USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 451 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0932 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -38:sc= 0.432 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 144:sc= 1 USER MOD Single : A 23 SER OG : rot 13:sc= 1.04 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.201 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= -1.54! USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.0264 USER MOD Single : B 115 SER OG : rot -164:sc= 0.413 USER MOD Single : B 117 SER OG : rot 137:sc= 1.36 USER MOD Single : B 123 SER OG : rot 180:sc= 0 USER MOD Single : B 127 TYR OH : rot 180:sc= 0.227 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.790 -0.869 4.213 1.00 3.24 N ATOM 2 CA ALA A 1 -10.755 -0.870 3.202 1.00 5.10 C ATOM 3 C ALA A 1 -9.852 -2.063 3.406 1.00 31.02 C ATOM 4 O ALA A 1 -9.236 -2.205 4.452 1.00 71.23 O ATOM 5 CB ALA A 1 -9.943 0.423 3.270 1.00 44.43 C ATOM 0 H1 ALA A 1 -12.412 -0.047 4.072 1.00 3.24 H new ATOM 0 H2 ALA A 1 -12.349 -1.743 4.139 1.00 3.24 H new ATOM 0 H3 ALA A 1 -11.354 -0.816 5.156 1.00 3.24 H new ATOM 0 HA ALA A 1 -11.219 -0.934 2.218 1.00 5.10 H new ATOM 0 HB1 ALA A 1 -9.168 0.407 2.503 1.00 44.43 H new ATOM 0 HB2 ALA A 1 -10.601 1.275 3.103 1.00 44.43 H new ATOM 0 HB3 ALA A 1 -9.479 0.510 4.253 1.00 44.43 H new ATOM 13 N THR A 2 -9.808 -2.933 2.444 1.00 11.54 N ATOM 14 CA THR A 2 -8.896 -4.032 2.479 1.00 51.14 C ATOM 15 C THR A 2 -7.917 -3.818 1.359 1.00 15.24 C ATOM 16 O THR A 2 -8.272 -3.934 0.188 1.00 33.32 O ATOM 17 CB THR A 2 -9.655 -5.355 2.258 1.00 73.11 C ATOM 18 OG1 THR A 2 -10.646 -5.503 3.284 1.00 24.41 O ATOM 19 CG2 THR A 2 -8.712 -6.560 2.266 1.00 51.44 C ATOM 0 H THR A 2 -10.402 -2.901 1.615 1.00 11.54 H new ATOM 0 HA THR A 2 -8.390 -4.088 3.443 1.00 51.14 H new ATOM 0 HB THR A 2 -10.129 -5.318 1.277 1.00 73.11 H new ATOM 0 HG1 THR A 2 -11.134 -6.342 3.149 1.00 24.41 H new ATOM 0 HG21 THR A 2 -9.286 -7.473 2.107 1.00 51.44 H new ATOM 0 HG22 THR A 2 -7.976 -6.451 1.470 1.00 51.44 H new ATOM 0 HG23 THR A 2 -8.201 -6.616 3.227 1.00 51.44 H new ATOM 27 N CYS A 3 -6.705 -3.529 1.693 1.00 20.50 N ATOM 28 CA CYS A 3 -5.746 -3.192 0.689 1.00 23.12 C ATOM 29 C CYS A 3 -4.527 -4.068 0.894 1.00 35.35 C ATOM 30 O CYS A 3 -4.391 -4.703 1.942 1.00 44.42 O ATOM 31 CB CYS A 3 -5.332 -1.717 0.820 1.00 13.34 C ATOM 32 SG CYS A 3 -6.679 -0.465 1.073 1.00 71.13 S ATOM 0 H CYS A 3 -6.353 -3.518 2.650 1.00 20.50 H new ATOM 0 HA CYS A 3 -6.177 -3.348 -0.300 1.00 23.12 H new ATOM 0 HB2 CYS A 3 -4.637 -1.636 1.656 1.00 13.34 H new ATOM 0 HB3 CYS A 3 -4.782 -1.441 -0.080 1.00 13.34 H new ATOM 37 N TYR A 4 -3.647 -4.095 -0.072 1.00 34.14 N ATOM 38 CA TYR A 4 -2.452 -4.898 -0.002 1.00 33.21 C ATOM 39 C TYR A 4 -1.423 -4.375 -0.959 1.00 44.55 C ATOM 40 O TYR A 4 -1.764 -3.704 -1.949 1.00 54.34 O ATOM 41 CB TYR A 4 -2.744 -6.397 -0.226 1.00 32.21 C ATOM 42 CG TYR A 4 -3.548 -6.716 -1.464 1.00 63.53 C ATOM 43 CD1 TYR A 4 -2.960 -6.751 -2.717 1.00 33.43 C ATOM 44 CD2 TYR A 4 -4.904 -6.997 -1.367 1.00 74.23 C ATOM 45 CE1 TYR A 4 -3.694 -7.054 -3.835 1.00 34.43 C ATOM 46 CE2 TYR A 4 -5.649 -7.297 -2.480 1.00 14.43 C ATOM 47 CZ TYR A 4 -5.042 -7.329 -3.712 1.00 54.43 C ATOM 48 OH TYR A 4 -5.783 -7.647 -4.832 1.00 13.33 O ATOM 0 H TYR A 4 -3.738 -3.558 -0.934 1.00 34.14 H new ATOM 0 HA TYR A 4 -2.049 -4.819 1.008 1.00 33.21 H new ATOM 0 HB2 TYR A 4 -1.796 -6.932 -0.280 1.00 32.21 H new ATOM 0 HB3 TYR A 4 -3.277 -6.781 0.644 1.00 32.21 H new ATOM 0 HD1 TYR A 4 -1.906 -6.536 -2.815 1.00 33.43 H new ATOM 0 HD2 TYR A 4 -5.381 -6.979 -0.398 1.00 74.23 H new ATOM 0 HE1 TYR A 4 -3.221 -7.077 -4.806 1.00 34.43 H new ATOM 0 HE2 TYR A 4 -6.705 -7.506 -2.388 1.00 14.43 H new ATOM 0 HH TYR A 4 -6.713 -7.813 -4.572 1.00 13.33 H new ATOM 58 N CYS A 5 -0.192 -4.656 -0.671 1.00 30.50 N ATOM 59 CA CYS A 5 0.902 -4.171 -1.459 1.00 43.11 C ATOM 60 C CYS A 5 1.247 -5.209 -2.534 1.00 60.34 C ATOM 61 O CYS A 5 1.704 -6.314 -2.221 1.00 14.22 O ATOM 62 CB CYS A 5 2.101 -3.916 -0.533 1.00 4.54 C ATOM 63 SG CYS A 5 1.672 -2.942 0.950 1.00 63.45 S ATOM 0 H CYS A 5 0.087 -5.232 0.123 1.00 30.50 H new ATOM 0 HA CYS A 5 0.636 -3.238 -1.955 1.00 43.11 H new ATOM 0 HB2 CYS A 5 2.521 -4.872 -0.222 1.00 4.54 H new ATOM 0 HB3 CYS A 5 2.878 -3.393 -1.091 1.00 4.54 H new ATOM 68 N ARG A 6 0.988 -4.876 -3.779 1.00 5.33 N ATOM 69 CA ARG A 6 1.260 -5.774 -4.902 1.00 53.22 C ATOM 70 C ARG A 6 2.511 -5.343 -5.641 1.00 30.21 C ATOM 71 O ARG A 6 2.803 -4.165 -5.721 1.00 21.52 O ATOM 72 CB ARG A 6 0.069 -5.838 -5.876 1.00 3.05 C ATOM 73 CG ARG A 6 -0.475 -4.476 -6.253 1.00 75.11 C ATOM 74 CD ARG A 6 -1.417 -4.532 -7.424 1.00 3.40 C ATOM 75 NE ARG A 6 -2.101 -3.238 -7.660 1.00 4.43 N ATOM 76 CZ ARG A 6 -2.331 -2.686 -8.864 1.00 23.24 C ATOM 77 NH1 ARG A 6 -1.671 -3.108 -9.920 1.00 12.44 N ATOM 78 NH2 ARG A 6 -3.173 -1.662 -8.986 1.00 62.33 N ATOM 0 H ARG A 6 0.584 -3.980 -4.051 1.00 5.33 H new ATOM 0 HA ARG A 6 1.416 -6.772 -4.491 1.00 53.22 H new ATOM 0 HB2 ARG A 6 0.378 -6.361 -6.781 1.00 3.05 H new ATOM 0 HB3 ARG A 6 -0.729 -6.427 -5.424 1.00 3.05 H new ATOM 0 HG2 ARG A 6 -0.993 -4.046 -5.396 1.00 75.11 H new ATOM 0 HG3 ARG A 6 0.355 -3.811 -6.491 1.00 75.11 H new ATOM 0 HD2 ARG A 6 -0.864 -4.816 -8.319 1.00 3.40 H new ATOM 0 HD3 ARG A 6 -2.163 -5.308 -7.251 1.00 3.40 H new ATOM 0 HE ARG A 6 -2.424 -2.724 -6.841 1.00 4.43 H new ATOM 0 HH11 ARG A 6 -0.983 -3.855 -9.826 1.00 12.44 H new ATOM 0 HH12 ARG A 6 -1.847 -2.688 -10.833 1.00 12.44 H new ATOM 0 HH21 ARG A 6 -3.648 -1.292 -8.163 1.00 62.33 H new ATOM 0 HH22 ARG A 6 -3.343 -1.248 -9.903 1.00 62.33 H new ATOM 92 N THR A 7 3.229 -6.290 -6.191 1.00 62.11 N ATOM 93 CA THR A 7 4.465 -6.000 -6.903 1.00 61.25 C ATOM 94 C THR A 7 4.213 -5.848 -8.408 1.00 22.13 C ATOM 95 O THR A 7 5.141 -5.691 -9.207 1.00 5.13 O ATOM 96 CB THR A 7 5.487 -7.123 -6.653 1.00 72.34 C ATOM 97 OG1 THR A 7 4.928 -8.389 -7.051 1.00 51.01 O ATOM 98 CG2 THR A 7 5.842 -7.192 -5.178 1.00 71.11 C ATOM 0 H THR A 7 2.982 -7.279 -6.163 1.00 62.11 H new ATOM 0 HA THR A 7 4.862 -5.057 -6.528 1.00 61.25 H new ATOM 0 HB THR A 7 6.383 -6.910 -7.236 1.00 72.34 H new ATOM 0 HG1 THR A 7 5.583 -9.100 -6.892 1.00 51.01 H new ATOM 0 HG21 THR A 7 6.566 -7.991 -5.015 1.00 71.11 H new ATOM 0 HG22 THR A 7 6.273 -6.242 -4.863 1.00 71.11 H new ATOM 0 HG23 THR A 7 4.942 -7.393 -4.596 1.00 