.00 C ATOM 818 CD2 LEU A 52 2.887 -5.915 -2.088 1.00 0.00 C ATOM 0 H LEU A 52 3.339 -4.100 -4.039 1.00 0.00 H new ATOM 0 HA LEU A 52 4.704 -2.882 -1.788 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.156 -5.425 -3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.173 -4.914 -2.038 1.00 0.00 H new ATOM 0 HG LEU A 52 4.700 -6.536 -1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.375 -5.304 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.003 -4.615 0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.597 -3.808 -0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.250 -6.425 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.406 -4.991 -2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.044 -6.560 -2.952 1.00 0.00 H new ATOM 830 N THR A 53 6.437 -1.652 -3.075 1.00 0.00 N ATOM 831 CA THR A 53 7.477 -0.937 -3.781 1.00 0.00 C ATOM 832 C THR A 53 8.587 -0.525 -2.817 1.00 0.00 C ATOM 833 O THR A 53 8.574 -0.898 -1.642 1.00 0.00 O ATOM 834 CB THR A 53 6.896 0.299 -4.504 1.00 0.00 C ATOM 835 OG1 THR A 53 7.874 0.878 -5.375 1.00 0.00 O ATOM 836 CG2 THR A 53 6.420 1.342 -3.506 1.00 0.00 C ATOM 0 H THR A 53 6.134 -1.212 -2.206 1.00 0.00 H new ATOM 0 HA THR A 53 7.902 -1.601 -4.533 1.00 0.00 H new ATOM 0 HB THR A 53 6.042 -0.034 -5.095 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.489 1.658 -5.826 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.016 2.201 -4.042 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.644 0.912 -2.872 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.258 1.662 -2.887 1.00 0.00 H new ATOM 844 N ILE A 54 9.538 0.236 -3.324 1.00 0.00 N ATOM 845 CA ILE A 54 10.705 0.636 -2.561 1.00 0.00 C ATOM 846 C ILE A 54 10.559 2.062 -2.029 1.00 0.00 C ATOM 847 O ILE A 54 10.376 3.014 -2.793 1.00 0.00 O ATOM 848 CB ILE A 54 11.977 0.471 -3.435 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.590 -0.905 -3.181 1.00 0.00 C ATOM 850 CG2 ILE A 54 13.002 1.567 -3.192 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.395 -1.439 -4.340 1.00 0.00 C ATOM 0 H ILE A 54 9.523 0.595 -4.279 1.00 0.00 H new ATOM 0 HA ILE A 54 10.800 -0.012 -1.689 1.00 0.00 H new ATOM 0 HB ILE A 54 11.676 0.557 -4.479 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.231 -0.850 -2.301 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.792 -1.610 -2.950 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.870 1.401 -3.830 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.561 2.536 -3.425 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.311 1.551 -2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.797 -2.419 -4.083 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.754 -1.529 -5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.216 -0.756 -4.558 1.00 0.00 H new ATOM 863 N CYS A 55 10.597 2.189 -0.702 1.00 0.00 N ATOM 864 CA CYS A 55 10.537 3.495 -0.057 1.00 0.00 C ATOM 865 C CYS A 55 11.811 4.275 -0.350 1.00 0.00 C ATOM 866 O CYS A 55 12.789 3.690 -0.806 1.00 0.00 O ATOM 867 CB CYS A 55 10.326 3.356 1.462 1.00 0.00 C ATOM 868 SG CYS A 55 11.749 2.703 2.388 1.00 0.00 S ATOM 0 H CYS A 55 10.669 1.403 -0.056 1.00 0.00 H new ATOM 0 HA CYS A 55 9.684 4.040 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 55 10.068 4.334 1.867 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.470 