USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 369 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 38 HIS :FLIP no HD1:sc= -1.63 F(o=-2.6,f=-1.6) USER MOD Set 1.2: A 42 TYR OH : rot 28:sc= 0.00949 USER MOD Set 2.1: A 20 HIS : no HD1:sc= -3.91 X(o=-7.9,f=-8.2) USER MOD Set 2.2: A 24 MET CE :methyl -117:sc= -3.98 (180deg=0) USER MOD Set 3.1: A 17 GLN : amide:sc= -2.48! C(o=-8.3!,f=-9.4!) USER MOD Set 3.2: A 21 SER OG : rot -110:sc= -5.83! USER MOD Single : A 1 ALA N :NH3+ -167:sc= -0.0348 (180deg=-0.232) USER MOD Single : A 3 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.137) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 1:sc= -3.88! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -117:sc= -6.87! USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -31:sc= 0.456 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 29.400 11.256 31.766 1.00 0.00 N ATOM 2 CA ALA A 1 29.327 12.694 31.384 1.00 0.00 C ATOM 3 C ALA A 1 28.179 12.901 30.394 1.00 0.00 C ATOM 4 O ALA A 1 27.600 13.966 30.314 1.00 0.00 O ATOM 5 CB ALA A 1 30.645 13.116 30.733 1.00 0.00 C ATOM 0 H1 ALA A 1 30.023 11.147 32.592 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.448 10.911 32.002 1.00 0.00 H new ATOM 0 H3 ALA A 1 29.781 10.704 30.971 1.00 0.00 H new ATOM 0 HA ALA A 1 29.152 13.298 32.274 1.00 0.00 H new ATOM 0 HB1 ALA A 1 30.592 14.168 30.453 1.00 0.00 H new ATOM 0 HB2 ALA A 1 31.463 12.969 31.438 1.00 0.00 H new ATOM 0 HB3 ALA A 1 30.821 12.512 29.843 1.00 0.00 H new ATOM 13 N ASP A 2 27.846 11.890 29.637 1.00 0.00 N ATOM 14 CA ASP A 2 26.738 12.031 28.652 1.00 0.00 C ATOM 15 C ASP A 2 25.609 11.063 29.011 1.00 0.00 C ATOM 16 O ASP A 2 24.740 11.374 29.801 1.00 0.00 O ATOM 17 CB ASP A 2 27.259 11.717 27.249 1.00 0.00 C ATOM 18 CG ASP A 2 27.634 13.019 26.539 1.00 0.00 C ATOM 19 OD1 ASP A 2 27.065 14.042 26.882 1.00 0.00 O ATOM 20 OD2 ASP A 2 28.483 12.971 25.665 1.00 0.00 O ATOM 0 H ASP A 2 28.294 10.974 29.659 1.00 0.00 H new ATOM 0 HA ASP A 2 26.358 13.052 28.675 1.00 0.00 H new ATOM 0 HB2 ASP A 2 28.127 11.061 27.311 1.00 0.00 H new ATOM 0 HB3 ASP A 2 26.498 11.185 26.678 1.00 0.00 H new ATOM 25 N LYS A 3 25.615 9.893 28.434 1.00 0.00 N ATOM 26 CA LYS A 3 24.544 8.899 28.736 1.00 0.00 C ATOM 27 C LYS A 3 23.257 9.283 28.001 1.00 0.00 C ATOM 28 O LYS A 3 22.269 8.579 28.052 1.00 0.00 O ATOM 29 CB LYS A 3 24.280 8.879 30.242 1.00 0.00 C ATOM 30 CG LYS A 3 24.443 7.452 30.771 1.00 0.00 C ATOM 31 CD LYS A 3 24.842 7.497 32.247 1.00 0.00 C ATOM 32 CE LYS A 3 23.597 7.315 33.118 1.00 0.00 C ATOM 33 NZ LYS A 3 22.922 8.631 33.302 1.00 0.00 N ATOM 0 H LYS A 3 26.318 9.581 27.764 1.00 0.00 H new ATOM 0 HA LYS A 3 24.867 7.912 28.406 1.00 0.00 H new ATOM 0 HB2 LYS A 3 24.973 9.548 30.752 1.00 0.00 H new ATOM 0 HB3 LYS A 3 23.274 9.242 30.450 1.00 0.00 H new ATOM 0 HG2 LYS A 3 23.511 6.900 30.652 1.00 0.00 H new ATOM 0 HG3 LYS A 3 25.202 6.924 30.194 1.00 0.00 H new ATOM 0 HD2 LYS A 3 25.568 6.713 32.463 1.00 0.00 H new ATOM 0 HD3 LYS A 3 25.323 8.448 32.476 1.00 0.00 H new ATOM 0 HE2 LYS A 3 22.914 6.606 32.651 1.00 0.00 H new ATOM 0 HE3 LYS A 3 23.875 6.899 34.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.916 8.880 34.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 23.434 9.362 32.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.943 8.571 32.955 1.00 0.00 H new ATOM 47 N SER A 4 23.261 10.394 27.315 1.00 0.00 N ATOM 48 CA SER A 4 22.038 10.818 26.579 1.00 0.00 C ATOM 49 C SER A 4 21.852 9.936 25.344 1.00 0.00 C ATOM 50 O SER A 4 20.757 9.770 24.846 1.00 0.00 O ATOM 51 CB SER A 4 22.185 12.278 26.145 1.00 0.00 C ATOM 52 OG SER A 4 21.041 13.010 26.565 1.00 0.00 O ATOM 0 H SER A 4 24.058 11.025 27.233 1.00 0.00 H new ATOM 0 HA SER A 4 21.170 10.717 27.230 1.00 0.00 H new ATOM 0 HB2 SER A 4 23.087 12.710 26.579 1.00 0.00 H new ATOM 0 HB3 SER A 4 22.292 12.339 25.062 1.00 0.00 H new ATOM 0 HG SER A 4 21.133 13.946 26.290 1.00 0.00 H new ATOM 58 N ASP A 5 22.916 9.368 24.843 1.00 0.00 N ATOM 59 CA ASP A 5 22.799 8.497 23.640 1.00 0.00 C ATOM 60 C ASP A 5 21.954 7.270 23.978 1.00 0.00 C ATOM 61 O ASP A 5 21.247 6.743 23.143 1.00 0.00 O ATOM 62 CB ASP A 5 24.193 8.051 23.195 1.00 0.00 C ATOM 63 CG ASP A 5 24.391 8.390 21.715 1.00 0.00 C ATOM 64 OD1 ASP A 5 24.166 9.533 21.356 1.00 0.00 O ATOM 65 OD2 ASP A 5 24.764 7.501 20.969 1.00 0.00 O ATOM 0 H ASP A 5 23.860 9.470 25.215 1.00 0.00 H new ATOM 0 HA ASP A 5 22.322 9.054 22.834 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.954 8.547 23.797 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.311 6.979 23.352 1.00 0.00 H new ATOM 70 N LEU A 6 22.014 6.811 25.198 1.00 0.00 N ATOM 71 CA LEU A 6 21.206 5.621 25.580 1.00 0.00 C ATOM 72 C LEU A 6 19.732 5.958 25.423 1.00 0.00 C ATOM 73 O LEU A 6 19.072 5.455 24.541 1.00 0.00 O ATOM 74 CB LEU A 6 21.484 5.254 27.033 1.00 0.00 C ATOM 75 CG LEU A 6 22.983 5.121 27.201 1.00 0.00 C ATOM 76 CD1 LEU A 6 23.397 5.604 28.593 1.00 0.00 C ATOM 77 CD2 LEU A 6 23.387 3.658 27.018 1.00 0.00 C ATOM 0 H LEU A 6 22.586 7.208 25.944 1.00 0.00 H new ATOM 0 HA LEU A 6 21.470 4.779 24.940 1.00 0.00 H new ATOM 0 HB2 LEU A 6 21.092 6.020 27.702 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.987 4.319 27.292 1.00 0.00 H new ATOM 0 HG LEU A 6 23.486 5.732 26.451 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.477 5.505 28.706 1.00 0.00 H new ATOM 0 HD12 LEU A 6 23.114 6.649 28.715 1.00 0.00 H new ATOM 0 HD13 LEU A 6 22.896 5.002 29.351 1.00 0.00 H new ATOM 0 HD21 LEU A 6 24.466 3.561 27.139 1.00 0.00 H new ATOM 0 