71.11 H new ATOM 106 N GLY A 8 2.957 -5.855 -8.769 1.00 24.43 N ATOM 107 CA GLY A 8 2.571 -5.803 -10.134 1.00 62.22 C ATOM 108 C GLY A 8 1.109 -5.533 -10.230 1.00 44.13 C ATOM 109 O GLY A 8 0.637 -4.546 -9.678 1.00 3.31 O ATOM 0 H GLY A 8 2.177 -5.897 -8.113 1.00 24.43 H new ATOM 0 HA2 GLY A 8 3.130 -5.023 -10.651 1.00 62.22 H new ATOM 0 HA3 GLY A 8 2.810 -6.746 -10.626 1.00 62.22 H new ATOM 113 N ARG A 9 0.385 -6.401 -10.876 1.00 50.14 N ATOM 114 CA ARG A 9 -1.048 -6.239 -11.016 1.00 30.12 C ATOM 115 C ARG A 9 -1.790 -7.081 -9.971 1.00 2.00 C ATOM 116 O ARG A 9 -1.180 -7.855 -9.230 1.00 74.20 O ATOM 117 CB ARG A 9 -1.518 -6.668 -12.419 1.00 73.41 C ATOM 118 CG ARG A 9 -1.230 -8.120 -12.746 1.00 23.12 C ATOM 119 CD ARG A 9 -1.834 -8.536 -14.081 1.00 41.50 C ATOM 120 NE ARG A 9 -1.490 -9.922 -14.423 1.00 0.32 N ATOM 121 CZ ARG A 9 -2.235 -10.756 -15.163 1.00 25.45 C ATOM 122 NH1 ARG A 9 -3.439 -10.380 -15.601 1.00 2.04 N ATOM 123 NH2 ARG A 9 -1.768 -11.967 -15.460 1.00 75.10 N ATOM 0 H ARG A 9 0.761 -7.239 -11.321 1.00 50.14 H new ATOM 0 HA ARG A 9 -1.273 -5.183 -10.867 1.00 30.12 H new ATOM 0 HB2 ARG A 9 -2.591 -6.493 -12.501 1.00 73.41 H new ATOM 0 HB3 ARG A 9 -1.034 -6.035 -13.163 1.00 73.41 H new ATOM 0 HG2 ARG A 9 -0.152 -8.279 -12.771 1.00 23.12 H new ATOM 0 HG3 ARG A 9 -1.628 -8.755 -11.955 1.00 23.12 H new ATOM 0 HD2 ARG A 9 -2.918 -8.430 -14.039 1.00 41.50 H new ATOM 0 HD3 ARG A 9 -1.478 -7.868 -14.866 1.00 41.50 H new ATOM 0 HE ARG A 9 -0.605 -10.283 -14.066 1.00 0.32 H new ATOM 0 HH11 ARG A 9 -3.798 -9.453 -15.373 1.00 2.04 H new ATOM 0 HH12 ARG A 9 -4.000 -11.020 -16.163 1.00 2.04 H new ATOM 0 HH21 ARG A 9 -0.849 -12.255 -15.125 1.00 75.10 H new ATOM 0 HH22 ARG A 9 -2.330 -12.606 -16.022 1.00 75.10 H new ATOM 137 N CYS A 10 -3.085 -6.903 -9.920 1.00 4.44 N ATOM 138 CA CYS A 10 -3.993 -7.657 -9.088 1.00 13.42 C ATOM 139 C CYS A 10 -5.290 -7.766 -9.877 1.00 43.23 C ATOM 140 O CYS A 10 -5.424 -7.095 -10.899 1.00 41.13 O ATOM 141 CB CYS A 10 -4.214 -6.968 -7.722 1.00 32.04 C ATOM 142 SG CYS A 10 -4.789 -5.272 -7.832 1.00 62.12 S ATOM 0 H CYS A 10 -3.559 -6.196 -10.483 1.00 4.44 H new ATOM 0 HA CYS A 10 -3.590 -8.643 -8.856 1.00 13.42 H new ATOM 0 HB2 CYS A 10 -4.938 -7.548 -7.149 1.00 32.04 H new ATOM 0 HB3 CYS A 10 -3.278 -6.986 -7.164 1.00 32.04 H new ATOM 147 N ALA A 11 -6.231 -8.586 -9.447 1.00 53.51 N ATOM 148 CA ALA A 11 -7.504 -8.781 -10.188 1.00 11.02 C ATOM 149 C ALA A 11 -8.437 -7.549 -10.081 1.00 23.24 C ATOM 150 O ALA A 11 -9.585 -7.564 -10.530 1.00 10.25 O ATOM 151 CB ALA A 11 -8.211 -10.024 -9.683 1.00 0.10 C ATOM 0 H ALA A 11 -6.156 -9.136 -8.591 1.00 53.51 H new ATOM 0 HA ALA A 11 -7.256 -8.906 -11.242 1.00 11.02 H new ATOM 0 HB1 ALA A 11 -9.143 -10.160 -10.231 1.00 0.10 H new ATOM 0 HB2 ALA A 11 -7.571 -10.893 -9.834 1.00 0.10 H new ATOM 0 HB3 ALA A 11 -8.428 -9.913 -8.621 1.00 0.10 H new ATOM 157 N THR A 12 -7.922 -6.507 -9.507 1.00 20.15 N ATOM 158 CA THR A 12 -8.585 -5.241 -9.381 1.00 1.03 C ATOM 159 C THR A 12 -7.548 -4.177 -9.791 1.00 63.22 C ATOM 160 O THR A 12 -7.505 -3.067 -9.268 1.00 42.41 O ATOM 161 CB THR A 12 -9.086 -5.045 -7.912 1.00 23.50 C ATOM 162 OG1 THR A 12 -9.726 -3.772 -7.742 1.00 74.32 O ATOM 163 CG2 THR A 12 -7.957 -5.208 -6.910 1.00 43.44 C ATOM 0 H THR A 12 -6.989 -6.513 -9.095 1.00 20.15 H new ATOM 0 HA THR A 12 -9.468 -5.169 -10.015 1.00 1.03 H new ATOM 0 HB THR A 12 -9.823 -5.825 -7.721 1.00 23.50 H new ATOM 0 HG1 THR A 12 -9.247 -3.093 -8.262 1.00 74.32 H new ATOM 0 HG21 THR A 12 -8.343 -5.065 -5.901 1.00 43.44 H new ATOM 0 HG22 THR A 12 -7.534 -6.209 -6.998 1.00 43.44 H new ATOM 0 HG23 THR A 12 -7.183 -4.468 -7.111 1.00 43.44 H new ATOM 171 N ARG A 13 -6.771 -4.564 -10.812 1.00 54.42 N ATOM 172 CA ARG A 13 -5.613 -3.843 -11.360 1.00 21.05 C ATOM 173 C ARG A 13 -5.891 -2.348 -11.580 1.00 34.34 C ATOM 174 O ARG A 13 -5.052 -1.516 -11.225 1.00 11.31 O ATOM 175 CB ARG A 13 -5.188 -4.546 -12.690 1.00 31.11 C ATOM 176 CG ARG A 13 -3.805 -4.180 -13.274 1.00 52.12 C ATOM 177 CD ARG A 13 -3.700 -2.762 -13.777 1.00 12.45 C ATOM 178 NE ARG A 13 -4.631 -2.490 -14.881 1.00 53.13 N ATOM 179 CZ ARG A 13 -4.769 -1.315 -15.500 1.00 15.12 C ATOM 180 NH1 ARG A 13 -4.082 -0.261 -15.094 1.00 2.30 N ATOM 181 NH2 ARG A 13 -5.626 -1.197 -16.506 1.00 31.44 N ATOM 0 H ARG A 13 -6.944 -5.439 -11.306 1.00 54.42 H new ATOM 0 HA ARG A 13 -4.800 -3.881 -10.635 1.00 21.05 H new ATOM 0 HB2 ARG A 13 -5.210 -5.623 -12.524 1.00 31.11 H new ATOM 0 HB3 ARG A 13 -5.942 -4.324 -13.445 1.00 31.11 H new ATOM 0 HG2 ARG A 13 -3.046 -4.338 -12.508 1.00 52.12 H new ATOM 0 HG3 ARG A 13 -3.578 -4.862 -14.093 1.00 52.12 H new ATOM 0 HD2 ARG A 13 -3.901 -2.072 -12.957 1.00 12.45 H new ATOM 0 HD3 ARG A 13 -2.680 -2.572 -14.110 1.00 12.45 H new ATOM 0 HE ARG A 13 -5.219 -3.260 -15.200 1.00 53.13 H new ATOM 0 HH11 ARG A 13 -3.442 -0.343 -14.304 1.00 2.30 H new ATOM 0 HH12 ARG A 13 -4.192 0.634 -15.571 1.00 2.30 H new ATOM 0 HH21 ARG A 13 -6.177 -2.002 -16.804 1.00 31.44 H new ATOM 0 HH22 ARG A 13 -5.734 -0.301 -16.981 1.00 31.44 H new ATOM 195 N GLU A 14 -7.064 -2.015 -12.142 1.00 30.32 N ATOM 196 CA GLU A 14 -7.399 -0.615 -12.448 1.00 32.32 C ATOM 197 C GLU A 14 -7.336 0.253 -11.197 1.00 33.21 C ATOM 198 O GLU A 14 -6.948 1.427 -11.257 1.00 40.44 O ATOM 199 CB GLU A 14 -8.788 -0.488 -13.089 1.00 50.10 C ATOM 200 CG GLU A 14 -9.153 0.947 -13.454 1.00 25.42 C ATOM 201 CD GLU A 14 -10.549 1.096 -13.980 1.00 42.11 C ATOM 202 OE1 GLU A 14 -11.479 1.289 -13.166 1.00 3.43 O ATOM 203 OE2 GLU A 14 -10.741 1.050 -15.211 1.00 4.33 O ATOM 0 H GLU A 14 -7.789 -2.688 -12.391 1.00 30.32 H new ATOM 0 HA GLU A 14 -6.655 -0.265 -13.163 1.00 32.32 H new ATOM 0 HB2 GLU A 14 -8.824 -1.105 -13.987 1.00 50.10 H new ATOM 0 HB3 GLU A 14 -9.536 -0.882 -12.401 1.00 50.10 H new ATOM 0 HG2 GLU A 14 -9.036 1.578 -12.573 1.00 25.42 H new ATOM 0 HG3 GLU A 14 -8.451 1.312 -14.203 1.00 25.42 H new ATOM 210 N SER A 15 -7.695 -0.320 -10.074 1.00 40.00 N ATOM 211 CA SER A 15 -7.685 0.388 -8.844 1.00 53.55 C ATOM 212 C SER A 15 -6.272 0.456 -8.278 1.00 21.45 C ATOM 213 O SER A 15 -5.865 -0.354 -7.457 1.00 32.13 O ATOM 214 CB SER A 15 -8.678 -0.226 -7.830 1.00 11.15 C ATOM 215 OG SER A 15 -8.719 0.502 -6.609 1.00 50.23 O ATOM 0 H SER A 15 -8.000 -1.291 -10.001 1.00 40.00 H new ATOM 0 HA SER A 15 -8.018 1.408 -9.036 1.00 53.55 H new ATOM 0 HB2 SER A 15 -9.675 -0.250 -8.270 1.00 