USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 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 73 THR OG1 : rot -135:sc= 0.353 USER MOD Set 1.2: A 84 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 39 LYS NZ :NH3+ -172:sc= 1.15 (180deg=0.14) USER MOD Set 2.2: A 42 THR OG1 : rot 180:sc= 0.763 USER MOD Single : A 25 MET CE :methyl -179:sc= -0.0913 (180deg=-0.0962) USER MOD Single : A 26 LYS NZ :NH3+ -169:sc=-0.00576 (180deg=-0.15) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 0.484 (180deg=0.378) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= 0.502 (180deg=0.425) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= -0.461 USER MOD Single : A 38 THR OG1 : rot 45:sc= 0.195 USER MOD Single : A 44 SER OG : rot 37:sc= 0.364 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 160:sc= -0.0165 (180deg=-0.45) USER MOD Single : A 50 SER OG : rot 121:sc= 0.422 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -176:sc= 0.516 (180deg=0.434) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 LYS NZ :NH3+ -165:sc= -0.0166 (180deg=-0.204) USER MOD Single : A 91 LYS NZ :NH3+ -123:sc= 0.0263 (180deg=-1.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.148 2.686 8.483 1.00 44.01 N ATOM 2 CA ALA A 22 -0.294 2.421 7.100 1.00 34.54 C ATOM 3 C ALA A 22 -1.611 1.628 7.110 1.00 42.01 C ATOM 4 O ALA A 22 -2.023 1.109 8.159 1.00 10.13 O ATOM 5 CB ALA A 22 0.802 1.686 6.313 1.00 15.34 C ATOM 0 HA ALA A 22 -0.476 3.371 6.597 1.00 34.54 H new ATOM 0 HB1 ALA A 22 0.457 1.500 5.296 1.00 15.34 H new ATOM 0 HB2 ALA A 22 1.703 2.299 6.284 1.00 15.34 H new ATOM 0 HB3 ALA A 22 1.025 0.737 6.800 1.00 15.34 H new ATOM 13 N GLU A 23 -2.265 1.535 5.939 1.00 33.25 N ATOM 14 CA GLU A 23 -3.558 0.837 5.795 1.00 33.53 C ATOM 15 C GLU A 23 -3.726 0.293 4.369 1.00 74.22 C ATOM 16 O GLU A 23 -3.286 0.916 3.406 1.00 14.13 O ATOM 17 CB GLU A 23 -4.730 1.788 6.149 1.00 0.02 C ATOM 18 CG GLU A 23 -4.805 3.060 5.279 1.00 62.12 C ATOM 19 CD GLU A 23 -6.001 3.948 5.633 1.00 43.51 C ATOM 20 OE1 GLU A 23 -7.122 3.666 5.159 1.00 50.41 O ATOM 21 OE2 GLU A 23 -5.836 4.919 6.401 1.00 61.02 O ATOM 0 H GLU A 23 -1.916 1.938 5.070 1.00 33.25 H new ATOM 0 HA GLU A 23 -3.570 -0.004 6.488 1.00 33.53 H new ATOM 0 HB2 GLU A 23 -5.668 1.241 6.052 1.00 0.02 H new ATOM 0 HB3 GLU A 23 -4.639 2.083 7.195 1.00 0.02 H new ATOM 0 HG2 GLU A 23 -3.885 3.632 5.399 1.00 62.12 H new ATOM 0 HG3 GLU A 23 -4.868 2.774 4.229 1.00 62.12 H new ATOM 28 N ILE A 24 -4.377 -0.870 4.255 1.00 50.24 N ATOM 29 CA ILE A 24 -4.655 -1.525 2.963 1.00 11.55 C ATOM 30 C ILE A 24 -5.882 -0.880 2.298 1.00 55.13 C ATOM 31 O ILE A 24 -6.908 -0.677 2.964 1.00 70.21 O ATOM 32 CB ILE A 24 -4.927 -3.065 3.169 1.00 73.53 C ATOM 33 CG1 ILE A 24 -3.672 -3.779 3.754 1.00 50.04 C ATOM 34 CG2 ILE A 24 -5.408 -3.759 1.864 1.00 23.41 C ATOM 35 CD1 ILE A 24 -2.474 -3.867 2.818 1.00 74.55 C ATOM 0 H ILE A 24 -4.730 -1.390 5.059 1.00 50.24 H new ATOM 0 HA ILE A 24 -3.782 -1.399 2.322 1.00 11.55 H new ATOM 0 HB ILE A 24 -5.739 -3.152 3.891 1.00 73.53 H new ATOM 0 HG12 ILE A 24 -3.366 -3.255 4.660 1.00 50.04 H new ATOM 0 HG13 ILE A 24 -3.955 -4.789 4.050 1.00 50.04 H new ATOM 0 HG21 ILE A 24 -5.582 -4.818 2.058 1.00 23.41 H new ATOM 0 HG22 ILE A 24 -6.335 -3.295 1.526 1.00 23.41 H new ATOM 0 HG23 ILE A 24 -4.646 -3.652 1.092 1.00 23.41 H new ATOM 0 HD11 ILE A 24 -1.656 -4.381 3.322 1.00 74.55 H new ATOM 0 HD12 ILE A 24 -2.753 -4.420 1.921 1.00 74.55 H new ATOM 0 HD13 ILE A 24 -2.155 -2.863 2.540 1.00 74.55 H new ATOM 47 N MET A 25 -5.766 -0.548 0.997 1.00 60.55 N ATOM 48 CA MET A 25 -6.920 -0.178 0.150 1.00 24.13 C ATOM 49 C MET A 25 -6.775 -0.799 -1.248 1.00 5.24 C ATOM 50 O MET A 25 -5.685 -1.244 -1.654 1.00 31.12 O ATOM 51 CB MET A 25 -7.125 1.374 0.033 1.00 35.12 C ATOM 52 CG MET A 25 -7.529 2.085 1.345 1.00 53.32 C ATOM 53 SD MET A 25 -8.491 3.601 1.108 1.00 22.53 S ATOM 54 CE MET A 25 -7.441 4.557 0.019 1.00 64.13 C ATOM 0 H MET A 25 -4.873 -0.528 0.504 1.00 60.55 H new ATOM 0 HA MET A 25 -7.808 -0.577 0.641 1.00 24.13 H new ATOM 0 HB2 MET A 25 -6.200 1.820 -0.333 1.00 35.12 H new ATOM 0 HB3 MET A 25 -7.891 1.568 -0.717 1.00 35.12 H new ATOM 0 HG2 MET A 25 -8.109 1.393 1.956 1.00 53.32 H new ATOM 0 HG3 MET A 25 -6.626 2.326 1.906 1.00 53.32 H new ATOM 0 HE1 MET A 25 -7.911 5.518 -0.188 1.00 64.13 H new ATOM 0 HE2 MET A 25 -6.475 4.721 0.496 1.00 64.13 H new ATOM 0 HE3 MET A 25 -7.297 4.015 -0.916 1.00 64.13 H new ATOM 64 N LYS A 26 -7.908 -0.826 -1.961 1.00 55.43 N ATOM 65 CA LYS A 26 -8.007 -1.313 -3.344 1.00 72.20 C ATOM 66 C LYS A 26 -7.486 -0.240 -4.312 1.00 3.43 C ATOM 67 O LYS A 26 -7.573 0.949 -4.003 1.00 72.12 O ATOM 68 CB LYS A 26 -9.489 -1.630 -3.666 1.00 31.41 C ATOM 69 CG LYS A 26 -10.133 -2.664 -2.717 1.00 33.34 C ATOM 70 CD LYS A 26 -11.639 -2.873 -2.990 1.00 71.44 C ATOM 71 CE LYS A 26 -12.261 -3.951 -2.083 1.00 42.10 C ATOM 72 NZ LYS A 26 -11.609 -5.277 -2.253 1.00 54.54 N ATOM 0 H LYS A 26 -8.800 -0.504 -1.586 1.00 55.43 H new ATOM 0 HA LYS A 26 -7.406 -2.215 -3.457 1.00 72.20 H new ATOM 0 HB2 LYS A 26 -10.065 -0.705 -3.623 1.00 31.41 H new ATOM 0 HB3 LYS A 26 -9.556 -2.000 -4.689 1.00 31.41 H new ATOM 0 HG2 LYS A 26 -9.614 -3.617 -2.820 1.00 33.34 H new ATOM 0 HG3 LYS A 26 -9.998 -2.337 -1.686 1.00 33.34 H new ATOM 0 HD2 LYS A 26 -12.166 -1.930 -2.841 1.00 71.44 H new ATOM 0 HD3 LYS A 26 -11.780 -3.156 -4.033 1.00 71.44 H new ATOM 0 HE2 LYS A 26 -12.178 -3.639 -1.042 1.00 42.10 H new ATOM 0 HE3 LYS A 26 -13.324 -4.040 -2.305 1.00 42.10 H new ATOM 0 HZ1 LYS A 26 -12.172 -6.005 -1.770 1.00 54.54 H new ATOM 0 HZ2 LYS A 26 -11.544 -5.505 -3.266 1.00 54.54 H new ATOM 0 HZ3 LYS A 26 -10.654 -5.249 -1.842 1.00 54.54 H new ATOM 86 N LYS A 27 -6.973 -0.673 -5.479 1.00 74.32 N ATOM 87 CA LYS A 27 -6.465 0.236 -6.528 1.00 74.21 C ATOM 88 C LYS A 27 -7.550 1.244 -6.970 1.00 1.11 C ATOM 89 O LYS A 27 -7.349 2.460 -6.877 1.00 14.34 O ATOM 90 CB LYS A 27 -5.948 -0.596 -7.734 1.00 63.13 C ATOM 91 CG LYS A 27 -5.263 0.220 -8.864 1.00 2.21 C ATOM 92 CD LYS A 27 -4.007 1.005 -8.379 1.00 3.44 C ATOM 93 CE LYS A 27 -3.191 1.625 -9.531 1.00 31.34 C ATOM 94 NZ LYS A 27 -3.947 2.648 -10.283 1.00 63.22 N ATOM 0 H LYS A 27 -6.898 -1.661 -5.723 1.00 74.32 H new ATOM 0 HA LYS A 27 -5.637 0.815 -6.119 1.00 74.21 H new ATOM 0 HB2 LYS A 27 -5.240 -1.338 -7.365 1.00 63.13 H new ATOM 0 HB3 LYS A 27 -6.788 -1.143 -8.162 1.00 63.13 H new ATOM 0 HG2 LYS A 27 -4.973 -0.457 -9.667 1.00 2.21 H new ATOM 0 HG3 LYS A 27 -5.983 0.923 -9.284 1.00 2.21 H new ATOM 0 HD2 LYS A 27 -4.322 1.797 -7.700 1.00 3.44 H new ATOM 0 HD3 LYS A 27 -3.365 0.333 -7.809 1.00 3.44 H new ATOM 0 HE2 LYS A 27 -2.284 2.074 -9.127 1.00 31.34 H new