USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 7 MET CE :methyl -176:sc= -0.0933 (180deg=-0.13) USER MOD Set 1.2: A 35 TYR OH : rot 180:sc=-0.00332 USER MOD Set 2.1: A 31 TYR OH : rot 16:sc= 1.11 USER MOD Set 2.2: A 33 GLN : amide:sc= 0.961 K(o=2.1,f=-1.4) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.789 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 14 THR OG1 : rot 87:sc= 1.27 USER MOD Single : A 20 HIS : no HD1:sc= -0.016 X(o=-0.016,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -166:sc= -0.0333 (180deg=-0.202) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -20:sc= 0.293 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HE2:sc= 0.226 K(o=0.23,f=-4.3!) USER MOD Single : A 54 TYR OH : rot 15:sc= 0.0968 USER MOD Single : A 55 THR OG1 : rot 46:sc= 0.283 USER MOD Single : A 58 TYR OH : rot -79:sc= 1 USER MOD Single : A 60 ASN : amide:sc= -0.405 X(o=-0.4,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.255 -1.816 -1.170 1.00 75.24 N ATOM 88 CA MET A 7 15.950 -1.440 -0.636 1.00 2.41 C ATOM 89 C MET A 7 14.839 -2.409 -1.062 1.00 21.52 C ATOM 90 O MET A 7 15.058 -3.332 -1.855 1.00 52.05 O ATOM 91 CB MET A 7 15.630 0.001 -1.062 1.00 15.34 C ATOM 92 CG MET A 7 15.733 0.277 -2.566 1.00 71.21 C ATOM 93 SD MET A 7 15.004 1.859 -3.049 1.00 73.35 S ATOM 94 CE MET A 7 13.266 1.350 -3.133 1.00 40.43 C ATOM 0 HA MET A 7 15.995 -1.498 0.452 1.00 2.41 H new ATOM 0 HB2 MET A 7 14.620 0.244 -0.733 1.00 15.34 H new ATOM 0 HB3 MET A 7 16.307 0.676 -0.538 1.00 15.34 H new ATOM 0 HG2 MET A 7 16.782 0.262 -2.861 1.00 71.21 H new ATOM 0 HG3 MET A 7 15.237 -0.526 -3.111 1.00 71.21 H new ATOM 0 HE1 MET A 7 12.660 2.183 -3.489 1.00 40.43 H new ATOM 0 HE2 MET A 7 13.166 0.509 -3.819 1.00 40.43 H new ATOM 0 HE3 MET A 7 12.926 1.051 -2.141 1.00 40.43 H new ATOM 102 N LYS A 8 13.630 -2.179 -0.535 1.00 74.34 N ATOM 103 CA LYS A 8 12.407 -2.919 -0.850 1.00 42.23 C ATOM 104 C LYS A 8 12.017 -2.769 -2.329 1.00 0.22 C ATOM 105 O LYS A 8 12.475 -1.854 -3.022 1.00 20.42 O ATOM 106 CB LYS A 8 11.263 -2.420 0.050 1.00 52.02 C ATOM 107 CG LYS A 8 11.446 -2.673 1.562 1.00 11.40 C ATOM 108 CD LYS A 8 10.148 -2.295 2.300 1.00 14.34 C ATOM 109 CE LYS A 8 10.292 -1.687 3.705 1.00 73.14 C ATOM 110 NZ LYS A 8 10.437 -2.676 4.792 1.00 4.42 N ATOM 0 H LYS A 8 13.473 -1.441 0.151 1.00 74.34 H new ATOM 0 HA LYS A 8 12.591 -3.977 -0.665 1.00 42.23 H new ATOM 0 HB2 LYS A 8 11.140 -1.349 -0.109 1.00 52.02 H new ATOM 0 HB3 LYS A 8 10.337 -2.898 -0.271 1.00 52.02 H new ATOM 0 HG2 LYS A 8 11.688 -3.721 1.741 1.00 11.40 H new ATOM 0 HG3 LYS A 8 12.280 -2.084 1.943 1.00 11.40 H new ATOM 0 HD2 LYS A 8 9.600 -1.586 1.679 1.00 14.34 H new ATOM 0 HD3 LYS A 8 9.532 -3.190 2.381 1.00 14.34 H new ATOM 0 HE2 LYS A 8 11.160 -1.027 3.714 1.00 73.14 H new ATOM 0 HE3 LYS A 8 9.419 -1.068 3.910 1.00 73.14 H new ATOM 0 HZ1 LYS A 8 10.528 -2.181 5.702 1.00 4.42 H new ATOM 0 HZ2 LYS A 8 9.599 -3.292 4.815 1.00 4.42 H new ATOM 0 HZ3 LYS A 8 11.286 -3.253 4.625 1.00 4.42 H new ATOM 120 N THR A 9 11.179 -3.672 -2.819 1.00 20.41 N ATOM 121 CA THR A 9 10.636 -3.713 -4.174 1.00 74.41 C ATOM 122 C THR A 9 9.248 -3.060 -4.211 1.00 35.30 C ATOM 123 O THR A 9 8.700 -2.693 -3.166 1.00 0.31 O ATOM 124 CB THR A 9 10.560 -5.194 -4.596 1.00 13.35 C ATOM 125 OG1 THR A 9 10.008 -5.955 -3.541 1.00 62.32 O ATOM 126 CG2 THR A 9 11.940 -5.746 -4.932 1.00 34.45 C ATOM 0 H THR A 9 10.838 -4.444 -2.247 1.00 20.41 H new ATOM 0 HA THR A 9 11.273 -3.158 -4.863 1.00 74.41 H new ATOM 0 HB THR A 9 9.933 -5.260 -5.485 1.00 13.35 H new ATOM 0 HG1 THR A 9 9.957 -6.896 -3.808 1.00 62.32 H new ATOM 0 HG21 THR A 9 11.852 -6.792 -5.226 1.00 34.45 H new ATOM 0 HG22 THR A 9 12.371 -5.174 -5.753 1.00 34.45 H new ATOM 0 HG23 THR A 9 12.586 -5.668 -4.057 1.00 34.45 H new ATOM 134 N GLN A 10 8.640 -2.957 -5.401 1.00 64.32 N ATOM 135 CA GLN A 10 7.206 -2.709 -5.489 1.00 64.13 C ATOM 136 C GLN A 10 6.459 -3.891 -4.865 1.00 23.15 C ATOM 137 O GLN A 10 5.474 -3.671 -4.161 1.00 1.20 O ATOM 138 CB GLN A 10 6.778 -2.474 -6.947 1.00 12.20 C ATOM 139 CG GLN A 10 5.296 -2.074 -7.058 1.00 65.44 C ATOM 140 CD GLN A 10 4.809 -1.945 -8.503 1.00 0.34 C ATOM 141 OE1 GLN A 10 5.568 -1.657 -9.423 1.00 12.04 O ATOM 142 NE2 GLN A 10 3.532 -2.189 -8.743 1.00 63.13 N ATOM 0 H GLN A 10 9.115 -3.041 -6.300 1.00 64.32 H new ATOM 0 HA GLN A 10 6.956 -1.803 -4.937 1.00 64.13 H new ATOM 0 HB2 GLN A 10 7.398 -1.692 -7.385 1.00 12.20 H new ATOM 0 HB3 GLN A 10 6.953 -3.381 -7.526 1.00 12.20 H new ATOM 0 HG2 GLN A 10 4.687 -2.816 -6.542 1.00 65.44 H new ATOM 0 HG3 GLN A 10 5.144 -1.124 -6.545 1.00 65.44 H new ATOM 0 HE21 GLN A 10 2.905 -2.428 -7.975 1.00 63.13 H new ATOM 0 HE22 GLN A 10 3.174 -2.138 -9.697 1.00 63.13 H new ATOM 149 N GLU A 11 6.908 -5.130 -5.108 1.00 14.31 N ATOM 150 CA GLU A 11 6.293 -6.323 -4.564 1.00 20.34 C ATOM 151 C GLU A 11 6.241 -6.253 -3.038 1.00 42.22 C ATOM 152 O GLU A 11 5.153 -6.382 -2.499 1.00 22.42 O ATOM 153 CB GLU A 11 6.998 -7.582 -5.093 1.00 22.20 C ATOM 154 CG GLU A 11 6.011 -8.748 -4.998 1.00 34.40 C ATOM 155 CD GLU A 11 6.484 -10.063 -5.629 1.00 71.31 C ATOM 156 OE1 GLU A 11 7.149 -10.019 -6.696 1.00 51.12 O ATOM 157 OE2 GLU A 11 6.092 -11.143 -5.139 1.00 34.50 O ATOM 0 H GLU A 11 7.719 -5.322 -5.696 1.00 14.31 H new ATOM 0 HA GLU A 11 5.259 -6.384 -4.903 1.00 20.34 H new ATOM 0 HB2 GLU A 11 7.317 -7.435 -6.125 1.00 22.20 H new ATOM 0 HB3 GLU A 11 7.894 -7.792 -4.509 1.00 22.20 H new ATOM 0 HG2 GLU A 11 5.788 -8.929 -3.946 1.00 34.40 H new ATOM 0 HG3 GLU A 11 5.077 -8.451 -5.475 1.00 34.40 H new ATOM 162 N GLU A 12 7.355 -5.941 -2.364 1.00 73.31 N ATOM 163 CA GLU A 12 7.445 -5.734 -0.915 1.00 52.11 C ATOM 164 C GLU A 12 6.363 -4.778 -0.431 1.00 13.12 C ATOM 165 O GLU A 12 5.561 -5.122 0.430 1.00 23.12 O ATOM 166 CB GLU A 12 8.813 -5.144 -0.558 1.00 71.12 C ATOM 167 CG GLU A 12 9.907 -6.200 -0.395 1.00 64.34 C ATOM 168 CD GLU A 12 10.147 -6.569 1.067 1.00 40.42 C ATOM 169 OE1 GLU A 12 9.177 -6.629 1.859 1.00 12.02 O ATOM 170 OE2 GLU A 12 11.318 -6.802 1.441 1.00 20.32 O ATOM 0 H GLU A 12 8.253 -5.821 -2.833 1.00 73.31 H new ATOM 0 HA GLU A 12 7.311 -6.701 -0.430 1.00 52.11 H new ATOM 0 HB2 GLU A 12 9.111 -4.440 -1.335 1.00 71.12 H new ATOM 0 HB3 GLU A 12 8.725 -4.577 0.369 1.00 71.12 H new ATOM 0 HG2 GLU A 12 9.630 -7.095 -0.952 1.00 64.34 H new ATOM 0 HG3 GLU A 12 10.835 -5.828 -0.830 1.00 64.34 H new ATOM 175 N LEU A 13 6.338 -3.564 -0.983 1.00 31.20 N ATOM 176 CA LEU A 13 5.396 -2.524 -0.583 1.00 0.03 C ATOM 177 C LEU A 13 3.957 -3.016 -0.748 1.00 63.41 C ATOM 178 O LEU A 13 3.123 -2.792 0.125 1.00 12.42 O ATOM 179 CB LEU A 13 5.669 -1.272 -1.438 1.00 40.43 C ATOM 180 CG LEU A 13 6.688 -0.257 -0.891 1.00 43.31 C ATOM 181 CD1 LEU A 13 7.863 -0.861 -0.127 1.00 44.21 C ATOM 182 CD2 LEU A 13 7.253 0.528 -2.076 1.00 2.31 C ATOM 0 H LEU A 13 6.976 -3.275 -1.725 1.00 31.20 H new ATOM 0 HA LEU A 13 5.528 -2.275 0.470 1.00 0.03 H new ATOM 0 HB2 LEU A 13 6.012 -1.601 -2.419 1.00 40.43 H new ATOM 0 HB3 LEU A 13 4.723 -0.753 -1.589 1.00 40.43 H new ATOM 0 HG LEU A 13 6.145 0.360 -0.175 1.00 43.31 H new ATOM 0 HD11 LEU A 13 8.522 -0.064 0.216 1.00 44.21 H new ATOM 0 HD12 LEU A 13 7.490 -1.419 0.732 1.00 44.21 H new ATOM 0 HD13 LEU A 13 8.417 -1.533 -0.783 1.00 44.21 H new ATOM 0 HD21 LEU A 13 7.980 1.257 -1.717 1.00 2.31 H new ATOM 0 HD22 LEU A 13 7.740 -0.159 -2.769 1.00 2.31 H new ATOM 0 HD23 LEU A 13 6.443 1.046 -2.589 1.00 2.31 H new ATOM 193 N THR A 14 3.663 -3.707 -1.848 1.00 0.10 N ATOM 194 CA THR A 14 2.350 -4.286 -2.096 1.00 3.30 C ATOM 195 C THR A 14 2.055 -5.386 -1.061 1.00 24.10 C ATOM 196 O THR A 14 0.938 -5.483 -0.553 1.00 63.21 O ATOM 197 CB THR A 14 2.296 -4.834 -3.537 1.00 22.44 C ATOM 198 OG1 THR A 14 2.837 -3.921 -4.479 1.00 34.25 O ATOM 199 CG2 THR A 14 0.857 -5.092 -3.985 1.00 64.41 C ATOM 0 H THR A 14 4.335 -3.880 -2.595 1.00 0.10 H new ATOM 0 HA THR A 14 1.581 -3.520 -1.992 1.00 3.30 H new ATOM 0 HB THR A 14 2.878 -5.755 -3.512 1.00 22.44 H new ATOM 0 HG1 THR A 14 3.806 -4.052 -4.543 1.00 34.25 H new ATOM 0 HG21 THR A 14 0.857 -5.477 -5.005 1.00 64.41 H new ATOM 0 HG22 THR A 14 0.395 -5.822 -3.321 1.00 64.41 H new ATOM 0 HG23 THR A 14 0.292 -4.160 -3.949 1.00 64.41 H new ATOM 207 N GLU A 15 3.033 -6.241 -0.767 1.00 5.41 N ATOM 208 CA GLU A 15 2.928 -7.400 0.099 1.00 32.33 C ATOM 209 C GLU A 15 2.715 -7.007 1.549 1.00 23.30 C ATOM 210 O GLU A 15 1.971 -7.714 2.225 1.00 71.15 O ATOM 211 CB GLU A 15 4.183 -8.284 -0.035 1.00 1.01 C ATOM 212 CG GLU A 15 4.070 -9.284 -1.189 1.00 21.51 C ATOM 213 CD GLU A 15 3.040 -10.359 -0.852 1.00 13.12 C ATOM 214 OE1 GLU A 15 3.387 -11.350 -0.172 1.00 40.35 O ATOM 215 OE2 GLU A 15 1.849 -10.195 -1.220 1.00 1.35 O ATOM 0 H GLU A 15 3.971 -6.132 -1.152 1.00 5.41 H new ATOM 0 HA GLU A 15 2.053 -7.967 -0.219 1.00 32.33 H new ATOM 0 HB2 GLU A 15 5.056 -7.650 -0.191 1.00 1.01 H new ATOM 0 HB3 GLU A 15 4.344 -8.825 0.897 1.00 1.01 H new ATOM 0 HG2 GLU A 15 3.780 -8.765 -2.103 1.00 21.51 H new ATOM 0 HG3 GLU A 15 5.040 -9.745 -1.378 1.00 21.51 H new ATOM 220 N ILE A 16 3.334 -5.922 2.025 1.00 20.24 N ATOM 221 CA ILE A 16 3.129 -5.410 3.378 1.00 13.32 C ATOM 222 C ILE A 16 1.648 -5.064 3.500 1.00 14.02 C ATOM 223 O ILE A 16 0.936 -5.671 4.297 1.00 62.45 O ATOM 224 CB ILE A 16 4.034 -4.177 3.658 1.00 4.40 C ATOM 225 CG1 ILE A 16 5.538 -4.527 3.633 1.00 42.51 C ATOM 226 CG2 ILE A 16 3.703 -3.529 5.020 1.00 53.35 C ATOM 227 CD1 ILE A 16 6.441 -3.311 3.387 1.00 31.32 C ATOM 0 H ILE A 16 3.995 -5.373 1.476 1.00 20.24 H new ATOM 0 HA ILE A 16 3.406 -6.157 4.122 1.00 13.32 H new ATOM 0 HB ILE A 16 3.826 -3.473 2.853 1.00 4.40 H new ATOM 0 HG12 ILE A 16 5.812 -4.988 4.582 1.00 42.51 H new ATOM 0 HG13 ILE A 16 5.718 -5.268 2.854 1.00 42.51 H new ATOM 0 HG21 ILE A 16 4.355 -2.671 5.182 1.00 53.35 H new ATOM 0 HG22 ILE A 16 2.663 -3.201 5.024 1.00 53.35 H new ATOM 0 HG23 ILE A 16 3.857 -4.257 5.816 1.00 53.35 H new ATOM 0 HD11 ILE A 16 7.484 -3.628 3.382 1.00 31.32 H new ATOM 0 HD12 ILE A 16 6.193 -2.862 2.425 1.00 31.32 H new ATOM 0 HD13 ILE A 16 6.288 -2.578 4.179 1.00 31.32 H new ATOM 238 N VAL A 17 1.168 -4.115 2.689 1.00 43.05 N ATOM 239 CA VAL A 17 -0.200 -3.632 2.798 1.00 42.35 C ATOM 240 C VAL A 17 -1.164 -4.809 2.662 1.00 35.21 C ATOM 241 O VAL A 17 -2.041 -4.969 3.501 1.00 72.32 O ATOM 242 CB VAL A 17 -0.470 -2.505 1.781 1.00 15.54 C ATOM 243 CG1 VAL A 17 -1.900 -1.959 1.938 1.00 14.30 C ATOM 244 CG2 VAL A 17 0.527 -1.344 1.967 1.00 73.44 C ATOM 0 H VAL A 17 1.713 -3.670 1.951 1.00 43.05 H new ATOM 0 HA VAL A 17 -0.360 -3.189 3.781 1.00 42.35 H new ATOM 0 HB VAL A 17 -0.349 -2.931 0.785 1.00 15.54 H new ATOM 0 HG11 VAL A 17 -2.068 -1.165 1.210 1.00 14.30 H new ATOM 0 HG12 VAL A 17 -2.617 -2.763 1.770 1.00 14.30 H new ATOM 0 HG13 VAL A 17 -2.029 -1.562 2.945 1.00 14.30 H new ATOM 0 HG21 VAL A 17 0.315 -0.562 1.238 1.00 73.44 H new ATOM 0 HG22 VAL A 17 0.429 -0.938 2.974 1.00 73.44 H new ATOM 0 HG23 VAL A 17 1.543 -1.710 1.821 1.00 73.44 H new ATOM 254 N ARG A 18 -1.008 -5.663 1.647 1.00 53.01 N ATOM 255 CA ARG A 18 -1.938 -6.764 1.404 1.00 22.24 C ATOM 256 C ARG A 18 -1.927 -7.782 2.548 1.00 74.14 C ATOM 257 O ARG A 18 -2.998 -8.235 2.951 1.00 62.31 O ATOM 258 CB ARG A 18 -1.569 -7.442 0.090 1.00 21.23 C ATOM 259 CG ARG A 18 -2.760 -8.240 -0.450 1.00 22.13 C ATOM 260 CD ARG A 18 -2.327 -9.319 -1.439 1.00 20.22 C ATOM 261 NE ARG A 18 -3.498 -9.921 -2.083 1.00 52.52 N ATOM 262 CZ ARG A 18 -3.595 -11.179 -2.516 1.00 53.14 C ATOM 263 NH1 ARG A 18 -2.545 -11.987 -2.498 1.00 14.32 N ATOM 264 NH2 ARG A 18 -4.747 -11.647 -2.978 1.00 44.03 N ATOM 0 H ARG A 18 -0.240 -5.610 0.977 1.00 53.01 H new ATOM 0 HA ARG A 18 -2.948 -6.358 1.346 1.00 22.24 H new ATOM 0 HB2 ARG A 18 -1.264 -6.693 -0.640 1.00 21.23 H new ATOM 0 HB3 ARG A 18 -0.717 -8.105 0.242 1.00 21.23 H new ATOM 0 HG2 ARG A 18 -3.292 -8.703 0.381 1.00 22.13 H new ATOM 0 HG3 ARG A 18 -3.459 -7.561 -0.938 1.00 22.13 H new ATOM 0 HD2 ARG A 18 -1.671 -8.887 -2.194 1.00 20.22 H new ATOM 0 HD3 ARG A 18 -1.754 -10.088 -0.921 1.00 20.22 H new ATOM 0 HE ARG A 18 -4.314 -9.323 -2.212 1.00 52.52 H new ATOM 0 HH11 ARG A 18 -1.648 -11.649 -2.150 1.00 14.32 H new ATOM 0 HH12 ARG A 18 -2.634 -12.947 -2.832 1.00 14.32 H new ATOM 0 HH21 ARG A 18 -5.569 -11.043 -3.004 1.00 44.03 H new ATOM 0 HH22 ARG A 18 -4.811 -12.610 -3.307 1.00 44.03 H new ATOM 275 N ASP A 19 -0.753 -8.128 3.088 1.00 22.11 N ATOM 276 CA ASP A 19 -0.635 -9.037 4.236 1.00 55.23 C ATOM 277 C ASP A 19 -1.414 -8.490 5.424 1.00 62.23 C ATOM 278 O ASP A 19 -2.023 -9.245 6.182 1.00 41.43 O ATOM 279 CB ASP A 19 0.825 -9.211 4.669 1.00 43.02 C ATOM 280 CG ASP A 19 0.931 -10.050 5.948 1.00 42.42 C ATOM 281 OD1 ASP A 19 0.660 -11.266 5.883 1.00 4.22 O ATOM 282 OD2 ASP A 19 1.325 -9.498 7.003 1.00 40.13 O ATOM 0 H ASP A 19 0.143 -7.786 2.742 1.00 22.11 H new ATOM 0 HA ASP A 19 -1.037 -10.001 3.922 1.00 55.23 H new ATOM 0 HB2 ASP A 19 1.389 -9.691 3.869 1.00 43.02 H new ATOM 0 HB3 ASP A 19 1.276 -8.233 4.835 1.00 43.02 H new ATOM 286 N HIS A 20 -1.435 -7.167 5.549 1.00 15.41 N ATOM 287 CA HIS A 20 -2.108 -6.463 6.629 1.00 75.12 C ATOM 288 C HIS A 20 -3.587 -6.224 6.335 1.00 4.01 C ATOM 289 O HIS A 20 -4.252 -5.546 7.124 1.00 62.12 O ATOM 290 CB HIS A 20 -1.371 -5.143 6.903 1.00 74.25 C ATOM 291 CG HIS A 20 -0.087 -5.289 7.680 1.00 22.24 C ATOM 292 ND1 HIS A 20 0.245 -4.576 8.808 1.00 32.23 N ATOM 293 CD2 HIS A 20 0.985 -6.080 7.367 1.00 61.42 C ATOM 294 CE1 HIS A 20 1.501 -4.904 9.148 1.00 14.00 C ATOM 295 NE2 HIS A 20 1.985 -5.836 8.312 1.00 0.11 N ATOM 0 H HIS A 20 -0.974 -6.543 4.887 1.00 15.41 H new ATOM 0 HA HIS A 20 -2.077 -7.089 7.521 1.00 75.12 H new ATOM 0 HB2 HIS A 20 -1.151 -4.661 5.951 1.00 74.25 H new ATOM 0 HB3 HIS A 20 -2.038 -4.477 7.451 1.00 74.25 H new ATOM 0 HD2 HIS A 20 1.047 -6.769 6.538 