USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 454 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.0304) USER MOD Single : A 10 MET CE :methyl -119:sc= -1.28 (180deg=-4.84!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -3.19 F(o=-5.8!,f=-3.2) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.0714 X(o=0.071,f=0) USER MOD Single : A 37 HIS :FLIP no HD1:sc= 0.238 F(o=-1.9!,f=0.24) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0965 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -2.31 K(o=-2.3,f=-12!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 127:sc= 1.63 USER MOD Single : A 57 ASN : amide:sc=-0.00338 X(o=-0.0034,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 5.906 5.499 3.560 1.00 0.00 N ATOM 67 CA LEU A 8 4.516 5.515 3.118 1.00 0.00 C ATOM 68 C LEU A 8 3.726 4.381 3.763 1.00 0.00 C ATOM 69 O LEU A 8 4.288 3.351 4.136 1.00 0.00 O ATOM 70 CB LEU A 8 4.443 5.400 1.595 1.00 0.00 C ATOM 71 CG LEU A 8 3.192 4.725 1.031 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.988 5.647 1.153 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.411 4.320 -0.419 1.00 0.00 C ATOM 0 HA LEU A 8 4.074 6.462 3.426 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.513 6.402 1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.317 4.847 1.250 1.00 0.00 H new ATOM 0 HG LEU A 8 2.995 3.824 1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.107 5.150 0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.818 5.886 2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.175 6.566 0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.510 3.841 -0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.634 5.205 -1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.246 3.623 -0.480 1.00 0.00 H new ATOM 85 N LYS A 9 2.417 4.576 3.891 1.00 0.00 N ATOM 86 CA LYS A 9 1.548 3.569 4.487 1.00 0.00 C ATOM 87 C LYS A 9 0.278 3.388 3.661 1.00 0.00 C ATOM 88 O LYS A 9 -0.277 4.355 3.141 1.00 0.00 O ATOM 89 CB LYS A 9 1.185 3.963 5.921 1.00 0.00 C ATOM 90 CG LYS A 9 2.267 3.635 6.934 1.00 0.00 C ATOM 91 CD LYS A 9 1.677 3.336 8.303 1.00 0.00 C ATOM 92 CE LYS A 9 0.888 2.036 8.297 1.00 0.00 C ATOM 93 NZ LYS A 9 0.567 1.576 9.676 1.00 0.00 N ATOM 0 H LYS A 9 1.935 5.423 3.589 1.00 0.00 H new ATOM 0 HA LYS A 9 2.088 2.622 4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.980 5.033 5.954 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.265 3.454 6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.842 2.775 6.589 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.961 4.472 7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.478 3.274 9.040 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.027 4.156 8.607 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.036 2.175 7.736 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.461 1.266 7.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.029 0.687 9.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.449 1.419 10.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.002 2.300 10.160 1.00 0.00 H new ATOM 107 N MET A 10 -0.176 2.144 3.547 1.00 0.00 N ATOM 108 CA MET A 10 -1.382 1.838 2.787 1.00 0.00 C ATOM 109 C MET A 10 -2.244 0.818 3.522 1.00 0.00 C ATOM 110 O MET A 10 -1.735 -0.001 4.287 1.00 0.00 O ATOM 111 CB MET A 10 -1.015 1.308 1.399 1.00 0.00 C ATOM 112 CG MET A 10 -0.387 2.356 0.495 1.00 0.00 C ATOM 113 SD MET A 10 -0.457 1.900 -1.249 1.00 0.00 S ATOM 114 CE MET A 10 -1.781 2.962 -1.823 1.00 0.00 C ATOM 0 H MET A 10 0.273 1.332 3.971 1.00 0.00 H new ATOM 0 HA MET A 10 -1.955 2.759 2.677 1.00 0.00 H new ATOM 0 HB2 MET A 10 -0.323 0.473 1.509 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.912 0.917 0.919 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.898 3.308 0.639 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.653 2.506 0.786 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.597 2.350 -2.207 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.143 3.572 -0.995 1.00 0.00 H new ATOM 0 HE3 MET A 10 -1.409 3.611 -2.616 1.00 0.00 H new ATOM 124 N GLN A 11 -3.551 0.874 3.286 1.00 0.00 N ATOM 125 CA GLN A 11 -4.483 -0.046 3.928 1.00 0.00 C ATOM 126 C GLN A 11 -4.914 -1.146 2.963 1.00 0.00 C ATOM 127 O GLN A 11 -4.906 -0.957 1.747 1.00 0.00 O ATOM 128 CB GLN A 11 -5.710 0.711 4.438 1.00 0.00 C ATOM 129 CG GLN A 11 -6.452 1.470 3.349 1.00 0.00 C ATOM 130 CD GLN A 11 -7.465 2.450 3.908 1.00 0.00 C ATOM 131 OE1 GLN A 11 -7.616 2.580 5.123 1.00 0.00 O ATOM 132 NE2 GLN A 11 -8.166 3.147 3.021 1.00 0.00 N ATOM 0 H GLN A 11 -3.988 1.546 2.656 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.973 -0.509 4.773 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.394 0.004 4.907 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.398 1.413 5.211 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.733 2.009 2.732 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.961 0.759 2.698 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.008 3.007 2.023 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.862 3.822 3.338 1.00 0.00 H new ATOM 141 N VAL A 12 -5.289 -2.296 3.514 1.00 0.00 N ATOM 142 CA VAL A 12 -5.724 -3.426 2.703 1.00 0.00 C ATOM 143 C VAL A 12 -7.217 -3.347 2.406 1.00 0.00 C ATOM 144 O VAL A 12 -8.000 -2.867 3.227 1.00 0.00 O ATOM 145 CB VAL A 12 -5.420 -4.767 3.398 1.00 0.00 C ATOM 146 CG1 VAL A 12 -5.755 -5.933 2.481 1.00 0.00 C ATOM 147 CG2 VAL A 12 -3.964 -4.822 3.835 1.00 0.00 C ATOM 0 H VAL A 12 -5.300 -2.469 4.519 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.167 -3.376 1.767 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.046 -4.845 4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.533 -6.871 2.990 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.814 -5.901 2.224 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.158 -5.864 1.571 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.767 -5.776 4.324 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.318 -4.721 2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.762 -4.008 4.532 1.00 0.00 H new ATOM 157 N LEU A 13 -7.606 -3.822 1.228 1.00 0.00 N ATOM 158 CA LEU A 13 -9.007 -3.806 0.822 1.00 0.00 C ATOM 159 C LEU A 13 -9.512 -5.220 0.552 1.00 0.00 C ATOM 160 O LEU A 13 -10.718 -5.456 0.475 1.00 0.00 O ATOM 161 CB LEU A 13 -9.187 -2.942 -0.427 1.00 0.00 C ATOM 162 CG LEU A 13 -9.510 -1.467 -0.182 1.00 0.00 C ATOM 163 CD1 LEU A 13 -9.242 -0.647 -1.434 1.00 0.00 C ATOM 164 CD2 LEU A 13 -10.955 -1.305 0.265 1.00 0.00 C ATOM 0 H LEU A 13 -6.971 -4.223 0.537 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.591 -3.381 1.638 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.274 -3.000 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.986 -3.373 -1.030 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.861 -1.100 0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.477 