USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 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 31 TYR OH : rot 180:sc= 0.518 USER MOD Set 1.2: A 33 GLN : amide:sc= 0.574 X(o=1.1,f=0.73) USER MOD Set 2.1: A 24 MET CE :methyl 168:sc= 0 (180deg=-0.0055) USER MOD Set 2.2: A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl -169:sc= -0.625 (180deg=-0.907) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.0312 K(o=-0.031,f=-1.5) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0191 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 :FLIP no HD1:sc= -1.05 F(o=-1.6,f=-1.1) USER MOD Single : A 54 TYR OH : rot 34:sc= 1.22 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00686 USER MOD Single : A 58 TYR OH : rot 180:sc= -0.0664 USER MOD Single : A 60 ASN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.890 -0.227 -1.488 1.00 40.22 N ATOM 88 CA MET A 7 16.557 0.303 -1.285 1.00 4.42 C ATOM 89 C MET A 7 15.544 -0.836 -1.242 1.00 2.13 C ATOM 90 O MET A 7 15.904 -1.983 -1.513 1.00 20.55 O ATOM 91 CB MET A 7 16.281 1.268 -2.446 1.00 52.34 C ATOM 92 CG MET A 7 17.276 2.441 -2.450 1.00 0.41 C ATOM 93 SD MET A 7 17.470 3.325 -0.874 1.00 33.22 S ATOM 94 CE MET A 7 15.737 3.743 -0.586 1.00 52.25 C ATOM 0 HA MET A 7 16.474 0.832 -0.336 1.00 4.42 H new ATOM 0 HB2 MET A 7 16.347 0.730 -3.392 1.00 52.34 H new ATOM 0 HB3 MET A 7 15.264 1.652 -2.368 1.00 52.34 H new ATOM 0 HG2 MET A 7 18.252 2.063 -2.754 1.00 0.41 H new ATOM 0 HG3 MET A 7 16.961 3.157 -3.209 1.00 0.41 H new ATOM 0 HE1 MET A 7 15.666 4.457 0.235 1.00 52.25 H new ATOM 0 HE2 MET A 7 15.314 4.185 -1.488 1.00 52.25 H new ATOM 0 HE3 MET A 7 15.183 2.840 -0.330 1.00 52.25 H new ATOM 102 N LYS A 8 14.287 -0.520 -0.907 1.00 74.24 N ATOM 103 CA LYS A 8 13.191 -1.457 -1.141 1.00 62.50 C ATOM 104 C LYS A 8 12.849 -1.489 -2.641 1.00 71.24 C ATOM 105 O LYS A 8 13.507 -0.831 -3.451 1.00 71.20 O ATOM 106 CB LYS A 8 11.952 -1.164 -0.273 1.00 11.21 C ATOM 107 CG LYS A 8 12.196 -1.233 1.243 1.00 43.20 C ATOM 108 CD LYS A 8 10.848 -1.160 1.981 1.00 61.41 C ATOM 109 CE LYS A 8 10.991 -0.808 3.465 1.00 64.51 C ATOM 110 NZ LYS A 8 11.324 -1.968 4.321 1.00 11.25 N ATOM 0 H LYS A 8 14.010 0.364 -0.480 1.00 74.24 H new ATOM 0 HA LYS A 8 13.528 -2.447 -0.834 1.00 62.50 H new ATOM 0 HB2 LYS A 8 11.578 -0.171 -0.522 1.00 11.21 H new ATOM 0 HB3 LYS A 8 11.167 -1.874 -0.533 1.00 11.21 H new ATOM 0 HG2 LYS A 8 12.713 -2.158 1.498 1.00 43.20 H new ATOM 0 HG3 LYS A 8 12.840 -0.411 1.557 1.00 43.20 H new ATOM 0 HD2 LYS A 8 10.216 -0.416 1.497 1.00 61.41 H new ATOM 0 HD3 LYS A 8 10.338 -2.119 1.889 1.00 61.41 H new ATOM 0 HE2 LYS A 8 11.767 -0.050 3.577 1.00 64.51 H new ATOM 0 HE3 LYS A 8 10.059 -0.364 3.816 1.00 64.51 H new ATOM 0 HZ1 LYS A 8 11.405 -1.657 5.310 1.00 11.25 H new ATOM 0 HZ2 LYS A 8 10.573 -2.684 4.243 1.00 11.25 H new ATOM 0 HZ3 LYS A 8 12.228 -2.379 4.012 1.00 11.25 H new ATOM 120 N THR A 9 11.828 -2.259 -3.008 1.00 61.40 N ATOM 121 CA THR A 9 11.328 -2.466 -4.362 1.00 21.41 C ATOM 122 C THR A 9 9.799 -2.338 -4.364 1.00 63.24 C ATOM 123 O THR A 9 9.179 -2.342 -3.293 1.00 1.22 O ATOM 124 CB THR A 9 11.789 -3.855 -4.840 1.00 12.31 C ATOM 125 OG1 THR A 9 11.624 -4.806 -3.795 1.00 13.42 O ATOM 126 CG2 THR A 9 13.261 -3.792 -5.241 1.00 20.24 C ATOM 0 H THR A 9 11.293 -2.790 -2.321 1.00 61.40 H new ATOM 0 HA THR A 9 11.721 -1.715 -5.047 1.00 21.41 H new ATOM 0 HB THR A 9 11.188 -4.156 -5.698 1.00 12.31 H new ATOM 0 HG1 THR A 9 11.917 -5.688 -4.106 1.00 13.42 H new ATOM 0 HG21 THR A 9 13.588 -4.775 -5.580 1.00 20.24 H new ATOM 0 HG22 THR A 9 13.388 -3.070 -6.047 1.00 20.24 H new ATOM 0 HG23 THR A 9 13.859 -3.486 -4.383 1.00 20.24 H new ATOM 134 N GLN A 10 9.173 -2.281 -5.553 1.00 35.12 N ATOM 135 CA GLN A 10 7.713 -2.271 -5.641 1.00 53.04 C ATOM 136 C GLN A 10 7.123 -3.514 -4.981 1.00 41.24 C ATOM 137 O GLN A 10 6.098 -3.390 -4.316 1.00 24.31 O ATOM 138 CB GLN A 10 7.191 -2.150 -7.090 1.00 4.02 C ATOM 139 CG GLN A 10 5.661 -1.962 -7.052 1.00 31.43 C ATOM 140 CD GLN A 10 5.021 -1.448 -8.337 1.00 60.43 C ATOM 141 OE1 GLN A 10 5.475 -1.665 -9.461 1.00 54.03 O ATOM 142 NE2 GLN A 10 3.880 -0.789 -8.208 1.00 0.05 N ATOM 0 H GLN A 10 9.653 -2.242 -6.452 1.00 35.12 H new ATOM 0 HA GLN A 10 7.385 -1.379 -5.107 1.00 53.04 H new ATOM 0 HB2 GLN A 10 7.663 -1.305 -7.592 1.00 4.02 H new ATOM 0 HB3 GLN A 10 7.448 -3.043 -7.660 1.00 4.02 H new ATOM 0 HG2 GLN A 10 5.203 -2.918 -6.798 1.00 31.43 H new ATOM 0 HG3 GLN A 10 5.419 -1.269 -6.246 1.00 31.43 H new ATOM 0 HE21 GLN A 10 3.499 -0.606 -7.280 1.00 0.05 H new ATOM 0 HE22 GLN A 10 3.382 -0.464 -9.037 1.00 0.05 H new ATOM 149 N GLU A 11 7.754 -4.682 -5.161 1.00 71.11 N ATOM 150 CA GLU A 11 7.246 -5.935 -4.639 1.00 52.41 C ATOM 151 C GLU A 11 7.027 -5.805 -3.142 1.00 74.13 C ATOM 152 O GLU A 11 5.932 -6.077 -2.670 1.00 43.23 O ATOM 153 CB GLU A 11 8.209 -7.087 -4.963 1.00 1.42 C ATOM 154 CG GLU A 11 7.413 -8.392 -5.067 1.00 43.03 C ATOM 155 CD GLU A 11 8.221 -9.621 -5.502 1.00 51.24 C ATOM 156 OE1 GLU A 11 9.272 -9.491 -6.180 1.00 33.54 O ATOM 157 OE2 GLU A 11 7.744 -10.754 -5.253 1.00 0.24 O ATOM 0 H GLU A 11 8.631 -4.773 -5.674 1.00 71.11 H new ATOM 0 HA GLU A 11 6.292 -6.164 -5.114 1.00 52.41 H new ATOM 0 HB2 GLU A 11 8.730 -6.889 -5.899 1.00 1.42 H new ATOM 0 HB3 GLU A 11 8.969 -7.171 -4.186 1.00 1.42 H new ATOM 0 HG2 GLU A 11 6.960 -8.600 -4.098 1.00 43.03 H new ATOM 0 HG3 GLU A 11 6.597 -8.245 -5.775 1.00 43.03 H new ATOM 162 N GLU A 12 8.037 -5.332 -2.411 1.00 20.25 N ATOM 163 CA GLU A 12 7.938 -5.168 -0.974 1.00 31.44 C ATOM 164 C GLU A 12 6.792 -4.241 -0.610 1.00 13.04 C ATOM 165 O GLU A 12 5.971 -4.598 0.230 1.00 54.21 O ATOM 166 CB GLU A 12 9.235 -4.599 -0.407 1.00 62.13 C ATOM 167 CG GLU A 12 10.369 -5.622 -0.439 1.00 52.31 C ATOM 168 CD GLU A 12 11.370 -5.262 0.654 1.00 20.21 C ATOM 169 OE1 GLU A 12 11.033 -5.446 1.850 1.00 24.21 O ATOM 170 OE2 GLU A 12 12.433 -4.713 0.306 1.00 51.41 O ATOM 0 H GLU A 12 8.938 -5.056 -2.802 1.00 20.25 H new ATOM 0 HA GLU A 12 7.753 -6.153 -0.544 1.00 31.44 H new ATOM 0 HB2 GLU A 12 9.525 -3.718 -0.979 1.00 62.13 H new ATOM 0 HB3 GLU A 12 9.070 -4.272 0.620 1.00 62.13 H new ATOM 0 HG2 GLU A 12 9.978 -6.627 -0.280 1.00 52.31 H new ATOM 0 HG3 GLU A 12 10.855 -5.620 -1.415 1.00 52.31 H new ATOM 175 N LEU A 13 6.749 -3.054 -1.218 1.00 60.41 N ATOM 176 CA LEU A 13 5.759 -2.038 -0.897 1.00 54.34 C ATOM 177 C LEU A 13 4.348 -2.599 -1.103 1.00 40.42 C ATOM 178 O LEU A 13 3.507 -2.479 -0.209 1.00 33.45 O ATOM 179 CB LEU A 13 6.008 -0.781 -1.756 1.00 23.54 C ATOM 180 CG LEU A 13 6.964 0.305 -1.224 1.00 22.32 C ATOM 181 CD1 LEU A 13 8.081 -0.165 -0.286 1.00 3.21 C ATOM 182 CD2 LEU A 13 7.568 1.011 -2.444 1.00 32.11 C ATOM 0 H LEU A 13 7.404 -2.775 -1.948 1.00 60.41 H new ATOM 0 HA LEU A 13 5.849 -1.751 0.151 1.00 54.34 H new ATOM 0 HB2 LEU A 13 6.389 -1.112 -2.722 1.00 23.54 H new ATOM 0 HB3 LEU A 13 5.042 -0.310 -1.939 1.00 23.54 H new ATOM 0 HG LEU A 13 6.365 0.962 -0.594 1.00 22.32 H new ATOM 0 HD11 LEU A 13 8.684 0.690 0.019 1.00 3.21 H new ATOM 0 HD12 LEU A 13 7.643 -0.633 0.596 1.00 3.21 H new ATOM 0 HD13 LEU A 13 8.712 -0.887 -0.804 1.00 3.21 H new ATOM 0 HD21 LEU A 13 8.253 1.790 -2.111 1.00 32.11 H new ATOM 0 HD22 LEU A 13 8.110 0.287 -3.052 1.00 32.11 H new ATOM 0 HD23 LEU A 13 6.771 1.458 -3.037 1.00 32.11 H new ATOM 193 N THR A 14 4.090 -3.229 -2.248 1.00 64.54 N ATOM 194 CA THR A 14 2.843 -3.920 -2.527 1.00 60.10 C ATOM 195 C THR A 14 2.572 -5.014 -1.493 1.00 40.14 C ATOM 196 O THR A 14 1.466 -5.051 -0.949 1.00 72.42 O ATOM 197 CB THR A 14 2.882 -4.446 -3.977 1.00 35.55 C ATOM 198 OG1 THR A 14 2.679 -3.359 -4.859 1.00 53.01 O ATOM 199 CG2 THR A 14 1.852 -5.540 -4.299 1.00 71.40 C ATOM 0 H THR A 14 4.757 -3.271 -3.018 1.00 64.54 H new ATOM 0 HA THR A 14 2.003 -3.230 -2.442 1.00 60.10 H new ATOM 0 HB THR A 14 3.861 -4.910 -4.101 1.00 35.55 H new ATOM 0 HG1 THR A 14 2.703 -3.680 -5.785 1.00 53.01 H new ATOM 0 HG21 THR A 14 1.958 -5.844 -5.340 1.00 71.40 H new ATOM 0 HG22 THR A 14 2.020 -6.400 -3.651 1.00 71.40 H new ATOM 0 HG23 THR A 14 0.846 -5.153 -4.135 1.00 71.40 H new ATOM 207 N GLU A 15 3.526 -5.902 -1.225 1.00 62.53 N ATOM 208 CA GLU A 15 3.291 -7.057 -0.374 1.00 64.12 C ATOM 209 C GLU A 15 2.981 -6.636 1.056 1.00 31.23 C ATOM 210 O GLU A 15 2.071 -7.213 1.634 1.00 14.23 O ATOM 211 CB GLU A 15 4.469 -8.036 -0.427 1.00 4.04 C ATOM 212 CG GLU A 15 4.529 -8.812 -1.756 1.00 32.44 C ATOM 213 CD GLU A 15 3.252 -9.602 -2.042 1.00 31.25 C ATOM 214 OE1 GLU A 15 2.937 -10.530 -1.267 1.00 53.44 O ATOM 215 OE2 GLU A 15 2.583 -9.292 -3.058 1.00 12.22 O ATOM 0 H GLU A 15 4.476 -5.839 -1.590 1.00 62.53 H new ATOM 0 HA GLU A 15 2.415 -7.578 -0.759 1.00 64.12 H new ATOM 0 HB2 GLU A 15 5.400 -7.487 -0.288 1.00 4.04 H new ATOM 0 HB3 GLU A 15 4.388 -8.742 0.399 1.00 4.04 H new ATOM 0 HG2 GLU A 15 4.707 -8.112 -2.572 1.00 32.44 H new ATOM 0 HG3 GLU A 15 5.376 -9.497 -1.733 1.00 32.44 H new ATOM 220 N ILE A 16 3.630 -5.597 1.596 1.00 55.13 N ATOM 221 CA ILE A 16 3.299 -5.051 2.914 1.00 4.04 C ATOM 222 C ILE A 16 1.806 -4.721 2.955 1.00 1.02 C ATOM 223 O ILE A 16 1.094 -5.120 3.871 1.00 34.31 O ATOM 224 CB ILE A 16 4.141 -3.785 3.216 1.00 22.21 C ATOM 225 CG1 ILE A 16 5.653 -4.077 3.338 1.00 41.44 C ATOM 226 CG2 ILE A 16 3.652 -3.103 4.513 1.00 62.40 C ATOM 227 CD1 ILE A 16 6.521 -2.872 2.957 1.00 35.41 C ATOM 0 H ILE A 16 4.398 -5.113 1.131 1.00 55.13 H new ATOM 0 HA ILE A 16 3.532 -5.793 3.677 1.00 4.04 H new ATOM 0 HB ILE A 16 4.001 -3.120 2.364 1.00 22.21 H new ATOM 0 HG12 ILE A 16 5.880 -4.374 4.362 1.00 41.44 H new ATOM 0 HG13 ILE A 16 5.909 -4.921 2.697 1.00 41.44 H new ATOM 0 HG21 ILE A 16 4.256 -2.216 4.708 1.00 62.40 H new ATOM 0 HG22 ILE A 16 2.607 -2.813 4.400 1.00 62.40 H new ATOM 0 HG23 ILE A 16 3.748 -3.798 5.348 1.00 62.40 H new ATOM 0 HD11 ILE A 16 7.574 -3.134 3.061 1.00 35.41 H new ATOM 0 HD12 ILE A 16 6.318 -2.590 1.924 1.00 35.41 H new ATOM 0 HD13 ILE A 16 6.289 -2.034 3.614 1.00 35.41 H new ATOM 238 N VAL A 17 1.331 -3.956 1.973 1.00 32.44 N ATOM 239 CA VAL A 17 -0.022 -3.425 1.977 1.00 1.41 C ATOM 240 C VAL A 17 -1.058 -4.529 1.699 1.00 32.43 C ATOM 241 O VAL A 17 -2.172 -4.489 2.237 1.00 53.11 O ATOM 242 CB VAL A 17 -0.064 -2.240 0.997 1.00 0.02 C ATOM 243 CG1 VAL A 17 -1.504 -1.774 0.788 1.00 41.22 C ATOM 244 CG2 VAL A 17 0.818 -1.089 1.503 1.00 32.21 C ATOM 0 H VAL A 17 1.877 -3.690 1.154 1.00 32.44 H new ATOM 0 HA VAL A 17 -0.299 -3.050 2.962 1.00 1.41 H new ATOM 0 HB VAL A 17 0.331 -2.569 0.036 1.00 0.02 H new ATOM 0 HG11 VAL A 17 -1.518 -0.935 0.092 1.00 41.22 H new ATOM 0 HG12 VAL A 17 -2.096 -2.593 0.380 1.00 41.22 H new ATOM 0 HG13 VAL A 17 -1.927 -1.461 1.742 1.00 41.22 H new ATOM 0 HG21 VAL A 17 0.775 -0.260 0.796 1.00 32.21 H new ATOM 0 HG22 VAL A 17 0.458 -0.755 2.476 1.00 32.21 H new ATOM 0 HG23 VAL A 17 1.848 -1.434 1.596 1.00 32.21 H new ATOM 254 N ARG A 18 -0.709 -5.537 0.896 1.00 15.45 N ATOM 255 CA ARG A 18 -1.477 -6.764 0.734 1.00 0.12 C ATOM 256 C ARG A 18 -1.592 -7.457 2.098 1.00 1.44 C ATOM 257 O ARG A 18 -2.703 -7.636 2.597 1.00 42.22 O ATOM 258 CB ARG A 18 -0.773 -7.600 -0.351 1.00 74.14 C ATOM 259 CG ARG A 18 -1.500 -8.892 -0.723 1.00 71.30 C ATOM 260 CD ARG A 18 -0.735 -9.632 -1.834 1.00 15.41 C ATOM 261 NE ARG A 18 -1.159 -11.035 -1.879 1.00 72.43 N ATOM 262 CZ ARG A 18 -0.604 -12.014 -1.157 1.00 21.55 C ATOM 263 NH1 ARG A 18 0.636 -11.945 -0.680 1.00 15.45 N ATOM 264 NH2 ARG A 18 -1.342 -13.074 -0.874 1.00 40.22 N ATOM 0 H ARG A 18 0.138 -5.517 0.328 1.00 15.45 H new ATOM 0 HA ARG A 18 -2.501 -6.593 0.401 1.00 0.12 H new ATOM 0 HB2 ARG A 18 -0.661 -6.990 -1.247 1.00 74.14 H new ATOM 0 HB3 ARG A 18 0.231 -7.848 -0.007 1.00 74.14 H new ATOM 0 HG2 ARG A 18 -1.591 -9.532 0.154 1.00 71.30 H new ATOM 0 HG3 ARG A 18 -2.512 -8.665 -1.058 1.00 71.30 H new ATOM 0 HD2 ARG A 18 -0.921 -9.155 -2.796 1.00 15.41 H new ATOM 0 HD3 ARG A 18 0.338 -9.572 -1.651 1.00 15.41 H new ATOM 0 HE ARG A 18 -1.928 -11.280 -2.502 1.00 72.43 H new ATOM 0 HH11 ARG A 18 1.207 -11.119 -0.860 1.00 15.45 H new ATOM 0 HH12 ARG A 18 1.016 -12.718 -0.134 1.00 15.45 H new ATOM 0 HH21 ARG A 18 -2.305 -13.128 -1.205 1.00 40.22 H new ATOM 0 HH22 ARG A 18 -0.948 -13.838 -0.325 1.00 40.22 H new ATOM 275 N ASP A 19 -0.457 -7.749 2.732 1.00 34.25 N ATOM 276 CA ASP A 19 -0.282 -8.411 4.032 1.00 53.33 C ATOM 277 C ASP A 19 -0.777 -7.578 5.232 1.00 12.45 C ATOM 278 O ASP A 19 -0.673 -8.007 6.387 1.00 62.11 O ATOM 279 CB ASP A 19 1.209 -8.762 4.186 1.00 44.02 C ATOM 280 CG ASP A 19 1.477 -9.690 5.367 1.00 44.43 C ATOM 281 OD1 ASP A 19 0.862 -10.779 5.419 1.00 33.34 O ATOM 282 OD2 ASP A 19 2.267 -9.309 6.264 1.00 62.43 O ATOM 0 H ASP A 19 0.443 -7.509 2.317 1.00 34.25 H new ATOM 0 HA ASP A 19 -0.903 -9.307 4.040 1.00 53.33 H new ATOM 0 HB2 ASP A 19 1.563 -9.235 3.270 1.00 44.02 H new ATOM 0 HB3 ASP A 19 1.783 -7.844 4.313 1.00 44.02 H new ATOM 286 N HIS A 20 -1.321 -6.381 4.982 1.00 31.12 N ATOM 287 CA HIS A 20 -1.947 -5.523 5.982 1.00 23.12 C ATOM 288 C HIS A 20 -3.466 -5.524 5.912 1.00 40.24 C ATOM 289 O HIS A 20 -4.107 -5.249 6.931 1.00 72.42 O ATOM 290 CB HIS A 20 -1.418 -4.083 5.871 1.00 1.23 C ATOM 291 CG HIS A 20 -0.530 -3.701 7.023 1.00 72.21 C ATOM 292 ND1 HIS A 20 -0.805 -2.729 7.956 1.00 61.43 N ATOM 293 CD2 HIS A 20 0.666 -4.277 7.354 1.00 72.04 C ATOM 294 CE1 HIS A 20 0.208 -2.712 8.831 1.00 74.31 C ATOM 295 NE2 HIS A 20 1.116 -3.653 8.527 1.00 23.15 N ATOM 0 H HIS A 20 -1.335 -5.974 4.047 1.00 31.12 H new ATOM 0 HA HIS A 20 -1.675 -5.942 6.951 1.00 23.12 H new ATOM 0 HB2 HIS A 20 -0.864 -3.975 4.939 1.00 1.23 H new ATOM 0 HB3 HIS A 20 -2.261 -3.393 5.823 1.00 1.23 H new ATOM 0 HD2 HIS A 20 1.169 -5.065 6.813 1.00 72.04 H new ATOM 0 HE1 HIS A 20 0.284 -2.033 9.668 1.00 74.31 H new ATOM 0 HE2 HIS A 20 1.966 -3.871 