1.00 61.42 H new ATOM 0 HE1 HIS A 20 2.046 -4.478 9.978 1.00 14.00 H new ATOM 0 HE2 HIS A 20 2.903 -6.279 8.358 1.00 0.11 H new ATOM 302 N PHE A 21 -4.109 -6.758 5.228 1.00 40.55 N ATOM 303 CA PHE A 21 -5.443 -6.435 4.759 1.00 13.40 C ATOM 304 C PHE A 21 -6.320 -7.604 4.366 1.00 31.45 C ATOM 305 O PHE A 21 -7.528 -7.397 4.247 1.00 41.02 O ATOM 306 CB PHE A 21 -5.341 -5.398 3.634 1.00 32.13 C ATOM 307 CG PHE A 21 -6.286 -4.239 3.773 1.00 44.11 C ATOM 308 CD1 PHE A 21 -6.475 -3.647 5.032 1.00 13.12 C ATOM 309 CD2 PHE A 21 -6.873 -3.673 2.633 1.00 32.43 C ATOM 310 CE1 PHE A 21 -7.273 -2.505 5.148 1.00 14.04 C ATOM 311 CE2 PHE A 21 -7.747 -2.583 2.771 1.00 31.44 C ATOM 312 CZ PHE A 21 -7.936 -1.986 4.028 1.00 65.45 C ATOM 0 H PHE A 21 -3.613 -7.425 4.637 1.00 40.55 H new ATOM 0 HA PHE A 21 -5.967 -6.024 5.622 1.00 13.40 H new ATOM 0 HB2 PHE A 21 -4.320 -5.017 3.599 1.00 32.13 H new ATOM 0 HB3 PHE A 21 -5.530 -5.893 2.681 1.00 32.13 H new ATOM 0 HD1 PHE A 21 -6.006 -4.072 5.907 1.00 13.12 H new ATOM 0 HD2 PHE A 21 -6.654 -4.073 1.654 1.00 32.43 H new ATOM 0 HE1 PHE A 21 -7.379 -2.020 6.107 1.00 14.04 H new ATOM 0 HE2 PHE A 21 -8.275 -2.203 1.909 1.00 31.44 H new ATOM 0 HZ PHE A 21 -8.589 -1.132 4.131 1.00 65.45 H new ATOM 321 N SER A 22 -5.793 -8.828 4.279 1.00 24.22 N ATOM 322 CA SER A 22 -6.672 -9.978 4.120 1.00 63.41 C ATOM 323 C SER A 22 -7.639 -10.095 5.305 1.00 63.15 C ATOM 324 O SER A 22 -8.684 -10.731 5.169 1.00 4.21 O ATOM 325 CB SER A 22 -5.870 -11.266 3.901 1.00 42.04 C ATOM 326 OG SER A 22 -5.380 -11.826 5.103 1.00 64.52 O ATOM 0 H SER A 22 -4.796 -9.040 4.315 1.00 24.22 H new ATOM 0 HA SER A 22 -7.274 -9.824 3.224 1.00 63.41 H new ATOM 0 HB2 SER A 22 -6.501 -11.998 3.397 1.00 42.04 H new ATOM 0 HB3 SER A 22 -5.032 -11.056 3.237 1.00 42.04 H new ATOM 0 HG SER A 22 -4.879 -12.644 4.902 1.00 64.52 H new ATOM 331 N ASP A 23 -7.335 -9.470 6.453 1.00 45.34 N ATOM 332 CA ASP A 23 -8.157 -9.627 7.653 1.00 31.20 C ATOM 333 C ASP A 23 -9.194 -8.515 7.772 1.00 65.52 C ATOM 334 O ASP A 23 -9.991 -8.520 8.710 1.00 14.45 O ATOM 335 CB ASP A 23 -7.287 -9.694 8.908 1.00 40.22 C ATOM 336 CG ASP A 23 -6.533 -11.019 8.972 1.00 61.42 C ATOM 337 OD1 ASP A 23 -7.182 -12.069 9.198 1.00 34.13 O ATOM 338 OD2 ASP A 23 -5.306 -11.038 8.718 1.00 14.42 O ATOM 0 H ASP A 23 -6.530 -8.855 6.571 1.00 45.34 H new ATOM 0 HA ASP A 23 -8.694 -10.571 7.559 1.00 31.20 H new ATOM 0 HB2 ASP A 23 -6.578 -8.866 8.910 1.00 40.22 H new ATOM 0 HB3 ASP A 23 -7.910 -9.581 9.795 1.00 40.22 H new ATOM 342 N MET A 24 -9.203 -7.558 6.840 1.00 25.20 N ATOM 343 CA MET A 24 -10.073 -6.390 6.866 1.00 15.44 C ATOM 344 C MET A 24 -10.999 -6.328 5.653 1.00 75.35 C ATOM 345 O MET A 24 -11.708 -5.331 5.501 1.00 61.24 O ATOM 346 CB MET A 24 -9.246 -5.116 7.094 1.00 23.20 C ATOM 347 CG MET A 24 -8.716 -5.124 8.531 1.00 32.32 C ATOM 348 SD MET A 24 -8.069 -3.547 9.130 1.00 51.25 S ATOM 349 CE MET A 24 -6.305 -3.920 9.131 1.00 22.33 C ATOM 0 H MET A 24 -8.587 -7.579 6.027 1.00 25.20 H new ATOM 0 HA MET A 24 -10.751 -6.477 7.715 1.00 15.44 H new ATOM 0 HB2 MET A 24 -8.418 -5.071 6.386 1.00 23.20 H new ATOM 0 HB3 MET A 24 -9.860 -4.232 6.923 1.00 23.20 H new ATOM 0 HG2 MET A 24 -9.520 -5.443 9.195 1.00 32.32 H new ATOM 0 HG3 MET A 24 -7.927 -5.872 8.605 1.00 32.32 H new ATOM 0 HE1 MET A 24 -5.772 -3.158 9.701 1.00 22.33 H new ATOM 0 HE2 MET A 24 -6.140 -4.896 9.587 1.00 22.33 H new ATOM 0 HE3 MET A 24 -5.935 -3.931 8.106 1.00 22.33 H new ATOM 357 N GLY A 25 -11.066 -7.393 4.845 1.00 11.54 N ATOM 358 CA GLY A 25 -12.162 -7.589 3.903 1.00 20.32 C ATOM 359 C GLY A 25 -11.718 -8.117 2.546 1.00 72.12 C ATOM 360 O GLY A 25 -10.587 -8.566 2.353 1.00 1.33 O ATOM 0 H GLY A 25 -10.366 -8.135 4.829 1.00 11.54 H new ATOM 0 HA2 GLY A 25 -12.881 -8.285 4.336 1.00 20.32 H new ATOM 0 HA3 GLY A 25 -12.681 -6.641 3.762 1.00 20.32 H new ATOM 364 N GLU A 26 -12.656 -8.076 1.604 1.00 15.21 N ATOM 365 CA GLU A 26 -12.568 -8.638 0.266 1.00 54.41 C ATOM 366 C GLU A 26 -12.268 -7.514 -0.740 1.00 73.21 C ATOM 367 O GLU A 26 -13.111 -6.866 -1.364 1.00 74.44 O ATOM 368 CB GLU A 26 -13.801 -9.489 -0.035 1.00 20.23 C ATOM 369 CG GLU A 26 -15.027 -8.595 -0.128 1.00 33.40 C ATOM 370 CD GLU A 26 -16.303 -9.306 0.306 1.00 71.12 C ATOM 371 OE1 GLU A 26 -16.409 -9.731 1.481 1.00 64.32 O ATOM 372 OE2 GLU A 26 -17.255 -9.417 -0.491 1.00 33.35 O ATOM 0 H GLU A 26 -13.553 -7.620 1.768 1.00 15.21 H new ATOM 0 HA GLU A 26 -11.733 -9.334 0.180 1.00 54.41 H new ATOM 0 HB2 GLU A 26 -13.662 -10.031 -0.970 1.00 20.23 H new ATOM 0 HB3 GLU A 26 -13.941 -10.235 0.748 1.00 20.23 H new ATOM 0 HG2 GLU A 26 -14.877 -7.713 0.494 1.00 33.40 H new ATOM 0 HG3 GLU A 26 -15.141 -8.246 -1.154 1.00 33.40 H new ATOM 377 N ILE A 27 -10.983 -7.268 -0.863 1.00 73.34 N ATOM 378 CA ILE A 27 -10.378 -6.447 -1.888 1.00 33.32 C ATOM 379 C ILE A 27 -10.694 -7.090 -3.249 1.00 45.04 C ATOM 380 O ILE A 27 -10.696 -8.316 -3.391 1.00 51.44 O ATOM 381 CB ILE A 27 -8.861 -6.280 -1.634 1.00 35.10 C ATOM 382 CG1 ILE A 27 -8.514 -5.700 -0.237 1.00 72.45 C ATOM 383 CG2 ILE A 27 -8.306 -5.319 -2.698 1.00 72.35 C ATOM 384 CD1 ILE A 27 -7.936 -6.700 0.770 1.00 73.31 C ATOM 0 H ILE A 27 -10.296 -7.656 -0.217 1.00 73.34 H new ATOM 0 HA ILE A 27 -10.788 -5.437 -1.874 1.00 33.32 H new ATOM 0 HB ILE A 27 -8.419 -7.275 -1.683 1.00 35.10 H new ATOM 0 HG12 ILE A 27 -7.798 -4.889 -0.368 1.00 72.45 H new ATOM 0 HG13 ILE A 27 -9.417 -5.263 0.190 1.00 72.45 H new ATOM 0 HG21 ILE A 27 -7.236 -5.183 -2.542 1.00 72.35 H new ATOM 0 HG22 ILE A 27 -8.478 -5.736 -3.690 1.00 72.35 H new ATOM 0 HG23 ILE A 27 -8.810 -4.356 -2.617 1.00 72.35 H new ATOM 0 HD11 ILE A 27 -7.730 -6.190 1.711 1.00 73.31 H new ATOM 0 HD12 ILE A 27 -8.655 -7.501 0.941 1.00 73.31 H new ATOM 0 HD13 ILE A 27 -7.011 -7.121 0.375 1.00 73.31 H new ATOM 395 N ALA A 28 -10.961 -6.249 -4.246 1.00 44.22 N ATOM 396 CA ALA A 28 -11.133 -6.593 -5.650 1.00 75.43 C ATOM 397 C ALA A 28 -9.895 -6.191 -6.450 1.00 0.35 C ATOM 398 O ALA A 28 -9.368 -6.949 -7.264 1.00 14.55 O ATOM 399 CB ALA A 28 -12.324 -5.812 -6.223 1.00 74.23 C ATOM 0 H ALA A 28 -11.069 -5.248 -4.082 1.00 44.22 H new ATOM 0 HA ALA A 28 -11.296 -7.668 -5.722 1.00 75.43 H new ATOM 0 HB1 ALA A 28 -12.455 -6.068 -7.274 1.00 74.23 H new ATOM 0 HB2 ALA A 28 -13.228 -6.070 -5.671 1.00 74.23 H new ATOM 0 HB3 ALA A 28 -12.136 -4.742 -6.131 1.00 74.23 H new ATOM 405 N THR A 29 -9.476 -4.938 -6.266 1.00 15.45 N ATOM 406 CA THR A 29 -8.402 -4.321 -7.014 1.00 23.10 C ATOM 407 C THR A 29 -7.478 -3.684 -5.985 1.00 53.04 C ATOM 408 O THR A 29 -7.785 -2.638 -5.406 1.00 75.42 O ATOM 409 CB THR A 29 -8.960 -3.364 -8.084 1.00 51.11 C ATOM 410 OG1 THR A 29 -9.973 -4.003 -8.841 1.00 5.25 O ATOM 411 CG2 THR A 29 -7.887 -2.891 -9.067 1.00 73.12 C ATOM 0 H THR A 29 -9.891 -4.316 -5.572 1.00 15.45 H new ATOM 0 HA THR A 29 -7.821 -5.037 -7.595 1.00 23.10 H new ATOM 0 HB THR A 29 -9.353 -2.504 -7.541 1.00 51.11 H new ATOM 0 HG1 THR A 29 -10.318 -3.382 -9.515 1.00 5.25 H new ATOM 0 HG21 THR A 29 -8.335 -2.219 -9.799 1.00 73.12 H new ATOM 0 HG22 THR A 29 -7.102 -2.364 -8.524 1.00 73.12 H new ATOM 0 HG23 THR A 29 -7.458 -3.752 -9.579 1.00 73.12 H new ATOM 419 N LEU A 30 -6.383 -4.386 -5.704 1.00 74.33 N ATOM 420 CA LEU A 30 -5.217 -3.909 -4.988 1.00 20.53 C ATOM 421 C LEU A 30 -4.211 -3.614 -6.093 1.00 43.43 C ATOM 422 O LEU A 30 -3.894 -4.501 -6.889 1.00 4.24 O ATOM 423 CB LEU A 30 -4.740 -5.025 -4.031 1.00 1.13 C ATOM 424 CG LEU A 30 -3.846 -4.634 -2.838 1.00 42.42 C ATOM 425 CD1 LEU A 30 -2.463 -4.139 -3.256 1.00 0.44 C ATOM 426 CD2 LEU A 30 -4.492 -3.606 -1.902 1.00 33.44 C ATOM 0 H LEU A 30 -6.287 -5.360 -5.990 1.00 74.33 H new ATOM 0 HA LEU A 30 -5.386 -3.027 -4.370 1.00 20.53 H new ATOM 0 HB2 LEU A 30 -5.625 -5.523 -3.634 1.00 1.13 H new ATOM 0 HB3 LEU A 30 -4.199 -5.762 -4.624 1.00 1.13 H new ATOM 0 HG LEU A 30 -3.725 -5.567 -2.288 1.00 42.42 H new ATOM 0 HD11 LEU A 30 -1.885 -3.881 -2.368 1.00 0.44 H new ATOM 0 HD12 LEU A 30 -1.947 -4.924 -3.809 1.00 0.44 H new ATOM 0 HD13 LEU A 30 -2.568 -3.258 -3.890 1.00 0.44 H new ATOM 0 HD21 LEU A 30 -3.808 -3.377 -1.085 1.00 33.44 H new ATOM 0 HD22 LEU A 30 -4.711 -2.695 -2.458 1.00 33.44 H new ATOM 0 HD23 LEU A 30 -5.417 -4.015 -1.496 1.00 33.44 H new ATOM 437 N TYR A 31 -3.781 -2.364 -6.250 1.00 24.13 N ATOM 438 CA TYR A 31 -2.674 -2.030 -7.141 1.00 44.11 C ATOM 439 C TYR A 31 -1.930 -0.846 -6.551 1.00 64.43 C ATOM 440 O TYR A 31 -2.234 -0.377 -5.450 1.00 1.20 O ATOM 441 CB TYR A 31 -3.157 -1.773 -8.580 1.00 52.34 C ATOM 442 CG TYR A 31 -3.556 -0.345 -8.914 1.00 22.50 C ATOM 443 CD1 TYR A 31 -4.452 0.358 -8.090 1.00 62.52 C ATOM 444 CD2 TYR A 31 -2.964 0.315 -10.006 1.00 42.12 C ATOM 445 CE1 TYR A 31 -4.844 1.667 -8.402 1.00 22.22 C ATOM 446 CE2 TYR A 31 -3.320 1.638 -10.313 1.00 63.45 C ATOM 447 CZ TYR A 31 -4.315 2.290 -9.554 1.00 53.52 C ATOM 448 OH TYR A 31 -4.750 3.517 -9.951 1.00 64.14 O ATOM 0 H TYR A 31 -4.186 -1.562 -5.768 1.00 24.13 H new ATOM 0 HA TYR A 31 -1.990 -2.875 -7.217 1.00 44.11 H new ATOM 0 HB2 TYR A 31 -2.365 -2.076 -9.265 1.00 52.34 H new ATOM 0 HB3 TYR A 31 -4.012 -2.421 -8.774 1.00 52.34 H new ATOM 0 HD1 TYR A 31 -4.844 -0.118 -7.203 1.00 62.52 H new ATOM 0 HD2 TYR A 31 -2.232 -0.199 -10.611 1.00 42.12 H new ATOM 0 HE1 TYR A 31 -5.543 2.193 -7.769 1.00 22.22 H new ATOM 0 HE2 TYR A 31 -2.834 2.155 -11.127 1.00 63.45 H new ATOM 0 HH TYR A 31 -5.234 3.946 -9.215 1.00 64.14 H new ATOM 457 N VAL A 32 -0.950 -0.357 -7.292 1.00 73.14 N ATOM 458 CA VAL A 32 -0.184 0.802 -6.915 1.00 13.15 C ATOM 459 C VAL A 32 -0.298 1.766 -8.074 1.00 15.11 C ATOM 460 O VAL A 32 -0.068 1.389 -9.224 1.00 74.14 O ATOM 461 CB VAL A 32 1.273 0.386 -6.656 1.00 35.11 C ATOM 462 CG1 VAL A 32 2.117 1.532 -6.128 1.00 31.42 C ATOM 463 CG2 VAL A 32 1.382 -0.831 -5.719 1.00 31.50 C ATOM 0 H VAL A 32 -0.666 -0.765 -8.183 1.00 73.14 H new ATOM 0 HA VAL A 32 -0.546 1.269 -5.999 1.00 13.15 H new ATOM 0 HB VAL A 32 1.669 0.096 -7.629 1.00 35.11 H new ATOM 0 HG11 VAL A 32 3.137 1.186 -5.962 1.00 31.42 H new ATOM 0 HG12 VAL A 32 2.123 2.344 -6.855 1.00 31.42 H new ATOM 0 HG13 VAL A 32 1.697 1.890 -5.188 1.00 31.42 H new ATOM 0 HG21 VAL A 32 2.432 -1.082 -5.570 1.00 31.50 H new ATOM 0 HG22 VAL A 32 0.926 -0.592 -4.758 1.00 31.50 H new ATOM 0 HG23 VAL A 32 0.865 -1.681 -6.165 1.00 31.50 H new ATOM 473 N GLN A 33 -0.628 3.020 -7.777 1.00 51.05 N ATOM 474 CA GLN A 33 -0.565 4.087 -8.760 1.00 24.22 C ATOM 475 C GLN A 33 0.724 4.904 -8.650 1.00 54.42 C ATOM 476 O GLN A 33 0.968 5.771 -9.491 1.00 63.33 O ATOM 477 CB GLN A 33 -1.870 4.892 -8.832 1.00 43.21 C ATOM 478 CG GLN A 33 -2.777 4.860 -7.616 1.00 41.43 C ATOM 479 CD GLN A 33 -4.078 5.642 -7.798 1.00 1.24 C ATOM 480 OE1 GLN A 33 -5.168 5.069 -7.810 1.00 43.53 O ATOM 481 NE2 GLN A 33 -3.975 6.944 -7.957 1.00 45.23 N ATOM 0 H GLN A 33 -0.944 3.319 -6.854 1.00 51.05 H new ATOM 0 HA GLN A 33 -0.493 3.632 -9.748 1.00 24.22 H new ATOM 0 HB2 GLN A 33 -1.614 5.932 -9.034 1.00 43.21 H new ATOM 0 HB3 GLN A 33 -2.441 4.532 -9.688 1.00 43.21 H new ATOM 0 HG2 GLN A 33 -3.017 3.823 -7.380 1.00 41.43 H new ATOM 0 HG3 GLN A 33 -2.237 5.265 -6.760 1.00 41.43 H new ATOM 0 HE21 GLN A 33 -3.057 7.389 -7.942 1.00 45.23 H new ATOM 0 HE22 GLN A 33 -4.813 7.509 -8.095 1.00 45.23 H new ATOM 488 N VAL A 34 1.571 4.593 -7.669 1.00 61.42 N ATOM 489 CA VAL A 34 2.701 5.422 -7.245 1.00 31.51 C ATOM 490 C VAL A 34 3.596 4.517 -6.393 1.00 62.34 C ATOM 491 O VAL A 34 3.212 4.138 -5.292 1.00 21.31 O ATOM 492 CB VAL A 34 2.239 6.687 -6.463 1.00 73.44 C ATOM 493 CG1 VAL A 34 2.075 7.928 -7.353 1.00 14.40 C ATOM 494 CG2 VAL A 34 0.906 6.521 -5.720 1.00 53.11 C ATOM 0 H VAL A 34 1.488 3.731 -7.130 1.00 61.42 H new ATOM 0 HA VAL A 34 3.244 5.809 -8.107 1.00 31.51 H new ATOM 0 HB VAL A 34 3.051 6.822 -5.748 1.00 73.44 H new ATOM 0 HG11 VAL A 34 1.751 8.772 -6.744 1.00 14.40 H new ATOM 0 HG12 VAL A 34 3.028 8.165 -7.825 1.00 14.40 H new ATOM 0 HG13 VAL A 34 1.329 7.728 -8.122 1.00 14.40 H new ATOM 0 HG21 VAL A 34 0.660 7.448 -5.203 1.00 53.11 H new ATOM 0 HG22 VAL A 34 0.118 6.284 -6.435 1.00 53.11 H new ATOM 0 HG23 VAL A 34 0.992 5.713 -4.994 1.00 53.11 H new ATOM 504 N TYR A 35 4.723 4.073 -6.955 1.00 64.12 N ATOM 505 CA TYR A 35 5.698 3.195 -6.311 1.00 52.03 C ATOM 506 C TYR A 35 6.976 3.995 -6.147 1.00 4.01 C ATOM 507 O TYR A 35 7.479 4.576 -7.116 1.00 75.34 O ATOM 508 CB TYR A 35 5.950 1.942 -7.174 1.00 54.22 C ATOM 509 CG TYR A 35 7.314 1.310 -6.933 1.00 63.21 C ATOM 510 CD1 TYR A 35 7.634 0.771 -5.674 1.00 32.12 C ATOM 511 CD2 TYR A 35 8.312 1.386 -7.924 1.00 45.01 C ATOM 512 CE1 TYR A 35 8.940 0.325 -5.402 1.00 40.31 C ATOM 513 CE2 TYR A 35 9.622 0.945 -7.660 1.00 54.33 C ATOM 514 CZ TYR A 35 9.940 0.403 -6.395 1.00 13.10 C ATOM 515 OH TYR A 35 11.209 -0.010 -6.123 1.00 3.20 O ATOM 0 H TYR A 35 4.990 4.326 -7.907 1.00 64.12 H new ATOM 0 HA TYR A 35 5.330 2.853 -5.344 1.00 52.03 H new ATOM 0 HB2 TYR A 35 5.174 1.205 -6.968 1.00 54.22 H new ATOM 0 HB3 TYR A 35 5.862 2.211 -8.227 1.00 54.22 H new ATOM 0 HD1 TYR A 35 6.872 0.699 -4.912 1.00 32.12 H new ATOM 0 HD2 TYR A 35 8.069 1.787 -8.897 1.00 45.01 H new ATOM 0 HE1 TYR A 35 9.179 -0.079 -4.429 1.00 40.31 H new ATOM 0 HE2 TYR A 35 10.383 1.021 -8.423 1.00 54.33 H new ATOM 0 HH TYR A 35 11.770 0.112 -6.917 1.00 3.20 H new ATOM 524 N GLU A 36 7.512 4.011 -4.930 1.00 60.51 N ATOM 525 CA GLU A 36 8.706 4.776 -4.624 1.00 23.54 C ATOM 526 C GLU A 36 9.951 3.948 -4.944 1.00 11.10 C ATOM 527 O GLU A 36 10.361 3.096 -4.172 1.00 22.44 O ATOM 528 CB GLU A 36 8.599 5.326 -3.185 1.00 63.32 C ATOM 529 CG GLU A 36 8.450 6.855 -3.182 1.00 71.22 C ATOM 530 CD GLU A 36 7.307 7.335 -4.080 1.00 43.04 C ATOM 531 OE1 GLU A 36 6.143 7.296 -3.641 1.00 33.15 O ATOM 532 OE2 GLU A 36 7.627 7.766 -5.219 1.00 31.41 O ATOM 0 H GLU A 36 7.130 3.496 -4.136 1.00 