0.400 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.192 -0.738 -1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.865 -1.014 -2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.167 -0.249 0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.620 -1.689 -0.508 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.114 -1.860 1.189 1.00 0.00 H new ATOM 176 N TYR A 14 -8.582 -6.158 0.411 1.00 0.00 N ATOM 177 CA TYR A 14 -8.932 -7.549 0.150 1.00 0.00 C ATOM 178 C TYR A 14 -7.954 -8.496 0.840 1.00 0.00 C ATOM 179 O TYR A 14 -6.739 -8.329 0.741 1.00 0.00 O ATOM 180 CB TYR A 14 -8.946 -7.819 -1.355 1.00 0.00 C ATOM 181 CG TYR A 14 -9.779 -6.832 -2.140 1.00 0.00 C ATOM 182 CD1 TYR A 14 -9.265 -5.592 -2.502 1.00 0.00 C ATOM 183 CD2 TYR A 14 -11.080 -7.137 -2.520 1.00 0.00 C ATOM 184 CE1 TYR A 14 -10.023 -4.686 -3.218 1.00 0.00 C ATOM 185 CE2 TYR A 14 -11.845 -6.238 -3.238 1.00 0.00 C ATOM 186 CZ TYR A 14 -11.312 -5.014 -3.584 1.00 0.00 C ATOM 187 OH TYR A 14 -12.070 -4.115 -4.298 1.00 0.00 O ATOM 0 H TYR A 14 -7.580 -5.980 0.473 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.928 -7.729 0.554 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.922 -7.796 -1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.327 -8.825 -1.532 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.256 -5.333 -2.219 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.501 -8.094 -2.249 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.609 -3.726 -3.490 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -12.854 -6.492 -3.527 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.953 -4.501 -4.476 1.00 0.00 H new ATOM 197 N GLU A 15 -8.495 -9.490 1.537 1.00 0.00 N ATOM 198 CA GLU A 15 -7.671 -10.464 2.243 1.00 0.00 C ATOM 199 C GLU A 15 -6.863 -11.307 1.260 1.00 0.00 C ATOM 200 O GLU A 15 -7.422 -11.951 0.372 1.00 0.00 O ATOM 201 CB GLU A 15 -8.545 -11.371 3.111 1.00 0.00 C ATOM 202 CG GLU A 15 -7.759 -12.418 3.881 1.00 0.00 C ATOM 203 CD GLU A 15 -8.620 -13.585 4.326 1.00 0.00 C ATOM 204 OE1 GLU A 15 -8.746 -14.557 3.552 1.00 0.00 O ATOM 205 OE2 GLU A 15 -9.168 -13.525 5.446 1.00 0.00 O ATOM 0 H GLU A 15 -9.500 -9.642 1.628 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.978 -9.919 2.883 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.103 -10.756 3.817 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.276 -11.872 2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.946 -12.789 3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.303 -11.954 4.755 1.00 0.00 H new ATOM 212 N PHE A 16 -5.545 -11.298 1.427 1.00 0.00 N ATOM 213 CA PHE A 16 -4.659 -12.060 0.555 1.00 0.00 C ATOM 214 C PHE A 16 -3.962 -13.176 1.328 1.00 0.00 C ATOM 215 O PHE A 16 -3.345 -12.934 2.365 1.00 0.00 O ATOM 216 CB PHE A 16 -3.617 -11.137 -0.082 1.00 0.00 C ATOM 217 CG PHE A 16 -2.631 -11.859 -0.955 1.00 0.00 C ATOM 218 CD1 PHE A 16 -3.021 -12.381 -2.178 1.00 0.00 C ATOM 219 CD2 PHE A 16 -1.314 -12.014 -0.554 1.00 0.00 C ATOM 220 CE1 PHE A 16 -2.116 -13.046 -2.983 1.00 0.00 C ATOM 221 CE2 PHE A 16 -0.404 -12.678 -1.356 1.00 0.00 C ATOM 222 CZ PHE A 16 -0.806 -13.193 -2.572 1.00 0.00 C ATOM 0 H PHE A 16 -5.067 -10.772 2.158 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.264 -12.510 -0.232 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.129 -10.379 -0.675 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.077 -10.613 0.707 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -4.044 -12.267 -2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.994 -11.612 0.396 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.433 -13.450 -3.933 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.620 -12.793 -1.032 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.097 -13.710 -3.201 1.00 0.00 H new ATOM 232 N GLU A 17 -4.066 -14.398 0.815 1.00 0.00 N ATOM 233 CA GLU A 17 -3.447 -15.551 1.458 1.00 0.00 C ATOM 234 C GLU A 17 -2.066 -15.826 0.869 1.00 0.00 C ATOM 235 O GLU A 17 -1.945 -16.308 -0.257 1.00 0.00 O ATOM 236 CB GLU A 17 -4.335 -16.787 1.304 1.00 0.00 C ATOM 237 CG GLU A 17 -3.958 -17.927 2.234 1.00 0.00 C ATOM 238 CD GLU A 17 -4.476 -19.269 1.753 1.00 0.00 C ATOM 239 OE1 GLU A 17 -3.829 -19.872 0.871 1.00 0.00 O ATOM 240 OE2 GLU A 17 -5.527 -19.715 2.257 1.00 0.00 O ATOM 0 H GLU A 17 -4.573 -14.615 -0.043 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.332 -15.325 2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.371 -16.505 1.490 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.280 -17.137 0.273 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.873 -17.972 2.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.354 -17.725 3.229 1.00 0.00 H new ATOM 247 N ALA A 18 -1.028 -15.517 1.638 1.00 0.00 N ATOM 248 CA ALA A 18 0.343 -15.732 1.194 1.00 0.00 C ATOM 249 C ALA A 18 0.618 -17.213 0.958 1.00 0.00 C ATOM 250 O ALA A 18 0.592 -18.015 1.891 1.00 0.00 O ATOM 251 CB ALA A 18 1.323 -15.168 2.213 1.00 0.00 C ATOM 0 H ALA A 18 -1.111 -15.117 2.572 1.00 0.00 H new ATOM 0 HA ALA A 18 0.478 -15.208 0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.343 -15.336 1.868 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.151 -14.098 2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.178 -15.666 3.172 1.00 0.00 H new ATOM 257 N ARG A 19 0.880 -17.569 -0.295 1.00 0.00 N ATOM 258 CA ARG A 19 1.157 -18.955 -0.654 1.00 0.00 C ATOM 259 C ARG A 19 2.579 -19.105 -1.187 1.00 0.00 C ATOM 260 O ARG A 19 2.840 -19.925 -2.066 1.00 0.00 O ATOM 261 CB ARG A 19 0.154 -19.443 -1.702 1.00 0.00 C ATOM 262 CG ARG A 19 0.356 -18.821 -3.074 1.00 0.00 C ATOM 263 CD ARG A 19 -0.849 -19.053 -3.973 1.00 0.00 C ATOM 264 NE ARG A 19 -0.735 -20.298 -4.729 1.00 0.00 N ATOM 265 CZ ARG A 19 -1.042 -21.491 -4.231 1.00 0.00 C ATOM 266 NH1 ARG A 19 -1.478 -21.600 -2.983 1.00 0.00 N ATOM 267 NH2 ARG A 19 -0.912 -22.577 -4.981 1.00 0.00 N ATOM 0 H ARG A 19 0.906 -16.917 -1.079 1.00 0.00 H new ATOM 0 HA ARG A 19 1.058 -19.563 0.245 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.231 -20.527 -1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.856 -19.221 -1.357 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.531 -17.750 -2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.246 -19.245 -3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.754 -19.078 -3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.952 -18.217 -4.665 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.402 -20.249 -5.692 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.578 -20.767 -2.403 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.713 -22.517 -2.603 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.576 -22.497 -5.941 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.148 -23.492 -4.598 1.00 0.00 H new ATOM 281 N ASN A 20 3.494 -18.306 -0.648 1.00 0.00 N ATOM 282 CA ASN A 20 4.890 -18.349 -1.070 1.00 0.00 