USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 438 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 29 ASN : amide:sc= -0.737 K(o=-0.59,f=-3.2!) USER MOD Set 1.2: A 50 HIS : no HD1:sc= 0.15 K(o=-0.59,f=-11!) USER MOD Set 2.1: A 42 SER OG : rot -98:sc= 0.956 USER MOD Set 2.2: A 45 GLN : amide:sc= -0.204 K(o=0.75,f=-0.23) USER MOD Set 3.1: A 10 THR OG1 : rot 180:sc= -0.223 USER MOD Set 3.2: A 13 GLN : amide:sc= 0.959 K(o=0.74,f=-3.4!) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.482 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 1.09 (180deg=1.06) USER MOD Single : A 9 MET CE :methyl -166:sc= -0.0728 (180deg=-0.388) USER MOD Single : A 16 GLN : amide:sc= -0.519 X(o=-0.52,f=-0.22) USER MOD Single : A 17 THR OG1 : rot 81:sc= 1.26 USER MOD Single : A 18 HIS : no HE2:sc= -0.775 K(o=-0.77,f=-3.8!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -166:sc= -0.107 (180deg=-0.521) USER MOD Single : A 39 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.044) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= 1.06 K(o=1.1,f=-0.0006) USER MOD Single : A 53 ASN : amide:sc= -0.177 K(o=-0.18,f=-9.3!) USER MOD Single : A 62 ASN : amide:sc= 0.583! K(o=0.58!,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -6.620 6.426 -2.685 1.00 13.23 N ATOM 74 CA PHE A 5 -5.940 5.207 -2.248 1.00 11.41 C ATOM 75 C PHE A 5 -6.888 4.377 -1.371 1.00 64.32 C ATOM 76 O PHE A 5 -7.115 4.701 -0.200 1.00 64.04 O ATOM 77 CB PHE A 5 -4.656 5.546 -1.476 1.00 25.01 C ATOM 78 CG PHE A 5 -3.623 6.269 -2.307 1.00 54.55 C ATOM 79 CD1 PHE A 5 -3.659 7.651 -2.440 1.00 23.52 C ATOM 80 CD2 PHE A 5 -2.615 5.566 -2.953 1.00 64.51 C ATOM 81 CE1 PHE A 5 -2.715 8.314 -3.201 1.00 61.15 C ATOM 82 CE2 PHE A 5 -1.669 6.225 -3.714 1.00 33.45 C ATOM 83 CZ PHE A 5 -1.717 7.601 -3.836 1.00 72.15 C ATOM 0 HA PHE A 5 -5.661 4.625 -3.126 1.00 11.41 H new ATOM 0 HB2 PHE A 5 -4.912 6.162 -0.614 1.00 25.01 H new ATOM 0 HB3 PHE A 5 -4.220 4.624 -1.091 1.00 25.01 H new ATOM 0 HD1 PHE A 5 -4.434 8.215 -1.942 1.00 23.52 H new ATOM 0 HD2 PHE A 5 -2.570 4.491 -2.859 1.00 64.51 H new ATOM 0 HE1 PHE A 5 -2.758 9.389 -3.299 1.00 61.15 H new ATOM 0 HE2 PHE A 5 -0.892 5.665 -4.213 1.00 33.45 H new ATOM 0 HZ PHE A 5 -0.975 8.118 -4.427 1.00 72.15 H new ATOM 93 N THR A 6 -7.459 3.328 -1.955 1.00 55.12 N ATOM 94 CA THR A 6 -8.466 2.497 -1.270 1.00 60.21 C ATOM 95 C THR A 6 -7.953 1.078 -0.988 1.00 11.34 C ATOM 96 O THR A 6 -6.870 0.695 -1.419 1.00 11.34 O ATOM 97 CB THR A 6 -9.778 2.404 -2.096 1.00 1.21 C ATOM 98 OG1 THR A 6 -10.693 1.483 -1.479 1.00 72.21 O ATOM 99 CG2 THR A 6 -9.504 1.963 -3.530 1.00 53.33 C ATOM 0 H THR A 6 -7.246 3.025 -2.905 1.00 55.12 H new ATOM 0 HA THR A 6 -8.668 2.989 -0.319 1.00 60.21 H new ATOM 0 HB THR A 6 -10.222 3.399 -2.120 1.00 1.21 H new ATOM 0 HG1 THR A 6 -11.516 1.435 -2.009 1.00 72.21 H new ATOM 0 HG21 THR A 6 -10.444 1.908 -4.080 1.00 53.33 H new ATOM 0 HG22 THR A 6 -8.843 2.683 -4.012 1.00 53.33 H new ATOM 0 HG23 THR A 6 -9.029 0.982 -3.525 1.00 53.33 H new ATOM 107 N LYS A 7 -8.749 0.301 -0.260 1.00 13.45 N ATOM 108 CA LYS A 7 -8.394 -1.085 0.070 1.00 50.13 C ATOM 109 C LYS A 7 -8.487 -1.995 -1.163 1.00 64.11 C ATOM 110 O LYS A 7 -7.795 -3.012 -1.257 1.00 5.54 O ATOM 111 CB LYS A 7 -9.325 -1.615 1.171 1.00 12.40 C ATOM 112 CG LYS A 7 -10.809 -1.565 0.805 1.00 51.21 C ATOM 113 CD LYS A 7 -11.674 -2.343 1.795 1.00 1.33 C ATOM 114 CE LYS A 7 -11.585 -1.782 3.211 1.00 43.43 C ATOM 115 NZ LYS A 7 -12.260 -2.670 4.195 1.00 32.45 N ATOM 0 H LYS A 7 -9.648 0.604 0.116 1.00 13.45 H new ATOM 0 HA LYS A 7 -7.363 -1.092 0.423 1.00 50.13 H new ATOM 0 HB2 LYS A 7 -9.052 -2.645 1.399 1.00 12.40 H new ATOM 0 HB3 LYS A 7 -9.165 -1.034 2.079 1.00 12.40 H new ATOM 0 HG2 LYS A 7 -11.139 -0.527 0.775 1.00 51.21 H new ATOM 0 HG3 LYS A 7 -10.949 -1.973 -0.196 1.00 51.21 H new ATOM 0 HD2 LYS A 7 -12.712 -2.320 1.463 1.00 1.33 H new ATOM 0 HD3 LYS A 7 -11.364 -3.388 1.801 1.00 1.33 H new ATOM 0 HE2 LYS A 7 -10.538 -1.659 3.489 1.00 43.43 H new ATOM 0 HE3 LYS A 7 -12.041 -0.792 3.240 1.00 43.43 H new ATOM 0 HZ1 LYS A 7 -12.284 -2.203 5.124 1.00 32.45 H new ATOM 0 HZ2 LYS A 7 -13.232 -2.863 3.879 1.00 32.45 H new ATOM 0 HZ3 LYS A 7 -11.736 -3.565 4.271 1.00 32.45 H new ATOM 129 N ASP A 8 -9.348 -1.608 -2.101 1.00 21.13 N ATOM 130 CA ASP A 8 -9.632 -2.411 -3.291 1.00 34.14 C ATOM 131 C ASP A 8 -8.490 -2.353 -4.325 1.00 53.14 C ATOM 132 O ASP A 8 -8.219 -3.335 -5.018 1.00 3.14 O ATOM 133 CB ASP A 8 -10.948 -1.931 -3.915 1.00 71.23 C ATOM 134 CG ASP A 8 -11.333 -2.720 -5.153 1.00 53.25 C ATOM 135 OD1 ASP A 8 -11.718 -3.900 -5.014 1.00 33.30 O ATOM 136 OD2 ASP A 8 -11.266 -2.162 -6.267 1.00 63.31 O ATOM 0 H ASP A 8 -9.868 -0.732 -2.059 1.00 21.13 H new ATOM 0 HA ASP A 8 -9.721 -3.453 -2.985 1.00 34.14 H new ATOM 0 HB2 ASP A 8 -11.746 -2.010 -3.176 1.00 71.23 H new ATOM 0 HB3 ASP A 8 -10.858 -0.876 -4.175 1.00 71.23 H new ATOM 141 N MET A 9 -7.813 -1.210 -4.420 1.00 41.23 N ATOM 142 CA MET A 9 -6.744 -1.027 -5.414 1.00 44.43 C ATOM 143 C MET A 9 -5.489 -1.845 -5.056 1.00 55.01 C ATOM 144 O MET A 9 -5.228 -2.132 -3.886 1.00 12.03 O ATOM 145 CB MET A 9 -6.393 0.460 -5.554 1.00 73.35 C ATOM 146 CG MET A 9 -5.797 1.075 -4.298 1.00 3.13 C ATOM 147 SD MET A 9 -5.633 2.864 -4.409 1.00 54.15 S ATOM 148 CE MET A 9 -4.552 3.031 -5.832 1.00 32.34 C ATOM 0 H MET A 9 -7.981 -0.398 -3.826 1.00 41.23 H new ATOM 0 HA MET A 9 -7.115 -1.394 -6.371 1.00 44.43 H new ATOM 0 HB2 MET A 9 -5.687 0.580 -6.376 1.00 73.35 H new ATOM 0 HB3 MET A 9 -7.293 1.012 -5.824 1.00 73.35 H new ATOM 0 HG2 MET A 9 -6.425 0.824 -3.443 1.00 3.13 H new ATOM 0 HG3 MET A 9 -4.817 0.635 -4.113 1.00 3.13 H new ATOM 0 HE1 MET A 9 -4.162 4.048 -5.875 1.00 32.34 H new ATOM 0 HE2 MET A 9 -3.724 2.328 -5.744 1.00 32.34 H new ATOM 0 HE3 MET A 9 -5.113 2.819 -6.742 1.00 32.34 H new ATOM 158 N THR A 10 -4.717 -2.216 -6.073 1.00 60.14 N ATOM 159 CA THR A 10 -3.526 -3.054 -5.892 1.00 64.21 C ATOM 160 C THR A 10 -2.278 -2.228 -5.555 1.00 53.03 C ATOM 161 O THR A 10 -2.236 -1.013 -5.780 1.00 33.30 O ATOM 162 CB THR A 10 -3.234 -3.884 -7.165 1.00 74.23 C ATOM 163 OG1 THR A 10 -2.963 -3.009 -8.270 1.00 43.33 O ATOM 164 CG2 THR A 10 -4.409 -4.797 -7.509 1.00 33.33 C ATOM 0 H THR A 10 -4.894 -1.949 -7.041 1.00 60.14 H new ATOM 0 HA THR A 10 -3.746 -3.715 -5.054 1.00 64.21 H new ATOM 0 HB THR A 10 -2.361 -4.506 -6.969 1.00 74.23 H new ATOM 0 HG1 THR A 10 -2.778 -3.542 -9.071 1.00 43.33 H new ATOM 0 HG21 THR A 10 -4.175 -5.368 -8.408 1.00 33.33 H new ATOM 0 HG22 THR A 10 -4.592 -5.482 -6.681 1.00 33.33 H new ATOM 0 HG23 THR A 10 -5.300 -4.193 -7.684 1.00 33.33 H new ATOM 172 N PHE A 11 -1.256 -2.898 -5.017 1.00 53.34 N ATOM 173 CA PHE A 11 0.023 -2.246 -4.707 1.00 44.20 C ATOM 174 C PHE A 11 0.636 -1.599 -5.959 1.00 21.15 C ATOM 175 O PHE A 11 1.175 -0.495 -5.894 1.00 72.44 O ATOM 176 CB PHE A 11 1.009 -3.255 -4.094 1.00 42.45 C ATOM 177 CG PHE A 11 0.644 -3.684 -2.694 1.00 43.14 C ATOM 178 CD1 PHE A 11 1.107 -2.972 -1.599 1.00 45.41 C ATOM 179 CD2 PHE A 11 -0.159 -4.794 -2.474 1.00 24.32 C ATOM 180 CE1 PHE A 11 0.774 -3.354 -0.314 1.00 61.44 C ATOM 181 CE2 PHE A 11 -0.493 -5.179 -1.190 1.00 54.34 C ATOM 182 CZ PHE A 11 -0.023 -4.458 -0.108 1.00 31.00 C ATOM 0 H PHE A 11 -1.287 -3.891 -4.786 1.00 53.34 H new ATOM 0 HA PHE A 11 -0.173 -1.458 -3.979 1.00 44.20 H new ATOM 0 HB2 PHE A 11 1.058 -4.136 -4.734 1.00 42.45 H new ATOM 0 HB3 PHE A 11 2.006 -2.814 -4.081 1.00 42.45 H new ATOM 0 HD1 PHE A 11 1.736 -2.108 -1.752 1.00 45.41 H new ATOM 0 HD2 PHE A 11 -0.527 -5.363 -3.315 1.00 24.32 H new ATOM 0 HE1 PHE A 11 1.139 -2.787 0.529 1.00 61.44 H new ATOM 0 HE2 PHE A 11 -1.121 -6.043 -1.031 1.00 54.34 H new ATOM 0 HZ PHE A 11 -0.280 -4.760 0.897 1.00 31.00 H new ATOM 192 N ALA A 12 0.544 -2.291 -7.096 1.00 14.41 N ATOM 193 CA ALA A 12 1.029 -1.757 -8.374 1.00 41.24 C ATOM 194 C ALA A 12 0.370 -0.403 -8.700 1.00 45.24 C ATOM 195 O ALA A 12 1.053 0.566 -9.047 1.00 40.53 O ATOM 196 CB ALA A 12 0.774 -2.764 -9.490 1.00 22.21 C ATOM 0 H ALA A 12 0.138 -3.224 -7.160 1.00 14.41 H new ATOM 0 HA ALA A 12 2.103 -1.588 -8.290 1.00 41.24 H new ATOM 0 HB1 ALA A 12 1.137 -2.360 -10.435 1.00 22.21 H new ATOM 0 HB2 ALA A 12 1.298 -3.694 -9.268 1.00 22.21 H new ATOM 0 HB3 ALA A 12 -0.296 -2.960 -9.566 1.00 22.21 H new ATOM 202 N GLN A 13 -0.958 -0.341 -8.564 1.00 42.35 N ATOM 203 CA GLN A 13 -1.703 0.910 -8.763 1.00 63.32 C ATOM 204 C GLN A 13 -1.203 2.015 -7.816 1.00 55.43 C ATOM 205 O GLN A 13 -0.968 3.149 -8.236 1.00 20.15 O ATOM 206 CB GLN A 13 -3.206 0.679 -8.536 1.00 64.23 C ATOM 207 CG GLN A 13 -3.876 -0.182 -9.601 1.00 72.21 C ATOM 208 CD GLN A 13 -5.325 -0.497 -9.265 1.00 43.21 C ATOM 209 OE1 GLN A 13 -5.623 -1.506 -8.639 1.00 65.32 O ATOM 210 NE2 GLN A 13 -6.236 0.367 -9.662 1.00 2.11 N ATOM 0 H GLN A 13 -1.541 -1.141 -8.317 1.00 42.35 H new ATOM 0 HA GLN A 13 -1.536 1.234 -9.790 1.00 63.32 H new ATOM 0 HB2 GLN A 13 -3.346 0.208 -7.563 1.00 64.23 H new ATOM 0 HB3 GLN A 13 -3.709 1.645 -8.498 1.00 64.23 H new ATOM 0 HG2 GLN A 13 -3.832 0.333 -10.561 1.00 72.21 H new ATOM 0 HG3 GLN A 13 -3.321 -1.113 -9.713 1.00 72.21 H new ATOM 0 HE21 GLN A 13 -5.957 1.199 -10.182 1.00 2.11 H new ATOM 0 HE22 GLN A 13 -7.220 0.204 -9.449 1.00 2.11 H new ATOM 219 N ALA A 14 -1.049 1.677 -6.536 1.00 2.55 N ATOM 220 CA ALA A 14 -0.579 2.636 -5.527 1.00 1.34 C ATOM 221 C ALA A 14 0.809 3.203 -5.880 1.00 34.24 C ATOM 222 O ALA A 14 1.000 4.422 -5.928 1.00 53.13 O ATOM 223 CB ALA A 14 -0.550 1.975 -4.152 1.00 44.10 C ATOM 0 H ALA A 14 -1.242 0.745 -6.169 1.00 2.55 H new ATOM 0 HA ALA A 14 -1.278 3.472 -5.510 1.00 1.34 H new ATOM 0 HB1 ALA A 14 -0.200 2.693 -3.410 1.00 44.10 H new ATOM 0 HB2 ALA A 14 -1.553 1.640 -3.888 1.00 44.10 H new ATOM 0 HB3 ALA A 14 0.124 1.119 -4.174 1.00 44.10 H new ATOM 229 N LEU A 15 1.765 2.308 -6.143 1.00 50.45 N ATOM 230 CA LEU A 15 3.142 2.698 -6.485 1.00 20.14 C ATOM 231 C LEU A 15 3.193 3.624 -7.712 1.00 3.52 C ATOM 232 O LEU A 15 3.980 4.573 -7.752 1.00 71.04 O ATOM 233 CB LEU A 15 3.997 1.449 -6.748 1.00 44.21 C ATOM 234 CG LEU A 15 4.183 0.512 -5.542 1.00 54.20 C ATOM 235 CD1 LEU A 15 4.984 -0.728 -5.938 1.00 43.01 C ATOM 236 CD2 LEU A 15 4.864 1.246 -4.389 1.00 71.04 C ATOM 0 H LEU A 15 1.612 1.300 -6.126 1.00 50.45 H new ATOM 0 HA LEU A 15 3.542 3.248 -5.633 1.00 20.14 H new ATOM 0 HB2 LEU A 15 3.542 0.882 -7.560 1.00 44.21 H new ATOM 0 HB3 LEU A 15 4.980 1.768 -7.094 1.00 44.21 H new ATOM 0 HG LEU A 15 3.197 0.189 -5.208 1.00 54.20 H new ATOM 0 HD11 LEU A 15 5.103 -1.376 -5.070 1.00 43.01 H new ATOM 0 HD12 LEU A 15 4.455 -1.267 -6.724 1.00 43.01 H new ATOM 0 HD13 LEU A 15 5.966 -0.426 -6.303 1.00 43.01 H new ATOM 0 HD21 LEU A 15 4.986 0.566 -3.546 1.00 71.04 H new ATOM 0 HD22 LEU A 15 5.842 1.603 -4.712 1.00 71.04 H new ATOM 0 HD23 LEU A 15 4.251 2.094 -4.085 1.00 71.04 H new ATOM 248 N GLN A 16 2.363 3.339 -8.717 1.00 10.05 N ATOM 249 CA GLN A 16 2.335 4.146 -9.944 1.00 1.25 C ATOM 250 C GLN A 16 1.601 5.480 -9.755 1.00 35.11 C ATOM 251 O GLN A 16 1.965 6.484 -10.370 1.00 34.04 O ATOM 252 CB GLN A 16 1.701 3.354 -11.097 1.00 61.44 C ATOM 253 CG GLN A 16 2.572 2.208 -11.599 1.00 62.33 C ATOM 254 CD GLN A 16 3.939 2.681 -12.071 1.00 60.35 C ATOM 255 OE1 GLN A 16 4.126 3.027 -13.234 1.00 22.40 O ATOM 256 NE2 GLN A 16 4.905 2.702 -11.174 1.00 60.15 N ATOM 0 H GLN A 16 1.704 2.561 -8.709 1.00 10.05 H new ATOM 0 HA GLN A 16 3.371 4.378 -10.191 1.00 1.25 H new ATOM 0 HB2 GLN A 16 0.742 2.954 -10.768 1.00 61.44 H new ATOM 0 HB3 GLN A 16 1.496 4.033 -11.924 1.00 61.44 H new ATOM 0 HG2 GLN A 16 2.699 1.476 -10.801 1.00 62.33 H new ATOM 0 HG3 GLN A 16 2.063 1.701 -12.419 1.00 62.33 H new ATOM 0 HE21 GLN A 16 4.717 2.408 -10.215 1.00 60.15 H new ATOM 0 HE22 GLN A 16 5.840 3.012 -11.439 1.00 60.15 H new ATOM 265 N THR A 17 0.570 5.493 -8.914 1.00 13.14 N ATOM 266 CA THR A 17 -0.189 6.725 -8.644 1.00 44.21 C ATOM 267 C THR A 17 0.719 7.834 -8.096 1.00 22.54 C ATOM 268 O THR A 17 0.720 8.955 -8.602 1.00 25.42 O ATOM 269 CB THR A 17 -1.351 6.484 -7.646 1.00 73.12 C ATOM 270 OG1 THR A 17 -2.250 5.492 -8.168 1.00 24.50 O ATOM 271 CG2 THR A 17 -2.121 7.774 -7.373 1.00 55.11 C ATOM 0 H THR A 17 0.237 4.673 -8.407 1.00 13.14 H new ATOM 0 HA THR A 17 -0.608 7.040 -9.600 1.00 44.21 H new ATOM 0 HB THR A 17 -0.920 6.133 -6.708 1.00 73.12 H new ATOM 0 HG1 THR A 17 -1.886 4.598 -7.997 1.00 24.50 H new ATOM 0 HG21 THR A 17 -2.929 7.573 -6.670 1.00 55.11 H new ATOM 0 HG22 THR A 17 -1.447 8.517 -6.948 