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 142:sc= 1.1 USER MOD Set 1.2: A 33 GLN : amide:sc= 0.934 K(o=2,f=-0.52) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.228 X(o=0.66,f=0.54) USER MOD Set 2.2: A 14 THR OG1 : rot 90:sc= 0.891 USER MOD Single : A 7 MET CE :methyl -145:sc= -0.971 (180deg=-1.51) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0.669 (180deg=0.313) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.199 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -152:sc=-0.00759 (180deg=-0.506) USER MOD Single : A 29 THR OG1 : rot -3:sc= 1.03 USER MOD Single : A 35 TYR OH : rot -2:sc= 1.18 USER MOD Single : A 37 SER OG : rot 180:sc= 0 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= 0.943 K(o=0.94,f=-3.7!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0328 USER MOD Single : A 58 TYR OH : rot -94:sc= 0.245 USER MOD Single : A 60 ASN : amide:sc= -0.301 X(o=-0.3,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 16.642 -0.360 -2.022 1.00 22.44 N ATOM 88 CA MET A 7 15.387 0.097 -1.457 1.00 52.10 C ATOM 89 C MET A 7 14.375 -1.036 -1.483 1.00 30.31 C ATOM 90 O MET A 7 14.545 -2.023 -2.211 1.00 5.31 O ATOM 91 CB MET A 7 14.849 1.319 -2.218 1.00 54.21 C ATOM 92 CG MET A 7 15.892 2.430 -2.382 1.00 62.33 C ATOM 93 SD MET A 7 16.838 2.876 -0.899 1.00 5.35 S ATOM 94 CE MET A 7 15.484 3.103 0.288 1.00 50.14 C ATOM 0 HA MET A 7 15.560 0.401 -0.425 1.00 52.10 H new ATOM 0 HB2 MET A 7 14.504 1.004 -3.203 1.00 54.21 H new ATOM 0 HB3 MET A 7 13.983 1.717 -1.689 1.00 54.21 H new ATOM 0 HG2 MET A 7 16.596 2.126 -3.157 1.00 62.33 H new ATOM 0 HG3 MET A 7 15.385 3.324 -2.745 1.00 62.33 H new ATOM 0 HE1 MET A 7 15.736 3.909 0.977 1.00 50.14 H new ATOM 0 HE2 MET A 7 14.569 3.356 -0.248 1.00 50.14 H new ATOM 0 HE3 MET A 7 15.333 2.180 0.848 1.00 50.14 H new ATOM 102 N LYS A 8 13.295 -0.862 -0.720 1.00 45.23 N ATOM 103 CA LYS A 8 12.151 -1.761 -0.758 1.00 30.33 C ATOM 104 C LYS A 8 11.681 -1.926 -2.199 1.00 5.32 C ATOM 105 O LYS A 8 11.523 -0.942 -2.929 1.00 63.34 O ATOM 106 CB LYS A 8 10.997 -1.317 0.158 1.00 31.24 C ATOM 107 CG LYS A 8 11.257 -1.782 1.595 1.00 11.44 C ATOM 108 CD LYS A 8 10.048 -1.635 2.528 1.00 11.41 C ATOM 109 CE LYS A 8 10.426 -2.087 3.941 1.00 11.51 C ATOM 110 NZ LYS A 8 10.426 -3.561 4.117 1.00 23.24 N ATOM 0 H LYS A 8 13.193 -0.092 -0.059 1.00 45.23 H new ATOM 0 HA LYS A 8 12.480 -2.724 -0.367 1.00 30.33 H new ATOM 0 HB2 LYS A 8 10.898 -0.232 0.131 1.00 31.24 H new ATOM 0 HB3 LYS A 8 10.056 -1.732 -0.202 1.00 31.24 H new ATOM 0 HG2 LYS A 8 11.564 -2.828 1.577 1.00 11.44 H new ATOM 0 HG3 LYS A 8 12.091 -1.212 2.005 1.00 11.44 H new ATOM 0 HD2 LYS A 8 9.714 -0.597 2.545 1.00 11.41 H new ATOM 0 HD3 LYS A 8 9.215 -2.232 2.156 1.00 11.41 H new ATOM 0 HE2 LYS A 8 11.416 -1.701 4.183 1.00 11.51 H new ATOM 0 HE3 LYS A 8 9.729 -1.645 4.653 1.00 11.51 H new ATOM 0 HZ1 LYS A 8 10.488 -3.790 5.130 1.00 23.24 H new ATOM 0 HZ2 LYS A 8 9.548 -3.957 3.726 1.00 23.24 H new ATOM 0 HZ3 LYS A 8 11.242 -3.970 3.619 1.00 23.24 H new ATOM 120 N THR A 9 11.549 -3.169 -2.636 1.00 25.32 N ATOM 121 CA THR A 9 11.054 -3.483 -3.958 1.00 1.15 C ATOM 122 C THR A 9 9.559 -3.173 -4.032 1.00 52.10 C ATOM 123 O THR A 9 8.900 -2.919 -3.015 1.00 63.20 O ATOM 124 CB THR A 9 11.406 -4.945 -4.271 1.00 70.04 C ATOM 125 OG1 THR A 9 11.073 -5.775 -3.174 1.00 52.52 O ATOM 126 CG2 THR A 9 12.911 -5.053 -4.540 1.00 32.04 C ATOM 0 H THR A 9 11.785 -3.989 -2.077 1.00 25.32 H new ATOM 0 HA THR A 9 11.525 -2.867 -4.724 1.00 1.15 H new ATOM 0 HB THR A 9 10.842 -5.266 -5.147 1.00 70.04 H new ATOM 0 HG1 THR A 9 11.300 -6.704 -3.386 1.00 52.52 H new ATOM 0 HG21 THR A 9 13.167 -6.089 -4.763 1.00 32.04 H new ATOM 0 HG22 THR A 9 13.175 -4.423 -5.389 1.00 32.04 H new ATOM 0 HG23 THR A 9 13.463 -4.724 -3.659 1.00 32.04 H new ATOM 134 N GLN A 10 9.009 -3.224 -5.246 1.00 45.42 N ATOM 135 CA GLN A 10 7.574 -3.142 -5.459 1.00 2.21 C ATOM 136 C GLN A 10 6.908 -4.316 -4.730 1.00 43.24 C ATOM 137 O GLN A 10 5.814 -4.149 -4.189 1.00 71.30 O ATOM 138 CB GLN A 10 7.328 -3.157 -6.975 1.00 1.44 C ATOM 139 CG GLN A 10 5.992 -2.573 -7.444 1.00 74.02 C ATOM 140 CD GLN A 10 4.775 -3.378 -7.012 1.00 72.04 C ATOM 141 OE1 GLN A 10 4.754 -4.602 -7.086 1.00 3.45 O ATOM 142 NE2 GLN A 10 3.710 -2.709 -6.607 1.00 10.11 N ATOM 0 H GLN A 10 9.550 -3.323 -6.105 1.00 45.42 H new ATOM 0 HA GLN A 10 7.141 -2.226 -5.057 1.00 2.21 H new ATOM 0 HB2 GLN A 10 8.133 -2.605 -7.459 1.00 1.44 H new ATOM 0 HB3 GLN A 10 7.394 -4.188 -7.324 1.00 1.44 H new ATOM 0 HG2 GLN A 10 5.897 -1.557 -7.060 1.00 74.02 H new ATOM 0 HG3 GLN A 10 6.000 -2.503 -8.532 1.00 74.02 H new ATOM 0 HE21 GLN A 10 3.739 -1.691 -6.549 1.00 10.11 H new ATOM 0 HE22 GLN A 10 2.859 -3.211 -6.352 1.00 10.11 H new ATOM 149 N GLU A 11 7.603 -5.462 -4.680 1.00 32.21 N ATOM 150 CA GLU A 11 7.262 -6.608 -3.857 1.00 44.34 C ATOM 151 C GLU A 11 7.160 -6.211 -2.395 1.00 52.10 C ATOM 152 O GLU A 11 6.066 -6.331 -1.871 1.00 22.43 O ATOM 153 CB GLU A 11 8.266 -7.760 -4.020 1.00 31.23 C ATOM 154 CG GLU A 11 7.853 -8.725 -5.140 1.00 1.23 C ATOM 155 CD GLU A 11 8.238 -10.170 -4.823 1.00 74.10 C ATOM 156 OE1 GLU A 11 9.442 -10.490 -4.698 1.00 22.23 O ATOM 157 OE2 GLU A 11 7.312 -11.013 -4.724 1.00 42.23 O ATOM 0 H GLU A 11 8.446 -5.611 -5.235 1.00 32.21 H new ATOM 0 HA GLU A 11 6.291 -6.965 -4.200 1.00 44.34 H new ATOM 0 HB2 GLU A 11 9.253 -7.353 -4.237 1.00 31.23 H new ATOM 0 HB3 GLU A 11 8.346 -8.307 -3.081 1.00 31.23 H new ATOM 0 HG2 GLU A 11 6.776 -8.662 -5.293 1.00 1.23 H new ATOM 0 HG3 GLU A 11 8.326 -8.420 -6.074 1.00 1.23 H new ATOM 162 N GLU A 12 8.234 -5.754 -1.740 1.00 25.25 N ATOM 163 CA GLU A 12 8.229 -5.467 -0.300 1.00 42.51 C ATOM 164 C GLU A 12 7.038 -4.582 0.086 1.00 5.12 C ATOM 165 O GLU A 12 6.277 -4.917 0.992 1.00 42.20 O ATOM 166 CB GLU A 12 9.547 -4.788 0.116 1.00 42.24 C ATOM 167 CG GLU A 12 10.702 -5.766 0.386 1.00 45.52 C ATOM 168 CD GLU A 12 11.046 -5.808 1.888 1.00 71.34 C ATOM 169 OE1 GLU A 12 10.253 -6.346 2.687 1.00 51.11 O ATOM 170 OE2 GLU A 12 12.023 -5.166 2.353 1.00 14.51 O ATOM 0 H GLU A 12 9.130 -5.573 -2.192 1.00 25.25 H new ATOM 0 HA GLU A 12 8.134 -6.415 0.229 1.00 42.51 H new ATOM 0 HB2 GLU A 12 9.849 -4.095 -0.669 1.00 42.24 H new ATOM 0 HB3 GLU A 12 9.370 -4.196 1.014 1.00 42.24 H new ATOM 0 HG2 GLU A 12 10.427 -6.764 0.044 1.00 45.52 H new ATOM 0 HG3 GLU A 12 11.581 -5.464 -0.184 1.00 45.52 H new ATOM 175 N LEU A 13 6.864 -3.457 -0.613 1.00 74.21 N ATOM 176 CA LEU A 13 5.796 -2.500 -0.327 1.00 2.42 C ATOM 177 C LEU A 13 4.428 -3.162 -0.517 1.00 72.12 C ATOM 178 O LEU A 13 3.542 -3.008 0.322 1.00 51.13 O ATOM 179 CB LEU A 13 5.997 -1.231 -1.193 1.00 50.40 C ATOM 180 CG LEU A 13 7.291 -0.464 -0.834 1.00 1.14 C ATOM 181 CD1 LEU A 13 7.425 0.768 -1.721 1.00 70.03 C ATOM 182 CD2 LEU A 13 7.367 0.006 0.626 1.00 10.11 C ATOM 0 H LEU A 13 7.461 -3.185 -1.394 1.00 74.21 H new ATOM 0 HA LEU A 13 5.835 -2.183 0.715 1.00 2.42 H new ATOM 0 HB2 LEU A 13 6.027 -1.515 -2.245 1.00 50.40 H new ATOM 0 HB3 LEU A 13 5.140 -0.570 -1.066 1.00 50.40 H new ATOM 0 HG LEU A 13 8.099 -1.179 -0.992 1.00 1.14 H new ATOM 0 HD11 LEU A 13 8.338 1.304 -1.463 1.00 70.03 H new ATOM 0 HD12 LEU A 13 7.467 0.461 -2.766 1.00 70.03 H new ATOM 0 HD13 LEU A 13 6.566 1.421 -1.569 1.00 70.03 H new ATOM 0 HD21 LEU A 13 8.306 0.534 0.790 1.00 10.11 H new ATOM 0 HD22 LEU A 13 6.533 0.675 0.837 1.00 10.11 H new ATOM 0 HD23 LEU A 13 7.316 -0.857 1.289 1.00 10.11 H new ATOM 193 N THR A 14 4.242 -3.917 -1.599 1.00 30.21 N ATOM 194 CA THR A 14 3.003 -4.649 -1.845 1.00 62.21 C ATOM 195 C THR A 14 2.767 -5.737 -0.795 1.00 30.43 C ATOM 196 O THR A 14 1.638 -5.855 -0.330 1.00 51.31 O ATOM 197 CB THR A 14 3.020 -5.222 -3.271 1.00 24.34 C ATOM 198 OG1 THR A 14 3.038 -4.136 -4.175 1.00 4.12 O ATOM 199 CG2 THR A 14 1.824 -6.118 -3.608 1.00 64.04 C ATOM 0 H THR A 14 4.945 -4.038 -2.328 1.00 30.21 H new ATOM 0 HA THR A 14 2.165 -3.957 -1.758 1.00 62.21 H new ATOM 0 HB THR A 14 3.905 -5.854 -3.348 1.00 24.34 H new ATOM 0 HG1 THR A 14 3.966 -3.886 -4.368 1.00 4.12 H new ATOM 0 HG21 THR A 14 1.917 -6.479 -4.632 1.00 64.04 H new ATOM 0 HG22 THR A 14 1.802 -6.967 -2.925 1.00 64.04 H new ATOM 0 HG23 THR A 14 0.901 -5.547 -3.507 1.00 64.04 H new ATOM 207 N GLU A 15 3.777 -6.526 -0.424 1.00 2.44 N ATOM 208 CA GLU A 15 3.682 -7.610 0.546 1.00 24.42 C ATOM 209 C GLU A 15 3.193 -7.038 1.873 1.00 52.41 C ATOM 210 O GLU A 15 2.253 -7.584 2.435 1.00 70.02 O ATOM 211 CB GLU A 15 5.043 -8.322 0.710 1.00 54.53 C ATOM 212 CG GLU A 15 5.381 -9.327 -0.408 1.00 64.40 C ATOM 213 CD GLU A 15 4.731 -10.698 -0.186 1.00 31.33 C ATOM 214 OE1 GLU A 15 3.518 -10.813 -0.479 1.00 1.21 O ATOM 215 OE2 GLU A 15 5.437 -11.663 0.218 1.00 30.33 O ATOM 0 H GLU A 15 4.717 -6.421 -0.807 1.00 2.44 H new ATOM 0 HA GLU A 15 2.971 -8.357 0.193 1.00 24.42 H new ATOM 0 HB2 GLU A 15 5.829 -7.568 0.753 1.00 54.53 H new ATOM 0 HB3 GLU A 15 5.051 -8.846 1.666 1.00 54.53 H new ATOM 0 HG2 GLU A 15 5.051 -8.924 -1.366 1.00 64.40 H new ATOM 0 HG3 GLU A 15 6.463 -9.447 -0.468 1.00 64.40 H new ATOM 220 N ILE A 16 3.767 -5.919 2.333 1.00 30.03 N ATOM 221 CA ILE A 16 3.336 -5.198 3.532 1.00 44.10 C ATOM 222 C ILE A 16 1.825 -4.929 3.457 1.00 23.45 C ATOM 223 O ILE A 16 1.053 -5.361 4.316 1.00 21.05 O ATOM 224 CB ILE A 16 4.173 -3.895 3.675 1.00 51.23 C ATOM 225 CG1 ILE A 16 5.640 -4.182 4.055 1.00 51.41 C ATOM 226 CG2 ILE A 16 3.547 -2.938 4.699 1.00 63.03 C ATOM 227 CD1 ILE A 16 6.595 -3.023 3.735 1.00 25.21 C ATOM 0 H ILE A 16 4.563 -5.481 1.869 1.00 30.03 H new ATOM 0 HA ILE A 16 3.510 -5.797 4.426 1.00 44.10 H new ATOM 0 HB ILE A 16 4.167 -3.417 2.695 1.00 51.23 H new ATOM 0 HG12 ILE A 16 5.694 -4.403 5.121 1.00 51.41 H new ATOM 0 HG13 ILE A 16 5.975 -5.075 3.527 1.00 51.41 H new ATOM 0 HG21 ILE A 16 4.156 -2.037 4.775 1.00 63.03 H new ATOM 0 HG22 ILE A 16 2.541 -2.669 4.378 1.00 63.03 H new ATOM 0 HG23 ILE A 16 3.499 -3.427 5.672 1.00 63.03 H new ATOM 0 HD11 ILE A 16 7.609 -3.295 4.029 1.00 25.21 H new ATOM 0 HD12 ILE A 16 6.570 -2.816 2.665 1.00 25.21 H new ATOM 0 HD13 ILE A 16 6.285 -2.134 4.284 1.00 25.21 H new ATOM 238 N VAL A 17 1.389 -4.205 2.428 1.00 62.14 N ATOM 239 CA VAL A 17 0.011 -3.740 2.335 1.00 73.32 C ATOM 240 C VAL A 17 -0.958 -4.915 2.125 1.00 43.22 C ATOM 241 O VAL A 17 -2.087 -4.891 2.625 1.00 32.23 O ATOM 242 CB VAL A 17 -0.049 -2.646 1.249 1.00 31.34 C ATOM 243 CG1 VAL A 17 -1.478 -2.218 0.897 1.00 25.04 C ATOM 244 CG2 VAL A 17 0.728 -1.414 1.748 1.00 74.11 C ATOM 0 H VAL A 17 1.977 -3.927 1.642 1.00 62.14 H new ATOM 0 HA VAL A 17 -0.322 -3.290 3.270 1.00 73.32 H new ATOM 0 HB VAL A 17 0.391 -3.065 0.344 1.00 31.34 H new ATOM 0 HG11 VAL A 17 -1.448 -1.447 0.128 1.00 25.04 H new ATOM 0 HG12 VAL A 17 -2.035 -3.079 0.526 1.00 25.04 H new ATOM 0 HG13 VAL A 17 -1.969 -1.824 1.787 1.00 25.04 H new ATOM 0 HG21 VAL A 17 0.695 -0.631 0.990 1.00 74.11 H new ATOM 0 HG22 VAL A 17 0.275 -1.047 2.669 1.00 74.11 H new ATOM 0 HG23 VAL A 17 1.765 -1.690 1.938 1.00 74.11 H new ATOM 254 N ARG A 18 -0.542 -5.964 1.411 1.00 65.43 N ATOM 255 CA ARG A 18 -1.358 -7.151 1.191 1.00 14.21 C ATOM 256 C ARG A 18 -1.515 -7.909 2.490 1.00 2.13 C ATOM 257 O ARG A 18 -2.643 -8.227 2.844 1.00 52.34 O ATOM 258 CB ARG A 18 -0.730 -8.052 0.126 1.00 53.10 C ATOM 259 CG ARG A 18 -1.763 -9.029 -0.464 1.00 30.32 C ATOM 260 CD ARG A 18 -1.133 -10.177 -1.262 1.00 74.33 C ATOM 261 NE ARG A 18 -0.207 -9.723 -2.308 1.00 3.14 N ATOM 262 CZ ARG A 18 -0.496 -9.383 -3.566 1.00 71.03 C ATOM 263 NH1 ARG A 18 -1.737 -9.253 -4.015 1.00 54.23 N ATOM 264 NH2 ARG A 18 0.501 -9.173 -4.409 1.00 62.12 N ATOM 0 H ARG A 18 0.376 -6.010 0.969 1.00 65.43 H new ATOM 0 HA ARG A 18 -2.340 -6.839 0.835 1.00 14.21 H new ATOM 0 HB2 ARG A 18 -0.311 -7.438 -0.671 1.00 53.10 H new ATOM 0 HB3 ARG A 18 0.096 -8.613 0.563 1.00 53.10 H new ATOM 0 HG2 ARG A 18 -2.361 -9.446 0.346 1.00 30.32 H new ATOM 0 HG3 ARG A 18 -2.444 -8.478 -1.112 1.00 30.32 H new ATOM 0 HD2 ARG A 18 -0.600 -10.836 -0.577 1.00 74.33 H new ATOM 0 HD3 ARG A 18 -1.926 -10.768 -1.721 1.00 74.33 H new ATOM 0 HE ARG A 18 0.775 -9.660 -2.041 1.00 3.14 H new ATOM 0 HH11 ARG A 18 -2.526 -9.415 -3.389 1.00 54.23 H new ATOM 0 HH12 ARG A 18 -1.903 -8.991 -4.987 1.00 54.23 H new ATOM 0 HH21 ARG A 18 1.466 -9.272 -4.093 1.00 62.12 H new ATOM 0 HH22 ARG A 18 0.305 -8.912 -5.375 1.00 62.12 H new ATOM 275 N ASP A 19 -0.413 -8.177 3.188 1.00 64.10 N ATOM 276 CA ASP A 19 -0.377 -8.866 4.474 1.00 11.25 C ATOM 277 C ASP A 19 -1.339 -8.195 5.446 1.00 22.04 C ATOM 278 O ASP A 19 -2.051 -8.874 6.182 1.00 23.34 O ATOM 279 CB ASP A 19 1.058 -8.841 5.012 1.00 50.21 C ATOM 280 CG ASP A 19 1.192 -9.469 6.395 1.00 21.04 C ATOM 281 OD1 ASP A 19 1.459 -10.686 6.495 1.00 71.01 O ATOM 282 OD2 ASP A 19 1.177 -8.718 7.397 1.00 10.25 O ATOM 0 H ASP A 19 0.515 -7.909 2.859 1.00 64.10 H new ATOM 0 HA ASP A 19 -0.690 -9.903 4.354 1.00 11.25 H new ATOM 0 HB2 ASP A 19 1.709 -9.369 4.316 1.00 50.21 H new ATOM 0 HB3 ASP A 19 1.406 -7.809 5.054 1.00 50.21 H new ATOM 286 N HIS A 20 -1.439 -6.864 5.379 1.00 53.30 N ATOM 287 CA HIS A 20 -2.384 -6.120 6.203 1.00 32.14 C ATOM 288 C HIS A 20 -3.828 -6.326 5.720 1.00 44.53 C ATOM 289 O HIS A 20 -4.689 -6.729 6.508 1.00 12.11 O ATOM 290 CB HIS A 20 -1.994 -4.635 6.284 1.00 65.12 C ATOM 291 CG HIS A 20 -0.928 -4.361 7.324 1.00 74.14 C ATOM 292 ND1 HIS A 20 -0.964 -3.359 8.275 1.00 33.12 N ATOM 293 CD2 HIS A 20 0.231 -5.069 7.515 1.00 5.15 C ATOM 294 CE1 HIS A 20 0.150 -3.454 9.017 1.00 2.54 C ATOM 295 NE2 HIS A 20 0.902 -4.483 8.596 1.00 72.43 N ATOM 0 H HIS A 20 -0.874 -6.283 4.760 1.00 53.30 H new ATOM 0 HA HIS A 20 -2.337 -6.515 7.218 1.00 32.14 H new ATOM 0 HB2 HIS A 20 -1.636 -4.305 5.309 1.00 65.12 H new ATOM 0 HB3 HIS A 20 -2.880 -4.044 6.515 1.00 65.12 H new ATOM 0 HD2 HIS A 20 0.564 -5.920 6.939 1.00 5.15 H new