C ATOM 283 C ASN A 20 5.817 -17.964 0.079 1.00 0.00 C ATOM 284 O ASN A 20 5.440 -17.235 0.997 1.00 0.00 O ATOM 285 CB ASN A 20 5.114 -17.411 -2.257 1.00 0.00 C ATOM 286 CG ASN A 20 3.925 -17.373 -3.198 1.00 0.00 C ATOM 287 OD1 ASN A 20 2.904 -16.607 -2.830 1.00 0.00 O flip ATOM 288 ND2 ASN A 20 3.924 -18.026 -4.242 1.00 0.00 N flip ATOM 0 H ASN A 20 3.295 -17.621 0.081 1.00 0.00 H new ATOM 0 HA ASN A 20 5.121 -19.370 -1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.314 -16.405 -1.888 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.999 -17.731 -2.807 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.731 -18.601 -4.485 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.116 -17.992 -4.864 1.00 0.00 H new ATOM 295 N PRO A 21 7.061 -18.464 0.028 1.00 0.00 N ATOM 296 CA PRO A 21 8.069 -18.185 1.056 1.00 0.00 C ATOM 297 C PRO A 21 8.544 -16.737 1.023 1.00 0.00 C ATOM 298 O PRO A 21 9.429 -16.347 1.785 1.00 0.00 O ATOM 299 CB PRO A 21 9.215 -19.133 0.694 1.00 0.00 C ATOM 300 CG PRO A 21 9.058 -19.377 -0.767 1.00 0.00 C ATOM 301 CD PRO A 21 7.579 -19.339 -1.036 1.00 0.00 C ATOM 0 HA PRO A 21 7.678 -18.332 2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.184 -18.687 0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.153 -20.063 1.259 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.580 -18.617 -1.348 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.482 -20.341 -1.050 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.361 -18.940 -2.026 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.136 -20.334 -0.989 1.00 0.00 H new ATOM 309 N ARG A 22 7.951 -15.943 0.137 1.00 0.00 N ATOM 310 CA ARG A 22 8.315 -14.538 0.005 1.00 0.00 C ATOM 311 C ARG A 22 7.076 -13.649 0.042 1.00 0.00 C ATOM 312 O ARG A 22 7.069 -12.554 -0.518 1.00 0.00 O ATOM 313 CB ARG A 22 9.082 -14.308 -1.298 1.00 0.00 C ATOM 314 CG ARG A 22 8.399 -14.901 -2.520 1.00 0.00 C ATOM 315 CD ARG A 22 7.458 -13.900 -3.172 1.00 0.00 C ATOM 316 NE ARG A 22 7.085 -14.302 -4.526 1.00 0.00 N ATOM 317 CZ ARG A 22 7.899 -14.204 -5.572 1.00 0.00 C ATOM 318 NH1 ARG A 22 9.124 -13.721 -5.420 1.00 0.00 N ATOM 319 NH2 ARG A 22 7.487 -14.591 -6.772 1.00 0.00 N ATOM 0 H ARG A 22 7.216 -16.250 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 22 8.955 -14.274 0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.212 -13.236 -1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.079 -14.740 -1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.152 -15.218 -3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.841 -15.791 -2.230 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.559 -13.798 -2.564 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.935 -12.921 -3.203 1.00 0.00 H new ATOM 0 HE ARG A 22 6.149 -14.678 -4.677 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.444 -13.423 -4.498 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.747 -13.647 -6.225 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.545 -14.964 -6.892 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.112 -14.516 -7.575 1.00 0.00 H new ATOM 333 N GLU A 23 6.028 -14.130 0.705 1.00 0.00 N ATOM 334 CA GLU A 23 4.783 -13.379 0.813 1.00 0.00 C ATOM 335 C GLU A 23 4.262 -13.394 2.247 1.00 0.00 C ATOM 336 O GLU A 23 4.631 -14.256 3.046 1.00 0.00 O ATOM 337 CB GLU A 23 3.728 -13.960 -0.130 1.00 0.00 C ATOM 338 CG GLU A 23 4.041 -13.744 -1.601 1.00 0.00 C ATOM 339 CD GLU A 23 2.814 -13.868 -2.484 1.00 0.00 C ATOM 340 OE1 GLU A 23 1.843 -14.528 -2.059 1.00 0.00 O ATOM 341 OE2 GLU A 23 2.825 -13.306 -3.598 1.00 0.00 O ATOM 0 H GLU A 23 6.017 -15.035 1.175 1.00 0.00 H new ATOM 0 HA GLU A 23 4.985 -12.346 0.528 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.633 -15.029 0.059 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.762 -13.509 0.097 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.481 -12.755 -1.733 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.788 -14.471 -1.920 1.00 0.00 H new ATOM 348 N LEU A 24 3.403 -12.432 2.568 1.00 0.00 N ATOM 349 CA LEU A 24 2.830 -12.333 3.906 1.00 0.00 C ATOM 350 C LEU A 24 1.306 -12.330 3.847 1.00 0.00 C ATOM 351 O LEU A 24 0.709 -11.727 2.955 1.00 0.00 O ATOM 352 CB LEU A 24 3.327 -11.064 4.601 1.00 0.00 C ATOM 353 CG LEU A 24 2.698 -10.753 5.960 1.00 0.00 C ATOM 354 CD1 LEU A 24 3.445 -11.474 7.071 1.00 0.00 C ATOM 355 CD2 LEU A 24 2.684 -9.252 6.210 1.00 0.00 C ATOM 0 H LEU A 24 3.088 -11.710 1.920 1.00 0.00 H new ATOM 0 HA LEU A 24 3.151 -13.204 4.478 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.406 -11.145 4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.149 -10.217 3.938 1.00 0.00 H new ATOM 0 HG LEU A 24 1.668 -11.109 5.953 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.983 -11.241 8.031 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.402 -12.550 6.900 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.485 -11.149 7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.233 -9.049 7.181 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.705 -8.872 6.198 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.104 -8.759 5.430 1.00 0.00 H new ATOM 367 N THR A 25 0.681 -13.008 4.805 1.00 0.00 N ATOM 368 CA THR A 25 -0.773 -13.084 4.864 1.00 0.00 C ATOM 369 C THR A 25 -1.365 -11.824 5.486 1.00 0.00 C ATOM 370 O THR A 25 -1.068 -11.489 6.633 1.00 0.00 O ATOM 371 CB THR A 25 -1.240 -14.310 5.671 1.00 0.00 C ATOM 372 OG1 THR A 25 -0.700 -15.507 5.099 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.759 -14.395 5.696 1.00 0.00 C ATOM 0 H THR A 25 1.160 -13.513 5.551 1.00 0.00 H new ATOM 0 HA THR A 25 -1.126 -13.179 3.837 1.00 0.00 H new ATOM 0 HB THR A 25 -0.881 -14.202 6.695 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.000 -16.282 5.618 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.065 -15.269 6.272 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.166 -13.495 6.158 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.135 -14.482 4.677 1.00 0.00 H new ATOM 381 N VAL A 26 -2.203 -11.130 4.724 1.00 0.00 N ATOM 382 CA VAL A 26 -2.838 -9.908 5.202 1.00 0.00 C ATOM 383 C VAL A 26 -4.358 -10.022 5.151 1.00 0.00 C ATOM 384 O VAL A 26 -4.903 -10.890 4.470 1.00 0.00 O ATOM 385 CB VAL A 26 -2.398 -8.686 4.375 1.00 0.00 C ATOM 386 CG1 VAL A 26 -0.888 -8.513 4.440 1.00 0.00 C ATOM 387 CG2 VAL A 26 -2.865 -8.822 2.934 1.00 0.00 C ATOM 0 H VAL A 26 -2.458 -11.393 3.772 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.521 -9.771 6.236 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.861 -7.796 4.801 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.596 -7.645 3.850 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.583 -8.367 5.476 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.402 -9.403 4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.545 -7.950 2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.432 -9.721 2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.952 -8.893 2.909 1.00 0.00 H new ATOM 397 N VAL A 27 -5.037 -9.138 5.875 1.00 0.00 N ATOM 398 CA VAL A 27 -6.494 -9.138 5.912 1.00 0.00 C ATOM 399 C VAL A 27 -7.054 -7.783 5.493 1.00 0.00 C ATOM 400 O VAL A 27 -6.350 -6.774 5.522 1.00 0.00 O ATOM 401 CB VAL A 27 -7.021 -9.487 7.316 1.00 0.00 C ATOM 402 CG1 VAL A 27 -6.596 -10.893 7.712 1.00 0.00 C ATOM 403 CG2 VAL A 27 -6.534 -8.467 8.335 1.00 0.00 C ATOM 0 H VAL A 27 -4.601 -8.412 6.444 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.828 -9.900 5.208 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.110 -9.455 7.295 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.978 -11.122 8.707 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.998 -11.610 6.996 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.508 -10.956 7.717 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.915 -8.728 9.322 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.444 -8.465 8.356 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.893 -7.476 8.058 1.00 0.00 H new ATOM 413 N GLN A 28 -8.325 -7.768 5.105 1.00 0.00 N ATOM 414 CA GLN A 28 -8.979 -6.537 4.680 1.00 0.00 C ATOM 415 C GLN A 28 -9.071 -5.543 5.833 1.00 0.00 C ATOM 416 O GLN A 28 -9.250 -5.930 6.987 1.00 0.00 O ATOM 417 CB GLN A 28 -10.378 -6.838 4.138 1.00 0.00 C ATOM 418 CG GLN A 28 -11.195 -5.592 3.837 1.00 0.00 C ATOM 419 CD GLN A 28 -12.658 -5.900 3.587 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.508 -5.677 4.450 1.00 0.00 O ATOM 421 NE2 GLN A 28 -12.961 -6.415 2.401 1.00 0.00 N ATOM 0 H GLN A 28 -8.922 -8.595 5.076 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.378 -6.092 3.887 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.286 -7.431 3.228 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.916 -7.449 4.863 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.112 -4.897 4.672 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.778 -5.091 2.963 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.225 -6.584 1.715 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.930 -6.642 2.176 1.00 0.00 H new ATOM 430 N GLY A 29 -8.946 -4.258 5.513 1.00 0.00 N ATOM 431 CA GLY A 29 -9.016 -3.229 6.533 1.00 0.00 C ATOM 432 C GLY A 29 -7.683 -2.996 7.215 1.00 0.00 C ATOM 433 O GLY A 29 -7.327 -1.859 7.523 1.00 0.00 O ATOM 0 H GLY A 29 -8.797 -3.912 4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.357 -2.297 6.082 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.758 -3.512 7.280 1.00 0.00 H new ATOM 437 N GLU A 30 -6.944 -4.075 7.452 1.00 0.00 N ATOM 438 CA GLU A 30 -5.643 -3.982 8.104 1.00 0.00 C ATOM 439 C GLU A 30 -4.735 -3.000 7.368 1.00 0.00 C ATOM 440 O GLU A 30 -4.774 -2.900 6.142 1.00 0.00 O ATOM 441 CB GLU A 30 -4.979 -5.359 8.167 1.00 0.00 C ATOM 442 CG GLU A 30 -3.487 -5.303 8.445 1.00 0.00 C ATOM 443 CD GLU A 30 -2.940 -6.620 8.962 1.00 0.00 C ATOM 444 OE1 GLU A 30 -3.049 -6.871 10.180 1.00 0.00 O ATOM 445 OE2 GLU A 30 -2.403 -7.399 8.147 1.00 0.00 O ATOM 0 H GLU A 30 -7.224 -5.024 7.202 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.799 -3.616 9.119 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.463 -5.951 8.944 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.145 -5.877 7.222 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.961 -5.029 7.530 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.286 -4.519 9.175 1.00 0.00 H new ATOM 452 N LYS A 31 -3.918 -2.278 8.127 1.00 0.00 N ATOM 453 CA LYS A 31 -2.998 -1.304 7.550 1.00 0.00 C ATOM 454 C LYS A 31 -1.553 -1.773 7.687 1.00 0.00 C ATOM 455 O LYS A 31 -1.195 -2.438 8.660 1.00 0.00 O ATOM 456 CB LYS A 31 -3.171 0.056 8.229 1.00 0.00 C ATOM 457 CG LYS A 31 -4.573 0.297 8.760 1.00 0.00 C ATOM 458 CD LYS A 31 -4.896 1.780 8.831 1.00 0.00 C ATOM 459 CE LYS A 31 -4.356 2.407 10.107 1.00 0.00 C ATOM 460 NZ LYS A 31 -2.976 2.937 9.924 1.00 0.00 N ATOM 0 H LYS A 31 -3.874 -2.349 9.144 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.230 -1.206 6.490 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.461 0.134 9.053 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.921 0.843 7.517 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.297 -0.204 8.117 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.668 -0.145 9.752 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.470 2.288 7.966 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.976 1.921 8.784 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.016 3.215 10.422 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.357 1.665 10.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.382 2.642 10.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.575 2.564 9.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.006 3.976 9.880 1.00 0.00 H new ATOM 474 N LEU A 32 -0.727 -1.421 6.708 1.00 0.00 N ATOM 475 CA LEU A 32 0.681 -1.805 6.720 1.00 0.00 C ATOM 476 C LEU A 32 1.560 -0.664 6.217 1.00 0.00 C ATOM 477 O LEU A 32 1.059 0.365 5.765 1.00 0.00 O ATOM 478 CB LEU A 32 0.898 -3.049 5.858 1.00 0.00 C ATOM 479 CG LEU A 32 0.026 -4.259 6.193 1.00 0.00 C ATOM 480 CD1 LEU A 32 -0.195 -5.118 4.957 1.00 0.00 C ATOM 481 CD2 LEU A 32 0.657 -5.079 7.309 1.00 0.00 C ATOM 0 H LEU A 32 -1.007 -0.871 5.896 1.00 0.00 H new ATOM 0 HA LEU A 32 0.962 -2.030 7.749 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.725 -2.779 4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.944 -3.346 5.941 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.943 -3.899 6.537 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.818 -5.974 5.216 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.692 -4.527 4.187 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.766 -5.469 4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.022 -5.936 7.534 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.640 -5.428 6.993 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.761 -4.461 8.201 1.00 0.00 H new ATOM 493 N GLU A 33 2.873 -0.856 6.299 1.00 0.00 N ATOM 494 CA GLU A 33 3.821 0.157 5.851 1.00 0.00 C ATOM 495 C GLU A 33 4.536 -0.291 4.579 1.00 0.00 C ATOM 496 O GLU A 33 5.141 -1.362 4.537 1.00 0.00 O ATOM 497 CB GLU A 33 4.847 0.449 6.949 1.00 0.00 C ATOM 498 CG GLU A 33 6.188 0.925 6.417 1.00 0.00 C ATOM 499 CD GLU A 33 6.991 1.684 7.456 1.00 0.00 C ATOM 500 OE1 GLU A 33 6.448 2.648 8.035 1.00 0.00 O ATOM 501 OE2 GLU A 33 8.161 1.316 7.689 1.00 0.00 O ATOM 0 H GLU A 33 3.304 -1.703 6.671 1.00 0.00 H new ATOM 0 HA GLU A 33 3.263 1.068 5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.442 1.206 7.621 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.000 -0.453 7.541 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.764 0.066 6.074 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.024 1.566 5.550 1.00 0.00 H new ATOM 508 N VAL A 34 4.460 0.537 3.542 1.00 0.00 N ATOM 