USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 590 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 27 SER OG : rot -52:sc= 1.38 USER MOD Set 1.2: A 29 SER OG : rot -52:sc= -0.45 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 23 ASN : amide:sc= -10.1! C(o=-10!,f=-15!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -2.95! K(o=-3!,f=-2.1) USER MOD Single : A 35 MET CE :methyl 163:sc= -0.115 (180deg=-0.549) USER MOD Single : A 37 ASN : amide:sc= -0.0238 X(o=-0.024,f=-0.19) USER MOD Single : A 41 LYS NZ :NH3+ -163:sc= -0.0146 (180deg=-0.339) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -1.23 X(o=-1.2,f=-1.6) USER MOD Single : A 50 MET CE :methyl 168:sc= -0.0662 (180deg=-0.255) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.0524 X(o=-0.052,f=-0.47!) USER MOD Single : A 63 ASN : amide:sc= -0.644 K(o=-0.64,f=-0.003) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 MET CE :methyl -150:sc= -0.403 (180deg=-1.76!) USER MOD Single : A 71 MET CE :methyl -162:sc= -0.952 (180deg=-2.18!) USER MOD Single : A 72 MET CE :methyl 160:sc= 0 (180deg=-0.637) USER MOD Single : A 73 THR OG1 : rot 78:sc= 0.598 USER MOD Single : A 81 ASN : amide:sc= -0.663 K(o=-0.66,f=-2!) USER MOD Single : A 84 SER OG : rot 107:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 13.937 -1.660 -2.662 1.00 0.00 N ATOM 108 CA GLU A 9 13.783 -0.692 -3.739 1.00 0.00 C ATOM 109 C GLU A 9 12.311 -0.546 -4.112 1.00 0.00 C ATOM 110 O GLU A 9 11.829 0.560 -4.351 1.00 0.00 O ATOM 111 CB GLU A 9 14.586 -1.141 -4.962 1.00 0.00 C ATOM 112 CG GLU A 9 14.510 -0.062 -6.044 1.00 0.00 C ATOM 113 CD GLU A 9 15.388 -0.447 -7.230 1.00 0.00 C ATOM 114 OE1 GLU A 9 15.264 -1.569 -7.693 1.00 0.00 O ATOM 115 OE2 GLU A 9 16.174 0.384 -7.653 1.00 0.00 O ATOM 0 HA GLU A 9 14.157 0.273 -3.399 1.00 0.00 H new ATOM 0 HB2 GLU A 9 15.625 -1.320 -4.683 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.192 -2.083 -5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 9 13.478 0.064 -6.371 1.00 0.00 H new ATOM 0 HG3 GLU A 9 14.834 0.896 -5.637 1.00 0.00 H new ATOM 122 N GLU A 10 11.603 -1.668 -4.157 1.00 0.00 N ATOM 123 CA GLU A 10 10.188 -1.651 -4.500 1.00 0.00 C ATOM 124 C GLU A 10 9.420 -0.773 -3.520 1.00 0.00 C ATOM 125 O GLU A 10 8.607 0.052 -3.923 1.00 0.00 O ATOM 126 CB GLU A 10 9.622 -3.076 -4.456 1.00 0.00 C ATOM 127 CG GLU A 10 8.129 -3.053 -4.803 1.00 0.00 C ATOM 128 CD GLU A 10 7.567 -4.468 -4.792 1.00 0.00 C ATOM 129 OE1 GLU A 10 8.341 -5.393 -4.972 1.00 0.00 O ATOM 130 OE2 GLU A 10 6.366 -4.606 -4.610 1.00 0.00 O ATOM 0 H GLU A 10 11.983 -2.594 -3.962 1.00 0.00 H new ATOM 0 HA GLU A 10 10.079 -1.247 -5.506 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.159 -3.712 -5.160 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.768 -3.504 -3.464 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.590 -2.434 -4.085 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.983 -2.603 -5.785 1.00 0.00 H new ATOM 137 N LEU A 11 9.680 -0.958 -2.234 1.00 0.00 N ATOM 138 CA LEU A 11 8.990 -0.182 -1.212 1.00 0.00 C ATOM 139 C LEU A 11 9.251 1.302 -1.399 1.00 0.00 C ATOM 140 O LEU A 11 8.329 2.112 -1.312 1.00 0.00 O ATOM 141 CB LEU A 11 9.479 -0.605 0.176 1.00 0.00 C ATOM 142 CG LEU A 11 8.986 -2.022 0.489 1.00 0.00 C ATOM 143 CD1 LEU A 11 9.753 -2.576 1.694 1.00 0.00 C ATOM 144 CD2 LEU A 11 7.480 -2.004 0.805 1.00 0.00 C ATOM 0 H LEU A 11 10.357 -1.632 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 11 7.920 -0.369 -1.303 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.568 -0.572 0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.112 0.092 0.929 1.00 0.00 H new ATOM 0 HG LEU A 11 9.159 -2.656 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.402 -3.584 1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.818 -2.605 1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.585 -1.934 2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.142 -3.017 1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.297 -1.364 1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.932 -1.618 -0.055 1.00 0.00 H new ATOM 156 N LYS A 12 10.505 1.651 -1.667 1.00 0.00 N ATOM 157 CA LYS A 12 10.857 3.052 -1.867 1.00 0.00 C ATOM 158 C LYS A 12 10.291 3.580 -3.183 1.00 0.00 C ATOM 159 O LYS A 12 9.574 4.582 -3.209 1.00 0.00 O ATOM 160 CB LYS A 12 12.378 3.206 -1.871 1.00 0.00 C ATOM 161 CG LYS A 12 12.910 3.002 -0.455 1.00 0.00 C ATOM 162 CD LYS A 12 14.419 3.253 -0.433 1.00 0.00 C ATOM 163 CE LYS A 12 14.927 3.202 1.009 1.00 0.00 C ATOM 164 NZ LYS A 12 15.081 1.782 1.431 1.00 0.00 N ATOM 0 H LYS A 12 11.282 0.996 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 12 10.427 3.630 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.827 2.479 -2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.654 4.195 -2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.408 3.681 0.234 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.695 1.988 -0.117 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.931 2.504 -1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.643 4.224 -0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 12 15.882 3.722 1.088 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.229 3.715 1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.426 1.747 2.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.161 1.300 1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.763 1.306 0.806 1.00 0.00 H new ATOM 178 N GLU A 13 10.615 2.899 -4.276 1.00 0.00 N ATOM 179 CA GLU A 13 10.136 3.314 -5.588 1.00 0.00 C ATOM 180 C GLU A 13 8.616 3.308 -5.639 1.00 0.00 C ATOM 181 O GLU A 13 7.998 4.308 -6.010 1.00 0.00 O ATOM 182 CB GLU A 13 10.685 2.368 -6.664 1.00 0.00 C ATOM 183 CG GLU A 13 12.193 2.578 -6.822 1.00 0.00 C ATOM 184 CD GLU A 13 12.472 3.972 -7.373 1.00 0.00 C ATOM 185 OE1 GLU A 13 11.574 4.538 -7.974 1.00 0.00 O ATOM 186 OE2 GLU A 13 13.577 4.453 -7.187 1.00 0.00 O ATOM 0 H GLU A 13 11.202 2.065 -4.280 1.00 0.00 H new ATOM 0 HA GLU A 13 10.487 4.329 -5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.480 1.333 -6.390 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.182 2.552 -7.613 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.688 2.453 -5.859 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.605 1.824 -7.493 1.00 0.00 H new ATOM 193 N ALA A 14 8.020 2.179 -5.254 1.00 0.00 N ATOM 194 CA ALA A 14 6.567 2.049 -5.262 1.00 0.00 C ATOM 195 C ALA A 14 5.926 3.146 -4.410 1.00 0.00 C ATOM 196 O ALA A 14 4.949 3.775 -4.809 1.00 0.00 O ATOM 197 CB ALA A 14 6.155 0.685 -4.719 1.00 0.00 C ATOM 0 H ALA A 14 8.519 1.348 -4.935 1.00 0.00 H new ATOM 0 HA ALA A 14 6.223 2.148 -6.292 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.068 0.602 -4.731 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.586 -0.100 -5.341 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.516 0.576 -3.696 1.00 0.00 H new ATOM 203 N PHE A 15 6.487 3.372 -3.231 1.00 0.00 N ATOM 204 CA PHE A 15 5.962 4.394 -2.334 1.00 0.00 C ATOM 205 C PHE A 15 6.015 5.770 -2.988 1.00 0.00 C ATOM 206 O PHE A 15 5.134 6.604 -2.772 1.00 0.00 O ATOM 207 CB PHE A 15 6.772 4.413 -1.031 1.00 0.00 C ATOM 208 CG PHE A 15 6.458 5.670 -0.250 1.00 0.00 C ATOM 209 CD1 PHE A 15 5.179 5.864 0.284 1.00 0.00 C ATOM 210 CD2 PHE A 15 7.447 6.647 -0.068 1.00 0.00 C ATOM 211 CE1 PHE A 15 4.890 7.032 1.000 1.00 0.00 C ATOM 212 CE2 PHE A 15 7.158 7.811 0.647 1.00 0.00 C ATOM 213 CZ PHE A 15 5.880 8.004 1.180 1.00 0.00 C ATOM 0 H PHE A 15 7.298 2.867 -2.874 1.00 0.00 H new ATOM 0 HA PHE A 15 4.922 4.153 -2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.535 3.533 -0.432 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.838 4.369 -1.254 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.415 5.113 0.144 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.434 6.499 -0.481 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.904 7.182 1.413 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.921 8.562 0.788 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.657 8.905 1.732 1.00 0.00 H new ATOM 223 N LYS A 16 7.080 6.024 -3.731 1.00 0.00 N ATOM 224 CA LYS A 16 7.260 7.322 -4.368 1.00 0.00 C ATOM 225 C LYS A 16 6.243 7.565 -5.473 1.00 0.00 C ATOM 226 O LYS A 16 5.765 8.684 -5.658 1.00 0.00 O ATOM 227 CB LYS A 16 8.664 7.411 -4.956 1.00 0.00 C ATOM 228 CG LYS A 16 8.927 8.839 -5.446 1.00 0.00 C ATOM 229 CD LYS A 16 10.355 8.942 -6.009 1.00 0.00 C ATOM 230 CE LYS A 16 11.349 9.190 -4.869 1.00 0.00 C ATOM 231 NZ LYS A 16 12.723 9.305 -5.425 1.00 0.00 N ATOM 0 H LYS A 16 7.829 5.355 -3.908 1.00 0.00 H new ATOM 0 HA LYS A 16 7.114 8.085 -3.603 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.402 7.132 -4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.769 6.707 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.203 9.109 -6.215 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.798 9.544 -4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.614 8.024 -6.536 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.411 9.753 -6.735 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.084 10.102 -4.334 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.304 8.373 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.398 9.473 -4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.973 8.424 -5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.761 10.099 -6.096 1.00 0.00 H new ATOM 245 N VAL A 17 5.918 6.507 -6.205 1.00 0.00 N ATOM 246 CA VAL A 17 4.957 6.614 -7.305 1.00 0.00 C ATOM 247 C VAL A 17 3.525 6.496 -6.799 1.00 0.00 C ATOM 248 O VAL A 17 2.591 7.004 -7.420 1.00 0.00 O ATOM 249 CB VAL A 17 5.229 5.529 -8.347 1.00 0.00 C ATOM 250 CG1 VAL A 17 6.622 5.743 -8.947 1.00 0.00 C ATOM 251 CG2 VAL A 17 5.178 4.169 -7.671 1.00 0.00 C ATOM 0 H VAL A 17 6.299 5.572 -6.062 1.00 0.00 H new ATOM 0 HA VAL A 17 5.078 7.596 -7.763 1.00 0.00 H new ATOM 0 HB VAL A 17 4.479 5.578 -9.137 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.820 4.971 -9.691 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.667 6.724 -9.421 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.371 5.687 -8.157 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.371 3.389 -8.408 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.934 4.123 -6.888 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.192 4.018 -7.232 1.00 0.00 H new ATOM 261 N PHE A 18 3.351 5.818 -5.671 1.00 0.00 N ATOM 262 CA PHE A 18 2.022 5.641 -5.102 1.00 0.00 C ATOM 263 C PHE A 18 1.408 6.984 -4.739 1.00 0.00 C ATOM 264 O PHE A 18 0.242 7.235 -5.026 1.00 0.00 O ATOM 265 CB PHE A 18 2.106 4.739 -3.846 1.00 0.00 C ATOM 266 CG PHE A 18 1.472 3.397 -4.127 1.00 0.00 C ATOM 267 CD1 PHE A 18 0.088 3.318 -4.325 1.00 0.00 C ATOM 268 CD2 PHE A 18 2.257 2.243 -4.197 1.00 0.00 C ATOM 269 CE1 PHE A 18 -0.509 2.084 -4.592 1.00 0.00 C ATOM 270 CE2 PHE A 18 1.661 1.009 -4.462 1.00 0.00 C ATOM 271 CZ PHE A 18 0.278 0.929 -4.661 1.00 0.00 C ATOM 0 H PHE A 18 4.105 5.386 -5.137 1.00 0.00 H new ATOM 0 HA PHE A 18 1.386 5.164 -5.847 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.148 4.604 -3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.601 5.220 -3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.517 4.211 -4.271 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.325 2.306 -4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.576 2.021 -4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.267 0.116 -4.513 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.183 -0.026 -4.868 1.00 0.00 H new ATOM 281 N ASP A 19 2.198 7.835 -4.098 1.00 0.00 N ATOM 282 CA ASP A 19 1.710 9.147 -3.690 1.00 0.00 C ATOM 283 C ASP A 19 1.803 10.129 -4.851 1.00 0.00 C ATOM 284 O ASP A 19 2.793 10.846 -4.991 1.00 0.00 O ATOM 285 CB ASP A 19 2.540 9.665 -2.509 1.00 0.00 C ATOM 286 CG ASP A 19 1.786 10.780 -1.792 1.00 0.00 C ATOM 287 OD1 ASP A 19 0.631 10.566 -1.459 1.00 0.00 O ATOM 288 OD2 ASP A 19 2.372 11.830 -1.589 1.00 0.00 O ATOM 0 H ASP A 19 3.169 7.644 -3.851 1.00 0.00 H new ATOM 0 HA ASP A 19 0.667 9.055 -3.387 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.748 8.851 -1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.502 10.035 -2.864 1.00 0.00 H new ATOM 293 N LYS A 20 0.773 10.149 -5.686 1.00 0.00 N ATOM 294 CA LYS A 20 0.756 11.039 -6.840 1.00 0.00 C ATOM 295 C LYS A 20 0.836 12.488 -6.390 1.00 0.00 C ATOM 296 O LYS A 20 1.607 13.274 -6.943 1.00 0.00 O ATOM 297 CB LYS A 20 -0.534 10.818 -7.635 1.00 0.00 C ATOM 298 CG LYS A 20 -0.627 9.356 -8.099 1.00 0.00 C ATOM 299 CD LYS A 20 0.264 9.135 -9.325 1.00 0.00 C ATOM 300 CE LYS A 20 0.104 7.700 -9.818 1.00 0.00 C ATOM 301 NZ LYS A 20 1.043 7.463 -10.948 1.00 0.00 N ATOM 0 H LYS A 20 -0.057 9.564 -5.588 1.00 0.00 H new ATOM 0 HA LYS A 20 1.618 10.819 -7.470 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.397 11.067 -7.018 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.557 11.483 -8.498 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.320 8.690 -7.292 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.660 9.108 -8.341 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.007 9.835 -10.116 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.306 9.329 -9.070 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.307 7.000 -9.008 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.923 7.526 -10.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.938 6.486 -11.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.828 8.124 -11.