9.047 1.00 23.15 H new ATOM 302 N PHE A 21 -4.046 -5.794 4.741 1.00 42.41 N ATOM 303 CA PHE A 21 -5.471 -5.688 4.509 1.00 62.30 C ATOM 304 C PHE A 21 -6.094 -7.067 4.223 1.00 40.54 C ATOM 305 O PHE A 21 -7.308 -7.231 4.316 1.00 31.22 O ATOM 306 CB PHE A 21 -5.656 -4.633 3.402 1.00 40.13 C ATOM 307 CG PHE A 21 -6.941 -3.826 3.416 1.00 33.15 C ATOM 308 CD1 PHE A 21 -8.028 -4.148 4.245 1.00 60.02 C ATOM 309 CD2 PHE A 21 -6.983 -2.635 2.686 1.00 32.32 C ATOM 310 CE1 PHE A 21 -9.107 -3.266 4.417 1.00 61.03 C ATOM 311 CE2 PHE A 21 -8.080 -1.766 2.826 1.00 35.12 C ATOM 312 CZ PHE A 21 -9.136 -2.064 3.701 1.00 61.33 C ATOM 0 H PHE A 21 -3.522 -6.097 3.920 1.00 42.41 H new ATOM 0 HA PHE A 21 -6.016 -5.352 5.391 1.00 62.30 H new ATOM 0 HB2 PHE A 21 -4.820 -3.936 3.457 1.00 40.13 H new ATOM 0 HB3 PHE A 21 -5.586 -5.139 2.439 1.00 40.13 H new ATOM 0 HD1 PHE A 21 -8.034 -5.096 4.762 1.00 60.02 H new ATOM 0 HD2 PHE A 21 -6.175 -2.382 2.016 1.00 32.32 H new ATOM 0 HE1 PHE A 21 -9.909 -3.514 5.097 1.00 61.03 H new ATOM 0 HE2 PHE A 21 -8.110 -0.853 2.250 1.00 35.12 H new ATOM 0 HZ PHE A 21 -9.959 -1.375 3.820 1.00 61.33 H new ATOM 321 N SER A 22 -5.281 -8.093 3.967 1.00 41.10 N ATOM 322 CA SER A 22 -5.743 -9.456 3.747 1.00 44.41 C ATOM 323 C SER A 22 -6.510 -10.020 4.954 1.00 64.04 C ATOM 324 O SER A 22 -7.330 -10.919 4.769 1.00 60.24 O ATOM 325 CB SER A 22 -4.520 -10.311 3.392 1.00 42.30 C ATOM 326 OG SER A 22 -4.836 -11.678 3.176 1.00 35.42 O ATOM 0 H SER A 22 -4.268 -7.994 3.907 1.00 41.10 H new ATOM 0 HA SER A 22 -6.460 -9.470 2.926 1.00 44.41 H new ATOM 0 HB2 SER A 22 -4.051 -9.907 2.495 1.00 42.30 H new ATOM 0 HB3 SER A 22 -3.787 -10.237 4.196 1.00 42.30 H new ATOM 0 HG SER A 22 -4.019 -12.171 2.952 1.00 35.42 H new ATOM 331 N ASP A 23 -6.260 -9.535 6.172 1.00 54.31 N ATOM 332 CA ASP A 23 -6.903 -10.057 7.388 1.00 4.22 C ATOM 333 C ASP A 23 -8.186 -9.285 7.687 1.00 51.32 C ATOM 334 O ASP A 23 -8.988 -9.696 8.522 1.00 64.23 O ATOM 335 CB ASP A 23 -5.976 -9.939 8.610 1.00 12.44 C ATOM 336 CG ASP A 23 -4.783 -10.895 8.583 1.00 0.31 C ATOM 337 OD1 ASP A 23 -4.088 -10.953 7.543 1.00 74.40 O ATOM 338 OD2 ASP A 23 -4.500 -11.531 9.624 1.00 21.13 O ATOM 0 H ASP A 23 -5.608 -8.771 6.347 1.00 54.31 H new ATOM 0 HA ASP A 23 -7.127 -11.108 7.204 1.00 4.22 H new ATOM 0 HB2 ASP A 23 -5.606 -8.916 8.675 1.00 12.44 H new ATOM 0 HB3 ASP A 23 -6.557 -10.126 9.513 1.00 12.44 H new ATOM 342 N MET A 24 -8.386 -8.143 7.029 1.00 44.44 N ATOM 343 CA MET A 24 -9.453 -7.185 7.289 1.00 22.45 C ATOM 344 C MET A 24 -10.574 -7.302 6.248 1.00 15.54 C ATOM 345 O MET A 24 -11.523 -6.520 6.300 1.00 51.22 O ATOM 346 CB MET A 24 -8.823 -5.782 7.367 1.00 4.14 C ATOM 347 CG MET A 24 -8.196 -5.519 8.734 1.00 62.42 C ATOM 348 SD MET A 24 -6.954 -4.187 8.838 1.00 70.01 S ATOM 349 CE MET A 24 -7.859 -2.768 8.160 1.00 43.21 C ATOM 0 H MET A 24 -7.778 -7.850 6.264 1.00 44.44 H new ATOM 0 HA MET A 24 -9.938 -7.395 8.242 1.00 22.45 H new ATOM 0 HB2 MET A 24 -8.063 -5.681 6.593 1.00 4.14 H new ATOM 0 HB3 MET A 24 -9.585 -5.029 7.165 1.00 4.14 H new ATOM 0 HG2 MET A 24 -8.998 -5.289 9.435 1.00 62.42 H new ATOM 0 HG3 MET A 24 -7.730 -6.443 9.076 1.00 62.42 H new ATOM 0 HE1 MET A 24 -7.302 -1.852 8.359 1.00 43.21 H new ATOM 0 HE2 MET A 24 -7.978 -2.893 7.084 1.00 43.21 H new ATOM 0 HE3 MET A 24 -8.841 -2.705 8.629 1.00 43.21 H new ATOM 357 N GLY A 25 -10.504 -8.269 5.327 1.00 0.44 N ATOM 358 CA GLY A 25 -11.555 -8.589 4.373 1.00 53.30 C ATOM 359 C GLY A 25 -10.945 -9.039 3.053 1.00 33.03 C ATOM 360 O GLY A 25 -9.885 -9.676 3.050 1.00 52.44 O ATOM 0 H GLY A 25 -9.684 -8.867 5.227 1.00 0.44 H new ATOM 0 HA2 GLY A 25 -12.194 -9.376 4.774 1.00 53.30 H new ATOM 0 HA3 GLY A 25 -12.188 -7.716 4.211 1.00 53.30 H new ATOM 364 N GLU A 26 -11.616 -8.755 1.934 1.00 54.14 N ATOM 365 CA GLU A 26 -11.164 -9.158 0.611 1.00 44.02 C ATOM 366 C GLU A 26 -11.201 -7.983 -0.347 1.00 0.04 C ATOM 367 O GLU A 26 -12.237 -7.380 -0.626 1.00 55.20 O ATOM 368 CB GLU A 26 -11.935 -10.355 0.063 1.00 23.13 C ATOM 369 CG GLU A 26 -11.685 -11.590 0.933 1.00 22.31 C ATOM 370 CD GLU A 26 -11.825 -12.898 0.169 1.00 52.40 C ATOM 371 OE1 GLU A 26 -10.992 -13.163 -0.727 1.00 12.42 O ATOM 372 OE2 GLU A 26 -12.686 -13.712 0.554 1.00 21.44 O ATOM 0 H GLU A 26 -12.494 -8.235 1.926 1.00 54.14 H new ATOM 0 HA GLU A 26 -10.130 -9.487 0.711 1.00 44.02 H new ATOM 0 HB2 GLU A 26 -13.001 -10.129 0.038 1.00 23.13 H new ATOM 0 HB3 GLU A 26 -11.627 -10.556 -0.963 1.00 23.13 H new ATOM 0 HG2 GLU A 26 -10.683 -11.530 1.358 1.00 22.31 H new ATOM 0 HG3 GLU A 26 -12.386 -11.587 1.767 1.00 22.31 H new ATOM 377 N ILE A 27 -10.018 -7.663 -0.849 1.00 32.55 N ATOM 378 CA ILE A 27 -9.811 -6.703 -1.898 1.00 54.34 C ATOM 379 C ILE A 27 -10.344 -7.318 -3.190 1.00 62.12 C ATOM 380 O ILE A 27 -9.944 -8.421 -3.568 1.00 21.45 O ATOM 381 CB ILE A 27 -8.314 -6.360 -1.969 1.00 23.42 C ATOM 382 CG1 ILE A 27 -7.758 -5.852 -0.615 1.00 75.42 C ATOM 383 CG2 ILE A 27 -8.118 -5.317 -3.073 1.00 24.45 C ATOM 384 CD1 ILE A 27 -7.096 -6.945 0.248 1.00 63.30 C ATOM 0 H ILE A 27 -9.151 -8.086 -0.518 1.00 32.55 H new ATOM 0 HA ILE A 27 -10.341 -5.768 -1.719 1.00 54.34 H new ATOM 0 HB ILE A 27 -7.753 -7.266 -2.199 1.00 23.42 H new ATOM 0 HG12 ILE A 27 -7.028 -5.065 -0.807 1.00 75.42 H new ATOM 0 HG13 ILE A 27 -8.572 -5.400 -0.048 1.00 75.42 H new ATOM 0 HG21 ILE A 27 -7.062 -5.056 -3.144 1.00 24.45 H new ATOM 0 HG22 ILE A 27 -8.455 -5.727 -4.025 1.00 24.45 H new ATOM 0 HG23 ILE A 27 -8.697 -4.424 -2.837 1.00 24.45 H new ATOM 0 HD11 ILE A 27 -6.734 -6.505 1.177 1.00 63.30 H new ATOM 0 HD12 ILE A 27 -7.826 -7.722 0.474 1.00 63.30 H new ATOM 0 HD13 ILE A 27 -6.259 -7.382 -0.297 1.00 63.30 H new ATOM 395 N ALA A 28 -11.207 -6.568 -3.870 1.00 72.11 N ATOM 396 CA ALA A 28 -11.505 -6.748 -5.277 1.00 3.42 C ATOM 397 C ALA A 28 -10.316 -6.193 -6.055 1.00 21.42 C ATOM 398 O ALA A 28 -9.417 -6.941 -6.444 1.00 4.03 O ATOM 399 CB ALA A 28 -12.804 -6.023 -5.667 1.00 75.32 C ATOM 0 H ALA A 28 -11.728 -5.802 -3.443 1.00 72.11 H new ATOM 0 HA ALA A 28 -11.659 -7.803 -5.505 1.00 3.42 H new ATOM 0 HB1 ALA A 28 -13.002 -6.176 -6.728 1.00 75.32 H new ATOM 0 HB2 ALA A 28 -13.633 -6.422 -5.082 1.00 75.32 H new ATOM 0 HB3 ALA A 28 -12.699 -4.957 -5.468 1.00 75.32 H new ATOM 405 N THR A 29 -10.288 -4.879 -6.264 1.00 54.02 N ATOM 406 CA THR A 29 -9.261 -4.217 -7.045 1.00 15.02 C ATOM 407 C THR A 29 -8.197 -3.714 -6.082 1.00 61.13 C ATOM 408 O THR A 29 -8.449 -2.827 -5.261 1.00 20.35 O ATOM 409 CB THR A 29 -9.851 -3.092 -7.904 1.00 75.33 C ATOM 410 OG1 THR A 29 -10.774 -3.616 -8.846 1.00 53.02 O ATOM 411 CG2 THR A 29 -8.749 -2.357 -8.670 1.00 51.41 C ATOM 0 H THR A 29 -10.990 -4.241 -5.888 1.00 54.02 H new ATOM 0 HA THR A 29 -8.809 -4.916 -7.748 1.00 15.02 H new ATOM 0 HB THR A 29 -10.357 -2.399 -7.232 1.00 75.33 H new ATOM 0 HG1 THR A 29 -11.142 -2.885 -9.385 1.00 53.02 H new ATOM 0 HG21 THR A 29 -9.192 -1.564 -9.272 1.00 51.41 H new ATOM 0 HG22 THR A 29 -8.041 -1.924 -7.963 1.00 51.41 H new ATOM 0 HG23 THR A 29 -8.228 -3.059 -9.321 1.00 51.41 H new ATOM 419 N LEU A 30 -7.006 -4.293 -6.209 1.00 74.52 N ATOM 420 CA LEU A 30 -5.774 -3.763 -5.661 1.00 71.23 C ATOM 421 C LEU A 30 -4.990 -3.138 -6.816 1.00 11.11 C ATOM 422 O LEU A 30 -4.896 -3.758 -7.885 1.00 2.04 O ATOM 423 CB LEU A 30 -4.965 -4.913 -5.047 1.00 15.11 C ATOM 424 CG LEU A 30 -3.862 -4.391 -4.107 1.00 52.21 C ATOM 425 CD1 LEU A 30 -4.234 -4.561 -2.627 1.00 33.35 C ATOM 426 CD2 LEU A 30 -2.538 -5.064 -4.457 1.00 52.33 C ATOM 0 H LEU A 30 -6.874 -5.170 -6.712 1.00 74.52 H new ATOM 0 HA LEU A 30 -5.973 -3.019 -4.889 1.00 71.23 H new ATOM 0 HB2 LEU A 30 -5.633 -5.574 -4.494 1.00 15.11 H new ATOM 0 HB3 LEU A 30 -4.515 -5.507 -5.842 1.00 15.11 H new ATOM 0 HG LEU A 30 -3.753 -3.317 -4.257 1.00 52.21 H new ATOM 0 HD11 LEU A 30 -3.426 -4.179 -2.003 1.00 33.35 H new ATOM 0 HD12 LEU A 30 -5.149 -4.007 -2.416 1.00 33.35 H new ATOM 0 HD13 LEU A 30 -4.391 -5.618 -2.410 1.00 33.35 H new ATOM 0 HD21 LEU A 30 -1.756 -4.696 -3.793 1.00 52.33 H new ATOM 0 HD22 LEU A 30 -2.636 -6.143 -4.339 1.00 52.33 H new ATOM 0 HD23 LEU A 30 -2.275 -4.834 -5.490 1.00 52.33 H new ATOM 437 N TYR A 31 -4.426 -1.940 -6.651 1.00 73.54 N ATOM 438 CA TYR A 31 -3.380 -1.425 -7.517 1.00 12.05 C ATOM 439 C TYR A 31 -2.701 -0.295 -6.783 1.00 12.25 C ATOM 440 O TYR A 31 -3.062 0.071 -5.664 1.00 4.31 O ATOM 441 CB TYR A 31 -3.907 -0.957 -8.892 1.00 35.55 C ATOM 442 CG TYR A 31 -4.487 0.438 -8.944 1.00 51.43 C ATOM 443 CD1 TYR A 31 -5.405 0.838 -7.964 1.00 71.14 C ATOM 444 CD2 TYR A 31 -4.109 1.341 -9.958 1.00 12.31 C ATOM 445 CE1 TYR A 31 -6.019 2.084 -8.044 1.00 23.53 C ATOM 446 CE2 TYR A 31 -4.679 2.627 -10.005 1.00 14.02 C ATOM 447 CZ TYR A 31 -5.679 2.985 -9.070 1.00 35.13 C ATOM 448 OH TYR A 31 -6.329 4.176 -9.165 1.00 55.43 O ATOM 0 H TYR A 31 -4.690 -1.299 -5.903 1.00 73.54 H new ATOM 0 HA TYR A 31 -2.676 -2.227 -7.739 1.00 12.05 H new ATOM 0 HB2 TYR A 31 -3.089 -1.015 -9.610 1.00 35.55 H new ATOM 0 HB3 TYR A 31 -4.672 -1.659 -9.223 1.00 35.55 H new ATOM 0 HD1 TYR A 31 -5.637 0.176 -7.143 1.00 71.14 H new ATOM 0 HD2 TYR A 31 -3.381 1.046 -10.700 1.00 12.31 H new ATOM 0 HE1 TYR A 31 -6.763 2.362 -7.312 1.00 23.53 H new ATOM 0 HE2 TYR A 31 -4.355 3.337 -10.751 1.00 14.02 H new ATOM 0 HH TYR A 31 -5.975 4.682 -9.926 1.00 55.43 H new ATOM 457 N VAL A 32 -1.713 0.272 -7.442 1.00 0.33 N ATOM 458 CA VAL A 32 -1.030 1.440 -6.972 1.00 14.21 C ATOM 459 C VAL A 32 -1.173 2.418 -8.118 1.00 2.12 C ATOM 460 O VAL A 32 -0.826 2.081 -9.252 1.00 62.42 O ATOM 461 CB VAL A 32 0.438 1.089 -6.701 1.00 31.41 C ATOM 462 CG1 VAL A 32 1.113 2.185 -5.894 1.00 52.01 C ATOM 463 CG2 VAL A 32 0.657 -0.262 -6.001 1.00 20.35 C ATOM 0 H VAL A 32 -1.362 -0.078 -8.334 1.00 0.33 H new ATOM 0 HA VAL A 32 -1.425 1.848 -6.042 1.00 14.21 H new ATOM 0 HB VAL A 32 0.890 1.002 -7.689 1.00 31.41 H new ATOM 0 HG11 VAL A 32 2.154 1.915 -5.713 1.00 52.01 H new ATOM 0 HG12 VAL A 32 1.072 3.123 -6.448 1.00 52.01 H new ATOM 0 HG13 VAL A 32 0.598 2.304 -4.941 1.00 52.01 H new ATOM 0 HG21 VAL A 32 1.724 -0.425 -5.851 1.00 20.35 H new ATOM 0 HG22 VAL A 32 0.151 -0.258 -5.036 1.00 20.35 H new ATOM 0 HG23 VAL A 32 0.251 -1.062 -6.620 1.00 20.35 H new ATOM 473 N GLN A 33 -1.702 3.605 -7.856 1.00 12.41 N ATOM 474 CA GLN A 33 -1.643 4.670 -8.848 1.00 72.14 C ATOM 475 C GLN A 33 -0.293 5.401 -8.818 1.00 20.52 C ATOM 476 O GLN A 33 0.076 6.054 -9.797 1.00 3.13 O ATOM 477 CB GLN A 33 -2.857 5.616 -8.751 1.00 60.42 C ATOM 478 CG GLN A 33 -3.614 5.721 -7.440 1.00 72.40 C ATOM 479 CD GLN A 33 -4.567 6.917 -7.411 1.00 35.15 C ATOM 480 OE1 GLN A 33 -4.174 8.028 -7.067 1.00 12.31 O ATOM 481 NE2 GLN A 33 -5.826 6.724 -7.753 1.00 1.32 N ATOM 0 H GLN A 33 -2.168 3.853 -6.983 1.00 12.41 H new ATOM 0 HA GLN A 33 -1.709 4.208 -9.833 1.00 72.14 H new ATOM 0 HB2 GLN A 33 -2.514 6.617 -9.012 1.00 60.42 H new ATOM 0 HB3 GLN A 33 -3.570 5.313 -9.518 1.00 60.42 H new ATOM 0 HG2 GLN A 33 -4.181 4.804 -7.276 1.00 72.40 H new ATOM 0 HG3 GLN A 33 -2.903 5.807 -6.619 1.00 72.40 H new ATOM 0 HE21 GLN A 33 -6.141 5.796 -8.037 1.00 1.32 H new ATOM 0 HE22 GLN A 33 -6.485 7.502 -7.733 1.00 1.32 H new ATOM 488 N VAL A 34 0.468 5.258 -7.735 1.00 73.40 N ATOM 489 CA VAL A 34 1.608 6.104 -7.396 1.00 4.33 C ATOM 490 C VAL A 34 2.546 5.257 -6.532 1.00 73.10 C ATOM 491 O VAL A 34 2.347 5.089 -5.327 1.00 32.31 O ATOM 492 CB VAL A 34 1.165 7.434 -6.723 1.00 70.33 C ATOM 493 CG1 VAL A 34 1.046 8.566 -7.750 1.00 30.23 C ATOM 494 CG2 VAL A 34 -0.194 7.363 -6.005 1.00 14.34 C ATOM 0 H VAL A 34 0.301 4.524 -7.046 1.00 73.40 H new ATOM 0 HA VAL A 34 2.138 6.429 -8.291 1.00 4.33 H new ATOM 0 HB VAL A 34 1.947 7.623 -5.987 1.00 70.33 H new ATOM 0 HG11 VAL A 34 0.735 9.482 -7.248 1.00 30.23 H new ATOM 0 HG12 VAL A 34 2.012 8.725 -8.229 1.00 30.23 H new ATOM 0 HG13 VAL A 34 0.307 8.297 -8.504 1.00 30.23 H new ATOM 0 HG21 VAL A 34 -0.424 8.333 -5.565 1.00 14.34 H new ATOM 0 HG22 VAL A 34 -0.971 7.096 -6.722 1.00 14.34 H new ATOM 0 HG23 VAL A 34 -0.151 6.609 -5.219 1.00 14.34 H new ATOM 504 N TYR A 35 3.491 4.608 -7.205 1.00 31.51 N ATOM 505 CA TYR A 35 4.593 3.838 -6.650 1.00 75.24 C ATOM 506 C TYR A 35 5.825 4.734 -6.695 1.00 31.24 C ATOM 507 O TYR A 35 6.058 5.389 -7.714 1.00 51.12 O ATOM 508 CB TYR A 35 4.780 2.578 -7.513 1.00 43.13 C ATOM 509 CG TYR A 35 6.178 1.989 -7.504 1.00 52.43 C ATOM 510 CD1 TYR A 35 6.758 1.517 -6.314 1.00 35.44 C ATOM 511 CD2 TYR A 35 6.930 1.995 -8.695 1.00 74.52 C ATOM 512 CE1 TYR A 35 8.086 1.057 -6.316 1.00 42.20 C ATOM 513 CE2 TYR A 35 8.251 1.522 -8.709 1.00 32.55 C ATOM 514 CZ TYR A 35 8.834 1.049 -7.517 1.00 22.32 C ATOM 515 OH TYR A 35 10.091 0.533 -7.563 1.00 23.35 O ATOM 0 H TYR A 35 3.505 4.608 -8.225 1.00 31.51 H new ATOM 0 HA TYR A 35 4.411 3.523 -5.623 1.00 75.24 H new ATOM 0 HB2 TYR A 35 4.080 1.816 -7.171 1.00 43.13 H new ATOM 0 HB3 TYR A 35 4.511 2.819 -8.542 1.00 43.13 H new ATOM 0 HD1 TYR A 35 6.184 1.508 -5.399 1.00 35.44 H new ATOM 0 HD2 TYR A 35 6.486 2.367 -9.606 1.00 74.52 H new ATOM 0 HE1 TYR A 35 8.537 0.709 -5.398 1.00 42.20 H new ATOM 0 HE2 TYR A 35 8.818 1.521 -9.628 1.00 32.55 H new ATOM 0 HH TYR A 35 10.445 0.615 -8.473 1.00 23.35 H new ATOM 524 N GLU A 36 6.609 4.759 -5.615 1.00 24.10 N ATOM 525 CA GLU A 36 7.826 5.567 -5.584 1.00 23.31 C ATOM 526 C GLU A 36 9.038 4.676 -5.859 1.00 63.44 C ATOM 527 O GLU A 36 9.261 3.684 -5.165 1.00 15.21 O ATOM 528 CB GLU A 36 7.941 6.333 -4.253 1.00 33.11 C ATOM 529 CG GLU A 36 7.854 7.861 -4.434 1.00 43.14 C ATOM 530 CD GLU A 36 9.015 8.475 -5.236 1.00 62.45 C ATOM 531 OE1 GLU A 36 9.870 7.726 -5.765 1.00 24.34 O ATOM 532 OE2 GLU A 36 9.066 9.720 -5.366 1.00 33.54 O ATOM 0 H GLU A 36 6.424 4.235 -4.760 1.00 24.10 H new ATOM 0 HA GLU A 36 7.785 6.322 -6.369 1.00 23.31 H new ATOM 0 HB2 GLU A 36 7.148 