11.15 H new ATOM 0 HB3 SER A 15 -8.394 -1.258 -7.626 1.00 11.15 H new ATOM 0 HG SER A 15 -9.360 0.081 -5.998 1.00 50.23 H new ATOM 221 N LEU A 16 -5.498 1.348 -8.809 1.00 61.05 N ATOM 222 CA LEU A 16 -4.217 1.628 -8.263 1.00 60.40 C ATOM 223 C LEU A 16 -4.417 2.870 -7.447 1.00 62.23 C ATOM 224 O LEU A 16 -4.719 3.939 -7.975 1.00 12.12 O ATOM 225 CB LEU A 16 -3.148 1.778 -9.387 1.00 31.55 C ATOM 226 CG LEU A 16 -1.647 1.977 -9.004 1.00 45.10 C ATOM 227 CD1 LEU A 16 -0.806 1.982 -10.259 1.00 63.03 C ATOM 228 CD2 LEU A 16 -1.437 3.288 -8.276 1.00 22.40 C ATOM 0 H LEU A 16 -5.739 1.900 -9.632 1.00 61.05 H new ATOM 0 HA LEU A 16 -3.830 0.821 -7.640 1.00 60.40 H new ATOM 0 HB2 LEU A 16 -3.209 0.889 -10.015 1.00 31.55 H new ATOM 0 HB3 LEU A 16 -3.442 2.626 -10.005 1.00 31.55 H new ATOM 0 HG LEU A 16 -1.354 1.158 -8.347 1.00 45.10 H new ATOM 0 HD11 LEU A 16 0.242 2.121 -9.994 1.00 63.03 H new ATOM 0 HD12 LEU A 16 -0.926 1.033 -10.781 1.00 63.03 H new ATOM 0 HD13 LEU A 16 -1.127 2.796 -10.909 1.00 63.03 H new ATOM 0 HD21 LEU A 16 -0.383 3.398 -8.022 1.00 22.40 H new ATOM 0 HD22 LEU A 16 -1.744 4.114 -8.918 1.00 22.40 H new ATOM 0 HD23 LEU A 16 -2.033 3.297 -7.363 1.00 22.40 H new ATOM 240 N SER A 17 -4.289 2.719 -6.190 1.00 42.25 N ATOM 241 CA SER A 17 -4.607 3.767 -5.276 1.00 70.24 C ATOM 242 C SER A 17 -3.372 4.479 -4.772 1.00 51.31 C ATOM 243 O SER A 17 -3.441 5.630 -4.319 1.00 51.30 O ATOM 244 CB SER A 17 -5.435 3.193 -4.139 1.00 31.13 C ATOM 245 OG SER A 17 -4.778 2.093 -3.523 1.00 34.32 O ATOM 0 H SER A 17 -3.958 1.861 -5.750 1.00 42.25 H new ATOM 0 HA SER A 17 -5.192 4.525 -5.797 1.00 70.24 H new ATOM 0 HB2 SER A 17 -5.623 3.968 -3.397 1.00 31.13 H new ATOM 0 HB3 SER A 17 -6.405 2.873 -4.519 1.00 31.13 H new ATOM 0 HG SER A 17 -4.962 2.099 -2.561 1.00 34.32 H new ATOM 251 N GLY A 18 -2.258 3.818 -4.870 1.00 61.15 N ATOM 252 CA GLY A 18 -1.032 4.376 -4.423 1.00 71.25 C ATOM 253 C GLY A 18 0.110 3.533 -4.866 1.00 11.24 C ATOM 254 O GLY A 18 -0.096 2.390 -5.294 1.00 34.30 O ATOM 0 H GLY A 18 -2.181 2.880 -5.262 1.00 61.15 H new ATOM 0 HA2 GLY A 18 -0.920 5.387 -4.815 1.00 71.25 H new ATOM 0 HA3 GLY A 18 -1.035 4.454 -3.336 1.00 71.25 H new ATOM 258 N VAL A 19 1.290 4.081 -4.810 1.00 64.23 N ATOM 259 CA VAL A 19 2.502 3.372 -5.182 1.00 53.14 C ATOM 260 C VAL A 19 3.628 3.666 -4.253 1.00 34.24 C ATOM 261 O VAL A 19 3.726 4.762 -3.693 1.00 62.54 O ATOM 262 CB VAL A 19 2.977 3.663 -6.630 1.00 12.51 C ATOM 263 CG1 VAL A 19 2.166 2.887 -7.627 1.00 21.20 C ATOM 264 CG2 VAL A 19 2.900 5.150 -6.933 1.00 23.44 C ATOM 0 H VAL A 19 1.450 5.041 -4.503 1.00 64.23 H new ATOM 0 HA VAL A 19 2.227 2.319 -5.118 1.00 53.14 H new ATOM 0 HB VAL A 19 4.017 3.345 -6.711 1.00 12.51 H new ATOM 0 HG11 VAL A 19 2.519 3.109 -8.634 1.00 21.20 H new ATOM 0 HG12 VAL A 19 2.273 1.820 -7.432 1.00 21.20 H new ATOM 0 HG13 VAL A 19 1.116 3.168 -7.540 1.00 21.20 H new ATOM 0 HG21 VAL A 19 3.238 5.331 -7.953 1.00 23.44 H new ATOM 0 HG22 VAL A 19 1.870 5.490 -6.826 1.00 23.44 H new ATOM 0 HG23 VAL A 19 3.537 5.696 -6.238 1.00 23.44 H new ATOM 274 N CYS A 20 4.444 2.698 -4.084 1.00 30.34 N ATOM 275 CA CYS A 20 5.637 2.809 -3.328 1.00 71.11 C ATOM 276 C CYS A 20 6.668 1.901 -3.922 1.00 24.10 C ATOM 277 O CYS A 20 6.538 0.702 -3.890 1.00 31.43 O ATOM 278 CB CYS A 20 5.394 2.512 -1.830 1.00 45.32 C ATOM 279 SG CYS A 20 4.472 0.993 -1.457 1.00 51.53 S ATOM 0 H CYS A 20 4.297 1.770 -4.482 1.00 30.34 H new ATOM 0 HA CYS A 20 6.000 3.836 -3.373 1.00 71.11 H new ATOM 0 HB2 CYS A 20 6.361 2.458 -1.330 1.00 45.32 H new ATOM 0 HB3 CYS A 20 4.857 3.355 -1.396 1.00 45.32 H new ATOM 284 N GLU A 21 7.679 2.452 -4.497 1.00 65.33 N ATOM 285 CA GLU A 21 8.677 1.624 -5.079 1.00 21.30 C ATOM 286 C GLU A 21 9.786 1.484 -4.083 1.00 5.55 C ATOM 287 O GLU A 21 10.481 2.443 -3.756 1.00 64.14 O ATOM 288 CB GLU A 21 9.174 2.188 -6.393 1.00 42.33 C ATOM 289 CG GLU A 21 10.158 1.274 -7.098 1.00 62.34 C ATOM 290 CD GLU A 21 10.739 1.871 -8.342 1.00 42.45 C ATOM 291 OE1 GLU A 21 11.630 2.728 -8.226 1.00 3.43 O ATOM 292 OE2 GLU A 21 10.341 1.472 -9.456 1.00 41.41 O ATOM 0 H GLU A 21 7.837 3.457 -4.577 1.00 65.33 H new ATOM 0 HA GLU A 21 8.260 0.645 -5.314 1.00 21.30 H new ATOM 0 HB2 GLU A 21 8.323 2.370 -7.049 1.00 42.33 H new ATOM 0 HB3 GLU A 21 9.649 3.152 -6.211 1.00 42.33 H new ATOM 0 HG2 GLU A 21 10.967 1.025 -6.411 1.00 62.34 H new ATOM 0 HG3 GLU A 21 9.657 0.340 -7.352 1.00 62.34 H new ATOM 299 N ILE A 22 9.908 0.300 -3.570 1.00 53.44 N ATOM 300 CA ILE A 22 10.803 0.017 -2.499 1.00 61.41 C ATOM 301 C ILE A 22 11.744 -1.073 -2.949 1.00 11.23 C ATOM 302 O ILE A 22 11.307 -2.060 -3.542 1.00 72.31 O ATOM 303 CB ILE A 22 9.993 -0.465 -1.263 1.00 10.20 C ATOM 304 CG1 ILE A 22 8.841 0.519 -0.997 1.00 22.23 C ATOM 305 CG2 ILE A 22 10.900 -0.568 -0.037 1.00 25.21 C ATOM 306 CD1 ILE A 22 7.899 0.077 0.064 1.00 2.35 C ATOM 0 H ILE A 22 9.378 -0.510 -3.892 1.00 53.44 H new ATOM 0 HA ILE A 22 11.366 0.910 -2.226 1.00 61.41 H new ATOM 0 HB ILE A 22 9.583 -1.455 -1.465 1.00 10.20 H new ATOM 0 HG12 ILE A 22 9.260 1.485 -0.716 1.00 22.23 H new ATOM 0 HG13 ILE A 22 8.285 0.669 -1.922 1.00 22.23 H new ATOM 0 HG21 ILE A 22 10.317 -0.907 0.819 1.00 25.21 H new ATOM 0 HG22 ILE A 22 11.701 -1.280 -0.236 1.00 25.21 H new ATOM 0 HG23 ILE A 22 11.330 0.410 0.181 1.00 25.21 H new ATOM 0 HD11 ILE A 22 7.117 0.825 0.191 1.00 2.35 H new ATOM 0 HD12 ILE A 22 7.449 -0.874 -0.222 1.00 2.35 H new ATOM 0 HD13 ILE A 22 8.440 -0.045 1.003 1.00 2.35 H new ATOM 318 N SER A 23 13.019 -0.882 -2.691 1.00 51.32 N ATOM 319 CA SER A 23 14.103 -1.805 -3.071 1.00 74.04 C ATOM 320 C SER A 23 14.096 -2.108 -4.585 1.00 61.31 C ATOM 321 O SER A 23 14.475 -3.194 -5.021 1.00 1.32 O ATOM 322 CB SER A 23 14.076 -3.103 -2.203 1.00 13.24 C ATOM 323 OG SER A 23 12.841 -3.811 -2.298 1.00 20.21 O ATOM 0 H SER A 23 13.357 -0.057 -2.195 1.00 51.32 H new ATOM 0 HA SER A 23 15.049 -1.304 -2.863 1.00 74.04 H new ATOM 0 HB2 SER A 23 14.889 -3.759 -2.514 1.00 13.24 H new ATOM 0 HB3 SER A 23 14.259 -2.841 -1.161 1.00 13.24 H new ATOM 0 HG SER A 23 12.316 -3.454 -3.045 1.00 20.21 H new ATOM 329 N GLY A 24 13.696 -1.114 -5.374 1.00 54.51 N ATOM 330 CA GLY A 24 13.680 -1.251 -6.821 1.00 61.31 C ATOM 331 C GLY A 24 12.496 -2.047 -7.336 1.00 21.35 C ATOM 332 O GLY A 24 12.398 -2.332 -8.531 1.00 15.13 O ATOM 0 H GLY A 24 13.379 -0.207 -5.032 1.00 54.51 H new ATOM 0 HA2 GLY A 24 