ATOM 0 HE1 HIS A 20 0.405 -2.797 9.835 1.00 2.54 H new ATOM 0 HE2 HIS A 20 1.794 -4.782 8.989 1.00 72.43 H new ATOM 302 N PHE A 21 -4.144 -6.009 4.458 1.00 33.34 N ATOM 303 CA PHE A 21 -5.543 -5.978 4.023 1.00 70.24 C ATOM 304 C PHE A 21 -6.141 -7.374 3.786 1.00 43.32 C ATOM 305 O PHE A 21 -7.361 -7.525 3.817 1.00 5.14 O ATOM 306 CB PHE A 21 -5.733 -5.064 2.797 1.00 33.22 C ATOM 307 CG PHE A 21 -6.832 -4.029 2.992 1.00 22.20 C ATOM 308 CD1 PHE A 21 -8.133 -4.423 3.364 1.00 31.12 C ATOM 309 CD2 PHE A 21 -6.548 -2.659 2.847 1.00 45.11 C ATOM 310 CE1 PHE A 21 -9.128 -3.463 3.614 1.00 12.41 C ATOM 311 CE2 PHE A 21 -7.548 -1.701 3.087 1.00 43.34 C ATOM 312 CZ PHE A 21 -8.838 -2.100 3.462 1.00 1.42 C ATOM 0 H PHE A 21 -3.464 -5.775 3.734 1.00 33.34 H new ATOM 0 HA PHE A 21 -6.105 -5.551 4.853 1.00 70.24 H new ATOM 0 HB2 PHE A 21 -4.794 -4.553 2.582 1.00 33.22 H new ATOM 0 HB3 PHE A 21 -5.969 -5.677 1.927 1.00 33.22 H new ATOM 0 HD1 PHE A 21 -8.367 -5.473 3.458 1.00 31.12 H new ATOM 0 HD2 PHE A 21 -5.559 -2.342 2.550 1.00 45.11 H new ATOM 0 HE1 PHE A 21 -10.115 -3.775 3.923 1.00 12.41 H new ATOM 0 HE2 PHE A 21 -7.321 -0.650 2.982 1.00 43.34 H new ATOM 0 HZ PHE A 21 -9.606 -1.360 3.633 1.00 1.42 H new ATOM 321 N SER A 22 -5.331 -8.418 3.598 1.00 33.41 N ATOM 322 CA SER A 22 -5.827 -9.779 3.385 1.00 51.23 C ATOM 323 C SER A 22 -6.664 -10.261 4.581 1.00 63.41 C ATOM 324 O SER A 22 -7.507 -11.148 4.429 1.00 45.02 O ATOM 325 CB SER A 22 -4.633 -10.707 3.111 1.00 10.34 C ATOM 326 OG SER A 22 -4.991 -11.878 2.403 1.00 42.32 O ATOM 0 H SER A 22 -4.314 -8.344 3.589 1.00 33.41 H new ATOM 0 HA SER A 22 -6.490 -9.793 2.520 1.00 51.23 H new ATOM 0 HB2 SER A 22 -3.880 -10.162 2.542 1.00 10.34 H new ATOM 0 HB3 SER A 22 -4.174 -10.989 4.059 1.00 10.34 H new ATOM 0 HG SER A 22 -4.193 -12.428 2.256 1.00 42.32 H new ATOM 331 N ASP A 23 -6.482 -9.660 5.758 1.00 54.44 N ATOM 332 CA ASP A 23 -7.173 -10.029 6.992 1.00 44.01 C ATOM 333 C ASP A 23 -8.348 -9.091 7.284 1.00 62.32 C ATOM 334 O ASP A 23 -8.966 -9.171 8.346 1.00 10.14 O ATOM 335 CB ASP A 23 -6.164 -10.095 8.150 1.00 70.43 C ATOM 336 CG ASP A 23 -5.605 -11.505 8.335 1.00 25.41 C ATOM 337 OD1 ASP A 23 -6.392 -12.476 8.274 1.00 65.53 O ATOM 338 OD2 ASP A 23 -4.395 -11.669 8.609 1.00 25.52 O ATOM 0 H ASP A 23 -5.833 -8.883 5.881 1.00 54.44 H new ATOM 0 HA ASP A 23 -7.610 -11.021 6.872 1.00 44.01 H new ATOM 0 HB2 ASP A 23 -5.345 -9.401 7.959 1.00 70.43 H new ATOM 0 HB3 ASP A 23 -6.647 -9.771 9.072 1.00 70.43 H new ATOM 342 N MET A 24 -8.676 -8.204 6.338 1.00 22.34 N ATOM 343 CA MET A 24 -9.782 -7.260 6.436 1.00 13.02 C ATOM 344 C MET A 24 -10.741 -7.378 5.242 1.00 14.13 C ATOM 345 O MET A 24 -11.631 -6.536 5.106 1.00 43.03 O ATOM 346 CB MET A 24 -9.254 -5.828 6.627 1.00 32.21 C ATOM 347 CG MET A 24 -8.353 -5.685 7.861 1.00 74.41 C ATOM 348 SD MET A 24 -8.058 -3.983 8.423 1.00 2.10 S ATOM 349 CE MET A 24 -7.415 -3.204 6.917 1.00 53.04 C ATOM 0 H MET A 24 -8.162 -8.125 5.461 1.00 22.34 H new ATOM 0 HA MET A 24 -10.368 -7.513 7.320 1.00 13.02 H new ATOM 0 HB2 MET A 24 -8.696 -5.530 5.739 1.00 32.21 H new ATOM 0 HB3 MET A 24 -10.098 -5.144 6.718 1.00 32.21 H new ATOM 0 HG2 MET A 24 -8.799 -6.248 8.681 1.00 74.41 H new ATOM 0 HG3 MET A 24 -7.391 -6.148 7.642 1.00 74.41 H new ATOM 0 HE1 MET A 24 -6.753 -2.381 7.187 1.00 53.04 H new ATOM 0 HE2 MET A 24 -6.860 -3.940 6.335 1.00 53.04 H new ATOM 0 HE3 MET A 24 -8.245 -2.822 6.322 1.00 53.04 H new ATOM 357 N GLY A 25 -10.611 -8.409 4.397 1.00 23.32 N ATOM 358 CA GLY A 25 -11.662 -8.773 3.450 1.00 5.14 C ATOM 359 C GLY A 25 -11.142 -9.289 2.116 1.00 51.42 C ATOM 360 O GLY A 25 -10.145 -10.012 2.059 1.00 12.32 O ATOM 0 H GLY A 25 -9.784 -9.005 4.353 1.00 23.32 H new ATOM 0 HA2 GLY A 25 -12.295 -9.537 3.902 1.00 5.14 H new ATOM 0 HA3 GLY A 25 -12.292 -7.902 3.270 1.00 5.14 H new ATOM 364 N GLU A 26 -11.888 -8.977 1.052 1.00 45.42 N ATOM 365 CA GLU A 26 -11.751 -9.528 -0.290 1.00 11.03 C ATOM 366 C GLU A 26 -11.593 -8.363 -1.261 1.00 4.31 C ATOM 367 O GLU A 26 -12.551 -7.704 -1.672 1.00 3.42 O ATOM 368 CB GLU A 26 -12.922 -10.464 -0.615 1.00 73.44 C ATOM 369 CG GLU A 26 -12.667 -11.820 0.061 1.00 11.44 C ATOM 370 CD GLU A 26 -13.808 -12.828 -0.015 1.00 23.50 C ATOM 371 OE1 GLU A 26 -14.604 -12.844 -0.984 1.00 30.10 O ATOM 372 OE2 GLU A 26 -13.950 -13.620 0.942 1.00 72.22 O ATOM 0 H GLU A 26 -12.644 -8.295 1.113 1.00 45.42 H new ATOM 0 HA GLU A 26 -10.863 -10.155 -0.375 1.00 11.03 H new ATOM 0 HB2 GLU A 26 -13.859 -10.035 -0.261 1.00 73.44 H new ATOM 0 HB3 GLU A 26 -13.017 -10.591 -1.693 1.00 73.44 H new ATOM 0 HG2 GLU A 26 -11.782 -12.268 -0.390 1.00 11.44 H new ATOM 0 HG3 GLU A 26 -12.434 -11.642 1.111 1.00 11.44 H new ATOM 377 N ILE A 27 -10.327 -8.069 -1.539 1.00 45.15 N ATOM 378 CA ILE A 27 -9.872 -6.993 -2.398 1.00 23.41 C ATOM 379 C ILE A 27 -10.325 -7.305 -3.835 1.00 21.13 C ATOM 380 O ILE A 27 -10.255 -8.461 -4.261 1.00 5.42 O ATOM 381 CB ILE A 27 -8.329 -6.901 -2.266 1.00 74.53 C ATOM 382 CG1 ILE A 27 -7.813 -6.727 -0.810 1.00 23.21 C ATOM 383 CG2 ILE A 27 -7.853 -5.693 -3.061 1.00 51.15 C ATOM 384 CD1 ILE A 27 -6.626 -7.642 -0.476 1.00 64.15 C ATOM 0 H ILE A 27 -9.553 -8.607 -1.148 1.00 45.15 H new ATOM 0 HA ILE A 27 -10.293 -6.027 -2.118 1.00 23.41 H new ATOM 0 HB ILE A 27 -7.937 -7.849 -2.635 1.00 74.53 H new ATOM 0 HG12 ILE A 27 -7.517 -5.689 -0.658 1.00 23.21 H new ATOM 0 HG13 ILE A 27 -8.628 -6.932 -0.116 1.00 23.21 H new ATOM 0 HG21 ILE A 27 -6.769 -5.609 -2.982 1.00 51.15 H new ATOM 0 HG22 ILE A 27 -8.132 -5.813 -4.108 1.00 51.15 H new ATOM 0 HG23 ILE A 27 -8.317 -4.790 -2.663 1.00 51.15 H new ATOM 0 HD11 ILE A 27 -6.314 -7.472 0.554 1.00 64.15 H new ATOM 0 HD12 ILE A 27 -6.924 -8.683 -0.597 1.00 64.15 H new ATOM 0 HD13 ILE A 27 -5.796 -7.421 -1.148 1.00 64.15 H new ATOM 395 N ALA A 28 -10.733 -6.290 -4.611 1.00 34.11 N ATOM 396 CA ALA A 28 -11.219 -6.502 -5.984 1.00 63.35 C ATOM 397 C ALA A 28 -10.186 -6.124 -7.046 1.00 30.20 C ATOM 398 O ALA A 28 -10.238 -6.640 -8.163 1.00 5.40 O ATOM 399 CB ALA A 28 -12.505 -5.714 -6.240 1.00 24.11 C ATOM 0 H ALA A 28 -10.736 -5.315 -4.312 1.00 34.11 H new ATOM 0 HA ALA A 28 -11.414 -7.571 -6.068 1.00 63.35 H new ATOM 0 HB1 ALA A 28 -12.842 -5.889 -7.262 1.00 24.11 H new ATOM 0 HB2 ALA A 28 -13.277 -6.040 -5.543 1.00 24.11 H new ATOM 0 HB3 ALA A 28 -12.314 -4.650 -6.098 1.00 24.11 H new ATOM 405 N THR A 29 -9.280 -5.193 -6.746 1.00 32.24 N ATOM 406 CA THR A 29 -8.183 -4.783 -7.615 1.00 50.35 C ATOM 407 C THR A 29 -7.157 -4.108 -6.724 1.00 23.43 C ATOM 408 O THR A 29 -7.273 -2.915 -6.438 1.00 1.21 O ATOM 409 CB THR A 29 -8.687 -3.813 -8.703 1.00 41.22 C ATOM 410 OG1 THR A 29 -9.604 -4.447 -9.566 1.00 12.10 O ATOM 411 CG2 THR A 29 -7.564 -3.279 -9.589 1.00 45.01 C ATOM 0 H THR A 29 -9.293 -4.688 -5.860 1.00 32.24 H new ATOM 0 HA THR A 29 -7.748 -5.639 -8.131 1.00 50.35 H new ATOM 0 HB THR A 29 -9.151 -2.993 -8.155 1.00 