ATOM 0 HE3 LYS A 27 -2.878 0.836 -10.214 1.00 31.34 H new ATOM 0 HZ1 LYS A 27 -3.357 3.018 -11.055 1.00 63.22 H new ATOM 0 HZ2 LYS A 27 -4.808 2.221 -10.680 1.00 63.22 H new ATOM 0 HZ3 LYS A 27 -4.209 3.426 -9.644 1.00 63.22 H new ATOM 108 N THR A 28 -8.713 0.706 -7.366 1.00 24.04 N ATOM 109 CA THR A 28 -9.840 1.493 -7.901 1.00 53.13 C ATOM 110 C THR A 28 -10.317 2.565 -6.901 1.00 45.02 C ATOM 111 O THR A 28 -10.485 3.736 -7.268 1.00 41.30 O ATOM 112 CB THR A 28 -11.023 0.544 -8.286 1.00 3.23 C ATOM 113 OG1 THR A 28 -10.550 -0.451 -9.213 1.00 33.55 O ATOM 114 CG2 THR A 28 -12.224 1.294 -8.901 1.00 31.24 C ATOM 0 H THR A 28 -8.902 -0.296 -7.325 1.00 24.04 H new ATOM 0 HA THR A 28 -9.489 2.011 -8.793 1.00 53.13 H new ATOM 0 HB THR A 28 -11.377 0.080 -7.366 1.00 3.23 H new ATOM 0 HG1 THR A 28 -11.288 -1.049 -9.456 1.00 33.55 H new ATOM 0 HG21 THR A 28 -13.011 0.581 -9.147 1.00 31.24 H new ATOM 0 HG22 THR A 28 -12.604 2.022 -8.184 1.00 31.24 H new ATOM 0 HG23 THR A 28 -11.906 1.809 -9.807 1.00 31.24 H new ATOM 122 N ASP A 29 -10.486 2.164 -5.628 1.00 62.21 N ATOM 123 CA ASP A 29 -10.984 3.073 -4.579 1.00 75.42 C ATOM 124 C ASP A 29 -9.925 4.133 -4.232 1.00 0.44 C ATOM 125 O ASP A 29 -10.246 5.310 -4.061 1.00 34.45 O ATOM 126 CB ASP A 29 -11.399 2.288 -3.312 1.00 24.33 C ATOM 127 CG ASP A 29 -12.004 3.203 -2.229 1.00 52.11 C ATOM 128 OD1 ASP A 29 -13.140 3.698 -2.427 1.00 74.23 O ATOM 129 OD2 ASP A 29 -11.342 3.458 -1.197 1.00 51.13 O ATOM 0 H ASP A 29 -10.286 1.219 -5.301 1.00 62.21 H new ATOM 0 HA ASP A 29 -11.868 3.580 -4.967 1.00 75.42 H new ATOM 0 HB2 ASP A 29 -12.125 1.521 -3.584 1.00 24.33 H new ATOM 0 HB3 ASP A 29 -10.529 1.773 -2.905 1.00 24.33 H new ATOM 134 N PHE A 30 -8.664 3.689 -4.138 1.00 42.11 N ATOM 135 CA PHE A 30 -7.529 4.563 -3.820 1.00 14.11 C ATOM 136 C PHE A 30 -7.339 5.693 -4.865 1.00 32.43 C ATOM 137 O PHE A 30 -7.082 6.842 -4.486 1.00 44.40 O ATOM 138 CB PHE A 30 -6.217 3.738 -3.691 1.00 74.23 C ATOM 139 CG PHE A 30 -4.985 4.621 -3.596 1.00 33.22 C ATOM 140 CD1 PHE A 30 -4.735 5.366 -2.447 1.00 52.43 C ATOM 141 CD2 PHE A 30 -4.115 4.754 -4.678 1.00 23.40 C ATOM 142 CE1 PHE A 30 -3.660 6.212 -2.380 1.00 33.40 C ATOM 143 CE2 PHE A 30 -3.037 5.596 -4.600 1.00 12.11 C ATOM 144 CZ PHE A 30 -2.815 6.324 -3.452 1.00 21.23 C ATOM 0 H PHE A 30 -8.403 2.713 -4.281 1.00 42.11 H new ATOM 0 HA PHE A 30 -7.757 5.034 -2.864 1.00 14.11 H new ATOM 0 HB2 PHE A 30 -6.275 3.104 -2.806 1.00 74.23 H new ATOM 0 HB3 PHE A 30 -6.121 3.076 -4.552 1.00 74.23 H new ATOM 0 HD1 PHE A 30 -5.397 5.276 -1.598 1.00 52.43 H new ATOM 0 HD2 PHE A 30 -4.292 4.190 -5.582 1.00 23.40 H new ATOM 0 HE1 PHE A 30 -3.479 6.789 -1.485 1.00 33.40 H new ATOM 0 HE2 PHE A 30 -2.362 5.689 -5.438 1.00 12.11 H new ATOM 0 HZ PHE A 30 -1.966 6.990 -3.397 1.00 21.23 H new ATOM 154 N ASP A 31 -7.446 5.351 -6.165 1.00 24.40 N ATOM 155 CA ASP A 31 -7.114 6.287 -7.276 1.00 44.23 C ATOM 156 C ASP A 31 -7.863 7.631 -7.195 1.00 2.31 C ATOM 157 O ASP A 31 -7.331 8.662 -7.625 1.00 31.24 O ATOM 158 CB ASP A 31 -7.321 5.620 -8.660 1.00 30.22 C ATOM 159 CG ASP A 31 -6.327 4.473 -8.936 1.00 2.24 C ATOM 160 OD1 ASP A 31 -5.199 4.490 -8.380 1.00 70.14 O ATOM 161 OD2 ASP A 31 -6.657 3.553 -9.717 1.00 2.21 O ATOM 0 H ASP A 31 -7.760 4.433 -6.479 1.00 24.40 H new ATOM 0 HA ASP A 31 -6.056 6.521 -7.157 1.00 44.23 H new ATOM 0 HB2 ASP A 31 -8.338 5.233 -8.721 1.00 30.22 H new ATOM 0 HB3 ASP A 31 -7.220 6.375 -9.439 1.00 30.22 H new ATOM 166 N LYS A 32 -9.053 7.602 -6.570 1.00 75.33 N ATOM 167 CA LYS A 32 -9.902 8.795 -6.323 1.00 54.40 C ATOM 168 C LYS A 32 -9.119 9.931 -5.618 1.00 12.33 C ATOM 169 O LYS A 32 -9.337 11.118 -5.891 1.00 34.31 O ATOM 170 CB LYS A 32 -11.112 8.394 -5.436 1.00 23.42 C ATOM 171 CG LYS A 32 -11.986 7.257 -6.018 1.00 64.45 C ATOM 172 CD LYS A 32 -13.075 6.769 -5.030 1.00 23.12 C ATOM 173 CE LYS A 32 -13.878 5.569 -5.565 1.00 20.22 C ATOM 174 NZ LYS A 32 -14.840 5.070 -4.550 1.00 43.51 N ATOM 0 H LYS A 32 -9.464 6.739 -6.214 1.00 75.33 H new ATOM 0 HA LYS A 32 -10.238 9.165 -7.292 1.00 54.40 H new ATOM 0 HB2 LYS A 32 -10.743 8.087 -4.458 1.00 23.42 H new ATOM 0 HB3 LYS A 32 -11.738 9.272 -5.279 1.00 23.42 H new ATOM 0 HG2 LYS A 32 -12.463 7.605 -6.934 1.00 64.45 H new ATOM 0 HG3 LYS A 32 -11.347 6.417 -6.290 1.00 64.45 H new ATOM 0 HD2 LYS A 32 -12.604 6.493 -4.086 1.00 23.12 H new ATOM 0 HD3 LYS A 32 -13.759 7.591 -4.817 1.00 23.12 H new ATOM 0 HE2 LYS A 32 -14.416 5.861 -6.467 1.00 20.22 H new ATOM 0 HE3 LYS A 32 -13.195 4.768 -5.847 1.00 20.22 H new ATOM 0 HZ1 LYS A 32 -15.502 4.404 -4.997 1.00 43.51 H new ATOM 0 HZ2 LYS A 32 -14.322 4.585 -3.789 1.00 43.51 H new ATOM 0 HZ3 LYS A 32 -15.371 5.871 -4.152 1.00 43.51 H new ATOM 188 N VAL A 33 -8.225 9.537 -4.689 1.00 61.53 N ATOM 189 CA VAL A 33 -7.398 10.472 -3.892 1.00 23.21 C ATOM 190 C VAL A 33 -5.911 10.418 -4.305 1.00 55.53 C ATOM 191 O VAL A 33 -5.085 11.149 -3.733 1.00 23.02 O ATOM 192 CB VAL A 33 -7.532 10.165 -2.349 1.00 32.44 C ATOM 193 CG1 VAL A 33 -9.001 10.322 -1.871 1.00 71.31 C ATOM 194 CG2 VAL A 33 -6.981 8.756 -1.994 1.00 74.52 C ATOM 0 H VAL A 33 -8.054 8.556 -4.468 1.00 61.53 H new ATOM 0 HA VAL A 33 -7.771 11.476 -4.092 1.00 23.21 H new ATOM 0 HB VAL A 33 -6.924 10.899 -1.820 1.00 32.44 H new ATOM 0 HG11 VAL A 33 -9.062 10.104 -0.805 1.00 71.31 H new ATOM 0 HG12 VAL A 33 -9.335 11.343 -2.052 1.00 71.31 H new ATOM 0 HG13 VAL A 33 -9.638 9.629 -2.420 1.00 71.31 H new ATOM 0 HG21 VAL A 33 -7.091 8.582 -0.924 1.00 74.52 H new ATOM 0 HG22 VAL A 33 -7.539 7.998 -2.544 1.00 74.52 H new ATOM 0 HG23 VAL A 33 -5.927 8.699 -2.265 1.00 74.52 H new ATOM 204 N ALA A 34 -5.578 9.588 -5.329 1.00 1.45 N ATOM 205 CA ALA A 34 -4.165 9.355 -5.744 1.00 73.04 C ATOM 206 C ALA A 34 -3.489 10.651 -6.240 1.00 4.13 C ATOM 207 O ALA A 34 -2.260 10.773 -6.191 1.00 50.24 O ATOM 208 CB ALA A 34 -4.086 8.268 -6.826 1.00 74.41 C ATOM 0 H ALA A 34 -6.263 9.071 -5.880 1.00 1.45 H new ATOM 0 HA ALA A 34 -3.624 9.015 -4.861 1.00 73.04 H new ATOM 0 HB1 ALA A 34 -3.046 8.115 -7.113 1.00 74.41 H new ATOM 0 HB2 ALA A 34 -4.495 7.336 -6.436 1.00 74.41 H new ATOM 0 HB3 ALA A 34 -4.661 8.580 -7.698 1.00 74.41 H new ATOM 214 N SER A 35 -4.322 11.606 -6.683 1.00 55.53 N ATOM 215 CA SER A 35 -3.892 12.934 -7.152 1.00 74.22 C ATOM 216 C SER A 35 -3.115 13.715 -6.064 1.00 22.42 C ATOM 217 O SER A 35 -2.293 14.574 -6.384 1.00 11.04 O ATOM 218 CB SER A 35 -5.134 13.722 -7.606 1.00 71.14 C ATOM 219 OG SER A 35 -5.886 12.973 -8.552 1.00 0.00 O ATOM 0 H SER A 35 -5.333 11.475 -6.726 1.00 55.53 H new ATOM 0 HA SER A 35 -3.205 12.802 -7.988 1.00 74.22 H new ATOM 0 HB2 SER A 35 -5.757 13.957 -6.743 1.00 71.14 H new ATOM 0 HB3 SER A 35 -4.828 