13.666 -0.259 -7.273 1.00 61.31 H new ATOM 0 HA3 GLY A 24 14.602 -1.735 -7.143 1.00 61.31 H new ATOM 336 N ARG A 25 11.606 -2.403 -6.451 1.00 61.52 N ATOM 337 CA ARG A 25 10.432 -3.150 -6.792 1.00 34.15 C ATOM 338 C ARG A 25 9.239 -2.234 -6.588 1.00 41.22 C ATOM 339 O ARG A 25 9.183 -1.517 -5.588 1.00 35.22 O ATOM 340 CB ARG A 25 10.356 -4.375 -5.880 1.00 50.12 C ATOM 341 CG ARG A 25 9.230 -5.321 -6.190 1.00 10.23 C ATOM 342 CD ARG A 25 9.314 -6.578 -5.332 1.00 23.54 C ATOM 343 NE ARG A 25 10.549 -7.336 -5.578 1.00 14.43 N ATOM 344 CZ ARG A 25 10.847 -8.532 -5.041 1.00 62.22 C ATOM 345 NH1 ARG A 25 10.001 -9.123 -4.199 1.00 64.14 N ATOM 346 NH2 ARG A 25 11.990 -9.138 -5.359 1.00 21.40 N ATOM 0 H ARG A 25 11.679 -2.178 -5.459 1.00 61.52 H new ATOM 0 HA ARG A 25 10.449 -3.495 -7.826 1.00 34.15 H new ATOM 0 HB2 ARG A 25 11.298 -4.919 -5.946 1.00 50.12 H new ATOM 0 HB3 ARG A 25 10.255 -4.037 -4.849 1.00 50.12 H new ATOM 0 HG2 ARG A 25 8.276 -4.823 -6.018 1.00 10.23 H new ATOM 0 HG3 ARG A 25 9.261 -5.595 -7.245 1.00 10.23 H new ATOM 0 HD2 ARG A 25 9.263 -6.301 -4.279 1.00 23.54 H new ATOM 0 HD3 ARG A 25 8.453 -7.214 -5.536 1.00 23.54 H new ATOM 0 HE ARG A 25 11.236 -6.921 -6.207 1.00 14.43 H new ATOM 0 HH11 ARG A 25 9.120 -8.668 -3.958 1.00 64.14 H new ATOM 0 HH12 ARG A 25 10.234 -10.030 -3.795 1.00 64.14 H new ATOM 0 HH21 ARG A 25 12.639 -8.695 -6.010 1.00 21.40 H new ATOM 0 HH22 ARG A 25 12.217 -10.045 -4.952 1.00 21.40 H new ATOM 360 N LEU A 26 8.289 -2.239 -7.496 1.00 23.43 N ATOM 361 CA LEU A 26 7.214 -1.292 -7.389 1.00 44.44 C ATOM 362 C LEU A 26 6.080 -1.941 -6.633 1.00 54.04 C ATOM 363 O LEU A 26 5.505 -2.936 -7.073 1.00 70.54 O ATOM 364 CB LEU A 26 6.680 -0.880 -8.775 1.00 44.30 C ATOM 365 CG LEU A 26 6.027 0.527 -8.902 1.00 25.32 C ATOM 366 CD1 LEU A 26 5.222 0.932 -7.701 1.00 4.42 C ATOM 367 CD2 LEU A 26 7.024 1.582 -9.294 1.00 62.53 C ATOM 0 H LEU A 26 8.241 -2.872 -8.295 1.00 23.43 H new ATOM 0 HA LEU A 26 7.591 -0.405 -6.879 1.00 44.44 H new ATOM 0 HB2 LEU A 26 7.507 -0.933 -9.484 1.00 44.30 H new ATOM 0 HB3 LEU A 26 5.945 -1.622 -9.087 1.00 44.30 H new ATOM 0 HG LEU A 26 5.309 0.439 -9.717 1.00 25.32 H new ATOM 0 HD11 LEU A 26 4.799 1.923 -7.864 1.00 4.42 H new ATOM 0 HD12 LEU A 26 4.416 0.215 -7.544 1.00 4.42 H new ATOM 0 HD13 LEU A 26 5.866 0.953 -6.822 1.00 4.42 H new ATOM 0 HD21 LEU A 26 6.522 2.547 -9.370 1.00 62.53 H new ATOM 0 HD22 LEU A 26 7.808 1.640 -8.539 1.00 62.53 H new ATOM 0 HD23 LEU A 26 7.465 1.326 -10.257 1.00 62.53 H new ATOM 379 N TYR A 27 5.779 -1.390 -5.514 1.00 51.04 N ATOM 380 CA TYR A 27 4.682 -1.819 -4.726 1.00 13.31 C ATOM 381 C TYR A 27 3.481 -0.929 -5.003 1.00 21.52 C ATOM 382 O TYR A 27 3.440 0.232 -4.614 1.00 12.30 O ATOM 383 CB TYR A 27 5.063 -1.836 -3.241 1.00 13.32 C ATOM 384 CG TYR A 27 6.068 -2.906 -2.890 1.00 25.44 C ATOM 385 CD1 TYR A 27 5.651 -4.196 -2.594 1.00 72.13 C ATOM 386 CD2 TYR A 27 7.432 -2.635 -2.859 1.00 21.03 C ATOM 387 CE1 TYR A 27 6.560 -5.183 -2.275 1.00 54.34 C ATOM 388 CE2 TYR A 27 8.347 -3.621 -2.540 1.00 60.33 C ATOM 389 CZ TYR A 27 7.904 -4.890 -2.247 1.00 30.53 C ATOM 390 OH TYR A 27 8.810 -5.876 -1.941 1.00 64.24 O ATOM 0 H TYR A 27 6.300 -0.611 -5.111 1.00 51.04 H new ATOM 0 HA TYR A 27 4.411 -2.840 -4.994 1.00 13.31 H new ATOM 0 HB2 TYR A 27 5.470 -0.863 -2.967 1.00 13.32 H new ATOM 0 HB3 TYR A 27 4.163 -1.984 -2.645 1.00 13.32 H new ATOM 0 HD1 TYR A 27 4.597 -4.431 -2.614 1.00 72.13 H new ATOM 0 HD2 TYR A 27 7.782 -1.639 -3.088 1.00 21.03 H new ATOM 0 HE1 TYR A 27 6.218 -6.182 -2.048 1.00 54.34 H new ATOM 0 HE2 TYR A 27 9.403 -3.396 -2.521 1.00 60.33 H new ATOM 0 HH TYR A 27 9.717 -5.506 -1.965 1.00 64.24 H new ATOM 400 N ARG A 28 2.552 -1.463 -5.743 1.00 25.52 N ATOM 401 CA ARG A 28 1.319 -0.782 -6.050 1.00 45.52 C ATOM 402 C ARG A 28 0.310 -1.129 -5.024 1.00 12.30 C ATOM 403 O ARG A 28 0.352 -2.215 -4.437 1.00 72.33 O ATOM 404 CB ARG A 28 0.782 -1.186 -7.417 1.00 25.42 C ATOM 405 CG ARG A 28 1.513 -0.601 -8.589 1.00 0.22 C ATOM 406 CD ARG A 28 1.092 -1.271 -9.868 1.00 22.53 C ATOM 407 NE ARG A 28 1.819 -0.757 -11.040 1.00 23.50 N ATOM 408 CZ ARG A 28 2.607 -1.497 -11.839 1.00 44.34 C ATOM 409 NH1 ARG A 28 3.005 -2.694 -11.440 1.00 1.51 N ATOM 410 NH2 ARG A 28 3.052 -1.004 -12.992 1.00 4.10 N ATOM 0 H ARG A 28 2.626 -2.393 -6.156 1.00 25.52 H new ATOM 0 HA ARG A 28 1.516 0.290 -6.060 1.00 45.52 H new ATOM 0 HB2 ARG A 28 0.814 -2.273 -7.495 1.00 25.42 H new ATOM 0 HB3 ARG A 28 -0.266 -0.892 -7.479 1.00 25.42 H new ATOM 0 HG2 ARG A 28 1.314 0.469 -8.651 1.00 0.22 H new ATOM 0 HG3 ARG A 28 2.588 -0.718 -8.448 1.00 0.22 H new ATOM 0 HD2 ARG A 28 1.259 -2.345 -9.784 1.00 22.53 H new ATOM 0 HD3 ARG A 28 0.022 -1.125 -10.016 1.00 22.53 H new ATOM 0 HE ARG A 28 1.717 0.233 -11.262 1.00 23.50 H new ATOM 0 HH11 ARG A 28 2.714 -3.051 -10.530 1.00 1.51 H new ATOM 0 HH12 ARG A 28 3.603 -3.260 -12.042 1.00 1.51 H new ATOM 0 HH21 ARG A 28 2.796 -0.058 -13.275 1.00 4.10 H new ATOM 0 HH22 ARG A 28 3.650 -1.572 -13.593 1.00 4.10 H new ATOM 424 N LEU A 29 -0.574 -0.252 -4.796 1.00 42.14 N ATOM 425 CA LEU A 29 -1.598 -0.487 -3.866 1.00 31.22 C ATOM 426 C LEU A 29 -2.905 -0.605 -4.600 1.00 50.32 C ATOM 427 O LEU A 29 -3.273 0.285 -5.362 1.00 43.02 O ATOM 428 CB LEU A 29 -1.652 0.661 -2.853 1.00 32.43 C ATOM 429 CG LEU A 29 -0.325 0.992 -2.159 1.00 60.10 C ATOM 430 CD1 LEU A 29 -0.491 2.094 -1.145 1.00 21.34 C ATOM 431 CD2 LEU A 29 0.274 -0.225 -1.516 1.00 24.12 C ATOM 0 H LEU A 29 -0.611 0.660 -5.252 1.00 42.14 H new ATOM 0 HA LEU A 29 -1.405 -1.413 -3.325 1.00 31.22 H new ATOM 0 HB2 LEU A 29 -2.008 1.556 -3.363 1.00 32.43 H new ATOM 0 HB3 LEU A 29 -2.390 0.414 -2.089 1.00 32.43 H new ATOM 0 HG LEU A 29 0.360 1.343 -2.930 1.00 60.10 H new ATOM 0 HD11 LEU A 29 0.469 2.302 -0.673 1.00 21.34 H new ATOM 0 HD12 LEU A 29 -0.854 2.994 -1.642 1.00 21.34 H new ATOM 0 HD13 LEU A 29 -1.209 1.784 -0.385 1.00 21.34 H new ATOM 0 HD21 LEU A 29 1.213 0.044 -1.033 1.00 24.12 H new ATOM 0 HD22 LEU A 29 -0.417 -0.620 -0.771 1.00 24.12 H new ATOM 0 HD23 LEU A 29 0.461 -0.983 -2.276 1.00 24.12 H new ATOM 443 N CYS A 30 -3.559 -1.713 -4.442 1.00 41.40 N ATOM 444 CA CYS A 30 -4.892 -1.870 -4.949 1.00 31.03 C ATOM 445 C CYS A 30 -5.748 -2.261 -3.811 1.00 14.21 C ATOM 446 O CYS A 30 -5.295 -3.001 -2.917 1.00 62.03 O ATOM 447 CB CYS A 30 -4.998 -2.830 -6.155 1.00 52.31 C ATOM 448 SG CYS A 30 -4.427 -4.515 -5.962 