509 CA VAL A 34 5.099 0.228 2.268 1.00 0.00 C ATOM 510 C VAL A 34 6.606 0.443 2.343 1.00 0.00 C ATOM 511 O VAL A 34 7.074 1.479 2.817 1.00 0.00 O ATOM 512 CB VAL A 34 4.524 1.090 1.128 1.00 0.00 C ATOM 513 CG1 VAL A 34 5.155 0.706 -0.202 1.00 0.00 C ATOM 514 CG2 VAL A 34 3.010 0.953 1.069 1.00 0.00 C ATOM 0 H VAL A 34 3.962 1.427 3.559 1.00 0.00 H new ATOM 0 HA VAL A 34 4.895 -0.822 2.058 1.00 0.00 H new ATOM 0 HB VAL A 34 4.764 2.134 1.328 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.737 1.325 -0.995 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.233 0.860 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.948 -0.343 -0.413 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.620 1.568 0.258 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.746 -0.090 0.892 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.578 1.282 2.014 1.00 0.00 H new ATOM 524 N LEU A 35 7.363 -0.542 1.872 1.00 0.00 N ATOM 525 CA LEU A 35 8.819 -0.461 1.884 1.00 0.00 C ATOM 526 C LEU A 35 9.368 -0.296 0.470 1.00 0.00 C ATOM 527 O LEU A 35 10.219 0.557 0.219 1.00 0.00 O ATOM 528 CB LEU A 35 9.414 -1.713 2.531 1.00 0.00 C ATOM 529 CG LEU A 35 9.050 -1.948 3.997 1.00 0.00 C ATOM 530 CD1 LEU A 35 9.259 -3.407 4.372 1.00 0.00 C ATOM 531 CD2 LEU A 35 9.871 -1.040 4.902 1.00 0.00 C ATOM 0 H LEU A 35 6.992 -1.406 1.477 1.00 0.00 H new ATOM 0 HA LEU A 35 9.104 0.414 2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.096 -2.582 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.500 -1.658 2.451 1.00 0.00 H new ATOM 0 HG LEU A 35 7.996 -1.707 4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.995 -3.555 5.419 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.628 -4.038 3.746 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.304 -3.676 4.220 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.599 -1.221 5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.931 -1.250 4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.671 0.002 4.650 1.00 0.00 H new ATOM 543 N ASP A 36 8.872 -1.116 -0.450 1.00 0.00 N ATOM 544 CA ASP A 36 9.309 -1.059 -1.840 1.00 0.00 C ATOM 545 C ASP A 36 8.113 -1.021 -2.786 1.00 0.00 C ATOM 546 O ASP A 36 7.561 -2.061 -3.148 1.00 0.00 O ATOM 547 CB ASP A 36 10.196 -2.261 -2.168 1.00 0.00 C ATOM 548 CG ASP A 36 10.713 -2.228 -3.592 1.00 0.00 C ATOM 549 OD1 ASP A 36 9.927 -2.522 -4.517 1.00 0.00 O ATOM 550 OD2 ASP A 36 11.905 -1.907 -3.783 1.00 0.00 O ATOM 0 H ASP A 36 8.167 -1.828 -0.258 1.00 0.00 H new ATOM 0 HA ASP A 36 9.885 -0.144 -1.976 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.040 -2.285 -1.479 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.631 -3.180 -2.011 1.00 0.00 H new ATOM 555 N HIS A 37 7.715 0.184 -3.181 1.00 0.00 N ATOM 556 CA HIS A 37 6.583 0.358 -4.084 1.00 0.00 C ATOM 557 C HIS A 37 7.059 0.706 -5.491 1.00 0.00 C ATOM 558 O HIS A 37 6.486 1.570 -6.155 1.00 0.00 O ATOM 559 CB HIS A 37 5.651 1.452 -3.563 1.00 0.00 C ATOM 560 CG HIS A 37 6.364 2.708 -3.167 1.00 0.00 C ATOM 561 ND1 HIS A 37 7.262 2.943 -2.181 1.00 0.00 N flip ATOM 562 CD2 HIS A 37 6.185 3.912 -3.814 1.00 0.00 C flip ATOM 563 CE1 HIS A 37 7.605 4.271 -2.251 1.00 0.00 C flip ATOM 564 NE2 HIS A 37 6.942 4.833 -3.245 1.00 0.00 N flip ATOM 0 H HIS A 37 8.160 1.055 -2.890 1.00 0.00 H new ATOM 0 HA HIS A 37 6.036 -0.584 -4.127 1.00 0.00 H new ATOM 0 HB2 HIS A 37 4.916 1.688 -4.332 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.101 1.070 -2.703 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.528 4.077 -4.655 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.304 4.774 -1.599 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.004 5.812 -3.526 1.00 0.00 H new ATOM 573 N SER A 38 8.110 0.028 -5.940 1.00 0.00 N ATOM 574 CA SER A 38 8.666 0.269 -7.266 1.00 0.00 C ATOM 575 C SER A 38 8.236 -0.823 -8.242 1.00 0.00 C ATOM 576 O SER A 38 7.589 -0.549 -9.253 1.00 0.00 O ATOM 577 CB SER A 38 10.193 0.335 -7.199 1.00 0.00 C ATOM 578 OG SER A 38 10.729 -0.838 -6.610 1.00 0.00 O ATOM 0 H SER A 38 8.594 -0.693 -5.405 1.00 0.00 H new ATOM 0 HA SER A 38 8.284 1.225 -7.624 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.599 0.460 -8.203 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.497 1.208 -6.621 1.00 0.00 H new ATOM 0 HG SER A 38 11.706 -0.772 -6.580 1.00 0.00 H new ATOM 584 N LYS A 39 8.599 -2.062 -7.931 1.00 0.00 N ATOM 585 CA LYS A 39 8.251 -3.197 -8.777 1.00 0.00 C ATOM 586 C LYS A 39 6.744 -3.429 -8.784 1.00 0.00 C ATOM 587 O LYS A 39 6.018 -2.877 -7.957 1.00 0.00 O ATOM 588 CB LYS A 39 8.970 -4.459 -8.295 1.00 0.00 C ATOM 589 CG LYS A 39 10.373 -4.613 -8.857 1.00 0.00 C ATOM 590 CD LYS A 39 11.397 -3.880 -8.008 1.00 0.00 C ATOM 591 CE LYS A 39 12.818 -4.261 -8.395 1.00 0.00 C ATOM 592 NZ LYS A 39 13.829 -3.452 -7.660 1.00 0.00 N ATOM 0 H LYS A 39 9.135 -2.306 -7.098 1.00 0.00 H new ATOM 0 HA LYS A 39 8.571 -2.971 -9.794 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.024 -4.443 -7.206 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.379 -5.332 -8.572 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.631 -5.671 -8.908 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.402 -4.228 -9.876 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.264 -2.804 -8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.231 -4.111 -6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.979 -5.319 -8.188 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.952 -4.122 -9.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.784 -3.742 -7.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.692 -2.444 -7.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.718 -3.604 -6.637 1.00 0.00 H new ATOM 606 N ARG A 40 6.280 -4.250 -9.721 1.00 0.00 N ATOM 607 CA ARG A 40 4.859 -4.555 -9.834 1.00 0.00 C ATOM 608 C ARG A 40 4.232 -4.744 -8.455 1.00 0.00 C ATOM 609 O ARG A 40 3.261 -4.071 -8.107 1.00 0.00 O ATOM 610 CB ARG A 40 4.651 -5.814 -10.677 1.00 0.00 C ATOM 611 CG ARG A 40 3.191 -6.112 -10.978 1.00 0.00 C ATOM 612 CD ARG A 40 3.050 -7.187 -12.044 1.00 0.00 C ATOM 613 NE ARG A 40 3.396 -8.512 -11.535 1.00 0.00 N ATOM 614 CZ ARG A 40 3.566 -9.576 -12.311 1.00 0.00 C ATOM 615 NH1 ARG A 40 3.424 -9.471 -13.625 1.00 0.00 N ATOM 616 NH2 ARG A 40 3.880 -10.747 -11.773 1.00 0.00 N ATOM 0 H ARG A 40 6.868 -4.716 -10.413 1.00 0.00 H new ATOM 0 HA ARG A 40 4.370 -3.713 -10.324 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.192 -5.705 -11.617 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.087 -6.666 -10.155 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.689 -6.435 -10.066 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.694 -5.201 -11.311 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.025 -7.197 -12.415 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.693 -6.945 -12.890 1.00 0.00 H new ATOM 0 HE ARG A 40 3.513 -8.626 -10.528 