41.22 H new ATOM 0 HG1 THR A 29 -9.684 -5.393 -9.321 1.00 12.10 H new ATOM 0 HG21 THR A 29 -7.980 -2.602 -10.335 1.00 45.01 H new ATOM 0 HG22 THR A 29 -6.840 -2.742 -8.975 1.00 45.01 H new ATOM 0 HG23 THR A 29 -7.069 -4.111 -10.090 1.00 45.01 H new ATOM 419 N LEU A 30 -6.194 -4.869 -6.213 1.00 1.34 N ATOM 420 CA LEU A 30 -5.028 -4.293 -5.564 1.00 71.25 C ATOM 421 C LEU A 30 -4.081 -3.835 -6.682 1.00 12.52 C ATOM 422 O LEU A 30 -3.909 -4.538 -7.678 1.00 41.45 O ATOM 423 CB LEU A 30 -4.376 -5.342 -4.654 1.00 51.44 C ATOM 424 CG LEU A 30 -3.391 -4.679 -3.668 1.00 52.55 C ATOM 425 CD1 LEU A 30 -4.017 -4.544 -2.274 1.00 53.11 C ATOM 426 CD2 LEU A 30 -2.075 -5.450 -3.593 1.00 72.20 C ATOM 0 H LEU A 30 -6.201 -5.889 -6.238 1.00 1.34 H new ATOM 0 HA LEU A 30 -5.288 -3.444 -4.932 1.00 71.25 H new ATOM 0 HB2 LEU A 30 -5.147 -5.878 -4.100 1.00 51.44 H new ATOM 0 HB3 LEU A 30 -3.849 -6.079 -5.261 1.00 51.44 H new ATOM 0 HG LEU A 30 -3.173 -3.680 -4.045 1.00 52.55 H new ATOM 0 HD11 LEU A 30 -3.302 -4.074 -1.598 1.00 53.11 H new ATOM 0 HD12 LEU A 30 -4.915 -3.930 -2.337 1.00 53.11 H new ATOM 0 HD13 LEU A 30 -4.279 -5.532 -1.895 1.00 53.11 H new ATOM 0 HD21 LEU A 30 -1.404 -4.957 -2.890 1.00 72.20 H new ATOM 0 HD22 LEU A 30 -2.269 -6.468 -3.256 1.00 72.20 H new ATOM 0 HD23 LEU A 30 -1.612 -5.476 -4.579 1.00 72.20 H new ATOM 437 N TYR A 31 -3.522 -2.633 -6.573 1.00 2.13 N ATOM 438 CA TYR A 31 -2.534 -2.064 -7.492 1.00 51.30 C ATOM 439 C TYR A 31 -1.848 -0.912 -6.773 1.00 54.21 C ATOM 440 O TYR A 31 -2.301 -0.503 -5.696 1.00 62.03 O ATOM 441 CB TYR A 31 -3.182 -1.584 -8.812 1.00 61.02 C ATOM 442 CG TYR A 31 -3.964 -0.270 -8.802 1.00 1.10 C ATOM 443 CD1 TYR A 31 -4.845 0.059 -7.750 1.00 72.23 C ATOM 444 CD2 TYR A 31 -3.791 0.651 -9.857 1.00 10.12 C ATOM 445 CE1 TYR A 31 -5.619 1.229 -7.786 1.00 23.10 C ATOM 446 CE2 TYR A 31 -4.520 1.855 -9.878 1.00 43.22 C ATOM 447 CZ TYR A 31 -5.455 2.137 -8.854 1.00 64.33 C ATOM 448 OH TYR A 31 -6.198 3.275 -8.899 1.00 62.14 O ATOM 0 H TYR A 31 -3.754 -1.999 -5.809 1.00 2.13 H new ATOM 0 HA TYR A 31 -1.809 -2.829 -7.770 1.00 51.30 H new ATOM 0 HB2 TYR A 31 -2.391 -1.494 -9.557 1.00 61.02 H new ATOM 0 HB3 TYR A 31 -3.856 -2.369 -9.156 1.00 61.02 H new ATOM 0 HD1 TYR A 31 -4.925 -0.603 -6.900 1.00 72.23 H new ATOM 0 HD2 TYR A 31 -3.095 0.431 -10.653 1.00 10.12 H new ATOM 0 HE1 TYR A 31 -6.334 1.433 -7.003 1.00 23.10 H new ATOM 0 HE2 TYR A 31 -4.365 2.565 -10.677 1.00 43.22 H new ATOM 0 HH TYR A 31 -5.647 4.013 -9.234 1.00 62.14 H new ATOM 457 N VAL A 32 -0.799 -0.351 -7.363 1.00 74.33 N ATOM 458 CA VAL A 32 -0.117 0.808 -6.813 1.00 61.34 C ATOM 459 C VAL A 32 0.040 1.805 -7.948 1.00 14.42 C ATOM 460 O VAL A 32 0.568 1.438 -8.999 1.00 63.23 O ATOM 461 CB VAL A 32 1.259 0.407 -6.259 1.00 12.23 C ATOM 462 CG1 VAL A 32 1.880 1.548 -5.457 1.00 42.32 C ATOM 463 CG2 VAL A 32 1.218 -0.852 -5.383 1.00 25.13 C ATOM 0 H VAL A 32 -0.399 -0.690 -8.238 1.00 74.33 H new ATOM 0 HA VAL A 32 -0.686 1.240 -5.990 1.00 61.34 H new ATOM 0 HB VAL A 32 1.871 0.184 -7.133 1.00 12.23 H new ATOM 0 HG11 VAL A 32 2.853 1.238 -5.076 1.00 42.32 H new ATOM 0 HG12 VAL A 32 2.003 2.420 -6.100 1.00 42.32 H new ATOM 0 HG13 VAL A 32 1.228 1.802 -4.621 1.00 42.32 H new ATOM 0 HG21 VAL A 32 2.222 -1.079 -5.025 1.00 25.13 H new ATOM 0 HG22 VAL A 32 0.559 -0.682 -4.532 1.00 25.13 H new ATOM 0 HG23 VAL A 32 0.844 -1.691 -5.969 1.00 25.13 H new ATOM 473 N GLN A 33 -0.378 3.059 -7.759 1.00 63.02 N ATOM 474 CA GLN A 33 -0.234 4.039 -8.831 1.00 73.24 C ATOM 475 C GLN A 33 1.191 4.606 -8.875 1.00 4.41 C ATOM 476 O GLN A 33 1.615 5.191 -9.879 1.00 45.20 O ATOM 477 CB GLN A 33 -1.274 5.162 -8.681 1.00 12.13 C ATOM 478 CG GLN A 33 -2.705 4.650 -8.509 1.00 34.43 C ATOM 479 CD GLN A 33 -3.777 5.664 -8.865 1.00 51.13 C ATOM 480 OE1 GLN A 33 -4.635 5.436 -9.722 1.00 24.13 O ATOM 481 NE2 GLN A 33 -3.740 6.817 -8.245 1.00 53.15 N ATOM 0 H GLN A 33 -0.805 3.410 -6.902 1.00 63.02 H new ATOM 0 HA GLN A 33 -0.416 3.533 -9.779 1.00 73.24 H new ATOM 0 HB2 GLN A 33 -1.011 5.777 -7.821 1.00 12.13 H new ATOM 0 HB3 GLN A 33 -1.230 5.806 -9.559 1.00 12.13 H new ATOM 0 HG2 GLN A 33 -2.839 3.764 -9.130 1.00 34.43 H new ATOM 0 HG3 GLN A 33 -2.845 4.338 -7.474 1.00 34.43 H new ATOM 0 HE21 GLN A 33 -3.026 6.993 -7.538 1.00 53.15 H new ATOM 0 HE22 GLN A 33 -4.425 7.539 -8.469 1.00 53.15 H new ATOM 488 N VAL A 34 1.927 4.443 -7.777 1.00 30.13 N ATOM 489 CA VAL A 34 3.038 5.294 -7.378 1.00 74.00 C ATOM 490 C VAL A 34 3.927 4.449 -6.463 1.00 44.23 C ATOM 491 O VAL A 34 3.860 4.509 -5.240 1.00 10.43 O ATOM 492 CB VAL A 34 2.521 6.600 -6.714 1.00 71.44 C ATOM 493 CG1 VAL A 34 2.024 7.612 -7.760 1.00 30.14 C ATOM 494 CG2 VAL A 34 1.375 6.373 -5.715 1.00 63.03 C ATOM 0 H VAL A 34 1.756 3.684 -7.118 1.00 30.13 H new ATOM 0 HA VAL A 34 3.624 5.631 -8.233 1.00 74.00 H new ATOM 0 HB VAL A 34 3.386 6.988 -6.176 1.00 71.44 H new ATOM 0 HG11 VAL A 34 1.671 8.512 -7.256 1.00 30.14 H new ATOM 0 HG12 VAL A 34 2.841 7.870 -8.433 1.00 30.14 H new ATOM 0 HG13 VAL A 34 1.207 7.172 -8.332 1.00 30.14 H new ATOM 0 HG21 VAL A 34 1.066 7.329 -5.292 1.00 63.03 H new ATOM 0 HG22 VAL A 34 0.530 5.914 -6.229 1.00 63.03 H new ATOM 0 HG23 VAL A 34 1.715 5.715 -4.915 1.00 63.03 H new ATOM 504 N TYR A 35 4.705 3.560 -7.072 1.00 61.03 N ATOM 505 CA TYR A 35 5.731 2.800 -6.383 1.00 62.21 C ATOM 506 C TYR A 35 6.896 3.759 -6.149 1.00 13.24 C ATOM 507 O TYR A 35 7.498 4.227 -7.123 1.00 30.42 O ATOM 508 CB TYR A 35 6.104 1.587 -7.255 1.00 54.12 C ATOM 509 CG TYR A 35 7.398 0.906 -6.866 1.00 30.04 C ATOM 510 CD1 TYR A 35 7.582 0.490 -5.537 1.00 43.32 C ATOM 511 CD2 TYR A 35 8.433 0.738 -7.806 1.00 64.42 C ATOM 512 CE1 TYR A 35 8.833 0.007 -5.120 1.00 44.20 C ATOM 513 CE2 TYR A 35 9.673 0.210 -7.404 1.00 64.41 C ATOM 514 CZ TYR A 35 9.893 -0.098 -6.042 1.00 41.24 C ATOM 515 OH TYR A 35 11.131 -0.471 -5.619 1.00 70.01 O ATOM 0 H TYR A 35 4.637 3.348 -8.067 1.00 61.03 H new ATOM 0 HA TYR A 35 5.408 2.405 -5.420 1.00 62.21 H new ATOM 0 HB2 TYR A 35 5.295 0.858 -7.205 1.00 54.12 H new ATOM 0 HB3 TYR A 35 6.177 1.911 -8.293 1.00 54.12 H new ATOM 0 HD1 TYR A 35 6.762 0.542 -4.836 1.00 43.32 H new ATOM 0 HD2 TYR A 35 8.274 1.015 -8.838 1.00 64.42 H new ATOM 0 HE1 TYR A 35 8.983 -0.284 -4.091 1.00 44.20 H new ATOM 0 HE2 TYR A 35 10.453 0.041 -8.132 1.00 64.41 H new ATOM 0 HH TYR A 35 11.121 -0.596 -4.647 1.00 70.01 H new ATOM 524 N GLU A 36 7.172 4.141 -4.899 1.00 72.32 N ATOM 525 CA GLU A 36 8.425 4.823 -4.599 1.00 42.53 C ATOM 526 C GLU A 36 9.542 3.784 -4.616 1.00 74.42 C ATOM 527 O GLU A 36 9.380 2.705 -4.051 1.00 62.20 O ATOM 528 CB GLU A 36 8.377 5.567 -3.253 1.00 25.42 C ATOM 529 CG GLU A 36 8.466 7.087 -3.436 1.00 3.33 C ATOM 530 CD GLU A 36 9.697 7.574 -4.229 1.00 61.14 C ATOM 531 OE1 GLU A 36 10.717 6.851 -4.375 1.00 52.52 O ATOM 532 OE2 GLU A 36 9.607 8.682 -4.804 1.00 45.40 O ATOM 0 H GLU A 36 6.558 3.992 -4.098 1.00 72.32 H new