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.020 7.614 -10.625 1.00 0.00 H new ATOM 315 N ASP A 21 0.044 12.838 -5.385 1.00 0.00 N ATOM 316 CA ASP A 21 0.041 14.201 -4.872 1.00 0.00 C ATOM 317 C ASP A 21 1.405 14.548 -4.288 1.00 0.00 C ATOM 318 O ASP A 21 1.766 15.719 -4.182 1.00 0.00 O ATOM 319 CB ASP A 21 -1.031 14.348 -3.791 1.00 0.00 C ATOM 320 CG ASP A 21 -0.671 13.497 -2.579 1.00 0.00 C ATOM 321 OD1 ASP A 21 0.222 12.673 -2.703 1.00 0.00 O ATOM 322 OD2 ASP A 21 -1.292 13.681 -1.546 1.00 0.00 O ATOM 0 H ASP A 21 -0.599 12.203 -4.912 1.00 0.00 H new ATOM 0 HA ASP A 21 -0.178 14.883 -5.694 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.122 15.394 -3.497 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.000 14.043 -4.185 1.00 0.00 H new ATOM 327 N GLN A 22 2.160 13.521 -3.915 1.00 0.00 N ATOM 328 CA GLN A 22 3.489 13.726 -3.349 1.00 0.00 C ATOM 329 C GLN A 22 3.396 14.506 -2.037 1.00 0.00 C ATOM 330 O GLN A 22 4.276 15.304 -1.710 1.00 0.00 O ATOM 331 CB GLN A 22 4.371 14.491 -4.345 1.00 0.00 C ATOM 332 CG GLN A 22 5.849 14.254 -4.016 1.00 0.00 C ATOM 333 CD GLN A 22 6.729 15.062 -4.959 1.00 0.00 C ATOM 334 OE1 GLN A 22 6.489 16.251 -5.168 1.00 0.00 O ATOM 335 NE2 GLN A 22 7.741 14.483 -5.544 1.00 0.00 N ATOM 0 H GLN A 22 1.878 12.544 -3.993 1.00 0.00 H new ATOM 0 HA GLN A 22 3.935 12.752 -3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.158 14.161 -5.362 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.145 15.556 -4.301 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.050 14.539 -2.984 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.084 13.193 -4.105 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.936 13.497 -5.368 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.337 15.016 -6.177 1.00 0.00 H new ATOM 344 N ASN A 23 2.325 14.275 -1.293 1.00 0.00 N ATOM 345 CA ASN A 23 2.130 14.964 -0.024 1.00 0.00 C ATOM 346 C ASN A 23 2.994 14.334 1.063 1.00 0.00 C ATOM 347 O ASN A 23 3.039 14.820 2.191 1.00 0.00 O ATOM 348 CB ASN A 23 0.659 14.897 0.389 1.00 0.00 C ATOM 349 CG ASN A 23 0.232 13.445 0.566 1.00 0.00 C ATOM 350 OD1 ASN A 23 0.467 12.615 -0.311 1.00 0.00 O ATOM 351 ND2 ASN A 23 -0.384 13.084 1.658 1.00 0.00 N ATOM 0 H ASN A 23 1.582 13.622 -1.542 1.00 0.00 H new ATOM 0 HA ASN A 23 2.423 16.006 -0.150 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.509 15.445 1.319 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.038 15.377 -0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.671 12.113 1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.579 13.772 2.385 1.00 0.00 H new ATOM 358 N GLY A 24 3.678 13.250 0.713 1.00 0.00 N ATOM 359 CA GLY A 24 4.543 12.555 1.666 1.00 0.00 C ATOM 360 C GLY A 24 3.810 11.391 2.314 1.00 0.00 C ATOM 361 O GLY A 24 4.431 10.503 2.889 1.00 0.00 O ATOM 0 H GLY A 24 3.652 12.834 -0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.434 12.190 1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.879 13.252 2.434 1.00 0.00 H new ATOM 365 N TYR A 25 2.483 11.400 2.221 1.00 0.00 N ATOM 366 CA TYR A 25 1.669 10.334 2.805 1.00 0.00 C ATOM 367 C TYR A 25 0.618 9.857 1.809 1.00 0.00 C ATOM 368 O TYR A 25 0.021 10.658 1.088 1.00 0.00 O ATOM 369 CB TYR A 25 0.978 10.845 4.072 1.00 0.00 C ATOM 370 CG TYR A 25 1.938 11.716 4.855 1.00 0.00 C ATOM 371 CD1 TYR A 25 3.180 11.209 5.251 1.00 0.00 C ATOM 372 CD2 TYR A 25 1.583 13.030 5.183 1.00 0.00 C ATOM 373 CE1 TYR A 25 4.069 12.011 5.976 1.00 0.00 C ATOM 374 CE2 TYR A 25 2.472 13.833 5.906 1.00 0.00 C ATOM 375 CZ TYR A 25 3.713 13.324 6.304 1.00 0.00 C ATOM 376 OH TYR A 25 4.587 14.120 7.016 1.00 0.00 O ATOM 0 H TYR A 25 1.949 12.130 1.749 1.00 0.00 H new ATOM 0 HA TYR A 25 2.321 9.497 3.056 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.086 11.414 3.808 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.650 10.005 4.684 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.454 10.196 4.997 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.624 13.423 4.878 1.00 0.00 H new ATOM 0 HE1 TYR A 25 5.027 11.617 6.281 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.200 14.847 6.157 1.00 0.00 H new ATOM 0 HH TYR A 25 4.184 15.002 7.158 1.00 0.00 H new ATOM 386 N ILE A 26 0.398 8.551 1.780 1.00 0.00 N ATOM 387 CA ILE A 26 -0.586 7.971 0.872 1.00 0.00 C ATOM 388 C ILE A 26 -1.992 8.152 1.426 1.00 0.00 C ATOM 389 O ILE A 26 -2.217 8.013 2.630 1.00 0.00 O ATOM 390 CB ILE A 26 -0.307 6.484 0.663 1.00 0.00 C ATOM 391 CG1 ILE A 26 1.039 6.313 -0.042 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.418 5.865 -0.191 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.457 4.843 0.012 1.00 0.00 C ATOM 0 H ILE A 26 0.883 7.875 2.370 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.511 8.486 -0.086 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.277 5.982 1.630 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.964 6.643 -1.078 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.795 6.935 0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.216 4.804 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.376 5.985 0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.454 6.365 -1.159 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.416 4.719 -0.490 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.548 4.529 1.052 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.705 4.232 -0.487 1.00 0.00 H new ATOM 405 N SER A 27 -2.938 8.469 0.541 1.00 0.00 N ATOM 406 CA SER A 27 -4.332 8.672 0.947 1.00 0.00 C ATOM 407 C SER A 27 -5.258 7.777 0.133 1.00 0.00 C ATOM 408 O SER A 27 -4.816 6.816 -0.493 1.00 0.00 O ATOM 409 CB SER A 27 -4.726 10.139 0.749 1.00 0.00 C ATOM 410 OG SER A 27 -5.339 10.297 -0.523 1.00 0.00 O ATOM 0 H SER A 27 -2.767 8.591 -0.457 1.00 0.00 H new ATOM 0 HA SER A 27 -4.428 8.412 2.001 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.412 10.452 1.536 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.845 10.776 0.822 1.00 0.00 H new ATOM 0 HG SER A 27 -4.760 9.914 -1.215 1.00 0.00 H new ATOM 416 N ALA A 28 -6.545 8.100 0.153 1.00 0.00 N ATOM 417 CA ALA A 28 -7.531 7.318 -0.582 1.00 0.00 C ATOM 418 C ALA A 28 -7.558 7.726 -2.052 1.00 0.00 C ATOM 419 O ALA A 28 -7.748 6.888 -2.933 1.00 0.00 O ATOM 420 CB ALA A 28 -8.920 7.525 0.028 1.00 0.00 C ATOM 0 H ALA A 28 -6.929 8.893 0.667 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.253 6.266 -0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.652 6.938 -0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.911 7.205 1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.187 8.581 -0.025 1.00 0.00 H new ATOM 426 N SER A 29 -7.370 9.017 -2.306 1.00 0.00 N ATOM 427 CA SER A 29 -7.390 9.521 -3.674 1.00 0.00 C ATOM 428 C SER A 29 -6.300 8.864 -4.509 1.00 0.00 C ATOM 429 O SER A 29 -6.560 8.359 -5.602 1.00 0.00 O ATOM 430 CB SER A 29 -7.185 11.036 -3.670 1.00 0.00 C ATOM 431 OG SER A 29 -5.942 11.339 -3.048 1.00 0.00 O ATOM 0 H SER A 29 -7.204 9.726 -1.592 1.00 0.00 H new ATOM 0 HA SER A 29 -8.358 9.282 -4.114 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.197 11.419 -4.690 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.001 11.524 -3.136 1.00 0.00 H new ATOM 0 HG SER A 29 -5.897 10.897 -2.175 1.00 0.00 H new ATOM 437 N GLU A 30 -5.080 8.869 -3.989 1.00 0.00 N ATOM 438 CA GLU A 30 -3.963 8.265 -4.701 1.00 0.00 C ATOM 439 C GLU A 30 -4.114 6.756 -4.769 1.00 0.00 C ATOM 440 O GLU A 30 -3.850 6.143 -5.804 1.00 0.00 O ATOM 441 CB GLU A 30 -2.646 8.619 -4.002 1.00 0.00 C ATOM 442 CG GLU A 30 -2.358 10.128 -4.152 1.00 0.00 C ATOM 443 CD GLU A 30 -3.061 10.916 -3.054 1.00 0.00 C ATOM 444 OE1 GLU A 30 -3.774 10.313 -2.275 1.00 0.00 O ATOM 445 OE2 GLU A 30 -2.846 12.110 -2.980 1.00 0.00 O ATOM 0 H GLU A 30 -4.840 9.280 -3.087 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.955 8.658 -5.718 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.703 8.354 -2.946 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.829 8.040 -4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.284 10.306 -4.105 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.696 10.474 -5.129 1.00 0.00 H new ATOM 452 N LEU A 31 -4.530 6.159 -3.660 1.00 0.00 N ATOM 453 CA LEU A 31 -4.695 4.716 -3.607 1.00 0.00 C ATOM 454 C LEU A 31 -5.748 4.265 -4.613 1.00 0.00 C ATOM 455 O LEU A 31 -5.547 3.301 -5.351 1.00 0.00 O ATOM 456 CB LEU A 31 -5.115 4.291 -2.197 1.00 0.00 C ATOM 457 CG LEU A 31 -5.076 2.760 -2.084 1.00 0.00 C ATOM 458 CD1 LEU A 31 -3.622 2.256 -2.233 1.00 0.00 C ATOM 459 CD2 LEU A 31 -5.635 2.336 -0.718 1.00 0.00 C ATOM 0 H LEU A 31 -4.757 6.647 -2.794 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.743 4.247 -3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.448 4.737 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.119 4.656 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.684 2.325 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.603 1.169 -2.152 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.232 2.554 -3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.004 2.689 -1.446 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.608 1.249 -0.635 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.030 2.775 0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.664 2.682 -0.623 1.00 0.00 H new ATOM 471 N ARG A 32 -6.866 4.978 -4.644 1.00 0.00 N ATOM 472 CA ARG A 32 -7.935 4.657 -5.575 1.00 0.00 C ATOM 473 C ARG A 32 -7.486 4.871 -7.014 1.00 0.00 C ATOM 474 O ARG A 32 -7.801 4.076 -7.896 1.00 0.00 O ATOM 475 CB ARG A 32 -9.164 5.529 -5.283 1.00 0.00 C ATOM 476 CG ARG A 32 -10.211 5.338 -6.388 1.00 0.00 C ATOM 477 CD ARG A 32 -11.480 6.105 -6.036 1.00 0.00 C ATOM 478 NE ARG A 32 -12.145 5.483 -4.898 1.00 0.00 N ATOM 479 CZ ARG A 32 -12.925 4.418 -5.060 1.00 0.00 C ATOM 480 NH1 ARG A 32 -13.103 3.915 -6.252 1.00 0.00 N ATOM 481 NH2 ARG A 32 -13.511 3.876 -4.029 1.00 0.00 N ATOM 0 H ARG A 32 -7.054 5.777 -4.039 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.195 3.606 -5.446 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.590 5.261 -4.316 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.872 6.577 -5.224 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.815 5.689 -7.341 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.437 4.278 -6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.234 7.141 -5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.152 6.123 -6.894 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.010 5.870 -3.964 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.644 4.339 -7.058 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.701 3.098 -6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.371 4.269 -3.098 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.109 3.059 -4.153 1.00 0.00 H new ATOM 495 N HIS A 33 -6.757 5.952 -7.247 1.00 0.00 N ATOM 496 CA HIS A 33 -6.289 6.266 -8.590 1.00 0.00 C ATOM 497 C HIS A 33 -5.385 5.162 -9.117 1.00 0.00 C ATOM 498 O HIS A 33 -5.461 4.784 -10.289 1.00 0.00 O ATOM 499 CB HIS A 33 -5.531 7.597 -8.576 1.00 0.00 C ATOM 500 CG HIS A 33 -6.507 8.730 -8.401 1.00 0.00 C ATOM 501 ND1 HIS A 33 -7.759 8.723 -8.994 1.00 0.00 N ATOM 502 CD2 HIS A 33 -6.426 9.912 -7.709 1.00 0.00 C ATOM 503 CE1 HIS A 33 -8.378 9.867 -8.649 1.00 0.00 C ATOM 504 NE2 HIS A 33 -7.610 10.629 -7.866 1.00 0.00 N ATOM 0 H HIS A 33 -6.478 6.622 -6.531 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.154 6.348 -9.249 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.801 7.603 -7.766 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.976 7.721 -9.506 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.574 10.237 -7.131 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.375 10.136 -8.967 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -7.841 11.540 -7.469 1.00 0.00 H new ATOM 512 N VAL A 34 -4.532 4.646 -8.248 1.00 0.00 N ATOM 513 CA VAL A 34 -3.616 3.576 -8.627 1.00 0.00 C ATOM 514 C VAL A 34 -4.378 2.282 -8.892 1.00 0.00 C ATOM 515 O VAL A 34 -4.077 1.548 -9.838 1.00 0.00 O ATOM 516 CB VAL A 34 -2.576 3.349 -7.524 1.00 0.00 C ATOM 517 CG1 VAL A 34 -1.743 2.102 -7.845 1.00 0.00 C ATOM 518 CG2 VAL A 34 -1.648 4.566 -7.439 1.00 0.00 C ATOM 0 H VAL A 34 -4.452 4.948 -7.277 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.105 3.875 -9.542 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.088 3.208 -6.572 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.005 1.945 -7.058 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.398 1.233 -7.907 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.233 2.241 -8.798 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.908 4.405 -6.655 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.141 4.704 -8.394 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.234 5.455 -7.208 1.00 0.00 H new ATOM 528 N MET A 35 -5.359 1.996 -8.041 1.00 0.00 N ATOM 529 CA MET A 35 -6.141 0.777 -8.177 1.00 0.00 C ATOM 530 C MET A 35 -6.895 0.768 -9.500 1.00 0.00 C ATOM 531 O MET A 35 -6.997 -0.266 -10.160 1.00 0.00 O ATOM 532 CB MET A 35 -7.132 0.667 -7.013 1.00 0.00 C ATOM 533 CG MET A 35 -6.379 0.294 -5.734 1.00 0.00 C ATOM 534 SD MET A 35 -5.769 -1.407 -5.857 1.00 0.00 S ATOM 535 CE MET A 35 -5.758 -1.778 -4.087 1.00 0.00 C ATOM 0 H MET A 35 -5.628 2.589 -7.256 1.00 0.00 H new ATOM 0 HA MET A 35 -5.463 -0.076 -8.159 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.655 1.613 -6.877 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.888 -0.086 -7.235 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.545 0.979 -5.579 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.038 0.393 -4.871 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.706 -2.857 -3.942 