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.184 -8.572 -14.042 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.555 -10.290 -14.219 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.991 -10.831 -10.763 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.010 -11.564 -12.370 1.00 0.00 H new ATOM 630 N TRP A 41 4.793 -5.662 -7.677 1.00 0.00 N ATOM 631 CA TRP A 41 4.288 -5.939 -6.337 1.00 0.00 C ATOM 632 C TRP A 41 4.901 -4.987 -5.316 1.00 0.00 C ATOM 633 O TRP A 41 6.050 -4.567 -5.458 1.00 0.00 O ATOM 634 CB TRP A 41 4.588 -7.387 -5.946 1.00 0.00 C ATOM 635 CG TRP A 41 3.668 -8.379 -6.591 1.00 0.00 C ATOM 636 CD1 TRP A 41 3.357 -8.467 -7.918 1.00 0.00 C ATOM 637 CD2 TRP A 41 2.938 -9.423 -5.936 1.00 0.00 C ATOM 638 NE1 TRP A 41 2.477 -9.502 -8.127 1.00 0.00 N ATOM 639 CE2 TRP A 41 2.206 -10.105 -6.927 1.00 0.00 C ATOM 640 CE3 TRP A 41 2.834 -9.849 -4.609 1.00 0.00 C ATOM 641 CZ2 TRP A 41 1.381 -11.187 -6.631 1.00 0.00 C ATOM 642 CZ3 TRP A 41 2.015 -10.923 -4.317 1.00 0.00 C ATOM 643 CH2 TRP A 41 1.298 -11.582 -5.324 1.00 0.00 C ATOM 0 H TRP A 41 5.597 -6.227 -7.950 1.00 0.00 H new ATOM 0 HA TRP A 41 3.209 -5.788 -6.345 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.616 -7.624 -6.220 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.516 -7.486 -4.863 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.745 -7.819 -8.690 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.089 -9.777 -9.029 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.384 -9.348 -3.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.827 -11.696 -7.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.926 -11.260 -3.295 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.667 -12.419 -5.063 1.00 0.00 H new ATOM 654 N TRP A 42 4.130 -4.650 -4.289 1.00 0.00 N ATOM 655 CA TRP A 42 4.599 -3.747 -3.245 1.00 0.00 C ATOM 656 C TRP A 42 4.954 -4.517 -1.978 1.00 0.00 C ATOM 657 O TRP A 42 4.218 -5.411 -1.556 1.00 0.00 O ATOM 658 CB TRP A 42 3.532 -2.695 -2.935 1.00 0.00 C ATOM 659 CG TRP A 42 3.323 -1.715 -4.049 1.00 0.00 C ATOM 660 CD1 TRP A 42 3.501 -1.941 -5.384 1.00 0.00 C ATOM 661 CD2 TRP A 42 2.900 -0.353 -3.924 1.00 0.00 C ATOM 662 NE1 TRP A 42 3.213 -0.802 -6.096 1.00 0.00 N ATOM 663 CE2 TRP A 42 2.841 0.186 -5.224 1.00 0.00 C ATOM 664 CE3 TRP A 42 2.563 0.463 -2.840 1.00 0.00 C ATOM 665 CZ2 TRP A 42 2.460 1.503 -5.466 1.00 0.00 C ATOM 666 CZ3 TRP A 42 2.185 1.770 -3.083 1.00 0.00 C ATOM 667 CH2 TRP A 42 2.135 2.280 -4.387 1.00 0.00 C ATOM 0 H TRP A 42 3.177 -4.989 -4.157 1.00 0.00 H new ATOM 0 HA TRP A 42 5.497 -3.248 -3.608 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.589 -3.197 -2.721 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.817 -2.153 -2.033 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.821 -2.877 -5.816 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.267 -0.708 -7.110 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.597 0.079 -1.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.422 1.898 -6.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.924 2.410 -2.253 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.834 3.305 -4.544 1.00 0.00 H new ATOM 678 N LEU A 43 6.085 -4.167 -1.375 1.00 0.00 N ATOM 679 CA LEU A 43 6.537 -4.826 -0.155 1.00 0.00 C ATOM 680 C LEU A 43 6.015 -4.102 1.081 1.00 0.00 C ATOM 681 O LEU A 43 6.026 -2.872 1.145 1.00 0.00 O ATOM 682 CB LEU A 43 8.066 -4.882 -0.119 1.00 0.00 C ATOM 683 CG LEU A 43 8.686 -5.469 1.149 1.00 0.00 C ATOM 684 CD1 LEU A 43 8.239 -6.909 1.345 1.00 0.00 C ATOM 685 CD2 LEU A 43 10.204 -5.382 1.089 1.00 0.00 C ATOM 0 H LEU A 43 6.706 -3.431 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 43 6.141 -5.842 -0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.408 -5.468 -0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.450 -3.871 -0.253 1.00 0.00 H new ATOM 0 HG LEU A 43 8.342 -4.885 2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 43 8.691 -7.310 2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.153 -6.944 1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 43 8.552 -7.507 0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.629 -5.804 2.000 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.567 -5.941 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 43 10.505 -4.338 0.998 1.00 0.00 H new ATOM 697 N VAL A 44 5.558 -4.872 2.063 1.00 0.00 N ATOM 698 CA VAL A 44 5.034 -4.304 3.300 1.00 0.00 C ATOM 699 C VAL A 44 5.471 -5.123 4.509 1.00 0.00 C ATOM 700 O VAL A 44 5.986 -6.233 4.369 1.00 0.00 O ATOM 701 CB VAL A 44 3.496 -4.227 3.275 1.00 0.00 C ATOM 702 CG1 VAL A 44 3.023 -3.376 2.106 1.00 0.00 C ATOM 703 CG2 VAL A 44 2.894 -5.622 3.207 1.00 0.00 C ATOM 0 H VAL A 44 5.540 -5.891 2.026 1.00 0.00 H new ATOM 0 HA VAL A 44 5.440 -3.296 3.382 1.00 0.00 H new ATOM 0 HB VAL A 44 3.158 -3.755 4.197 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.934 -3.333 2.104 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.426 -2.368 2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.370 -3.817 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.807 -5.549 3.190 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.238 -6.123 2.302 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.205 -6.196 4.080 1.00 0.00 H new ATOM 713 N LYS A 45 5.261 -4.570 5.699 1.00 0.00 N ATOM 714 CA LYS A 45 5.631 -5.248 6.935 1.00 0.00 C ATOM 715 C LYS A 45 4.537 -5.099 7.987 1.00 0.00 C ATOM 716 O LYS A 45 3.847 -4.082 8.037 1.00 0.00 O ATOM 717 CB LYS A 45 6.950 -4.688 7.474 1.00 0.00 C ATOM 718 CG LYS A 45 7.693 -5.651 8.384 1.00 0.00 C ATOM 719 CD LYS A 45 9.192 -5.406 8.350 1.00 0.00 C ATOM 720 CE LYS A 45 9.592 -4.267 9.275 1.00 0.00 C ATOM 721 NZ LYS A 45 10.884 -3.648 8.866 1.00 0.00 N ATOM 0 H LYS A 45 4.836 -3.653 5.833 1.00 0.00 H new ATOM 0 HA LYS A 45 5.756 -6.308 6.714 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.593 -4.425 6.634 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.748 -3.767 8.021 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.329 -5.542 9.406 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.484 -6.676 8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.717 -6.315 8.643 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.501 -5.174 7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.810 -3.508 9.276 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.675 -4.640 10.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.122 -2.876 9.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.636 -4.366 8.