HD22 LEU A 6 22.882 3.045 27.764 1.00 0.00 H new ATOM 0 HD23 LEU A 6 23.102 3.324 26.020 1.00 0.00 H new ATOM 89 N GLY A 7 19.227 6.820 26.277 1.00 0.00 N ATOM 90 CA GLY A 7 17.780 7.232 26.207 1.00 0.00 C ATOM 91 C GLY A 7 17.282 7.084 24.771 1.00 0.00 C ATOM 92 O GLY A 7 16.277 6.456 24.505 1.00 0.00 O ATOM 0 H GLY A 7 19.758 7.261 27.027 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.181 6.615 26.877 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.667 8.264 26.539 1.00 0.00 H new ATOM 96 N TYR A 8 18.020 7.620 23.843 1.00 0.00 N ATOM 97 CA TYR A 8 17.672 7.493 22.427 1.00 0.00 C ATOM 98 C TYR A 8 17.628 6.003 22.106 1.00 0.00 C ATOM 99 O TYR A 8 16.588 5.390 22.106 1.00 0.00 O ATOM 100 CB TYR A 8 18.780 8.197 21.657 1.00 0.00 C ATOM 101 CG TYR A 8 18.759 7.862 20.195 1.00 0.00 C ATOM 102 CD1 TYR A 8 17.904 8.556 19.338 1.00 0.00 C ATOM 103 CD2 TYR A 8 19.653 6.913 19.690 1.00 0.00 C ATOM 104 CE1 TYR A 8 17.933 8.296 17.962 1.00 0.00 C ATOM 105 CE2 TYR A 8 19.695 6.660 18.313 1.00 0.00 C ATOM 106 CZ TYR A 8 18.835 7.354 17.447 1.00 0.00 C ATOM 107 OH TYR A 8 18.879 7.111 16.090 1.00 0.00 O ATOM 0 H TYR A 8 18.871 8.153 24.025 1.00 0.00 H new ATOM 0 HA TYR A 8 16.709 7.933 22.169 1.00 0.00 H new ATOM 0 HB2 TYR A 8 18.678 9.275 21.782 1.00 0.00 H new ATOM 0 HB3 TYR A 8 19.746 7.917 22.078 1.00 0.00 H new ATOM 0 HD1 TYR A 8 17.221 9.292 19.735 1.00 0.00 H new ATOM 0 HD2 TYR A 8 20.309 6.377 20.360 1.00 0.00 H new ATOM 0 HE1 TYR A 8 17.261 8.820 17.298 1.00 0.00 H new ATOM 0 HE2 TYR A 8 20.388 5.932 17.918 1.00 0.00 H new ATOM 0 HH TYR A 8 18.230 7.687 15.633 1.00 0.00 H new ATOM 117 N THR A 9 18.777 5.430 21.912 1.00 0.00 N ATOM 118 CA THR A 9 18.908 3.960 21.659 1.00 0.00 C ATOM 119 C THR A 9 17.562 3.312 21.237 1.00 0.00 C ATOM 120 O THR A 9 16.856 3.828 20.394 1.00 0.00 O ATOM 121 CB THR A 9 19.471 3.354 22.958 1.00 0.00 C ATOM 122 OG1 THR A 9 20.196 2.187 22.649 1.00 0.00 O ATOM 123 CG2 THR A 9 18.363 3.054 23.982 1.00 0.00 C ATOM 0 H THR A 9 19.665 5.932 21.917 1.00 0.00 H new ATOM 0 HA THR A 9 19.576 3.766 20.819 1.00 0.00 H new ATOM 0 HB THR A 9 20.134 4.086 23.419 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.558 1.799 23.473 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.805 2.628 24.882 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.842 3.977 24.236 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.655 2.344 23.555 1.00 0.00 H new ATOM 131 N GLY A 10 17.218 2.170 21.774 1.00 0.00 N ATOM 132 CA GLY A 10 15.939 1.500 21.389 1.00 0.00 C ATOM 133 C GLY A 10 14.806 2.524 21.186 1.00 0.00 C ATOM 134 O GLY A 10 13.980 2.361 20.304 1.00 0.00 O ATOM 0 H GLY A 10 17.772 1.669 22.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 16.086 0.932 20.471 1.00 0.00 H new ATOM 0 HA3 GLY A 10 15.653 0.787 22.162 1.00 0.00 H new ATOM 138 N LEU A 11 14.741 3.588 21.965 1.00 0.00 N ATOM 139 CA LEU A 11 13.665 4.567 21.755 1.00 0.00 C ATOM 140 C LEU A 11 13.680 4.903 20.287 1.00 0.00 C ATOM 141 O LEU A 11 12.681 4.836 19.641 1.00 0.00 O ATOM 142 CB LEU A 11 13.906 5.797 22.652 1.00 0.00 C ATOM 143 CG LEU A 11 13.864 7.075 21.833 1.00 0.00 C ATOM 144 CD1 LEU A 11 12.419 7.392 21.455 1.00 0.00 C ATOM 145 CD2 LEU A 11 14.450 8.219 22.657 1.00 0.00 C ATOM 0 H LEU A 11 15.388 3.802 22.724 1.00 0.00 H new ATOM 0 HA LEU A 11 12.684 4.179 22.028 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.149 5.836 23.435 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.873 5.708 23.147 1.00 0.00 H new ATOM 0 HG LEU A 11 14.450 6.949 20.922 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.390 8.309 20.867 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.008 6.571 20.867 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.826 7.522 22.360 1.00 0.00 H new ATOM 0 HD21 LEU A 11 14.422 9.139 22.073 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.865 8.349 23.567 1.00 0.00 H new ATOM 0 HD23 LEU A 11 15.482 7.987 22.919 1.00 0.00 H new ATOM 157 N THR A 12 14.824 5.240 19.771 1.00 0.00 N ATOM 158 CA THR A 12 14.951 5.551 18.341 1.00 0.00 C ATOM 159 C THR A 12 14.103 4.606 17.552 1.00 0.00 C ATOM 160 O THR A 12 13.160 4.976 16.927 1.00 0.00 O ATOM 161 CB THR A 12 16.400 5.358 17.922 1.00 0.00 C ATOM 162 OG1 THR A 12 17.227 6.026 18.850 1.00 0.00 O ATOM 163 CG2 THR A 12 16.608 5.918 16.514 1.00 0.00 C ATOM 0 H THR A 12 15.693 5.312 20.301 1.00 0.00 H new ATOM 0 HA THR A 12 14.634 6.578 18.161 1.00 0.00 H new ATOM 0 HB THR A 12 16.653 4.298 17.908 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.715 6.745 18.396 1.00 0.00 H new ATOM 0 HG21 THR A 12 17.647 5.778 16.217 1.00 0.00 H new ATOM 0 HG22 THR A 12 15.957 5.394 15.814 1.00 0.00 H new ATOM 0 HG23 THR A 12 16.368 6.981 16.506 1.00 0.00 H new ATOM 171 N ASP A 13 14.454 3.380 17.583 1.00 0.00 N ATOM 172 CA ASP A 13 13.685 2.363 16.812 1.00 0.00 C ATOM 173 C ASP A 13 12.242 2.808 16.637 1.00 0.00 C ATOM 174 O ASP A 13 11.686 2.735 15.562 1.00 0.00 O ATOM 175 CB ASP A 13 13.743 1.006 17.516 1.00 0.00 C ATOM 176 CG ASP A 13 14.752 0.104 16.803 1.00 0.00 C ATOM 177 OD1 ASP A 13 15.853 0.564 16.548 1.00 0.00 O ATOM 178 OD2 ASP A 13 14.406 -1.032 16.522 1.00 0.00 O ATOM 0 H ASP A 13 15.248 3.016 18.110 1.00 0.00 H new ATOM 0 HA ASP A 13 14.137 2.262 15.825 1.00 0.00 H new ATOM 0 HB2 ASP A 13 14.030 1.138 18.559 1.00 0.00 H new ATOM 0 HB3 ASP A 13 12.757 0.540 17.513 1.00 0.00 H new ATOM 183 N GLU A 14 11.641 3.327 17.655 1.00 0.00 N ATOM 184 CA GLU A 14 10.257 3.803 17.465 1.00 0.00 C ATOM 185 C GLU A 14 10.263 5.275 17.040 1.00 0.00 C ATOM 186 O