ATOM 0 HA GLU A 36 8.607 5.587 -5.355 1.00 42.53 H new ATOM 0 HB2 GLU A 36 7.452 5.318 -2.733 1.00 25.42 H new ATOM 0 HB3 GLU A 36 9.199 5.229 -2.622 1.00 25.42 H new ATOM 0 HG2 GLU A 36 7.565 7.431 -3.944 1.00 3.33 H new ATOM 0 HG3 GLU A 36 8.476 7.557 -2.453 1.00 3.33 H new ATOM 537 N SER A 37 10.650 4.098 -5.288 1.00 51.43 N ATOM 538 CA SER A 37 11.765 3.203 -5.503 1.00 31.41 C ATOM 539 C SER A 37 13.099 3.807 -5.067 1.00 51.42 C ATOM 540 O SER A 37 14.120 3.107 -5.063 1.00 1.15 O ATOM 541 CB SER A 37 11.786 2.859 -6.983 1.00 2.12 C ATOM 542 OG SER A 37 12.053 3.984 -7.803 1.00 61.41 O ATOM 0 H SER A 37 10.791 5.017 -5.708 1.00 51.43 H new ATOM 0 HA SER A 37 11.634 2.310 -4.891 1.00 31.41 H new ATOM 0 HB2 SER A 37 12.543 2.095 -7.163 1.00 2.12 H new ATOM 0 HB3 SER A 37 10.825 2.429 -7.265 1.00 2.12 H new ATOM 0 HG SER A 37 12.057 3.709 -8.744 1.00 61.41 H new ATOM 547 N SER A 38 13.115 5.098 -4.723 1.00 42.24 N ATOM 548 CA SER A 38 14.218 5.752 -4.038 1.00 61.04 C ATOM 549 C SER A 38 13.858 5.958 -2.565 1.00 23.23 C ATOM 550 O SER A 38 14.738 6.264 -1.761 1.00 50.24 O ATOM 551 CB SER A 38 14.560 7.071 -4.745 1.00 50.43 C ATOM 552 OG SER A 38 15.932 7.357 -4.564 1.00 10.43 O ATOM 0 H SER A 38 12.338 5.728 -4.921 1.00 42.24 H new ATOM 0 HA SER A 38 15.108 5.124 -4.074 1.00 61.04 H new ATOM 0 HB2 SER A 38 14.329 6.997 -5.808 1.00 50.43 H new ATOM 0 HB3 SER A 38 13.952 7.881 -4.342 1.00 50.43 H new ATOM 0 HG SER A 38 16.153 8.198 -5.016 1.00 10.43 H new ATOM 557 N LEU A 39 12.592 5.756 -2.200 1.00 2.13 N ATOM 558 CA LEU A 39 12.049 5.785 -0.853 1.00 30.05 C ATOM 559 C LEU A 39 11.190 4.525 -0.702 1.00 2.33 C ATOM 560 O LEU A 39 11.221 3.647 -1.569 1.00 44.40 O ATOM 561 CB LEU A 39 11.260 7.092 -0.623 1.00 45.32 C ATOM 562 CG LEU A 39 12.048 8.381 -0.939 1.00 52.50 C ATOM 563 CD1 LEU A 39 11.142 9.613 -0.901 1.00 41.20 C ATOM 564 CD2 LEU A 39 13.206 8.607 0.035 1.00 1.25 C ATOM 0 H LEU A 39 11.871 5.554 -2.893 1.00 2.13 H new ATOM 0 HA LEU A 39 12.830 5.780 -0.092 1.00 30.05 H new ATOM 0 HB2 LEU A 39 10.361 7.071 -1.238 1.00 45.32 H new ATOM 0 HB3 LEU A 39 10.934 7.126 0.417 1.00 45.32 H new ATOM 0 HG LEU A 39 12.449 8.244 -1.943 1.00 52.50 H new ATOM 0 HD11 LEU A 39 11.729 10.503 -1.128 1.00 41.20 H new ATOM 0 HD12 LEU A 39 10.348 9.504 -1.640 1.00 41.20 H new ATOM 0 HD13 LEU A 39 10.703 9.711 0.092 1.00 41.20 H new ATOM 0 HD21 LEU A 39 13.729 9.526 -0.229 1.00 1.25 H new ATOM 0 HD22 LEU A 39 12.817 8.690 1.050 1.00 1.25 H new ATOM 0 HD23 LEU A 39 13.898 7.767 -0.021 1.00 1.25 H new ATOM 575 N GLU A 40 10.431 4.411 0.387 1.00 10.23 N ATOM 576 CA GLU A 40 9.702 3.211 0.746 1.00 4.22 C ATOM 577 C GLU A 40 8.282 3.615 1.166 1.00 61.22 C ATOM 578 O GLU A 40 7.976 3.702 2.356 1.00 2.11 O ATOM 579 CB GLU A 40 10.456 2.417 1.834 1.00 52.12 C ATOM 580 CG GLU A 40 11.922 2.041 1.543 1.00 41.23 C ATOM 581 CD GLU A 40 12.955 2.989 2.181 1.00 72.10 C ATOM 582 OE1 GLU A 40 13.007 4.187 1.837 1.00 25.41 O ATOM 583 OE2 GLU A 40 13.781 2.525 3.007 1.00 1.52 O ATOM 0 H GLU A 40 10.308 5.172 1.055 1.00 10.23 H new ATOM 0 HA GLU A 40 9.624 2.537 -0.107 1.00 4.22 H new ATOM 0 HB2 GLU A 40 10.433 3.000 2.755 1.00 52.12 H new ATOM 0 HB3 GLU A 40 9.903 1.497 2.025 1.00 52.12 H new ATOM 0 HG2 GLU A 40 12.104 1.028 1.903 1.00 41.23 H new ATOM 0 HG3 GLU A 40 12.075 2.028 0.464 1.00 41.23 H new ATOM 588 N SER A 41 7.430 3.911 0.180 1.00 25.34 N ATOM 589 CA SER A 41 6.092 4.467 0.368 1.00 34.12 C ATOM 590 C SER A 41 5.132 3.759 -0.589 1.00 2.11 C ATOM 591 O SER A 41 5.467 3.597 -1.768 1.00 25.33 O ATOM 592 CB SER A 41 6.158 5.970 0.063 1.00 73.30 C ATOM 593 OG SER A 41 5.270 6.736 0.853 1.00 72.32 O ATOM 0 H SER A 41 7.663 3.764 -0.802 1.00 25.34 H new ATOM 0 HA SER A 41 5.738 4.322 1.388 1.00 34.12 H new ATOM 0 HB2 SER A 41 7.176 6.323 0.226 1.00 73.30 H new ATOM 0 HB3 SER A 41 5.929 6.131 -0.990 1.00 73.30 H new ATOM 0 HG SER A 41 5.356 7.683 0.617 1.00 72.32 H new ATOM 598 N LEU A 42 3.954 3.337 -0.113 1.00 31.13 N ATOM 599 CA LEU A 42 2.931 2.711 -0.952 1.00 1.14 C ATOM 600 C LEU A 42 1.656 3.544 -0.865 1.00 22.04 C ATOM 601 O LEU A 42 1.035 3.597 0.201 1.00 61.13 O ATOM 602 CB LEU A 42 2.660 1.241 -0.586 1.00 65.42 C ATOM 603 CG LEU A 42 1.928 0.524 -1.750 1.00 72.21 C ATOM 604 CD1 LEU A 42 2.186 -0.979 -1.748 1.00 64.34 C ATOM 605 CD2 LEU A 42 0.405 0.732 -1.771 1.00 64.40 C ATOM 0 H LEU A 42 3.685 3.421 0.867 1.00 31.13 H new ATOM 0 HA LEU A 42 3.301 2.689 -1.977 1.00 1.14 H new ATOM 0 HB2 LEU A 42 3.600 0.733 -0.371 1.00 65.42 H new ATOM 0 HB3 LEU A 42 2.055 1.190 0.320 1.00 65.42 H new ATOM 0 HG LEU A 42 2.349 0.992 -2.640 1.00 72.21 H new ATOM 0 HD11 LEU A 42 1.654 -1.441 -2.580 1.00 64.34 H new ATOM 0 HD12 LEU A 42 3.255 -1.165 -1.853 1.00 64.34 H new ATOM 0 HD13 LEU A 42 1.834 -1.407 -0.810 1.00 64.34 H new ATOM 0 HD21 LEU A 42 -0.024 0.196 -2.617 1.00 64.40 H new ATOM 0 HD22 LEU A 42 -0.027 0.353 -0.845 1.00 64.40 H new ATOM 0 HD23 LEU A 42 0.184 1.795 -1.866 1.00 64.40 H new ATOM 616 N VAL A 43 1.223 4.139 -1.977 1.00 74.11 N ATOM 617 CA VAL A 43 -0.078 4.800 -2.091 1.00 32.35 C ATOM 618 C VAL A 43 -0.808 4.220 -3.299 1.00 74.02 C ATOM 619 O VAL A 43 -0.171 3.796 -4.274 1.00 25.05 O ATOM 620 CB VAL A 43 0.115 6.325 -2.228 1.00 50.50 C ATOM 621 CG1 VAL A 43 -1.213 7.097 -2.257 1.00 14.12 C ATOM 622 CG2 VAL A 43 0.986 6.870 -1.093 1.00 14.53 C ATOM 0 H VAL A 43 1.773 4.176 -2.835 1.00 74.11 H new ATOM 0 HA VAL A 43 -0.675 4.625 -1.196 1.00 32.35 H new ATOM 0 HB VAL A 43 0.612 6.478 -3.186 1.00 50.50 H new ATOM 0 HG11 VAL A 43 -1.012 8.164 -2.355 1.00 14.12 H new ATOM 0 HG12 VAL A 43 -1.811 6.761 -3.105 1.00 14.12 H new ATOM 0 HG13 VAL A 43 -1.760 6.914 -1.332 1.00 14.12 H new ATOM 0 HG21 VAL A 43 1.107 7.947 -1.212 1.00 14.53 H new ATOM 0 HG22 VAL A 43 0.508 6.662 -0.136 1.00 14.53 H new ATOM 0 HG23 VAL A 43 1.964 6.390 -1.122 1.00 14.53 H new ATOM 632 N GLY A 44 -2.143 4.248 -3.277 1.00 43.33 N ATOM 633 CA GLY A 44 -2.878 3.894 -4.474 1.00 65.44 C ATOM 634 C GLY A 44 -4.381 3.714 -4.374 1.00 53.33 C ATOM 635 O GLY A 44 -4.973 3.351 -5.395 1.00 65.33 O ATOM 0 H GLY A 44 -2.712 4.504 -2.470 1.00 43.33 H new ATOM 0 HA2 GLY A 44 -2.685 4.664 -5.221 1.00 65.44 H new ATOM 0 HA3 GLY A 44 -2.458 2.965 -4.858 1.00 65.44 H new ATOM 639 N GLY A 45 -5.012 3.908 -3.210 1.00 73.41 N ATOM 640 CA GLY A 45 -6.354 3.415 -2.982 1.00 3.02 C ATOM 641 C GLY A 45 -6.465 1.894 -3.100 1.00 42.01 C ATOM 642 O GLY A 45 -5.552 1.190 -3.545 1.00 64.44 O ATOM 0 H GLY A 45 -4.605 4.405 -2.417 1.00 73.41 H new ATOM 0 HA2 GLY A 45 -6.683 3.721 -1.989 1.00 3.02 H new ATOM 0 HA3 GLY A 45 -7.031 3.879 -3.699 1.00 3.02 H new ATOM 646 N VAL A 46 -7.607 1.374 -2.668 1.00 4.24 N ATOM 647 CA VAL A 46 -7.930 -0.040 -2.694 1.00 3.34 C ATOM 648 C VAL A 46 -9.417 -0.198 -2.987 1.00 11.32 C ATOM 649 O VAL A 46 -10.258 0.222 -2.194 1.00 43.11 O ATOM 650 CB VAL A 46 -7.498 -0.773 -1.399 1.00 43.42 