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.797 -3.269 7.901 1.00 0.00 H new ATOM 735 N ASN A 46 4.384 -6.119 8.825 1.00 0.00 N ATOM 736 CA ASN A 46 3.373 -6.101 9.876 1.00 0.00 C ATOM 737 C ASN A 46 4.016 -5.902 11.245 1.00 0.00 C ATOM 738 O ASN A 46 5.209 -6.147 11.423 1.00 0.00 O ATOM 739 CB ASN A 46 2.569 -7.402 9.862 1.00 0.00 C ATOM 740 CG ASN A 46 3.427 -8.616 10.162 1.00 0.00 C ATOM 741 OD1 ASN A 46 4.607 -8.490 10.490 1.00 0.00 O ATOM 742 ND2 ASN A 46 2.837 -9.800 10.049 1.00 0.00 N ATOM 0 H ASN A 46 4.947 -6.969 8.797 1.00 0.00 H new ATOM 0 HA ASN A 46 2.701 -5.265 9.685 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.766 -7.338 10.597 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.099 -7.525 8.886 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.364 -10.653 10.237 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.856 -9.857 9.774 1.00 0.00 H new ATOM 749 N GLU A 47 3.217 -5.456 12.209 1.00 0.00 N ATOM 750 CA GLU A 47 3.708 -5.225 13.562 1.00 0.00 C ATOM 751 C GLU A 47 4.581 -6.386 14.030 1.00 0.00 C ATOM 752 O GLU A 47 5.400 -6.234 14.936 1.00 0.00 O ATOM 753 CB GLU A 47 2.537 -5.032 14.528 1.00 0.00 C ATOM 754 CG GLU A 47 2.821 -4.032 15.637 1.00 0.00 C ATOM 755 CD GLU A 47 2.100 -4.370 16.927 1.00 0.00 C ATOM 756 OE1 GLU A 47 2.214 -5.527 17.383 1.00 0.00 O ATOM 757 OE2 GLU A 47 1.421 -3.479 17.479 1.00 0.00 O ATOM 0 H GLU A 47 2.227 -5.248 12.078 1.00 0.00 H new ATOM 0 HA GLU A 47 4.314 -4.319 13.551 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.664 -4.700 13.966 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.282 -5.994 14.974 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.894 -3.997 15.824 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.522 -3.037 15.309 1.00 0.00 H new ATOM 764 N ALA A 48 4.400 -7.544 13.405 1.00 0.00 N ATOM 765 CA ALA A 48 5.171 -8.730 13.756 1.00 0.00 C ATOM 766 C ALA A 48 6.555 -8.693 13.117 1.00 0.00 C ATOM 767 O ALA A 48 7.258 -9.702 13.077 1.00 0.00 O ATOM 768 CB ALA A 48 4.426 -9.988 13.333 1.00 0.00 C ATOM 0 H ALA A 48 3.726 -7.686 12.653 1.00 0.00 H new ATOM 0 HA ALA A 48 5.299 -8.743 14.838 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.013 -10.866 13.601 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.462 -10.028 13.840 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.269 -9.972 12.255 1.00 0.00 H new ATOM 774 N GLY A 49 6.941 -7.523 12.618 1.00 0.00 N ATOM 775 CA GLY A 49 8.240 -7.377 11.987 1.00 0.00 C ATOM 776 C GLY A 49 8.381 -8.236 10.746 1.00 0.00 C ATOM 777 O GLY A 49 9.456 -8.304 10.149 1.00 0.00 O ATOM 0 H GLY A 49 6.377 -6.673 12.639 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.396 -6.331 11.721 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.019 -7.644 12.701 1.00 0.00 H new ATOM 781 N ARG A 50 7.294 -8.895 10.357 1.00 0.00 N ATOM 782 CA ARG A 50 7.303 -9.756 9.181 1.00 0.00 C ATOM 783 C ARG A 50 6.923 -8.970 7.929 1.00 0.00 C ATOM 784 O ARG A 50 5.947 -8.221 7.927 1.00 0.00 O ATOM 785 CB ARG A 50 6.338 -10.927 9.373 1.00 0.00 C ATOM 786 CG ARG A 50 6.942 -12.095 10.135 1.00 0.00 C ATOM 787 CD ARG A 50 6.116 -13.360 9.963 1.00 0.00 C ATOM 788 NE ARG A 50 6.778 -14.529 10.536 1.00 0.00 N ATOM 789 CZ ARG A 50 7.728 -15.215 9.910 1.00 0.00 C ATOM 790 NH1 ARG A 50 8.124 -14.851 8.698 1.00 0.00 N ATOM 791 NH2 ARG A 50 8.283 -16.268 10.496 1.00 0.00 N ATOM 0 H ARG A 50 6.396 -8.849 10.839 1.00 0.00 H new ATOM 0 HA ARG A 50 8.314 -10.144 9.053 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.454 -10.575 9.905 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.004 -11.275 8.396 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.959 -12.273 9.784 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.009 -11.844 11.194 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.144 -13.225 10.437 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.932 -13.531 8.902 1.00 0.00 H new ATOM 0 HE ARG A 50 6.496 -14.835 11.467 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.699 -14.042 8.244 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.854 -15.379 8.220 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.980 -16.551 11.428 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.012 -16.794 10.015 1.00 0.00 H new ATOM 805 N SER A 51 7.703 -9.147 6.867 1.00 0.00 N ATOM 806 CA SER A 51 7.451 -8.451 5.610 1.00 0.00 C ATOM 807 C SER A 51 7.241 -9.445 4.472 1.00 0.00 C ATOM 808 O SER A 51 7.949 -10.445 4.367 1.00 0.00 O ATOM 809 CB SER A 51 8.616 -7.517 5.278 1.00 0.00 C ATOM 810 OG SER A 51 9.806 -8.249 5.045 1.00 0.00 O ATOM 0 H SER A 51 8.514 -9.766 6.852 1.00 0.00 H new ATOM 0 HA SER A 51 6.542 -7.860 5.726 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.371 -6.925 4.396 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.771 -6.817 6.099 1.00 0.00 H new ATOM 0 HG SER A 51 10.535 -7.629 4.833 1.00 0.00 H new ATOM 816 N GLY A 52 6.260 -9.161 3.620 1.00 0.00 N ATOM 817 CA GLY A 52 5.973 -10.038 2.500 1.00 0.00 C ATOM 818 C GLY A 52 5.523 -9.278 1.268 1.00 0.00 C ATOM 819 O GLY A 52 4.949 -8.194 1.375 1.00 0.00 O ATOM 0 H GLY A 52 5.659 -8.339 3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.864 -10.618 2.260 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.198 -10.748 2.788 1.00 0.00 H new ATOM 823 N TYR A 53 5.784 -9.846 0.096 1.00 0.00 N ATOM 824 CA TYR A 53 5.405 -9.213 -1.161 1.00 0.00 C ATOM 825 C TYR A 53 3.900 -9.316 -1.392 1.00 0.00 C ATOM 826 O TYR A 53 3.348 -10.413 -1.478 1.00 0.00 O ATOM 827 CB TYR A 53 6.156 -9.857 -2.327 1.00 0.00 C ATOM 828 CG TYR A 53 7.604 -9.431 -2.425 1.00 0.00 C ATOM 829 CD1 TYR A 53 7.943 -8.128 -2.768 1.00 0.00 C ATOM 830 CD2 TYR A 53 8.632 -10.331 -2.174 1.00 0.00 C ATOM 831 CE1 TYR A 53 9.264 -7.734 -2.859 1.00 0.00 C ATOM 832 CE2 TYR A 53 9.956 -9.946 -2.261 1.00 0.00 C ATOM 833 CZ TYR A 53 10.267 -8.646 -2.604 1.00 0.00 C ATOM 834 OH TYR A 53 11.584 -8.259 -2.694 1.00 0.00 O ATOM 0 H TYR A 53 6.257 -10.744 -0.010 1.00 0.00 H new ATOM 0 HA TYR A 53 5.674 -8.158 -1.102 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.111 -10.941 -2.222 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.648 -9.606 -3.258 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.160 -7.411 -2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.392 -11.349 -1.906 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.510 -6.717 -3.128 1.00 0.00 H new ATOM 0 HE2 TYR A 53 10.743 -10.658 -2.062 1.00 0.00 H new ATOM 0 HH TYR A 53 12.164 -9.020 -2.483 1.00 0.00 H new ATOM 844 N ILE A 54 3.244 -8.165 -1.491 1.00 0.00 N ATOM 845 CA ILE A 54 1.804 -8.125 -1.713 1.00 0.00 C ATOM 846 C ILE A 54 1.457 -7.245 -2.909 1.00 0.00 C ATOM 847 O ILE A 54 2.114 -6.240 -3.184 1.00 0.00 O ATOM 848 CB ILE A 54 1.057 -7.602 -0.472 1.00 0.00 C ATOM 849 CG1 ILE A 54 1.357 -6.117 -0.257 1.00 0.00 C ATOM 850 CG2 ILE A 54 1.444 -8.410 0.758 1.00 0.00 C ATOM 851 CD1 ILE A 54 0.361 -5.424 0.647 1.00 0.00 C ATOM 0 H ILE A 54 3.686 -7.249 -1.421 1.00 0.00 H new ATOM 0 HA ILE A 54 1.487 -9.149 -1.913 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.015 -7.716 -0.636 1.00 0.00 H new ATOM 0 HG12 ILE A 54 2.355 -6.014 0.169 1.00 0.00 H new ATOM 0 HG13 ILE A 54 1.370 -5.614 -1.224 