GLU A 14 9.494 5.674 16.198 1.00 0.00 O ATOM 187 CB GLU A 14 9.460 3.653 18.747 1.00 0.00 C ATOM 188 CG GLU A 14 8.244 2.768 18.483 1.00 0.00 C ATOM 189 CD GLU A 14 8.418 1.429 19.202 1.00 0.00 C ATOM 190 OE1 GLU A 14 9.447 0.803 19.006 1.00 0.00 O ATOM 191 OE2 GLU A 14 7.520 1.052 19.937 1.00 0.00 O ATOM 0 H GLU A 14 12.034 3.442 18.589 1.00 0.00 H new ATOM 0 HA GLU A 14 9.791 3.200 16.686 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.082 3.213 19.526 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.141 4.631 19.107 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.338 3.264 18.831 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.126 2.604 17.412 1.00 0.00 H new ATOM 198 N GLN A 15 11.126 6.083 17.607 1.00 0.00 N ATOM 199 CA GLN A 15 11.180 7.524 17.211 1.00 0.00 C ATOM 200 C GLN A 15 11.709 7.585 15.799 1.00 0.00 C ATOM 201 O GLN A 15 11.191 8.272 14.943 1.00 0.00 O ATOM 202 CB GLN A 15 12.079 8.276 18.187 1.00 0.00 C ATOM 203 CG GLN A 15 12.766 9.486 17.533 1.00 0.00 C ATOM 204 CD GLN A 15 12.394 10.755 18.303 1.00 0.00 C ATOM 205 OE1 GLN A 15 12.958 11.036 19.343 1.00 0.00 O ATOM 206 NE2 GLN A 15 11.460 11.537 17.835 1.00 0.00 N ATOM 0 H GLN A 15 11.794 5.807 18.326 1.00 0.00 H new ATOM 0 HA GLN A 15 10.196 7.992 17.245 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.486 8.613 19.037 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.837 7.597 18.576 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.847 9.350 17.535 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.457 9.575 16.491 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.987 11.301 16.963 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.203 12.384 18.342 1.00 0.00 H new ATOM 215 N ALA A 16 12.704 6.823 15.541 1.00 0.00 N ATOM 216 CA ALA A 16 13.231 6.750 14.177 1.00 0.00 C ATOM 217 C ALA A 16 12.030 6.421 13.301 1.00 0.00 C ATOM 218 O ALA A 16 11.961 6.787 12.145 1.00 0.00 O ATOM 219 CB ALA A 16 14.266 5.631 14.102 1.00 0.00 C ATOM 0 H ALA A 16 13.184 6.238 16.225 1.00 0.00 H new ATOM 0 HA ALA A 16 13.715 7.674 13.861 1.00 0.00 H new ATOM 0 HB1 ALA A 16 14.663 5.570 13.089 1.00 0.00 H new ATOM 0 HB2 ALA A 16 15.078 5.839 14.798 1.00 0.00 H new ATOM 0 HB3 ALA A 16 13.797 4.683 14.365 1.00 0.00 H new ATOM 225 N GLN A 17 11.054 5.746 13.877 1.00 0.00 N ATOM 226 CA GLN A 17 9.833 5.419 13.098 1.00 0.00 C ATOM 227 C GLN A 17 8.860 6.589 13.174 1.00 0.00 C ATOM 228 O GLN A 17 8.059 6.794 12.287 1.00 0.00 O ATOM 229 CB GLN A 17 9.167 4.171 13.654 1.00 0.00 C ATOM 230 CG GLN A 17 9.978 2.952 13.238 1.00 0.00 C ATOM 231 CD GLN A 17 9.297 1.680 13.745 1.00 0.00 C ATOM 232 OE1 GLN A 17 8.601 1.705 14.740 1.00 0.00 O ATOM 233 NE2 GLN A 17 9.470 0.560 13.098 1.00 0.00 N ATOM 0 H GLN A 17 11.060 5.416 14.842 1.00 0.00 H new ATOM 0 HA GLN A 17 10.114 5.235 12.061 1.00 0.00 H new ATOM 0 HB2 GLN A 17 9.105 4.229 14.741 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.146 4.090 13.280 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.070 2.918 12.152 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.988 3.021 13.642 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.054 0.539 12.262 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.021 -0.294 13.428 1.00 0.00 H new ATOM 242 N GLU A 18 8.923 7.374 14.214 1.00 0.00 N ATOM 243 CA GLU A 18 8.001 8.535 14.295 1.00 0.00 C ATOM 244 C GLU A 18 8.104 9.299 12.975 1.00 0.00 C ATOM 245 O GLU A 18 7.201 10.005 12.576 1.00 0.00 O ATOM 246 CB GLU A 18 8.416 9.445 15.454 1.00 0.00 C ATOM 247 CG GLU A 18 7.282 9.515 16.478 1.00 0.00 C ATOM 248 CD GLU A 18 7.831 9.199 17.870 1.00 0.00 C ATOM 249 OE1 GLU A 18 8.213 8.061 18.090 1.00 0.00 O ATOM 250 OE2 GLU A 18 7.859 10.099 18.693 1.00 0.00 O ATOM 0 H GLU A 18 9.564 7.263 14.999 1.00 0.00 H new ATOM 0 HA GLU A 18 6.977 8.202 14.467 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.322 9.063 15.924 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.647 10.443 15.082 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.831 10.507 16.470 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.497 8.806 16.216 1.00 0.00 H new ATOM 257 N LEU A 19 9.215 9.154 12.297 1.00 0.00 N ATOM 258 CA LEU A 19 9.406 9.855 10.999 1.00 0.00 C ATOM 259 C LEU A 19 9.470 8.848 9.871 1.00 0.00 C ATOM 260 O LEU A 19 9.507 9.203 8.715 1.00 0.00 O ATOM 261 CB LEU A 19 10.731 10.587 11.006 1.00 0.00 C ATOM 262 CG LEU A 19 10.925 11.315 12.327 1.00 0.00 C ATOM 263 CD1 LEU A 19 9.617 12.004 12.740 1.00 0.00 C ATOM 264 CD2 LEU A 19 11.351 10.291 13.383 1.00 0.00 C ATOM 0 H LEU A 19 10.001 8.575 12.593 1.00 0.00 H new ATOM 0 HA LEU A 19 8.573 10.544 10.860 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.546 9.880 10.850 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.765 11.300 10.182 1.00 0.00 H new ATOM 0 HG LEU A 19 11.694 12.081 12.228 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.763 12.524 13.687 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.326 12.722 11.973 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.832 11.256 12.853 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.496 10.793 14.339 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.577 9.531 13.486 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.284 9.819 13.076 1.00 0.00 H new ATOM 276 N HIS A 20 9.568 7.608 10.192 1.00 0.00 N ATOM 277 CA HIS A 20 9.689 6.598 9.152 1.00 0.00 C ATOM 278 C HIS A 20 8.458 5.690 9.123 1.00 0.00 C ATOM 279 O HIS A 20 7.664 5.775 8.218 1.00 0.00 O ATOM 280 CB HIS A 20 10.931 5.812 9.447 1.00 0.00 C ATOM 281 CG HIS