1.00 55.11 H new ATOM 0 HG23 THR A 17 -2.538 8.153 -8.306 1.00 55.11 H new ATOM 279 N HIS A 18 1.492 7.513 -7.059 1.00 23.32 N ATOM 280 CA HIS A 18 2.435 8.468 -6.461 1.00 1.53 C ATOM 281 C HIS A 18 3.752 7.783 -6.049 1.00 53.42 C ATOM 282 O HIS A 18 3.740 6.713 -5.442 1.00 51.52 O ATOM 283 CB HIS A 18 1.805 9.172 -5.244 1.00 53.13 C ATOM 284 CG HIS A 18 0.858 10.282 -5.599 1.00 61.21 C ATOM 285 ND1 HIS A 18 0.791 10.844 -6.852 1.00 3.10 N ATOM 286 CD2 HIS A 18 -0.055 10.948 -4.849 1.00 31.45 C ATOM 287 CE1 HIS A 18 -0.108 11.804 -6.861 1.00 42.45 C ATOM 288 NE2 HIS A 18 -0.640 11.891 -5.660 1.00 32.52 N ATOM 0 H HIS A 18 1.486 6.596 -6.612 1.00 23.32 H new ATOM 0 HA HIS A 18 2.664 9.214 -7.222 1.00 1.53 H new ATOM 0 HB2 HIS A 18 1.273 8.433 -4.646 1.00 53.13 H new ATOM 0 HB3 HIS A 18 2.602 9.575 -4.618 1.00 53.13 H new ATOM 0 HD1 HIS A 18 1.354 10.559 -7.654 1.00 3.10 H new ATOM 0 HD2 HIS A 18 -0.280 10.770 -3.808 1.00 31.45 H new ATOM 0 HE1 HIS A 18 -0.366 12.418 -7.711 1.00 42.45 H new ATOM 297 N PRO A 19 4.910 8.404 -6.364 1.00 61.04 N ATOM 298 CA PRO A 19 6.238 7.829 -6.061 1.00 51.54 C ATOM 299 C PRO A 19 6.456 7.557 -4.560 1.00 10.42 C ATOM 300 O PRO A 19 6.915 6.476 -4.173 1.00 51.44 O ATOM 301 CB PRO A 19 7.223 8.902 -6.565 1.00 0.25 C ATOM 302 CG PRO A 19 6.441 9.718 -7.542 1.00 15.14 C ATOM 303 CD PRO A 19 5.022 9.711 -7.043 1.00 2.21 C ATOM 0 HA PRO A 19 6.364 6.855 -6.535 1.00 51.54 H new ATOM 0 HB2 PRO A 19 7.591 9.516 -5.743 1.00 0.25 H new ATOM 0 HB3 PRO A 19 8.093 8.447 -7.038 1.00 0.25 H new ATOM 0 HG2 PRO A 19 6.829 10.735 -7.601 1.00 15.14 H new ATOM 0 HG3 PRO A 19 6.505 9.294 -8.544 1.00 15.14 H new ATOM 0 HD2 PRO A 19 4.832 10.538 -6.359 1.00 2.21 H new ATOM 0 HD3 PRO A 19 4.307 9.803 -7.861 1.00 2.21 H new ATOM 311 N GLY A 20 6.094 8.531 -3.721 1.00 72.31 N ATOM 312 CA GLY A 20 6.327 8.430 -2.279 1.00 62.54 C ATOM 313 C GLY A 20 5.655 7.229 -1.611 1.00 75.52 C ATOM 314 O GLY A 20 5.993 6.877 -0.476 1.00 63.34 O ATOM 0 H GLY A 20 5.640 9.396 -4.015 1.00 72.31 H new ATOM 0 HA2 GLY A 20 7.401 8.376 -2.100 1.00 62.54 H new ATOM 0 HA3 GLY A 20 5.970 9.342 -1.801 1.00 62.54 H new ATOM 318 N VAL A 21 4.710 6.594 -2.308 1.00 45.23 N ATOM 319 CA VAL A 21 4.006 5.419 -1.777 1.00 3.33 C ATOM 320 C VAL A 21 4.984 4.300 -1.376 1.00 50.24 C ATOM 321 O VAL A 21 4.772 3.609 -0.377 1.00 23.31 O ATOM 322 CB VAL A 21 2.975 4.874 -2.802 1.00 42.05 C ATOM 323 CG1 VAL A 21 2.331 3.579 -2.309 1.00 24.43 C ATOM 324 CG2 VAL A 21 1.906 5.926 -3.093 1.00 43.21 C ATOM 0 H VAL A 21 4.413 6.872 -3.243 1.00 45.23 H new ATOM 0 HA VAL A 21 3.476 5.746 -0.882 1.00 3.33 H new ATOM 0 HB VAL A 21 3.508 4.650 -3.726 1.00 42.05 H new ATOM 0 HG11 VAL A 21 1.614 3.224 -3.050 1.00 24.43 H new ATOM 0 HG12 VAL A 21 3.102 2.823 -2.159 1.00 24.43 H new ATOM 0 HG13 VAL A 21 1.816 3.765 -1.366 1.00 24.43 H new ATOM 0 HG21 VAL A 21 1.191 5.529 -3.813 1.00 43.21 H new ATOM 0 HG22 VAL A 21 1.387 6.182 -2.170 1.00 43.21 H new ATOM 0 HG23 VAL A 21 2.377 6.819 -3.504 1.00 43.21 H new ATOM 334 N ALA A 22 6.065 4.145 -2.141 1.00 4.55 N ATOM 335 CA ALA A 22 7.082 3.128 -1.845 1.00 32.13 C ATOM 336 C ALA A 22 7.660 3.309 -0.431 1.00 4.44 C ATOM 337 O ALA A 22 7.721 2.361 0.357 1.00 51.13 O ATOM 338 CB ALA A 22 8.195 3.179 -2.889 1.00 73.42 C ATOM 0 H ALA A 22 6.261 4.708 -2.969 1.00 4.55 H new ATOM 0 HA ALA A 22 6.604 2.149 -1.884 1.00 32.13 H new ATOM 0 HB1 ALA A 22 8.944 2.421 -2.660 1.00 73.42 H new ATOM 0 HB2 ALA A 22 7.776 2.988 -3.877 1.00 73.42 H new ATOM 0 HB3 ALA A 22 8.661 4.164 -2.876 1.00 73.42 H new ATOM 344 N GLY A 23 8.070 4.539 -0.116 1.00 60.35 N ATOM 345 CA GLY A 23 8.601 4.845 1.208 1.00 12.55 C ATOM 346 C GLY A 23 7.602 4.578 2.330 1.00 41.13 C ATOM 347 O GLY A 23 7.979 4.121 3.412 1.00 30.23 O ATOM 0 H GLY A 23 8.044 5.332 -0.756 1.00 60.35 H new ATOM 0 HA2 GLY A 23 9.498 4.250 1.379 1.00 12.55 H new ATOM 0 HA3 GLY A 23 8.902 5.892 1.239 1.00 12.55 H new ATOM 351 N VAL A 24 6.327 4.868 2.072 1.00 3.23 N ATOM 352 CA VAL A 24 5.262 4.615 3.046 1.00 65.12 C ATOM 353 C VAL A 24 5.113 3.112 3.330 1.00 31.31 C ATOM 354 O VAL A 24 5.199 2.674 4.475 1.00 4.34 O ATOM 355 CB VAL A 24 3.905 5.175 2.555 1.00 62.44 C ATOM 356 CG1 VAL A 24 2.793 4.887 3.565 1.00 44.24 C ATOM 357 CG2 VAL A 24 4.010 6.674 2.276 1.00 21.45 C ATOM 0 H VAL A 24 6.005 5.279 1.196 1.00 3.23 H new ATOM 0 HA VAL A 24 5.547 5.127 3.965 1.00 65.12 H new ATOM 0 HB VAL A 24 3.649 4.670 1.623 1.00 62.44 H new ATOM 0 HG11 VAL A 24 1.851 5.291 3.194 1.00 44.24 H new ATOM 0 HG12 VAL A 24 2.696 3.810 3.702 1.00 44.24 H new ATOM 0 HG13 VAL A 24 3.038 5.354 4.519 1.00 44.24 H new ATOM 0 HG21 VAL A 24 3.046 7.048 1.932 1.00 21.45 H new ATOM 0 HG22 VAL A 24 4.297 7.195 3.190 1.00 21.45 H new ATOM 0 HG23 VAL A 24 4.763 6.849 1.507 1.00 21.45 H new ATOM 367 N LEU A 25 4.911 2.327 2.272 1.00 44.25 N ATOM 368 CA LEU A 25 4.730 0.878 2.401 1.00 54.31 C ATOM 369 C LEU A 25 5.888 0.235 3.185 1.00 44.33 C ATOM 370 O LEU A 25 5.668 -0.542 4.113 1.00 14.43 O ATOM 371 CB LEU A 25 4.604 0.239 1.010 1.00 0.44 C ATOM 372 CG LEU A 25 3.420 0.739 0.160 1.00 62.43 C ATOM 373 CD1 LEU A 25 3.387 0.038 -1.196 1.00 74.05 C ATOM 374 CD2 LEU A 25 2.096 0.546 0.901 1.00 55.20 C ATOM 0 H LEU A 25 4.868 2.670 1.312 1.00 44.25 H new ATOM 0 HA LEU A 25 3.812 0.699 2.961 1.00 54.31 H new ATOM 0 HB2 LEU A 25 5.527 0.421 0.460 1.00 0.44 H new ATOM 0 HB3 LEU A 25 4.513 -0.840 1.131 1.00 0.44 H new ATOM 0 HG LEU A 25 3.559 1.806 -0.014 1.00 62.43 H new ATOM 0 HD11 LEU A 25 2.542 0.409 -1.777 1.00 74.05 H new ATOM 0 HD12 LEU A 25 4.313 0.241 -1.733 1.00 74.05 H new ATOM 0 HD13 LEU A 25 3.282 -1.037 -1.048 1.00 74.05 H new ATOM 0 HD21 LEU A 25 1.276 0.907 0.280 1.00 55.20 H new ATOM 0 HD22 LEU A 25 1.950 -0.513 1.116 1.00 55.20 H new ATOM 0 HD23 LEU A 25 2.117 1.106 1.836 1.00 55.20 H new ATOM 386 N ARG A 26 7.123 0.576 2.819 1.00 14.34 N ATOM 387 CA ARG A 26 8.308 0.056 3.518 1.00 5.21 C ATOM 388 C ARG A 26 8.307 0.458 5.003 1.00 41.22 C ATOM 389 O ARG A 26 8.694 -0.327 5.872 1.00 12.41 O ATOM 390 CB ARG A 26 9.585 0.561 2.836 1.00 12.45 C ATOM 391 CG ARG A 26 9.686 0.171 1.363 1.00 33.34 C ATOM 392 CD ARG A 26 10.921 0.766 0.700 1.00 11.34 C ATOM 393 NE ARG A 26 12.164 0.198 1.220 1.00 