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.892 -1.307 -3.622 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.670 -1.394 -3.629 1.00 0.00 H new ATOM 545 N ILE A 36 -7.419 1.924 -9.883 1.00 0.00 N ATOM 546 CA ILE A 36 -8.148 2.041 -11.139 1.00 0.00 C ATOM 547 C ILE A 36 -7.208 1.925 -12.331 1.00 0.00 C ATOM 548 O ILE A 36 -7.520 1.255 -13.316 1.00 0.00 O ATOM 549 CB ILE A 36 -8.895 3.377 -11.193 1.00 0.00 C ATOM 550 CG1 ILE A 36 -9.990 3.394 -10.115 1.00 0.00 C ATOM 551 CG2 ILE A 36 -9.538 3.562 -12.568 1.00 0.00 C ATOM 552 CD1 ILE A 36 -11.024 2.277 -10.364 1.00 0.00 C ATOM 0 H ILE A 36 -7.354 2.789 -9.346 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.867 1.224 -11.189 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.188 4.188 -11.015 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.539 3.265 -9.131 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.489 4.363 -10.113 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.067 4.515 -12.597 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.764 3.553 -13.336 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.242 2.750 -12.753 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.789 2.310 -9.588 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -11.490 2.423 -11.339 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.525 1.308 -10.342 1.00 0.00 H new ATOM 564 N ASN A 37 -6.061 2.588 -12.234 1.00 0.00 N ATOM 565 CA ASN A 37 -5.082 2.563 -13.311 1.00 0.00 C ATOM 566 C ASN A 37 -4.600 1.140 -13.552 1.00 0.00 C ATOM 567 O ASN A 37 -4.212 0.784 -14.666 1.00 0.00 O ATOM 568 CB ASN A 37 -3.897 3.463 -12.962 1.00 0.00 C ATOM 569 CG ASN A 37 -2.833 3.365 -14.049 1.00 0.00 C ATOM 570 OD1 ASN A 37 -1.918 2.547 -13.952 1.00 0.00 O ATOM 571 ND2 ASN A 37 -2.899 4.156 -15.087 1.00 0.00 N ATOM 0 H ASN A 37 -5.788 3.146 -11.425 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.554 2.933 -14.221 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.231 4.496 -12.860 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.476 3.168 -12.001 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -2.191 4.097 -15.819 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -3.658 4.833 -15.165 1.00 0.00 H new ATOM 578 N LEU A 38 -4.633 0.326 -12.502 1.00 0.00 N ATOM 579 CA LEU A 38 -4.204 -1.064 -12.612 1.00 0.00 C ATOM 580 C LEU A 38 -5.284 -1.911 -13.270 1.00 0.00 C ATOM 581 O LEU A 38 -5.174 -3.138 -13.326 1.00 0.00 O ATOM 582 CB LEU A 38 -3.883 -1.622 -11.224 1.00 0.00 C ATOM 583 CG LEU A 38 -2.590 -0.981 -10.700 1.00 0.00 C ATOM 584 CD1 LEU A 38 -2.487 -1.210 -9.189 1.00 0.00 C ATOM 585 CD2 LEU A 38 -1.367 -1.612 -11.392 1.00 0.00 C ATOM 0 H LEU A 38 -4.950 0.601 -11.572 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.309 -1.100 -13.233 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.706 -1.418 -10.539 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.770 -2.705 -11.273 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.611 0.088 -10.914 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.570 -0.756 -8.814 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.345 -0.757 -8.693 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.472 -2.280 -8.983 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.456 -1.150 -11.013 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.344 -2.682 -11.186 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.435 -1.451 -12.468 1.00 0.00 H new ATOM 597 N GLY A 39 -6.320 -1.251 -13.773 1.00 0.00 N ATOM 598 CA GLY A 39 -7.410 -1.955 -14.435 1.00 0.00 C ATOM 599 C GLY A 39 -8.245 -2.730 -13.428 1.00 0.00 C ATOM 600 O GLY A 39 -8.849 -3.745 -13.768 1.00 0.00 O ATOM 0 H GLY A 39 -6.428 -0.237 -13.736 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.041 -1.241 -14.964 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.006 -2.639 -15.182 1.00 0.00 H new ATOM 604 N GLU A 40 -8.278 -2.246 -12.187 1.00 0.00 N ATOM 605 CA GLU A 40 -9.045 -2.903 -11.131 1.00 0.00 C ATOM 606 C GLU A 40 -10.129 -1.969 -10.611 1.00 0.00 C ATOM 607 O GLU A 40 -9.908 -0.769 -10.461 1.00 0.00 O ATOM 608 CB GLU A 40 -8.114 -3.291 -9.983 1.00 0.00 C ATOM 609 CG GLU A 40 -8.874 -4.163 -8.985 1.00 0.00 C ATOM 610 CD GLU A 40 -9.155 -5.531 -9.597 1.00 0.00 C ATOM 611 OE1 GLU A 40 -8.623 -5.801 -10.664 1.00 0.00 O ATOM 612 OE2 GLU A 40 -9.898 -6.287 -8.995 1.00 0.00 O ATOM 0 H GLU A 40 -7.784 -1.404 -11.889 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.512 -3.799 -11.541 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.249 -3.830 -10.368 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.737 -2.396 -9.488 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.291 -4.277 -8.071 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.811 -3.680 -8.707 1.00 0.00 H new ATOM 619 N LYS A 41 -11.299 -2.534 -10.333 1.00 0.00 N ATOM 620 CA LYS A 41 -12.427 -1.755 -9.816 1.00 0.00 C ATOM 621 C LYS A 41 -12.803 -2.240 -8.423 1.00 0.00 C ATOM 622 O LYS A 41 -13.504 -3.239 -8.273 1.00 0.00 O ATOM 623 CB LYS A 41 -13.630 -1.892 -10.751 1.00 0.00 C ATOM 624 CG LYS A 41 -14.762 -0.994 -10.251 1.00 0.00 C ATOM 625 CD LYS A 41 -15.941 -1.073 -11.223 1.00 0.00 C ATOM 626 CE LYS A 41 -17.061 -0.151 -10.740 1.00 0.00 C ATOM 627 NZ LYS A 41 -17.630 -0.684 -9.468 1.00 0.00 N ATOM 0 H LYS A 41 -11.495 -3.528 -10.456 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.133 -0.707 -9.761 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -13.350 -1.612 -11.767 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.962 -2.930 -10.786 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -15.076 -1.307 -9.255 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.414 0.036 -10.167 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -15.622 -0.782 -12.224 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -16.303 -2.099 -11.290 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -16.675 0.857 -10.584 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -17.841 -0.080 -11.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -18.555 -0.243 -9.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -17.746 -1.715 -9.