A 20 12.084 6.584 8.899 1.00 0.00 C ATOM 282 ND1 HIS A 20 13.379 6.279 9.217 1.00 0.00 N ATOM 283 CD2 HIS A 20 12.141 7.668 8.065 1.00 0.00 C ATOM 284 CE1 HIS A 20 14.177 7.158 8.583 1.00 0.00 C ATOM 285 NE2 HIS A 20 13.469 8.032 7.862 1.00 0.00 N ATOM 0 H HIS A 20 9.569 7.251 11.148 1.00 0.00 H new ATOM 0 HA HIS A 20 9.754 7.064 8.169 1.00 0.00 H new ATOM 0 HB2 HIS A 20 11.045 5.661 10.521 1.00 0.00 H new ATOM 0 HB3 HIS A 20 10.878 4.824 8.990 1.00 0.00 H new ATOM 0 HD2 HIS A 20 11.286 8.165 7.631 1.00 0.00 H new ATOM 0 HE1 HIS A 20 15.255 7.157 8.649 1.00 0.00 H new ATOM 0 HE2 HIS A 20 13.824 8.798 7.289 1.00 0.00 H new ATOM 293 N SER A 21 8.277 4.815 10.084 1.00 0.00 N ATOM 294 CA SER A 21 7.074 3.939 10.045 1.00 0.00 C ATOM 295 C SER A 21 5.906 4.761 9.584 1.00 0.00 C ATOM 296 O SER A 21 5.465 4.699 8.458 1.00 0.00 O ATOM 297 CB SER A 21 6.730 3.402 11.428 1.00 0.00 C ATOM 298 OG SER A 21 7.753 2.522 11.871 1.00 0.00 O ATOM 0 H SER A 21 8.901 4.674 10.879 1.00 0.00 H new ATOM 0 HA SER A 21 7.283 3.104 9.377 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.618 4.227 12.131 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.775 2.878 11.397 1.00 0.00 H new ATOM 0 HG SER A 21 7.413 1.603 11.881 1.00 0.00 H new ATOM 304 N VAL A 22 5.439 5.558 10.460 1.00 0.00 N ATOM 305 CA VAL A 22 4.331 6.444 10.141 1.00 0.00 C ATOM 306 C VAL A 22 4.583 7.097 8.764 1.00 0.00 C ATOM 307 O VAL A 22 3.760 7.055 7.866 1.00 0.00 O ATOM 308 CB VAL A 22 4.279 7.523 11.230 1.00 0.00 C ATOM 309 CG1 VAL A 22 5.717 7.921 11.624 1.00 0.00 C ATOM 310 CG2 VAL A 22 3.534 8.756 10.711 1.00 0.00 C ATOM 0 H VAL A 22 5.789 5.636 11.415 1.00 0.00 H new ATOM 0 HA VAL A 22 3.389 5.898 10.101 1.00 0.00 H new ATOM 0 HB VAL A 22 3.754 7.129 12.100 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.683 8.688 12.398 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.246 7.046 12.003 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.239 8.310 10.750 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.502 9.517 11.491 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.052 9.153 9.838 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.517 8.477 10.434 1.00 0.00 H new ATOM 320 N TYR A 23 5.721 7.729 8.631 1.00 0.00 N ATOM 321 CA TYR A 23 6.097 8.447 7.382 1.00 0.00 C ATOM 322 C TYR A 23 6.579 7.492 6.284 1.00 0.00 C ATOM 323 O TYR A 23 5.851 7.158 5.375 1.00 0.00 O ATOM 324 CB TYR A 23 7.247 9.382 7.734 1.00 0.00 C ATOM 325 CG TYR A 23 6.924 10.795 7.392 1.00 0.00 C ATOM 326 CD1 TYR A 23 6.804 11.167 6.058 1.00 0.00 C ATOM 327 CD2 TYR A 23 6.770 11.731 8.411 1.00 0.00 C ATOM 328 CE1 TYR A 23 6.522 12.500 5.733 1.00 0.00 C ATOM 329 CE2 TYR A 23 6.490 13.061 8.101 1.00 0.00 C ATOM 330 CZ TYR A 23 6.365 13.450 6.758 1.00 0.00 C ATOM 331 OH TYR A 23 6.088 14.764 6.445 1.00 0.00 O ATOM 0 H TYR A 23 6.428 7.776 9.365 1.00 0.00 H new ATOM 0 HA TYR A 23 5.221 8.974 7.003 1.00 0.00 H new ATOM 0 HB2 TYR A 23 7.467 9.305 8.799 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.145 9.073 7.200 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.928 10.432 5.276 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.868 11.426 9.443 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.426 12.797 4.699 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.370 13.788 8.890 1.00 0.00 H new ATOM 0 HH TYR A 23 6.009 15.287 7.270 1.00 0.00 H new ATOM 341 N MET A 24 7.823 7.088 6.351 1.00 0.00 N ATOM 342 CA MET A 24 8.394 6.201 5.312 1.00 0.00 C ATOM 343 C MET A 24 7.378 5.135 4.880 1.00 0.00 C ATOM 344 O MET A 24 7.444 4.627 3.778 1.00 0.00 O ATOM 345 CB MET A 24 9.676 5.528 5.846 1.00 0.00 C ATOM 346 CG MET A 24 10.789 5.677 4.811 1.00 0.00 C ATOM 347 SD MET A 24 12.127 4.517 5.190 1.00 0.00 S ATOM 348 CE MET A 24 13.307 5.733 5.826 1.00 0.00 C ATOM 0 H MET A 24 8.471 7.344 7.096 1.00 0.00 H new ATOM 0 HA MET A 24 8.641 6.806 4.440 1.00 0.00 H new ATOM 0 HB2 MET A 24 9.976 5.986 6.789 1.00 0.00 H new ATOM 0 HB3 MET A 24 9.490 4.473 6.049 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.399 5.484 3.812 1.00 0.00 H new ATOM 0 HG3 MET A 24 11.168 6.699 4.814 1.00 0.00 H new ATOM 0 HE1 MET A 24 14.191 5.751 5.188 1.00 0.00 H new ATOM 0 HE2 MET A 24 12.844 6.720 5.832 1.00 0.00 H new ATOM 0 HE3 MET A 24 13.597 5.462 6.841 1.00 0.00 H new ATOM 358 N SER A 25 6.441 4.782 5.721 1.00 0.00 N ATOM 359 CA SER A 25 5.442 3.747 5.315 1.00 0.00 C ATOM 360 C SER A 25 4.530 4.320 4.229 1.00 0.00 C ATOM 361 O SER A 25 4.492 3.829 3.117 1.00 0.00 O ATOM 362 CB SER A 25 4.596 3.334 6.518 1.00 0.00 C ATOM 363 OG SER A 25 3.689 2.312 6.124 1.00 0.00 O ATOM 0 H SER A 25 6.324 5.160 6.661 1.00 0.00 H new ATOM 0 HA SER A 25 5.970 2.874 4.932 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.238 2.976 7.323 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.048 4.193 6.905 1.00 0.00 H new ATOM 0 HG SER A 25 3.145 2.043 6.894 1.00 0.00 H new ATOM 369 N GLY A 26 3.798 5.358 4.534 1.00 0.00 N ATOM 370 CA GLY A 26 2.899 5.958 3.505 1.00 0.00 C ATOM 371 C GLY A 26 3.744 6.603 2.412 1.00 0.00 C ATOM 372 O GLY A 26 3.255 6.976 1.363 1.00 0.00 O ATOM 0 H GLY A 26 3.783 5.815 5.446 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.254 5.191 3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.248 6.702 3.964 1.00 0.00 H new ATOM 376 N LEU A 27 5.012 6.743 2.657 1.00 0.00 N ATOM 377 CA LEU A 27 5.906 7.365 1.661 1.00 0.00 C ATOM 378 C LEU A 27 6.607 6.272 0.856 1.00 0.00 C ATOM 379 O LEU A 27 7.210 6.527 -0.167 1.00 0.00 O ATOM 380 CB LEU A 27 6.933 8.208 2.404 1.00 0.00 C