C ATOM 651 CG1 VAL A 46 -6.055 -1.286 -1.489 1.00 22.24 C ATOM 652 CG2 VAL A 46 -7.637 0.079 -0.129 1.00 22.21 C ATOM 0 H VAL A 46 -8.356 1.947 -2.278 1.00 4.24 H new ATOM 0 HA VAL A 46 -7.359 -0.519 -3.490 1.00 3.34 H new ATOM 0 HB VAL A 46 -8.189 -1.612 -1.317 1.00 43.42 H new ATOM 0 HG11 VAL A 46 -5.791 -1.794 -0.561 1.00 22.24 H new ATOM 0 HG12 VAL A 46 -5.968 -1.984 -2.322 1.00 22.24 H new ATOM 0 HG13 VAL A 46 -5.379 -0.446 -1.648 1.00 22.24 H new ATOM 0 HG21 VAL A 46 -7.316 -0.502 0.736 1.00 22.21 H new ATOM 0 HG22 VAL A 46 -7.016 0.970 -0.219 1.00 22.21 H new ATOM 0 HG23 VAL A 46 -8.678 0.374 -0.001 1.00 22.21 H new ATOM 662 N ILE A 47 -9.735 -0.743 -4.158 1.00 44.03 N ATOM 663 CA ILE A 47 -11.066 -1.124 -4.606 1.00 30.13 C ATOM 664 C ILE A 47 -11.372 -2.533 -4.063 1.00 11.20 C ATOM 665 O ILE A 47 -10.490 -3.408 -4.067 1.00 72.55 O ATOM 666 CB ILE A 47 -11.096 -1.073 -6.155 1.00 53.42 C ATOM 667 CG1 ILE A 47 -10.633 0.303 -6.709 1.00 64.44 C ATOM 668 CG2 ILE A 47 -12.513 -1.343 -6.674 1.00 13.30 C ATOM 669 CD1 ILE A 47 -9.160 0.318 -7.147 1.00 33.14 C ATOM 0 H ILE A 47 -9.024 -0.942 -4.861 1.00 44.03 H new ATOM 0 HA ILE A 47 -11.831 -0.443 -4.234 1.00 30.13 H new ATOM 0 HB ILE A 47 -10.406 -1.842 -6.501 1.00 53.42 H new ATOM 0 HG12 ILE A 47 -11.260 0.574 -7.558 1.00 64.44 H new ATOM 0 HG13 ILE A 47 -10.785 1.065 -5.944 1.00 64.44 H new ATOM 0 HG21 ILE A 47 -12.515 -1.303 -7.763 1.00 13.30 H new ATOM 0 HG22 ILE A 47 -12.839 -2.330 -6.346 1.00 13.30 H new ATOM 0 HG23 ILE A 47 -13.194 -0.588 -6.282 1.00 13.30 H new ATOM 0 HD11 ILE A 47 -8.902 1.308 -7.523 1.00 33.14 H new ATOM 0 HD12 ILE A 47 -8.525 0.077 -6.295 1.00 33.14 H new ATOM 0 HD13 ILE A 47 -9.007 -0.420 -7.934 1.00 33.14 H new ATOM 680 N PHE A 48 -12.616 -2.763 -3.638 1.00 13.21 N ATOM 681 CA PHE A 48 -13.100 -3.976 -2.979 1.00 50.45 C ATOM 682 C PHE A 48 -14.307 -4.556 -3.708 1.00 2.33 C ATOM 683 O PHE A 48 -14.944 -3.875 -4.510 1.00 13.31 O ATOM 684 CB PHE A 48 -13.519 -3.632 -1.547 1.00 64.55 C ATOM 685 CG PHE A 48 -12.796 -4.404 -0.476 1.00 72.44 C ATOM 686 CD1 PHE A 48 -11.455 -4.099 -0.196 1.00 74.23 C ATOM 687 CD2 PHE A 48 -13.491 -5.326 0.324 1.00 30.14 C ATOM 688 CE1 PHE A 48 -10.852 -4.606 0.961 1.00 13.13 C ATOM 689 CE2 PHE A 48 -12.882 -5.852 1.469 1.00 10.40 C ATOM 690 CZ PHE A 48 -11.592 -5.430 1.825 1.00 14.23 C ATOM 0 H PHE A 48 -13.354 -2.068 -3.751 1.00 13.21 H new ATOM 0 HA PHE A 48 -12.297 -4.713 -2.986 1.00 50.45 H new ATOM 0 HB2 PHE A 48 -13.355 -2.567 -1.381 1.00 64.55 H new ATOM 0 HB3 PHE A 48 -14.589 -3.810 -1.444 1.00 64.55 H new ATOM 0 HD1 PHE A 48 -10.890 -3.474 -0.872 1.00 74.23 H new ATOM 0 HD2 PHE A 48 -14.493 -5.628 0.056 1.00 30.14 H new ATOM 0 HE1 PHE A 48 -9.824 -4.365 1.188 1.00 13.13 H new ATOM 0 HE2 PHE A 48 -13.402 -6.579 2.075 1.00 10.40 H new ATOM 0 HZ PHE A 48 -11.166 -5.740 2.768 1.00 14.23 H new ATOM 699 N GLU A 49 -14.665 -5.796 -3.373 1.00 41.05 N ATOM 700 CA GLU A 49 -15.792 -6.514 -3.978 1.00 10.23 C ATOM 701 C GLU A 49 -17.169 -5.944 -3.601 1.00 2.00 C ATOM 702 O GLU A 49 -18.199 -6.374 -4.120 1.00 1.12 O ATOM 703 CB GLU A 49 -15.694 -7.987 -3.587 1.00 5.00 C ATOM 704 CG GLU A 49 -14.868 -8.807 -4.587 1.00 22.31 C ATOM 705 CD GLU A 49 -15.648 -9.123 -5.874 1.00 22.43 C ATOM 706 OE1 GLU A 49 -15.794 -8.222 -6.727 1.00 5.34 O ATOM 707 OE2 GLU A 49 -16.069 -10.294 -6.022 1.00 33.40 O ATOM 0 H GLU A 49 -14.174 -6.340 -2.663 1.00 41.05 H new ATOM 0 HA GLU A 49 -15.717 -6.391 -5.058 1.00 10.23 H new ATOM 0 HB2 GLU A 49 -15.245 -8.068 -2.597 1.00 5.00 H new ATOM 0 HB3 GLU A 49 -16.697 -8.408 -3.517 1.00 5.00 H new ATOM 0 HG2 GLU A 49 -13.961 -8.258 -4.841 1.00 22.31 H new ATOM 0 HG3 GLU A 49 -14.555 -9.739 -4.117 1.00 22.31 H new ATOM 712 N ASP A 50 -17.212 -5.006 -2.659 1.00 74.33 N ATOM 713 CA ASP A 50 -18.450 -4.522 -2.037 1.00 44.32 C ATOM 714 C ASP A 50 -18.653 -3.015 -2.190 1.00 24.12 C ATOM 715 O ASP A 50 -19.576 -2.453 -1.606 1.00 1.30 O ATOM 716 CB ASP A 50 -18.476 -4.951 -0.568 1.00 62.51 C ATOM 717 CG ASP A 50 -19.900 -5.183 -0.070 1.00 1.42 C ATOM 718 OD1 ASP A 50 -20.578 -6.067 -0.647 1.00 25.41 O ATOM 719 OD2 ASP A 50 -20.312 -4.608 0.956 1.00 70.54 O ATOM 0 H ASP A 50 -16.375 -4.550 -2.297 1.00 74.33 H new ATOM 0 HA ASP A 50 -19.289 -4.977 -2.564 1.00 44.32 H new ATOM 0 HB2 ASP A 50 -17.895 -5.865 -0.446 1.00 62.51 H new ATOM 0 HB3 ASP A 50 -17.998 -4.185 0.043 1.00 62.51 H new ATOM 723 N GLY A 51 -17.784 -2.346 -2.955 1.00 24.10 N ATOM 724 CA GLY A 51 -17.863 -0.908 -3.218 1.00 5.21 C ATOM 725 C GLY A 51 -17.075 -0.059 -2.219 1.00 31.44 C ATOM 726 O GLY A 51 -16.978 1.156 -2.393 1.00 52.11 O ATOM 0 H GLY A 51 -16.994 -2.797 -3.416 1.00 24.10 H new ATOM 0 HA2 GLY A 51 -17.491 -0.710 -4.223 1.00 5.21 H new ATOM 0 HA3 GLY A 51 -18.909 -0.600 -3.198 1.00 5.21 H new ATOM 730 N ARG A 52 -16.488 -0.682 -1.194 1.00 11.43 N ATOM 731 CA ARG A 52 -15.669 -0.045 -0.167 1.00 34.12 C ATOM 732 C ARG A 52 -14.321 0.395 -0.730 1.00 42.03 C ATOM 733 O ARG A 52 -13.315 -0.294 -0.572 1.00 73.25 O ATOM 734 CB ARG A 52 -15.478 -1.027 0.993 1.00 71.54 C ATOM 735 CG ARG A 52 -16.670 -1.035 1.951 1.00 22.44 C ATOM 736 CD ARG A 52 -16.396 -1.937 3.164 1.00 21.42 C ATOM 737 NE ARG A 52 -16.795 -3.331 2.959 1.00 63.55 N ATOM 738 CZ ARG A 52 -18.015 -3.860 2.884 1.00 65.54 C ATOM 739 NH1 ARG A 52 -19.109 -3.116 2.896 1.00 41.12 N ATOM 740 NH2 ARG A 52 -18.133 -5.175 2.814 1.00 50.11 N ATOM 0 H ARG A 52 -16.576 -1.688 -1.054 1.00 11.43 H new ATOM 0 HA ARG A 52 -16.177 0.851 0.191 1.00 34.12 H new ATOM 0 HB2 ARG A 52 -15.328 -2.031 0.595 1.00 71.54 H new ATOM 0 HB3 ARG A 52 -14.575 -0.764 1.543 1.00 71.54 H new ATOM 0 HG2 ARG A 52 -16.877 -0.019 2.288 1.00 22.44 H new ATOM 0 HG3 ARG A 52 -17.560 -1.384 1.427 1.00 22.44 H new ATOM 0 HD2 ARG A 52 -15.332 -1.903 3.399 1.00 21.42 H new ATOM 0 HD3 ARG A 52 -16.926 -1.539 4.029 1.00 21.42 H new ATOM 0 HE ARG A 52 -16.026 -3.994 2.859 1.00 63.55 H new ATOM 0 HH11 ARG A 52 -19.035 -2.101 2.964 1.00 41.12 H new ATOM 0 HH12 ARG A 52 -20.027 -3.557 2.837 1.00 41.12 H new ATOM 0 HH21 ARG A 52 -17.299 -5.763 2.818 1.00 50.11 H new ATOM 0 HH22 ARG A 52 -19.058 -5.602 2.756 1.00 50.11 H new ATOM 751 N HIS A 53 -14.292 1.548 -1.378 1.00 13.43 N ATOM 752 CA HIS A 53 -13.068 2.177 -1.842 1.00 41.13 C ATOM 753 C HIS A 53 -12.511 3.020 -0.698 1.00 5.00 C ATOM 754 O HIS A 53 -13.228 3.854 -0.130 1.00 73.13 O ATOM 755 CB HIS A 53 -13.347 3.010 -3.097 1.00 12.24 C ATOM 756 CG HIS A 53 -12.135 3.660 -3.733 1.00 45.21 C ATOM 757 ND1 HIS A 53 -12.168 4.799 -4.501 1.00 45.22 N ATOM 758 CD2 HIS A 53 -10.824 3.257 -3.675 1.00 71.22 C ATOM 759 CE1 HIS A 53 -10.913 5.102 -4.860 1.00 64.31 C ATOM 760 NE2 HIS A 53 -10.053 4.175 -4.399 1.00 23.20 N ATOM 0 H HIS A 53 -15.133 2.081 -1.600 1.00 13.43 H new ATOM 0 HA HIS A 53 -12.325 1.431 -2.123 1.00 41.13 H new ATOM 0 HB2 HIS A 53 -13.824 2.369 -3.838 1.00 12.24 H new ATOM 0 HB3 