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -16.986 -0.466 -8.681 1.00 0.00 H new ATOM 641 N LEU A 42 -12.327 -1.528 -7.404 1.00 0.00 N ATOM 642 CA LEU A 42 -12.609 -1.901 -6.018 1.00 0.00 C ATOM 643 C LEU A 42 -13.678 -0.987 -5.444 1.00 0.00 C ATOM 644 O LEU A 42 -14.290 -0.204 -6.166 1.00 0.00 O ATOM 645 CB LEU A 42 -11.335 -1.787 -5.179 1.00 0.00 C ATOM 646 CG LEU A 42 -10.201 -2.556 -5.864 1.00 0.00 C ATOM 647 CD1 LEU A 42 -8.910 -2.378 -5.063 1.00 0.00 C ATOM 648 CD2 LEU A 42 -10.554 -4.049 -5.940 1.00 0.00 C ATOM 0 H LEU A 42 -11.748 -0.695 -7.509 1.00 0.00 H new ATOM 0 HA LEU A 42 -12.965 -2.931 -5.995 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -11.058 -0.740 -5.060 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.508 -2.187 -4.180 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.063 -2.169 -6.873 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.102 -2.925 -5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.655 -1.319 -5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.052 -2.763 -4.053 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.743 -4.590 -6.428 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -10.697 -4.441 -4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -11.472 -4.177 -6.513 1.00 0.00 H new ATOM 660 N THR A 43 -13.909 -1.108 -4.140 1.00 0.00 N ATOM 661 CA THR A 43 -14.922 -0.296 -3.461 1.00 0.00 C ATOM 662 C THR A 43 -14.278 0.657 -2.458 1.00 0.00 C ATOM 663 O THR A 43 -13.224 0.369 -1.895 1.00 0.00 O ATOM 664 CB THR A 43 -15.923 -1.210 -2.741 1.00 0.00 C ATOM 665 OG1 THR A 43 -16.020 -2.443 -3.440 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.295 -0.540 -2.686 1.00 0.00 C ATOM 0 H THR A 43 -13.412 -1.758 -3.531 1.00 0.00 H new ATOM 0 HA THR A 43 -15.444 0.298 -4.211 1.00 0.00 H new ATOM 0 HB THR A 43 -15.578 -1.393 -1.723 1.00 0.00 H new ATOM 0 HG1 THR A 43 -16.657 -3.030 -2.982 1.00 0.00 H new ATOM 0 HG21 THR A 43 -18.000 -1.195 -2.174 1.00 0.00 H new ATOM 0 HG22 THR A 43 -17.218 0.403 -2.146 1.00 0.00 H new ATOM 0 HG23 THR A 43 -17.648 -0.350 -3.700 1.00 0.00 H new ATOM 674 N ASP A 44 -14.925 1.788 -2.243 1.00 0.00 N ATOM 675 CA ASP A 44 -14.415 2.782 -1.303 1.00 0.00 C ATOM 676 C ASP A 44 -14.161 2.139 0.055 1.00 0.00 C ATOM 677 O ASP A 44 -13.183 2.463 0.733 1.00 0.00 O ATOM 678 CB ASP A 44 -15.423 3.924 -1.147 1.00 0.00 C ATOM 679 CG ASP A 44 -15.478 4.751 -2.427 1.00 0.00 C ATOM 680 OD1 ASP A 44 -14.571 5.540 -2.637 1.00 0.00 O ATOM 681 OD2 ASP A 44 -16.428 4.590 -3.174 1.00 0.00 O ATOM 0 H ASP A 44 -15.800 2.045 -2.701 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.478 3.180 -1.692 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -16.410 3.520 -0.923 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -15.139 4.558 -0.307 1.00 0.00 H new ATOM 686 N GLU A 45 -15.042 1.226 0.446 1.00 0.00 N ATOM 687 CA GLU A 45 -14.902 0.545 1.728 1.00 0.00 C ATOM 688 C GLU A 45 -13.527 -0.103 1.839 1.00 0.00 C ATOM 689 O GLU A 45 -12.883 -0.020 2.881 1.00 0.00 O ATOM 690 CB GLU A 45 -15.983 -0.528 1.872 1.00 0.00 C ATOM 691 CG GLU A 45 -15.905 -1.150 3.268 1.00 0.00 C ATOM 692 CD GLU A 45 -17.040 -2.150 3.457 1.00 0.00 C ATOM 693 OE1 GLU A 45 -17.960 -2.130 2.655 1.00 0.00 O ATOM 694 OE2 GLU A 45 -16.976 -2.919 4.401 1.00 0.00 O ATOM 0 H GLU A 45 -15.855 0.942 -0.101 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.013 1.282 2.524 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -16.968 -0.090 1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.849 -1.298 1.112 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.945 -1.648 3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -15.966 -0.370 4.027 1.00 0.00 H new ATOM 701 N GLU A 46 -13.085 -0.741 0.758 1.00 0.00 N ATOM 702 CA GLU A 46 -11.782 -1.401 0.748 1.00 0.00 C ATOM 703 C GLU A 46 -10.668 -0.395 1.055 1.00 0.00 C ATOM 704 O GLU A 46 -9.699 -0.701 1.751 1.00 0.00 O ATOM 705 CB GLU A 46 -11.533 -2.038 -0.619 1.00 0.00 C ATOM 706 CG GLU A 46 -12.546 -3.160 -0.855 1.00 0.00 C ATOM 707 CD GLU A 46 -12.301 -4.303 0.126 1.00 0.00 C ATOM 708 OE1 GLU A 46 -11.182 -4.786 0.175 1.00 0.00 O ATOM 709 OE2 GLU A 46 -13.235 -4.677 0.817 1.00 0.00 O ATOM 0 H GLU A 46 -13.605 -0.815 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 46 -11.780 -2.174 1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -11.619 -1.286 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.519 -2.434 -0.667 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -13.559 -2.777 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -12.464 -3.525 -1.879 1.00 0.00 H new ATOM 716 N VAL A 47 -10.818 0.810 0.533 1.00 0.00 N ATOM 717 CA VAL A 47 -9.830 1.855 0.758 1.00 0.00 C ATOM 718 C VAL A 47 -9.844 2.318 2.211 1.00 0.00 C ATOM 719 O VAL A 47 -8.792 2.575 2.804 1.00 0.00 O ATOM 720 CB VAL A 47 -10.098 3.044 -0.165 1.00 0.00 C ATOM 721 CG1 VAL A 47 -9.150 4.196 0.184 1.00 0.00 C ATOM 722 CG2 VAL A 47 -9.865 2.619 -1.615 1.00 0.00 C ATOM 0 H VAL A 47 -11.609 1.090 -0.047 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.846 1.441 0.536 1.00 0.00 H new ATOM 0 HB VAL A 47 -11.129 3.375 -0.038 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.345 5.041 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.312 4.499 1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.118 3.868 0.059 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.055 3.464 -2.277 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.833 2.288 -1.736 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -10.540 1.801 -1.867 1.00 0.00 H new ATOM 732 N GLU A 48 -11.042 2.457 2.770 1.00 0.00 N ATOM 733 CA GLU A 48 -11.180 2.922 4.142 1.00 0.00 C ATOM 734 C GLU A 48 -10.575 1.937 5.131 1.00 0.00 C ATOM 735 O GLU A 48 -9.798 2.325 5.994 1.00 0.00 O ATOM 736 CB GLU A 48 -12.663 3.117 4.472 1.00 0.00 C ATOM 737 CG GLU A 48 -13.248 4.229 3.600 1.00 0.00 C ATOM 738 CD GLU A 48 -12.608 5.566 3.956 1.00 0.00 C ATOM 739 OE1 GLU A 48 -12.547 5.874 5.135 1.00 0.00 O ATOM 740 OE2 GLU A 48 -12.196 6.265 3.047 1.00 0.00 O ATOM 0 H GLU A 48 -11.923 2.256 2.297 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.644 3.867 4.229 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -13.207 2.187 4.305 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.780 3.370 5.526 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -13.077 4.004 2.547 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -14.327 4.284 3.743 1.00 0.00 H new ATOM 747 N GLN A 49 -10.933 0.665 4.989 1.00 0.00 N ATOM 748 CA GLN A 49 -10.424 -0.375 5.878 1.00 0.00 C ATOM 749 C GLN A 49 -8.915 -0.491 5.750 1.00 0.00 C ATOM 750 O GLN A 49 -8.226 -0.757 6.732 1.00 0.00 O ATOM 751 CB GLN A 49 -11.076 -1.718 5.549 1.00 0.00 C ATOM 752 CG GLN A 49 -10.746 -2.110 4.117 1.00 0.00 C ATOM 753 CD GLN A 49 -11.457 -3.407 3.748 1.00 0.00 C ATOM 754 OE1 GLN A 49 -12.608 -3.615 4.129 1.00 0.00 O ATOM 755 NE2 GLN A 49 -10.835 -4.295 3.020 1.00 0.00 N ATOM 0 H GLN A 49 -11.572 0.329 4.269 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.671 -0.101 6.904 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.720 -2.484 6.237 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -12.156 -1.650 5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -11.048 -1.315 3.436 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -9.669 -2.233 4.005 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.881 -4.119 2.706 