USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 359 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= 1.12 (180deg=0.916) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ -165:sc= 1.04 (180deg=0.811) USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 9 -0.513 10.504 5.538 1.00 0.00 N ATOM 108 CA LEU A 9 -0.009 9.915 4.304 1.00 0.00 C ATOM 109 C LEU A 9 1.082 8.891 4.587 1.00 0.00 C ATOM 110 O LEU A 9 1.004 7.747 4.139 1.00 0.00 O ATOM 111 CB LEU A 9 0.518 11.013 3.370 1.00 0.00 C ATOM 112 CG LEU A 9 1.135 10.513 2.058 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.108 9.710 1.271 1.00 0.00 C ATOM 114 CD2 LEU A 9 1.631 11.699 1.245 1.00 0.00 C ATOM 0 HA LEU A 9 -0.834 9.398 3.814 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.302 11.690 3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.267 11.596 3.906 1.00 0.00 H new ATOM 0 HG LEU A 9 1.981 9.861 2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.555 9.359 0.341 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.216 8.854 1.863 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.751 10.341 1.045 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.069 11.343 0.313 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.795 12.363 1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.384 12.242 1.816 1.00 0.00 H new ATOM 126 N ALA A 10 2.100 9.308 5.332 1.00 0.00 N ATOM 127 CA ALA A 10 3.198 8.422 5.696 1.00 0.00 C ATOM 128 C ALA A 10 2.712 7.275 6.573 1.00 0.00 C ATOM 129 O ALA A 10 3.186 6.145 6.453 1.00 0.00 O ATOM 130 CB ALA A 10 4.299 9.203 6.399 1.00 0.00 C ATOM 0 H ALA A 10 2.187 10.257 5.696 1.00 0.00 H new ATOM 0 HA ALA A 10 3.604 7.994 4.780 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.112 8.527 6.664 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.676 9.980 5.734 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.899 9.662 7.303 1.00 0.00 H new ATOM 136 N GLU A 11 1.764 7.572 7.455 1.00 0.00 N ATOM 137 CA GLU A 11 1.129 6.545 8.271 1.00 0.00 C ATOM 138 C GLU A 11 0.461 5.485 7.404 1.00 0.00 C ATOM 139 O GLU A 11 0.640 4.287 7.623 1.00 0.00 O ATOM 140 CB GLU A 11 0.102 7.172 9.218 1.00 0.00 C ATOM 141 CG GLU A 11 -0.629 6.173 10.104 1.00 0.00 C ATOM 142 CD GLU A 11 -1.621 6.861 10.999 1.00 0.00 C ATOM 143 OE1 GLU A 11 -1.681 8.066 10.973 1.00 0.00 O ATOM 144 OE2 GLU A 11 -2.399 6.179 11.625 1.00 0.00 O ATOM 0 H GLU A 11 1.418 8.517 7.623 1.00 0.00 H new ATOM 0 HA GLU A 11 1.907 6.061 8.861 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.608 7.900 9.853 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.632 7.720 8.627 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.144 5.441 9.482 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.092 5.625 10.710 1.00 0.00 H new ATOM 151 N ALA A 12 -0.308 5.935 6.418 1.00 0.00 N ATOM 152 CA ALA A 12 -0.996 5.026 5.509 1.00 0.00 C ATOM 153 C ALA A 12 -0.003 4.227 4.673 1.00 0.00 C ATOM 154 O ALA A 12 -0.186 3.031 4.450 1.00 0.00 O ATOM 155 CB ALA A 12 -1.949 5.798 4.609 1.00 0.00 C ATOM 0 H ALA A 12 -0.470 6.924 6.228 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.573 4.322 6.109 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.455 5.106 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.688 6.315 5.221 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.387 6.527 4.025 1.00 0.00 H new ATOM 161 N LYS A 13 1.049 4.896 4.214 1.00 0.00 N ATOM 162 CA LYS A 13 2.059 4.256 3.379 1.00 0.00 C ATOM 163 C LYS A 13 2.720 3.093 4.109 1.00 0.00 C ATOM 164 O LYS A 13 2.897 2.014 3.544 1.00 0.00 O ATOM 165 CB LYS A 13 3.116 5.273 2.944 1.00 0.00 C ATOM 166 CG LYS A 13 2.649 6.241 1.864 1.00 0.00 C ATOM 167 CD LYS A 13 3.643 7.377 1.674 1.00 0.00 C ATOM 168 CE LYS A 13 4.912 6.896 0.987 1.00 0.00 C ATOM 169 NZ LYS A 13 5.937 7.971 0.897 1.00 0.00 N ATOM 0 H LYS A 13 1.225 5.882 4.406 1.00 0.00 H new ATOM 0 HA LYS A 13 1.560 3.863 2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.433 5.845 3.816 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.992 4.736 2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.521 5.706 0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.675 6.648 2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.184 8.168 1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.893 7.809 2.643 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.323 6.048 1.536 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.670 6.541 -0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.786 7.602 0.