1.00 74.30 S ATOM 0 H CYS A 30 -3.189 -2.533 -3.961 1.00 41.40 H new ATOM 0 HA CYS A 30 -5.234 -0.924 -5.368 1.00 31.03 H new ATOM 0 HB2 CYS A 30 -6.045 -2.868 -6.457 1.00 52.31 H new ATOM 0 HB3 CYS A 30 -4.444 -2.385 -6.982 1.00 52.31 H new ATOM 453 N CYS A 31 -6.939 -1.771 -3.770 1.00 73.24 N ATOM 454 CA CYS A 31 -7.696 -1.974 -2.600 1.00 34.41 C ATOM 455 C CYS A 31 -9.114 -2.401 -2.895 1.00 21.23 C ATOM 456 O CYS A 31 -9.697 -2.029 -3.912 1.00 74.40 O ATOM 457 CB CYS A 31 -7.668 -0.707 -1.763 1.00 74.40 C ATOM 458 SG CYS A 31 -8.273 -0.935 -0.086 1.00 34.53 S ATOM 0 H CYS A 31 -7.394 -1.242 -4.514 1.00 73.24 H new ATOM 0 HA CYS A 31 -7.245 -2.793 -2.040 1.00 34.41 H new ATOM 0 HB2 CYS A 31 -6.646 -0.331 -1.723 1.00 74.40 H new ATOM 0 HB3 CYS A 31 -8.269 0.057 -2.256 1.00 74.40 H new ATOM 463 N ARG A 32 -9.636 -3.191 -2.002 1.00 51.24 N ATOM 464 CA ARG A 32 -10.977 -3.714 -2.045 1.00 1.23 C ATOM 465 C ARG A 32 -11.845 -2.950 -1.047 1.00 63.02 C ATOM 466 O ARG A 32 -11.427 -2.747 0.116 1.00 42.41 O ATOM 467 CB ARG A 32 -10.926 -5.187 -1.653 1.00 31.20 C ATOM 468 CG ARG A 32 -12.269 -5.862 -1.489 1.00 73.35 C ATOM 469 CD ARG A 32 -12.078 -7.270 -0.970 1.00 1.32 C ATOM 470 NE ARG A 32 -13.345 -7.939 -0.701 1.00 12.20 N ATOM 471 CZ ARG A 32 -13.475 -9.074 -0.010 1.00 55.24 C ATOM 472 NH1 ARG A 32 -12.398 -9.696 0.463 1.00 73.21 N ATOM 473 NH2 ARG A 32 -14.676 -9.587 0.199 1.00 41.40 N ATOM 0 H ARG A 32 -9.115 -3.505 -1.183 1.00 51.24 H new ATOM 0 HA ARG A 32 -11.398 -3.605 -3.044 1.00 1.23 H new ATOM 0 HB2 ARG A 32 -10.357 -5.727 -2.410 1.00 31.20 H new ATOM 0 HB3 ARG A 32 -10.376 -5.277 -0.716 1.00 31.20 H new ATOM 0 HG2 ARG A 32 -12.890 -5.292 -0.798 1.00 73.35 H new ATOM 0 HG3 ARG A 32 -12.793 -5.885 -2.444 1.00 73.35 H new ATOM 0 HD2 ARG A 32 -11.512 -7.850 -1.699 1.00 1.32 H new ATOM 0 HD3 ARG A 32 -11.485 -7.240 -0.056 1.00 1.32 H new ATOM 0 HE ARG A 32 -14.194 -7.509 -1.067 1.00 12.20 H new ATOM 0 HH11 ARG A 32 -11.470 -9.306 0.298 1.00 73.21 H new ATOM 0 HH12 ARG A 32 -12.500 -10.563 0.991 1.00 73.21 H new ATOM 0 HH21 ARG A 32 -15.503 -9.116 -0.168 1.00 41.40 H new ATOM 0 HH22 ARG A 32 -14.775 -10.454 0.727 1.00 41.40 H new ATOM 488 N ALA B 101 -9.250 5.613 -5.626 1.00 13.40 N ATOM 489 CA ALA B 101 -8.933 5.539 -4.223 1.00 73.10 C ATOM 490 C ALA B 101 -7.585 6.195 -3.977 1.00 1.40 C ATOM 491 O ALA B 101 -6.724 6.198 -4.865 1.00 71.44 O ATOM 492 CB ALA B 101 -8.914 4.081 -3.774 1.00 33.12 C ATOM 0 HA ALA B 101 -9.692 6.066 -3.645 1.00 73.10 H new ATOM 0 HB1 ALA B 101 -8.674 4.030 -2.712 1.00 33.12 H new ATOM 0 HB2 ALA B 101 -9.893 3.634 -3.946 1.00 33.12 H new ATOM 0 HB3 ALA B 101 -8.161 3.535 -4.343 1.00 33.12 H new ATOM 498 N THR B 102 -7.413 6.771 -2.817 1.00 0.41 N ATOM 499 CA THR B 102 -6.167 7.381 -2.458 1.00 23.02 C ATOM 500 C THR B 102 -5.534 6.609 -1.318 1.00 55.41 C ATOM 501 O THR B 102 -6.069 6.575 -0.219 1.00 43.43 O ATOM 502 CB THR B 102 -6.386 8.844 -2.033 1.00 45.22 C ATOM 503 OG1 THR B 102 -6.940 9.581 -3.136 1.00 74.45 O ATOM 504 CG2 THR B 102 -5.084 9.491 -1.573 1.00 32.12 C ATOM 0 H THR B 102 -8.134 6.829 -2.097 1.00 0.41 H new ATOM 0 HA THR B 102 -5.506 7.364 -3.324 1.00 23.02 H new ATOM 0 HB THR B 102 -7.079 8.859 -1.192 1.00 45.22 H new ATOM 0 HG1 THR B 102 -7.082 10.513 -2.868 1.00 74.45 H new ATOM 0 HG21 THR B 102 -5.274 10.523 -1.280 1.00 32.12 H new ATOM 0 HG22 THR B 102 -4.685 8.940 -0.721 1.00 32.12 H new ATOM 0 HG23 THR B 102 -4.361 9.473 -2.388 1.00 32.12 H new ATOM 512 N CYS B 103 -4.422 5.984 -1.580 1.00 71.11 N ATOM 513 CA CYS B 103 -3.727 5.237 -0.565 1.00 52.55 C ATOM 514 C CYS B 103 -2.243 5.526 -0.697 1.00 31.34 C ATOM 515 O CYS B 103 -1.818 6.135 -1.690 1.00 32.54 O ATOM 516 CB CYS B 103 -3.994 3.726 -0.718 1.00 23.05 C ATOM 517 SG CYS B 103 -5.772 3.247 -0.770 1.00 4.11 S ATOM 0 H CYS B 103 -3.972 5.976 -2.495 1.00 71.11 H new ATOM 0 HA CYS B 103 -4.083 5.536 0.421 1.00 52.55 H new ATOM 0 HB2 CYS B 103 -3.513 3.379 -1.633 1.00 23.05 H new ATOM 0 HB3 CYS B 103 -3.517 3.203 0.111 1.00 23.05 H new ATOM 522 N TYR B 104 -1.470 5.116 0.281 1.00 62.05 N ATOM 523 CA TYR B 104 -0.037 5.309 0.280 1.00 13.05 C ATOM 524 C TYR B 104 0.607 4.425 1.311 1.00 53.55 C ATOM 525 O TYR B 104 -0.036 4.045 2.305 1.00 21.40 O ATOM 526 CB TYR B 104 0.373 6.794 0.439 1.00 14.21 C ATOM 527 CG TYR B 104 -0.232 7.537 1.619 1.00 10.41 C ATOM 528 CD1 TYR B 104 0.310 7.433 2.890 1.00 32.35 C ATOM 529 CD2 TYR B 104 -1.336 8.367 1.442 1.00 55.03 C ATOM 530 CE1 TYR B 104 -0.225 8.132 3.950 1.00 13.54 C ATOM 531 CE2 TYR B 104 -1.883 9.068 2.497 1.00 42.31 C ATOM 532 CZ TYR B 104 -1.330 8.951 3.749 1.00 15.14 C ATOM 533 OH TYR B 104 -1.869 9.674 4.809 1.00 33.25 O ATOM 0 H TYR B 104 -1.821 4.634 1.109 1.00 62.05 H new ATOM 0 HA TYR B 104 0.333 5.014 -0.702 1.00 13.05 H new ATOM 0 HB2 TYR B 104 1.459 6.842 0.525 1.00 14.21 H new ATOM 0 HB3 TYR B 104 0.102 7.324 -0.474 1.00 14.21 H new ATOM 0 HD1 TYR B 104 1.165 6.794 3.052 1.00 32.35 H new ATOM 0 HD2 TYR B 104 -1.773 8.464 0.459 1.00 55.03 H new ATOM 0 HE1 TYR B 104 0.213 8.044 4.933 1.00 13.54 H new ATOM 0 HE2 TYR B 104 -2.741 9.705 2.339 1.00 42.31 H new ATOM 0 HH TYR B 104 -2.637 10.195 4.493 1.00 33.25 H new ATOM 543 N CYS B 105 1.843 4.082 1.075 1.00 11.32 N ATOM 544 CA CYS B 105 2.558 3.179 1.930 1.00 33.20 C ATOM 545 C CYS B 105 3.247 3.957 3.048 1.00 1.21 C ATOM 546 O CYS B 105 4.235 4.662 2.818 1.00 45.22 O ATOM 547 CB CYS B 105 3.578 2.401 1.101 1.00 22.33 C ATOM 548 SG CYS B 105 2.870 1.643 -0.396 1.00 60.12 S ATOM 0 H CYS B 105 2.384 4.423 0.280 1.00 11.32 H new ATOM 0 HA CYS B 105 1.863 2.474 2.385 1.00 33.20 H new ATOM 0 HB2 CYS B 105 4.387 3.072 0.811 1.00 22.33 H new ATOM 0 HB3 CYS B 105 4.018 1.620 1.721 1.00 22.33 H new ATOM 553 N ARG B 106 2.707 3.856 4.237 1.00 23.42 N ATOM 554 CA ARG B 106 3.249 4.546 5.392 1.00 4.41 C ATOM 555 C ARG B 106 4.140 3.633 6.213 1.00 20.01 C ATOM 556 O ARG B 106 3.895 2.445 6.317 1.00 43.04 O ATOM 557 CB ARG B 106 2.146 5.144 6.275 1.00 50.23 C ATOM 558 CG ARG B 106 0.978 4.224 6.514 1.00 54.12 C ATOM 559 CD ARG B 106 0.188 4.626 7.725 1.00 42.11 C ATOM 560 NE ARG B 106 -1.061 3.865 7.864 1.00 61.23 N ATOM 561 CZ ARG B 106 -1.646 3.567 9.027 1.00 40.30 C ATOM 562 NH1 ARG B 106 -0.967 3.683 10.165 1.00 43.14 N ATOM 563 NH2 ARG B 106 -2.889 3.101 9.051 1.00 13.35 N ATOM 0 H ARG B 106 1.879 3.294 4.437 1.00 23.42 H new ATOM 0 HA ARG