14.671 -8.047 1.00 71.14 H new ATOM 0 HG SER A 35 -6.672 13.489 -8.827 1.00 0.00 H new ATOM 225 N GLU A 36 -3.382 13.404 -4.777 1.00 65.24 N ATOM 226 CA GLU A 36 -2.673 14.014 -3.637 1.00 50.31 C ATOM 227 C GLU A 36 -1.876 12.970 -2.855 1.00 5.43 C ATOM 228 O GLU A 36 -1.625 13.134 -1.658 1.00 14.35 O ATOM 229 CB GLU A 36 -3.675 14.777 -2.730 1.00 23.23 C ATOM 230 CG GLU A 36 -4.137 16.116 -3.332 1.00 13.52 C ATOM 231 CD GLU A 36 -2.948 17.060 -3.640 1.00 35.44 C ATOM 232 OE1 GLU A 36 -2.332 17.584 -2.685 1.00 33.42 O ATOM 233 OE2 GLU A 36 -2.600 17.258 -4.825 1.00 13.20 O ATOM 0 H GLU A 36 -4.093 12.726 -4.502 1.00 65.24 H new ATOM 0 HA GLU A 36 -1.952 14.735 -4.022 1.00 50.31 H new ATOM 0 HB2 GLU A 36 -4.546 14.147 -2.551 1.00 23.23 H new ATOM 0 HB3 GLU A 36 -3.211 14.962 -1.761 1.00 23.23 H new ATOM 0 HG2 GLU A 36 -4.696 15.927 -4.249 1.00 13.52 H new ATOM 0 HG3 GLU A 36 -4.819 16.608 -2.639 1.00 13.52 H new ATOM 240 N TYR A 37 -1.452 11.905 -3.546 1.00 43.24 N ATOM 241 CA TYR A 37 -0.536 10.894 -2.987 1.00 2.14 C ATOM 242 C TYR A 37 0.650 10.702 -3.940 1.00 33.11 C ATOM 243 O TYR A 37 0.506 10.811 -5.162 1.00 13.22 O ATOM 244 CB TYR A 37 -1.274 9.551 -2.718 1.00 22.32 C ATOM 245 CG TYR A 37 -2.112 9.543 -1.418 1.00 44.34 C ATOM 246 CD1 TYR A 37 -3.200 10.403 -1.251 1.00 15.20 C ATOM 247 CD2 TYR A 37 -1.805 8.682 -0.360 1.00 41.34 C ATOM 248 CE1 TYR A 37 -3.937 10.412 -0.087 1.00 1.02 C ATOM 249 CE2 TYR A 37 -2.547 8.687 0.803 1.00 14.11 C ATOM 250 CZ TYR A 37 -3.609 9.548 0.934 1.00 72.31 C ATOM 251 OH TYR A 37 -4.350 9.549 2.098 1.00 64.31 O ATOM 0 H TYR A 37 -1.732 11.717 -4.509 1.00 43.24 H new ATOM 0 HA TYR A 37 -0.162 11.246 -2.026 1.00 2.14 H new ATOM 0 HB2 TYR A 37 -1.929 9.333 -3.562 1.00 22.32 H new ATOM 0 HB3 TYR A 37 -0.539 8.748 -2.669 1.00 22.32 H new ATOM 0 HD1 TYR A 37 -3.469 11.076 -2.052 1.00 15.20 H new ATOM 0 HD2 TYR A 37 -0.972 8.001 -0.455 1.00 41.34 H new ATOM 0 HE1 TYR A 37 -4.768 11.093 0.024 1.00 1.02 H new ATOM 0 HE2 TYR A 37 -2.293 8.015 1.609 1.00 14.11 H new ATOM 0 HH TYR A 37 -3.989 8.880 2.716 1.00 64.31 H new ATOM 261 N THR A 38 1.821 10.420 -3.360 1.00 63.22 N ATOM 262 CA THR A 38 3.079 10.253 -4.091 1.00 62.13 C ATOM 263 C THR A 38 3.526 8.795 -3.976 1.00 13.02 C ATOM 264 O THR A 38 3.705 8.284 -2.864 1.00 22.42 O ATOM 265 CB THR A 38 4.194 11.201 -3.518 1.00 62.35 C ATOM 266 OG1 THR A 38 4.296 11.053 -2.089 1.00 71.01 O ATOM 267 CG2 THR A 38 3.935 12.679 -3.864 1.00 31.33 C ATOM 0 H THR A 38 1.922 10.300 -2.352 1.00 63.22 H new ATOM 0 HA THR A 38 2.920 10.516 -5.137 1.00 62.13 H new ATOM 0 HB THR A 38 5.133 10.906 -3.987 1.00 62.35 H new ATOM 0 HG1 THR A 38 4.284 10.101 -1.857 1.00 71.01 H new ATOM 0 HG21 THR A 38 4.732 13.295 -3.447 1.00 31.33 H new ATOM 0 HG22 THR A 38 3.911 12.800 -4.947 1.00 31.33 H new ATOM 0 HG23 THR A 38 2.978 12.989 -3.443 1.00 31.33 H new ATOM 275 N LYS A 39 3.667 8.122 -5.124 1.00 3.31 N ATOM 276 CA LYS A 39 4.131 6.734 -5.171 1.00 34.52 C ATOM 277 C LYS A 39 5.610 6.698 -4.803 1.00 51.52 C ATOM 278 O LYS A 39 6.452 7.192 -5.563 1.00 42.11 O ATOM 279 CB LYS A 39 3.913 6.138 -6.580 1.00 24.14 C ATOM 280 CG LYS A 39 4.085 4.610 -6.635 1.00 34.54 C ATOM 281 CD LYS A 39 4.013 4.053 -8.071 1.00 33.50 C ATOM 282 CE LYS A 39 4.020 2.528 -8.091 1.00 53.12 C ATOM 283 NZ LYS A 39 5.156 1.942 -7.338 1.00 62.43 N ATOM 0 H LYS A 39 3.464 8.522 -6.040 1.00 3.31 H new ATOM 0 HA LYS A 39 3.561 6.135 -4.461 1.00 34.52 H new ATOM 0 HB2 LYS A 39 2.911 6.395 -6.923 1.00 24.14 H new ATOM 0 HB3 LYS A 39 4.616 6.600 -7.274 1.00 24.14 H new ATOM 0 HG2 LYS A 39 5.044 4.341 -6.193 1.00 34.54 H new ATOM 0 HG3 LYS A 39 3.311 4.140 -6.028 1.00 34.54 H new ATOM 0 HD2 LYS A 39 3.108 4.418 -8.557 1.00 33.50 H new ATOM 0 HD3 LYS A 39 4.858 4.427 -8.648 1.00 33.50 H new ATOM 0 HE2 LYS A 39 3.084 2.161 -7.670 1.00 53.12 H new ATOM 0 HE3 LYS A 39 4.061 2.184 -9.125 1.00 53.12 H new ATOM 0 HZ1 LYS A 39 5.186 0.915 -7.499 1.00 62.43 H new ATOM 0 HZ2 LYS A 39 6.046 2.370 -7.664 1.00 62.43 H new ATOM 0 HZ3 LYS A 39 5.033 2.130 -6.323 1.00 62.43 H new ATOM 297 N ILE A 40 5.925 6.145 -3.628 1.00 24.50 N ATOM 298 CA ILE A 40 7.303 6.147 -3.113 1.00 52.42 C ATOM 299 C ILE A 40 8.005 4.814 -3.411 1.00 34.05 C ATOM 300 O ILE A 40 9.237 4.766 -3.446 1.00 74.14 O ATOM 301 CB ILE A 40 7.361 6.507 -1.577 1.00 52.33 C ATOM 302 CG1 ILE A 40 6.471 5.549 -0.723 1.00 43.55 C ATOM 303 CG2 ILE A 40 6.955 7.991 -1.352 1.00 45.32 C ATOM 304 CD1 ILE A 40 6.517 5.802 0.778 1.00 72.25 C ATOM 0 H ILE A 40 5.248 5.691 -3.015 1.00 24.50 H new ATOM 0 HA ILE A 40 7.846 6.933 -3.638 1.00 52.42 H new ATOM 0 HB ILE A 40 8.390 6.373 -1.243 1.00 52.33 H new ATOM 0 HG12 ILE A 40 5.438 5.638 -1.061 1.00 43.55 H new ATOM 0 HG13 ILE A 40 6.781 4.522 -0.914 1.00 43.55 H new ATOM 0 HG21 ILE A 40 7.000 8.223 -0.288 1.00 45.32 H new ATOM 0 HG22 ILE A 40 7.640 8.642 -1.895 1.00 45.32 H new ATOM 0 HG23 ILE A 40 5.940 8.149 -1.715 1.00 45.32 H new ATOM 0 HD11 ILE A 40 5.868 5.089 1.287 1.00 72.25 H new ATOM 0 HD12 ILE A 40 7.540 5.682 1.136 1.00 72.25 H new ATOM 0 HD13 ILE A 40 6.176 6.816 0.987 1.00 72.25 H new ATOM 316 N GLY A 41 7.219 3.744 -3.662 1.00 73.15 N ATOM 317 CA GLY A 41 7.782 2.429 -3.985 1.00 54.02 C ATOM 318 C GLY A 41 6.731 1.366 -4.245 1.00 23.51 C ATOM 319 O GLY A 41 5.527 1.664 -4.324 1.00 63.45 O ATOM 0 H GLY A 41 6.200 3.772 -3.646 1.00 73.15 H new ATOM 0 HA2 GLY A 41 8.419 2.522 -4.865 1.00 54.02 H new ATOM 0 HA3 GLY A 41 8.420 2.104 -3.163 1.00 54.02 H new ATOM 323 N THR A 42 7.205 0.127 -4.436 1.00 52.14 N ATOM 324 CA THR A 42 6.370 -1.080 -4.485 1.00 23.30 C ATOM 325 C THR A 42 6.974 -2.122 -3.536 1.00 71.24 C ATOM 326 O THR A 42 8.196 -2.325 -3.535 1.00 41.13 O ATOM 327 CB THR A 42 6.296 -1.697 -5.927 1.00 21.40 C ATOM 328 OG1 THR A 42 6.013 -0.667 -6.886 1.00 40.15 O ATOM 329 CG2 THR A 42 5.208 -2.794 -6.021 1.00 43.11 C ATOM 0 H THR A 42 8.198 -0.067 -4.563 1.00 52.14 H new ATOM 0 HA THR A 42 5.358 -0.803 -4.191 1.00 23.30 H new ATOM 0 HB THR A 42 7.263 -2.152 -6.142 1.00 21.40 H new ATOM 0 HG1 THR A 42 5.970 -1.058 -7.783 1.00 40.15 H new ATOM 0 HG21 THR A 42 5.185 -3.198 -7.033 1.00 43.11 H new ATOM 0 HG22 THR A 42 5.435 -3.593 -5.316 1.00 43.11 H new ATOM 0 HG23 THR A 42 4.236 -2.364 -5.780 1.00 43.11 H new ATOM 337 N ILE A 43 6.125 -2.769 -2.724 1.00 33.03 N ATOM 338 CA ILE A 43 6.529 -3.893 -1.856 1.00 23.52 C ATOM 339 C ILE A 43 5.741 -5.150 -2.262 1.00 14.23 C ATOM 340 O ILE A 43 4.691 -5.047 -2.919 1.00 53.23 O ATOM 341 CB ILE A 43 6.310 -3.566 -0.330 1.00 31.44 C ATOM 342 CG1 ILE A 43 4.816 -3.210 -0.051 1.00 71.13 C ATOM 343 CG2 ILE A 43 7.260 -2.425 0.142 1.00 34.03 C ATOM 344 CD1 ILE A 43 4.506 -2.878 