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.555 8.770 0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.187 8.293 1.854 1.00 0.00 H new ATOM 183 N GLU A 14 3.084 3.321 5.366 1.00 0.00 N ATOM 184 CA GLU A 14 3.768 2.307 6.161 1.00 0.00 C ATOM 185 C GLU A 14 2.826 1.165 6.522 1.00 0.00 C ATOM 186 O GLU A 14 3.173 -0.008 6.378 1.00 0.00 O ATOM 187 CB GLU A 14 4.354 2.927 7.430 1.00 0.00 C ATOM 188 CG GLU A 14 5.128 1.952 8.307 1.00 0.00 C ATOM 189 CD GLU A 14 5.705 2.640 9.512 1.00 0.00 C ATOM 190 OE1 GLU A 14 5.511 3.825 9.646 1.00 0.00 O ATOM 191 OE2 GLU A 14 6.244 1.963 10.356 1.00 0.00 O ATOM 0 H GLU A 14 2.917 4.199 5.857 1.00 0.00 H new ATOM 0 HA GLU A 14 4.581 1.902 5.558 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.015 3.746 7.148 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.543 3.359 8.016 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.468 1.145 8.627 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.930 1.496 7.727 1.00 0.00 H new ATOM 198 N LYS A 15 1.634 1.514 6.994 1.00 0.00 N ATOM 199 CA LYS A 15 0.677 0.522 7.469 1.00 0.00 C ATOM 200 C LYS A 15 0.121 -0.303 6.316 1.00 0.00 C ATOM 201 O LYS A 15 -0.232 -1.470 6.490 1.00 0.00 O ATOM 202 CB LYS A 15 -0.463 1.200 8.231 1.00 0.00 C ATOM 203 CG LYS A 15 -0.074 1.734 9.603 1.00 0.00 C ATOM 204 CD LYS A 15 -1.260 2.381 10.301 1.00 0.00 C ATOM 205 CE LYS A 15 -0.914 2.776 11.730 1.00 0.00 C ATOM 206 NZ LYS A 15 -2.047 3.463 12.407 1.00 0.00 N ATOM 0 H LYS A 15 1.307 2.478 7.058 1.00 0.00 H new ATOM 0 HA LYS A 15 1.202 -0.152 8.146 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.846 2.024 7.629 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.278 0.487 8.350 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.312 0.920 10.216 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.730 2.462 9.498 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.575 3.263 9.744 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.103 1.690 10.307 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.639 1.886 12.296 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.043 3.432 11.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.891 3.458 13.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.108 4.445 12.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.934 2.966 12.189 1.00 0.00 H new ATOM 220 N ALA A 16 0.043 0.310 5.140 1.00 0.00 N ATOM 221 CA ALA A 16 -0.425 -0.383 3.946 1.00 0.00 C ATOM 222 C ALA A 16 0.529 -1.502 3.547 1.00 0.00 C ATOM 223 O ALA A 16 0.103 -2.621 3.261 1.00 0.00 O ATOM 224 CB ALA A 16 -0.600 0.601 2.798 1.00 0.00 C ATOM 0 H ALA A 16 0.298 1.286 4.988 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.391 -0.833 4.175 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.950 0.069 1.913 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.331 1.360 3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.355 1.079 2.580 1.00 0.00 H new ATOM 230 N ILE A 17 1.822 -1.193 3.532 1.00 0.00 N ATOM 231 CA ILE A 17 2.838 -2.170 3.161 1.00 0.00 C ATOM 232 C ILE A 17 3.162 -3.098 4.326 1.00 0.00 C ATOM 233 O ILE A 17 3.723 -4.177 4.135 1.00 0.00 O ATOM 234 CB ILE A 17 4.133 -1.487 2.687 1.00 0.00 C ATOM 235 CG1 ILE A 17 4.761 -0.682 3.828 1.00 0.00 C ATOM 236 CG2 ILE A 17 3.853 -0.590 1.491 1.00 0.00 C ATOM 237 CD1 ILE A 17 6.101 -0.074 3.481 1.00 0.00 C ATOM 0 H ILE A 17 2.190 -0.273 3.773 1.00 0.00 H new ATOM 0 HA ILE A 17 2.425 -2.754 2.339 1.00 0.00 H new ATOM 0 HB ILE A 17 4.840 -2.258 2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.076 0.114 4.118 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.881 -1.331 4.695 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.779 -0.114 1.168 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.448 -1.188 0.674 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.131 0.176 1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.482 0.480 4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.803 -0.866 3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.985 0.602 2.634 1.00 0.00 H new ATOM 249 N LYS A 18 2.806 -2.670 5.533 1.00 0.00 N ATOM 250 CA LYS A 18 2.930 -3.518 6.713 1.00 0.00 C ATOM 251 C LYS A 18 2.048 -4.754 6.599 1.00 0.00 C ATOM 252 O LYS A 18 2.483 -5.867 6.895 1.00 0.00 O ATOM 253 CB LYS A 18 2.574 -2.731 7.976 1.00 0.00 C ATOM 254 CG LYS A 18 2.703 -3.527 9.268 1.00 0.00 C ATOM 255 CD LYS A 18 2.398 -2.663 10.483 1.00 0.00 C ATOM 256 CE LYS A 18 2.486 -3.466 11.771 1.00 0.00 C ATOM 257 NZ LYS A 18 2.161 -2.640 12.966 1.00 0.00 N ATOM 0 H LYS A 18 2.429 -1.741 5.720 1.00 0.00 H new ATOM 0 HA LYS A 18 3.967 -3.846 6.781 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.219 -1.854 8.037 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.550 -2.368 7.887 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.021 -4.377 9.243 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.712 -3.930 9.350 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.099 -1.829 10.524 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.400 -2.236 10.386 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.801 -4.312 11.718 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.491 -3.875 11.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.233 -3.225 13.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.830 -1.846 13.