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.304 -5.165 2.765 1.00 0.00 H new ATOM 764 N MET A 50 -8.402 -0.293 4.535 1.00 0.00 N ATOM 765 CA MET A 50 -6.961 -0.376 4.309 1.00 0.00 C ATOM 766 C MET A 50 -6.225 0.755 5.020 1.00 0.00 C ATOM 767 O MET A 50 -5.179 0.536 5.632 1.00 0.00 O ATOM 768 CB MET A 50 -6.677 -0.298 2.804 1.00 0.00 C ATOM 769 CG MET A 50 -6.957 -1.654 2.154 1.00 0.00 C ATOM 770 SD MET A 50 -6.857 -1.480 0.354 1.00 0.00 S ATOM 771 CE MET A 50 -5.059 -1.619 0.212 1.00 0.00 C ATOM 0 H MET A 50 -8.954 -0.077 3.705 1.00 0.00 H new ATOM 0 HA MET A 50 -6.605 -1.324 4.712 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.300 0.471 2.346 1.00 0.00 H new ATOM 0 HB3 MET A 50 -5.639 -0.010 2.635 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.235 -2.394 2.501 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.945 -2.013 2.443 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.786 -1.752 -0.835 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.592 -0.712 0.597 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.714 -2.477 0.789 1.00 0.00 H new ATOM 781 N ILE A 51 -6.781 1.960 4.937 1.00 0.00 N ATOM 782 CA ILE A 51 -6.168 3.121 5.572 1.00 0.00 C ATOM 783 C ILE A 51 -6.504 3.170 7.054 1.00 0.00 C ATOM 784 O ILE A 51 -5.813 3.827 7.833 1.00 0.00 O ATOM 785 CB ILE A 51 -6.643 4.403 4.890 1.00 0.00 C ATOM 786 CG1 ILE A 51 -6.163 4.412 3.437 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.067 5.617 5.623 1.00 0.00 C ATOM 788 CD1 ILE A 51 -6.856 5.544 2.680 1.00 0.00 C ATOM 0 H ILE A 51 -7.649 2.157 4.440 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.086 3.036 5.466 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.732 4.447 4.916 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.082 4.544 3.401 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.383 3.455 2.964 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -6.406 6.531 5.136 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.406 5.611 6.659 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -4.978 5.575 5.597 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.515 5.552 1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -7.935 5.392 2.706 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -6.613 6.497 3.149 1.00 0.00 H new ATOM 800 N LYS A 52 -7.565 2.474 7.445 1.00 0.00 N ATOM 801 CA LYS A 52 -7.968 2.448 8.842 1.00 0.00 C ATOM 802 C LYS A 52 -7.134 1.431 9.619 1.00 0.00 C ATOM 803 O LYS A 52 -6.740 1.679 10.756 1.00 0.00 O ATOM 804 CB LYS A 52 -9.469 2.106 8.934 1.00 0.00 C ATOM 805 CG LYS A 52 -9.763 1.306 10.204 1.00 0.00 C ATOM 806 CD LYS A 52 -11.261 1.271 10.481 1.00 0.00 C ATOM 807 CE LYS A 52 -11.691 2.563 11.185 1.00 0.00 C ATOM 808 NZ LYS A 52 -13.072 2.410 11.693 1.00 0.00 N ATOM 0 H LYS A 52 -8.156 1.926 6.820 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.798 3.429 9.285 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -10.057 3.024 8.932 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.771 1.532 8.058 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -9.384 0.290 10.096 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -9.241 1.753 11.051 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -11.810 1.156 9.546 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -11.505 0.409 11.102 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.012 2.785 12.008 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -11.638 3.403 10.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -13.365 3.286 12.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -13.715 2.217 10.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -13.108 1.619 12.367 1.00 0.00 H new ATOM 822 N GLU A 53 -6.914 0.273 9.012 1.00 0.00 N ATOM 823 CA GLU A 53 -6.160 -0.784 9.668 1.00 0.00 C ATOM 824 C GLU A 53 -4.669 -0.494 9.577 1.00 0.00 C ATOM 825 O GLU A 53 -3.918 -0.729 10.525 1.00 0.00 O ATOM 826 CB GLU A 53 -6.479 -2.135 9.018 1.00 0.00 C ATOM 827 CG GLU A 53 -5.800 -2.228 7.651 1.00 0.00 C ATOM 828 CD GLU A 53 -6.319 -3.443 6.894 1.00 0.00 C ATOM 829 OE1 GLU A 53 -6.638 -4.425 7.540 1.00 0.00 O ATOM 830 OE2 GLU A 53 -6.389 -3.377 5.680 1.00 0.00 O ATOM 0 H GLU A 53 -7.244 0.043 8.075 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.445 -0.824 10.719 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.137 -2.947 9.660 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.557 -2.249 8.907 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.993 -1.322 7.077 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.720 -2.301 7.776 1.00 0.00 H new ATOM 837 N ALA A 54 -4.248 0.009 8.418 1.00 0.00 N ATOM 838 CA ALA A 54 -2.844 0.319 8.204 1.00 0.00 C ATOM 839 C ALA A 54 -2.397 1.457 9.117 1.00 0.00 C ATOM 840 O ALA A 54 -1.355 1.370 9.764 1.00 0.00 O ATOM 841 CB ALA A 54 -2.610 0.717 6.743 1.00 0.00 C ATOM 0 H ALA A 54 -4.855 0.207 7.623 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.260 -0.571 8.438 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.555 0.947 6.593 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.898 -0.108 6.091 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -3.210 1.595 6.504 1.00 0.00 H new ATOM 847 N ASP A 55 -3.194 2.520 9.162 1.00 0.00 N ATOM 848 CA ASP A 55 -2.880 3.668 9.992 1.00 0.00 C ATOM 849 C ASP A 55 -3.096 3.332 11.460 1.00 0.00 C ATOM 850 O ASP A 55 -4.096 2.721 11.828 1.00 0.00 O ATOM 851 CB ASP A 55 -3.765 4.853 9.605 1.00 0.00 C ATOM 852 CG ASP A 55 -3.290 6.109 10.326 1.00 0.00 C ATOM 853 OD1 ASP A 55 -2.399 5.988 11.149 1.00 0.00 O ATOM 854 OD2 ASP A 55 -3.824 7.170 10.046 1.00 0.00 O ATOM 0 H ASP A 55 -4.061 2.606 8.632 1.00 0.00 H new ATOM 0 HA ASP A 55 -1.834 3.932 9.836 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.731 5.007 8.526 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.803 4.644 9.865 1.00 0.00 H new ATOM 859 N LEU A 56 -2.149 3.731 12.295 1.00 0.00 N ATOM 860 CA LEU A 56 -2.235 3.471 13.736 1.00 0.00 C ATOM 861 C LEU A 56 -2.636 4.739 14.483 1.00 0.00 C ATOM 862 O LEU A 56 -2.886 4.699 15.685 1.00 0.00 O ATOM 863 CB LEU A 56 -0.877 2.969 14.259 1.00 0.00 C ATOM 864 CG LEU A 56 0.256 3.585 13.430 1.00 0.00 C ATOM 865 CD1 LEU A 56 0.167 5.117 13.482 1.00 0.00 C ATOM 866 CD2 LEU A 56 1.599 3.130 14.001 1.00 0.00 C ATOM 0 H LEU A 56 -1.311 4.236 12.007 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.994 2.707 13.907 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.759 3.237 15.309 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.833 1.881 14.201 1.00 0.00 H new ATOM 0 HG LEU A 56 0.167 3.259 12.394 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.975 5.549 12.891 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.792 5.440 13.076 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.255 