60.51 H new ATOM 0 HA GLU A 36 8.803 5.658 -5.257 1.00 23.54 H new ATOM 0 HB2 GLU A 36 7.743 4.874 -2.683 1.00 63.32 H new ATOM 0 HB3 GLU A 36 9.486 5.044 -2.618 1.00 63.32 H new ATOM 0 HG2 GLU A 36 8.275 7.198 -2.162 1.00 71.22 H new ATOM 0 HG3 GLU A 36 9.384 7.308 -3.515 1.00 71.22 H new ATOM 537 N SER A 37 10.567 4.210 -6.100 1.00 34.13 N ATOM 538 CA SER A 37 11.780 3.544 -6.578 1.00 64.23 C ATOM 539 C SER A 37 13.027 3.929 -5.759 1.00 25.45 C ATOM 540 O SER A 37 14.103 3.385 -6.013 1.00 72.52 O ATOM 541 CB SER A 37 11.890 3.821 -8.095 1.00 12.14 C ATOM 542 OG SER A 37 13.097 3.428 -8.727 1.00 0.43 O ATOM 0 H SER A 37 10.222 4.916 -6.751 1.00 34.13 H new ATOM 0 HA SER A 37 11.717 2.466 -6.428 1.00 64.23 H new ATOM 0 HB2 SER A 37 11.064 3.315 -8.594 1.00 12.14 H new ATOM 0 HB3 SER A 37 11.753 4.890 -8.257 1.00 12.14 H new ATOM 0 HG SER A 37 13.801 3.326 -8.053 1.00 0.43 H new ATOM 547 N SER A 38 12.917 4.838 -4.783 1.00 12.11 N ATOM 548 CA SER A 38 14.035 5.260 -3.937 1.00 72.14 C ATOM 549 C SER A 38 13.697 5.294 -2.437 1.00 55.24 C ATOM 550 O SER A 38 14.593 5.507 -1.616 1.00 33.40 O ATOM 551 CB SER A 38 14.520 6.642 -4.393 1.00 63.43 C ATOM 552 OG SER A 38 14.714 6.744 -5.794 1.00 43.42 O ATOM 0 H SER A 38 12.039 5.305 -4.558 1.00 12.11 H new ATOM 0 HA SER A 38 14.820 4.513 -4.055 1.00 72.14 H new ATOM 0 HB2 SER A 38 13.795 7.393 -4.080 1.00 63.43 H new ATOM 0 HB3 SER A 38 15.458 6.873 -3.887 1.00 63.43 H new ATOM 0 HG SER A 38 15.021 7.648 -6.017 1.00 43.42 H new ATOM 557 N LEU A 39 12.418 5.149 -2.069 1.00 0.05 N ATOM 558 CA LEU A 39 11.916 5.074 -0.703 1.00 64.51 C ATOM 559 C LEU A 39 11.172 3.743 -0.567 1.00 72.55 C ATOM 560 O LEU A 39 11.307 2.880 -1.428 1.00 33.21 O ATOM 561 CB LEU A 39 11.035 6.276 -0.320 1.00 31.55 C ATOM 562 CG LEU A 39 11.873 7.546 -0.174 1.00 25.41 C ATOM 563 CD1 LEU A 39 12.192 8.213 -1.505 1.00 33.21 C ATOM 564 CD2 LEU A 39 11.170 8.523 0.757 1.00 21.40 C ATOM 0 H LEU A 39 11.670 5.078 -2.758 1.00 0.05 H new ATOM 0 HA LEU A 39 12.750 5.117 -0.003 1.00 64.51 H new ATOM 0 HB2 LEU A 39 10.269 6.427 -1.081 1.00 31.55 H new ATOM 0 HB3 LEU A 39 10.517 6.068 0.616 1.00 31.55 H new ATOM 0 HG LEU A 39 12.830 7.248 0.254 1.00 25.41 H new ATOM 0 HD11 LEU A 39 12.789 9.108 -1.330 1.00 33.21 H new ATOM 0 HD12 LEU A 39 12.752 7.521 -2.134 1.00 33.21 H new ATOM 0 HD13 LEU A 39 11.264 8.488 -2.006 1.00 33.21 H new ATOM 0 HD21 LEU A 39 11.771 9.426 0.858 1.00 21.40 H new ATOM 0 HD22 LEU A 39 10.194 8.781 0.345 1.00 21.40 H new ATOM 0 HD23 LEU A 39 11.040 8.063 1.736 1.00 21.40 H new ATOM 575 N GLU A 40 10.353 3.557 0.463 1.00 71.25 N ATOM 576 CA GLU A 40 9.603 2.336 0.688 1.00 22.32 C ATOM 577 C GLU A 40 8.108 2.667 0.868 1.00 3.31 C ATOM 578 O GLU A 40 7.437 2.120 1.741 1.00 53.21 O ATOM 579 CB GLU A 40 10.224 1.554 1.862 1.00 0.43 C ATOM 580 CG GLU A 40 11.719 1.213 1.724 1.00 33.40 C ATOM 581 CD GLU A 40 12.588 2.079 2.646 1.00 42.22 C ATOM 582 OE1 GLU A 40 12.561 3.323 2.541 1.00 43.13 O ATOM 583 OE2 GLU A 40 13.277 1.504 3.526 1.00 20.32 O ATOM 0 H GLU A 40 10.192 4.268 1.177 1.00 71.25 H new ATOM 0 HA GLU A 40 9.663 1.678 -0.179 1.00 22.32 H new ATOM 0 HB2 GLU A 40 10.086 2.135 2.774 1.00 0.43 H new ATOM 0 HB3 GLU A 40 9.669 0.625 1.989 1.00 0.43 H new ATOM 0 HG2 GLU A 40 11.875 0.160 1.960 1.00 33.40 H new ATOM 0 HG3 GLU A 40 12.031 1.357 0.690 1.00 33.40 H new ATOM 588 N SER A 41 7.591 3.602 0.072 1.00 22.43 N ATOM 589 CA SER A 41 6.286 4.234 0.227 1.00 54.31 C ATOM 590 C SER A 41 5.293 3.599 -0.752 1.00 3.14 C ATOM 591 O SER A 41 5.691 3.182 -1.844 1.00 64.33 O ATOM 592 CB SER A 41 6.497 5.719 -0.063 1.00 51.43 C ATOM 593 OG SER A 41 6.814 6.413 1.127 1.00 60.31 O ATOM 0 H SER A 41 8.099 3.956 -0.739 1.00 22.43 H new ATOM 0 HA SER A 41 5.874 4.101 1.227 1.00 54.31 H new ATOM 0 HB2 SER A 41 7.300 5.844 -0.789 1.00 51.43 H new ATOM 0 HB3 SER A 41 5.596 6.141 -0.509 1.00 51.43 H new ATOM 0 HG SER A 41 6.948 7.363 0.926 1.00 60.31 H new ATOM 598 N LEU A 42 4.018 3.498 -0.352 1.00 3.10 N ATOM 599 CA LEU A 42 2.989 2.779 -1.099 1.00 40.03 C ATOM 600 C LEU A 42 1.664 3.526 -1.014 1.00 24.12 C ATOM 601 O LEU A 42 1.103 3.669 0.078 1.00 33.12 O ATOM 602 CB LEU A 42 2.846 1.348 -0.542 1.00 32.14 C ATOM 603 CG LEU A 42 2.076 0.355 -1.435 1.00 4.24 C ATOM 604 CD1 LEU A 42 0.558 0.577 -1.494 1.00 5.25 C ATOM 605 CD2 LEU A 42 2.647 0.309 -2.851 1.00 33.30 C ATOM 0 H LEU A 42 3.673 3.920 0.510 1.00 3.10 H new ATOM 0 HA LEU A 42 3.280 2.717 -2.147 1.00 40.03 H new ATOM 0 HB2 LEU A 42 3.843 0.947 -0.361 1.00 32.14 H new ATOM 0 HB3 LEU A 42 2.345 1.403 0.424 1.00 32.14 H new ATOM 0 HG LEU A 42 2.222 -0.608 -0.945 1.00 4.24 H new ATOM 0 HD11 LEU A 42 0.106 -0.170 -2.146 1.00 5.25 H new ATOM 0 HD12 LEU A 42 0.138 0.486 -0.492 1.00 5.25 H new ATOM 0 HD13 LEU A 42 0.351 1.573 -1.885 1.00 5.25 H new ATOM 0 HD21 LEU A 42 2.078 -0.402 -3.450 1.00 33.30 H new ATOM 0 HD22 LEU A 42 2.580 1.299 -3.302 1.00 33.30 H new ATOM 0 HD23 LEU A 42 3.691 -0.003 -2.812 1.00 33.30 H new ATOM 616 N VAL A 43 1.149 3.977 -2.159 1.00 20.10 N ATOM 617 CA VAL A 43 -0.159 4.618 -2.261 1.00 41.14 C ATOM 618 C VAL A 43 -0.901 4.090 -3.495 1.00 23.31 C ATOM 619 O VAL A 43 -0.318 3.554 -4.447 1.00 32.53 O ATOM 620 CB VAL A 43 0.033 6.156 -2.261 1.00 2.04 C ATOM 621 CG1 VAL A 43 -1.230 6.986 -2.549 1.00 63.14 C ATOM 622 CG2 VAL A 43 0.551 6.620 -0.898 1.00 21.10 C ATOM 0 H VAL A 43 1.637 3.905 -3.052 1.00 20.10 H new ATOM 0 HA VAL A 43 -0.785 4.374 -1.403 1.00 41.14 H new ATOM 0 HB VAL A 43 0.735 6.329 -3.076 1.00 2.04 H new ATOM 0 HG11 VAL A 43 -0.982 8.047 -2.525 1.00 63.14 H new ATOM 0 HG12 VAL A 43 -1.619 6.727 -3.534 1.00 63.14 H new ATOM 0 HG13 VAL A 43 -1.986 6.773 -1.793 1.00 63.14 H new ATOM 0 HG21 VAL A 43 0.683 7.702 -0.908 1.00 21.10 H new ATOM 0 HG22 VAL A 43 -0.167 6.349 -0.124 1.00 21.10 H new ATOM 0 HG23 VAL A 43 1.507 6.140 -0.690 1.00 21.10 H new ATOM 632 N GLY A 44 -2.216 4.284 -3.487 1.00 41.33 N ATOM 633 CA GLY A 44 -3.095 4.078 -4.616 1.00 11.32 C ATOM 634 C GLY A 44 -4.385 3.393 -4.217 1.00 35.14 C ATOM 635 O GLY A 44 -4.882 2.542 -4.965 1.00 4.04 O ATOM 0 H GLY A 44 -2.712 4.603 -2.655 1.00 41.33 H new ATOM 0 HA2 GLY A 44 -3.323 5.039 -5.077 1.00 11.32 H new ATOM 0 HA3 GLY A 44 -2.584 3.477 -5.368 1.00 11.32 H new ATOM 639 N GLY A 45 -4.917 3.744 -3.038 1.00 42.34 N ATOM 640 CA GLY A 45 -6.187 3.248 -2.578 1.00 4.21 C ATOM 641 C GLY A 45 -6.261 1.736 -2.505 1.00 61.25 C ATOM 642 O GLY A 45 -5.244 1.033 -2.476 1.00 5.23 O ATOM 0 H GLY A 45 -4.463 4.384 -2.386 1.00 42.34 H new ATOM 0 HA2 GLY A 45 -6.392 3.661 -1.590 1.00 4.21 H new ATOM 0 HA3 GLY A 45 -6.971 3.609 -3.244 1.00 4.21 H new ATOM 646 N VAL A 46 -7.484 1.237 -2.420 1.00 53.21 N ATOM 647 CA VAL A 46 -7.829 -0.171 -2.399 1.00 75.52 C ATOM 648 C VAL A 46 -9.335 -0.236 -2.636 1.00 43.22 C ATOM 649 O VAL A 46 -10.087 0.541 -2.044 1.00 61.53 O ATOM 650 CB VAL A 46 -7.361 -0.802 -1.068 1.00 0.22 C ATOM 651 CG1 VAL A 46 -7.862 -0.069 0.185 1.00 72.11 C ATOM 652 CG2 VAL A 46 -7.722 -2.283 -1.013 1.00 54.41 C ATOM 0 H VAL A 46 -8.306 1.839 -2.361 1.00 53.21 H new ATOM 0 HA VAL A 46 -7.329 -0.754 -3.173 1.00 75.52 H new ATOM 0 HB VAL A 46 -6.276 -0.695 -1.056 1.00 0.22 H new ATOM 0 HG11 VAL A 46 -7.490 -0.575 1.076 1.00 72.11 H new ATOM 0 HG12 VAL A 46 -7.501 0.959 0.174 1.00 72.11 H new ATOM 0 HG13 VAL A 46 -8.952 -0.070 0.196 1.00 72.11 H new ATOM 0 HG21 VAL A 46 -7.383 -2.705 -0.067 1.00 54.41 H new ATOM 0 HG22 VAL A 46 -8.803 -2.397 -1.094 1.00 54.41 H new ATOM 0 HG23 VAL A 46 -7.239 -2.806 -1.838 1.00 54.41 H new ATOM 662 N ILE A 47 -9.761 -1.093 -3.559 1.00 53.42 N ATOM 663 CA ILE A 47 -11.129 -1.157 -4.058 1.00 42.23 C ATOM 664 C ILE A 47 -11.643 -2.533 -3.678 1.00 43.04 C ATOM 665 O ILE A 47 -10.989 -3.516 -4.026 1.00 35.31 O ATOM 666 CB ILE A 47 -11.118 -0.960 -5.588 1.00 32.15 C ATOM 667 CG1 ILE A 47 -10.538 0.405 -6.011 1.00 34.25 C ATOM 668 CG2 ILE A 47 -12.523 -1.113 -6.181 1.00 41.53 C ATOM 669 CD1 ILE A 47 -9.930 0.382 -7.411 1.00 12.23 C ATOM 0 H ILE A 47 -9.146 -1.781 -3.992 1.00 53.42 H new ATOM 0 HA ILE A 47 -11.769 -0.382 -3.637 1.00 42.23 H new ATOM 0 HB ILE A 47 -10.467 -1.741 -5.981 1.00 32.15 H new ATOM 0 HG12 ILE A 47 -11.327 1.157 -5.975 1.00 34.25 H new ATOM 0 HG13 ILE A 47 -9.775 0.708 -5.294 1.00 34.25 H new ATOM 0 HG21 ILE A 47 -12.480 -0.968 -7.260 1.00 41.53 H new ATOM 0 HG22 ILE A 47 -12.903 -2.111 -5.964 1.00 41.53 H new ATOM 0 HG23 ILE A 47 -13.187 -0.368 -5.741 1.00 41.53 H new ATOM 0 HD11 ILE A 47 -9.538 1.370 -7.654 1.00 12.23 H new ATOM 0 HD12 ILE A 47 -9.121 -0.348 -7.444 1.00 12.23 H new ATOM 0 HD13 ILE A 47 -10.696 0.107 -8.136 1.00 12.23 H new ATOM 680 N PHE A 48 -12.756 -2.609 -2.956 1.00 31.44 N ATOM 681 CA PHE A 48 -13.406 -3.863 -2.571 1.00 33.30 C ATOM 682 C PHE A 48 -14.349 -4.342 -3.674 1.00 3.21 C ATOM 683 O PHE A 48 -14.777 -3.556 -4.527 1.00 42.41 O ATOM 684 CB PHE A 48 -14.208 -3.683 -1.271 1.00 2.11 C ATOM 685 CG PHE A 48 -13.433 -3.728 0.039 1.00 72.54 C ATOM 686 CD1 PHE A 48 -12.120 -3.223 0.151 1.00 41.05 C ATOM 687 CD2 PHE A 48 -14.056 -4.288 1.175 1.00 44.45 C ATOM 688 CE1 PHE A 48 -11.449 -3.271 1.383 1.00 41.41 C ATOM 689 CE2 PHE A 48 -13.382 -4.327 2.406 1.00 0.43 C ATOM 690 CZ PHE A 48 -12.078 -3.817 2.511 1.00 53.02 C ATOM 0 H PHE A 48 -13.245 -1.782 -2.613 1.00 31.44 H new ATOM 0 HA PHE A 48 -12.624 -4.606 -2.414 1.00 33.30 H new ATOM 0 HB2 PHE A 48 -14.726 -2.725 -1.324 1.00 2.11 H new ATOM 0 HB3 PHE A 48 -14.974 -4.458 -1.237 1.00 2.11 H new ATOM 0 HD1 PHE A 48 -11.630 -2.799 -0.713 1.00 41.05 H new ATOM 0 HD2 PHE A 48 -15.056 -4.688 1.097 1.00 44.45 H new ATOM 0 HE1 PHE A 48 -10.443 -2.885 1.462 1.00 41.41 H new ATOM 0 HE2 PHE A 48 -13.867 -4.750 3.273 1.00 0.43 H new ATOM 0 HZ PHE A 48 -11.561 -3.845 3.459 1.00 53.02 H new ATOM 699 N GLU A 49 -14.737 -5.617 -3.604 1.00 34.25 N ATOM 700 CA GLU A 49 -15.749 -6.202 -4.481 1.00 5.34 C ATOM 701 C GLU A 49 -17.121 -5.565 -4.216 1.00 3.34 C ATOM 702 O GLU A 49 -17.937 -5.434 -5.126 1.00 22.45 O ATOM 703 CB GLU A 49 -15.788 -7.712 -4.283 1.00 1.31 C ATOM 704 CG GLU A 49 -14.582 -8.424 -4.922 1.00 53.44 C ATOM 705 CD GLU A 49 -14.607 -9.953 -4.817 1.00 14.50 C ATOM 706 OE1 GLU A 49 -15.692 -10.566 -4.740 1.00 73.42 O ATOM 707 OE2 GLU A 49 -13.521 -10.577 -4.938 1.00 34.41 O ATOM 0 H GLU A 49 -14.352 -6.278 -2.929 1.00 34.25 H new ATOM 0 HA GLU A 49 -15.488 -5.999 -5.520 1.00 5.34 H new ATOM 0 HB2 GLU A 49 -15.813 -7.934 -3.216 1.00 1.31 H new ATOM 0 HB3 GLU A 49 -16.708 -8.107 -4.713 1.00 1.31 H new ATOM 0 HG2 GLU A 49 -14.531 -8.147 -5.975 1.00 53.44 H new ATOM 0 HG3 GLU A 49 -13.670 -8.057 -4.451 1.00 53.44 H new ATOM 712 N ASP A 50 -17.338 -5.103 -2.981 1.00 3.11 N ATOM 713 CA ASP A 50 -18.603 -4.627 -2.415 1.00 3.34 C ATOM 714 C ASP A 50 -18.852 -3.134 -2.693 1.00 34.20 C ATOM 715 O ASP A 50 -19.749 -2.518 -2.117 1.00 43.13 O ATOM 716 CB ASP A 50 -18.572 -4.920 -0.912 1.00 61.31 C ATOM 717 CG ASP A 50 -19.937 -4.773 -0.242 1.00 11.43 C ATOM 718 OD1 ASP A 50 -20.808 -5.636 -0.508 1.00 44.43 O ATOM 719 OD2 ASP A 50 -20.093 -3.884 0.634 1.00 21.42 O ATOM 0 H ASP A 50 -16.579 -5.048 -2.302 1.00 3.11 H new ATOM 0 HA ASP A 50 -19.433 -5.149 -2.891 1.00 3.34 H new ATOM 0 HB2 ASP A 50 -18.204 -5.934 -0.754 1.00 61.31 H new ATOM 0 HB3 ASP A 50 -17.864 -4.245 -0.431 1.00 61.31 H new ATOM 723 N GLY A 51 -18.021 -2.534 -3.548 1.00 15.21 N ATOM 724 CA GLY A 51 -18.114 -1.151 -3.997 1.00 3.21 C ATOM 725 C GLY A 51 -17.612 -0.161 -2.981 1.00 22.12 C ATOM 726 O GLY A 51 -18.284 0.838 -2.706 1.00 60.31 O ATOM 0 H GLY A 51 -17.230 -3.026 -3.963 1.00 15.21 H new ATOM 0 HA2 GLY A 51 -17.544 -1.036 -4.919 1.00 3.21 H new ATOM 0 HA3 GLY A 51 -19.153 -0.922 -4.235 1.00 3.21 H new ATOM 730 N ARG A 52 -16.445 -0.439 -2.413 1.00 25.43 N ATOM 731 CA ARG A 52 -15.910 0.325 -1.303 1.00 73.33 C ATOM 732 C ARG A 52 -14.499 0.703 -1.708 1.00 61.14 C ATOM 733 O ARG A 52 -13.611 -0.154 -1.687 1.00 42.25 O ATOM 734 CB ARG A 52 -15.997 -0.452 0.017 1.00 14.05 C ATOM 735 CG ARG A 52 -17.312 -1.221 0.182 1.00 23.44 C ATOM 736 CD ARG A 52 -17.318 -2.014 1.488 1.00 74.15 C ATOM 737 NE ARG A 52 -17.730 -1.157 2.603 1.00 33.30 N ATOM 738 CZ ARG A 52 -18.993 -0.929 2.972 1.00 23.10 C ATOM 739 NH1 ARG A 52 -20.012 -1.571 2.406 1.00 0.04 N ATOM 740 NH2 ARG A 52 -19.222 -0.006 3.891 1.00 12.15 N ATOM 0 H ARG A 52 -15.843 -1.206 -2.714 1.00 25.43 H new ATOM 0 HA ARG A 52 -16.490 1.226 -1.105 1.00 73.33 H new ATOM 0 HB2 ARG A 52 -15.164 -1.153 0.073 1.00 14.05 H new ATOM 0 HB3 ARG A 52 -15.884 0.244 0.848 1.00 14.05 H new ATOM 0 HG2 ARG A 52 -18.150 -0.524 0.171 1.00 23.44 H new ATOM 0 HG3 ARG A 52 -17.450 -1.899 -0.661 1.00 23.44 H new ATOM 0 HD2 ARG A 52 -17.997 -2.862 1.403 1.00 74.15 H new ATOM 0 HD3 ARG A 52 -16.324 -2.419 1.680 1.00 74.15 H new ATOM 0 HE ARG A 52 -16.994 -0.698 3.140 1.00 33.30 H new ATOM 0 HH11 ARG A 52 -19.838 -2.257 1.671 1.00 0.04 H new ATOM 0 HH12 ARG A 52 -20.967 -1.378 2.707 1.00 0.04 H new ATOM 0 HH21 ARG A 52 -18.444 0.511 4.299 1.00 12.15 H new ATOM 0 HH22 ARG A 52 -20.177 0.189 4.191 1.00 12.15 H new ATOM 751 N HIS A 53 -14.321 1.922 -2.202 1.00 11.35 N ATOM 752 CA HIS A 53 -12.994 2.466 -2.473 1.00 23.23 C ATOM 753 C HIS A 53 -12.525 3.191 -1.218 1.00 71.11 C ATOM 754 O HIS A 53 -13.299 3.892 -0.555 1.00 23.42 O ATOM 755 CB HIS A 53 -12.979 3.396 -3.698 1.00 2.20 C ATOM 756 CG HIS A 53 -11.608 3.850 -4.166 1.00 63.23 C ATOM 757 ND1 HIS A 53 -11.324 5.041 -4.793 1.00 23.25 N ATOM 758 CD2 HIS A 53 -10.441 3.133 -4.142 1.00 60.44 C ATOM 759 CE1 HIS A 53 -10.021 5.039 -5.121 1.00 35.10 C ATOM 760 NE2 HIS A 53 -9.434 3.887 -4.755 1.00 23.43 N ATOM 0 H HIS A 53 -15.086 2.559 -2.425 1.00 11.35 H new ATOM 0 HA HIS A 53 -12.313 1.651 -2.718 1.00 23.23 H new ATOM 0 HB2 HIS A 53 -13.473 2.885 -4.524 1.00 2.20 H new