HIS A 53 -14.064 3.790 -2.842 1.00 12.24 H new ATOM 0 HD1 HIS A 53 -13.005 5.324 -4.755 1.00 45.22 H new ATOM 0 HD2 HIS A 53 -10.452 2.384 -3.160 1.00 71.22 H new ATOM 0 HE1 HIS A 53 -10.631 5.969 -5.439 1.00 64.31 H new ATOM 767 N TYR A 54 -11.235 2.802 -0.383 1.00 24.41 N ATOM 768 CA TYR A 54 -10.487 3.537 0.626 1.00 45.04 C ATOM 769 C TYR A 54 -9.132 3.953 0.045 1.00 41.21 C ATOM 770 O TYR A 54 -8.584 3.246 -0.800 1.00 4.02 O ATOM 771 CB TYR A 54 -10.314 2.676 1.889 1.00 30.14 C ATOM 772 CG TYR A 54 -11.602 2.321 2.617 1.00 23.52 C ATOM 773 CD1 TYR A 54 -12.304 3.310 3.324 1.00 14.11 C ATOM 774 CD2 TYR A 54 -12.087 1.001 2.624 1.00 62.33 C ATOM 775 CE1 TYR A 54 -13.500 3.009 3.995 1.00 23.10 C ATOM 776 CE2 TYR A 54 -13.247 0.673 3.349 1.00 42.43 C ATOM 777 CZ TYR A 54 -13.986 1.687 3.994 1.00 42.04 C ATOM 778 OH TYR A 54 -15.172 1.397 4.588 1.00 12.33 O ATOM 0 H TYR A 54 -10.677 2.082 -0.842 1.00 24.41 H new ATOM 0 HA TYR A 54 -11.034 4.436 0.911 1.00 45.04 H new ATOM 0 HB2 TYR A 54 -9.807 1.752 1.612 1.00 30.14 H new ATOM 0 HB3 TYR A 54 -9.659 3.204 2.582 1.00 30.14 H new ATOM 0 HD1 TYR A 54 -11.918 4.318 3.352 1.00 14.11 H new ATOM 0 HD2 TYR A 54 -11.566 0.235 2.070 1.00 62.33 H new ATOM 0 HE1 TYR A 54 -14.045 3.787 4.509 1.00 23.10 H new ATOM 0 HE2 TYR A 54 -13.572 -0.355 3.412 1.00 42.43 H new ATOM 0 HH TYR A 54 -15.359 0.439 4.495 1.00 12.33 H new ATOM 787 N THR A 55 -8.572 5.072 0.499 1.00 53.02 N ATOM 788 CA THR A 55 -7.341 5.710 0.037 1.00 33.42 C ATOM 789 C THR A 55 -6.205 5.362 1.008 1.00 11.04 C ATOM 790 O THR A 55 -5.835 6.133 1.890 1.00 74.15 O ATOM 791 CB THR A 55 -7.614 7.222 -0.125 1.00 33.11 C ATOM 792 OG1 THR A 55 -8.303 7.747 0.997 1.00 51.41 O ATOM 793 CG2 THR A 55 -8.505 7.484 -1.351 1.00 74.41 C ATOM 0 H THR A 55 -9.001 5.598 1.260 1.00 53.02 H new ATOM 0 HA THR A 55 -7.019 5.346 -0.938 1.00 33.42 H new ATOM 0 HB THR A 55 -6.641 7.701 -0.234 1.00 33.11 H new ATOM 0 HG1 THR A 55 -8.460 8.705 0.866 1.00 51.41 H new ATOM 0 HG21 THR A 55 -8.685 8.555 -1.447 1.00 74.41 H new ATOM 0 HG22 THR A 55 -8.006 7.118 -2.248 1.00 74.41 H new ATOM 0 HG23 THR A 55 -9.456 6.965 -1.227 1.00 74.41 H new ATOM 801 N PHE A 56 -5.673 4.147 0.865 1.00 2.23 N ATOM 802 CA PHE A 56 -4.507 3.676 1.608 1.00 73.23 C ATOM 803 C PHE A 56 -3.255 4.460 1.216 1.00 61.22 C ATOM 804 O PHE A 56 -2.988 4.678 0.026 1.00 25.04 O ATOM 805 CB PHE A 56 -4.320 2.167 1.352 1.00 70.21 C ATOM 806 CG PHE A 56 -4.468 1.254 2.558 1.00 32.42 C ATOM 807 CD1 PHE A 56 -5.500 1.436 3.502 1.00 50.22 C ATOM 808 CD2 PHE A 56 -3.576 0.177 2.713 1.00 33.31 C ATOM 809 CE1 PHE A 56 -5.623 0.560 4.597 1.00 61.44 C ATOM 810 CE2 PHE A 56 -3.715 -0.717 3.791 1.00 23.11 C ATOM 811 CZ PHE A 56 -4.738 -0.526 4.736 1.00 50.32 C ATOM 0 H PHE A 56 -6.048 3.453 0.219 1.00 2.23 H new ATOM 0 HA PHE A 56 -4.670 3.840 2.673 1.00 73.23 H new ATOM 0 HB2 PHE A 56 -5.043 1.856 0.597 1.00 70.21 H new ATOM 0 HB3 PHE A 56 -3.328 2.013 0.926 1.00 70.21 H new ATOM 0 HD1 PHE A 56 -6.199 2.251 3.384 1.00 50.22 H new ATOM 0 HD2 PHE A 56 -2.778 0.035 1.999 1.00 33.31 H new ATOM 0 HE1 PHE A 56 -6.398 0.721 5.332 1.00 61.44 H new ATOM 0 HE2 PHE A 56 -3.035 -1.550 3.892 1.00 23.11 H new ATOM 0 HZ PHE A 56 -4.845 -1.210 5.565 1.00 50.32 H new ATOM 820 N VAL A 57 -2.485 4.830 2.240 1.00 72.21 N ATOM 821 CA VAL A 57 -1.186 5.473 2.169 1.00 62.42 C ATOM 822 C VAL A 57 -0.366 4.929 3.342 1.00 24.04 C ATOM 823 O VAL A 57 -0.718 5.101 4.509 1.00 44.10 O ATOM 824 CB VAL A 57 -1.339 7.011 2.123 1.00 73.33 C ATOM 825 CG1 VAL A 57 -2.357 7.547 3.131 1.00 73.44 C ATOM 826 CG2 VAL A 57 -0.015 7.753 2.379 1.00 72.12 C ATOM 0 H VAL A 57 -2.779 4.675 3.204 1.00 72.21 H new ATOM 0 HA VAL A 57 -0.649 5.243 1.249 1.00 62.42 H new ATOM 0 HB VAL A 57 -1.687 7.203 1.108 1.00 73.33 H new ATOM 0 HG11 VAL A 57 -2.416 8.632 3.047 1.00 73.44 H new ATOM 0 HG12 VAL A 57 -3.336 7.113 2.925 1.00 73.44 H new ATOM 0 HG13 VAL A 57 -2.046 7.278 4.140 1.00 73.44 H new ATOM 0 HG21 VAL A 57 -0.186 8.829 2.334 1.00 72.12 H new ATOM 0 HG22 VAL A 57 0.366 7.487 3.365 1.00 72.12 H new ATOM 0 HG23 VAL A 57 0.714 7.470 1.620 1.00 72.12 H new ATOM 836 N TYR A 58 0.690 4.190 3.017 1.00 13.12 N ATOM 837 CA TYR A 58 1.667 3.648 3.956 1.00 70.13 C ATOM 838 C TYR A 58 2.997 4.372 3.789 1.00 65.30 C ATOM 839 O TYR A 58 3.479 4.497 2.659 1.00 4.12 O ATOM 840 CB TYR A 58 1.866 2.151 3.708 1.00 31.21 C ATOM 841 CG TYR A 58 2.863 1.513 4.659 1.00 4.11 C ATOM 842 CD1 TYR A 58 2.549 1.419 6.025 1.00 13.12 C ATOM 843 CD2 TYR A 58 4.116 1.055 4.206 1.00 53.41 C ATOM 844 CE1 TYR A 58 3.425 0.803 6.930 1.00 10.41 C ATOM 845 CE2 TYR A 58 5.015 0.456 5.108 1.00 72.10 C ATOM 846 CZ TYR A 58 4.654 0.282 6.465 1.00 41.32 C ATOM 847 OH TYR A 58 5.472 -0.410 7.303 1.00 5.44 O ATOM 0 H TYR A 58 0.898 3.942 2.050 1.00 13.12 H new ATOM 0 HA TYR A 58 1.297 3.794 4.971 1.00 70.13 H new ATOM 0 HB2 TYR A 58 0.906 1.643 3.804 1.00 31.21 H new ATOM 0 HB3 TYR A 58 2.205 2.001 2.683 1.00 31.21 H new ATOM 0 HD1 TYR A 58 1.616 1.828 6.384 1.00 13.12 H new ATOM 0 HD2 TYR A 58 4.387 1.164 3.166 1.00 53.41 H new ATOM 0 HE1 TYR A 58 3.163 0.727 7.975 1.00 10.41 H new ATOM 0 HE2 TYR A 58 5.984 0.128 4.763 1.00 72.10 H new ATOM 0 HH TYR A 58 6.135 0.199 7.690 1.00 5.44 H new ATOM 856 N GLU A 59 3.585 4.809 4.903 1.00 51.54 N ATOM 857 CA GLU A 59 4.824 5.572 4.958 1.00 25.42 C ATOM 858 C GLU A 59 5.620 5.147 6.203 1.00 11.12 C ATOM 859 O GLU A 59 5.371 5.619 7.317 1.00 14.15 O ATOM 860 CB GLU A 59 4.547 7.089 4.895 1.00 45.11 C ATOM 861 CG GLU A 59 3.422 7.586 5.826 1.00 42.41 C ATOM 862 CD GLU A 59 3.369 9.107 5.960 1.00 13.21 C ATOM 863 OE1 GLU A 59 4.433 9.751 6.086 1.00 42.50 O ATOM 864 OE2 GLU A 59 2.254 9.673 6.034 1.00 33.24 O ATOM 0 H GLU A 59 3.192 4.632 5.827 1.00 51.54 H new ATOM 0 HA GLU A 59 5.437 5.354 4.084 1.00 25.42 H new ATOM 0 HB2 GLU A 59 5.465 7.621 5.143 1.00 45.11 H new ATOM 0 HB3 GLU A 59 4.292 7.354 3.869 1.00 45.11 H new ATOM 0 HG2 GLU A 59 2.464 7.229 5.448 1.00 42.41 H new ATOM 0 HG3 GLU A 59 3.558 7.147 6.814 1.00 42.41 H new ATOM 869 N ASN A 60 6.579 4.232 6.010 1.00 52.51 N ATOM 870 CA ASN A 60 7.554 3.685 6.967 1.00 44.23 C ATOM 871 C ASN A 60 6.955 2.836 8.082 1.00 50.22 C ATOM 872 O ASN A 60 7.436 1.743 8.366 1.00 70.00 O ATOM 873 CB ASN A 60 8.418 4.783 7.609 1.00 1.35 C ATOM 874 CG ASN A 60 9.660 4.167 8.239 1.00 63.02 C ATOM 875 OD1 ASN A 60 10.637 3.896 7.542 1.00 52.44 O ATOM 876 ND2 ASN A 60 9.678 3.932 9.539 1.00 74.21 N ATOM 0 H ASN A 60 6.705 3.814 5.088 1.00 52.51 H new ATOM 0 HA ASN A 60 8.166 3.029 6.348 1.00 44.23 H new ATOM 0 HB2 ASN A 60 8.708 5.516 6.856 1.00 1.35 H new ATOM 0 HB3 ASN A 60 7.842 5.315 8.366 1.00 1.35 H new ATOM 0 HD21 ASN A 60 10.506 3.523 9.972 1.00 74.21 H new ATOM 0 HD22 ASN A 60 8.864 4.160 10.110 1.00 74.21 H new ATOM 882 N GLU A 61 5.986 3.393 8.793 1.00 73.31 N ATOM 883 CA GLU A 61 5.329 2.808 9.946 1.00 63.30 C ATOM 