5.13 N ATOM 394 CZ ARG A 26 13.340 0.440 0.709 1.00 52.45 C ATOM 395 NH1 ARG A 26 13.471 1.301 -0.250 1.00 3.30 N ATOM 396 NH2 ARG A 26 14.384 -0.159 1.175 1.00 54.33 N ATOM 0 H ARG A 26 7.334 1.207 2.046 1.00 14.34 H new ATOM 0 HA ARG A 26 8.277 -1.032 3.466 1.00 5.21 H new ATOM 0 HB2 ARG A 26 9.626 1.647 2.919 1.00 12.45 H new ATOM 0 HB3 ARG A 26 10.451 0.167 3.368 1.00 12.45 H new ATOM 0 HG2 ARG A 26 9.716 -0.915 1.277 1.00 33.34 H new ATOM 0 HG3 ARG A 26 8.793 0.508 0.836 1.00 33.34 H new ATOM 0 HD2 ARG A 26 10.870 0.596 -0.375 1.00 11.34 H new ATOM 0 HD3 ARG A 26 10.927 1.845 0.852 1.00 11.34 H new ATOM 0 HE ARG A 26 12.109 -0.422 2.028 1.00 5.13 H new ATOM 0 HH11 ARG A 26 12.653 1.793 -0.609 1.00 3.30 H new ATOM 0 HH12 ARG A 26 14.392 1.487 -0.646 1.00 3.30 H new ATOM 0 HH21 ARG A 26 14.291 -0.823 1.944 1.00 54.33 H new ATOM 0 HH22 ARG A 26 15.303 0.031 0.774 1.00 54.33 H new ATOM 410 N SER A 27 7.858 1.680 5.285 1.00 41.02 N ATOM 411 CA SER A 27 7.773 2.186 6.665 1.00 20.14 C ATOM 412 C SER A 27 6.828 1.333 7.527 1.00 43.00 C ATOM 413 O SER A 27 7.054 1.152 8.724 1.00 71.23 O ATOM 414 CB SER A 27 7.294 3.647 6.671 1.00 23.25 C ATOM 415 OG SER A 27 7.173 4.155 7.993 1.00 21.52 O ATOM 0 H SER A 27 7.545 2.344 4.577 1.00 41.02 H new ATOM 0 HA SER A 27 8.773 2.126 7.094 1.00 20.14 H new ATOM 0 HB2 SER A 27 7.995 4.262 6.107 1.00 23.25 H new ATOM 0 HB3 SER A 27 6.331 3.716 6.165 1.00 23.25 H new ATOM 0 HG SER A 27 6.868 5.086 7.959 1.00 21.52 H new ATOM 421 N TYR A 28 5.770 0.804 6.909 1.00 2.42 N ATOM 422 CA TYR A 28 4.775 -0.009 7.627 1.00 63.01 C ATOM 423 C TYR A 28 5.029 -1.522 7.487 1.00 72.43 C ATOM 424 O TYR A 28 4.233 -2.321 7.972 1.00 62.33 O ATOM 425 CB TYR A 28 3.363 0.333 7.129 1.00 21.44 C ATOM 426 CG TYR A 28 2.881 1.706 7.562 1.00 45.34 C ATOM 427 CD1 TYR A 28 3.210 2.846 6.838 1.00 43.10 C ATOM 428 CD2 TYR A 28 2.104 1.860 8.706 1.00 63.33 C ATOM 429 CE1 TYR A 28 2.780 4.097 7.240 1.00 31.44 C ATOM 430 CE2 TYR A 28 1.668 3.108 9.112 1.00 54.23 C ATOM 431 CZ TYR A 28 2.009 4.223 8.377 1.00 64.02 C ATOM 432 OH TYR A 28 1.582 5.470 8.783 1.00 44.20 O ATOM 0 H TYR A 28 5.577 0.921 5.914 1.00 2.42 H new ATOM 0 HA TYR A 28 4.867 0.234 8.686 1.00 63.01 H new ATOM 0 HB2 TYR A 28 3.348 0.279 6.040 1.00 21.44 H new ATOM 0 HB3 TYR A 28 2.665 -0.420 7.496 1.00 21.44 H new ATOM 0 HD1 TYR A 28 3.812 2.753 5.946 1.00 43.10 H new ATOM 0 HD2 TYR A 28 1.837 0.990 9.287 1.00 63.33 H new ATOM 0 HE1 TYR A 28 3.047 4.972 6.666 1.00 31.44 H new ATOM 0 HE2 TYR A 28 1.063 3.209 10.001 1.00 54.23 H new ATOM 0 HH TYR A 28 1.049 5.383 9.601 1.00 44.20 H new ATOM 442 N ASN A 29 6.149 -1.900 6.860 1.00 32.32 N ATOM 443 CA ASN A 29 6.494 -3.317 6.614 1.00 51.22 C ATOM 444 C ASN A 29 5.644 -3.907 5.468 1.00 53.44 C ATOM 445 O ASN A 29 4.961 -4.923 5.623 1.00 22.20 O ATOM 446 CB ASN A 29 6.352 -4.161 7.900 1.00 64.45 C ATOM 447 CG ASN A 29 6.927 -5.568 7.775 1.00 75.40 C ATOM 448 OD1 ASN A 29 6.983 -6.149 6.697 1.00 33.12 O ATOM 449 ND2 ASN A 29 7.347 -6.138 8.887 1.00 43.33 N ATOM 0 H ASN A 29 6.843 -1.241 6.508 1.00 32.32 H new ATOM 0 HA ASN A 29 7.539 -3.352 6.308 1.00 51.22 H new ATOM 0 HB2 ASN A 29 6.852 -3.645 8.720 1.00 64.45 H new ATOM 0 HB3 ASN A 29 5.297 -4.231 8.164 1.00 64.45 H new ATOM 0 HD21 ASN A 29 7.729 -7.083 8.863 1.00 43.33 H new ATOM 0 HD22 ASN A 29 7.290 -5.634 9.772 1.00 43.33 H new ATOM 456 N LEU A 30 5.682 -3.240 4.320 1.00 50.23 N ATOM 457 CA LEU A 30 5.068 -3.755 3.089 1.00 45.33 C ATOM 458 C LEU A 30 6.057 -3.687 1.915 1.00 24.12 C ATOM 459 O LEU A 30 5.679 -3.846 0.758 1.00 42.45 O ATOM 460 CB LEU A 30 3.789 -2.971 2.747 1.00 22.14 C ATOM 461 CG LEU A 30 2.603 -3.190 3.700 1.00 51.11 C ATOM 462 CD1 LEU A 30 1.431 -2.292 3.320 1.00 73.40 C ATOM 463 CD2 LEU A 30 2.177 -4.658 3.698 1.00 24.11 C ATOM 0 H LEU A 30 6.135 -2.333 4.210 1.00 50.23 H new ATOM 0 HA LEU A 30 4.802 -4.798 3.260 1.00 45.33 H new ATOM 0 HB2 LEU A 30 4.029 -1.908 2.732 1.00 22.14 H new ATOM 0 HB3 LEU A 30 3.477 -3.242 1.738 1.00 22.14 H new ATOM 0 HG LEU A 30 2.922 -2.925 4.708 1.00 51.11 H new ATOM 0 HD11 LEU A 30 0.603 -2.464 4.008 1.00 73.40 H new ATOM 0 HD12 LEU A 30 1.739 -1.248 3.377 1.00 73.40 H new ATOM 0 HD13 LEU A 30 1.112 -2.521 2.303 1.00 73.40 H new ATOM 0 HD21 LEU A 30 1.336 -4.794 4.378 1.00 24.11 H new ATOM 0 HD22 LEU A 30 1.879 -4.949 2.691 1.00 24.11 H new ATOM 0 HD23 LEU A 30 3.011 -5.279 4.024 1.00 24.11 H new ATOM 475 N GLY A 31 7.335 -3.482 2.224 1.00 32.30 N ATOM 476 CA GLY A 31 8.356 -3.399 1.184 1.00 4.32 C ATOM 477 C GLY A 31 8.658 -4.749 0.541 1.00 55.04 C ATOM 478 O GLY A 31 9.255 -4.818 -0.535 1.00 52.01 O ATOM 0 H GLY A 31 7.685 -3.371 3.176 1.00 32.30 H new ATOM 0 HA2 GLY A 31 8.028 -2.701 0.414 1.00 4.32 H new ATOM 0 HA3 GLY A 31 9.272 -2.993 1.613 1.00 4.32 H new ATOM 482 N CYS A 32 8.236 -5.824 1.206 1.00 64.42 N ATOM 483 CA CYS A 32 8.431 -7.191 0.701 1.00 51.23 C ATOM 484 C CYS A 32 7.511 -7.511 -0.491 1.00 43.12 C ATOM 485 O CYS A 32 7.623 -8.578 -1.093 1.00 74.45 O ATOM 486 CB CYS A 32 8.176 -8.208 1.822 1.00 4.51 C ATOM 487 SG CYS A 32 9.210 -7.978 3.289 1.00 2.35 S ATOM 0 H CYS A 32 7.753 -5.778 2.103 1.00 64.42 H new ATOM 0 HA CYS A 32 9.463 -7.259 0.356 1.00 51.23 H new ATOM 0 HB2 CYS A 32 7.129 -8.149 2.118 1.00 4.51 H new ATOM 0 HB3 CYS A 32 8.341 -9.212 1.430 1.00 4.51 H new ATOM 0 HG CYS A 32 8.915 -8.884 4.174 1.00 2.35 H new ATOM 493 N ILE A 33 6.604 -6.588 -0.833 1.00 3.54 N ATOM 494 CA ILE A 33 5.637 -6.810 -1.924 1.00 44.10 C ATOM 495 C ILE A 33 6.316 -7.187 -3.251 1.00 72.33 C ATOM 496 O ILE A 33 5.711 -7.842 -4.101 1.00 21.41 O ATOM 497 CB ILE A 33 4.732 -5.574 -2.156 1.00 34.54 C ATOM 498 CG1 ILE A 33 5.587 -4.314 -2.395 1.00 54.35 C ATOM 499 CG2 ILE A 33 3.777 -5.384 -0.978 1.00 1.24 C ATOM 500 CD1 ILE A 33 4.775 -3.064 -2.671 1.00 5.41 C ATOM 0 H ILE A 33 6.516 -5.681 -0.374 1.00 3.54 H new ATOM 0 HA ILE A 33 5.024 -7.650 -1.598 1.00 44.10 H new ATOM 0 HB ILE A 33 4.132 -5.742 -3.050 1.00 34.54 H new ATOM 0 HG12 ILE A 33 6.215 -4.142 -1.521 1.00 54.35 H new ATOM 0 HG13 ILE A 33 6.255 -4.495 -3.237 1.00 54.35 H new ATOM 0 HG21 ILE A 33 3.148 -4.512 -1.156 1.00 1.24 H new ATOM 0 HG22 ILE A 33 3.149 -6.269 -0.872 1.00 1.24 H new ATOM 0 HG23 ILE A 33 