1.391 1.00 24.14 C ATOM 0 H ILE A 43 5.136 -2.530 -2.648 1.00 33.03 H new ATOM 0 HA ILE A 43 7.596 -4.068 -1.990 1.00 23.52 H new ATOM 0 HB ILE A 43 6.557 -4.458 0.246 1.00 31.44 H new ATOM 0 HG12 ILE A 43 4.536 -2.360 -0.674 1.00 71.13 H new ATOM 0 HG13 ILE A 43 4.193 -4.050 -0.359 1.00 71.13 H new ATOM 0 HG21 ILE A 43 7.087 -2.221 1.199 1.00 34.03 H new ATOM 0 HG22 ILE A 43 8.296 -2.731 -0.003 1.00 34.03 H new ATOM 0 HG23 ILE A 43 7.063 -1.524 -0.439 1.00 34.03 H new ATOM 0 HD11 ILE A 43 3.446 -2.644 1.491 1.00 24.14 H new ATOM 0 HD12 ILE A 43 4.750 -3.733 2.022 1.00 24.14 H new ATOM 0 HD13 ILE A 43 5.099 -2.018 1.702 1.00 24.14 H new ATOM 356 N SER A 44 6.258 -6.331 -1.890 1.00 30.23 N ATOM 357 CA SER A 44 5.646 -7.613 -2.268 1.00 45.23 C ATOM 358 C SER A 44 6.057 -8.735 -1.310 1.00 31.15 C ATOM 359 O SER A 44 7.209 -8.799 -0.863 1.00 22.15 O ATOM 360 CB SER A 44 6.028 -7.993 -3.716 1.00 44.21 C ATOM 361 OG SER A 44 5.405 -9.204 -4.139 1.00 74.41 O ATOM 0 H SER A 44 7.102 -6.424 -1.325 1.00 30.23 H new ATOM 0 HA SER A 44 4.565 -7.489 -2.205 1.00 45.23 H new ATOM 0 HB2 SER A 44 5.741 -7.185 -4.389 1.00 44.21 H new ATOM 0 HB3 SER A 44 7.110 -8.099 -3.788 1.00 44.21 H new ATOM 0 HG SER A 44 4.497 -9.250 -3.773 1.00 74.41 H new ATOM 367 N THR A 45 5.098 -9.624 -1.013 1.00 72.33 N ATOM 368 CA THR A 45 5.340 -10.848 -0.245 1.00 12.31 C ATOM 369 C THR A 45 6.113 -11.867 -1.113 1.00 4.31 C ATOM 370 O THR A 45 5.996 -11.837 -2.350 1.00 22.11 O ATOM 371 CB THR A 45 3.981 -11.460 0.235 1.00 71.01 C ATOM 372 OG1 THR A 45 3.120 -11.709 -0.895 1.00 4.32 O ATOM 373 CG2 THR A 45 3.249 -10.527 1.224 1.00 64.41 C ATOM 0 H THR A 45 4.127 -9.510 -1.302 1.00 72.33 H new ATOM 0 HA THR A 45 5.940 -10.606 0.632 1.00 12.31 H new ATOM 0 HB THR A 45 4.212 -12.395 0.746 1.00 71.01 H new ATOM 0 HG1 THR A 45 2.274 -12.093 -0.583 1.00 4.32 H new ATOM 0 HG21 THR A 45 2.311 -10.988 1.533 1.00 64.41 H new ATOM 0 HG22 THR A 45 3.877 -10.360 2.099 1.00 64.41 H new ATOM 0 HG23 THR A 45 3.042 -9.573 0.739 1.00 64.41 H new ATOM 381 N THR A 46 6.909 -12.749 -0.475 1.00 74.14 N ATOM 382 CA THR A 46 7.663 -13.792 -1.187 1.00 73.21 C ATOM 383 C THR A 46 6.693 -14.908 -1.631 1.00 1.14 C ATOM 384 O THR A 46 6.504 -15.917 -0.936 1.00 72.40 O ATOM 385 CB THR A 46 8.828 -14.359 -0.310 1.00 32.25 C ATOM 386 OG1 THR A 46 9.627 -13.266 0.177 1.00 13.33 O ATOM 387 CG2 THR A 46 9.726 -15.346 -1.093 1.00 15.22 C ATOM 0 H THR A 46 7.044 -12.756 0.536 1.00 74.14 H new ATOM 0 HA THR A 46 8.126 -13.353 -2.071 1.00 73.21 H new ATOM 0 HB THR A 46 8.383 -14.910 0.519 1.00 32.25 H new ATOM 0 HG1 THR A 46 10.358 -13.615 0.729 1.00 13.33 H new ATOM 0 HG21 THR A 46 10.519 -15.712 -0.441 1.00 15.22 H new ATOM 0 HG22 THR A 46 9.126 -16.187 -1.441 1.00 15.22 H new ATOM 0 HG23 THR A 46 10.166 -14.836 -1.950 1.00 15.22 H new ATOM 395 N GLY A 47 6.017 -14.647 -2.764 1.00 41.11 N ATOM 396 CA GLY A 47 5.078 -15.585 -3.354 1.00 25.01 C ATOM 397 C GLY A 47 3.795 -15.750 -2.547 1.00 32.32 C ATOM 398 O GLY A 47 3.032 -14.790 -2.380 1.00 64.34 O ATOM 0 H GLY A 47 6.115 -13.777 -3.287 1.00 41.11 H new ATOM 0 HA2 GLY A 47 4.825 -15.249 -4.360 1.00 25.01 H new ATOM 0 HA3 GLY A 47 5.562 -16.556 -3.455 1.00 25.01 H new ATOM 402 N GLU A 48 3.582 -16.965 -2.022 1.00 15.22 N ATOM 403 CA GLU A 48 2.334 -17.359 -1.358 1.00 71.01 C ATOM 404 C GLU A 48 2.389 -17.088 0.160 1.00 43.31 C ATOM 405 O GLU A 48 3.465 -17.168 0.773 1.00 74.24 O ATOM 406 CB GLU A 48 2.063 -18.865 -1.613 1.00 23.42 C ATOM 407 CG GLU A 48 3.113 -19.830 -1.004 1.00 13.14 C ATOM 408 CD GLU A 48 2.755 -21.316 -1.180 1.00 21.42 C ATOM 409 OE1 GLU A 48 1.810 -21.786 -0.503 1.00 23.33 O ATOM 410 OE2 GLU A 48 3.403 -22.019 -1.986 1.00 53.41 O ATOM 0 H GLU A 48 4.280 -17.709 -2.047 1.00 15.22 H new ATOM 0 HA GLU A 48 1.525 -16.760 -1.775 1.00 71.01 H new ATOM 0 HB2 GLU A 48 1.082 -19.116 -1.209 1.00 23.42 H new ATOM 0 HB3 GLU A 48 2.017 -19.034 -2.689 1.00 23.42 H new ATOM 0 HG2 GLU A 48 4.081 -19.640 -1.467 1.00 13.14 H new ATOM 0 HG3 GLU A 48 3.220 -19.614 0.059 1.00 13.14 H new ATOM 417 N MET A 49 1.211 -16.759 0.730 1.00 5.22 N ATOM 418 CA MET A 49 0.958 -16.697 2.189 1.00 71.34 C ATOM 419 C MET A 49 -0.537 -16.417 2.444 1.00 74.14 C ATOM 420 O MET A 49 -1.297 -16.144 1.499 1.00 41.15 O ATOM 421 CB MET A 49 1.837 -15.639 2.924 1.00 50.04 C ATOM 422 CG MET A 49 1.617 -14.181 2.512 1.00 0.13 C ATOM 423 SD MET A 49 2.398 -13.018 3.662 1.00 21.04 S ATOM 424 CE MET A 49 4.114 -13.538 3.628 1.00 65.10 C ATOM 0 H MET A 49 0.387 -16.523 0.177 1.00 5.22 H new ATOM 0 HA MET A 49 1.237 -17.667 2.601 1.00 71.34 H new ATOM 0 HB2 MET A 49 1.654 -15.725 3.995 1.00 50.04 H new ATOM 0 HB3 MET A 49 2.885 -15.888 2.759 1.00 50.04 H new ATOM 0 HG2 MET A 49 2.018 -14.024 1.511 1.00 0.13 H new ATOM 0 HG3 MET A 49 0.547 -13.977 2.462 1.00 0.13 H new ATOM 0 HE1 MET A 49 4.747 -12.726 3.986 1.00 65.10 H new ATOM 0 HE2 MET A 49 4.243 -14.409 4.270 1.00 65.10 H new ATOM 0 HE3 MET A 49 4.396 -13.795 2.607 1.00 65.10 H new ATOM 434 N SER A 50 -0.949 -16.496 3.722 1.00 4.24 N ATOM 435 CA SER A 50 -2.318 -16.172 4.153 1.00 32.43 C ATOM 436 C SER A 50 -2.554 -14.644 4.010 1.00 72.02 C ATOM 437 O SER A 50 -1.751 -13.859 4.527 1.00 15.41 O ATOM 438 CB SER A 50 -2.529 -16.657 5.609 1.00 1.32 C ATOM 439 OG SER A 50 -1.476 -16.223 6.454 1.00 15.24 O ATOM 0 H SER A 50 -0.339 -16.787 4.486 1.00 4.24 H new ATOM 0 HA SER A 50 -3.046 -16.683 3.524 1.00 32.43 H new ATOM 0 HB2 SER A 50 -3.480 -16.280 5.986 1.00 1.32 H new ATOM 0 HB3 SER A 50 -2.588 -17.745 5.627 1.00 1.32 H new ATOM 0 HG SER A 50 -1.843 -15.674 7.178 1.00 15.24 H new ATOM 445 N PRO A 51 -3.664 -14.208 3.315 1.00 5.23 N ATOM 446 CA PRO A 51 -3.886 -12.788 2.895 1.00 45.02 C ATOM 447 C PRO A 51 -3.951 -11.784 4.064 1.00 74.10 C ATOM 448 O PRO A 51 -3.648 -10.610 3.878 1.00 13.30 O ATOM 449 CB PRO A 51 -5.240 -12.847 2.130 1.00 22.54 C ATOM 450 CG PRO A 51 -5.909 -14.063 2.676 1.00 74.24 C ATOM 451 CD PRO A 51 -4.804 -15.064 2.884 1.00 60.31 C ATOM 0 HA PRO A 51 -3.051 -12.422 2.297 1.00 45.02 H new ATOM 0 HB2 PRO A 51 -5.836 -11.951 2.304 1.00 22.54 H new ATOM 0 HB3 PRO A 51 -5.087 -12.924 1.054 1.00 22.54 H new ATOM 0 HG2 PRO A 51 -6.422 -13.843 3.612 1.00 74.24 H new ATOM 0 HG3 PRO A 51 -6.660 -14.444 1.983 1.00 74.24 H new ATOM 0 HD2 PRO A 51 -5.064 -15.803 3.642 1.00 60.31 H new ATOM 0 HD3 PRO A 51 -4.576 -15.612 1.969 1.00 60.31 H new ATOM 459 N LEU A 52 -4.340 -12.246 5.265 1.00 4.22 N ATOM 460 CA LEU A 52 -4.423 -11.369 6.453 1.00 15.54 C ATOM 461 C LEU A 52 -3.009 -11.017 6.936 1.00 74.51 C ATOM 462 O LEU A 52 -2.695 -9.843 7.123 1.00 54.04 O ATOM 463 CB LEU A 52 -5.258 -12.006 7.605 1.00 63.22 C ATOM 464 CG LEU A 