ATOM 381 CG LEU A 27 6.455 9.658 2.464 1.00 0.00 C ATOM 382 CD1 LEU A 27 5.378 9.794 3.544 1.00 0.00 C ATOM 383 CD2 LEU A 27 7.636 10.569 2.803 1.00 0.00 C ATOM 0 H LEU A 27 5.470 6.447 3.519 1.00 0.00 H new ATOM 0 HA LEU A 27 5.337 7.993 0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.077 7.820 3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.898 8.153 1.900 1.00 0.00 H new ATOM 0 HG LEU A 27 6.040 9.946 1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.036 10.828 3.588 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.537 9.143 3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.793 9.508 4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.297 11.604 2.846 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.051 10.283 3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.403 10.471 2.035 1.00 0.00 H new ATOM 395 N TRP A 28 6.516 5.049 1.304 1.00 0.00 N ATOM 396 CA TRP A 28 7.151 3.937 0.575 1.00 0.00 C ATOM 397 C TRP A 28 6.199 3.500 -0.526 1.00 0.00 C ATOM 398 O TRP A 28 6.592 2.947 -1.534 1.00 0.00 O ATOM 399 CB TRP A 28 7.438 2.802 1.568 1.00 0.00 C ATOM 400 CG TRP A 28 7.904 1.590 0.838 1.00 0.00 C ATOM 401 CD1 TRP A 28 7.178 0.942 -0.080 1.00 0.00 C ATOM 402 CD2 TRP A 28 9.167 0.872 0.954 1.00 0.00 C ATOM 403 NE1 TRP A 28 7.905 -0.135 -0.555 1.00 0.00 N ATOM 404 CE2 TRP A 28 9.141 -0.221 0.056 1.00 0.00 C ATOM 405 CE3 TRP A 28 10.319 1.059 1.739 1.00 0.00 C ATOM 406 CZ2 TRP A 28 10.220 -1.099 -0.060 1.00 0.00 C ATOM 407 CZ3 TRP A 28 11.407 0.178 1.626 1.00 0.00 C ATOM 408 CH2 TRP A 28 11.357 -0.898 0.729 1.00 0.00 C ATOM 0 H TRP A 28 6.021 4.780 2.154 1.00 0.00 H new ATOM 0 HA TRP A 28 8.097 4.233 0.122 1.00 0.00 H new ATOM 0 HB2 TRP A 28 8.196 3.118 2.285 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.538 2.570 2.137 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.183 1.216 -0.399 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.570 -0.784 -1.267 1.00 0.00 H new ATOM 0 HE3 TRP A 28 10.367 1.885 2.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 10.177 -1.926 -0.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 12.287 0.330 2.233 1.00 0.00 H new ATOM 0 HH2 TRP A 28 12.197 -1.572 0.647 1.00 0.00 H new ATOM 419 N LEU A 29 4.949 3.778 -0.344 1.00 0.00 N ATOM 420 CA LEU A 29 3.941 3.420 -1.369 1.00 0.00 C ATOM 421 C LEU A 29 3.950 4.511 -2.444 1.00 0.00 C ATOM 422 O LEU A 29 3.979 4.232 -3.625 1.00 0.00 O ATOM 423 CB LEU A 29 2.566 3.299 -0.678 1.00 0.00 C ATOM 424 CG LEU A 29 1.477 4.089 -1.416 1.00 0.00 C ATOM 425 CD1 LEU A 29 0.992 3.286 -2.623 1.00 0.00 C ATOM 426 CD2 LEU A 29 0.312 4.332 -0.459 1.00 0.00 C ATOM 0 H LEU A 29 4.575 4.245 0.482 1.00 0.00 H new ATOM 0 HA LEU A 29 4.164 2.466 -1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.279 2.249 -0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.643 3.660 0.347 1.00 0.00 H new ATOM 0 HG LEU A 29 1.878 5.042 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.218 3.848 -3.147 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.828 3.103 -3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.583 2.333 -2.286 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.469 4.893 -0.972 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.089 3.376 -0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.661 4.901 0.402 1.00 0.00 H new ATOM 438 N PHE A 30 3.925 5.755 -2.038 1.00 0.00 N ATOM 439 CA PHE A 30 3.938 6.856 -3.021 1.00 0.00 C ATOM 440 C PHE A 30 5.303 6.921 -3.696 1.00 0.00 C ATOM 441 O PHE A 30 5.501 7.628 -4.665 1.00 0.00 O ATOM 442 CB PHE A 30 3.641 8.182 -2.320 1.00 0.00 C ATOM 443 CG PHE A 30 2.189 8.545 -2.520 1.00 0.00 C ATOM 444 CD1 PHE A 30 1.184 7.733 -1.982 1.00 0.00 C ATOM 445 CD2 PHE A 30 1.848 9.694 -3.245 1.00 0.00 C ATOM 446 CE1 PHE A 30 -0.162 8.069 -2.167 1.00 0.00 C ATOM 447 CE2 PHE A 30 0.502 10.029 -3.431 1.00 0.00 C ATOM 448 CZ PHE A 30 -0.504 9.217 -2.892 1.00 0.00 C ATOM 0 H PHE A 30 3.896 6.047 -1.061 1.00 0.00 H new ATOM 0 HA PHE A 30 3.172 6.675 -3.775 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.863 8.100 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.282 8.968 -2.720 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.447 6.847 -1.424 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.623 10.321 -3.660 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.937 7.443 -1.750 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.239 10.914 -3.991 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.543 9.476 -3.035 1.00 0.00 H new ATOM 458 N SER A 31 6.240 6.174 -3.198 1.00 0.00 N ATOM 459 CA SER A 31 7.599 6.165 -3.809 1.00 0.00 C ATOM 460 C SER A 31 7.631 5.115 -4.920 1.00 0.00 C ATOM 461 O SER A 31 8.643 4.892 -5.552 1.00 0.00 O ATOM 462 CB SER A 31 8.641 5.822 -2.745 1.00 0.00 C ATOM 463 OG SER A 31 9.941 5.940 -3.306 1.00 0.00 O ATOM 0 H SER A 31 6.126 5.564 -2.389 1.00 0.00 H new ATOM 0 HA SER A 31 7.826 7.148 -4.221 1.00 0.00 H new ATOM 0 HB2 SER A 31 8.539 6.491 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.482 4.808 -2.377 1.00 0.00 H new ATOM 0 HG SER A 31 9.907 5.718 -4.260 1.00 0.00 H new ATOM 469 N ALA A 32 6.515 4.483 -5.169 1.00 0.00 N ATOM 470 CA ALA A 32 6.444 3.461 -6.245 1.00 0.00 C ATOM 471 C ALA A 32 5.392 3.917 -7.245 1.00 0.00 C ATOM 472 O ALA A 32 5.621 3.917 -8.433 1.00 0.00 O ATOM 473 CB ALA A 32 6.055 2.104 -5.655 1.00 0.00 C ATOM 0 H ALA A 32 5.641 4.636 -4.665 1.00 0.00 H new ATOM 0 HA ALA A 32 7.413 3.352 -6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.006 1.362 -6.452 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.801 