6.006 -3.581 1.00 33.11 H new ATOM 0 HB3 GLU A 36 8.888 6.082 -3.775 1.00 33.11 H new ATOM 0 HG2 GLU A 36 6.916 8.102 -4.934 1.00 43.14 H new ATOM 0 HG3 GLU A 36 7.821 8.330 -3.450 1.00 43.14 H new ATOM 537 N SER A 37 9.835 5.040 -6.866 1.00 35.34 N ATOM 538 CA SER A 37 11.074 4.371 -7.251 1.00 51.24 C ATOM 539 C SER A 37 12.322 5.070 -6.674 1.00 15.44 C ATOM 540 O SER A 37 13.456 4.654 -6.930 1.00 24.42 O ATOM 541 CB SER A 37 11.104 4.216 -8.768 1.00 35.52 C ATOM 542 OG SER A 37 10.715 5.410 -9.423 1.00 44.02 O ATOM 0 H SER A 37 9.623 5.843 -7.459 1.00 35.34 H new ATOM 0 HA SER A 37 11.099 3.374 -6.812 1.00 51.24 H new ATOM 0 HB2 SER A 37 12.109 3.937 -9.086 1.00 35.52 H new ATOM 0 HB3 SER A 37 10.439 3.405 -9.064 1.00 35.52 H new ATOM 0 HG SER A 37 10.747 5.276 -10.393 1.00 44.02 H new ATOM 547 N SER A 38 12.136 6.105 -5.849 1.00 24.54 N ATOM 548 CA SER A 38 13.176 6.768 -5.075 1.00 53.11 C ATOM 549 C SER A 38 12.880 6.713 -3.568 1.00 50.32 C ATOM 550 O SER A 38 13.769 7.040 -2.781 1.00 42.44 O ATOM 551 CB SER A 38 13.313 8.208 -5.600 1.00 74.42 C ATOM 552 OG SER A 38 14.602 8.755 -5.360 1.00 31.22 O ATOM 0 H SER A 38 11.215 6.517 -5.700 1.00 24.54 H new ATOM 0 HA SER A 38 14.127 6.251 -5.201 1.00 53.11 H new ATOM 0 HB2 SER A 38 13.110 8.222 -6.671 1.00 74.42 H new ATOM 0 HB3 SER A 38 12.561 8.838 -5.125 1.00 74.42 H new ATOM 0 HG SER A 38 14.640 9.669 -5.712 1.00 31.22 H new ATOM 557 N LEU A 39 11.677 6.301 -3.148 1.00 2.23 N ATOM 558 CA LEU A 39 11.246 6.237 -1.748 1.00 5.11 C ATOM 559 C LEU A 39 10.444 4.947 -1.525 1.00 3.24 C ATOM 560 O LEU A 39 10.214 4.182 -2.464 1.00 30.14 O ATOM 561 CB LEU A 39 10.438 7.498 -1.374 1.00 73.34 C ATOM 562 CG LEU A 39 11.265 8.800 -1.369 1.00 11.33 C ATOM 563 CD1 LEU A 39 10.339 10.015 -1.266 1.00 23.12 C ATOM 564 CD2 LEU A 39 12.275 8.843 -0.218 1.00 4.24 C ATOM 0 H LEU A 39 10.953 5.993 -3.797 1.00 2.23 H new ATOM 0 HA LEU A 39 12.116 6.214 -1.092 1.00 5.11 H new ATOM 0 HB2 LEU A 39 9.612 7.608 -2.076 1.00 73.34 H new ATOM 0 HB3 LEU A 39 10.000 7.355 -0.386 1.00 73.34 H new ATOM 0 HG LEU A 39 11.819 8.826 -2.307 1.00 11.33 H new ATOM 0 HD11 LEU A 39 10.935 10.928 -1.263 1.00 23.12 H new ATOM 0 HD12 LEU A 39 9.659 10.028 -2.118 1.00 23.12 H new ATOM 0 HD13 LEU A 39 9.762 9.956 -0.343 1.00 23.12 H new ATOM 0 HD21 LEU A 39 12.832 9.779 -0.258 1.00 4.24 H new ATOM 0 HD22 LEU A 39 11.746 8.776 0.733 1.00 4.24 H new ATOM 0 HD23 LEU A 39 12.966 8.005 -0.309 1.00 4.24 H new ATOM 575 N GLU A 40 9.998 4.675 -0.299 1.00 1.22 N ATOM 576 CA GLU A 40 9.436 3.396 0.103 1.00 53.41 C ATOM 577 C GLU A 40 7.939 3.577 0.410 1.00 5.03 C ATOM 578 O GLU A 40 7.491 3.385 1.543 1.00 10.41 O ATOM 579 CB GLU A 40 10.231 2.788 1.272 1.00 34.52 C ATOM 580 CG GLU A 40 11.729 2.524 1.068 1.00 73.14 C ATOM 581 CD GLU A 40 12.603 3.777 1.089 1.00 21.13 C ATOM 582 OE1 GLU A 40 13.011 4.224 2.184 1.00 13.24 O ATOM 583 OE2 GLU A 40 12.977 4.252 -0.002 1.00 63.32 O ATOM 0 H GLU A 40 10.020 5.359 0.458 1.00 1.22 H new ATOM 0 HA GLU A 40 9.519 2.677 -0.712 1.00 53.41 H new ATOM 0 HB2 GLU A 40 10.123 3.452 2.130 1.00 34.52 H new ATOM 0 HB3 GLU A 40 9.759 1.843 1.540 1.00 34.52 H new ATOM 0 HG2 GLU A 40 12.074 1.843 1.846 1.00 73.14 H new ATOM 0 HG3 GLU A 40 11.869 2.015 0.114 1.00 73.14 H new ATOM 588 N SER A 41 7.163 3.962 -0.605 1.00 54.43 N ATOM 589 CA SER A 41 5.798 4.464 -0.468 1.00 24.24 C ATOM 590 C SER A 41 4.841 3.710 -1.395 1.00 63.54 C ATOM 591 O SER A 41 5.216 3.357 -2.519 1.00 42.33 O ATOM 592 CB SER A 41 5.858 5.949 -0.819 1.00 30.14 C ATOM 593 OG SER A 41 4.671 6.640 -0.514 1.00 1.10 O ATOM 0 H SER A 41 7.479 3.931 -1.574 1.00 54.43 H new ATOM 0 HA SER A 41 5.419 4.316 0.543 1.00 24.24 H new ATOM 0 HB2 SER A 41 6.687 6.409 -0.281 1.00 30.14 H new ATOM 0 HB3 SER A 41 6.070 6.056 -1.883 1.00 30.14 H new ATOM 0 HG SER A 41 4.770 7.584 -0.759 1.00 1.10 H new ATOM 598 N LEU A 42 3.599 3.489 -0.942 1.00 51.34 N ATOM 599 CA LEU A 42 2.591 2.707 -1.652 1.00 74.52 C ATOM 600 C LEU A 42 1.226 3.363 -1.455 1.00 63.32 C ATOM 601 O LEU A 42 0.693 3.340 -0.339 1.00 11.05 O ATOM 602 CB LEU A 42 2.597 1.270 -1.095 1.00 12.44 C ATOM 603 CG LEU A 42 1.856 0.200 -1.920 1.00 42.23 C ATOM 604 CD1 LEU A 42 0.356 0.452 -2.076 1.00 72.40 C ATOM 605 CD2 LEU A 42 2.482 -0.023 -3.294 1.00 32.15 C ATOM 0 H LEU A 42 3.265 3.859 -0.052 1.00 51.34 H new ATOM 0 HA LEU A 42 2.809 2.671 -2.719 1.00 74.52 H new ATOM 0 HB2 LEU A 42 3.634 0.954 -0.983 1.00 12.44 H new ATOM 0 HB3 LEU A 42 2.160 1.291 -0.097 1.00 12.44 H new ATOM 0 HG LEU A 42 1.970 -0.707 -1.326 1.00 42.23 H new ATOM 0 HD11 LEU A 42 -0.087 -0.348 -2.669 1.00 72.40 H new ATOM 0 HD12 LEU A 42 -0.113 0.477 -1.092 1.00 72.40 H new ATOM 0 HD13 LEU A 42 0.198 1.407 -2.578 1.00 72.40 H new ATOM 0 HD21 LEU A 42 1.919 -0.787 -3.831 1.00 32.15 H new ATOM 0 HD22 LEU A 42 2.460 0.909 -3.859 1.00 32.15 H new ATOM 0 HD23 LEU A 42 3.515 -0.350 -3.174 1.00 32.15 H new ATOM 616 N VAL A 43 0.652 3.950 -2.511 1.00 11.13 N ATOM 617 CA VAL A 43 -0.635 4.640 -2.425 1.00 21.13 C ATOM 618 C VAL A 43 -1.485 4.336 -3.674 1.00 4.25 C ATOM 619 O VAL A 43 -0.968 4.164 -4.784 1.00 62.51 O ATOM 620 CB VAL A 43 -0.388 6.159 -2.226 1.00 32.13 C ATOM 621 CG1 VAL A 43 -1.676 6.902 -1.838 1.00 53.45 C ATOM 622 CG2 VAL A 43 0.697 6.484 -1.182 1.00 22.54 C ATOM 0 H VAL A 43 1.066 3.959 -3.443 1.00 11.13 H new ATOM 0 HA VAL A 43 -1.200 4.280 -1.565 1.00 21.13 H new ATOM 0 HB VAL A 43 -0.033 6.503 -3.197 1.00 32.13 H new ATOM 0 HG11 VAL A 43 -1.459 7.962 -1.708 1.00 53.45 H new ATOM 0 HG12 VAL A 43 -2.419 6.777 -2.625 1.00 53.45 H new ATOM 0 HG13 VAL A 43 -2.064 6.494 -0.905 1.00 53.45 H new ATOM 0 HG21 VAL A 43 0.811 7.565 -1.100 1.00 22.54 H new ATOM 0 HG22 VAL A 43 0.405 6.076 -0.214 1.00 22.54 H new ATOM 0 HG23 VAL A 43 1.644 6.042 -1.492 1.00 22.54 H new ATOM 632 N GLY A 44 -2.809 4.303 -3.517 1.00 25.13 N ATOM 633 CA GLY A 44 -3.752 4.390 -4.630 1.00 74.24 C ATOM 634 C GLY A 44 -5.152 3.917 -4.273 1.00 53.13 C ATOM 635 O GLY A 44 -5.856 3.383 -5.134 1.00 73.43 O ATOM 0 H GLY A 44 -3.259 4.214 -2.606 1.00 25.13 H new ATOM 0 HA2 GLY A 44 -3.802 5.423 -4.974 1.00 74.24 H new ATOM 0 HA3 GLY A 44 -3.376 3.795 -5.462 1.00 74.24 H new ATOM 639 N GLY A 45 -5.556 4.078 -3.011 1.00 43.11 N ATOM 640 CA GLY A 45 -6.725 3.440 -2.469 1.00 13.43 C ATOM 641 C GLY A 45 -6.718 1.939 -2.699 1.00 74.52 C ATOM 642 O GLY A 45 -5.697 1.342 -3.054 1.00 13.35 O ATOM 0 H GLY A 45 -5.063 4.667 -2.339 1.00 43.11 H new ATOM 0 HA2 GLY A 45 -6.784 3.642 -1.399 1.00 13.43 H new ATOM 0 HA3 GLY A 45 -7.616 3.871 -2.924 1.00 13.43 H new ATOM 646 N VAL A 46 -7.856 1.314 -2.431 1.00 73.24 N ATOM 647 CA VAL A 46 -8.089 -0.108 -2.600 1.00 42.02 C ATOM 648 C VAL A 46 -9.588 -0.346 -2.484 1.00 4.43 C ATOM 649 O VAL A 46 -10.232 0.318 -1.671 1.00 44.02 O ATOM 650 CB VAL A 46 -7.279 -0.867 -1.534 1.00 4.35 C ATOM 651 CG1 VAL A 46 -7.590 -0.438 -0.104 1.00 