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.193 -2.270 12.880 1.00 0.00 H new ATOM 271 N ASP A 19 0.808 -4.552 6.168 1.00 0.00 N ATOM 272 CA ASP A 19 -0.111 -5.659 5.932 1.00 0.00 C ATOM 273 C ASP A 19 0.347 -6.514 4.758 1.00 0.00 C ATOM 274 O ASP A 19 0.245 -7.741 4.794 1.00 0.00 O ATOM 275 CB ASP A 19 -1.527 -5.136 5.680 1.00 0.00 C ATOM 276 CG ASP A 19 -2.242 -4.631 6.927 1.00 0.00 C ATOM 277 OD1 ASP A 19 -1.743 -4.852 8.005 1.00 0.00 O ATOM 278 OD2 ASP A 19 -3.191 -3.897 6.786 1.00 0.00 O ATOM 0 H ASP A 19 0.416 -3.631 5.975 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.118 -6.282 6.826 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.478 -4.327 4.951 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.121 -5.933 5.233 1.00 0.00 H new ATOM 283 N LEU A 20 0.854 -5.861 3.718 1.00 0.00 N ATOM 284 CA LEU A 20 1.350 -6.561 2.540 1.00 0.00 C ATOM 285 C LEU A 20 2.465 -7.532 2.905 1.00 0.00 C ATOM 286 O LEU A 20 2.510 -8.657 2.407 1.00 0.00 O ATOM 287 CB LEU A 20 1.841 -5.554 1.492 1.00 0.00 C ATOM 288 CG LEU A 20 0.741 -4.725 0.818 1.00 0.00 C ATOM 289 CD1 LEU A 20 1.360 -3.707 -0.130 1.00 0.00 C ATOM 290 CD2 LEU A 20 -0.207 -5.650 0.069 1.00 0.00 C ATOM 0 H LEU A 20 0.932 -4.845 3.668 1.00 0.00 H new ATOM 0 HA LEU A 20 0.527 -7.138 2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.547 -4.873 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.390 -6.095 0.721 1.00 0.00 H new ATOM 0 HG LEU A 20 0.177 -4.185 1.578 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.570 -3.124 -0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.017 -3.041 0.430 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.936 -4.226 -0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.989 -5.060 -0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.347 -6.202 -0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.660 -6.352 0.770 1.00 0.00 H new ATOM 302 N LYS A 21 3.365 -7.090 3.778 1.00 0.00 N ATOM 303 CA LYS A 21 4.437 -7.946 4.272 1.00 0.00 C ATOM 304 C LYS A 21 3.880 -9.173 4.982 1.00 0.00 C ATOM 305 O LYS A 21 4.454 -10.260 4.908 1.00 0.00 O ATOM 306 CB LYS A 21 5.355 -7.165 5.214 1.00 0.00 C ATOM 307 CG LYS A 21 6.247 -6.144 4.519 1.00 0.00 C ATOM 308 CD LYS A 21 7.079 -5.362 5.525 1.00 0.00 C ATOM 309 CE LYS A 21 7.920 -4.296 4.838 1.00 0.00 C ATOM 310 NZ LYS A 21 8.728 -3.513 5.812 1.00 0.00 N ATOM 0 H LYS A 21 3.373 -6.143 4.158 1.00 0.00 H new ATOM 0 HA LYS A 21 5.016 -8.284 3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.743 -6.650 5.954 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.985 -7.871 5.756 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.906 -6.653 3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.632 -5.456 3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.422 -4.893 6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.729 -6.045 6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.583 -4.768 4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.268 -3.622 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.286 -2.798 5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.095 -3.041 6.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.369 -4.152 6.325 1.00 0.00 H new ATOM 324 N ILE A 22 2.757 -8.994 5.670 1.00 0.00 N ATOM 325 CA ILE A 22 2.086 -10.100 6.342 1.00 0.00 C ATOM 326 C ILE A 22 1.494 -11.078 5.336 1.00 0.00 C ATOM 327 O ILE A 22 1.419 -12.279 5.594 1.00 0.00 O ATOM 328 CB ILE A 22 0.968 -9.599 7.275 1.00 0.00 C ATOM 329 CG1 ILE A 22 1.565 -8.836 8.461 1.00 0.00 C ATOM 330 CG2 ILE A 22 0.118 -10.763 7.760 1.00 0.00 C ATOM 331 CD1 ILE A 22 0.543 -8.072 9.272 1.00 0.00 C ATOM 0 H ILE A 22 2.292 -8.092 5.777 1.00 0.00 H new ATOM 0 HA ILE A 22 2.842 -10.611 6.938 1.00 0.00 H new ATOM 0 HB ILE A 22 0.328 -8.918 6.715 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.079 -9.542 9.114 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.317 -8.139 8.091 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.667 -10.391 8.418 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.334 -11.265 6.904 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.745 -11.469 8.306 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.041 -7.558 10.094 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.046 -7.341 8.635 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.196 -8.766 9.673 1.00 0.00 H new ATOM 343 N TYR A 23 1.074 -10.557 4.188 1.00 0.00 N ATOM 344 CA TYR A 23 0.467 -11.381 3.149 1.00 0.00 C ATOM 345 C TYR A 23 1.525 -11.958 2.216 1.00 0.00 C ATOM 346 O TYR A 23 1.201 -12.611 1.224 1.00 0.00 O ATOM 347 CB TYR A 23 -0.552 -10.567 2.347 1.00 0.00 C ATOM 348 CG TYR A 23 -1.816 -10.245 3.113 1.00 0.00 C ATOM 349 CD1 TYR A 23 -2.702 -11.248 3.477 1.00 0.00 C ATOM 350 CD2 TYR A 23 -2.122 -8.939 3.467 1.00 0.00 C ATOM 351 CE1 TYR A 23 -3.858 -10.959 4.176 1.00 0.00 C ATOM 352 CE2 TYR A 23 -3.274 -8.639 4.166 1.00 0.00 C ATOM 353 CZ TYR A 23 -4.141 -9.653 4.519 1.00 0.00 C ATOM 354 OH TYR A 23 -5.293 -9.360 5.214 1.00 0.00 O ATOM 0 H TYR A 23 1.143 -9.567 3.953 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.046 -12.209 3.638 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.086 -9.636 2.025 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.816 -11.120 1.445 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.485 -12.272 3.210 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.447 -8.143 3.191 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.537 -11.752 4.453 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.495 -7.617 4.435 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.340 -8.395 5.377 1.00 0.00 H new ATOM 364 N GLY A 24 2.790 -11.712 2.540 1.00 0.00 N ATOM 365 CA GLY A 24 3.897 -12.352 1.842 1.00 0.00 C ATOM 366 C GLY A 24 4.259 -11.596 0.570 1.00 0.00 C