ATOM 0 HB3 HIS A 53 -13.574 4.279 -3.467 1.00 2.20 H new ATOM 0 HD1 HIS A 53 -11.987 5.794 -4.977 1.00 23.25 H new ATOM 0 HD2 HIS A 53 -10.318 2.147 -3.719 1.00 60.44 H new ATOM 0 HE1 HIS A 53 -9.513 5.855 -5.613 1.00 35.10 H new ATOM 767 N TYR A 54 -11.245 3.030 -0.915 1.00 21.54 N ATOM 768 CA TYR A 54 -10.546 3.625 0.204 1.00 65.12 C ATOM 769 C TYR A 54 -9.210 4.153 -0.314 1.00 21.31 C ATOM 770 O TYR A 54 -8.729 3.697 -1.349 1.00 3.53 O ATOM 771 CB TYR A 54 -10.326 2.549 1.273 1.00 24.11 C ATOM 772 CG TYR A 54 -11.571 1.831 1.751 1.00 34.31 C ATOM 773 CD1 TYR A 54 -12.296 2.307 2.860 1.00 62.14 C ATOM 774 CD2 TYR A 54 -11.974 0.645 1.111 1.00 53.25 C ATOM 775 CE1 TYR A 54 -13.395 1.582 3.352 1.00 12.35 C ATOM 776 CE2 TYR A 54 -13.063 -0.086 1.603 1.00 31.45 C ATOM 777 CZ TYR A 54 -13.775 0.370 2.730 1.00 0.54 C ATOM 778 OH TYR A 54 -14.791 -0.382 3.226 1.00 61.12 O ATOM 0 H TYR A 54 -10.633 2.443 -1.482 1.00 21.54 H new ATOM 0 HA TYR A 54 -11.116 4.442 0.646 1.00 65.12 H new ATOM 0 HB2 TYR A 54 -9.631 1.808 0.878 1.00 24.11 H new ATOM 0 HB3 TYR A 54 -9.843 3.012 2.134 1.00 24.11 H new ATOM 0 HD1 TYR A 54 -12.007 3.233 3.335 1.00 62.14 H new ATOM 0 HD2 TYR A 54 -11.442 0.297 0.238 1.00 53.25 H new ATOM 0 HE1 TYR A 54 -13.948 1.950 4.203 1.00 12.35 H new ATOM 0 HE2 TYR A 54 -13.358 -1.004 1.116 1.00 31.45 H new ATOM 0 HH TYR A 54 -15.312 0.151 3.863 1.00 61.12 H new ATOM 787 N THR A 55 -8.570 5.062 0.410 1.00 35.40 N ATOM 788 CA THR A 55 -7.369 5.788 0.030 1.00 43.42 C ATOM 789 C THR A 55 -6.315 5.488 1.096 1.00 14.02 C ATOM 790 O THR A 55 -6.344 6.073 2.183 1.00 71.22 O ATOM 791 CB THR A 55 -7.719 7.282 -0.118 1.00 64.21 C ATOM 792 OG1 THR A 55 -8.322 7.785 1.059 1.00 25.31 O ATOM 793 CG2 THR A 55 -8.719 7.516 -1.258 1.00 34.55 C ATOM 0 H THR A 55 -8.899 5.328 1.338 1.00 35.40 H new ATOM 0 HA THR A 55 -6.963 5.482 -0.934 1.00 43.42 H new ATOM 0 HB THR A 55 -6.778 7.792 -0.323 1.00 64.21 H new ATOM 0 HG1 THR A 55 -7.813 7.485 1.841 1.00 25.31 H new ATOM 0 HG21 THR A 55 -8.943 8.580 -1.333 1.00 34.55 H new ATOM 0 HG22 THR A 55 -8.288 7.169 -2.197 1.00 34.55 H new ATOM 0 HG23 THR A 55 -9.638 6.966 -1.055 1.00 34.55 H new ATOM 801 N PHE A 56 -5.461 4.497 0.826 1.00 40.23 N ATOM 802 CA PHE A 56 -4.354 4.144 1.703 1.00 51.51 C ATOM 803 C PHE A 56 -3.246 5.180 1.620 1.00 52.11 C ATOM 804 O PHE A 56 -2.974 5.707 0.537 1.00 21.12 O ATOM 805 CB PHE A 56 -3.744 2.798 1.278 1.00 53.25 C ATOM 806 CG PHE A 56 -4.288 1.564 1.959 1.00 14.23 C ATOM 807 CD1 PHE A 56 -4.409 1.522 3.363 1.00 34.15 C ATOM 808 CD2 PHE A 56 -4.525 0.406 1.198 1.00 22.21 C ATOM 809 CE1 PHE A 56 -4.739 0.319 4.006 1.00 72.33 C ATOM 810 CE2 PHE A 56 -4.845 -0.799 1.843 1.00 63.33 C ATOM 811 CZ PHE A 56 -4.923 -0.845 3.244 1.00 1.43 C ATOM 0 H PHE A 56 -5.523 3.918 -0.011 1.00 40.23 H new ATOM 0 HA PHE A 56 -4.751 4.091 2.717 1.00 51.51 H new ATOM 0 HB2 PHE A 56 -3.885 2.684 0.203 1.00 53.25 H new ATOM 0 HB3 PHE A 56 -2.669 2.840 1.456 1.00 53.25 H new ATOM 0 HD1 PHE A 56 -4.247 2.417 3.945 1.00 34.15 H new ATOM 0 HD2 PHE A 56 -4.461 0.443 0.121 1.00 22.21 H new ATOM 0 HE1 PHE A 56 -4.851 0.289 5.080 1.00 72.33 H new ATOM 0 HE2 PHE A 56 -5.031 -1.690 1.262 1.00 63.33 H new ATOM 0 HZ PHE A 56 -5.126 -1.783 3.739 1.00 1.43 H new ATOM 820 N VAL A 57 -2.511 5.324 2.720 1.00 23.43 N ATOM 821 CA VAL A 57 -1.169 5.868 2.720 1.00 4.34 C ATOM 822 C VAL A 57 -0.307 5.015 3.653 1.00 14.45 C ATOM 823 O VAL A 57 -0.569 4.944 4.852 1.00 20.23 O ATOM 824 CB VAL A 57 -1.213 7.383 3.019 1.00 63.15 C ATOM 825 CG1 VAL A 57 -1.789 7.746 4.395 1.00 43.35 C ATOM 826 CG2 VAL A 57 0.177 8.007 2.867 1.00 1.31 C ATOM 0 H VAL A 57 -2.843 5.060 3.648 1.00 23.43 H new ATOM 0 HA VAL A 57 -0.692 5.810 1.742 1.00 4.34 H new ATOM 0 HB VAL A 57 -1.900 7.795 2.280 1.00 63.15 H new ATOM 0 HG11 VAL A 57 -1.781 8.829 4.518 1.00 43.35 H new ATOM 0 HG12 VAL A 57 -2.813 7.380 4.469 1.00 43.35 H new ATOM 0 HG13 VAL A 57 -1.182 7.287 5.176 1.00 43.35 H new ATOM 0 HG21 VAL A 57 0.122 9.074 3.082 1.00 1.31 H new ATOM 0 HG22 VAL A 57 0.868 7.531 3.563 1.00 1.31 H new ATOM 0 HG23 VAL A 57 0.532 7.860 1.847 1.00 1.31 H new ATOM 836 N TYR A 58 0.679 4.310 3.098 1.00 64.24 N ATOM 837 CA TYR A 58 1.816 3.804 3.860 1.00 42.11 C ATOM 838 C TYR A 58 2.902 4.881 3.803 1.00 14.01 C ATOM 839 O TYR A 58 3.329 5.263 2.707 1.00 20.10 O ATOM 840 CB TYR A 58 2.300 2.463 3.283 1.00 11.35 C ATOM 841 CG TYR A 58 3.434 1.799 4.053 1.00 51.01 C ATOM 842 CD1 TYR A 58 3.333 1.609 5.444 1.00 34.44 C ATOM 843 CD2 TYR A 58 4.593 1.359 3.382 1.00 0.20 C ATOM 844 CE1 TYR A 58 4.392 1.040 6.171 1.00 40.24 C ATOM 845 CE2 TYR A 58 5.647 0.758 4.097 1.00 72.32 C ATOM 846 CZ TYR A 58 5.559 0.617 5.501 1.00 53.23 C ATOM 847 OH TYR A 58 6.619 0.148 6.215 1.00 43.33 O ATOM 0 H TYR A 58 0.710 4.074 2.106 1.00 64.24 H new ATOM 0 HA TYR A 58 1.544 3.606 4.897 1.00 42.11 H new ATOM 0 HB2 TYR A 58 1.455 1.775 3.246 1.00 11.35 H new ATOM 0 HB3 TYR A 58 2.625 2.624 2.255 1.00 11.35 H new ATOM 0 HD1 TYR A 58 2.431 1.904 5.959 1.00 34.44 H new ATOM 0 HD2 TYR A 58 4.673 1.484 2.312 1.00 0.20 H new ATOM 0 HE1 TYR A 58 4.313 0.927 7.242 1.00 40.24 H new ATOM 0 HE2 TYR A 58 6.523 0.405 3.573 1.00 72.32 H new ATOM 0 HH TYR A 58 7.120 0.902 6.591 1.00 43.33 H new ATOM 856 N GLU A 59 3.314 5.405 4.958 1.00 60.12 N ATOM 857 CA GLU A 59 4.226 6.540 5.079 1.00 33.13 C ATOM 858 C GLU A 59 5.353 6.166 6.042 1.00 40.41 C ATOM 859 O GLU A 59 5.322 6.449 7.239 1.00 71.42 O ATOM 860 CB GLU A 59 3.454 7.818 5.469 1.00 4.20 C ATOM 861 CG GLU A 59 2.886 7.840 6.901 1.00 52.01 C ATOM 862 CD GLU A 59 1.703 8.790 7.111 1.00 60.25 C ATOM 863 OE1 GLU A 59 1.506 9.735 6.308 1.00 32.10 O ATOM 864 OE2 GLU A 59 1.076 8.721 8.193 1.00 11.31 O ATOM 0 H GLU A 59 3.013 5.040 5.861 1.00 60.12 H new ATOM 0 HA GLU A 59 4.690 6.772 4.120 1.00 33.13 H new ATOM 0 HB2 GLU A 59 4.118 8.674 5.347 1.00 4.20 H new ATOM 0 HB3 GLU A 59 2.630 7.952 4.768 1.00 4.20 H new ATOM 0 HG2 GLU A 59 2.574 6.830 7.168 1.00 52.01 H new ATOM 0 HG3 GLU A 59 3.684 8.120 7.589 1.00 52.01 H new ATOM 869 N ASN A 60 6.375 5.495 5.522 1.00 40.24 N ATOM 870 CA ASN A 60 7.509 4.986 6.284 1.00 22.54 C ATOM 871 C ASN A 60 7.117 3.827 7.197 1.00 21.43 C ATOM 872 O ASN A 60 7.483 2.686 6.915 1.00 24.22 O ATOM 873 CB ASN A 60 8.284 6.093 7.020 1.00 5.52 C ATOM 874 CG ASN A 60 9.785 5.855 6.997 1.00 44.11 C ATOM 875 OD1 ASN A 60 10.552 6.773 6.742 1.00 4.21 O ATOM 876 ND2 ASN A 60 10.279 4.667 7.296 1.00 2.24 N ATOM 0 H ASN A 60 6.439 5.284 4.526 1.00 40.24 H new ATOM 0 HA ASN A 60 8.209 4.578 5.554 1.00 22.54 H new ATOM 0 HB2 ASN A 60 8.063 7.056 6.560 1.00 5.52 H new ATOM 0 HB3 ASN A 60 7.942 6.148 8.054 1.00 5.52 H new ATOM 0 HD21 ASN A 60 11.289 4.524 7.312 1.00 2.24 H new ATOM 0 HD22 ASN A 60 9.651 3.893 7.511 1.00 2.24 H new ATOM 882 N GLU A 61 6.413 4.102 8.292 1.00 73.43 N ATOM 883 CA GLU A 61 6.162 3.141 9.375 1.00 23.34 C ATOM 