52 -6.789 -12.216 7.339 1.00 53.12 C ATOM 465 CD1 LEU A 52 -7.465 -10.929 6.814 1.00 63.12 C ATOM 466 CD2 LEU A 52 -7.053 -13.414 6.409 1.00 31.43 C ATOM 0 H LEU A 52 -4.601 -13.216 5.442 1.00 4.22 H new ATOM 0 HA LEU A 52 -4.944 -10.458 6.158 1.00 15.54 H new ATOM 0 HB2 LEU A 52 -4.820 -12.974 7.846 1.00 63.22 H new ATOM 0 HB3 LEU A 52 -5.150 -11.378 8.489 1.00 63.22 H new ATOM 0 HG LEU A 52 -7.246 -12.450 8.301 1.00 53.12 H new ATOM 0 HD11 LEU A 52 -8.525 -11.118 6.643 1.00 63.12 H new ATOM 0 HD12 LEU A 52 -7.353 -10.133 7.550 1.00 63.12 H new ATOM 0 HD13 LEU A 52 -6.995 -10.627 5.878 1.00 63.12 H new ATOM 0 HD21 LEU A 52 -8.126 -13.523 6.252 1.00 31.43 H new ATOM 0 HD22 LEU A 52 -6.561 -13.246 5.451 1.00 31.43 H new ATOM 0 HD23 LEU A 52 -6.659 -14.322 6.865 1.00 31.43 H new ATOM 478 N ASP A 53 -2.154 -12.044 7.080 1.00 4.44 N ATOM 479 CA ASP A 53 -0.734 -11.858 7.444 1.00 42.22 C ATOM 480 C ASP A 53 0.008 -11.088 6.349 1.00 63.42 C ATOM 481 O ASP A 53 0.913 -10.327 6.651 1.00 74.32 O ATOM 482 CB ASP A 53 -0.043 -13.218 7.689 1.00 23.34 C ATOM 483 CG ASP A 53 -0.606 -13.961 8.905 1.00 44.12 C ATOM 484 OD1 ASP A 53 -1.749 -14.463 8.819 1.00 13.04 O ATOM 485 OD2 ASP A 53 0.088 -14.044 9.946 1.00 15.23 O ATOM 0 H ASP A 53 -2.422 -13.019 6.949 1.00 4.44 H new ATOM 0 HA ASP A 53 -0.701 -11.280 8.367 1.00 42.22 H new ATOM 0 HB2 ASP A 53 -0.157 -13.843 6.803 1.00 23.34 H new ATOM 0 HB3 ASP A 53 1.026 -13.057 7.830 1.00 23.34 H new ATOM 490 N ALA A 54 -0.392 -11.316 5.081 1.00 22.13 N ATOM 491 CA ALA A 54 0.129 -10.571 3.920 1.00 14.03 C ATOM 492 C ALA A 54 -0.172 -9.075 4.064 1.00 75.05 C ATOM 493 O ALA A 54 0.713 -8.247 3.917 1.00 12.44 O ATOM 494 CB ALA A 54 -0.469 -11.119 2.610 1.00 15.05 C ATOM 0 H ALA A 54 -1.086 -12.022 4.835 1.00 22.13 H new ATOM 0 HA ALA A 54 1.210 -10.704 3.884 1.00 14.03 H new ATOM 0 HB1 ALA A 54 -0.072 -10.556 1.765 1.00 15.05 H new ATOM 0 HB2 ALA A 54 -0.205 -12.171 2.501 1.00 15.05 H new ATOM 0 HB3 ALA A 54 -1.554 -11.018 2.635 1.00 15.05 H new ATOM 500 N ARG A 55 -1.430 -8.759 4.405 1.00 32.34 N ATOM 501 CA ARG A 55 -1.894 -7.374 4.589 1.00 2.32 C ATOM 502 C ARG A 55 -1.166 -6.688 5.755 1.00 63.13 C ATOM 503 O ARG A 55 -0.783 -5.531 5.640 1.00 73.22 O ATOM 504 CB ARG A 55 -3.427 -7.342 4.821 1.00 42.42 C ATOM 505 CG ARG A 55 -4.275 -7.573 3.550 1.00 13.23 C ATOM 506 CD ARG A 55 -5.783 -7.547 3.839 1.00 33.22 C ATOM 507 NE ARG A 55 -6.201 -6.285 4.489 1.00 22.54 N ATOM 508 CZ ARG A 55 -7.454 -5.826 4.572 1.00 0.11 C ATOM 509 NH1 ARG A 55 -8.461 -6.496 4.050 1.00 42.13 N ATOM 510 NH2 ARG A 55 -7.691 -4.689 5.202 1.00 22.41 N ATOM 0 H ARG A 55 -2.157 -9.458 4.562 1.00 32.34 H new ATOM 0 HA ARG A 55 -1.662 -6.823 3.678 1.00 2.32 H new ATOM 0 HB2 ARG A 55 -3.686 -8.103 5.558 1.00 42.42 H new ATOM 0 HB3 ARG A 55 -3.696 -6.377 5.251 1.00 42.42 H new ATOM 0 HG2 ARG A 55 -4.036 -6.806 2.813 1.00 13.23 H new ATOM 0 HG3 ARG A 55 -4.009 -8.534 3.109 1.00 13.23 H new ATOM 0 HD2 ARG A 55 -6.333 -7.674 2.907 1.00 33.22 H new ATOM 0 HD3 ARG A 55 -6.044 -8.389 4.480 1.00 33.22 H new ATOM 0 HE ARG A 55 -5.468 -5.715 4.911 1.00 22.54 H new ATOM 0 HH11 ARG A 55 -8.292 -7.381 3.572 1.00 42.13 H new ATOM 0 HH12 ARG A 55 -9.410 -6.130 4.124 1.00 42.13 H new ATOM 0 HH21 ARG A 55 -6.921 -4.168 5.621 1.00 22.41 H new ATOM 0 HH22 ARG A 55 -8.644 -4.332 5.269 1.00 22.41 H new ATOM 524 N GLU A 56 -0.972 -7.427 6.860 1.00 65.44 N ATOM 525 CA GLU A 56 -0.274 -6.925 8.063 1.00 21.22 C ATOM 526 C GLU A 56 1.224 -6.718 7.776 1.00 71.30 C ATOM 527 O GLU A 56 1.840 -5.778 8.281 1.00 35.01 O ATOM 528 CB GLU A 56 -0.461 -7.929 9.229 1.00 71.23 C ATOM 529 CG GLU A 56 -1.918 -8.095 9.691 1.00 70.00 C ATOM 530 CD GLU A 56 -2.094 -9.199 10.748 1.00 72.31 C ATOM 531 OE1 GLU A 56 -1.824 -8.948 11.944 1.00 73.10 O ATOM 532 OE2 GLU A 56 -2.482 -10.331 10.383 1.00 10.12 O ATOM 0 H GLU A 56 -1.294 -8.391 6.948 1.00 65.44 H new ATOM 0 HA GLU A 56 -0.703 -5.963 8.343 1.00 21.22 H new ATOM 0 HB2 GLU A 56 -0.076 -8.901 8.921 1.00 71.23 H new ATOM 0 HB3 GLU A 56 0.142 -7.601 10.076 1.00 71.23 H new ATOM 0 HG2 GLU A 56 -2.273 -7.149 10.100 1.00 70.00 H new ATOM 0 HG3 GLU A 56 -2.543 -8.324 8.828 1.00 70.00 H new ATOM 539 N ASP A 57 1.784 -7.613 6.945 1.00 1.52 N ATOM 540 CA ASP A 57 3.199 -7.582 6.531 1.00 22.31 C ATOM 541 C ASP A 57 3.472 -6.329 5.695 1.00 12.34 C ATOM 542 O ASP A 57 4.405 -5.559 5.967 1.00 24.51 O ATOM 543 CB ASP A 57 3.515 -8.858 5.709 1.00 33.21 C ATOM 544 CG ASP A 57 4.963 -8.938 5.213 1.00 74.42 C ATOM 545 OD1 ASP A 57 5.866 -9.196 6.043 1.00 53.24 O ATOM 546 OD2 ASP A 57 5.218 -8.749 3.999 1.00 64.44 O ATOM 0 H ASP A 57 1.262 -8.388 6.536 1.00 1.52 H new ATOM 0 HA ASP A 57 3.839 -7.554 7.413 1.00 22.31 H new ATOM 0 HB2 ASP A 57 3.303 -9.734 6.322 1.00 33.21 H new ATOM 0 HB3 ASP A 57 2.845 -8.900 4.850 1.00 33.21 H new ATOM 551 N LEU A 58 2.599 -6.133 4.697 1.00 50.14 N ATOM 552 CA LEU A 58 2.676 -5.018 3.758 1.00 45.40 C ATOM 553 C LEU A 58 2.419 -3.674 4.478 1.00 31.33 C ATOM 554 O LEU A 58 3.119 -2.700 4.220 1.00 4.33 O ATOM 555 CB LEU A 58 1.690 -5.240 2.579 1.00 0.24 C ATOM 556 CG LEU A 58 1.955 -6.512 1.691 1.00 32.42 C ATOM 557 CD1 LEU A 58 0.855 -6.699 0.624 1.00 43.40 C ATOM 558 CD2 LEU A 58 3.361 -6.488 1.038 1.00 75.13 C ATOM 0 H LEU A 58 1.811 -6.756 4.522 1.00 50.14 H new ATOM 0 HA LEU A 58 3.684 -4.974 3.345 1.00 45.40 H new ATOM 0 HB2 LEU A 58 0.680 -5.307 2.983 1.00 0.24 H new ATOM 0 HB3 LEU A 58 1.718 -4.360 1.936 1.00 0.24 H new ATOM 0 HG LEU A 58 1.923 -7.371 2.361 1.00 32.42 H new ATOM 0 HD11 LEU A 58 1.071 -7.587 0.030 1.00 43.40 H new ATOM 0 HD12 LEU A 58 -0.111 -6.817 1.114 1.00 43.40 H new ATOM 0 HD13 LEU A 58 0.827 -5.825 -0.027 1.00 43.40 H new ATOM 0 HD21 LEU A 58 3.498 -7.386 0.435 1.00 75.13 H new ATOM 0 HD22 LEU A 58 3.452 -5.607 0.403 1.00 75.13 H new ATOM 0 HD23 LEU A 58 4.123 -6.454 1.816 1.00 75.13 H new ATOM 570 N ILE A 59 1.433 -3.644 5.406 1.00 61.01 N ATOM 571 CA ILE A 59 1.171 -2.457 6.262 1.00 71.11 C ATOM 572 C ILE A 59 2.417 -2.101 7.082 1.00 12.32 C ATOM 573 O ILE A 59 2.839 -0.944 7.094 1.00 3.41 O ATOM 574 CB ILE A 59 -0.067 -2.663 7.240 1.00 61.43 C ATOM 575 CG1 ILE A 59 -1.411 -2.552 6.458 1.00 30.35 C ATOM 576 CG2 ILE A 59 -0.054 -1.675 8.449 1.00 45.41 C ATOM 577 CD1 ILE A 59 -2.659 -2.708 7.314 1.00 73.14 C ATOM 0 H ILE A 59 0.804 -4.428 5.583 1.00 61.01 H new ATOM 0 HA ILE A 59 0.923 -1.638 5.587 1.00 71.11 H new ATOM 0 HB ILE A 59 0.024 -3.668 7.652 1.00 61.43 H new ATOM 0 HG12 ILE A 59 -1.447 -1.583 5.960 1.00 30.35 H new ATOM 0 HG13 ILE A 59 -1.425 -3.312 5.677 1.00 30.35 H new ATOM 0 HG21 ILE A 59 -0.922 -1.862 9.081 1.00 45.41 H new ATOM 0 HG22 ILE A 59 0.857 -1.822 9.030 1.00 