ATOM 367 O GLY A 24 4.846 -12.159 -0.353 1.00 0.00 O ATOM 0 H GLY A 24 3.073 -11.073 3.283 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.765 -12.400 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.628 -13.379 1.594 1.00 0.00 H new ATOM 371 N ILE A 25 3.902 -10.316 0.527 1.00 0.00 N ATOM 372 CA ILE A 25 4.234 -9.466 -0.610 1.00 0.00 C ATOM 373 C ILE A 25 5.675 -8.979 -0.533 1.00 0.00 C ATOM 374 O ILE A 25 6.137 -8.544 0.522 1.00 0.00 O ATOM 375 CB ILE A 25 3.294 -8.250 -0.698 1.00 0.00 C ATOM 376 CG1 ILE A 25 2.003 -8.623 -1.432 1.00 0.00 C ATOM 377 CG2 ILE A 25 3.990 -7.090 -1.394 1.00 0.00 C ATOM 378 CD1 ILE A 25 1.175 -9.665 -0.717 1.00 0.00 C ATOM 0 H ILE A 25 3.382 -9.845 1.267 1.00 0.00 H new ATOM 0 HA ILE A 25 4.109 -10.076 -1.505 1.00 0.00 H new ATOM 0 HB ILE A 25 3.035 -7.938 0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.401 -7.725 -1.568 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.255 -8.992 -2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.312 -6.238 -1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.881 -6.810 -0.831 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.277 -7.390 -2.402 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.277 -9.877 -1.297 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.758 -10.579 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.891 -9.292 0.267 1.00 0.00 H new ATOM 390 N GLY A 26 6.380 -9.056 -1.656 1.00 0.00 N ATOM 391 CA GLY A 26 7.796 -8.710 -1.696 1.00 0.00 C ATOM 392 C GLY A 26 7.993 -7.227 -1.984 1.00 0.00 C ATOM 393 O GLY A 26 7.029 -6.464 -2.046 1.00 0.00 O ATOM 0 H GLY A 26 5.994 -9.355 -2.551 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.262 -8.963 -0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.296 -9.302 -2.463 1.00 0.00 H new ATOM 397 N GLU A 27 9.247 -6.825 -2.160 1.00 0.00 N ATOM 398 CA GLU A 27 9.584 -5.415 -2.323 1.00 0.00 C ATOM 399 C GLU A 27 9.031 -4.865 -3.631 1.00 0.00 C ATOM 400 O GLU A 27 8.729 -3.676 -3.737 1.00 0.00 O ATOM 401 CB GLU A 27 11.101 -5.218 -2.269 1.00 0.00 C ATOM 402 CG GLU A 27 11.712 -5.423 -0.890 1.00 0.00 C ATOM 403 CD GLU A 27 13.209 -5.289 -0.931 1.00 0.00 C ATOM 404 OE1 GLU A 27 13.742 -5.114 -2.000 1.00 0.00 O ATOM 405 OE2 GLU A 27 13.811 -5.248 0.116 1.00 0.00 O ATOM 0 H GLU A 27 10.048 -7.456 -2.193 1.00 0.00 H new ATOM 0 HA GLU A 27 9.126 -4.865 -1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 27 11.570 -5.910 -2.968 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.337 -4.211 -2.612 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.298 -4.693 -0.194 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.443 -6.410 -0.514 1.00 0.00 H new ATOM 412 N HIS A 28 8.899 -5.737 -4.626 1.00 0.00 N ATOM 413 CA HIS A 28 8.433 -5.328 -5.945 1.00 0.00 C ATOM 414 C HIS A 28 7.145 -4.521 -5.849 1.00 0.00 C ATOM 415 O HIS A 28 6.962 -3.538 -6.567 1.00 0.00 O ATOM 416 CB HIS A 28 8.219 -6.550 -6.845 1.00 0.00 C ATOM 417 CG HIS A 28 7.786 -6.202 -8.236 1.00 0.00 C ATOM 418 ND1 HIS A 28 8.663 -5.743 -9.195 1.00 0.00 N ATOM 419 CD2 HIS A 28 6.570 -6.249 -8.829 1.00 0.00 C ATOM 420 CE1 HIS A 28 8.003 -5.521 -10.319 1.00 0.00 C ATOM 421 NE2 HIS A 28 6.732 -5.819 -10.123 1.00 0.00 N ATOM 0 H HIS A 28 9.109 -6.732 -4.543 1.00 0.00 H new ATOM 0 HA HIS A 28 9.203 -4.694 -6.385 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.146 -7.121 -6.894 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.469 -7.198 -6.391 1.00 0.00 H new ATOM 0 HD2 HIS A 28 5.645 -6.566 -8.370 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.431 -5.157 -11.241 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.991 -5.742 -10.820 1.00 0.00 H new ATOM 428 N TYR A 29 6.254 -4.942 -4.957 1.00 0.00 N ATOM 429 CA TYR A 29 4.948 -4.308 -4.822 1.00 0.00 C ATOM 430 C TYR A 29 4.946 -3.285 -3.693 1.00 0.00 C ATOM 431 O TYR A 29 4.220 -2.292 -3.744 1.00 0.00 O ATOM 432 CB TYR A 29 3.866 -5.362 -4.578 1.00 0.00 C ATOM 433 CG TYR A 29 3.739 -6.380 -5.688 1.00 0.00 C ATOM 434 CD1 TYR A 29 2.945 -6.129 -6.797 1.00 0.00 C ATOM 435 CD2 TYR A 29 4.414 -7.591 -5.625 1.00 0.00 C ATOM 436 CE1 TYR A 29 2.826 -7.056 -7.814 1.00 0.00 C ATOM 437 CE2 TYR A 29 4.303 -8.525 -6.636 1.00 0.00 C ATOM 438 CZ TYR A 29 3.507 -8.254 -7.731 1.00 0.00 C ATOM 439 OH TYR A 29 3.392 -9.180 -8.741 1.00 0.00 O ATOM 0 H TYR A 29 6.413 -5.720 -4.317 1.00 0.00 H new ATOM 0 HA TYR A 29 4.732 -3.786 -5.754 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.083 -5.882 -3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.907 -4.860 -4.447 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.411 -5.193 -6.867 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.037 -7.807 -4.770 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.203 -6.845 -8.670 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.836 -9.462 -6.571 1.00 0.00 H new ATOM 0 HH TYR A 29 3.936 -9.967 -8.527 1.00 0.00 H new ATOM 449 N ILE A 30 5.763 -3.534 -2.675 1.00 0.00 N ATOM 450 CA ILE A 30 5.914 -2.597 -1.568 1.00 0.00 C ATOM 451 C ILE A 30 6.433 -1.249 -2.054 1.00 0.00 C ATOM 452 O ILE A 30 6.035 -0.201 -1.547 1.00 0.00 O ATOM 453 CB ILE A 30 6.866 -3.145 -0.490 1.00 0.00 C ATOM 454 CG1 ILE A 30 6.217 -4.319 0.249 1.00 