4.352 -5.236 -0.064 1.00 1.24 H new ATOM 0 HD11 ILE A 33 5.447 -2.221 -2.829 1.00 5.41 H new ATOM 0 HD12 ILE A 33 4.167 -3.215 -3.563 1.00 5.41 H new ATOM 0 HD13 ILE A 33 4.126 -2.856 -1.820 1.00 5.41 H new ATOM 512 N GLY A 34 7.562 -6.768 -3.429 1.00 64.44 N ATOM 513 CA GLY A 34 8.316 -7.162 -4.611 1.00 43.02 C ATOM 514 C GLY A 34 8.810 -8.605 -4.529 1.00 51.22 C ATOM 515 O GLY A 34 8.631 -9.391 -5.460 1.00 73.44 O ATOM 0 H GLY A 34 8.066 -6.164 -2.780 1.00 64.44 H new ATOM 0 HA2 GLY A 34 7.689 -7.045 -5.495 1.00 43.02 H new ATOM 0 HA3 GLY A 34 9.169 -6.495 -4.734 1.00 43.02 H new ATOM 519 N CYS A 35 9.412 -8.959 -3.394 1.00 50.22 N ATOM 520 CA CYS A 35 9.977 -10.302 -3.192 1.00 45.21 C ATOM 521 C CYS A 35 8.889 -11.382 -3.126 1.00 14.14 C ATOM 522 O CYS A 35 9.039 -12.457 -3.705 1.00 34.32 O ATOM 523 CB CYS A 35 10.811 -10.346 -1.907 1.00 52.14 C ATOM 524 SG CYS A 35 11.569 -11.955 -1.565 1.00 2.33 S ATOM 0 H CYS A 35 9.524 -8.335 -2.595 1.00 50.22 H new ATOM 0 HA CYS A 35 10.612 -10.511 -4.053 1.00 45.21 H new ATOM 0 HB2 CYS A 35 11.597 -9.594 -1.972 1.00 52.14 H new ATOM 0 HB3 CYS A 35 10.175 -10.071 -1.066 1.00 52.14 H new ATOM 0 HG CYS A 35 12.252 -11.887 -0.461 1.00 2.33 H new ATOM 530 N MET A 36 7.796 -11.099 -2.413 1.00 44.32 N ATOM 531 CA MET A 36 6.698 -12.071 -2.263 1.00 43.14 C ATOM 532 C MET A 36 5.715 -12.019 -3.448 1.00 25.35 C ATOM 533 O MET A 36 4.797 -12.834 -3.538 1.00 33.34 O ATOM 534 CB MET A 36 5.951 -11.843 -0.938 1.00 12.21 C ATOM 535 CG MET A 36 5.191 -10.524 -0.860 1.00 70.24 C ATOM 536 SD MET A 36 4.559 -10.177 0.797 1.00 23.00 S ATOM 537 CE MET A 36 3.615 -11.665 1.129 1.00 5.42 C ATOM 0 H MET A 36 7.643 -10.213 -1.932 1.00 44.32 H new ATOM 0 HA MET A 36 7.146 -13.065 -2.252 1.00 43.14 H new ATOM 0 HB2 MET A 36 5.248 -12.662 -0.786 1.00 12.21 H new ATOM 0 HB3 MET A 36 6.669 -11.883 -0.119 1.00 12.21 H new ATOM 0 HG2 MET A 36 5.849 -9.712 -1.170 1.00 70.24 H new ATOM 0 HG3 MET A 36 4.359 -10.547 -1.564 1.00 70.24 H new ATOM 0 HE1 MET A 36 2.970 -11.502 1.993 1.00 5.42 H new ATOM 0 HE2 MET A 36 3.003 -11.909 0.260 1.00 5.42 H new ATOM 0 HE3 MET A 36 4.297 -12.490 1.336 1.00 5.42 H new ATOM 547 N GLY A 37 5.915 -11.063 -4.356 1.00 15.03 N ATOM 548 CA GLY A 37 5.060 -10.950 -5.538 1.00 32.42 C ATOM 549 C GLY A 37 3.623 -10.539 -5.220 1.00 44.23 C ATOM 550 O GLY A 37 2.668 -11.172 -5.676 1.00 52.30 O ATOM 0 H GLY A 37 6.654 -10.362 -4.297 1.00 15.03 H new ATOM 0 HA2 GLY A 37 5.494 -10.220 -6.221 1.00 32.42 H new ATOM 0 HA3 GLY A 37 5.048 -11.907 -6.059 1.00 32.42 H new ATOM 554 N ALA A 38 3.465 -9.469 -4.446 1.00 52.25 N ATOM 555 CA ALA A 38 2.136 -8.959 -4.075 1.00 14.45 C ATOM 556 C ALA A 38 1.745 -7.720 -4.903 1.00 62.14 C ATOM 557 O ALA A 38 0.879 -6.944 -4.507 1.00 3.04 O ATOM 558 CB ALA A 38 2.108 -8.632 -2.582 1.00 62.42 C ATOM 0 H ALA A 38 4.241 -8.932 -4.059 1.00 52.25 H new ATOM 0 HA ALA A 38 1.404 -9.737 -4.292 1.00 14.45 H new ATOM 0 HB1 ALA A 38 1.122 -8.254 -2.311 1.00 62.42 H new ATOM 0 HB2 ALA A 38 2.322 -9.534 -2.008 1.00 62.42 H new ATOM 0 HB3 ALA A 38 2.860 -7.874 -2.361 1.00 62.42 H new ATOM 564 N GLN A 39 2.368 -7.556 -6.071 1.00 61.02 N ATOM 565 CA GLN A 39 2.124 -6.384 -6.931 1.00 4.32 C ATOM 566 C GLN A 39 0.667 -6.321 -7.422 1.00 10.32 C ATOM 567 O GLN A 39 0.018 -5.274 -7.349 1.00 64.10 O ATOM 568 CB GLN A 39 3.077 -6.405 -8.135 1.00 40.32 C ATOM 569 CG GLN A 39 4.553 -6.358 -7.753 1.00 62.13 C ATOM 570 CD GLN A 39 4.941 -5.069 -7.042 1.00 62.23 C ATOM 571 OE1 GLN A 39 5.320 -4.089 -7.672 1.00 43.02 O ATOM 572 NE2 GLN A 39 4.848 -5.058 -5.727 1.00 3.50 N ATOM 0 H GLN A 39 3.047 -8.217 -6.448 1.00 61.02 H new ATOM 0 HA GLN A 39 2.310 -5.495 -6.329 1.00 4.32 H new ATOM 0 HB2 GLN A 39 2.891 -7.307 -8.718 1.00 40.32 H new ATOM 0 HB3 GLN A 39 2.851 -5.556 -8.780 1.00 40.32 H new ATOM 0 HG2 GLN A 39 4.783 -7.206 -7.108 1.00 62.13 H new ATOM 0 HG3 GLN A 39 5.159 -6.468 -8.652 1.00 62.13 H new ATOM 0 HE21 GLN A 39 4.529 -5.890 -5.231 1.00 3.50 H new ATOM 0 HE22 GLN A 39 5.095 -4.217 -5.205 1.00 3.50 H new ATOM 581 N ASN A 40 0.158 -7.452 -7.908 1.00 51.00 N ATOM 582 CA ASN A 40 -1.210 -7.530 -8.443 1.00 72.20 C ATOM 583 C ASN A 40 -2.244 -7.746 -7.323 1.00 63.22 C ATOM 584 O ASN A 40 -3.431 -7.943 -7.588 1.00 44.11 O ATOM 585 CB ASN A 40 -1.311 -8.670 -9.463 1.00 71.21 C ATOM 586 CG ASN A 40 -0.297 -8.542 -10.584 1.00 2.30 C ATOM 587 OD1 ASN A 40 -0.548 -7.906 -11.601 1.00 52.00 O ATOM 588 ND2 ASN A 40 0.855 -9.152 -10.413 1.00 13.54 N ATOM 0 H ASN A 40 0.671 -8.333 -7.944 1.00 51.00 H new ATOM 0 HA ASN A 40 -1.430 -6.580 -8.930 1.00 72.20 H new ATOM 0 HB2 ASN A 40 -1.165 -9.622 -8.953 1.00 71.21 H new ATOM 0 HB3 ASN A 40 -2.315 -8.686 -9.887 1.00 71.21 H new ATOM 0 HD21 ASN A 40 1.570 -9.104 -11.139 1.00 13.54 H new ATOM 0 HD22 ASN A 40 1.033 -9.674 -9.555 1.00 13.54 H new ATOM 595 N GLU A 41 -1.789 -7.700 -6.075 1.00 72.14 N ATOM 596 CA GLU A 41 -2.666 -7.915 -4.919 1.00 60.34 C ATOM 597 C GLU A 41 -3.158 -6.579 -4.337 1.00 42.12 C ATOM 598 O GLU A 41 -2.448 -5.571 -4.384 1.00 52.23 O ATOM 599 CB GLU A 41 -1.928 -8.733 -3.849 1.00 23.35 C ATOM 600 CG GLU A 41 -2.779 -9.065 -2.629 1.00 54.13 C ATOM 601 CD GLU A 41 -2.100 -10.043 -1.683 1.00 70.42 C ATOM 602 OE1 GLU A 41 -1.288 -9.609 -0.846 1.00 13.02 O ATOM 603 OE2 GLU A 41 -2.389 -11.257 -1.762 1.00 12.42 O ATOM 0 H GLU A 41 -0.815 -7.515 -5.833 1.00 72.14 H new ATOM 0 HA GLU A 41 -3.542 -8.472 -5.251 1.00 60.34 H new ATOM 0 HB2 GLU A 41 -1.574 -9.662 -4.296 1.00 23.35 H new ATOM 0 HB3 GLU A 41 -1.047 -8.179 -3.525 1.00 23.35 H new ATOM 0 HG2 GLU A 41 -3.007 -8.145 -2.090 1.00 54.13 H new ATOM 0 HG3 GLU A 41 -3.729 -9.486 -2.958 1.00 54.13 H new ATOM 610 N SER A 42 -4.379 -6.573 -3.798 1.00 44.11 N ATOM 611 CA SER A 42 -4.971 -5.350 -3.231 1.00 22.22 C ATOM 612 C SER A 42 -4.290 -4.948 -1.912 1.00 4.22 C ATOM 613 O SER A 42 -3.836 -5.804 -1.148 1.00 73.45 O ATOM 614 CB SER A 42 -6.478 -5.541 -2.998 1.00 41.13 C ATOM 615 OG SER A 42 -7.158 -5.835 -4.213 1.00 55.00 O ATOM 0 H SER A 42 -4.979 -7.396 -3.740 1.00 44.11 H new ATOM 0 HA SER A 42 -4.814 -4.548 -3.953 1.00 22.22 H new ATOM 0 HB2 SER A 42 -6.638 -6.350 -2.285 1.00 41.13 H new ATOM 0 HB3 SER A 42 -6.897 -4.638 -2.554 1.00 41.13 H new ATOM 0 