63.14 C ATOM 652 CG2 VAL A 46 -7.417 -2.379 -1.653 1.00 11.22 C ATOM 0 H VAL A 46 -8.675 1.808 -2.075 1.00 73.24 H new ATOM 0 HA VAL A 46 -7.761 -0.472 -3.574 1.00 42.02 H new ATOM 0 HB VAL A 46 -6.245 -0.592 -1.744 1.00 4.35 H new ATOM 0 HG11 VAL A 46 -6.981 -1.017 0.590 1.00 63.14 H new ATOM 0 HG12 VAL A 46 -7.367 0.622 0.014 1.00 63.14 H new ATOM 0 HG13 VAL A 46 -8.645 -0.612 0.107 1.00 63.14 H new ATOM 0 HG21 VAL A 46 -6.824 -2.861 -0.876 1.00 11.22 H new ATOM 0 HG22 VAL A 46 -8.464 -2.659 -1.537 1.00 11.22 H new ATOM 0 HG23 VAL A 46 -7.062 -2.701 -2.632 1.00 11.22 H new ATOM 662 N ILE A 47 -10.139 -1.260 -3.282 1.00 52.14 N ATOM 663 CA ILE A 47 -11.577 -1.442 -3.455 1.00 14.41 C ATOM 664 C ILE A 47 -11.890 -2.869 -3.034 1.00 60.43 C ATOM 665 O ILE A 47 -11.320 -3.810 -3.587 1.00 72.21 O ATOM 666 CB ILE A 47 -11.969 -1.167 -4.923 1.00 71.54 C ATOM 667 CG1 ILE A 47 -11.612 0.272 -5.356 1.00 60.52 C ATOM 668 CG2 ILE A 47 -13.467 -1.410 -5.184 1.00 32.51 C ATOM 669 CD1 ILE A 47 -11.175 0.358 -6.817 1.00 12.23 C ATOM 0 H ILE A 47 -9.583 -1.909 -3.839 1.00 52.14 H new ATOM 0 HA ILE A 47 -12.153 -0.745 -2.846 1.00 14.41 H new ATOM 0 HB ILE A 47 -11.390 -1.874 -5.517 1.00 71.54 H new ATOM 0 HG12 ILE A 47 -12.476 0.918 -5.201 1.00 60.52 H new ATOM 0 HG13 ILE A 47 -10.812 0.651 -4.719 1.00 60.52 H new ATOM 0 HG21 ILE A 47 -13.692 -1.203 -6.230 1.00 32.51 H new ATOM 0 HG22 ILE A 47 -13.712 -2.448 -4.959 1.00 32.51 H new ATOM 0 HG23 ILE A 47 -14.059 -0.751 -4.548 1.00 32.51 H new ATOM 0 HD11 ILE A 47 -10.937 1.392 -7.065 1.00 12.23 H new ATOM 0 HD12 ILE A 47 -10.293 -0.264 -6.970 1.00 12.23 H new ATOM 0 HD13 ILE A 47 -11.983 0.008 -7.460 1.00 12.23 H new ATOM 680 N PHE A 48 -12.749 -3.028 -2.033 1.00 51.42 N ATOM 681 CA PHE A 48 -13.216 -4.327 -1.552 1.00 20.45 C ATOM 682 C PHE A 48 -14.232 -4.965 -2.493 1.00 51.01 C ATOM 683 O PHE A 48 -14.924 -4.276 -3.241 1.00 62.24 O ATOM 684 CB PHE A 48 -13.854 -4.180 -0.163 1.00 35.21 C ATOM 685 CG PHE A 48 -12.955 -4.519 1.004 1.00 21.42 C ATOM 686 CD1 PHE A 48 -11.564 -4.292 0.953 1.00 55.04 C ATOM 687 CD2 PHE A 48 -13.528 -5.090 2.155 1.00 73.00 C ATOM 688 CE1 PHE A 48 -10.753 -4.680 2.028 1.00 22.44 C ATOM 689 CE2 PHE A 48 -12.723 -5.416 3.255 1.00 54.23 C ATOM 690 CZ PHE A 48 -11.332 -5.239 3.179 1.00 15.11 C ATOM 0 H PHE A 48 -13.150 -2.242 -1.521 1.00 51.42 H new ATOM 0 HA PHE A 48 -12.342 -4.976 -1.504 1.00 20.45 H new ATOM 0 HB2 PHE A 48 -14.199 -3.152 -0.047 1.00 35.21 H new ATOM 0 HB3 PHE A 48 -14.736 -4.819 -0.118 1.00 35.21 H new ATOM 0 HD1 PHE A 48 -11.124 -3.820 0.087 1.00 55.04 H new ATOM 0 HD2 PHE A 48 -14.591 -5.278 2.191 1.00 73.00 H new ATOM 0 HE1 PHE A 48 -9.682 -4.549 1.971 1.00 22.44 H new ATOM 0 HE2 PHE A 48 -13.171 -5.802 4.159 1.00 54.23 H new ATOM 0 HZ PHE A 48 -10.706 -5.534 4.008 1.00 15.11 H new ATOM 699 N GLU A 49 -14.384 -6.279 -2.352 1.00 60.34 N ATOM 700 CA GLU A 49 -15.387 -7.123 -2.997 1.00 55.33 C ATOM 701 C GLU A 49 -16.812 -6.725 -2.598 1.00 41.12 C ATOM 702 O GLU A 49 -17.722 -6.760 -3.428 1.00 13.14 O ATOM 703 CB GLU A 49 -15.063 -8.581 -2.643 1.00 14.34 C ATOM 704 CG GLU A 49 -14.416 -9.345 -3.804 1.00 23.41 C ATOM 705 CD GLU A 49 -15.471 -10.199 -4.492 1.00 31.34 C ATOM 706 OE1 GLU A 49 -16.238 -9.648 -5.311 1.00 0.32 O ATOM 707 OE2 GLU A 49 -15.600 -11.387 -4.119 1.00 11.02 O ATOM 0 H GLU A 49 -13.769 -6.819 -1.743 1.00 60.34 H new ATOM 0 HA GLU A 49 -15.350 -6.993 -4.079 1.00 55.33 H new ATOM 0 HB2 GLU A 49 -14.393 -8.601 -1.783 1.00 14.34 H new ATOM 0 HB3 GLU A 49 -15.980 -9.090 -2.345 1.00 14.34 H new ATOM 0 HG2 GLU A 49 -13.977 -8.645 -4.515 1.00 23.41 H new ATOM 0 HG3 GLU A 49 -13.606 -9.974 -3.434 1.00 23.41 H new ATOM 712 N ASP A 50 -16.994 -6.258 -1.362 1.00 13.11 N ATOM 713 CA ASP A 50 -18.251 -5.696 -0.850 1.00 14.05 C ATOM 714 C ASP A 50 -18.547 -4.305 -1.435 1.00 53.12 C ATOM 715 O ASP A 50 -19.586 -3.716 -1.131 1.00 31.21 O ATOM 716 CB ASP A 50 -18.192 -5.604 0.683 1.00 75.43 C ATOM 717 CG ASP A 50 -18.551 -6.918 1.366 1.00 64.23 C ATOM 718 OD1 ASP A 50 -17.623 -7.713 1.633 1.00 35.34 O ATOM 719 OD2 ASP A 50 -19.730 -7.124 1.724 1.00 32.13 O ATOM 0 H ASP A 50 -16.249 -6.259 -0.665 1.00 13.11 H new ATOM 0 HA ASP A 50 -19.056 -6.363 -1.158 1.00 14.05 H new ATOM 0 HB2 ASP A 50 -17.189 -5.304 0.986 1.00 75.43 H new ATOM 0 HB3 ASP A 50 -18.874 -4.825 1.023 1.00 75.43 H new ATOM 723 N GLY A 51 -17.633 -3.750 -2.241 1.00 20.14 N ATOM 724 CA GLY A 51 -17.621 -2.354 -2.650 1.00 62.54 C ATOM 725 C GLY A 51 -17.377 -1.484 -1.429 1.00 11.03 C ATOM 726 O GLY A 51 -18.304 -0.926 -0.841 1.00 3.44 O ATOM 0 H GLY A 51 -16.859 -4.285 -2.635 1.00 20.14 H new ATOM 0 HA2 GLY A 51 -16.842 -2.186 -3.394 1.00 62.54 H new ATOM 0 HA3 GLY A 51 -18.570 -2.090 -3.117 1.00 62.54 H new ATOM 730 N ARG A 52 -16.123 -1.427 -0.982 1.00 1.31 N ATOM 731 CA ARG A 52 -15.712 -0.563 0.119 1.00 40.20 C ATOM 732 C ARG A 52 -14.348 -0.009 -0.282 1.00 3.43 C ATOM 733 O ARG A 52 -13.364 -0.747 -0.248 1.00 23.21 O ATOM 734 CB ARG A 52 -15.715 -1.277 1.491 1.00 73.32 C ATOM 735 CG ARG A 52 -16.864 -2.266 1.735 1.00 2.25 C ATOM 736 CD ARG A 52 -16.665 -3.117 3.003 1.00 54.14 C ATOM 737 NE ARG A 52 -16.983 -2.383 4.233 1.00 52.12 N ATOM 738 CZ ARG A 52 -17.282 -2.923 5.421 1.00 52.52 C ATOM 739 NH1 ARG A 52 -17.111 -4.214 5.686 1.00 32.13 N ATOM 740 NH2 ARG A 52 -17.789 -2.140 6.361 1.00 52.54 N ATOM 0 H ARG A 52 -15.363 -1.981 -1.376 1.00 1.31 H new ATOM 0 HA ARG A 52 -16.426 0.246 0.272 1.00 40.20 H new ATOM 0 HB2 ARG A 52 -14.772 -1.813 1.601 1.00 73.32 H new ATOM 0 HB3 ARG A 52 -15.744 -0.518 2.273 1.00 73.32 H new ATOM 0 HG2 ARG A 52 -17.800 -1.714 1.818 1.00 2.25 H new ATOM 0 HG3 ARG A 52 -16.958 -2.926 0.872 1.00 2.25 H new ATOM 0 HD2 ARG A 52 -17.294 -4.005 2.942 1.00 54.14 H new ATOM 0 HD3 ARG A 52 -15.631 -3.461 3.047 1.00 54.14 H new ATOM 0 HE ARG A 52 -16.976 -1.365 4.178 1.00 52.12 H new ATOM 0 HH11 ARG A 52 -16.738 -4.837 4.969 1.00 32.13 H new ATOM 0 HH12 ARG A 52 -17.353 -4.582 6.606 1.00 32.13 H new ATOM 0 HH21 ARG A 52 -17.943 -1.150 6.171 1.00 52.54 H new ATOM 0 HH22 ARG A 52 -18.025 -2.527 7.275 1.00 52.54 H new ATOM 751 N HIS A 53 -14.297 1.213 -0.805 1.00 35.14 N ATOM 752 CA HIS A 53 -13.068 1.847 -1.275 1.00 1.22 C ATOM 753 C HIS A 53 -12.505 2.757 -0.183 1.00 65.40 C ATOM 754 O HIS A 53 -13.223 3.633 0.309 1.00 62.13 O ATOM 755 CB HIS A 53 -13.337 2.612 -2.576 1.00 74.41 C ATOM 756 CG HIS A 53 -12.142 3.121 -3.359 1.00 64.12 C ATOM 757 ND1 HIS A 53 -10.802 3.065 -3.064 1.00 22.43 N flip ATOM 758 CD2 HIS A 53 -12.249 3.722 -4.588 1.00 24.24 C flip ATOM 759 CE1 HIS A 53 -10.092 3.656 -4.116 1.00 74.41 C flip ATOM 760 NE2 HIS A 53 -11.018 4.022 -5.023 1.00 20.31 N flip ATOM 0 H HIS A 53 -15.123 1.801 -0.916 1.00 35.14 H new ATOM 0 HA HIS A 53 -12.319 1.085 -1.491 1.00 1.22 H new ATOM 0 HB2 HIS A 53 -13.915 1.962 -3.233 1.00 74.41 H new ATOM 0 HB3 HIS A 53 -13.969 3.467 -2.337 1.00 74.41 H new ATOM 0 HD2 HIS A 53 -13.170 3.920 -5.116 1.00 24.24 H new ATOM 0 HE1 HIS A 53 -9.023 3.791 -4.186 1.00 74.41 H new ATOM 0 HE2 HIS A 53 -10.811 4.466 -5.917 1.00 20.31 H new ATOM 767 N TYR A 54 -11.226 2.566 0.163 1.00 51.13 N ATOM 768 CA TYR A 54 -10.498 3.307 1.193 1.00 54.00 C ATOM 769 C TYR A 54 -9.168 3.817 0.643 1.00 12.25 C ATOM 770 O TYR A 54 -8.521 3.105 -0.119 1.00 42.41 O ATOM 771 CB TYR A 54 -10.306 2.375 2.403 1.00 64.10 C ATOM 772 CG TYR A 54 -11.632 2.107 3.072 1.00 74.24 C ATOM 773 CD1 TYR A 54 -12.337 3.195 3.609 1.00 65.02 C ATOM 774 CD2 TYR A 54 -12.245 0.844 2.994 1.00 54.13 C ATOM 775 CE1 TYR A 54 -13.701 3.074 3.900 1.00 13.33 C ATOM 776 CE2 TYR A 54 -13.594 0.704 3.363 1.00 1.41 C ATOM 777 CZ TYR A 54 -14.354 1.847 3.707 1.00 1.11 C ATOM 778 OH TYR A 54 -15.712 1.819 3.770 1.00 25.21 O ATOM 0 H TYR A 54 -10.647 1.858 -0.289 1.00 51.13 H new ATOM 0 HA TYR A 54 -11.061 4.186 1.507 1.00 54.00 H new ATOM 0 HB2 TYR A 54 -9.857 1.436 2.080 1.00 64.10 H new ATOM 0 HB3 TYR A 54 -9.617 2.829 3.115 1.00 64.10 H new ATOM 0 HD1 TYR A 54 -11.826 4.128 3.798 1.00 65.02 H new ATOM 0 HD2 TYR A 54 -11.683 -0.013 2.653 1.00 54.13 H new ATOM 0 HE1 TYR A 54 -14.251 3.925 4.273 1.00 13.33 H new ATOM 0 HE2 TYR A 54 -14.050 -0.275 3.384 1.00 1.41 H new ATOM 0 HH TYR A 54 -16.073 2.657 3.412 1.00 25.21 H new ATOM 787 N THR A 55 -8.738 5.020 1.037 1.00 12.31 N ATOM 788 CA THR A 55 -7.579 5.764 0.494 1.00 42.44 C ATOM 789 C THR A 55 -6.287 5.337 1.192 1.00 54.22 C ATOM 790 O THR A 55 -5.567 6.146 1.784 1.00 54.11 O ATOM 791 CB THR A 55 -7.800 7.289 0.620 1.00 32.15 C ATOM 792 OG1 THR A 55 -8.200 7.622 1.938 1.00 5.23 O ATOM 793 CG2 THR A 55 -8.881 7.790 -0.331 1.00 41.42 C ATOM 0 H THR A 55 -9.208 5.534 1.782 1.00 12.31 H new ATOM 0 HA THR A 55 -7.484 5.524 -0.565 1.00 42.44 H new ATOM 0 HB THR A 55 -6.851 7.762 0.369 1.00 32.15 H new ATOM 0 HG1 THR A 55 -8.335 8.590 2.004 1.00 5.23 H new ATOM 0 HG21 THR A 55 -9.003 8.866 -0.209 1.00 41.42 H new ATOM 0 HG22 THR A 55 -8.591 7.572 -1.359 1.00 41.42 H new ATOM 0 HG23 THR A 55 -9.823 7.290 -0.106 1.00 41.42 H new ATOM 801 N PHE A 56 -6.011 4.037 1.117 1.00 41.04 N ATOM 802 CA PHE A 56 -4.792 3.423 1.601 1.00 2.05 C ATOM 803 C PHE A 56 -3.571 4.198 1.116 1.00 64.53 C ATOM 804 O PHE A 56 -3.265 4.252 -0.082 1.00 43.13 O ATOM 805 CB PHE A 56 -4.762 1.939 1.204 1.00 11.41 C ATOM 806 CG PHE A 56 -4.926 0.984 2.371 1.00 61.31 C ATOM 807 CD1 PHE A 56 -6.063 1.032 3.199 1.00 71.22 C ATOM 808 CD2 PHE A 56 -3.922 0.038 2.634 1.00 72.54 C ATOM 809 CE1 PHE A 56 -6.186 0.132 4.273 1.00 31.22 C ATOM 810 CE2 PHE A 56 -4.062 -0.890 3.682 1.00 4.24 C ATOM 811 CZ PHE A 56 -5.197 -0.838 4.509 1.00 64.03 C ATOM 0 H PHE A 56 -6.657 3.365 0.702 1.00 41.04 H new ATOM 0 HA PHE A 56 -4.766 3.463 2.690 1.00 2.05 H new ATOM 0 HB2 PHE A 56 -5.555 1.751 0.480 1.00 11.41 H new ATOM 0 HB3 PHE A 56 -3.817 1.726 0.704 1.00 11.41 H new ATOM 0 HD1 PHE A 56 -6.840 1.758 3.010 1.00 71.22 H new ATOM 0 HD2 PHE A 56 -3.031 0.023 2.024 1.00 72.54 H new ATOM 0 HE1 PHE A 56 -7.048 0.187 4.922 1.00 31.22 H new ATOM 0 HE2 PHE A 56 -3.301 -1.638 3.850 1.00 4.24 H new ATOM 0 HZ PHE A 56 -5.309 -1.540 5.322 1.00 64.03 H new ATOM 820 N VAL A 57 -2.902 4.801 2.091 1.00 31.21 N ATOM 821 CA VAL A 57 -1.601 5.417 2.012 1.00 70.50 C ATOM 822 C VAL A 57 -0.767 4.671 3.037 1.00 34.33 C ATOM 823 O VAL A 57 -1.175 4.532 4.189 1.00 12.33 O ATOM 824 CB VAL A 57 -1.705 6.935 2.264 1.00 53.14 C ATOM 825 CG1 VAL A 57 -2.467 7.327 3.536 1.00 1.03 C ATOM 826 CG2 VAL A 57 -0.326 7.610 2.322 1.00 45.34 C ATOM 0 H VAL A 57 -3.295 4.873 3.030 1.00 31.21 H new ATOM 0 HA VAL A 57 -1.138 5.345 1.028 1.00 70.50 H new ATOM 0 HB VAL A 57 -2.276 7.288 1.405 1.00 53.14 H new ATOM 0 HG11 VAL A 57 -2.487 8.413 3.628 1.00 1.03 H new ATOM 0 HG12 VAL A 57 -3.488 6.948 3.480 1.00 1.03 H new ATOM 0 HG13 VAL A 57 -1.968 6.899 4.405 1.00 1.03 H new ATOM 0 HG21 VAL A 57 -0.451 8.678 2.501 1.00 45.34 H new ATOM 0 HG22 VAL A 57 0.260 7.172 3.131 1.00 45.34 H new ATOM 0 HG23 VAL A 57 0.193 7.459 1.375 1.00 45.34 H new ATOM 836 N TYR A 58 0.362 4.130 2.597 1.00 11.43 N ATOM 837 CA TYR A 58 1.408 3.655 3.480 1.00 2.31 C ATOM 838 C TYR A 58 2.566 4.623 3.325 1.00 61.50 C ATOM 839 O TYR A 58 2.905 4.998 2.198 1.00 72.51 O ATOM 840 CB TYR A 58 1.809 2.235 3.102 1.00 74.40 C ATOM 841 CG TYR A 58 2.800 1.610 4.059 1.00 14.03 C ATOM 842 CD1 TYR A 58 2.394 1.248 5.357 1.00 52.04 C ATOM 843 CD2 TYR A 58 4.123 1.375 3.652 1.00 32.45 C ATOM 844 CE1 TYR A 58 3.277 0.586 6.225 1.00 5.22 C ATOM 845 CE2 TYR A 58 4.989 0.651 4.486 1.00 41.22 C ATOM 846 CZ TYR A 58 4.572 0.238 5.767 1.00 31.41 C ATOM 847 OH TYR A 58 5.443 -0.503 6.507 1.00 74.33 O ATOM 0 H TYR A 58 0.575 4.010 1.607 1.00 11.43 H new ATOM 0 HA TYR A 58 1.078 3.619 4.518 1.00 2.31 H new ATOM 0 HB2 TYR A 58 0.915 1.613 3.061 1.00 74.40 H new ATOM 0 HB3 TYR A 58 2.239 2.242 2.100 1.00 74.40 H new ATOM 0 HD1 TYR A 58 1.393 1.482 5.689 1.00 52.04 H new ATOM 0 HD2 TYR A 58 4.473 1.750 2.701 1.00 32.45 H new ATOM 0 HE1 TYR A 58 2.972 0.344 7.232 1.00 5.22 H new ATOM 0 HE2 TYR A 58 5.984 0.408 4.143 1.00 41.22 H new ATOM 0 HH TYR A 58 6.275 -0.628 6.005 1.00 74.33 H new ATOM 856 N GLU A 59 3.133 5.069 4.436 1.00 4.23 N ATOM 857 CA GLU A 59 4.100 6.151 4.480 1.00 50.02 C ATOM 858 C GLU A 59 5.191 5.765 5.471 1.00 73.55 C ATOM 859 O GLU A 59 5.068 6.004 6.671 1.00 44.32 O ATOM 860 CB GLU A 59 3.382 7.479 4.782 1.00 1.02 C ATOM 861 CG GLU A 59 2.647 7.565 6.128 1.00 65.22 C ATOM 862 CD GLU A 59 1.568 8.645 6.074 1.00 34.10 C ATOM 863 OE1 GLU A 59 1.956 9.835 5.980 1.00 72.45 O ATOM 864 OE2 GLU A 59 0.355 8.343 6.036 1.00 4.40 O ATOM 0 H GLU A 59 2.927 4.677 5.355 1.00 4.23 H new ATOM 0 HA GLU A 59 4.590 6.311 3.520 1.00 50.02 H new ATOM 0 HB2 GLU A 59 4.118 8.282 4.742 1.00 1.02 H new ATOM 0 HB3 GLU A 59 2.661 7.667 3.986 1.00 1.02 H new ATOM 0 HG2 GLU A 59 2.196 6.602 6.366 1.00 65.22 H new ATOM 0 HG3 GLU A 59 3.357 7.790 6.924 1.00 65.22 H new ATOM 869 N ASN A 60 6.243 5.113 4.968 1.00 1.34 N ATOM 870 CA ASN A 60 7.405 4.575 5.684 1.00 51.12 C ATOM 871 C ASN A 60 7.089 3.399 6.601 1.00 22.11 C ATOM 872 O ASN A 60 7.865 2.446 6.669 1.00 44.40 O ATOM 873 CB ASN A 60 8.111 5.636 6.538 1.00 74.31 C ATOM 874 CG ASN A 60 9.533 5.177 6.806 1.00 54.44 C ATOM 875 OD1 ASN A 60 9.830 4.714 8.005 1.00 5.34 O flip ATOM 876 ND2 ASN A 60 10.373 5.216 5.916 1.00 24.51 N flip ATOM 0 H ASN A 60 6.310 4.933 3.966 1.00 1.34 H new ATOM 0 HA ASN A 60 8.053 4.230 4.878 1.00 51.12 H new ATOM 0 HB2 ASN A 60 8.115 6.596 6.021 1.00 74.31 H new ATOM 0 HB3 ASN A 60 7.577 5.782 7.477 1.00 74.31 H new ATOM 0 HD21 ASN A 60 10.124 5.578 4.995 1.00 24.51 H new ATOM 0 HD22 ASN A 60 11.322 4.887 6.095 1.00 24.51 H new ATOM 882 N GLU A 61 6.003 3.523 7.360 1.00 21.41 N ATOM 883 CA GLU A 61 5.507 2.548 8.306 1.00 12.55 C ATOM 884 C