0.00 C ATOM 455 CG2 ILE A 30 7.254 -2.045 0.487 1.00 0.00 C ATOM 456 CD1 ILE A 30 7.174 -5.091 1.128 1.00 0.00 C ATOM 0 H ILE A 30 6.331 -4.377 -2.594 1.00 0.00 H new ATOM 0 HA ILE A 30 4.924 -2.465 -1.131 1.00 0.00 H new ATOM 0 HB ILE A 30 7.772 -3.505 -0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.399 -3.942 0.862 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.780 -5.000 -0.482 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.927 -2.450 1.242 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.755 -1.240 -0.051 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.358 -1.656 0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.641 -5.906 1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.980 -5.499 0.518 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.592 -4.425 1.883 1.00 0.00 H new ATOM 468 N LYS A 31 7.325 -1.285 -3.038 1.00 0.00 N ATOM 469 CA LYS A 31 7.919 -0.068 -3.576 1.00 0.00 C ATOM 470 C LYS A 31 6.865 0.820 -4.225 1.00 0.00 C ATOM 471 O LYS A 31 7.004 2.044 -4.257 1.00 0.00 O ATOM 472 CB LYS A 31 9.013 -0.408 -4.589 1.00 0.00 C ATOM 473 CG LYS A 31 10.300 -0.940 -3.970 1.00 0.00 C ATOM 474 CD LYS A 31 11.311 -1.324 -5.039 1.00 0.00 C ATOM 475 CE LYS A 31 12.595 -1.860 -4.421 1.00 0.00 C ATOM 476 NZ LYS A 31 13.593 -2.242 -5.457 1.00 0.00 N ATOM 0 H LYS A 31 7.652 -2.145 -3.479 1.00 0.00 H new ATOM 0 HA LYS A 31 8.363 0.480 -2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.626 -1.150 -5.288 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.245 0.485 -5.169 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.731 -0.183 -3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.076 -1.808 -3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.879 -2.079 -5.696 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.538 -0.455 -5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.025 -1.104 -3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.365 -2.727 -3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.452 -2.602 -4.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.193 -2.982 -6.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.832 -1.409 -6.032 1.00 0.00 H new ATOM 490 N LEU A 32 5.809 0.199 -4.739 1.00 0.00 N ATOM 491 CA LEU A 32 4.735 0.930 -5.399 1.00 0.00 C ATOM 492 C LEU A 32 4.102 1.947 -4.458 1.00 0.00 C ATOM 493 O LEU A 32 3.891 3.102 -4.828 1.00 0.00 O ATOM 494 CB LEU A 32 3.674 -0.045 -5.924 1.00 0.00 C ATOM 495 CG LEU A 32 4.148 -0.992 -7.034 1.00 0.00 C ATOM 496 CD1 LEU A 32 3.072 -2.027 -7.331 1.00 0.00 C ATOM 497 CD2 LEU A 32 4.482 -0.187 -8.281 1.00 0.00 C ATOM 0 H LEU A 32 5.674 -0.812 -4.711 1.00 0.00 H new ATOM 0 HA LEU A 32 5.163 1.473 -6.241 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.309 -0.644 -5.089 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.827 0.531 -6.297 1.00 0.00 H new ATOM 0 HG LEU A 32 5.045 -1.517 -6.706 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.417 -2.695 -8.120 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.865 -2.606 -6.431 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.162 -1.523 -7.655 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.819 -0.860 -9.069 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.594 0.349 -8.616 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.273 0.528 -8.052 1.00 0.00 H new ATOM 509 N ILE A 33 3.802 1.511 -3.239 1.00 0.00 N ATOM 510 CA ILE A 33 3.194 2.383 -2.241 1.00 0.00 C ATOM 511 C ILE A 33 4.217 3.351 -1.659 1.00 0.00 C ATOM 512 O ILE A 33 3.875 4.464 -1.259 1.00 0.00 O ATOM 513 CB ILE A 33 2.557 1.574 -1.098 1.00 0.00 C ATOM 514 CG1 ILE A 33 1.322 0.822 -1.600 1.00 0.00 C ATOM 515 CG2 ILE A 33 2.191 2.490 0.061 1.00 0.00 C ATOM 516 CD1 ILE A 33 0.774 -0.181 -0.611 1.00 0.00 C ATOM 0 H ILE A 33 3.970 0.557 -2.918 1.00 0.00 H new ATOM 0 HA ILE A 33 2.414 2.948 -2.751 1.00 0.00 H new ATOM 0 HB ILE A 33 3.284 0.844 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.542 1.544 -1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 33 1.575 0.305 -2.526 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.741 1.902 0.861 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.089 2.983 0.433 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.480 3.242 -0.280 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.100 -0.673 -1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.537 -0.926 -0.388 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.489 0.332 0.307 1.00 0.00 H new ATOM 528 N GLU A 34 5.472 2.919 -1.613 1.00 0.00 N ATOM 529 CA GLU A 34 6.568 3.790 -1.205 1.00 0.00 C ATOM 530 C GLU A 34 6.758 4.936 -2.191 1.00 0.00 C ATOM 531 O GLU A 34 7.255 6.003 -1.831 1.00 0.00 O ATOM 532 CB GLU A 34 7.866 2.992 -1.070 1.00 0.00 C ATOM 533 CG GLU A 34 7.914 2.069 0.140 1.00 0.00 C ATOM 534 CD GLU A 34 9.200 1.291 0.183 1.00 0.00 C ATOM 535 OE1 GLU A 34 9.970 1.401 -0.741 1.00 0.00 O ATOM 536 OE2 GLU A 34 9.463 0.674 1.187 1.00 0.00 O ATOM 0 H GLU A 34 5.756 1.969 -1.854 1.00 0.00 H new ATOM 0 HA GLU A 34 6.311 4.215 -0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 34 8.007 2.396 -1.972 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.702 3.689 -1.014 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.811 