45.41 H new ATOM 0 HG23 ILE A 59 -0.088 -0.649 8.081 1.00 45.41 H new ATOM 0 HD11 ILE A 59 -3.545 -2.616 6.686 1.00 73.14 H new ATOM 0 HD12 ILE A 59 -2.653 -3.688 7.791 1.00 73.14 H new ATOM 0 HD13 ILE A 59 -2.675 -1.932 8.079 1.00 73.14 H new ATOM 589 N LYS A 60 2.995 -3.121 7.743 1.00 11.44 N ATOM 590 CA LYS A 60 4.108 -2.932 8.688 1.00 53.43 C ATOM 591 C LYS A 60 5.332 -2.338 7.962 1.00 30.41 C ATOM 592 O LYS A 60 5.854 -1.292 8.360 1.00 61.31 O ATOM 593 CB LYS A 60 4.480 -4.287 9.379 1.00 42.35 C ATOM 594 CG LYS A 60 5.229 -4.150 10.743 1.00 1.53 C ATOM 595 CD LYS A 60 6.585 -4.902 10.824 1.00 41.53 C ATOM 596 CE LYS A 60 7.651 -4.322 9.876 1.00 1.33 C ATOM 597 NZ LYS A 60 8.989 -4.891 10.123 1.00 5.32 N ATOM 0 H LYS A 60 2.705 -4.093 7.637 1.00 11.44 H new ATOM 0 HA LYS A 60 3.791 -2.232 9.461 1.00 53.43 H new ATOM 0 HB2 LYS A 60 3.566 -4.858 9.540 1.00 42.35 H new ATOM 0 HB3 LYS A 60 5.102 -4.866 8.697 1.00 42.35 H new ATOM 0 HG2 LYS A 60 5.405 -3.092 10.940 1.00 1.53 H new ATOM 0 HG3 LYS A 60 4.578 -4.518 11.536 1.00 1.53 H new ATOM 0 HD2 LYS A 60 6.956 -4.861 11.848 1.00 41.53 H new ATOM 0 HD3 LYS A 60 6.426 -5.953 10.584 1.00 41.53 H new ATOM 0 HE2 LYS A 60 7.361 -4.517 8.844 1.00 1.33 H new ATOM 0 HE3 LYS A 60 7.691 -3.239 9.997 1.00 1.33 H new ATOM 0 HZ1 LYS A 60 9.673 -4.471 9.461 1.00 5.32 H new ATOM 0 HZ2 LYS A 60 9.280 -4.683 11.100 1.00 5.32 H new ATOM 0 HZ3 LYS A 60 8.960 -5.921 9.982 1.00 5.32 H new ATOM 611 N LYS A 61 5.743 -3.012 6.870 1.00 61.45 N ATOM 612 CA LYS A 61 6.908 -2.608 6.052 1.00 61.14 C ATOM 613 C LYS A 61 6.691 -1.227 5.405 1.00 32.21 C ATOM 614 O LYS A 61 7.592 -0.382 5.423 1.00 5.05 O ATOM 615 CB LYS A 61 7.196 -3.687 4.975 1.00 3.31 C ATOM 616 CG LYS A 61 7.734 -5.019 5.551 1.00 64.20 C ATOM 617 CD LYS A 61 7.778 -6.155 4.504 1.00 52.20 C ATOM 618 CE LYS A 61 8.427 -7.440 5.054 1.00 3.35 C ATOM 619 NZ LYS A 61 8.236 -8.596 4.147 1.00 51.01 N ATOM 0 H LYS A 61 5.277 -3.853 6.528 1.00 61.45 H new ATOM 0 HA LYS A 61 7.775 -2.524 6.707 1.00 61.14 H new ATOM 0 HB2 LYS A 61 6.279 -3.886 4.420 1.00 3.31 H new ATOM 0 HB3 LYS A 61 7.920 -3.291 4.263 1.00 3.31 H new ATOM 0 HG2 LYS A 61 8.737 -4.859 5.947 1.00 64.20 H new ATOM 0 HG3 LYS A 61 7.106 -5.327 6.387 1.00 64.20 H new ATOM 0 HD2 LYS A 61 6.764 -6.378 4.171 1.00 52.20 H new ATOM 0 HD3 LYS A 61 8.333 -5.817 3.629 1.00 52.20 H new ATOM 0 HE2 LYS A 61 9.493 -7.271 5.204 1.00 3.35 H new ATOM 0 HE3 LYS A 61 8.000 -7.672 6.030 1.00 3.35 H new ATOM 0 HZ1 LYS A 61 8.629 -9.452 4.588 1.00 51.01 H new ATOM 0 HZ2 LYS A 61 7.221 -8.733 3.969 1.00 51.01 H new ATOM 0 HZ3 LYS A 61 8.724 -8.415 3.247 1.00 51.01 H new ATOM 633 N ALA A 62 5.479 -1.001 4.859 1.00 42.14 N ATOM 634 CA ALA A 62 5.116 0.294 4.257 1.00 33.34 C ATOM 635 C ALA A 62 5.109 1.416 5.300 1.00 50.01 C ATOM 636 O ALA A 62 5.448 2.548 4.987 1.00 75.43 O ATOM 637 CB ALA A 62 3.751 0.218 3.581 1.00 53.42 C ATOM 0 H ALA A 62 4.737 -1.700 4.824 1.00 42.14 H new ATOM 0 HA ALA A 62 5.874 0.522 3.507 1.00 33.34 H new ATOM 0 HB1 ALA A 62 3.507 1.187 3.145 1.00 53.42 H new ATOM 0 HB2 ALA A 62 3.775 -0.538 2.796 1.00 53.42 H new ATOM 0 HB3 ALA A 62 2.994 -0.049 4.318 1.00 53.42 H new ATOM 643 N ASP A 63 4.732 1.080 6.547 1.00 63.24 N ATOM 644 CA ASP A 63 4.699 2.056 7.648 1.00 1.41 C ATOM 645 C ASP A 63 6.133 2.456 8.024 1.00 61.32 C ATOM 646 O ASP A 63 6.405 3.632 8.272 1.00 13.42 O ATOM 647 CB ASP A 63 3.937 1.503 8.879 1.00 54.12 C ATOM 648 CG ASP A 63 3.615 2.600 9.909 1.00 33.04 C ATOM 649 OD1 ASP A 63 2.642 3.356 9.691 1.00 20.02 O ATOM 650 OD2 ASP A 63 4.328 2.721 10.935 1.00 72.14 O ATOM 0 H ASP A 63 4.446 0.139 6.816 1.00 63.24 H new ATOM 0 HA ASP A 63 4.158 2.940 7.309 1.00 1.41 H new ATOM 0 HB2 ASP A 63 3.010 1.034 8.549 1.00 54.12 H new ATOM 0 HB3 ASP A 63 4.535 0.726 9.355 1.00 54.12 H new ATOM 655 N GLU A 64 7.044 1.456 8.022 1.00 4.44 N ATOM 656 CA GLU A 64 8.502 1.681 8.174 1.00 52.12 C ATOM 657 C GLU A 64 9.021 2.631 7.067 1.00 73.14 C ATOM 658 O GLU A 64 9.856 3.507 7.322 1.00 2.45 O ATOM 659 CB GLU A 64 9.269 0.328 8.108 1.00 4.30 C ATOM 660 CG GLU A 64 8.857 -0.719 9.166 1.00 65.11 C ATOM 661 CD GLU A 64 9.324 -0.390 10.595 1.00 32.44 C ATOM 662 OE1 GLU A 64 8.686 0.446 11.273 1.00 22.23 O ATOM 663 OE2 GLU A 64 10.329 -0.981 11.052 1.00 24.14 O ATOM 0 H GLU A 64 6.792 0.474 7.915 1.00 4.44 H new ATOM 0 HA GLU A 64 8.677 2.142 9.146 1.00 52.12 H new ATOM 0 HB2 GLU A 64 9.124 -0.104 7.118 1.00 4.30 H new ATOM 0 HB3 GLU A 64 10.335 0.528 8.216 1.00 4.30 H new ATOM 0 HG2 GLU A 64 7.771 -0.814 9.163 1.00 65.11 H new ATOM 0 HG3 GLU A 64 9.262 -1.689 8.878 1.00 65.11 H new ATOM 670 N LYS A 65 8.493 2.433 5.844 1.00 34.24 N ATOM 671 CA LYS A 65 8.800 3.277 4.665 1.00 5.01 C ATOM 672 C LYS A 65 8.092 4.659 4.720 1.00 15.04 C ATOM 673 O LYS A 65 8.365 5.523 3.878 1.00 31.35 O ATOM 674 CB LYS A 65 8.393 2.520 3.368 1.00 71.40 C ATOM 675 CG LYS A 65 9.114 1.161 3.166 1.00 43.43 C ATOM 676 CD LYS A 65 10.624 1.311 2.863 1.00 72.02 C ATOM 677 CE LYS A 65 10.882 1.937 1.483 1.00 43.32 C ATOM 678 NZ LYS A 65 12.322 2.100 1.188 1.00 60.13 N ATOM 0 H LYS A 65 7.837 1.679 5.641 1.00 34.24 H new ATOM 0 HA LYS A 65 9.873 3.470 4.668 1.00 5.01 H new ATOM 0 HB2 LYS A 65 7.317 2.348 3.385 1.00 71.40 H new ATOM 0 HB3 LYS A 65 8.600 3.158 2.509 1.00 71.40 H new ATOM 0 HG2 LYS A 65 8.989 0.554 4.062 1.00 43.43 H new ATOM 0 HG3 LYS A 65 8.637 0.622 2.347 1.00 43.43 H new ATOM 0 HD2 LYS A 65 11.087 1.929 3.632 1.00 72.02 H new ATOM 0 HD3 LYS A 65 11.101 0.332 2.911 1.00 72.02 H new ATOM 0 HE2 LYS A 65 10.427 1.312 0.715 1.00 43.32 H new ATOM 0 HE3 LYS A 65 10.393 2.910 1.433 1.00 43.32 H new ATOM 0 HZ1 LYS A 65 12.437 2.526 0.246 1.00 60.13 H new ATOM 0 HZ2 LYS A 65 12.755 2.719 1.903 1.00 60.13 H new ATOM 0 HZ3 LYS A 65 12.788 1.170 1.207 1.00 60.13 H new ATOM 692 N GLY A 66 7.174 4.851 5.696 1.00 54.42 N ATOM 693 CA GLY A 66 6.472 6.136 5.878 1.00 23.34 C ATOM 694 C GLY A 66 5.307 6.347 4.904 1.00 73.14 C ATOM 695 O GLY A 66 4.882 7.483 4.678 1.00 11.21 O ATOM 0 H GLY A 66 6.905 4.131 6.367 1.00 54.42 H new ATOM 0 HA2 GLY A 66 6.095 6.192 6.899 1.00 23.34 H new ATOM 0 HA3 GLY A 66 7.187 6.950 5.757 1.00 23.34 H new ATOM 699 N ALA A 67 4.789 5.248 4.338 1.00 34.05 N ATOM 700 CA ALA A 67 3.667 5.266 3.381 1.00 51.32 C ATOM 701 C ALA A 67 2.318 5.277 4.111 1.00 60.12 C ATOM 702 O ALA A 67 2.117 4.508 5.062 1.00 4.42 O ATOM 703 CB ALA A 67 3.746 4.042 2.461 1.00 53.31 C ATOM 0 H ALA A 67 5.139 4.310 4.532 1.00 34.05 H new ATOM 0 HA ALA A 67 3.743 6.176 2.786 1.00 51.32 H new ATOM 0 HB1 ALA A 67 2.914 4.062 1.757 1.00 53.31 H new ATOM 0 HB2 ALA A 67 4.687 4.060 1.911 1.00 53.31 H new ATOM 0 HB3 ALA A 67 3.693 