1.799 -4.921 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.081 2.183 -5.172 1.00 0.00 H new ATOM 479 N VAL A 33 4.249 4.340 -6.779 1.00 0.00 N ATOM 480 CA VAL A 33 3.219 4.824 -7.722 1.00 0.00 C ATOM 481 C VAL A 33 3.698 6.126 -8.332 1.00 0.00 C ATOM 482 O VAL A 33 3.489 6.385 -9.492 1.00 0.00 O ATOM 483 CB VAL A 33 1.930 5.097 -6.994 1.00 0.00 C ATOM 484 CG1 VAL A 33 0.857 5.448 -8.021 1.00 0.00 C ATOM 485 CG2 VAL A 33 1.513 3.865 -6.191 1.00 0.00 C ATOM 0 H VAL A 33 3.991 4.369 -5.793 1.00 0.00 H new ATOM 0 HA VAL A 33 3.052 4.066 -8.487 1.00 0.00 H new ATOM 0 HB VAL A 33 2.061 5.928 -6.301 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.084 5.649 -7.510 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.163 6.333 -8.579 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.725 4.613 -8.709 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.580 4.071 -5.667 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.372 3.021 -6.866 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.290 3.623 -5.466 1.00 0.00 H new ATOM 495 N ALA A 34 4.348 6.949 -7.553 1.00 0.00 N ATOM 496 CA ALA A 34 4.861 8.226 -8.104 1.00 0.00 C ATOM 497 C ALA A 34 5.750 7.873 -9.264 1.00 0.00 C ATOM 498 O ALA A 34 5.727 8.486 -10.309 1.00 0.00 O ATOM 499 CB ALA A 34 5.729 8.921 -7.077 1.00 0.00 C ATOM 0 H ALA A 34 4.543 6.789 -6.565 1.00 0.00 H new ATOM 0 HA ALA A 34 4.030 8.872 -8.387 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.102 9.858 -7.490 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.141 9.127 -6.183 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.571 8.279 -6.817 1.00 0.00 H new ATOM 505 N ILE A 35 6.542 6.871 -9.056 1.00 0.00 N ATOM 506 CA ILE A 35 7.460 6.410 -10.097 1.00 0.00 C ATOM 507 C ILE A 35 6.639 5.964 -11.282 1.00 0.00 C ATOM 508 O ILE A 35 7.046 6.104 -12.418 1.00 0.00 O ATOM 509 CB ILE A 35 8.273 5.227 -9.583 1.00 0.00 C ATOM 510 CG1 ILE A 35 8.376 5.245 -8.067 1.00 0.00 C ATOM 511 CG2 ILE A 35 9.657 5.327 -10.170 1.00 0.00 C ATOM 512 CD1 ILE A 35 8.760 6.646 -7.587 1.00 0.00 C ATOM 0 H ILE A 35 6.586 6.344 -8.184 1.00 0.00 H new ATOM 0 HA ILE A 35 8.140 7.215 -10.378 1.00 0.00 H new ATOM 0 HB ILE A 35 7.781 4.300 -9.877 1.00 0.00 H new ATOM 0 HG12 ILE A 35 7.425 4.948 -7.626 1.00 0.00 H new ATOM 0 HG13 ILE A 35 9.121 4.521 -7.736 1.00 0.00 H new ATOM 0 HG21 ILE A 35 10.262 4.492 -9.819 1.00 0.00 H new ATOM 0 HG22 ILE A 35 9.594 5.297 -11.258 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.117 6.265 -9.859 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.832 6.651 -6.499 1.00 0.00 H new ATOM 0 HD12 ILE A 35 9.722 6.926 -8.016 1.00 0.00 H new ATOM 0 HD13 ILE A 35 8.000 7.360 -7.904 1.00 0.00 H new ATOM 524 N VAL A 36 5.473 5.436 -11.043 1.00 0.00 N ATOM 525 CA VAL A 36 4.658 5.015 -12.190 1.00 0.00 C ATOM 526 C VAL A 36 3.999 6.256 -12.759 1.00 0.00 C ATOM 527 O VAL A 36 3.599 6.318 -13.895 1.00 0.00 O ATOM 528 CB VAL A 36 3.625 3.992 -11.777 1.00 0.00 C ATOM 529 CG1 VAL A 36 3.245 3.180 -13.019 1.00 0.00 C ATOM 530 CG2 VAL A 36 4.233 3.075 -10.711 1.00 0.00 C ATOM 0 H VAL A 36 5.064 5.284 -10.121 1.00 0.00 H new ATOM 0 HA VAL A 36 5.284 4.539 -12.945 1.00 0.00 H new ATOM 0 HB VAL A 36 2.739 4.473 -11.364 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.499 2.432 -12.750 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.834 3.846 -13.778 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.131 2.683 -13.414 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.495 2.333 -10.406 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.108 2.570 -11.121 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.529 3.669 -9.846 1.00 0.00 H new ATOM 540 N ALA A 37 3.935 7.277 -11.985 1.00 0.00 N ATOM 541 CA ALA A 37 3.388 8.527 -12.499 1.00 0.00 C ATOM 542 C ALA A 37 4.493 9.127 -13.359 1.00 0.00 C ATOM 543 O ALA A 37 4.255 9.889 -14.276 1.00 0.00 O ATOM 544 CB ALA A 37 3.038 9.474 -11.355 1.00 0.00 C ATOM 0 H ALA A 37 4.241 7.297 -11.012 1.00 0.00 H new ATOM 0 HA ALA A 37 2.471 8.362 -13.065 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.632 10.400 -11.761 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.296 9.005 -10.708 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.936 9.694 -10.777 1.00 0.00 H new ATOM 550 N HIS A 38 5.720 8.767 -13.052 1.00 0.00 N ATOM 551 CA HIS A 38 6.878 9.281 -13.818 1.00 0.00 C ATOM 552 C HIS A 38 7.484 8.169 -14.686 1.00 0.00 C ATOM 553 O HIS A 38 8.601 8.279 -15.152 1.00 0.00 O ATOM 554 CB HIS A 38 7.944 9.754 -12.839 1.00 0.00 C ATOM 555 CG HIS A 38 7.360 10.758 -11.885 1.00 0.00 C ATOM 556 ND1 HIS A 38 6.292 11.615 -11.988 1.00 0.00 N flip ATOM 557 CD2 HIS A 38 7.891 10.967 -10.621 1.00 0.00 C flip ATOM 558 CE1 HIS A 38 6.161 12.345 -10.810 1.00 0.00 C flip ATOM 559 NE2 HIS A 38 7.149 11.915 -10.021 1.00 0.00 N flip ATOM 0 H HIS A 38 5.959 8.130 -12.292 1.00 0.00 H new ATOM 0 HA HIS A 38 6.542 10.098 -14.457 1.00 0.00 H new ATOM 0 HB2 HIS A 38 8.343 8.904 -12.285 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.777 10.199 -13.383 1.00 0.00 H new ATOM 0 HD2 HIS A 38 8.745 10.461 -10.196 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.420 13.097 -10.583 1.00 0.00 H new ATOM 0 HE2 HIS A 38 7.320 12.263 -9.078 1.00 0.00 H new ATOM 567 N LEU A 39 6.779 7.095 -14.885 1.00 0.00 N ATOM 568 CA LEU A 39 7.330 5.977 -15.695 1.00 0.00 C ATOM 569 C LEU A 39 7.277 6.283 -17.194 1.00 0.00 C ATOM 570 O LEU A 39 7.979 7.141 -17.686 1.00 0.00 O ATOM 571 CB LEU A 39 6.556 4.678 -15.393 1.00 0.00 C ATOM 572 CG