B 106 3.853 5.368 5.009 1.00 4.41 H new ATOM 0 HB2 ARG B 106 2.577 5.422 7.237 1.00 50.23 H new ATOM 0 HB3 ARG B 106 1.782 6.061 5.811 1.00 50.23 H new ATOM 0 HG2 ARG B 106 0.328 4.227 5.639 1.00 54.12 H new ATOM 0 HG3 ARG B 106 1.339 3.203 6.639 1.00 54.12 H new ATOM 0 HD2 ARG B 106 0.798 4.481 8.617 1.00 42.11 H new ATOM 0 HD3 ARG B 106 -0.044 5.689 7.666 1.00 42.11 H new ATOM 0 HE ARG B 106 -1.514 3.541 7.010 1.00 61.23 H new ATOM 0 HH11 ARG B 106 0.002 4.000 10.150 1.00 43.14 H new ATOM 0 HH12 ARG B 106 -1.416 3.455 11.052 1.00 43.14 H new ATOM 0 HH21 ARG B 106 -3.401 2.969 8.179 1.00 13.35 H new ATOM 0 HH22 ARG B 106 -3.332 2.875 9.942 1.00 13.35 H new ATOM 577 N THR B 107 5.142 4.206 6.815 1.00 34.33 N ATOM 578 CA THR B 107 6.111 3.473 7.594 1.00 22.44 C ATOM 579 C THR B 107 5.706 3.406 9.070 1.00 32.35 C ATOM 580 O THR B 107 6.416 2.844 9.911 1.00 0.24 O ATOM 581 CB THR B 107 7.484 4.150 7.452 1.00 12.11 C ATOM 582 OG1 THR B 107 7.352 5.559 7.744 1.00 55.10 O ATOM 583 CG2 THR B 107 8.012 3.984 6.040 1.00 15.12 C ATOM 0 H THR B 107 5.316 5.211 6.781 1.00 34.33 H new ATOM 0 HA THR B 107 6.159 2.451 7.219 1.00 22.44 H new ATOM 0 HB THR B 107 8.181 3.684 8.149 1.00 12.11 H new ATOM 0 HG1 THR B 107 8.226 5.994 7.656 1.00 55.10 H new ATOM 0 HG21 THR B 107 8.985 4.469 5.956 1.00 15.12 H new ATOM 0 HG22 THR B 107 8.114 2.923 5.812 1.00 15.12 H new ATOM 0 HG23 THR B 107 7.317 4.441 5.336 1.00 15.12 H new ATOM 591 N GLY B 108 4.562 3.966 9.365 1.00 54.25 N ATOM 592 CA GLY B 108 4.075 4.020 10.697 1.00 14.03 C ATOM 593 C GLY B 108 2.673 4.511 10.699 1.00 31.14 C ATOM 594 O GLY B 108 1.764 3.797 10.298 1.00 13.54 O ATOM 0 H GLY B 108 3.946 4.397 8.675 1.00 54.25 H new ATOM 0 HA2 GLY B 108 4.125 3.031 11.153 1.00 14.03 H new ATOM 0 HA3 GLY B 108 4.702 4.679 11.297 1.00 14.03 H new ATOM 598 N ARG B 109 2.484 5.725 11.096 1.00 30.34 N ATOM 599 CA ARG B 109 1.168 6.317 11.099 1.00 44.31 C ATOM 600 C ARG B 109 1.013 7.244 9.893 1.00 33.13 C ATOM 601 O ARG B 109 1.960 7.438 9.134 1.00 2.00 O ATOM 602 CB ARG B 109 0.900 7.095 12.391 1.00 34.31 C ATOM 603 CG ARG B 109 1.930 8.177 12.684 1.00 72.21 C ATOM 604 CD ARG B 109 1.508 9.044 13.863 1.00 52.04 C ATOM 605 NE ARG B 109 2.531 10.034 14.227 1.00 23.11 N ATOM 606 CZ ARG B 109 2.299 11.332 14.514 1.00 22.10 C ATOM 607 NH1 ARG B 109 1.076 11.851 14.384 1.00 1.33 N ATOM 608 NH2 ARG B 109 3.302 12.107 14.918 1.00 54.32 N ATOM 0 H ARG B 109 3.227 6.341 11.428 1.00 30.34 H new ATOM 0 HA ARG B 109 0.439 5.509 11.039 1.00 44.31 H new ATOM 0 HB2 ARG B 109 -0.087 7.554 12.329 1.00 34.31 H new ATOM 0 HB3 ARG B 109 0.875 6.395 13.226 1.00 34.31 H new ATOM 0 HG2 ARG B 109 2.894 7.715 12.897 1.00 72.21 H new ATOM 0 HG3 ARG B 109 2.064 8.802 11.801 1.00 72.21 H new ATOM 0 HD2 ARG B 109 0.579 9.559 13.617 1.00 52.04 H new ATOM 0 HD3 ARG B 109 1.301 8.407 14.723 1.00 52.04 H new ATOM 0 HE ARG B 109 3.498 9.713 14.266 1.00 23.11 H new ATOM 0 HH11 ARG B 109 0.305 11.265 14.065 1.00 1.33 H new ATOM 0 HH12 ARG B 109 0.913 12.834 14.604 1.00 1.33 H new ATOM 0 HH21 ARG B 109 4.241 11.719 15.010 1.00 54.32 H new ATOM 0 HH22 ARG B 109 3.132 13.089 15.136 1.00 54.32 H new ATOM 622 N CYS B 110 -0.169 7.779 9.699 1.00 53.21 N ATOM 623 CA CYS B 110 -0.412 8.732 8.649 1.00 33.34 C ATOM 624 C CYS B 110 -1.441 9.701 9.137 1.00 42.35 C ATOM 625 O CYS B 110 -2.047 9.456 10.190 1.00 12.54 O ATOM 626 CB CYS B 110 -0.831 8.067 7.334 1.00 5.55 C ATOM 627 SG CYS B 110 -2.270 7.015 7.445 1.00 24.32 S ATOM 0 H CYS B 110 -0.989 7.564 10.267 1.00 53.21 H new ATOM 0 HA CYS B 110 0.515 9.256 8.418 1.00 33.34 H new ATOM 0 HB2 CYS B 110 -1.025 8.846 6.596 1.00 5.55 H new ATOM 0 HB3 CYS B 110 0.005 7.475 6.961 1.00 5.55 H new ATOM 695 N SER B 115 -7.661 4.114 9.808 1.00 40.02 N ATOM 696 CA SER B 115 -7.688 3.513 8.507 1.00 63.11 C ATOM 697 C SER B 115 -6.390 2.736 8.188 1.00 33.11 C ATOM 698 O SER B 115 -5.510 3.222 7.491 1.00 73.35 O ATOM 699 CB SER B 115 -7.991 4.598 7.435 1.00 73.42 C ATOM 700 OG SER B 115 -8.109 4.071 6.111 1.00 70.54 O ATOM 0 HA SER B 115 -8.488 2.772 8.493 1.00 63.11 H new ATOM 0 HB2 SER B 115 -8.917 5.110 7.698 1.00 73.42 H new ATOM 0 HB3 SER B 115 -7.198 5.346 7.451 1.00 73.42 H new ATOM 0 HG SER B 115 -8.040 4.801 5.461 1.00 70.54 H new ATOM 706 N LEU B 116 -6.220 1.597 8.810 1.00 12.23 N ATOM 707 CA LEU B 116 -5.170 0.693 8.428 1.00 11.32 C ATOM 708 C LEU B 116 -5.840 -0.370 7.616 1.00 40.22 C ATOM 709 O LEU B 116 -6.656 -1.128 8.126 1.00 32.44 O ATOM 710 CB LEU B 116 -4.383 0.153 9.660 1.00 53.53 C ATOM 711 CG LEU B 116 -3.105 -0.715 9.432 1.00 13.52 C ATOM 712 CD1 LEU B 116 -2.451 -0.991 10.767 1.00 34.02 C ATOM 713 CD2 LEU B 116 -3.434 -2.042 8.766 1.00 0.12 C ATOM 0 H LEU B 116 -6.799 1.275 9.586 1.00 12.23 H new ATOM 0 HA LEU B 116 -4.396 1.185 7.838 1.00 11.32 H new ATOM 0 HB2 LEU B 116 -4.092 1.012 10.264 1.00 53.53 H new ATOM 0 HB3 LEU B 116 -5.077 -0.437 10.259 1.00 53.53 H new ATOM 0 HG LEU B 116 -2.436 -0.160 8.775 1.00 13.52 H new ATOM 0 HD11 LEU B 116 -1.558 -1.597 10.616 1.00 34.02 H new ATOM 0 HD12 LEU B 116 -2.175 -0.048 11.239 1.00 34.02 H new ATOM 0 HD13 LEU B 116 -3.149 -1.527 11.410 1.00 34.02 H new ATOM 0 HD21 LEU B 116 -2.518 -2.616 8.625 1.00 0.12 H new ATOM 0 HD22 LEU B 116 -4.121 -2.605 9.397 1.00 0.12 H new ATOM 0 HD23 LEU B 116 -3.899 -1.858 7.798 1.00 0.12 H new ATOM 725 N SER B 117 -5.529 -0.398 6.383 1.00 33.31 N ATOM 726 CA SER B 117 -6.214 -1.251 5.461 1.00 54.44 C ATOM 727 C SER B 117 -5.376 -2.439 5.022 1.00 73.52 C ATOM 728 O SER B 117 -5.894 -3.410 4.441 1.00 12.22 O ATOM 729 CB SER B 117 -6.642 -0.405 4.292 1.00 10.32 C ATOM 730 OG SER B 117 -5.546 0.339 3.772 1.00 74.20 O ATOM 0 H SER B 117 -4.789 0.168 5.967 1.00 33.31 H new ATOM 0 HA SER B 117 -7.083 -1.689 5.952 1.00 54.44 H new ATOM 0 HB2 SER B 117 -7.057 -1.042 3.511 1.00 10.32 H new ATOM 0 HB3 SER B 117 -7.434 0.276 4.602 1.00 10.32 H new ATOM 0 HG SER B 117 -5.568 0.312 2.793 1.00 74.20 H new ATOM 736 N GLY B 118 -4.104 -2.375 5.288 1.00 63.24 N ATOM 737 CA GLY B 118 -3.226 -3.430 4.909 1.00 45.52 C ATOM 738 C GLY B 118 -1.847 -3.182 5.417 1.00 53.45 C ATOM 739 O GLY B 118 -1.542 -2.063 5.851 1.00 63.52 O ATOM 0 H GLY B 118 -3.655 -1.596 5.769 1.00 63.24 H new ATOM 0 HA2 GLY B 118 -3.598 -4.377 5.301 1.00 45.52 H new ATOM 0 HA3 GLY B 118 -3.207 -3.520 3.823 1.00 45.52 H new ATOM 743 N VAL B 119 -1.034 -4.206 5.412 1.00 61.25 