884 C GLU A 61 4.731 3.223 9.905 1.00 44.03 C ATOM 885 O GLU A 61 4.364 2.421 10.769 1.00 4.44 O ATOM 886 CB GLU A 61 7.209 3.247 10.508 1.00 1.22 C ATOM 887 CG GLU A 61 8.621 3.045 9.946 1.00 14.01 C ATOM 888 CD GLU A 61 9.748 2.753 10.935 1.00 4.53 C ATOM 889 OE1 GLU A 61 9.631 2.917 12.174 1.00 51.45 O ATOM 890 OE2 GLU A 61 10.853 2.435 10.434 1.00 15.44 O ATOM 0 H GLU A 61 5.991 5.015 8.459 1.00 73.43 H new ATOM 0 HA GLU A 61 6.275 2.149 8.937 1.00 23.34 H new ATOM 0 HB2 GLU A 61 7.137 4.223 10.989 1.00 1.22 H new ATOM 0 HB3 GLU A 61 7.004 2.499 11.273 1.00 1.22 H new ATOM 0 HG2 GLU A 61 8.582 2.223 9.231 1.00 14.01 H new ATOM 0 HG3 GLU A 61 8.890 3.941 9.387 1.00 14.01 H new ATOM 895 N ASP A 62 3.911 4.109 9.341 1.00 72.54 N ATOM 896 CA ASP A 62 2.486 4.243 9.613 1.00 13.01 C ATOM 897 C ASP A 62 1.731 3.778 8.363 1.00 44.01 C ATOM 898 O ASP A 62 2.162 4.057 7.240 1.00 61.11 O ATOM 899 CB ASP A 62 2.165 5.711 9.939 1.00 54.03 C ATOM 900 CG ASP A 62 2.208 6.012 11.433 1.00 20.32 C ATOM 901 OD1 ASP A 62 3.296 6.373 11.942 1.00 4.42 O ATOM 902 OD2 ASP A 62 1.143 5.928 12.083 1.00 73.54 O ATOM 0 H ASP A 62 4.241 4.783 8.650 1.00 72.54 H new ATOM 0 HA ASP A 62 2.186 3.638 10.468 1.00 13.01 H new ATOM 0 HB2 ASP A 62 2.876 6.356 9.423 1.00 54.03 H new ATOM 0 HB3 ASP A 62 1.175 5.955 9.553 1.00 54.03 H new ATOM 906 N LEU A 63 0.617 3.062 8.539 1.00 43.42 N ATOM 907 CA LEU A 63 -0.338 2.682 7.501 1.00 61.44 C ATOM 908 C LEU A 63 -1.662 3.311 7.905 1.00 25.10 C ATOM 909 O LEU A 63 -2.339 2.804 8.801 1.00 54.01 O ATOM 910 CB LEU A 63 -0.470 1.149 7.376 1.00 43.32 C ATOM 911 CG LEU A 63 -1.600 0.693 6.417 1.00 20.10 C ATOM 912 CD1 LEU A 63 -1.267 0.952 4.946 1.00 75.44 C ATOM 913 CD2 LEU A 63 -1.901 -0.799 6.595 1.00 22.24 C ATOM 0 H LEU A 63 0.345 2.715 9.459 1.00 43.42 H new ATOM 0 HA LEU A 63 -0.007 3.031 6.523 1.00 61.44 H new ATOM 0 HB2 LEU A 63 0.478 0.740 7.026 1.00 43.32 H new ATOM 0 HB3 LEU A 63 -0.653 0.728 8.364 1.00 43.32 H new ATOM 0 HG LEU A 63 -2.474 1.288 6.681 1.00 20.10 H new ATOM 0 HD11 LEU A 63 -2.093 0.613 4.321 1.00 75.44 H new ATOM 0 HD12 LEU A 63 -1.109 2.019 4.791 1.00 75.44 H new ATOM 0 HD13 LEU A 63 -0.362 0.408 4.677 1.00 75.44 H new ATOM 0 HD21 LEU A 63 -2.697 -1.094 5.911 1.00 22.24 H new ATOM 0 HD22 LEU A 63 -1.004 -1.379 6.379 1.00 22.24 H new ATOM 0 HD23 LEU A 63 -2.217 -0.987 7.621 1.00 22.24 H new ATOM 924 N VAL A 64 -2.041 4.408 7.261 1.00 23.30 N ATOM 925 CA VAL A 64 -3.281 5.106 7.560 1.00 13.53 C ATOM 926 C VAL A 64 -4.253 4.875 6.398 1.00 0.02 C ATOM 927 O VAL A 64 -3.842 4.644 5.253 1.00 32.30 O ATOM 928 CB VAL A 64 -3.003 6.588 7.901 1.00 44.31 C ATOM 929 CG1 VAL A 64 -4.218 7.193 8.612 1.00 63.12 C ATOM 930 CG2 VAL A 64 -1.790 6.769 8.835 1.00 60.31 C ATOM 0 H VAL A 64 -1.494 4.838 6.515 1.00 23.30 H new ATOM 0 HA VAL A 64 -3.761 4.711 8.455 1.00 13.53 H new ATOM 0 HB VAL A 64 -2.796 7.086 6.954 1.00 44.31 H new ATOM 0 HG11 VAL A 64 -4.017 8.238 8.850 1.00 63.12 H new ATOM 0 HG12 VAL A 64 -5.089 7.130 7.960 1.00 63.12 H new ATOM 0 HG13 VAL A 64 -4.413 6.642 9.532 1.00 63.12 H new ATOM 0 HG21 VAL A 64 -1.643 7.830 9.039 1.00 60.31 H new ATOM 0 HG22 VAL A 64 -1.970 6.240 9.771 1.00 60.31 H new ATOM 0 HG23 VAL A 64 -0.898 6.365 8.356 1.00 60.31 H new ATOM 940 N TYR A 65 -5.551 4.885 6.699 1.00 55.41 N ATOM 941 CA TYR A 65 -6.613 4.551 5.767 1.00 41.32 C ATOM 942 C TYR A 65 -7.816 5.453 5.957 1.00 11.21 C ATOM 943 O TYR A 65 -8.044 5.990 7.042 1.00 52.52 O ATOM 944 CB TYR A 65 -6.989 3.080 5.969 1.00 35.21 C ATOM 945 CG TYR A 65 -7.455 2.710 7.375 1.00 44.42 C ATOM 946 CD1 TYR A 65 -8.768 3.004 7.787 1.00 23.20 C ATOM 947 CD2 TYR A 65 -6.586 2.047 8.262 1.00 73.51 C ATOM 948 CE1 TYR A 65 -9.244 2.544 9.029 1.00 52.11 C ATOM 949 CE2 TYR A 65 -7.046 1.607 9.519 1.00 62.13 C ATOM 950 CZ TYR A 65 -8.391 1.825 9.897 1.00 34.14 C ATOM 951 OH TYR A 65 -8.886 1.316 11.062 1.00 40.05 O ATOM 0 H TYR A 65 -5.896 5.134 7.626 1.00 55.41 H new ATOM 0 HA TYR A 65 -6.264 4.704 4.746 1.00 41.32 H new ATOM 0 HB2 TYR A 65 -7.780 2.825 5.264 1.00 35.21 H new ATOM 0 HB3 TYR A 65 -6.126 2.464 5.717 1.00 35.21 H new ATOM 0 HD1 TYR A 65 -9.414 3.586 7.146 1.00 23.20 H new ATOM 0 HD2 TYR A 65 -5.559 1.874 7.977 1.00 73.51 H new ATOM 0 HE1 TYR A 65 -10.265 2.741 9.320 1.00 52.11 H new ATOM 0 HE2 TYR A 65 -6.371 1.103 10.194 1.00 62.13 H new ATOM 0 HH TYR A 65 -8.172 0.849 11.544 1.00 40.05 H new ATOM 960 N GLU A 66 -8.602 5.590 4.895 1.00 71.52 N ATOM 961 CA GLU A 66 -9.749 6.469 4.792 1.00 5.30 C ATOM 962 C GLU A 66 -10.580 5.993 3.612 1.00 64.21 C ATOM 963 O GLU A 66 -10.086 5.335 2.699 1.00 55.22 O ATOM 964 CB GLU A 66 -9.208 7.895 4.597 1.00 14.14 C ATOM 965 CG GLU A 66 -10.296 8.972 4.670 1.00 45.03 C ATOM 966 CD GLU A 66 -9.898 10.354 4.125 1.00 63.54 C ATOM 967 OE1 GLU A 66 -8.728 10.595 3.730 1.00 42.51 O ATOM 968 OE2 GLU A 66 -10.784 11.234 4.081 1.00 51.43 O ATOM 0 H GLU A 66 -8.443 5.059 4.039 1.00 71.52 H new ATOM 0 HA GLU A 66 -10.384 6.461 5.678 1.00 5.30 H new ATOM 0 HB2 GLU A 66 -8.455 8.097 5.358 1.00 14.14 H new ATOM 0 HB3 GLU A 66 -8.709 7.958 3.630 1.00 14.14 H new ATOM 0 HG2 GLU A 66 -11.168 8.621 4.118 1.00 45.03 H new ATOM 0 HG3 GLU A 66 -10.601 9.085 5.710 1.00 45.03 H new ATOM 973 N GLU A 67 -11.868 6.270 3.678 1.00 13.12 N ATOM 974 CA GLU A 67 -12.870 5.887 2.710 1.00 31.41 C ATOM 975 C GLU A 67 -12.994 7.038 1.712 1.00 60.13 C ATOM 976 O GLU A 67 -12.927 8.213 2.085 1.00 11.01 O ATOM 977 CB GLU A 67 -14.133 5.556 3.520 1.00 11.51 C ATOM 978 CG GLU A 67 -15.163 6.692 3.660 1.00 41.02 C ATOM 979 CD GLU A 67 -16.192 6.466 4.782 1.00 24.21 C ATOM 980 OE1 GLU A 67 -15.867 5.858 5.831 1.00 32.42 O ATOM 981 OE2 GLU A 67 -17.333 6.968 4.686 1.00 42.22 O ATOM 0 H GLU A 67 -12.263 6.799 4.455 1.00 13.12 H new ATOM 0 HA GLU A 67 -12.640 5.005 2.112 1.00 31.41 H new ATOM 0 HB2 GLU A 67 -14.625 4.702 3.055 1.00 11.51 H new ATOM 0 HB3 GLU A 67 -13.828 5.244 4.519 1.00 11.51 H new ATOM 0 HG2 GLU A 67 -14.635 7.627 3.848 1.00 41.02 H new ATOM 0 HG3 GLU A 67 -15.691 6.809 2.714 1.00 41.02 H new ATOM 986 N GLU A 68 -13.155 6.709 0.434 1.00 31.23 N ATOM 987 CA GLU A 68 -13.310 7.713 -0.597 1.00 44.52 C ATOM 988 C GLU A 68 -14.700 8.316 -0.426 1.00 13.20 C ATOM 989 O GLU A 68 -15.700 7.589 -0.478 1.00 11.42 O ATOM 990 CB GLU A 68 -13.108 7.133 -2.008 1.00 64.33 C ATOM 991 CG GLU A 68 -13.140 8.306 -3.001 1.00 33.34 C ATOM 992 CD GLU A 68 -12.472 7.991 -4.333 1.00 31.52 C ATOM 993 OE1 GLU A 68 -13.032 7.224 -5.149 1.00 3.52 O ATOM 994 OE2 GLU A 68 -11.370 8.537 -4.577 1.00 35.43 O ATOM 0 H GLU A 68 -13.181 5.748 0.093 1.00 31.23 H new ATOM 0 HA GLU A 68 -12.544 8.481 -0.492 1.00 44.52 H new ATOM 0 HB2 GLU A 68 -12.158 6.603 -2.072 1.00 64.33 H new ATOM 0 HB3 GLU A 68 -13.891 6.412 -2.242 1.00 64.33 H new ATOM 0 HG2 GLU A 68 -14.176 8.591 -3.182 1.00 33.34 H new ATOM 0 HG3 GLU A 68 -12.646 9.167 -2.550 1.00 33.34 H new