2.656 1.052 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.070 1.380 0.108 1.00 0.00 H new ATOM 543 N LYS A 35 6.358 4.708 -3.438 1.00 0.00 N ATOM 544 CA LYS A 35 6.439 5.736 -4.469 1.00 0.00 C ATOM 545 C LYS A 35 5.092 6.417 -4.674 1.00 0.00 C ATOM 546 O LYS A 35 4.921 7.208 -5.601 1.00 0.00 O ATOM 547 CB LYS A 35 6.932 5.137 -5.786 1.00 0.00 C ATOM 548 CG LYS A 35 8.361 4.613 -5.743 1.00 0.00 C ATOM 549 CD LYS A 35 8.807 4.105 -7.106 1.00 0.00 C ATOM 550 CE LYS A 35 10.220 3.544 -7.055 1.00 0.00 C ATOM 551 NZ LYS A 35 10.683 3.079 -8.391 1.00 0.00 N ATOM 0 H LYS A 35 5.974 3.819 -3.759 1.00 0.00 H new ATOM 0 HA LYS A 35 7.153 6.488 -4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.267 4.322 -6.071 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.859 5.895 -6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.031 5.406 -5.411 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.433 3.808 -5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.120 3.332 -7.451 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.763 4.918 -7.831 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.901 4.309 -6.681 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.255 2.714 -6.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.650 2.704 -8.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.049 2.331 -8.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.674 3.877 -9.058 1.00 0.00 H new ATOM 565 N ALA A 36 4.138 6.105 -3.804 1.00 0.00 N ATOM 566 CA ALA A 36 2.808 6.698 -3.879 1.00 0.00 C ATOM 567 C ALA A 36 2.828 8.153 -3.431 1.00 0.00 C ATOM 568 O ALA A 36 3.576 8.524 -2.527 1.00 0.00 O ATOM 569 CB ALA A 36 1.822 5.895 -3.043 1.00 0.00 C ATOM 0 H ALA A 36 4.261 5.444 -3.037 1.00 0.00 H new ATOM 0 HA ALA A 36 2.485 6.673 -4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 36 0.834 6.350 -3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.776 4.872 -3.417 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.149 5.887 -2.003 1.00 0.00 H new ATOM 575 N LYS A 37 2.001 8.975 -4.069 1.00 0.00 N ATOM 576 CA LYS A 37 1.981 10.406 -3.794 1.00 0.00 C ATOM 577 C LYS A 37 0.801 10.781 -2.906 1.00 0.00 C ATOM 578 O LYS A 37 0.889 11.703 -2.096 1.00 0.00 O ATOM 579 CB LYS A 37 1.929 11.202 -5.100 1.00 0.00 C ATOM 580 CG LYS A 37 3.144 11.015 -5.998 1.00 0.00 C ATOM 581 CD LYS A 37 3.057 11.894 -7.238 1.00 0.00 C ATOM 582 CE LYS A 37 4.236 11.657 -8.170 1.00 0.00 C ATOM 583 NZ LYS A 37 4.070 12.366 -9.468 1.00 0.00 N ATOM 0 H LYS A 37 1.335 8.674 -4.781 1.00 0.00 H new ATOM 0 HA LYS A 37 2.900 10.655 -3.263 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.035 10.912 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.827 12.261 -4.862 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.050 11.256 -5.442 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.221 9.969 -6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.126 11.689 -7.767 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.031 12.943 -6.941 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.153 11.994 -7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.345 10.588 -8.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.894 12.179 -10.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.208 12.027 -9.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.991 13.389 -9.297 1.00 0.00 H new ATOM 597 N GLN A 38 -0.303 10.059 -3.064 1.00 0.00 N ATOM 598 CA GLN A 38 -1.538 10.385 -2.360 1.00 0.00 C ATOM 599 C GLN A 38 -2.036 9.199 -1.542 1.00 0.00 C ATOM 600 O GLN A 38 -1.703 8.050 -1.832 1.00 0.00 O ATOM 601 CB GLN A 38 -2.621 10.820 -3.352 1.00 0.00 C ATOM 602 CG GLN A 38 -2.299 12.099 -4.104 1.00 0.00 C ATOM 603 CD GLN A 38 -3.445 12.557 -4.986 1.00 0.00 C ATOM 604 OE1 GLN A 38 -4.425 13.133 -4.505 1.00 0.00 O ATOM 605 NE2 GLN A 38 -3.331 12.299 -6.284 1.00 0.00 N ATOM 0 H GLN A 38 -0.368 9.244 -3.674 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.323 11.208 -1.679 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.781 10.018 -4.073 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.559 10.955 -2.813 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -2.057 12.886 -3.390 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.412 11.943 -4.718 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.503 11.820 -6.638 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.072 12.580 -6.927 1.00 0.00 H new ATOM 614 N VAL A 39 -2.835 9.486 -0.521 1.00 0.00 N ATOM 615 CA VAL A 39 -3.442 8.441 0.294 1.00 0.00 C ATOM 616 C VAL A 39 -4.333 7.534 -0.546 1.00 0.00 C ATOM 617 O VAL A 39 -4.376 6.322 -0.335 1.00 0.00 O ATOM 618 CB VAL A 39 -4.272 9.033 1.448 1.00 0.00 C ATOM 619 CG1 VAL A 39 -5.052 7.937 2.161 1.00 0.00 C ATOM 620 CG2 VAL A 39 -3.371 9.768 2.430 1.00 0.00 C ATOM 0 H VAL A 39 -3.078 10.435 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.623 7.855 0.712 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.982 9.746 1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.633 8.374 2.974 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.725 7.451 1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.358 7.201 2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.974 