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.908 -8.029 1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.184 -9.457 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.517 -8.324 0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.636 -4.375 0.754 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.636 -5.495 0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.365 -5.902 1.627 1.00 0.00 H new ATOM 863 N PRO A 55 0.398 -7.628 -3.639 1.00 0.00 N ATOM 864 CA PRO A 55 -0.062 -6.886 -4.816 1.00 0.00 C ATOM 865 C PRO A 55 -0.679 -5.540 -4.449 1.00 0.00 C ATOM 866 O PRO A 55 -1.591 -5.469 -3.626 1.00 0.00 O ATOM 867 CB PRO A 55 -1.119 -7.810 -5.426 1.00 0.00 C ATOM 868 CG PRO A 55 -1.610 -8.630 -4.284 1.00 0.00 C ATOM 869 CD PRO A 55 -0.431 -8.815 -3.369 1.00 0.00 C ATOM 0 HA PRO A 55 0.758 -6.647 -5.493 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -1.929 -7.239 -5.881 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -0.692 -8.437 -6.209 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.429 -8.129 -3.768 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -1.991 -9.591 -4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.737 -8.863 -2.324 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.106 -9.738 -3.587 1.00 0.00 H new ATOM 877 N SER A 56 -0.174 -4.476 -5.065 1.00 0.00 N ATOM 878 CA SER A 56 -0.674 -3.132 -4.800 1.00 0.00 C ATOM 879 C SER A 56 -2.167 -3.038 -5.100 1.00 0.00 C ATOM 880 O SER A 56 -2.830 -2.079 -4.707 1.00 0.00 O ATOM 881 CB SER A 56 0.092 -2.106 -5.638 1.00 0.00 C ATOM 882 OG SER A 56 -0.079 -0.797 -5.124 1.00 0.00 O ATOM 0 H SER A 56 0.580 -4.518 -5.750 1.00 0.00 H new ATOM 0 HA SER A 56 -0.520 -2.916 -3.743 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.152 -2.360 -5.649 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.256 -2.143 -6.670 1.00 0.00 H new ATOM 0 HG SER A 56 0.799 -0.388 -4.971 1.00 0.00 H new ATOM 888 N ASN A 57 -2.688 -4.041 -5.798 1.00 0.00 N ATOM 889 CA ASN A 57 -4.102 -4.073 -6.152 1.00 0.00 C ATOM 890 C ASN A 57 -4.975 -4.113 -4.901 1.00 0.00 C ATOM 891 O ASN A 57 -6.130 -3.688 -4.924 1.00 0.00 O ATOM 892 CB ASN A 57 -4.401 -5.286 -7.036 1.00 0.00 C ATOM 893 CG ASN A 57 -3.737 -5.188 -8.396 1.00 0.00 C ATOM 894 OD1 ASN A 57 -2.854 -5.979 -8.725 1.00 0.00 O ATOM 895 ND2 ASN A 57 -4.161 -4.214 -9.192 1.00 0.00 N ATOM 0 H ASN A 57 -2.152 -4.843 -6.130 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.333 -3.163 -6.706 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.061 -6.191 -6.533 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.479 -5.380 -7.167 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.752 -4.098 -10.119 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -4.896 -3.581 -8.877 1.00 0.00 H new ATOM 902 N ILE A 58 -4.414 -4.627 -3.812 1.00 0.00 N ATOM 903 CA ILE A 58 -5.141 -4.721 -2.552 1.00 0.00 C ATOM 904 C ILE A 58 -4.745 -3.594 -1.604 1.00 0.00 C ATOM 905 O ILE A 58 -5.096 -3.609 -0.423 1.00 0.00 O ATOM 906 CB ILE A 58 -4.890 -6.073 -1.857 1.00 0.00 C ATOM 907 CG1 ILE A 58 -3.432 -6.174 -1.402 1.00 0.00 C ATOM 908 CG2 ILE A 58 -5.240 -7.221 -2.791 1.00 0.00 C ATOM 909 CD1 ILE A 58 -3.239 -7.045 -0.181 1.00 0.00 C ATOM 0 H ILE A 58 -3.459 -4.984 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.201 -4.636 -2.792 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.531 -6.138 -0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.831 -6.571 -2.220 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.057 -5.173 -1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.057 -8.170 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.292 -7.155 -3.070 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.622 -7.162 -3.687 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.182 -7.071 0.084 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.812 -6.637 0.651 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.583 -8.056 -0.397 1.00 0.00 H new ATOM 921 N LEU A 59 -4.015 -2.616 -2.128 1.00 0.00 N ATOM 922 CA LEU A 59 -3.572 -1.479 -1.329 1.00 0.00 C ATOM 923 C LEU A 59 -4.192 -0.182 -1.840 1.00 0.00 C ATOM 924 O LEU A 59 -4.364 0.003 -3.044 1.00 0.00 O ATOM 925 CB LEU A 59 -2.047 -1.373 -1.357 1.00 0.00 C ATOM 926 CG LEU A 59 -1.290 -2.350 -0.456 1.00 0.00 C ATOM 927 CD1 LEU A 59 0.211 -2.153 -0.598 1.00 0.00 C ATOM 928 CD2 LEU A 59 -1.718 -2.180 0.994 1.00 0.00 C ATOM 0 H LEU A 59 -3.717 -2.587 -3.103 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.900 -1.639 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.711 -1.522 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.768 -0.358 -1.074 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.533 -3.366 -0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.733 -2.857 0.050 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.504 -2.327 -1.633 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.473 -1.134 -0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.169 -2.883 1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.505 -1.162 1.319 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.787 -2.373 1.083 1.00 0.00 H new ATOM 940 N GLU A 60 -4.524 0.714 -0.915 1.00 0.00 N ATOM 941 CA GLU A 60 -5.124 1.994 -1.272 1.00 0.00 C ATOM 942 C GLU A 60 -4.645 3.099 -0.335 1.00 0.00 C ATOM 943 O GLU A 60 -4.144 2.846 0.761 1.00 0.00 O ATOM 944 CB GLU A 60 -6.650 1.898 -1.226 1.00 0.00 C ATOM 945 CG GLU A 60 -7.273 1.479 -2.547 1.00 0.00 C ATOM 946 CD GLU A 60 -8.664 2.051 -2.743 1.00 0.00 C ATOM 947 OE1 GLU A 60 -9.289 2.451 -1.739 1.00 0.00 O ATOM 948 OE2 GLU A 60 -9.128 2.098 -3.902 1.00 0.00 O ATOM 0 H GLU A 60 -4.388 0.577 0.086 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.813 2.241 -2.287 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.938 1.183 -0.455 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.058 2.865 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -6.632 1.804 -3.366 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.322 0.391 -2.593 1.00 0.00 H new ATOM 955 N PRO A 61 -4.800 4.356 -0.776 1.00 0.00 N ATOM 956 CA PRO A 61 -4.390 5.526 0.006 1.00 0.00 C ATOM 957 C PRO A 61 -5.272 5.743 1.231 1.00 0.00 C ATOM 958 O PRO A 61 -6.285 6.440 1.164 1.00 0.00 O ATOM 959 CB PRO A 61 -4.550 6.686 -0.980 1.00 0.00 C ATOM 960 CG PRO A 61 -5.579 6.219 -1.950 1.00 0.00 C ATOM 961 CD PRO A 61 -5.389 4.733 -2.073 1.00 0.00 C ATOM 0 HA PRO A 61 -3.379 5.419 0.399 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.869 7.596 -0.472 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.609 6.913 -1.480 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.583 6.456 -1.598 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.456 6.709 -2.916 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.335 4.220 -2.249 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -4.729 4.479 -2.903 1.00 0.00 H new