HG SER A 42 -7.563 -5.016 -4.568 1.00 55.00 H new ATOM 621 N LEU A 43 -4.261 -3.641 -1.640 1.00 52.10 N ATOM 622 CA LEU A 43 -3.616 -3.096 -0.434 1.00 70.44 C ATOM 623 C LEU A 43 -4.108 -3.783 0.851 1.00 1.14 C ATOM 624 O LEU A 43 -3.312 -4.124 1.728 1.00 51.23 O ATOM 625 CB LEU A 43 -3.862 -1.579 -0.342 1.00 15.45 C ATOM 626 CG LEU A 43 -3.180 -0.735 -1.436 1.00 23.42 C ATOM 627 CD1 LEU A 43 -3.589 0.733 -1.331 1.00 35.04 C ATOM 628 CD2 LEU A 43 -1.662 -0.875 -1.353 1.00 62.41 C ATOM 0 H LEU A 43 -4.680 -2.932 -2.242 1.00 52.10 H new ATOM 0 HA LEU A 43 -2.547 -3.292 -0.523 1.00 70.44 H new ATOM 0 HB2 LEU A 43 -4.936 -1.398 -0.383 1.00 15.45 H new ATOM 0 HB3 LEU A 43 -3.517 -1.230 0.631 1.00 15.45 H new ATOM 0 HG LEU A 43 -3.510 -1.109 -2.405 1.00 23.42 H new ATOM 0 HD11 LEU A 43 -3.093 1.306 -2.115 1.00 35.04 H new ATOM 0 HD12 LEU A 43 -4.669 0.819 -1.447 1.00 35.04 H new ATOM 0 HD13 LEU A 43 -3.297 1.123 -0.356 1.00 35.04 H new ATOM 0 HD21 LEU A 43 -1.198 -0.272 -2.133 1.00 62.41 H new ATOM 0 HD22 LEU A 43 -1.318 -0.533 -0.377 1.00 62.41 H new ATOM 0 HD23 LEU A 43 -1.385 -1.920 -1.489 1.00 62.41 H new ATOM 640 N GLU A 44 -5.418 -3.989 0.953 1.00 54.11 N ATOM 641 CA GLU A 44 -6.005 -4.652 2.123 1.00 20.14 C ATOM 642 C GLU A 44 -5.453 -6.074 2.311 1.00 35.35 C ATOM 643 O GLU A 44 -5.068 -6.466 3.416 1.00 63.21 O ATOM 644 CB GLU A 44 -7.528 -4.699 1.991 1.00 43.23 C ATOM 645 CG GLU A 44 -8.220 -5.457 3.118 1.00 50.44 C ATOM 646 CD GLU A 44 -9.732 -5.399 3.013 1.00 10.02 C ATOM 647 OE1 GLU A 44 -10.301 -6.087 2.139 1.00 75.32 O ATOM 648 OE2 GLU A 44 -10.357 -4.655 3.793 1.00 40.35 O ATOM 0 H GLU A 44 -6.095 -3.709 0.244 1.00 54.11 H new ATOM 0 HA GLU A 44 -5.732 -4.069 3.003 1.00 20.14 H new ATOM 0 HB2 GLU A 44 -7.912 -3.679 1.962 1.00 43.23 H new ATOM 0 HB3 GLU A 44 -7.787 -5.165 1.040 1.00 43.23 H new ATOM 0 HG2 GLU A 44 -7.897 -6.498 3.103 1.00 50.44 H new ATOM 0 HG3 GLU A 44 -7.909 -5.041 4.076 1.00 50.44 H new ATOM 655 N GLN A 45 -5.408 -6.835 1.223 1.00 21.45 N ATOM 656 CA GLN A 45 -4.940 -8.224 1.264 1.00 44.41 C ATOM 657 C GLN A 45 -3.467 -8.306 1.705 1.00 32.32 C ATOM 658 O GLN A 45 -3.089 -9.177 2.494 1.00 44.54 O ATOM 659 CB GLN A 45 -5.129 -8.877 -0.111 1.00 54.41 C ATOM 660 CG GLN A 45 -6.569 -8.843 -0.618 1.00 13.13 C ATOM 661 CD GLN A 45 -6.714 -9.380 -2.034 1.00 55.40 C ATOM 662 OE1 GLN A 45 -5.970 -10.253 -2.463 1.00 32.35 O ATOM 663 NE2 GLN A 45 -7.669 -8.854 -2.772 1.00 63.40 N ATOM 0 H GLN A 45 -5.690 -6.516 0.296 1.00 21.45 H new ATOM 0 HA GLN A 45 -5.534 -8.765 2.001 1.00 44.41 H new ATOM 0 HB2 GLN A 45 -4.488 -8.372 -0.833 1.00 54.41 H new ATOM 0 HB3 GLN A 45 -4.797 -9.914 -0.059 1.00 54.41 H new ATOM 0 HG2 GLN A 45 -7.198 -9.428 0.053 1.00 13.13 H new ATOM 0 HG3 GLN A 45 -6.936 -7.817 -0.585 1.00 13.13 H new ATOM 0 HE21 GLN A 45 -8.272 -8.128 -2.384 1.00 63.40 H new ATOM 0 HE22 GLN A 45 -7.806 -9.172 -3.731 1.00 63.40 H new ATOM 672 N GLY A 46 -2.644 -7.391 1.198 1.00 51.35 N ATOM 673 CA GLY A 46 -1.246 -7.322 1.610 1.00 33.10 C ATOM 674 C GLY A 46 -1.074 -6.850 3.053 1.00 50.13 C ATOM 675 O GLY A 46 -0.219 -7.357 3.785 1.00 61.01 O ATOM 0 H GLY A 46 -2.919 -6.693 0.507 1.00 51.35 H new ATOM 0 HA2 GLY A 46 -0.791 -8.306 1.498 1.00 33.10 H new ATOM 0 HA3 GLY A 46 -0.710 -6.645 0.945 1.00 33.10 H new ATOM 679 N ALA A 47 -1.890 -5.878 3.462 1.00 2.52 N ATOM 680 CA ALA A 47 -1.876 -5.373 4.841 1.00 12.44 C ATOM 681 C ALA A 47 -2.119 -6.506 5.851 1.00 34.12 C ATOM 682 O ALA A 47 -1.306 -6.744 6.748 1.00 45.31 O ATOM 683 CB ALA A 47 -2.924 -4.277 5.009 1.00 53.20 C ATOM 0 H ALA A 47 -2.573 -5.421 2.857 1.00 2.52 H new ATOM 0 HA ALA A 47 -0.889 -4.954 5.039 1.00 12.44 H new ATOM 0 HB1 ALA A 47 -2.905 -3.910 6.035 1.00 53.20 H new ATOM 0 HB2 ALA A 47 -2.705 -3.456 4.326 1.00 53.20 H new ATOM 0 HB3 ALA A 47 -3.912 -4.681 4.786 1.00 53.20 H new ATOM 689 N ASN A 48 -3.235 -7.219 5.683 1.00 41.21 N ATOM 690 CA ASN A 48 -3.570 -8.355 6.556 1.00 4.33 C ATOM 691 C ASN A 48 -2.498 -9.455 6.496 1.00 30.01 C ATOM 692 O ASN A 48 -2.274 -10.165 7.476 1.00 14.22 O ATOM 693 CB ASN A 48 -4.944 -8.934 6.186 1.00 33.05 C ATOM 694 CG ASN A 48 -6.086 -8.021 6.596 1.00 31.11 C ATOM 695 OD1 ASN A 48 -6.583 -8.095 7.717 1.00 74.04 O ATOM 696 ND2 ASN A 48 -6.526 -7.167 5.695 1.00 63.43 N ATOM 0 H ASN A 48 -3.923 -7.033 4.953 1.00 41.21 H new ATOM 0 HA ASN A 48 -3.606 -7.980 7.579 1.00 4.33 H new ATOM 0 HB2 ASN A 48 -4.986 -9.103 5.110 1.00 33.05 H new ATOM 0 HB3 ASN A 48 -5.068 -9.904 6.667 1.00 33.05 H new ATOM 0 HD21 ASN A 48 -7.301 -6.543 5.920 1.00 63.43 H new ATOM 0 HD22 ASN A 48 -6.092 -7.130 4.773 1.00 63.43 H new ATOM 703 N ALA A 49 -1.826 -9.577 5.352 1.00 43.13 N ATOM 704 CA ALA A 49 -0.747 -10.559 5.187 1.00 23.42 C ATOM 705 C ALA A 49 0.446 -10.260 6.111 1.00 23.42 C ATOM 706 O ALA A 49 1.130 -11.172 6.572 1.00 63.21 O ATOM 707 CB ALA A 49 -0.295 -10.601 3.732 1.00 35.21 C ATOM 0 H ALA A 49 -2.007 -9.010 4.524 1.00 43.13 H new ATOM 0 HA ALA A 49 -1.141 -11.535 5.469 1.00 23.42 H new ATOM 0 HB1 ALA A 49 0.505 -11.332 3.621 1.00 35.21 H new ATOM 0 HB2 ALA A 49 -1.135 -10.883 3.098 1.00 35.21 H new ATOM 0 HB3 ALA A 49 0.069 -9.617 3.435 1.00 35.21 H new ATOM 713 N HIS A 50 0.695 -8.976 6.372 1.00 31.04 N ATOM 714 CA HIS A 50 1.788 -8.556 7.264 1.00 33.35 C ATOM 715 C HIS A 50 1.259 -8.101 8.639 1.00 3.23 C ATOM 716 O HIS A 50 2.005 -7.535 9.441 1.00 42.41 O ATOM 717 CB HIS A 50 2.603 -7.429 6.605 1.00 34.11 C ATOM 718 CG HIS A 50 3.466 -7.895 5.465 1.00 62.22 C ATOM 719 ND1 HIS A 50 4.797 -7.561 5.343 1.00 12.10 N ATOM 720 CD2 HIS A 50 3.183 -8.677 4.394 1.00 41.35 C ATOM 721 CE1 HIS A 50 5.294 -8.118 4.259 1.00 10.03 C ATOM 722 NE2 HIS A 50 4.339 -8.803 3.661 1.00 24.14 N ATOM 0 H HIS A 50 0.156 -8.204 5.980 1.00 31.04 H new ATOM 0 HA HIS A 50 2.434 -9.418 7.429 1.00 33.35 H new ATOM 0 HB2 HIS A 50 1.919 -6.662 6.241 1.00 34.11 H new ATOM 0 HB3 HIS A 50 3.235 -6.960 7.360 1.00 34.11 H new ATOM 0 HD2 HIS A 50 2.226 -9.119 4.160 1.00 41.35 H new ATOM 0 HE1 HIS A 50 6.314 -8.029 3.916 1.00 10.03 H new ATOM 0 HE2 HIS A 50 4.441 -9.337 2.798 1.00 24.14 H new ATOM 731 N GLY A 51 -0.024 -8.365 8.904 1.00 14.30 N ATOM 732 CA GLY A 51 -0.630 -7.998 10.185 1.00 13.13 C ATOM 733 C GLY A 51 -0.730 -6.489 10.395 1.00 12.40 C ATOM 734 O GLY A 51 -0.314 -5.964 11.433 1.00 12.51 O ATOM 0 H GLY A 51 -0.658 -8.828 8.253 1.00 14.30 H new ATOM 0 HA2 GLY A 51 -1.628 -8.433 10.245 1.00 13.13 H new ATOM 0 HA3 GLY A 51 -0.043 -8.432 10.994 1.00 13.13 H new ATOM 738 N LEU A 52 -1.280 -5.791 9.407 1.00 73.53 N ATOM 739 CA LEU A 52 -1.398 -4.329 9.451 1.00 32.41 C ATOM 740 C LEU A 52 -2.850 -3.869 9.258 1.00 34.41 C ATOM 741 O LEU A 52 -3.602 -4.461 8.484 1.00 62.30 O ATOM 742 CB LEU A 52 -0.530 -3.704 8.353 1.00 0.43 C ATOM 743 CG LEU A 52 0.956 -4.092 8.369 1.00 34.00 C ATOM 744 CD1 LEU A 52 1.664 -3.517 7.148 1.00 71.12 C ATOM 745 CD2 LEU A 52 1.630 -3.616 9.655 1.00 74.22 C ATOM 0 H LEU A 52 -1.655 -6.214 8.558 1.00 73.53 H new ATOM 0 HA LEU A 52 -1.061 -4.003 10.435 1.00 32.41 H new ATOM 0 HB2 LEU A 52 -0.947 -3.981 7.385 1.00 0.43 H new ATOM 0 HB3 LEU A 52 -0.603 -2.619 8.433 1.00 0.43 H new ATOM 0 HG LEU A 52 1.027 -5.179 8.334 1.00 34.00 H new ATOM 0 HD11 LEU A 52 2.717 -3.799 7.171 1.00 71.12 H new ATOM 0 HD12 LEU A 52 1.203 -3.910 6.242 1.00 71.12 H new ATOM 0 HD13 LEU A 52 1.579 -2.430 7.157 1.00 71.12 H new ATOM 0 HD21 LEU A 52 2.682 -3.903 9.642 1.00 74.22 H new ATOM 0 HD22 LEU A 52 1.551 -2.531 9.727 1.00 74.22 H new ATOM 0 HD23 LEU A 52 1.139 -4.074 10.514 1.00 74.22 H new ATOM 757 N ASN A 53 -3.239 -2.806 9.959 1.00 71.21 N ATOM 758 CA ASN A 53 -4.557 -2.197 9.759 1.00 63.33 C ATOM 759 C ASN A 53 -4.584 -1.392 8.446 1.00 73.31 C ATOM 760 O ASN A 53 -3.886 -0.381 8.311 1.00 31.11 O ATOM 761 CB ASN A 53 -4.912 -1.282 10.939 1.00 12.41 C ATOM 762 CG ASN A 53 -6.347 -0.773 10.876 1.00 74.44 C ATOM 763 OD1 ASN A 53 -6.941 -0.664 9.809 1.00 71.25 O ATOM 764 ND2 ASN A 53 -6.914 -0.444 12.015 1.00 20.21 N ATOM 0 H ASN A 53 -2.665 -2.349 10.668 1.00 71.21 H new ATOM 0 HA ASN A 53 -5.296 -2.996 9.699 1.00 63.33 H new ATOM 0 HB2 ASN A 53 -4.764 -1.825 11.872 1.00 12.41 H new ATOM 0 HB3 ASN A 53 -4.229 -0.432 10.953 1.00 12.41 H new ATOM 0 HD21 ASN A 53 -7.870 -0.089 12.025 1.00 20.21 H new ATOM 0 HD22 ASN A 53 -6.398 -0.544 12.889 1.00 20.21 H new ATOM 771 N VAL A 54 -5.401 -1.837 7.491 1.00 24.20 N ATOM 772 CA VAL A 54 -5.509 -1.178 6.182 1.00 53.34 C ATOM 773 C VAL A 54 -5.887 0.314 6.311 1.00 31.04 C ATOM 774 O VAL A 54 -5.415 1.152 5.541 1.00 43.01 O ATOM 775 CB VAL A 54 -6.542 -1.904 5.271 1.00 40.10 C ATOM 776 CG1 VAL A 54 -7.942 -1.886 5.889 1.00 62.41 C ATOM 777 CG2 VAL A 54 -6.554 -1.297 3.867 1.00 54.30 C ATOM 0 H VAL A 54 -6.002 -2.655 7.597 1.00 24.20 H new ATOM 0 HA VAL A 54 -4.523 -1.239 5.722 1.00 53.34 H new ATOM 0 HB VAL A 54 -6.233 -2.946 5.186 1.00 40.10 H new ATOM 0 HG11 VAL A 54 -8.638 -2.401 5.227 1.00 62.41 H new ATOM 0 HG12 VAL A 54 -7.920 -2.390 6.855 1.00 62.41 H new ATOM 0 HG13 VAL A 54 -8.266 -0.854 6.025 1.00 62.41 H new ATOM 0 HG21 VAL A 54 -7.284 -1.822 3.250 1.00 54.30 H new ATOM 0 HG22 VAL A 54 -6.822 -0.242 3.929 1.00 54.30 H new ATOM 0 HG23 VAL A 54 -5.565 -1.394 3.420 1.00 54.30 H new ATOM 787 N GLU A 55 -6.722 0.638 7.302 1.00 31.11 N ATOM 788 CA GLU A 55 -7.167 2.022 7.528 1.00 44.52 C ATOM 789 C GLU A 55 -5.983 2.970 7.776 1.00 44.25 C ATOM 790 O GLU A 55 -5.870 4.024 7.141 1.00 33.34 O ATOM 791 CB GLU A 55 -8.133 2.080 8.723 1.00 15.25 C ATOM 792 CG GLU A 55 -9.444 1.327 8.513 1.00 1.51 C ATOM 793 CD GLU A 55 -10.353 1.383 9.734 1.00 52.43 C ATOM 794 OE1 GLU A 55 -10.899 2.469 10.023 1.00 55.10 O ATOM 795 OE2 GLU A 55 -10.524 0.345 10.408 1.00 64.13 O ATOM 0 H GLU A 55 -7.106 -0.038 7.963 1.00 31.11 H new ATOM 0 HA GLU A 55 -7.679 2.352 6.624 1.00 44.52 H new ATOM 0 HB2 GLU A 55 -7.631 1.672 9.600 1.00 15.25 H new ATOM 0 HB3 GLU A 55 -8.359 3.124 8.941 1.00 15.25 H new ATOM 0 HG2 GLU A 55 -9.968 1.749 7.655 1.00 1.51 H new ATOM 0 HG3 GLU A 55 -9.227 0.286 8.274 1.00 1.51 H new ATOM 802 N ASP A 56 -5.095 2.586 8.692 1.00 3.41 N ATOM 803 CA ASP A 56 -3.966 3.436 9.079 1.00 14.31 C ATOM 804 C ASP A 56 -3.003 3.656 7.900 1.00 74.45 C ATOM 805 O ASP A 56 -2.457 4.749 7.722 1.00 75.35 O ATOM 806 CB ASP A 56 -3.229 2.813 10.271 1.00 2.13 C ATOM 807 CG ASP A 56 -2.326 3.813 10.973 1.00 40.11 C ATOM 808 OD1 ASP A 56 -2.836 4.594 11.804 1.00 72.21 O ATOM 809 OD2 ASP A 56 -1.110 3.833 10.699 1.00 64.32 O ATOM 0 H ASP A 56 -5.134 1.692 9.181 1.00 3.41 H new ATOM 0 HA ASP A 56 -4.355 4.411 9.372 1.00 14.31 H new ATOM 0 HB2 ASP A 56 -3.957 2.422 10.982 1.00 2.13 H new ATOM 0 HB3 ASP A 56 -2.634 1.968 9.926 1.00 2.13 H new ATOM 814 N ILE A 57 -2.813 2.616 7.092 1.00 33.42 N ATOM 815 CA ILE A 57 -1.962 2.704 5.901 1.00 14.14 C ATOM 816 C ILE A 57 -2.561 3.667 4.860 1.00 5.11 C ATOM 817 O ILE A 57 -1.896 4.601 4.402 1.00 53.21 O ATOM 818 CB ILE A 57 -1.767 1.313 5.247 1.00 61.04 C ATOM 819 CG1 ILE A 57 -1.198 0.311 6.266 1.00 23.25 C ATOM 820 CG2 ILE A 57 -0.853 1.416 4.026 1.00 54.00 C ATOM 821 CD1 ILE A 57 -1.031 -1.090 5.713 1.00 0.11 C ATOM 0 H ILE A 57 -3.236 1.700 7.238 1.00 33.42 H new ATOM 0 HA ILE A 57 -0.995 3.085 6.229 1.00 14.14 H new ATOM 0 HB ILE A 57 -2.740 0.950 4.917 1.00 61.04 H new ATOM 0 HG12 ILE A 57 -0.231 0.672 6.616 1.00 23.25 H new ATOM 0 HG13 ILE A 57 -1.857 0.274 7.133 1.00 23.25 H new ATOM 0 HG21 ILE A 57 -0.728 0.429 3.581 1.00 54.00 H new ATOM 0 HG22 ILE A 57 -1.298 2.091 3.294 1.00 54.00 H new ATOM 0 HG23 ILE A 57 0.120 1.802 4.331 1.00 54.00 H new ATOM 0 HD11 ILE A 57 -0.626 -1.741 6.488 1.00 0.11 H new ATOM 0 HD12 ILE A 57 -1.999 -1.471 5.389 1.00 0.11 H new ATOM 0 HD13 ILE A 57 -0.348 -1.067 4.864 1.00 0.11 H new ATOM 833 N LEU A 58 -3.828 3.440 4.500 1.00 40.11 N ATOM 834 CA LEU A 58 -4.527 4.283 3.519 1.00 2.21 C ATOM 835 C LEU A 58 -4.502 5.764 3.926 1.00 55.15 C ATOM 836 O LEU A 58 -4.437 6.651 3.074 1.00 64.15 O ATOM 837 CB LEU A 58 -5.983 3.820 3.346 1.00 40.12 C ATOM 838 CG LEU A 58 -6.166 2.401 2.784 1.00 30.02 C ATOM 839 CD1 LEU A 58 -7.650 2.068 2.642 1.00 50.53 C ATOM 840 CD2 LEU A 58 -5.446 2.251 1.446 1.00 71.12 C ATOM 0 H LEU A 58 -4.394 2.678 4.873 1.00 40.11 H new ATOM 0 HA LEU A 58 -4.000 4.179 2.570 1.00 2.21 H new ATOM 0 HB2 LEU A 58 -6.480 3.875 4.314 1.00 40.12 H new ATOM 0 HB3 LEU A 58 -6.493 4.522 2.686 1.00 40.12 H new ATOM 0 HG LEU A 58 -5.723 1.695 3.486 1.00 30.02 H new ATOM 0 HD11 LEU A 58 -7.760 1.060 2.243 