10.180 3.239 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.638 9.074 2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.854 10.577 1.914 1.00 0.00 H new ATOM 630 N ALA A 40 -5.042 8.130 -1.499 1.00 0.00 N ATOM 631 CA ALA A 40 -5.863 7.367 -2.432 1.00 0.00 C ATOM 632 C ALA A 40 -5.015 6.393 -3.242 1.00 0.00 C ATOM 633 O ALA A 40 -5.424 5.259 -3.489 1.00 0.00 O ATOM 634 CB ALA A 40 -6.625 8.306 -3.356 1.00 0.00 C ATOM 0 H ALA A 40 -5.065 9.139 -1.646 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.581 6.785 -1.853 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.233 7.722 -4.047 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.270 8.955 -2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.918 8.914 -3.920 1.00 0.00 H new ATOM 640 N ALA A 41 -3.835 6.842 -3.651 1.00 0.00 N ATOM 641 CA ALA A 41 -2.900 5.990 -4.377 1.00 0.00 C ATOM 642 C ALA A 41 -2.410 4.842 -3.503 1.00 0.00 C ATOM 643 O ALA A 41 -2.258 3.714 -3.973 1.00 0.00 O ATOM 644 CB ALA A 41 -1.724 6.809 -4.889 1.00 0.00 C ATOM 0 H ALA A 41 -3.502 7.793 -3.492 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.426 5.562 -5.230 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.035 6.159 -5.429 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.088 7.588 -5.559 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.206 7.267 -4.047 1.00 0.00 H new ATOM 650 N VAL A 42 -2.164 5.136 -2.231 1.00 0.00 N ATOM 651 CA VAL A 42 -1.737 4.118 -1.279 1.00 0.00 C ATOM 652 C VAL A 42 -2.774 3.009 -1.156 1.00 0.00 C ATOM 653 O VAL A 42 -2.438 1.825 -1.200 1.00 0.00 O ATOM 654 CB VAL A 42 -1.478 4.721 0.115 1.00 0.00 C ATOM 655 CG1 VAL A 42 -1.251 3.619 1.138 1.00 0.00 C ATOM 656 CG2 VAL A 42 -0.284 5.663 0.075 1.00 0.00 C ATOM 0 H VAL A 42 -2.253 6.072 -1.835 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.806 3.700 -1.663 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.358 5.292 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.070 4.063 2.117 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.133 2.981 1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.387 3.022 0.845 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.116 6.080 1.068 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.602 5.114 -0.243 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.482 6.471 -0.629 1.00 0.00 H new ATOM 666 N GLU A 43 -4.035 3.398 -1.001 1.00 0.00 N ATOM 667 CA GLU A 43 -5.115 2.438 -0.803 1.00 0.00 C ATOM 668 C GLU A 43 -5.386 1.646 -2.075 1.00 0.00 C ATOM 669 O GLU A 43 -5.587 0.431 -2.030 1.00 0.00 O ATOM 670 CB GLU A 43 -6.389 3.153 -0.347 1.00 0.00 C ATOM 671 CG GLU A 43 -6.316 3.729 1.060 1.00 0.00 C ATOM 672 CD GLU A 43 -7.546 4.528 1.388 1.00 0.00 C ATOM 673 OE1 GLU A 43 -8.383 4.673 0.529 1.00 0.00 O ATOM 674 OE2 GLU A 43 -7.704 4.899 2.527 1.00 0.00 O ATOM 0 H GLU A 43 -4.335 4.373 -1.009 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.804 1.740 -0.026 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.609 3.960 -1.046 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.222 2.452 -0.397 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.203 2.920 1.781 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.434 4.362 1.151 1.00 0.00 H new ATOM 681 N ASP A 44 -5.391 2.338 -3.209 1.00 0.00 N ATOM 682 CA ASP A 44 -5.652 1.701 -4.494 1.00 0.00 C ATOM 683 C ASP A 44 -4.573 0.680 -4.832 1.00 0.00 C ATOM 684 O ASP A 44 -4.871 -0.421 -5.295 1.00 0.00 O ATOM 685 CB ASP A 44 -5.748 2.752 -5.603 1.00 0.00 C ATOM 686 CG ASP A 44 -7.029 3.575 -5.581 1.00 0.00 C ATOM 687 OD1 ASP A 44 -7.940 3.201 -4.882 1.00 0.00 O ATOM 688 OD2 ASP A 44 -7.032 4.648 -6.137 1.00 0.00 O ATOM 0 H ASP A 44 -5.217 3.342 -3.264 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.605 1.177 -4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.896 3.427 -5.522 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -5.668 2.252 -6.568 1.00 0.00 H new ATOM 693 N LEU A 45 -3.320 1.054 -4.599 1.00 0.00 N ATOM 694 CA LEU A 45 -2.196 0.157 -4.842 1.00 0.00 C ATOM 695 C LEU A 45 -2.260 -1.065 -3.934 1.00 0.00 C ATOM 696 O LEU A 45 -2.110 -2.198 -4.389 1.00 0.00 O ATOM 697 CB LEU A 45 -0.870 0.901 -4.640 1.00 0.00 C ATOM 698 CG LEU A 45 -0.519 1.918 -5.735 1.00 0.00 C ATOM 699 CD1 LEU A 45 0.670 2.763 -5.302 1.00 0.00 C ATOM 700 CD2 LEU A 45 -0.215 1.182 -7.033 1.00 0.00 C ATOM 0 H LEU A 45 -3.057 1.973 -4.242 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.256 -0.187 -5.874 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.905 1.420 -3.682 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.066 0.168 -4.576 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.367 2.583 -5.899 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.911 3.481 -6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.422 3.297 -4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.530 2.117 -5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.034 1.904 -7.811 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.628 0.508 -6.880 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.089 0.607 -7.338 1.00 0.00 H new ATOM 712 N LYS A 46 -2.486 -0.827 -2.646 1.00 0.00 N ATOM 713 CA LYS A 46 -2.582 -1.908 -1.673 1.00 0.00 