2.703 1.635 1.00 0.00 H new ATOM 0 HG CYS A 55 12.158 1.600 1.834 1.00 0.00 H new ATOM 873 N GLU A 56 11.816 5.573 -0.085 1.00 0.00 N ATOM 874 CA GLU A 56 12.981 6.400 -0.370 1.00 0.00 C ATOM 875 C GLU A 56 14.207 5.876 0.377 1.00 0.00 C ATOM 876 O GLU A 56 15.329 5.963 -0.119 1.00 0.00 O ATOM 877 CB GLU A 56 12.702 7.848 0.029 1.00 0.00 C ATOM 878 CG GLU A 56 11.464 8.436 -0.628 1.00 0.00 C ATOM 879 CD GLU A 56 11.180 9.852 -0.172 1.00 0.00 C ATOM 880 OE1 GLU A 56 11.370 10.790 -0.969 1.00 0.00 O ATOM 881 OE2 GLU A 56 10.768 10.035 0.993 1.00 0.00 O ATOM 0 H GLU A 56 11.029 6.076 0.326 1.00 0.00 H new ATOM 0 HA GLU A 56 13.185 6.358 -1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.588 7.901 1.112 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.566 8.460 -0.231 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.592 8.425 -1.710 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.604 7.806 -0.403 1.00 0.00 H new ATOM 888 N ASP A 57 13.980 5.313 1.560 1.00 0.00 N ATOM 889 CA ASP A 57 15.058 4.735 2.359 1.00 0.00 C ATOM 890 C ASP A 57 15.646 3.507 1.666 1.00 0.00 C ATOM 891 O ASP A 57 16.865 3.350 1.590 1.00 0.00 O ATOM 892 CB ASP A 57 14.552 4.357 3.751 1.00 0.00 C ATOM 893 CG ASP A 57 15.653 3.820 4.641 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.816 2.585 4.717 1.00 0.00 O ATOM 895 OD2 ASP A 57 16.357 4.634 5.274 1.00 0.00 O ATOM 0 H ASP A 57 13.057 5.244 1.988 1.00 0.00 H new ATOM 0 HA ASP A 57 15.841 5.486 2.462 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.103 5.232 4.221 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.766 3.607 3.658 1.00 0.00 H new ATOM 900 N CYS A 58 14.772 2.646 1.154 1.00 0.00 N ATOM 901 CA CYS A 58 15.204 1.494 0.368 1.00 0.00 C ATOM 902 C CYS A 58 15.865 1.960 -0.922 1.00 0.00 C ATOM 903 O CYS A 58 16.879 1.417 -1.344 1.00 0.00 O ATOM 904 CB CYS A 58 14.024 0.582 0.038 1.00 0.00 C ATOM 905 SG CYS A 58 13.508 -0.483 1.395 1.00 0.00 S ATOM 0 H CYS A 58 13.761 2.723 1.269 1.00 0.00 H new ATOM 0 HA CYS A 58 15.923 0.930 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.178 1.198 -0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.289 -0.041 -0.816 1.00 0.00 H new ATOM 0 HG CYS A 58 12.210 -0.502 1.463 1.00 0.00 H new ATOM 910 N GLN A 59 15.260 2.967 -1.537 1.00 0.00 N ATOM 911 CA GLN A 59 15.811 3.640 -2.704 1.00 0.00 C ATOM 912 C GLN A 59 17.248 4.079 -2.447 1.00 0.00 C ATOM 913 O GLN A 59 18.089 4.034 -3.344 1.00 0.00 O ATOM 914 CB GLN A 59 14.942 4.860 -3.037 1.00 0.00 C ATOM 915 CG GLN A 59 15.473 5.724 -4.164 1.00 0.00 C ATOM 916 CD GLN A 59 15.479 5.008 -5.491 1.00 0.00 C ATOM 917 OE1 GLN A 59 14.510 5.059 -6.247 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.566 4.325 -5.780 1.00 0.00 N ATOM 0 H GLN A 59 14.361 3.344 -1.235 1.00 0.00 H new ATOM 0 HA GLN A 59 15.813 2.947 -3.545 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.942 4.516 -3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.842 5.474 -2.142 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.864 6.625 -4.244 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.487 6.045 -3.924 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.348 4.309 -5.125 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.627 3.812 -6.659 1.00 0.00 H new