GLU A 61 4.096 2.880 8.798 1.00 65.12 C ATOM 885 O GLU A 61 3.405 1.978 9.273 1.00 11.55 O ATOM 886 CB GLU A 61 6.454 2.346 9.487 1.00 50.20 C ATOM 887 CG GLU A 61 6.920 3.592 10.220 1.00 10.33 C ATOM 888 CD GLU A 61 7.633 3.203 11.521 1.00 33.41 C ATOM 889 OE1 GLU A 61 8.413 2.219 11.526 1.00 32.01 O ATOM 890 OE2 GLU A 61 7.399 3.859 12.561 1.00 30.31 O ATOM 0 H GLU A 61 5.418 4.358 7.323 1.00 21.41 H new ATOM 0 HA GLU A 61 5.456 1.606 7.759 1.00 12.55 H new ATOM 0 HB2 GLU A 61 5.962 1.693 10.208 1.00 50.20 H new ATOM 0 HB3 GLU A 61 7.336 1.815 9.127 1.00 50.20 H new ATOM 0 HG2 GLU A 61 7.594 4.166 9.585 1.00 10.33 H new ATOM 0 HG3 GLU A 61 6.067 4.233 10.442 1.00 10.33 H new ATOM 895 N ASP A 62 3.650 4.136 8.699 1.00 74.33 N ATOM 896 CA ASP A 62 2.292 4.512 9.084 1.00 1.53 C ATOM 897 C ASP A 62 1.339 4.106 7.959 1.00 71.14 C ATOM 898 O ASP A 62 1.730 4.054 6.789 1.00 3.34 O ATOM 899 CB ASP A 62 2.202 6.016 9.402 1.00 5.31 C ATOM 900 CG ASP A 62 2.690 6.343 10.815 1.00 51.41 C ATOM 901 OD1 ASP A 62 3.910 6.223 11.081 1.00 5.34 O ATOM 902 OD2 ASP A 62 1.870 6.692 11.694 1.00 72.12 O ATOM 0 H ASP A 62 4.216 4.911 8.353 1.00 74.33 H new ATOM 0 HA ASP A 62 2.006 3.989 9.997 1.00 1.53 H new ATOM 0 HB2 ASP A 62 2.795 6.574 8.677 1.00 5.31 H new ATOM 0 HB3 ASP A 62 1.169 6.347 9.291 1.00 5.31 H new ATOM 906 N LEU A 63 0.089 3.804 8.315 1.00 34.12 N ATOM 907 CA LEU A 63 -1.002 3.422 7.419 1.00 24.25 C ATOM 908 C LEU A 63 -2.268 4.193 7.802 1.00 4.53 C ATOM 909 O LEU A 63 -2.663 4.153 8.969 1.00 70.04 O ATOM 910 CB LEU A 63 -1.230 1.906 7.547 1.00 23.21 C ATOM 911 CG LEU A 63 -2.513 1.389 6.873 1.00 34.01 C ATOM 912 CD1 LEU A 63 -2.551 1.691 5.373 1.00 21.01 C ATOM 913 CD2 LEU A 63 -2.613 -0.124 7.088 1.00 33.35 C ATOM 0 H LEU A 63 -0.205 3.821 9.292 1.00 34.12 H new ATOM 0 HA LEU A 63 -0.752 3.663 6.386 1.00 24.25 H new ATOM 0 HB2 LEU A 63 -0.375 1.386 7.116 1.00 23.21 H new ATOM 0 HB3 LEU A 63 -1.261 1.645 8.605 1.00 23.21 H new ATOM 0 HG LEU A 63 -3.358 1.905 7.329 1.00 34.01 H new ATOM 0 HD11 LEU A 63 -3.477 1.305 4.947 1.00 21.01 H new ATOM 0 HD12 LEU A 63 -2.502 2.769 5.217 1.00 21.01 H new ATOM 0 HD13 LEU A 63 -1.701 1.215 4.884 1.00 21.01 H new ATOM 0 HD21 LEU A 63 -3.520 -0.500 6.614 1.00 33.35 H new ATOM 0 HD22 LEU A 63 -1.744 -0.612 6.647 1.00 33.35 H new ATOM 0 HD23 LEU A 63 -2.647 -0.338 8.156 1.00 33.35 H new ATOM 924 N VAL A 64 -2.927 4.858 6.844 1.00 22.11 N ATOM 925 CA VAL A 64 -4.133 5.662 7.084 1.00 50.44 C ATOM 926 C VAL A 64 -5.138 5.470 5.929 1.00 54.20 C ATOM 927 O VAL A 64 -4.744 5.090 4.822 1.00 71.23 O ATOM 928 CB VAL A 64 -3.723 7.149 7.255 1.00 13.25 C ATOM 929 CG1 VAL A 64 -4.867 8.017 7.806 1.00 70.34 C ATOM 930 CG2 VAL A 64 -2.492 7.337 8.169 1.00 12.20 C ATOM 0 H VAL A 64 -2.634 4.853 5.867 1.00 22.11 H new ATOM 0 HA VAL A 64 -4.628 5.335 7.999 1.00 50.44 H new ATOM 0 HB VAL A 64 -3.470 7.476 6.247 1.00 13.25 H new ATOM 0 HG11 VAL A 64 -4.526 9.047 7.906 1.00 70.34 H new ATOM 0 HG12 VAL A 64 -5.714 7.980 7.121 1.00 70.34 H new ATOM 0 HG13 VAL A 64 -5.173 7.640 8.782 1.00 70.34 H new ATOM 0 HG21 VAL A 64 -2.256 8.398 8.248 1.00 12.20 H new ATOM 0 HG22 VAL A 64 -2.710 6.939 9.160 1.00 12.20 H new ATOM 0 HG23 VAL A 64 -1.639 6.807 7.745 1.00 12.20 H new ATOM 940 N TYR A 65 -6.424 5.757 6.178 1.00 14.15 N ATOM 941 CA TYR A 65 -7.543 5.843 5.234 1.00 4.45 C ATOM 942 C TYR A 65 -8.759 6.463 5.957 1.00 64.11 C ATOM 943 O TYR A 65 -8.670 6.752 7.151 1.00 12.14 O ATOM 944 CB TYR A 65 -7.902 4.446 4.719 1.00 62.02 C ATOM 945 CG TYR A 65 -8.218 3.450 5.820 1.00 62.41 C ATOM 946 CD1 TYR A 65 -9.472 3.466 6.466 1.00 54.44 C ATOM 947 CD2 TYR A 65 -7.219 2.554 6.245 1.00 43.30 C ATOM 948 CE1 TYR A 65 -9.728 2.570 7.524 1.00 42.13 C ATOM 949 CE2 TYR A 65 -7.473 1.650 7.289 1.00 54.23 C ATOM 950 CZ TYR A 65 -8.728 1.653 7.933 1.00 14.33 C ATOM 951 OH TYR A 65 -8.943 0.779 8.954 1.00 73.00 O ATOM 0 H TYR A 65 -6.733 5.952 7.130 1.00 14.15 H new ATOM 0 HA TYR A 65 -7.260 6.466 4.385 1.00 4.45 H new ATOM 0 HB2 TYR A 65 -8.762 4.524 4.054 1.00 62.02 H new ATOM 0 HB3 TYR A 65 -7.073 4.064 4.123 1.00 62.02 H new ATOM 0 HD1 TYR A 65 -10.234 4.163 6.151 1.00 54.44 H new ATOM 0 HD2 TYR A 65 -6.251 2.562 5.765 1.00 43.30 H new ATOM 0 HE1 TYR A 65 -10.686 2.582 8.023 1.00 42.13 H new ATOM 0 HE2 TYR A 65 -6.708 0.953 7.599 1.00 54.23 H new ATOM 0 HH TYR A 65 -8.143 0.230 9.088 1.00 73.00 H new ATOM 960 N GLU A 66 -9.900 6.623 5.266 1.00 10.41 N ATOM 961 CA GLU A 66 -11.165 7.136 5.803 1.00 30.31 C ATOM 962 C GLU A 66 -12.387 6.518 5.102 1.00 32.41 C ATOM 963 O GLU A 66 -12.953 5.551 5.608 1.00 2.34 O ATOM 964 CB GLU A 66 -11.150 8.670 5.727 1.00 30.11 C ATOM 965 CG GLU A 66 -10.704 9.382 7.010 1.00 70.34 C ATOM 966 CD GLU A 66 -11.795 9.390 8.080 1.00 70.03 C ATOM 967 OE1 GLU A 66 -11.883 8.435 8.890 1.00 13.12 O ATOM 968 OE2 GLU A 66 -12.521 10.403 8.192 1.00 45.33 O ATOM 0 H GLU A 66 -9.965 6.387 4.276 1.00 10.41 H new ATOM 0 HA GLU A 66 -11.258 6.839 6.848 1.00 30.31 H new ATOM 0 HB2 GLU A 66 -10.489 8.971 4.914 1.00 30.11 H new ATOM 0 HB3 GLU A 66 -12.151 9.015 5.468 1.00 30.11 H new ATOM 0 HG2 GLU A 66 -9.815 8.890 7.405 1.00 70.34 H new ATOM 0 HG3 GLU A 66 -10.423 10.408 6.774 1.00 70.34 H new ATOM 973 N GLU A 67 -12.807 7.072 3.966 1.00 74.32 N ATOM 974 CA GLU A 67 -13.666 6.535 2.911 1.00 44.44 C ATOM 975 C GLU A 67 -13.201 7.271 1.635 1.00 34.44 C ATOM 976 O GLU A 67 -12.670 8.385 1.737 1.00 45.32 O ATOM 977 CB GLU A 67 -15.125 6.815 3.310 1.00 11.44 C ATOM 978 CG GLU A 67 -16.203 6.537 2.244 1.00 10.43 C ATOM 979 CD GLU A 67 -16.936 5.197 2.411 1.00 25.05 C ATOM 980 OE1 GLU A 67 -16.301 4.116 2.411 1.00 23.32 O ATOM 981 OE2 GLU A 67 -18.189 5.195 2.461 1.00 21.43 O ATOM 0 H GLU A 67 -12.518 8.023 3.736 1.00 74.32 H new ATOM 0 HA GLU A 67 -13.603 5.459 2.749 1.00 44.44 H new ATOM 0 HB2 GLU A 67 -15.357 6.217 4.191 1.00 11.44 H new ATOM 0 HB3 GLU A 67 -15.201 7.861 3.606 1.00 11.44 H new ATOM 0 HG2 GLU A 67 -16.936 7.343 2.269 1.00 10.43 H new ATOM 0 HG3 GLU A 67 -15.736 6.561 1.259 1.00 10.43 H new ATOM 986 N GLU A 68 -13.222 6.633 0.462 1.00 12.32 N ATOM 987 CA GLU A 68 -12.752 7.256 -0.776 1.00 24.53 C ATOM 988 C GLU A 68 -13.888 8.073 -1.380 1.00 62.34 C ATOM 989 O GLU A 68 -14.895 7.512 -1.817 1.00 34.23 O ATOM 990 CB GLU A 68 -12.181 6.218 -1.759 1.00 41.22 C ATOM 991 CG GLU A 68 -11.135 6.860 -2.695 1.00 42.24 C ATOM 992 CD GLU A 68 -11.485 6.941 -4.186 1.00 2.25 C ATOM 993 OE1 GLU A 68 -12.679 7.051 -4.537 1.00 21.43 O ATOM 994 OE2 GLU A 68 -10.527 6.923 -5.002 1.00 65.13 O ATOM 0 H GLU A 68 -13.562 5.679 0.345 1.00 12.32 H new ATOM 0 HA GLU A 68 -11.924 7.928 -0.551 1.00 24.53 H new ATOM 0 HB2 GLU A 68 -11.724 5.399 -1.204 1.00 41.22 H new ATOM 0 HB3 GLU A 68 -12.990 5.789 -2.351 1.00 41.22 H new ATOM 0 HG2 GLU A 68 -10.938 7.871 -2.339 1.00 42.24 H new ATOM 0 HG3 GLU A 68 -10.205 6.301 -2.596 1.00 42.24 H new