C ATOM 714 C LYS A 46 -3.585 -2.964 -2.119 1.00 0.00 C ATOM 715 O LYS A 46 -3.303 -4.161 -2.073 1.00 0.00 O ATOM 716 CB LYS A 46 -2.972 -1.359 -0.299 1.00 0.00 C ATOM 717 CG LYS A 46 -3.034 -2.408 0.803 1.00 0.00 C ATOM 718 CD LYS A 46 -3.491 -1.801 2.121 1.00 0.00 C ATOM 719 CE LYS A 46 -3.432 -2.818 3.251 1.00 0.00 C ATOM 720 NZ LYS A 46 -3.876 -2.237 4.547 1.00 0.00 N ATOM 0 H LYS A 46 -2.606 0.106 -2.252 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.602 -2.379 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.255 -0.590 -0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.945 -0.874 -0.378 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.718 -3.205 0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.051 -2.862 0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.862 -0.945 2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.510 -1.428 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.061 -3.673 3.003 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.412 -3.190 3.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.587 -2.863 5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.440 -1.302 4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.911 -2.139 4.547 1.00 0.00 H new ATOM 734 N ASP A 47 -4.758 -2.514 -2.551 1.00 0.00 N ATOM 735 CA ASP A 47 -5.818 -3.420 -2.977 1.00 0.00 C ATOM 736 C ASP A 47 -5.407 -4.206 -4.214 1.00 0.00 C ATOM 737 O ASP A 47 -5.552 -5.428 -4.262 1.00 0.00 O ATOM 738 CB ASP A 47 -7.108 -2.644 -3.251 1.00 0.00 C ATOM 739 CG ASP A 47 -7.811 -2.130 -2.002 1.00 0.00 C ATOM 740 OD1 ASP A 47 -7.456 -2.553 -0.927 1.00 0.00 O ATOM 741 OD2 ASP A 47 -8.582 -1.208 -2.117 1.00 0.00 O ATOM 0 H ASP A 47 -4.999 -1.525 -2.615 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.996 -4.128 -2.168 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.878 -1.797 -3.898 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.795 -3.288 -3.801 1.00 0.00 H new ATOM 746 N GLU A 48 -4.891 -3.499 -5.214 1.00 0.00 N ATOM 747 CA GLU A 48 -4.522 -4.119 -6.480 1.00 0.00 C ATOM 748 C GLU A 48 -3.377 -5.108 -6.297 1.00 0.00 C ATOM 749 O GLU A 48 -3.300 -6.121 -6.992 1.00 0.00 O ATOM 750 CB GLU A 48 -4.134 -3.053 -7.507 1.00 0.00 C ATOM 751 CG GLU A 48 -5.292 -2.184 -7.977 1.00 0.00 C ATOM 752 CD GLU A 48 -6.395 -3.016 -8.569 1.00 0.00 C ATOM 753 OE1 GLU A 48 -6.107 -3.849 -9.395 1.00 0.00 O ATOM 754 OE2 GLU A 48 -7.509 -2.898 -8.116 1.00 0.00 O ATOM 0 H GLU A 48 -4.719 -2.495 -5.171 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.391 -4.666 -6.847 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.366 -2.412 -7.075 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.689 -3.544 -8.372 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.680 -1.606 -7.138 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.935 -1.469 -8.718 1.00 0.00 H new ATOM 761 N ILE A 49 -2.489 -4.809 -5.354 1.00 0.00 N ATOM 762 CA ILE A 49 -1.385 -5.703 -5.030 1.00 0.00 C ATOM 763 C ILE A 49 -1.891 -7.016 -4.447 1.00 0.00 C ATOM 764 O ILE A 49 -1.432 -8.093 -4.826 1.00 0.00 O ATOM 765 CB ILE A 49 -0.404 -5.054 -4.036 1.00 0.00 C ATOM 766 CG1 ILE A 49 0.341 -3.895 -4.702 1.00 0.00 C ATOM 767 CG2 ILE A 49 0.576 -6.088 -3.504 1.00 0.00 C ATOM 768 CD1 ILE A 49 1.056 -2.988 -3.725 1.00 0.00 C ATOM 0 H ILE A 49 -2.513 -3.953 -4.800 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.860 -5.903 -5.964 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.973 -4.658 -3.195 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.068 -4.299 -5.407 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.369 -3.303 -5.280 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.262 -5.612 -2.803 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.028 -6.880 -2.994 1.00 0.00 H new ATOM 0 HG23 ILE A 49 1.142 -6.513 -4.333 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.561 -2.191 -4.271 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.332 -2.554 -3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.791 -3.565 -3.164 1.00 0.00 H new ATOM 780 N LEU A 50 -2.840 -6.919 -3.522 1.00 0.00 N ATOM 781 CA LEU A 50 -3.430 -8.099 -2.903 1.00 0.00 C ATOM 782 C LEU A 50 -4.240 -8.904 -3.911 1.00 0.00 C ATOM 783 O LEU A 50 -4.315 -10.130 -3.825 1.00 0.00 O ATOM 784 CB LEU A 50 -4.310 -7.692 -1.715 1.00 0.00 C ATOM 785 CG LEU A 50 -3.553 -7.140 -0.501 1.00 0.00 C ATOM 786 CD1 LEU A 50 -4.538 -6.618 0.536 1.00 0.00 C ATOM 787 CD2 LEU A 50 -2.674 -8.232 0.091 1.00 0.00 C ATOM 0 H LEU A 50 -3.217 -6.033 -3.184 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.619 -8.732 -2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -5.022 -6.939 -2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.889 -8.559 -1.398 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.918 -6.311 -0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.990 -6.228 1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.140 -5.822 0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.190 -7.430 0.860 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.136 -7.839 0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.296 -9.071 0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.959 -8.570 -0.659 1.00 0.00 H new