1.00 50.53 H new ATOM 0 HD12 LEU A 58 -8.131 2.126 3.618 1.00 50.53 H new ATOM 0 HD13 LEU A 58 -8.119 2.780 1.963 1.00 50.53 H new ATOM 0 HD21 LEU A 58 -5.589 1.239 1.067 1.00 71.12 H new ATOM 0 HD22 LEU A 58 -5.853 2.967 0.732 1.00 71.12 H new ATOM 0 HD23 LEU A 58 -4.381 2.440 1.583 1.00 71.12 H new ATOM 852 N ARG A 59 -4.561 6.018 5.233 1.00 34.42 N ATOM 853 CA ARG A 59 -4.484 7.381 5.769 1.00 72.45 C ATOM 854 C ARG A 59 -3.243 8.128 5.245 1.00 30.11 C ATOM 855 O ARG A 59 -3.358 9.203 4.651 1.00 64.01 O ATOM 856 CB ARG A 59 -4.465 7.338 7.306 1.00 3.10 C ATOM 857 CG ARG A 59 -4.240 8.698 7.965 1.00 73.11 C ATOM 858 CD ARG A 59 -4.166 8.582 9.484 1.00 13.13 C ATOM 859 NE ARG A 59 -3.170 7.597 9.914 1.00 33.01 N ATOM 860 CZ ARG A 59 -2.150 7.864 10.686 1.00 64.24 C ATOM 861 NH1 ARG A 59 -1.945 9.063 11.129 1.00 72.44 N ATOM 862 NH2 ARG A 59 -1.338 6.922 11.027 1.00 43.12 N ATOM 0 H ARG A 59 -4.662 5.295 5.945 1.00 34.42 H new ATOM 0 HA ARG A 59 -5.366 7.925 5.430 1.00 72.45 H new ATOM 0 HB2 ARG A 59 -5.411 6.927 7.659 1.00 3.10 H new ATOM 0 HB3 ARG A 59 -3.680 6.655 7.630 1.00 3.10 H new ATOM 0 HG2 ARG A 59 -3.316 9.137 7.588 1.00 73.11 H new ATOM 0 HG3 ARG A 59 -5.050 9.374 7.690 1.00 73.11 H new ATOM 0 HD2 ARG A 59 -3.920 9.555 9.910 1.00 13.13 H new ATOM 0 HD3 ARG A 59 -5.144 8.301 9.874 1.00 13.13 H new ATOM 0 HE ARG A 59 -3.280 6.637 9.588 1.00 33.01 H new ATOM 0 HH11 ARG A 59 -2.585 9.816 10.876 1.00 72.44 H new ATOM 0 HH12 ARG A 59 -1.144 9.254 11.731 1.00 72.44 H new ATOM 0 HH21 ARG A 59 -1.492 5.970 10.694 1.00 43.12 H new ATOM 0 HH22 ARG A 59 -0.541 7.129 11.629 1.00 43.12 H new ATOM 876 N ASP A 60 -2.063 7.544 5.451 1.00 63.35 N ATOM 877 CA ASP A 60 -0.807 8.182 5.039 1.00 45.15 C ATOM 878 C ASP A 60 -0.669 8.211 3.503 1.00 35.13 C ATOM 879 O ASP A 60 -0.107 9.153 2.935 1.00 12.42 O ATOM 880 CB ASP A 60 0.384 7.454 5.684 1.00 44.14 C ATOM 881 CG ASP A 60 1.684 8.237 5.571 1.00 44.35 C ATOM 882 OD1 ASP A 60 1.670 9.458 5.837 1.00 32.10 O ATOM 883 OD2 ASP A 60 2.724 7.639 5.235 1.00 25.23 O ATOM 0 H ASP A 60 -1.947 6.635 5.898 1.00 63.35 H new ATOM 0 HA ASP A 60 -0.817 9.216 5.383 1.00 45.15 H new ATOM 0 HB2 ASP A 60 0.166 7.271 6.736 1.00 44.14 H new ATOM 0 HB3 ASP A 60 0.509 6.480 5.210 1.00 44.14 H new ATOM 888 N LEU A 61 -1.204 7.185 2.837 1.00 20.52 N ATOM 889 CA LEU A 61 -1.193 7.121 1.368 1.00 43.31 C ATOM 890 C LEU A 61 -1.988 8.282 0.741 1.00 1.21 C ATOM 891 O LEU A 61 -1.483 8.997 -0.127 1.00 71.13 O ATOM 892 CB LEU A 61 -1.761 5.776 0.888 1.00 1.15 C ATOM 893 CG LEU A 61 -0.935 4.534 1.269 1.00 33.31 C ATOM 894 CD1 LEU A 61 -1.609 3.261 0.758 1.00 55.20 C ATOM 895 CD2 LEU A 61 0.489 4.648 0.725 1.00 14.21 C ATOM 0 H LEU A 61 -1.650 6.387 3.288 1.00 20.52 H new ATOM 0 HA LEU A 61 -0.156 7.211 1.043 1.00 43.31 H new ATOM 0 HB2 LEU A 61 -2.766 5.661 1.293 1.00 1.15 H new ATOM 0 HB3 LEU A 61 -1.857 5.808 -0.197 1.00 1.15 H new ATOM 0 HG LEU A 61 -0.882 4.478 2.356 1.00 33.31 H new ATOM 0 HD11 LEU A 61 -1.010 2.395 1.038 1.00 55.20 H new ATOM 0 HD12 LEU A 61 -2.602 3.173 1.199 1.00 55.20 H new ATOM 0 HD13 LEU A 61 -1.697 3.306 -0.328 1.00 55.20 H new ATOM 0 HD21 LEU A 61 1.057 3.761 1.004 1.00 14.21 H new ATOM 0 HD22 LEU A 61 0.458 4.732 -0.361 1.00 14.21 H new ATOM 0 HD23 LEU A 61 0.969 5.533 1.143 1.00 14.21 H new ATOM 907 N ASN A 62 -3.231 8.478 1.186 1.00 24.10 N ATOM 908 CA ASN A 62 -4.058 9.588 0.689 1.00 3.13 C ATOM 909 C ASN A 62 -3.481 10.948 1.114 1.00 50.11 C ATOM 910 O ASN A 62 -3.664 11.955 0.426 1.00 45.12 O ATOM 911 CB ASN A 62 -5.511 9.451 1.163 1.00 40.42 C ATOM 912 CG ASN A 62 -6.248 8.330 0.443 1.00 73.52 C ATOM 913 OD1 ASN A 62 -6.839 8.535 -0.614 1.00 35.31 O ATOM 914 ND2 ASN A 62 -6.228 7.139 1.003 1.00 61.11 N ATOM 0 H ASN A 62 -3.687 7.890 1.884 1.00 24.10 H new ATOM 0 HA ASN A 62 -4.047 9.540 -0.400 1.00 3.13 H new ATOM 0 HB2 ASN A 62 -5.525 9.262 2.236 1.00 40.42 H new ATOM 0 HB3 ASN A 62 -6.035 10.392 0.999 1.00 40.42 H new ATOM 0 HD21 ASN A 62 -6.711 6.358 0.559 1.00 61.11 H new ATOM 0 HD22 ASN A 62 -5.729 6.997 1.881 1.00 61.11 H new ATOM 921 N ALA A 63 -2.772 10.969 2.244 1.00 52.44 N ATOM 922 CA ALA A 63 -2.081 12.178 2.705 1.00 41.53 C ATOM 923 C ALA A 63 -1.003 12.627 1.698 1.00 21.15 C ATOM 924 O ALA A 63 -0.646 13.804 1.642 1.00 21.21 O ATOM 925 CB ALA A 63 -1.469 11.947 4.086 1.00 15.05 C ATOM 0 H ALA A 63 -2.660 10.163 2.858 1.00 52.44 H new ATOM 0 HA ALA A 63 -2.817 12.979 2.779 1.00 41.53 H new ATOM 0 HB1 ALA A 63 -0.960 12.853 4.414 1.00 15.05 H new ATOM 0 HB2 ALA A 63 -2.257 11.696 4.796 1.00 15.05 H new ATOM 0 HB3 ALA A 63 -0.753 11.127 4.034 1.00 15.05 H new ATOM 931 N LEU A 64 -0.485 11.683 0.905 1.00 63.23 N ATOM 932 CA LEU A 64 0.453 12.005 -0.182 1.00 35.11 C ATOM 933 C LEU A 64 -0.250 12.791 -1.301 1.00 3.22 C ATOM 934 O LEU A 64 0.360 13.621 -1.977 1.00 24.55 O ATOM 935 CB LEU A 64 1.064 10.721 -0.763 1.00 60.53 C ATOM 936 CG LEU A 64 1.896 9.882 0.219 1.00 55.21 C ATOM 937 CD1 LEU A 64 2.321 8.565 -0.421 1.00 63.15 C ATOM 938 CD2 LEU A 64 3.121 10.660 0.699 1.00 22.44 C ATOM 0 H LEU A 64 -0.698 10.689 0.993 1.00 63.23 H new ATOM 0 HA LEU A 64 1.247 12.624 0.236 1.00 35.11 H new ATOM 0 HB2 LEU A 64 0.258 10.099 -1.152 1.00 60.53 H new ATOM 0 HB3 LEU A 64 1.696 10.991 -1.609 1.00 60.53 H new ATOM 0 HG LEU A 64 1.271 9.660 1.084 1.00 55.21 H new ATOM 0 HD11 LEU A 64 2.909 7.987 0.292 1.00 63.15 H new ATOM 0 HD12 LEU A 64 1.436 7.997 -0.706 1.00 63.15 H new ATOM 0 HD13 LEU A 64 2.923 8.768 -1.307 1.00 63.15 H new ATOM 0 HD21 LEU A 64 3.694 10.045 1.393 1.00 22.44 H new ATOM 0 HD22 LEU A 64 3.745 10.919 -0.156 1.00 22.44 H new ATOM 0 HD23 LEU A 64 2.799 11.571 1.203 1.00 22.44 H new ATOM 950 N ALA A 65 -1.537 12.511 -1.492 1.00 53.45 N ATOM 951 CA ALA A 65 -2.344 13.208 -2.500 1.00 1.24 C ATOM 952 C ALA A 65 -2.825 14.578 -1.994 1.00 33.10 C ATOM 953 O ALA A 65 -2.977 15.524 -2.774 1.00 22.41 O ATOM 954 CB ALA A 65 -3.534 12.345 -2.904 1.00 21.21 C ATOM 0 H ALA A 65 -2.048 11.805 -0.962 1.00 53.45 H new ATOM 0 HA ALA A 65 -1.713 13.382 -3.372 1.00 1.24 H new ATOM 0 HB1 ALA A 65 -4.127 12.871 -3.652 1.00 21.21 H new ATOM 0 HB2 ALA A 65 -3.176 11.403 -3.320 1.00 21.21 H new ATOM 0 HB3 ALA A 65 -4.151 12.143 -2.028 1.00 21.21 H new