ATOM 927 N GLU A 60 17.528 4.493 -1.224 1.00 0.00 N ATOM 928 CA GLU A 60 18.847 4.913 -0.849 1.00 0.00 C ATOM 929 C GLU A 60 19.787 3.727 -0.704 1.00 0.00 C ATOM 930 O GLU A 60 20.924 3.759 -1.178 1.00 0.00 O ATOM 931 CB GLU A 60 18.772 5.658 0.464 1.00 0.00 C ATOM 932 CG GLU A 60 18.256 7.071 0.360 1.00 0.00 C ATOM 933 CD GLU A 60 19.044 7.914 -0.614 1.00 0.00 C ATOM 934 OE1 GLU A 60 18.481 8.294 -1.665 1.00 0.00 O ATOM 935 OE2 GLU A 60 20.226 8.204 -0.335 1.00 0.00 O ATOM 0 H GLU A 60 16.842 4.544 -0.471 1.00 0.00 H new ATOM 0 HA GLU A 60 19.239 5.561 -1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 60 18.130 5.101 1.146 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.766 5.681 0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.211 7.049 0.051 1.00 0.00 H new ATOM 0 HG3 GLU A 60 18.287 7.537 1.345 1.00 0.00 H new ATOM 942 N ALA A 61 19.293 2.678 -0.057 1.00 0.00 N ATOM 943 CA ALA A 61 20.046 1.445 0.119 1.00 0.00 C ATOM 944 C ALA A 61 20.357 0.876 -1.241 1.00 0.00 C ATOM 945 O ALA A 61 21.322 0.157 -1.449 1.00 0.00 O ATOM 946 CB ALA A 61 19.254 0.448 0.950 1.00 0.00 C ATOM 0 H ALA A 61 18.362 2.659 0.359 1.00 0.00 H new ATOM 0 HA ALA A 61 20.974 1.653 0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 61 19.834 -0.467 1.070 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.045 0.876 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.315 0.219 0.446 1.00 0.00 H new ATOM 952 N LEU A 62 19.469 1.181 -2.149 1.00 0.00 N ATOM 953 CA LEU A 62 19.551 0.741 -3.504 1.00 0.00 C ATOM 954 C LEU A 62 20.603 1.509 -4.292 1.00 0.00 C ATOM 955 O LEU A 62 21.564 0.937 -4.805 1.00 0.00 O ATOM 956 CB LEU A 62 18.191 0.967 -4.133 1.00 0.00 C ATOM 957 CG LEU A 62 17.544 -0.287 -4.643 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.959 -1.104 -3.498 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.494 0.028 -5.694 1.00 0.00 C ATOM 0 H LEU A 62 18.650 1.757 -1.955 1.00 0.00 H new ATOM 0 HA LEU A 62 19.839 -0.310 -3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.533 1.431 -3.398 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.295 1.672 -4.957 1.00 0.00 H new ATOM 0 HG LEU A 62 18.314 -0.893 -5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.496 -2.007 -3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.753 -1.378 -2.804 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.208 -0.512 -2.975 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.042 -0.899 -6.046 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.724 0.665 -5.259 1.00 0.00 H new ATOM 0 HD23 LEU A 62 16.962 0.544 -6.532 1.00 0.00 H new ATOM 971 N ASP A 63 20.398 2.809 -4.364 1.00 0.00 N ATOM 972 CA ASP A 63 21.212 3.696 -5.192 1.00 0.00 C ATOM 973 C ASP A 63 22.655 3.788 -4.707 1.00 0.00 C ATOM 974 O ASP A 63 23.586 3.769 -5.512 1.00 0.00 O ATOM 975 CB ASP A 63 20.587 5.091 -5.218 1.00 0.00 C ATOM 976 CG ASP A 63 21.193 5.978 -6.280 1.00 0.00 C ATOM 977 OD1 ASP A 63 20.712 5.938 -7.433 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.146 6.726 -5.973 1.00 0.00 O ATOM 0 H ASP A 63 19.660 3.289 -3.849 1.00 0.00 H new ATOM 0 HA ASP A 63 21.235 3.273 -6.196 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.515 5.002 -5.393 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.713 5.560 -4.242 1.00 0.00 H new