LEU A 39 5.002 4.827 -15.502 1.00 0.00 C ATOM 573 CD1 LEU A 39 4.530 6.088 -16.275 1.00 0.00 C ATOM 574 CD2 LEU A 39 4.448 3.591 -16.217 1.00 0.00 C ATOM 0 H LEU A 39 5.839 6.942 -14.520 1.00 0.00 H new ATOM 0 HA LEU A 39 8.377 5.851 -15.420 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.886 3.901 -16.083 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.809 4.341 -14.388 1.00 0.00 H new ATOM 0 HG LEU A 39 4.629 4.929 -14.483 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.441 6.112 -16.302 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.900 6.982 -15.773 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.918 6.057 -17.293 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.365 3.676 -16.303 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.887 3.519 -17.212 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.698 2.697 -15.645 1.00 0.00 H new ATOM 586 N ALA A 40 6.457 5.574 -17.926 1.00 0.00 N ATOM 587 CA ALA A 40 6.343 5.796 -19.401 1.00 0.00 C ATOM 588 C ALA A 40 6.187 7.269 -19.754 1.00 0.00 C ATOM 589 O ALA A 40 6.198 7.648 -20.908 1.00 0.00 O ATOM 590 CB ALA A 40 5.147 5.017 -19.942 1.00 0.00 C ATOM 0 H ALA A 40 5.852 4.839 -17.559 1.00 0.00 H new ATOM 0 HA ALA A 40 7.268 5.444 -19.858 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.064 5.179 -21.017 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.286 3.954 -19.744 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.236 5.361 -19.452 1.00 0.00 H new ATOM 596 N VAL A 41 6.032 8.091 -18.785 1.00 0.00 N ATOM 597 CA VAL A 41 5.860 9.528 -19.032 1.00 0.00 C ATOM 598 C VAL A 41 7.243 10.161 -19.183 1.00 0.00 C ATOM 599 O VAL A 41 7.501 10.916 -20.100 1.00 0.00 O ATOM 600 CB VAL A 41 5.111 10.113 -17.837 1.00 0.00 C ATOM 601 CG1 VAL A 41 4.243 11.275 -18.304 1.00 0.00 C ATOM 602 CG2 VAL A 41 4.221 9.016 -17.218 1.00 0.00 C ATOM 0 H VAL A 41 6.016 7.823 -17.801 1.00 0.00 H new ATOM 0 HA VAL A 41 5.292 9.722 -19.942 1.00 0.00 H new ATOM 0 HB VAL A 41 5.821 10.472 -17.092 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.707 11.694 -17.452 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.874 12.044 -18.750 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.526 10.919 -19.044 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.682 9.424 -16.363 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.507 8.663 -17.963 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.844 8.184 -16.890 1.00 0.00 H new ATOM 612 N TYR A 42 8.141 9.833 -18.297 1.00 0.00 N ATOM 613 CA TYR A 42 9.519 10.378 -18.383 1.00 0.00 C ATOM 614 C TYR A 42 10.285 9.626 -19.473 1.00 0.00 C ATOM 615 O TYR A 42 11.057 10.197 -20.216 1.00 0.00 O ATOM 616 CB TYR A 42 10.222 10.186 -17.040 1.00 0.00 C ATOM 617 CG TYR A 42 9.695 11.204 -16.066 1.00 0.00 C ATOM 618 CD1 TYR A 42 8.416 11.045 -15.526 1.00 0.00 C ATOM 619 CD2 TYR A 42 10.475 12.310 -15.712 1.00 0.00 C ATOM 620 CE1 TYR A 42 7.915 11.997 -14.628 1.00 0.00 C ATOM 621 CE2 TYR A 42 9.975 13.262 -14.816 1.00 0.00 C ATOM 622 CZ TYR A 42 8.694 13.106 -14.275 1.00 0.00 C ATOM 623 OH TYR A 42 8.199 14.044 -13.392 1.00 0.00 O ATOM 0 H TYR A 42 7.975 9.205 -17.511 1.00 0.00 H new ATOM 0 HA TYR A 42 9.484 11.440 -18.625 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.047 9.178 -16.664 1.00 0.00 H new ATOM 0 HB3 TYR A 42 11.300 10.300 -17.159 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.815 10.190 -15.800 1.00 0.00 H new ATOM 0 HD2 TYR A 42 11.464 12.429 -16.130 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.928 11.875 -14.208 1.00 0.00 H new ATOM 0 HE2 TYR A 42 10.577 14.116 -14.543 1.00 0.00 H new ATOM 0 HH TYR A 42 7.556 13.617 -12.788 1.00 0.00 H new ATOM 633 N ILE A 43 10.070 8.342 -19.569 1.00 0.00 N ATOM 634 CA ILE A 43 10.776 7.535 -20.604 1.00 0.00 C ATOM 635 C ILE A 43 10.273 7.931 -21.996 1.00 0.00 C ATOM 636 O ILE A 43 10.794 7.486 -23.000 1.00 0.00 O ATOM 637 CB ILE A 43 10.494 6.050 -20.358 1.00 0.00 C ATOM 638 CG1 ILE A 43 11.295 5.576 -19.143 1.00 0.00 C ATOM 639 CG2 ILE A 43 10.901 5.233 -21.586 1.00 0.00 C ATOM 640 CD1 ILE A 43 10.599 4.369 -18.512 1.00 0.00 C ATOM 0 H ILE A 43 9.433 7.815 -18.972 1.00 0.00 H new ATOM 0 HA ILE A 43 11.849 7.720 -20.546 1.00 0.00 H new ATOM 0 HB ILE A 43 9.429 5.912 -20.173 1.00 0.00 H new ATOM 0 HG12 ILE A 43 12.308 5.309 -19.444 1.00 0.00 H new ATOM 0 HG13 ILE A 43 11.381 6.382 -18.414 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.698 4.178 -21.404 1.00 0.00 H new ATOM 0 HG22 ILE A 43 10.330 5.569 -22.452 1.00 0.00 H new ATOM 0 HG23 ILE A 43 11.965 5.370 -21.778 1.00 0.00 H new ATOM 0 HD11 ILE A 43 11.169 4.031 -17.647 1.00 0.00 H new ATOM 0 HD12 ILE A 43 9.595 4.652 -18.197 1.00 0.00 H new ATOM 0 HD13 ILE A 43 10.536 3.562 -19.242 1.00 0.00 H new ATOM 652 N TRP A 44 9.266 8.758 -22.068 1.00 0.00 N ATOM 653 CA TRP A 44 8.740 9.170 -23.402 1.00 0.00 C ATOM 654 C TRP A 44 8.948 10.671 -23.599 1.00 0.00 C ATOM 655 O TRP A 44 8.394 11.270 -24.499 1.00 0.00 O ATOM 656 CB TRP A 44 7.247 8.847 -23.487 1.00 0.00 C ATOM 657 CG TRP A 44 7.065 7.406 -23.842 1.00 0.00 C ATOM 658 CD1 TRP A 44 7.376 6.363 -23.038 1.00 0.00 C ATOM 659 CD2 TRP A 44 6.535 6.832 -25.071 1.00 0.00 C ATOM 660 NE1 TRP A 44 7.073 5.185 -23.698 1.00 0.00 N ATOM 661 CE2 TRP A 44 6.551 5.422 -24.954 1.00 0.00 C ATOM 662 CE3 TRP A 44 6.047 7.392 -26.266 1.00 0.00 C ATOM 663 CZ2 TRP A 44 6.099 4.597 -25.985 1.00 0.00 C ATOM 664 CZ3 TRP A 44 5.591 6.564 -27.305 1.00 0.00 C ATOM 665 CH2 TRP A 44 5.618 5.169 -27.164 1.00 0.00 C ATOM 0 H TRP A 44 8.786 9.165 -21.265 1.00 0.00 H new ATOM 0 HA TRP A 44 9.275 8.627 -24.181 1.00 0.00 H new ATOM 0 HB2 TRP A 44 6.763 9.061 -22.534 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.770 9.479 -24.236 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.792 6.438 -22.044 1.00 0.00 H new ATOM 0 HE1 TRP A 44 7.218 4.255 -23.305 1.00 0.00 H new ATOM 0 HE3 TRP A 44 6.023 8.465 -26.