3.133 3.060 1.00 53.31 H new ATOM 709 N ASP A 68 1.404 6.133 3.640 1.00 71.43 N ATOM 710 CA ASP A 68 0.044 6.253 4.194 1.00 21.45 C ATOM 711 C ASP A 68 -0.816 5.059 3.770 1.00 64.03 C ATOM 712 O ASP A 68 -1.427 4.391 4.618 1.00 72.45 O ATOM 713 CB ASP A 68 -0.618 7.574 3.722 1.00 3.01 C ATOM 714 CG ASP A 68 0.060 8.828 4.293 1.00 33.04 C ATOM 715 OD1 ASP A 68 1.253 9.048 4.011 1.00 71.14 O ATOM 716 OD2 ASP A 68 -0.584 9.591 5.039 1.00 1.23 O ATOM 0 H ASP A 68 1.584 6.766 2.861 1.00 71.43 H new ATOM 0 HA ASP A 68 0.118 6.264 5.281 1.00 21.45 H new ATOM 0 HB2 ASP A 68 -0.591 7.618 2.633 1.00 3.01 H new ATOM 0 HB3 ASP A 68 -1.668 7.571 4.015 1.00 3.01 H new ATOM 721 N VAL A 69 -0.849 4.778 2.447 1.00 12.23 N ATOM 722 CA VAL A 69 -1.728 3.720 1.889 1.00 55.44 C ATOM 723 C VAL A 69 -0.908 2.658 1.133 1.00 52.35 C ATOM 724 O VAL A 69 -0.010 2.983 0.342 1.00 43.14 O ATOM 725 CB VAL A 69 -2.860 4.304 0.949 1.00 4.22 C ATOM 726 CG1 VAL A 69 -3.788 3.176 0.400 1.00 42.52 C ATOM 727 CG2 VAL A 69 -3.699 5.385 1.682 1.00 12.14 C ATOM 0 H VAL A 69 -0.284 5.263 1.750 1.00 12.23 H new ATOM 0 HA VAL A 69 -2.220 3.249 2.740 1.00 55.44 H new ATOM 0 HB VAL A 69 -2.361 4.773 0.101 1.00 4.22 H new ATOM 0 HG11 VAL A 69 -4.553 3.614 -0.241 1.00 42.52 H new ATOM 0 HG12 VAL A 69 -3.195 2.465 -0.176 1.00 42.52 H new ATOM 0 HG13 VAL A 69 -4.265 2.660 1.233 1.00 42.52 H new ATOM 0 HG21 VAL A 69 -4.468 5.766 1.010 1.00 12.14 H new ATOM 0 HG22 VAL A 69 -4.171 4.945 2.561 1.00 12.14 H new ATOM 0 HG23 VAL A 69 -3.048 6.203 1.991 1.00 12.14 H new ATOM 737 N VAL A 70 -1.243 1.394 1.419 1.00 21.51 N ATOM 738 CA VAL A 70 -0.703 0.202 0.768 1.00 4.21 C ATOM 739 C VAL A 70 -1.780 -0.294 -0.220 1.00 61.34 C ATOM 740 O VAL A 70 -2.859 -0.745 0.200 1.00 51.40 O ATOM 741 CB VAL A 70 -0.377 -0.920 1.828 1.00 43.24 C ATOM 742 CG1 VAL A 70 0.506 -2.026 1.212 1.00 52.22 C ATOM 743 CG2 VAL A 70 0.258 -0.330 3.109 1.00 20.32 C ATOM 0 H VAL A 70 -1.927 1.168 2.141 1.00 21.51 H new ATOM 0 HA VAL A 70 0.228 0.437 0.252 1.00 4.21 H new ATOM 0 HB VAL A 70 -1.321 -1.378 2.123 1.00 43.24 H new ATOM 0 HG11 VAL A 70 0.715 -2.786 1.965 1.00 52.22 H new ATOM 0 HG12 VAL A 70 -0.016 -2.482 0.371 1.00 52.22 H new ATOM 0 HG13 VAL A 70 1.444 -1.592 0.865 1.00 52.22 H new ATOM 0 HG21 VAL A 70 0.468 -1.134 3.815 1.00 20.32 H new ATOM 0 HG22 VAL A 70 1.187 0.180 2.853 1.00 20.32 H new ATOM 0 HG23 VAL A 70 -0.433 0.380 3.563 1.00 20.32 H new ATOM 753 N VAL A 71 -1.501 -0.168 -1.515 1.00 41.55 N ATOM 754 CA VAL A 71 -2.508 -0.318 -2.579 1.00 73.33 C ATOM 755 C VAL A 71 -2.378 -1.685 -3.276 1.00 41.42 C ATOM 756 O VAL A 71 -1.413 -1.914 -4.024 1.00 14.21 O ATOM 757 CB VAL A 71 -2.346 0.849 -3.619 1.00 44.34 C ATOM 758 CG1 VAL A 71 -3.441 0.811 -4.702 1.00 12.31 C ATOM 759 CG2 VAL A 71 -2.309 2.219 -2.896 1.00 73.21 C ATOM 0 H VAL A 71 -0.566 0.042 -1.865 1.00 41.55 H new ATOM 0 HA VAL A 71 -3.501 -0.269 -2.132 1.00 73.33 H new ATOM 0 HB VAL A 71 -1.394 0.708 -4.131 1.00 44.34 H new ATOM 0 HG11 VAL A 71 -3.291 1.635 -5.400 1.00 12.31 H new ATOM 0 HG12 VAL A 71 -3.387 -0.135 -5.241 1.00 12.31 H new ATOM 0 HG13 VAL A 71 -4.420 0.906 -4.233 1.00 12.31 H new ATOM 0 HG21 VAL A 71 -2.196 3.016 -3.631 1.00 73.21 H new ATOM 0 HG22 VAL A 71 -3.237 2.364 -2.343 1.00 73.21 H new ATOM 0 HG23 VAL A 71 -1.467 2.243 -2.204 1.00 73.21 H new ATOM 769 N LEU A 72 -3.358 -2.582 -3.018 1.00 63.44 N ATOM 770 CA LEU A 72 -3.404 -3.928 -3.628 1.00 71.40 C ATOM 771 C LEU A 72 -3.696 -3.828 -5.138 1.00 41.30 C ATOM 772 O LEU A 72 -4.801 -3.432 -5.547 1.00 21.03 O ATOM 773 CB LEU A 72 -4.473 -4.838 -2.946 1.00 21.25 C ATOM 774 CG LEU A 72 -4.216 -5.223 -1.448 1.00 72.40 C ATOM 775 CD1 LEU A 72 -5.333 -6.149 -0.914 1.00 0.02 C ATOM 776 CD2 LEU A 72 -2.823 -5.882 -1.251 1.00 22.44 C ATOM 0 H LEU A 72 -4.135 -2.393 -2.384 1.00 63.44 H new ATOM 0 HA LEU A 72 -2.425 -4.383 -3.477 1.00 71.40 H new ATOM 0 HB2 LEU A 72 -5.438 -4.335 -3.007 1.00 21.25 H new ATOM 0 HB3 LEU A 72 -4.556 -5.758 -3.525 1.00 21.25 H new ATOM 0 HG LEU A 72 -4.228 -4.297 -0.873 1.00 72.40 H new ATOM 0 HD11 LEU A 72 -5.130 -6.401 0.127 1.00 0.02 H new ATOM 0 HD12 LEU A 72 -6.293 -5.638 -0.983 1.00 0.02 H new ATOM 0 HD13 LEU A 72 -5.364 -7.062 -1.509 1.00 0.02 H new ATOM 0 HD21 LEU A 72 -2.685 -6.133 -0.199 1.00 22.44 H new ATOM 0 HD22 LEU A 72 -2.761 -6.789 -1.852 1.00 22.44 H new ATOM 0 HD23 LEU A 72 -2.044 -5.186 -1.563 1.00 22.44 H new ATOM 788 N THR A 73 -2.678 -4.152 -5.953 1.00 43.05 N ATOM 789 CA THR A 73 -2.809 -4.252 -7.419 1.00 12.15 C ATOM 790 C THR A 73 -2.904 -5.721 -7.862 1.00 1.53 C ATOM 791 O THR A 73 -3.298 -6.007 -9.000 1.00 50.53 O ATOM 792 CB THR A 73 -1.626 -3.531 -8.125 1.00 20.01 C ATOM 793 OG1 THR A 73 -0.373 -3.999 -7.581 1.00 13.32 O ATOM 794 CG2 THR A 73 -1.742 -2.002 -7.955 1.00 63.51 C ATOM 0 H THR A 73 -1.737 -4.353 -5.614 1.00 43.05 H new ATOM 0 HA THR A 73 -3.733 -3.755 -7.714 1.00 12.15 H new ATOM 0 HB THR A 73 -1.662 -3.761 -9.190 1.00 20.01 H new ATOM 0 HG1 THR A 73 0.214 -3.234 -7.407 1.00 13.32 H new ATOM 0 HG21 THR A 73 -0.905 -1.516 -8.456 1.00 63.51 H new ATOM 0 HG22 THR A 73 -2.678 -1.657 -8.394 1.00 63.51 H new ATOM 0 HG23 THR A 73 -1.725 -1.752 -6.894 1.00 63.51 H new ATOM 939 N GLY A 83 0.940 -11.187 -4.327 1.00 63.43 N ATOM 940 CA GLY A 83 0.919 -10.175 -3.275 1.00 14.51 C ATOM 941 C GLY A 83 1.845 -8.990 -3.523 1.00 64.03 C ATOM 942 O GLY A 83 2.770 -8.752 -2.746 1.00 3.44 O ATOM 0 HA2 GLY A 83 -0.101 -9.806 -3.162 1.00 14.51 H new ATOM 0 HA3 GLY A 83 1.194 -10.644 -2.331 1.00 14.51 H new ATOM 946 N THR A 84 1.577 -8.236 -4.604 1.00 55.32 N ATOM 947 CA THR A 84 2.238 -6.945 -4.880 1.00 54.44 C ATOM 948 C THR A 84 1.287 -5.804 -4.503 1.00 42.12 C ATOM 949 O THR A 84 0.104 -5.805 -4.893 1.00 42.52 O ATOM 950 CB THR A 84 2.659 -6.779 -6.389 1.00 75.13 C ATOM 951 OG1 THR A 84 1.588 -7.190 -7.259 1.00 64.33 O ATOM 952 CG2 THR A 84 3.935 -7.564 -6.724 1.00 70.31 C ATOM 0 H THR A 84 0.895 -8.504 -5.313 1.00 55.32 H new ATOM 0 HA THR A 84 3.149 -6.917 -4.283 1.00 54.44 H new ATOM 0 HB THR A 84 2.870 -5.721 -6.548 1.00 75.13 H new ATOM 0 HG1 THR A 84 1.864 -7.079 -8.193 1.00 64.33 H new ATOM 0 HG21 THR A 84 4.186 -7.419 -7.775 1.00 70.31 H new ATOM 0 HG22 THR A 84 4.756 -7.207 -6.102 1.00 70.31 H new ATOM 0 HG23 THR A 84 3.770 -8.624 -6.533 1.00 70.31 H new ATOM 960 N ALA A 85 1.819 -4.845 -3.736 1.00 51.31 N ATOM 961 CA ALA A 85 1.098 -3.654 -3.303 1.00 74.10 C ATOM 962 C ALA A 85 2.012 -2.429 -3.436 1.00 0.33 C ATOM 963 O ALA A 85 3.147 -2.418 -2.927 1.00 40.41 O ATOM 964 CB ALA A 85 0.598 -3.824 -1.864 1.00 60.50 C ATOM 0 H ALA A 85 2.780 -4.881 -3.396 1.00 51.31 H new ATOM 0 HA ALA A 85 0.224 -3.506 -3.938 1.00 74.10 H