884 C GLU A 61 3.952 3.432 10.198 1.00 63.04 C ATOM 885 O GLU A 61 3.162 2.845 10.938 1.00 32.33 O ATOM 886 CB GLU A 61 6.241 2.878 11.179 1.00 11.43 C ATOM 887 CG GLU A 61 6.644 4.292 11.597 1.00 63.14 C ATOM 888 CD GLU A 61 7.611 4.238 12.784 1.00 62.11 C ATOM 889 OE1 GLU A 61 8.709 3.659 12.619 1.00 45.10 O ATOM 890 OE2 GLU A 61 7.263 4.700 13.894 1.00 62.14 O ATOM 0 H GLU A 61 5.619 4.317 8.566 1.00 73.31 H new ATOM 0 HA GLU A 61 5.146 1.755 9.734 1.00 63.30 H new ATOM 0 HB2 GLU A 61 5.735 2.397 12.016 1.00 11.43 H new ATOM 0 HB3 GLU A 61 7.144 2.302 10.979 1.00 11.43 H new ATOM 0 HG2 GLU A 61 7.114 4.807 10.759 1.00 63.14 H new ATOM 0 HG3 GLU A 61 5.757 4.866 11.867 1.00 63.14 H new ATOM 895 N ASP A 62 3.636 4.572 9.569 1.00 1.23 N ATOM 896 CA ASP A 62 2.285 5.119 9.563 1.00 22.32 C ATOM 897 C ASP A 62 1.531 4.432 8.435 1.00 21.25 C ATOM 898 O ASP A 62 2.079 4.244 7.345 1.00 54.14 O ATOM 899 CB ASP A 62 2.279 6.639 9.321 1.00 33.03 C ATOM 900 CG ASP A 62 1.385 7.360 10.325 1.00 65.14 C ATOM 901 OD1 ASP A 62 0.170 7.084 10.402 1.00 34.42 O ATOM 902 OD2 ASP A 62 1.885 8.231 11.077 1.00 64.40 O ATOM 0 H ASP A 62 4.312 5.135 9.053 1.00 1.23 H new ATOM 0 HA ASP A 62 1.821 4.945 10.534 1.00 22.32 H new ATOM 0 HB2 ASP A 62 3.296 7.025 9.395 1.00 33.03 H new ATOM 0 HB3 ASP A 62 1.932 6.846 8.309 1.00 33.03 H new ATOM 906 N LEU A 63 0.273 4.074 8.676 1.00 62.10 N ATOM 907 CA LEU A 63 -0.636 3.576 7.658 1.00 11.24 C ATOM 908 C LEU A 63 -1.951 4.321 7.840 1.00 11.44 C ATOM 909 O LEU A 63 -2.719 4.012 8.755 1.00 32.32 O ATOM 910 CB LEU A 63 -0.786 2.050 7.775 1.00 63.21 C ATOM 911 CG LEU A 63 -1.258 1.362 6.477 1.00 21.34 C ATOM 912 CD1 LEU A 63 -1.691 -0.068 6.809 1.00 30.21 C ATOM 913 CD2 LEU A 63 -2.382 2.073 5.721 1.00 42.42 C ATOM 0 H LEU A 63 -0.148 4.124 9.604 1.00 62.10 H new ATOM 0 HA LEU A 63 -0.259 3.756 6.651 1.00 11.24 H new ATOM 0 HB2 LEU A 63 0.172 1.623 8.072 1.00 63.21 H new ATOM 0 HB3 LEU A 63 -1.496 1.825 8.571 1.00 63.21 H new ATOM 0 HG LEU A 63 -0.404 1.390 5.800 1.00 21.34 H new ATOM 0 HD11 LEU A 63 -2.027 -0.567 5.900 1.00 30.21 H new ATOM 0 HD12 LEU A 63 -0.848 -0.614 7.232 1.00 30.21 H new ATOM 0 HD13 LEU A 63 -2.506 -0.043 7.532 1.00 30.21 H new ATOM 0 HD21 LEU A 63 -2.635 1.504 4.826 1.00 42.42 H new ATOM 0 HD22 LEU A 63 -3.260 2.150 6.362 1.00 42.42 H new ATOM 0 HD23 LEU A 63 -2.053 3.072 5.435 1.00 42.42 H new ATOM 924 N VAL A 64 -2.189 5.322 6.999 1.00 32.33 N ATOM 925 CA VAL A 64 -3.348 6.197 7.085 1.00 54.34 C ATOM 926 C VAL A 64 -4.337 5.754 5.999 1.00 2.54 C ATOM 927 O VAL A 64 -3.964 5.121 5.003 1.00 30.03 O ATOM 928 CB VAL A 64 -2.921 7.680 6.938 1.00 73.13 C ATOM 929 CG1 VAL A 64 -3.917 8.626 7.621 1.00 70.14 C ATOM 930 CG2 VAL A 64 -1.511 7.980 7.472 1.00 51.22 C ATOM 0 H VAL A 64 -1.567 5.551 6.223 1.00 32.33 H new ATOM 0 HA VAL A 64 -3.831 6.122 8.059 1.00 54.34 H new ATOM 0 HB VAL A 64 -2.912 7.856 5.862 1.00 73.13 H new ATOM 0 HG11 VAL A 64 -3.584 9.656 7.497 1.00 70.14 H new ATOM 0 HG12 VAL A 64 -4.902 8.506 7.169 1.00 70.14 H new ATOM 0 HG13 VAL A 64 -3.974 8.389 8.683 1.00 70.14 H new ATOM 0 HG21 VAL A 64 -1.287 9.038 7.333 1.00 51.22 H new ATOM 0 HG22 VAL A 64 -1.464 7.736 8.533 1.00 51.22 H new ATOM 0 HG23 VAL A 64 -0.781 7.380 6.929 1.00 51.22 H new ATOM 940 N TYR A 65 -5.607 6.099 6.182 1.00 72.22 N ATOM 941 CA TYR A 65 -6.699 5.732 5.300 1.00 72.32 C ATOM 942 C TYR A 65 -7.777 6.800 5.359 1.00 30.33 C ATOM 943 O TYR A 65 -7.913 7.500 6.357 1.00 4.42 O ATOM 944 CB TYR A 65 -7.253 4.356 5.710 1.00 63.25 C ATOM 945 CG TYR A 65 -7.478 4.171 7.204 1.00 41.02 C ATOM 946 CD1 TYR A 65 -8.487 4.892 7.872 1.00 65.45 C ATOM 947 CD2 TYR A 65 -6.641 3.313 7.945 1.00 4.34 C ATOM 948 CE1 TYR A 65 -8.619 4.786 9.264 1.00 4.40 C ATOM 949 CE2 TYR A 65 -6.815 3.165 9.334 1.00 41.02 C ATOM 950 CZ TYR A 65 -7.802 3.911 10.005 1.00 72.24 C ATOM 951 OH TYR A 65 -8.026 3.748 11.334 1.00 41.05 O ATOM 0 H TYR A 65 -5.910 6.661 6.977 1.00 72.22 H new ATOM 0 HA TYR A 65 -6.342 5.662 4.272 1.00 72.32 H new ATOM 0 HB2 TYR A 65 -8.199 4.193 5.193 1.00 63.25 H new ATOM 0 HB3 TYR A 65 -6.564 3.586 5.364 1.00 63.25 H new ATOM 0 HD1 TYR A 65 -9.159 5.526 7.312 1.00 65.45 H new ATOM 0 HD2 TYR A 65 -5.859 2.764 7.442 1.00 4.34 H new ATOM 0 HE1 TYR A 65 -9.358 5.385 9.775 1.00 4.40 H new ATOM 0 HE2 TYR A 65 -6.190 2.478 9.886 1.00 41.02 H new ATOM 0 HH TYR A 65 -7.377 3.110 11.699 1.00 41.05 H new ATOM 960 N GLU A 66 -8.577 6.878 4.307 1.00 62.44 N ATOM 961 CA GLU A 66 -9.853 7.563 4.253 1.00 3.43 C ATOM 962 C GLU A 66 -10.662 6.915 3.134 1.00 70.35 C ATOM 963 O GLU A 66 -10.242 5.882 2.612 1.00 14.30 O ATOM 964 CB GLU A 66 -9.639 9.058 4.023 1.00 22.14 C ATOM 965 CG GLU A 66 -10.730 9.837 4.757 1.00 11.31 C ATOM 966 CD GLU A 66 -10.935 11.204 4.117 1.00 71.14 C ATOM 967 OE1 GLU A 66 -11.697 11.274 3.130 1.00 73.54 O ATOM 968 OE2 GLU A 66 -10.315 12.190 4.578 1.00 4.32 O ATOM 0 H GLU A 66 -8.336 6.439 3.418 1.00 62.44 H new ATOM 0 HA GLU A 66 -10.397 7.473 5.193 1.00 3.43 H new ATOM 0 HB2 GLU A 66 -8.655 9.357 4.384 1.00 22.14 H new ATOM 0 HB3 GLU A 66 -9.669 9.283 2.957 1.00 22.14 H new ATOM 0 HG2 GLU A 66 -11.664 9.275 4.734 1.00 11.31 H new ATOM 0 HG3 GLU A 66 -10.456 9.957 5.805 1.00 11.31 H new ATOM 973 N GLU A 67 -11.833 7.448 2.792 1.00 34.23 N ATOM 974 CA GLU A 67 -12.814 6.805 1.958 1.00 32.13 C ATOM 975 C GLU A 67 -13.287 7.748 0.854 1.00 44.34 C ATOM 976 O GLU A 67 -13.318 8.973 1.026 1.00 71.53 O ATOM 977 CB GLU A 67 -13.931 6.365 2.903 1.00 31.52 C ATOM 978 CG GLU A 67 -15.020 7.406 3.175 1.00 24.12 C ATOM 979 CD GLU A 67 -15.844 7.059 4.414 1.00 10.14 C ATOM 980 OE1 GLU A 67 -16.253 5.881 4.551 1.00 13.44 O ATOM 981 OE2 GLU A 67 -15.950 7.919 5.326 1.00 12.10 O ATOM 0 H GLU A 67 -12.124 8.374 3.106 1.00 34.23 H new ATOM 0 HA GLU A 67 -12.414 5.940 1.429 1.00 32.13 H new ATOM 0 HB2 GLU A 67 -14.402 5.473 2.489 1.00 31.52 H new ATOM 0 HB3 GLU A 67 -13.484 6.077 3.854 1.00 31.52 H new ATOM 0 HG2 GLU A 67 -14.561 8.386 3.307 1.00 24.12 H new ATOM 0 HG3 GLU A 67 -15.679 7.477 2.309 1.00 24.12 H new ATOM 986 N GLU A 68 -13.708 7.174 -0.270 1.00 43.44 N ATOM 987 CA GLU A 68 -14.203 7.923 -1.423 1.00 63.55 C ATOM 988 C GLU A 68 -15.713 8.175 -1.255 1.00 52.11 C ATOM 989 O GLU A 68 -16.535 7.735 -2.068 1.00 11.12 O ATOM 990 CB GLU A 68 -13.842 7.188 -2.729 1.00 51.04 C ATOM 991 CG GLU A 68 -13.585 8.159 -3.897 1.00 22.43 C ATOM 992 CD GLU A 68 -13.812 7.577 -5.311 1.00 23.54 C ATOM 993 OE1 GLU A 68 -14.264 6.414 -5.470 1.00 30.22 O ATOM 994 OE2 GLU A 68 -13.519 8.297 -6.298 1.00 25.44 O ATOM 0 H GLU A 68 -13.715 6.163 -0.408 1.00 43.44 H new ATOM 0 HA GLU A 68 -13.721 8.899 -1.483 1.00 63.55 H new ATOM 0 HB2 GLU A 68 -12.954 6.577 -2.566 1.00 51.04 H new ATOM 0 HB3 GLU A 68 -14.651 6.509 -2.996 1.00 51.04 H new ATOM 0 HG2 GLU A 68 -14.232 9.028 -3.773 1.00 22.43 H new ATOM 0 HG3 GLU A 68 -12.557 8.515 -3.831 1.00 22.43 H new