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 6.121 3.523 -25.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 5.217 7.004 -28.218 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.267 4.538 -27.967 1.00 0.00 H new ATOM 676 N ARG A 45 9.749 11.279 -22.773 1.00 0.00 N ATOM 677 CA ARG A 45 9.999 12.738 -22.924 1.00 0.00 C ATOM 678 C ARG A 45 10.457 13.011 -24.360 1.00 0.00 C ATOM 679 O ARG A 45 10.603 12.093 -25.142 1.00 0.00 O ATOM 680 CB ARG A 45 11.091 13.165 -21.941 1.00 0.00 C ATOM 681 CG ARG A 45 10.513 14.163 -20.936 1.00 0.00 C ATOM 682 CD ARG A 45 9.510 13.449 -20.028 1.00 0.00 C ATOM 683 NE ARG A 45 9.858 13.709 -18.601 1.00 0.00 N ATOM 684 CZ ARG A 45 9.566 14.858 -18.056 1.00 0.00 C ATOM 685 NH1 ARG A 45 8.449 15.462 -18.360 1.00 0.00 N ATOM 686 NH2 ARG A 45 10.390 15.403 -17.204 1.00 0.00 N ATOM 0 H ARG A 45 10.241 10.830 -22.001 1.00 0.00 H new ATOM 0 HA ARG A 45 9.089 13.301 -22.716 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.485 12.294 -21.418 1.00 0.00 H new ATOM 0 HB3 ARG A 45 11.924 13.617 -22.480 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.314 14.599 -20.339 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.024 14.983 -21.462 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.500 13.801 -20.237 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.522 12.377 -20.227 1.00 0.00 H new ATOM 0 HE ARG A 45 10.325 12.988 -18.051 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.803 15.036 -19.024 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.222 16.360 -17.933 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.262 14.931 -16.964 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.162 16.301 -16.778 1.00 0.00 H new ATOM 700 N PRO A 46 10.675 14.263 -24.666 1.00 0.00 N ATOM 701 CA PRO A 46 11.124 14.677 -26.005 1.00 0.00 C ATOM 702 C PRO A 46 12.611 14.357 -26.177 1.00 0.00 C ATOM 703 O PRO A 46 13.470 15.067 -25.693 1.00 0.00 O ATOM 704 CB PRO A 46 10.868 16.186 -26.023 1.00 0.00 C ATOM 705 CG PRO A 46 10.818 16.636 -24.544 1.00 0.00 C ATOM 706 CD PRO A 46 10.500 15.379 -23.712 1.00 0.00 C ATOM 0 HA PRO A 46 10.608 14.165 -26.817 1.00 0.00 H new ATOM 0 HB2 PRO A 46 11.659 16.708 -26.562 1.00 0.00 H new ATOM 0 HB3 PRO A 46 9.931 16.415 -26.531 1.00 0.00 H new ATOM 0 HG2 PRO A 46 11.769 17.072 -24.239 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.055 17.401 -24.397 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.173 15.284 -22.860 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.485 15.409 -23.315 1.00 0.00 H new ATOM 713 N TRP A 47 12.920 13.288 -26.860 1.00 0.00 N ATOM 714 CA TRP A 47 14.348 12.915 -27.056 1.00 0.00 C ATOM 715 C TRP A 47 14.498 12.202 -28.399 1.00 0.00 C ATOM 716 O TRP A 47 15.478 11.531 -28.655 1.00 0.00 O ATOM 717 CB TRP A 47 14.790 11.983 -25.924 1.00 0.00 C ATOM 718 CG TRP A 47 14.175 10.630 -26.109 1.00 0.00 C ATOM 719 CD1 TRP A 47 12.971 10.244 -25.623 1.00 0.00 C ATOM 720 CD2 TRP A 47 14.714 9.480 -26.823 1.00 0.00 C ATOM 721 NE1 TRP A 47 12.739 8.931 -25.995 1.00 0.00 N ATOM 722 CE2 TRP A 47 13.783 8.417 -26.736 1.00 0.00 C ATOM 723 CE3 TRP A 47 15.908 9.257 -27.532 1.00 0.00 C ATOM 724 CZ2 TRP A 47 14.028 7.179 -27.329 1.00 0.00 C ATOM 725 CZ3 TRP A 47 16.158 8.012 -28.131 1.00 0.00 C ATOM 726 CH2 TRP A 47 15.220 6.974 -28.029 1.00 0.00 C ATOM 0 H TRP A 47 12.244 12.657 -27.291 1.00 0.00 H new ATOM 0 HA TRP A 47 14.969 13.810 -27.047 1.00 0.00 H new ATOM 0 HB2 TRP A 47 15.877 11.900 -25.913 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.492 12.399 -24.961 1.00 0.00 H new ATOM 0 HD1 TRP A 47 12.302 10.860 -25.041 1.00 0.00 H new ATOM 0 HE1 TRP A 47 11.898 8.407 -25.751 1.00 0.00 H new ATOM 0 HE3 TRP A 47 16.638 10.049 -27.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.302 6.384 -27.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 17.078 7.853 -28.674 1.00 0.00 H new ATOM 0 HH2 TRP A 47 15.419 6.018 -28.491 1.00 0.00 H new ATOM 737 N PHE A 48 13.527 12.340 -29.257 1.00 0.00 N ATOM 738 CA PHE A 48 13.597 11.671 -30.582 1.00 0.00 C ATOM 739 C PHE A 48 14.687 12.330 -31.435 1.00 0.00 C ATOM 740 O PHE A 48 14.815 13.542 -31.363 1.00 0.00 O ATOM 741 CB PHE A 48 12.232 11.791 -31.270 1.00 0.00 C ATOM 742 CG PHE A 48 12.096 13.147 -31.929 1.00 0.00 C ATOM 743 CD1 PHE A 48 11.939 14.294 -31.143 1.00 0.00 C ATOM 744 CD2 PHE A 48 12.128 13.252 -33.324 1.00 0.00 C ATOM 745 CE1 PHE A 48 11.814 15.549 -31.754 1.00 0.00 C ATOM 746 CE2 PHE A 48 12.003 14.505 -33.935 1.00 0.00 C ATOM 747 CZ PHE A 48 11.846 15.654 -33.149 1.00 0.00 C ATOM 748 OXT PHE A 48 15.372 11.612 -32.143 1.00 0.00 O ATOM 0 H PHE A 48 12.684 12.891 -29.095 1.00 0.00 H new ATOM 0 HA PHE A 48 13.846 10.617 -30.457 1.00 0.00 H new ATOM 0 HB2 PHE A 48 12.122 11.004 -32.016 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.435 11.652 -30.540 1.00 0.00 H new ATOM 0 HD1 PHE A 48 11.914 14.212 -30.066 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.249 12.366 -33.929 1.00 0.00 H new ATOM 0 HE1 PHE A 48 11.693 16.435 -31.148 1.00 0.00 H new ATOM 0 HE2 PHE A 48 12.028 14.586 -35.012 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.750 16.621 -33.620 1.00 0.00 H new TER 758 PHE A 48