new ATOM 0 HB1 ALA A 85 0.062 -2.926 -1.557 1.00 60.50 H new ATOM 0 HB2 ALA A 85 -0.072 -4.682 -1.810 1.00 60.50 H new ATOM 0 HB3 ALA A 85 1.448 -3.985 -1.200 1.00 60.50 H new ATOM 970 N ASP A 86 1.510 -1.406 -4.131 1.00 61.35 N ATOM 971 CA ASP A 86 2.257 -0.169 -4.400 1.00 61.24 C ATOM 972 C ASP A 86 1.963 0.823 -3.279 1.00 54.32 C ATOM 973 O ASP A 86 0.805 1.015 -2.912 1.00 74.40 O ATOM 974 CB ASP A 86 1.857 0.401 -5.780 1.00 23.31 C ATOM 975 CG ASP A 86 2.138 -0.592 -6.925 1.00 53.35 C ATOM 976 OD1 ASP A 86 1.313 -1.489 -7.158 1.00 54.51 O ATOM 977 OD2 ASP A 86 3.186 -0.485 -7.588 1.00 54.22 O ATOM 0 H ASP A 86 0.570 -1.409 -4.526 1.00 61.35 H new ATOM 0 HA ASP A 86 3.328 -0.367 -4.428 1.00 61.24 H new ATOM 0 HB2 ASP A 86 0.797 0.654 -5.773 1.00 23.31 H new ATOM 0 HB3 ASP A 86 2.404 1.326 -5.961 1.00 23.31 H new ATOM 982 N ILE A 87 3.010 1.438 -2.718 1.00 33.31 N ATOM 983 CA ILE A 87 2.885 2.248 -1.495 1.00 61.21 C ATOM 984 C ILE A 87 2.992 3.752 -1.798 1.00 10.20 C ATOM 985 O ILE A 87 3.861 4.208 -2.572 1.00 13.13 O ATOM 986 CB ILE A 87 3.931 1.792 -0.416 1.00 0.31 C ATOM 987 CG1 ILE A 87 5.405 1.925 -0.929 1.00 54.44 C ATOM 988 CG2 ILE A 87 3.625 0.339 0.020 1.00 73.21 C ATOM 989 CD1 ILE A 87 6.485 1.553 0.078 1.00 51.33 C ATOM 0 H ILE A 87 3.958 1.391 -3.091 1.00 33.31 H new ATOM 0 HA ILE A 87 1.890 2.081 -1.082 1.00 61.21 H new ATOM 0 HB ILE A 87 3.840 2.454 0.445 1.00 0.31 H new ATOM 0 HG12 ILE A 87 5.523 1.295 -1.811 1.00 54.44 H new ATOM 0 HG13 ILE A 87 5.569 2.954 -1.248 1.00 54.44 H new ATOM 0 HG21 ILE A 87 4.351 0.023 0.769 1.00 73.21 H new ATOM 0 HG22 ILE A 87 2.622 0.290 0.444 1.00 73.21 H new ATOM 0 HG23 ILE A 87 3.686 -0.321 -0.845 1.00 73.21 H new ATOM 0 HD11 ILE A 87 7.467 1.680 -0.378 1.00 51.33 H new ATOM 0 HD12 ILE A 87 6.405 2.198 0.953 1.00 51.33 H new ATOM 0 HD13 ILE A 87 6.358 0.514 0.381 1.00 51.33 H new ATOM 1001 N TYR A 88 2.073 4.515 -1.183 1.00 4.01 N ATOM 1002 CA TYR A 88 1.871 5.943 -1.450 1.00 63.24 C ATOM 1003 C TYR A 88 1.847 6.738 -0.141 1.00 13.04 C ATOM 1004 O TYR A 88 1.320 6.269 0.885 1.00 13.43 O ATOM 1005 CB TYR A 88 0.543 6.176 -2.213 1.00 72.00 C ATOM 1006 CG TYR A 88 0.502 5.669 -3.671 1.00 13.11 C ATOM 1007 CD1 TYR A 88 0.461 4.305 -3.965 1.00 45.13 C ATOM 1008 CD2 TYR A 88 0.471 6.562 -4.754 1.00 63.01 C ATOM 1009 CE1 TYR A 88 0.387 3.849 -5.266 1.00 72.32 C ATOM 1010 CE2 TYR A 88 0.386 6.106 -6.057 1.00 1.21 C ATOM 1011 CZ TYR A 88 0.356 4.749 -6.307 1.00 20.03 C ATOM 1012 OH TYR A 88 0.283 4.289 -7.604 1.00 12.20 O ATOM 0 H TYR A 88 1.439 4.147 -0.474 1.00 4.01 H new ATOM 0 HA TYR A 88 2.702 6.287 -2.065 1.00 63.24 H new ATOM 0 HB2 TYR A 88 -0.261 5.693 -1.658 1.00 72.00 H new ATOM 0 HB3 TYR A 88 0.331 7.245 -2.215 1.00 72.00 H new ATOM 0 HD1 TYR A 88 0.488 3.590 -3.156 1.00 45.13 H new ATOM 0 HD2 TYR A 88 0.514 7.625 -4.566 1.00 63.01 H new ATOM 0 HE1 TYR A 88 0.354 2.788 -5.467 1.00 72.32 H new ATOM 0 HE2 TYR A 88 0.343 6.809 -6.876 1.00 1.21 H new ATOM 0 HH TYR A 88 0.268 5.050 -8.221 1.00 12.20 H new ATOM 1022 N LYS A 89 2.386 7.959 -0.219 1.00 52.14 N ATOM 1023 CA LYS A 89 2.507 8.888 0.909 1.00 23.33 C ATOM 1024 C LYS A 89 1.734 10.184 0.583 1.00 33.41 C ATOM 1025 O LYS A 89 1.882 10.732 -0.507 1.00 72.32 O ATOM 1026 CB LYS A 89 4.011 9.185 1.157 1.00 74.24 C ATOM 1027 CG LYS A 89 4.291 9.983 2.443 1.00 32.23 C ATOM 1028 CD LYS A 89 5.775 10.380 2.606 1.00 73.24 C ATOM 1029 CE LYS A 89 6.745 9.186 2.649 1.00 2.42 C ATOM 1030 NZ LYS A 89 8.129 9.616 2.974 1.00 43.40 N ATOM 0 H LYS A 89 2.759 8.338 -1.089 1.00 52.14 H new ATOM 0 HA LYS A 89 2.083 8.451 1.813 1.00 23.33 H new ATOM 0 HB2 LYS A 89 4.554 8.241 1.203 1.00 74.24 H new ATOM 0 HB3 LYS A 89 4.406 9.739 0.305 1.00 74.24 H new ATOM 0 HG2 LYS A 89 3.679 10.885 2.443 1.00 32.23 H new ATOM 0 HG3 LYS A 89 3.984 9.390 3.304 1.00 32.23 H new ATOM 0 HD2 LYS A 89 6.057 11.034 1.781 1.00 73.24 H new ATOM 0 HD3 LYS A 89 5.887 10.958 3.523 1.00 73.24 H new ATOM 0 HE2 LYS A 89 6.403 8.466 3.392 1.00 2.42 H new ATOM 0 HE3 LYS A 89 6.739 8.677 1.685 1.00 2.42 H new ATOM 0 HZ1 LYS A 89 8.755 8.786 2.994 1.00 43.40 H new ATOM 0 HZ2 LYS A 89 8.464 10.284 2.251 1.00 43.40 H new ATOM 0 HZ3 LYS A 89 8.139 10.080 3.905 1.00 43.40 H new ATOM 1044 N LYS A 90 0.928 10.682 1.532 1.00 63.11 N ATOM 1045 CA LYS A 90 -0.011 11.796 1.285 1.00 31.13 C ATOM 1046 C LYS A 90 0.718 13.156 1.264 1.00 31.22 C ATOM 1047 O LYS A 90 1.639 13.397 2.050 1.00 61.10 O ATOM 1048 CB LYS A 90 -1.143 11.778 2.344 1.00 52.02 C ATOM 1049 CG LYS A 90 -2.294 12.777 2.076 1.00 21.52 C ATOM 1050 CD LYS A 90 -3.446 12.644 3.101 1.00 61.51 C ATOM 1051 CE LYS A 90 -4.439 13.811 3.017 1.00 45.33 C ATOM 1052 NZ LYS A 90 -3.813 15.080 3.470 1.00 2.14 N ATOM 0 H LYS A 90 0.905 10.329 2.489 1.00 63.11 H new ATOM 0 HA LYS A 90 -0.456 11.660 0.299 1.00 31.13 H new ATOM 0 HB2 LYS A 90 -1.558 10.771 2.395 1.00 52.02 H new ATOM 0 HB3 LYS A 90 -0.712 11.995 3.321 1.00 52.02 H new ATOM 0 HG2 LYS A 90 -1.902 13.794 2.105 1.00 21.52 H new ATOM 0 HG3 LYS A 90 -2.685 12.614 1.072 1.00 21.52 H new ATOM 0 HD2 LYS A 90 -3.975 11.707 2.930 1.00 61.51 H new ATOM 0 HD3 LYS A 90 -3.030 12.596 4.107 1.00 61.51 H new ATOM 0 HE2 LYS A 90 -4.790 13.921 1.991 1.00 45.33 H new ATOM 0 HE3 LYS A 90 -5.313 13.594 3.631 1.00 45.33 H new ATOM 0 HZ1 LYS A 90 -4.553 15.789 3.646 1.00 2.14 H new ATOM 0 HZ2 LYS A 90 -3.280 14.911 4.347 1.00 2.14 H new ATOM 0 HZ3 LYS A 90 -3.167 15.430 2.734 1.00 2.14 H new ATOM 1066 N LYS A 91 0.268 14.036 0.355 1.00 23.42 N ATOM 1067 CA LYS A 91 0.890 15.337 0.082 1.00 15.42 C ATOM 1068 C LYS A 91 0.400 16.399 1.080 1.00 34.12 C ATOM 1069 O LYS A 91 -0.657 17.013 0.875 1.00 31.44 O ATOM 1070 CB LYS A 91 0.599 15.762 -1.388 1.00 70.11 C ATOM 1071 CG LYS A 91 1.287 14.867 -2.440 1.00 64.01 C ATOM 1072 CD LYS A 91 0.925 15.212 -3.914 1.00 71.25 C ATOM 1073 CE LYS A 91 1.325 16.644 -4.357 1.00 62.32 C ATOM 1074 NZ LYS A 91 0.383 17.697 -3.881 1.00 63.30 N ATOM 0 H LYS A 91 -0.555 13.857 -0.221 1.00 23.42 H new ATOM 0 HA LYS A 91 1.969 15.247 0.208 1.00 15.42 H new ATOM 0 HB2 LYS A 91 -0.478 15.743 -1.556 1.00 70.11 H new ATOM 0 HB3 LYS A 91 0.926 16.792 -1.531 1.00 70.11 H new ATOM 0 HG2 LYS A 91 2.367 14.946 -2.316 1.00 64.01 H new ATOM 0 HG3 LYS A 91 1.019 13.828 -2.247 1.00 64.01 H new ATOM 0 HD2 LYS A 91 1.412 14.492 -4.572 1.00 71.25 H new ATOM 0 HD3 LYS A 91 -0.150 15.091 -4.049 1.00 71.25 H new ATOM 0 HE2 LYS A 91 2.325 16.866 -3.983 1.00 62.32 H new ATOM 0 HE3 LYS A 91 1.377 16.678 -5.445 1.00 62.32 H new ATOM 0 HZ1 LYS A 91 0.015 18.228 -4.696 1.00 63.30 H new ATOM 0 HZ2 LYS A 91 -0.407 17.252 -3.373 1.00 63.30 H new ATOM 0 HZ3 LYS A 91 0.883 18.347 -3.242 1.00 63.30 H new