N ATOM 744 CA VAL B 119 0.357 -4.115 5.816 1.00 21.15 C ATOM 745 C VAL B 119 1.251 -4.930 4.913 1.00 61.51 C ATOM 746 O VAL B 119 0.825 -5.935 4.316 1.00 72.11 O ATOM 747 CB VAL B 119 0.622 -4.539 7.297 1.00 72.23 C ATOM 748 CG1 VAL B 119 0.170 -3.478 8.274 1.00 10.55 C ATOM 749 CG2 VAL B 119 -0.058 -5.860 7.612 1.00 62.44 C ATOM 0 H VAL B 119 -1.317 -5.143 5.124 1.00 61.25 H new ATOM 0 HA VAL B 119 0.596 -3.055 5.730 1.00 21.15 H new ATOM 0 HB VAL B 119 1.700 -4.661 7.407 1.00 72.23 H new ATOM 0 HG11 VAL B 119 0.372 -3.811 9.292 1.00 10.55 H new ATOM 0 HG12 VAL B 119 0.711 -2.552 8.081 1.00 10.55 H new ATOM 0 HG13 VAL B 119 -0.899 -3.305 8.154 1.00 10.55 H new ATOM 0 HG21 VAL B 119 0.141 -6.134 8.648 1.00 62.44 H new ATOM 0 HG22 VAL B 119 -1.133 -5.760 7.463 1.00 62.44 H new ATOM 0 HG23 VAL B 119 0.329 -6.635 6.951 1.00 62.44 H new ATOM 759 N CYS B 120 2.456 -4.482 4.799 1.00 71.51 N ATOM 760 CA CYS B 120 3.486 -5.153 4.066 1.00 11.45 C ATOM 761 C CYS B 120 4.825 -4.841 4.671 1.00 52.13 C ATOM 762 O CYS B 120 5.206 -3.698 4.784 1.00 30.22 O ATOM 763 CB CYS B 120 3.454 -4.791 2.559 1.00 30.44 C ATOM 764 SG CYS B 120 3.306 -3.028 2.155 1.00 51.13 S ATOM 0 H CYS B 120 2.765 -3.609 5.227 1.00 71.51 H new ATOM 0 HA CYS B 120 3.308 -6.226 4.133 1.00 11.45 H new ATOM 0 HB2 CYS B 120 4.365 -5.172 2.097 1.00 30.44 H new ATOM 0 HB3 CYS B 120 2.618 -5.318 2.099 1.00 30.44 H new ATOM 769 N GLU B 121 5.525 -5.840 5.089 1.00 34.34 N ATOM 770 CA GLU B 121 6.818 -5.617 5.624 1.00 0.35 C ATOM 771 C GLU B 121 7.799 -5.884 4.542 1.00 44.11 C ATOM 772 O GLU B 121 7.811 -6.965 3.944 1.00 11.04 O ATOM 773 CB GLU B 121 7.046 -6.455 6.887 1.00 31.54 C ATOM 774 CG GLU B 121 8.393 -6.239 7.605 1.00 74.51 C ATOM 775 CD GLU B 121 9.562 -6.974 6.990 1.00 50.13 C ATOM 776 OE1 GLU B 121 9.813 -8.131 7.385 1.00 13.32 O ATOM 777 OE2 GLU B 121 10.251 -6.428 6.138 1.00 24.35 O ATOM 0 H GLU B 121 5.223 -6.814 5.070 1.00 34.34 H new ATOM 0 HA GLU B 121 6.938 -4.585 5.954 1.00 0.35 H new ATOM 0 HB2 GLU B 121 6.242 -6.241 7.592 1.00 31.54 H new ATOM 0 HB3 GLU B 121 6.964 -7.509 6.620 1.00 31.54 H new ATOM 0 HG2 GLU B 121 8.617 -5.172 7.615 1.00 74.51 H new ATOM 0 HG3 GLU B 121 8.290 -6.553 8.644 1.00 74.51 H new ATOM 784 N ILE B 122 8.584 -4.895 4.265 1.00 44.40 N ATOM 785 CA ILE B 122 9.485 -4.931 3.156 1.00 3.32 C ATOM 786 C ILE B 122 10.874 -4.559 3.622 1.00 44.13 C ATOM 787 O ILE B 122 11.089 -3.477 4.203 1.00 12.15 O ATOM 788 CB ILE B 122 9.032 -3.965 2.032 1.00 74.52 C ATOM 789 CG1 ILE B 122 7.549 -4.212 1.701 1.00 72.55 C ATOM 790 CG2 ILE B 122 9.898 -4.169 0.791 1.00 54.03 C ATOM 791 CD1 ILE B 122 6.977 -3.233 0.739 1.00 22.23 C ATOM 0 H ILE B 122 8.620 -4.031 4.806 1.00 44.40 H new ATOM 0 HA ILE B 122 9.489 -5.943 2.750 1.00 3.32 H new ATOM 0 HB ILE B 122 9.149 -2.936 2.371 1.00 74.52 H new ATOM 0 HG12 ILE B 122 7.440 -5.216 1.291 1.00 72.55 H new ATOM 0 HG13 ILE B 122 6.970 -4.181 2.624 1.00 72.55 H new ATOM 0 HG21 ILE B 122 9.574 -3.487 0.005 1.00 54.03 H new ATOM 0 HG22 ILE B 122 10.941 -3.969 1.038 1.00 54.03 H new ATOM 0 HG23 ILE B 122 9.798 -5.197 0.443 1.00 54.03 H new ATOM 0 HD11 ILE B 122 5.930 -3.472 0.556 1.00 22.23 H new ATOM 0 HD12 ILE B 122 7.052 -2.228 1.155 1.00 22.23 H new ATOM 0 HD13 ILE B 122 7.529 -3.280 -0.199 1.00 22.23 H new ATOM 803 N SER B 123 11.777 -5.481 3.399 1.00 1.14 N ATOM 804 CA SER B 123 13.202 -5.399 3.726 1.00 72.43 C ATOM 805 C SER B 123 13.511 -4.929 5.163 1.00 0.30 C ATOM 806 O SER B 123 14.572 -4.346 5.428 1.00 54.03 O ATOM 807 CB SER B 123 13.964 -4.592 2.659 1.00 44.20 C ATOM 808 OG SER B 123 13.466 -3.274 2.479 1.00 13.34 O ATOM 0 H SER B 123 11.535 -6.368 2.958 1.00 1.14 H new ATOM 0 HA SER B 123 13.571 -6.424 3.706 1.00 72.43 H new ATOM 0 HB2 SER B 123 15.016 -4.539 2.939 1.00 44.20 H new ATOM 0 HB3 SER B 123 13.913 -5.123 1.709 1.00 44.20 H new ATOM 0 HG SER B 123 13.993 -2.816 1.791 1.00 13.34 H new ATOM 814 N GLY B 124 12.638 -5.267 6.095 1.00 31.53 N ATOM 815 CA GLY B 124 12.875 -4.944 7.475 1.00 33.32 C ATOM 816 C GLY B 124 12.014 -3.810 7.978 1.00 33.04 C ATOM 817 O GLY B 124 12.027 -3.501 9.173 1.00 1.42 O ATOM 0 H GLY B 124 11.765 -5.763 5.915 1.00 31.53 H new ATOM 0 HA2 GLY B 124 12.692 -5.829 8.085 1.00 33.32 H new ATOM 0 HA3 GLY B 124 13.924 -4.679 7.604 1.00 33.32 H new ATOM 821 N ARG B 125 11.264 -3.189 7.104 1.00 73.10 N ATOM 822 CA ARG B 125 10.436 -2.072 7.497 1.00 12.54 C ATOM 823 C ARG B 125 8.963 -2.417 7.297 1.00 51.15 C ATOM 824 O ARG B 125 8.604 -3.007 6.283 1.00 12.23 O ATOM 825 CB ARG B 125 10.812 -0.866 6.664 1.00 15.51 C ATOM 826 CG ARG B 125 10.157 0.406 7.096 1.00 4.02 C ATOM 827 CD ARG B 125 10.614 1.571 6.242 1.00 65.33 C ATOM 828 NE ARG B 125 12.064 1.800 6.316 1.00 14.52 N ATOM 829 CZ ARG B 125 12.789 2.414 5.365 1.00 42.25 C ATOM 830 NH1 ARG B 125 12.228 2.764 4.212 1.00 63.11 N ATOM 831 NH2 ARG B 125 14.078 2.645 5.562 1.00 42.43 N ATOM 0 H ARG B 125 11.208 -3.436 6.116 1.00 73.10 H new ATOM 0 HA ARG B 125 10.595 -1.848 8.552 1.00 12.54 H new ATOM 0 HB2 ARG B 125 11.894 -0.735 6.702 1.00 15.51 H new ATOM 0 HB3 ARG B 125 10.550 -1.061 5.624 1.00 15.51 H new ATOM 0 HG2 ARG B 125 9.074 0.303 7.027 1.00 4.02 H new ATOM 0 HG3 ARG B 125 10.392 0.603 8.142 1.00 4.02 H new ATOM 0 HD2 ARG B 125 10.333 1.387 5.205 1.00 65.33 H new ATOM 0 HD3 ARG B 125 10.092 2.474 6.559 1.00 65.33 H new ATOM 0 HE ARG B 125 12.554 1.470 7.147 1.00 14.52 H new ATOM 0 HH11 ARG B 125 11.241 2.567 4.044 1.00 63.11 H new ATOM 0 HH12 ARG B 125 12.784 3.230 3.495 1.00 63.11 H new ATOM 0 HH21 ARG B 125 14.520 2.357 6.435 1.00 42.43 H new ATOM 0 HH22 ARG B 125 14.629 3.111 4.841 1.00 42.43 H new ATOM 845 N LEU B 126 8.108 -2.035 8.239 1.00 42.13 N ATOM 846 CA LEU B 126 6.710 -2.383 8.132 1.00 15.45 C ATOM 847 C LEU B 126 5.971 -1.235 7.458 1.00 24.54 C ATOM 848 O LEU B 126 5.954 -0.104 7.958 1.00 41.12 O ATOM 849 CB LEU B 126 6.075 -2.597 9.514 1.00 21.42 C ATOM 850 CG LEU B 126 4.976 -3.681 9.625 1.00 63.35 C ATOM 851 CD1 LEU B 126 4.014 -3.696 8.455 1.00 41.35 C ATOM 852 CD2 LEU B 126 5.562 -5.046 9.921 1.00 71.10 C ATOM 0 H LEU B 126 8.358 -1.495 9.067 1.00 42.13 H new ATOM 0 HA LEU B 126 6.636 -3.307 7.558 1.00 15.45 H new ATOM 0 HB2 LEU B 126 6.870 -2.848 10.216 1.00 21.42 H new ATOM 0 HB3 LEU B 126 5.649 -1.649 9.841 1.00 21.42 H new ATOM 0 HG LEU B 126 4.365 -3.402 10.483 1.00 63.35 H new ATOM 0 HD11 LEU B 126 3.273 -4.481 8.603 1.00 41.35 H new ATOM 0 HD12 LEU B 126 3.511 -2.731 8.385 1.00 41.35 H new ATOM 0 HD13 LEU B 126 4.565 -3.886 7.534 1.00 41.35 H new ATOM 0 HD21 LEU B 126 4.759 -5.779 9.991 1.00 71.10 H new ATOM 0 HD22 LEU B 126 6.244 -5.331 9.120 1.00 71.10 H new ATOM 0 HD23 LEU B 126 6.106 -5.012 10.865 1.00 71.10 H new ATOM 864 N TYR B 127 5.399 -1.525 6.349 1.00 41.31 N ATOM 865 CA TYR B 127 4.611 -0.603 5.610 1.00 22.34 C ATOM 866 C TYR B 127 3.132 -0.847 5.848 1.00 52.13 C ATOM 867 O TYR B 127 2.631 -1.939 5.646 1.00 20.13 O ATOM 868 CB TYR B 127 4.965 -0.696 4.121 1.00 75.33 C ATOM 869 CG TYR B 127 6.314 -0.113 3.796 1.00 0.35 C ATOM 870 CD1 TYR B 127 6.458 1.250 3.623 1.00 45.13 C ATOM 871 CD2 TYR B 127 7.445 -0.916 3.670 1.00 1.30 C ATOM 872 CE1 TYR B 127 7.680 1.806 3.334 1.00 31.21 C ATOM 873 CE2 TYR B 127 8.680 -0.363 3.376 1.00 64.20 C ATOM 874 CZ TYR B 127 8.787 1.005 3.210 1.00 13.32 C ATOM 875 OH TYR B 127 10.012 1.574 2.921 1.00 15.43 O ATOM 0 H TYR B 127 5.467 -2.444 5.912 1.00 41.31 H new ATOM 0 HA TYR B 127 4.830 0.409 5.952 1.00 22.34 H new ATOM 0 HB2 TYR B 127 4.944 -1.742 3.814 1.00 75.33 H new ATOM 0 HB3 TYR B 127 4.202 -0.178 3.540 1.00 75.33 H new ATOM 0 HD1 TYR B 127 5.593 1.890 3.717 1.00 45.13 H new ATOM 0 HD2 TYR B 127 7.358 -1.984 3.803 1.00 1.30 H new ATOM 0 HE1 TYR B 127 7.770 2.874 3.204 1.00 31.21 H new ATOM 0 HE2 TYR B 127 9.551 -0.994 3.277 1.00 64.20 H new ATOM 0 HH TYR B 127 10.694 0.872 2.868 1.00 15.43 H new ATOM 885 N ARG B 128 2.467 0.159 6.330 1.00 50.40 N ATOM 886 CA ARG B 128 1.039 0.129 6.533 1.00 3.44 C ATOM 887 C ARG B 128 0.380 0.833 5.416 1.00 73.13 C ATOM 888 O ARG B 128 0.960 1.732 4.804 1.00 74.23 O ATOM 889 CB ARG B 128 0.642 0.810 7.833 1.00 55.24 C ATOM 890 CG ARG B 128 0.918 0.021 9.064 1.00 5.24 C ATOM 891 CD ARG B 128 0.765 0.870 10.293 1.00 53.25 C ATOM 892 NE ARG B 128 1.107 0.132 11.507 1.00 43.34 N ATOM 893 CZ ARG B 128 2.281 0.224 12.142 1.00 52.42 C ATOM 894 NH1 ARG B 128 3.292 0.877 11.580 1.00 25.14 N ATOM 895 NH2 ARG B 128 2.452 -0.379 13.305 1.00 61.30 N ATOM 0 H ARG B 128 2.903 1.041 6.600 1.00 50.40 H new ATOM 0 HA ARG B 128 0.728 -0.915 6.580 1.00 3.44 H new ATOM 0 HB2 ARG B 128 1.169 1.762 7.903 1.00 55.24 H new ATOM 0 HB3 ARG B 128 -0.423 1.038 7.796 1.00 55.24 H new ATOM 0 HG2 ARG B 128 0.236 -0.828 9.117 1.00 5.24 H new ATOM 0 HG3 ARG B 128 1.929 -0.385 9.021 1.00 5.24 H new ATOM 0 HD2 ARG B 128 1.404 1.749 10.210 1.00 53.25 H new ATOM 0 HD3 ARG B 128 -0.262 1.228 10.362 1.00 53.25 H new ATOM 0 HE ARG B 128 0.403 -0.495 11.896 1.00 43.34 H new ATOM 0 HH11 ARG B 128 3.174 1.309 10.664 1.00 25.14 H new ATOM 0 HH12 ARG B 128 4.187 0.947 12.065 1.00 25.14 H new ATOM 0 HH21 ARG B 128 1.689 -0.915 13.719 1.00 61.30 H new ATOM 0 HH22 ARG B 128 3.347 -0.309 13.789 1.00 61.30 H new ATOM 909 N LEU B 129 -0.800 0.459 5.146 1.00 22.52 N ATOM 910 CA LEU B 129 -1.532 1.074 4.118 1.00 10.43 C ATOM 911 C LEU B 129 -2.672 1.824 4.733 1.00 62.11 C ATOM 912 O LEU B 129 -3.383 1.290 5.596 1.00 12.52 O ATOM 913 CB LEU B 129 -2.037 0.019 3.130 1.00 25.54 C ATOM 914 CG LEU B 129 -0.963 -0.915 2.559 1.00 54.10 C ATOM 915 CD1 LEU B 129 -1.541 -1.866 1.546 1.00 32.32 C ATOM 916 CD2 LEU B 129 0.174 -0.139 1.960 1.00 32.35 C ATOM 0 H LEU B 129 -1.293 -0.289 5.634 1.00 22.52 H new ATOM 0 HA LEU B 129 -0.899 1.769 3.566 1.00 10.43 H new ATOM 0 HB2 LEU B 129 -2.794 -0.587 3.627 1.00 25.54 H new ATOM 0 HB3 LEU B 129 -2.530 0.528 2.301 1.00 25.54 H new ATOM 0 HG LEU B 129 -0.574 -1.502 3.391 1.00 54.10 H new ATOM 0 HD11 LEU B 129 -0.752 -2.513 1.162 1.00 32.32 H new ATOM 0 HD12 LEU B 129 -2.312 -2.475 2.017 1.00 32.32 H new ATOM 0 HD13 LEU B 129 -1.978 -1.300 0.723 1.00 32.32 H new ATOM 0 HD21 LEU B 129 0.918 -0.830 1.564 1.00 32.35 H new ATOM 0 HD22 LEU B 129 -0.201 0.491 1.154 1.00 32.35 H new ATOM 0 HD23 LEU B 129 0.631 0.486 2.727 1.00 32.35 H new ATOM 928 N CYS B 130 -2.806 3.058 4.369 1.00 70.50 N ATOM 929 CA CYS B 130 -3.915 3.841 4.806 1.00 4.33 C ATOM 930 C CYS B 130 -4.518 4.536 3.642 1.00 53.23 C ATOM 931 O CYS B 130 -3.800 5.059 2.776 1.00 33.22 O ATOM 932 CB CYS B 130 -3.561 4.803 5.956 1.00 52.34 C ATOM 933 SG CYS B 130 -2.219 5.960 5.699 1.00 21.35 S ATOM 0 H CYS B 130 -2.151 3.551 3.762 1.00 70.50 H new ATOM 0 HA CYS B 130 -4.659 3.168 5.232 1.00 4.33 H new ATOM 0 HB2 CYS B 130 -4.455 5.377 6.199 1.00 52.34 H new ATOM 0 HB3 CYS B 130 -3.321 4.202 6.833 1.00 52.34 H new ATOM 938 N CYS B 131 -5.808 4.504 3.575 1.00 72.54 N ATOM 939 CA CYS B 131 -6.499 5.074 2.477 1.00 11.04 C ATOM 940 C CYS B 131 -7.343 6.235 2.909 1.00 12.35 C ATOM 941 O CYS B 131 -7.961 6.213 3.982 1.00 74.40 O ATOM 942 CB CYS B 131 -7.293 4.013 1.748 1.00 13.30 C ATOM 943 SG CYS B 131 -6.230 2.674 1.120 1.00 5.31 S ATOM 0 H CYS B 131 -6.409 4.081 4.282 1.00 72.54 H new ATOM 0 HA CYS B 131 -5.770 5.474 1.772 1.00 11.04 H new ATOM 0 HB2 CYS B 131 -8.042 3.595 2.420 1.00 13.30 H new ATOM 0 HB3 CYS B 131 -7.830 4.470 0.916 1.00 13.30 H new ATOM 948 N ARG B 132 -7.334 7.233 2.081 1.00 65.11 N ATOM 949 CA ARG B 132 -7.975 8.492 2.295 1.00 54.41 C ATOM 950 C ARG B 132 -9.324 8.522 1.591 1.00 24.52 C ATOM 951 O ARG B 132 -10.353 8.424 2.272 1.00 36.99 O ATOM 952 CB ARG B 132 -7.052 9.580 1.760 1.00 11.13 C ATOM 953 CG ARG B 132 -7.565 10.989 1.869 1.00 30.52 C ATOM 954 CD ARG B 132 -6.540 11.951 1.304 1.00 22.42 C ATOM 955 NE ARG B 132 -6.938 13.347 1.448 1.00 52.22 N ATOM 956 CZ ARG B 132 -6.196 14.392 1.072 1.00 73.45 C ATOM 957 NH1 ARG B 132 -5.014 14.201 0.487 1.00 64.21 N ATOM 958 NH2 ARG B 132 -6.641 15.621 1.274 1.00 63.44 N ATOM 959 OXT ARG B 132 -9.359 8.598 0.346 1.00 36.99 O ATOM 0 H ARG B 132 -6.850 7.187 1.184 1.00 65.11 H new ATOM 0 HA ARG B 132 -8.160 8.654 3.357 1.00 54.41 H new ATOM 0 HB2 ARG B 132 -6.102 9.518 2.292 1.00 11.13 H new ATOM 0 HB3 ARG B 132 -6.844 9.370 0.711 1.00 11.13 H new ATOM 0 HG2 ARG B 132 -8.506 11.086 1.328 1.00 30.52 H new ATOM 0 HG3 ARG B 132 -7.770 11.232 2.912 1.00 30.52 H new ATOM 0 HD2 ARG B 132 -5.586 11.796 1.808 1.00 22.42 H new ATOM 0 HD3 ARG B 132 -6.383 11.729 0.248 1.00 22.42 H new ATOM 0 HE ARG B 132 -7.848 13.539 1.866 1.00 52.22 H new ATOM 0 HH11 ARG B 132 -4.672 13.254 0.325 1.00 64.21 H new ATOM 0 HH12 ARG B 132 -4.451 15.002 0.202 1.00 64.21 H new ATOM 0 HH21 ARG B 132 -7.548 15.769 1.716 1.00 63.44 H new ATOM 0 HH22 ARG B 132 -6.077 16.421 0.988 1.00 63.44 H new