5.452 14.516 1.00 0.00 H new ATOM 0 HD21 LEU A 56 2.409 3.565 13.416 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.684 3.458 15.037 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.663 2.043 13.958 1.00 0.00 H new ATOM 878 N ASP A 57 -2.690 5.862 13.768 1.00 0.00 N ATOM 879 CA ASP A 57 -3.059 7.141 14.379 1.00 0.00 C ATOM 880 C ASP A 57 -4.359 7.657 13.776 1.00 0.00 C ATOM 881 O ASP A 57 -4.841 8.725 14.149 1.00 0.00 O ATOM 882 CB ASP A 57 -1.943 8.163 14.156 1.00 0.00 C ATOM 883 CG ASP A 57 -1.673 8.324 12.666 1.00 0.00 C ATOM 884 OD1 ASP A 57 -2.609 8.181 11.903 1.00 0.00 O ATOM 885 OD2 ASP A 57 -0.534 8.583 12.308 1.00 0.00 O ATOM 0 H ASP A 57 -2.484 5.914 12.770 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.202 6.992 15.449 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.226 9.123 14.588 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.035 7.839 14.665 1.00 0.00 H new ATOM 890 N GLY A 58 -4.922 6.892 12.844 1.00 0.00 N ATOM 891 CA GLY A 58 -6.170 7.286 12.201 1.00 0.00 C ATOM 892 C GLY A 58 -6.144 8.760 11.815 1.00 0.00 C ATOM 893 O GLY A 58 -7.060 9.511 12.142 1.00 0.00 O ATOM 0 H GLY A 58 -4.537 6.004 12.520 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.334 6.677 11.312 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.006 7.098 12.875 1.00 0.00 H new ATOM 897 N ASP A 59 -5.085 9.172 11.119 1.00 0.00 N ATOM 898 CA ASP A 59 -4.945 10.564 10.692 1.00 0.00 C ATOM 899 C ASP A 59 -5.351 10.714 9.232 1.00 0.00 C ATOM 900 O ASP A 59 -5.214 11.789 8.650 1.00 0.00 O ATOM 901 CB ASP A 59 -3.498 11.021 10.874 1.00 0.00 C ATOM 902 CG ASP A 59 -2.551 10.067 10.151 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.014 9.358 9.275 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.380 10.047 10.494 1.00 0.00 O ATOM 0 H ASP A 59 -4.314 8.565 10.840 1.00 0.00 H new ATOM 0 HA ASP A 59 -5.599 11.184 11.305 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.376 12.032 10.484 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.251 11.057 11.935 1.00 0.00 H new ATOM 909 N GLY A 60 -5.853 9.631 8.645 1.00 0.00 N ATOM 910 CA GLY A 60 -6.275 9.658 7.250 1.00 0.00 C ATOM 911 C GLY A 60 -5.074 9.761 6.323 1.00 0.00 C ATOM 912 O GLY A 60 -5.227 9.879 5.109 1.00 0.00 O ATOM 0 H GLY A 60 -5.976 8.731 9.110 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -6.841 8.756 7.019 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -6.942 10.504 7.084 1.00 0.00 H new ATOM 916 N GLN A 61 -3.875 9.720 6.901 1.00 0.00 N ATOM 917 CA GLN A 61 -2.643 9.814 6.114 1.00 0.00 C ATOM 918 C GLN A 61 -1.686 8.691 6.489 1.00 0.00 C ATOM 919 O GLN A 61 -1.166 8.649 7.605 1.00 0.00 O ATOM 920 CB GLN A 61 -1.975 11.165 6.380 1.00 0.00 C ATOM 921 CG GLN A 61 -2.932 12.291 5.987 1.00 0.00 C ATOM 922 CD GLN A 61 -2.377 13.635 6.448 1.00 0.00 C ATOM 923 OE1 GLN A 61 -1.195 13.918 6.257 1.00 0.00 O ATOM 924 NE2 GLN A 61 -3.163 14.483 7.050 1.00 0.00 N ATOM 0 H GLN A 61 -3.729 9.623 7.906 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.891 9.725 5.056 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.709 11.250 7.434 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -1.049 11.244 5.810 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.073 12.298 4.906 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.911 12.120 6.435 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -4.143 14.247 7.208 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -2.798 15.383 7.363 1.00 0.00 H new ATOM 933 N VAL A 62 -1.452 7.780 5.546 1.00 0.00 N ATOM 934 CA VAL A 62 -0.551 6.660 5.791 1.00 0.00 C ATOM 935 C VAL A 62 0.892 7.084 5.550 1.00 0.00 C ATOM 936 O VAL A 62 1.227 7.610 4.485 1.00 0.00 O ATOM 937 CB VAL A 62 -0.901 5.500 4.863 1.00 0.00 C ATOM 938 CG1 VAL A 62 -0.151 4.245 5.303 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.407 5.241 4.913 1.00 0.00 C ATOM 0 H VAL A 62 -1.870 7.796 4.616 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.662 6.342 6.828 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.611 5.754 3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.403 3.419 4.638 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.922 4.429 5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.436 3.990 6.324 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.656 4.412 4.250 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.699 4.990 5.933 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -2.941 6.135 4.592 1.00 0.00 H new ATOM 949 N ASN A 63 1.744 6.850 6.549 1.00 0.00 N ATOM 950 CA ASN A 63 3.154 7.212 6.444 1.00 0.00 C ATOM 951 C ASN A 63 3.955 6.065 5.842 1.00 0.00 C ATOM 952 O ASN A 63 3.571 4.901 5.953 1.00 0.00 O ATOM 953 CB ASN A 63 3.712 7.557 7.827 1.00 0.00 C ATOM 954 CG ASN A 63 2.855 8.637 8.480 1.00 0.00 C ATOM 955 OD1 ASN A 63 2.777 8.710 9.706 1.00 0.00 O ATOM 956 ND2 ASN A 63 2.202 9.483 7.730 1.00 0.00 N ATOM 0 H ASN A 63 1.483 6.414 7.433 1.00 0.00 H new ATOM 0 HA ASN A 63 3.239 8.082 5.793 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.729 6.666 8.454 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.742 7.903 7.737 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.626 10.206 8.160 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.268 9.421 6.714 1.00 0.00 H new ATOM 963 N TYR A 64 5.068 6.402 5.201 1.00 0.00 N ATOM 964 CA TYR A 64 5.910 5.390 4.578 1.00 0.00 C ATOM 965 C TYR A 64 6.222 4.273 5.567 1.00 0.00 C ATOM 966 O TYR A 64 6.244 3.098 5.199 1.00 0.00 O ATOM 967 CB TYR A 64 7.220 6.028 4.098 1.00 0.00 C ATOM 968 CG TYR A 64 8.134 4.953 3.550 1.00 0.00 C ATOM 969 CD1 TYR A 64 7.742 4.208 2.431 1.00 0.00 C ATOM 970 CD2 TYR A 64 9.373 4.701 4.154 1.00 0.00 C ATOM 971 CE1 TYR A 64 8.582 3.216 1.919 1.00 0.00 C ATOM 972 CE2 TYR A 64 10.213 3.707 3.642 1.00 0.00 C ATOM 973 CZ TYR A 64 9.818 2.964 2.524 1.00 0.00 C ATOM 974 OH TYR A 64 10.648 1.984 2.021 1.00 0.00 O ATOM 0 H TYR A 64 5.406 7.359 5.100 1.00 0.00 H new ATOM 0 HA TYR A 64 5.375 4.969 3.727 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.014 6.772 3.329 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.707 6.549 4.923 1.00 0.00 H new ATOM 0 HD1 TYR A 64 6.788 4.401 1.963 1.00 0.00 H new ATOM 0 HD2 TYR A 64 9.680 5.275 5.016 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.277 2.643 1.056 1.00 0.00 H new ATOM 0 HE2 TYR A 64 11.167 3.513 4.110 1.00 0.00 H new ATOM 0 HH TYR A 64 11.466 1.941 2.558 1.00 0.00 H new ATOM 984 N GLU A 65 6.473 4.643 6.818 1.00 0.00 N ATOM 985 CA GLU A 65 6.795 3.658 7.843 1.00 0.00 C ATOM 986 C GLU A 65 5.620 2.713 8.070 1.00 0.00 C ATOM 987 O GLU A 65 5.794 1.494 8.124 1.00 0.00 O ATOM 988 CB GLU A 65 7.130 4.370 9.155 1.00 0.00 C ATOM 989 CG GLU A 65 8.225 5.402 8.902 1.00 0.00 C ATOM 990 CD GLU A 65 9.515 4.709 8.476 1.00 0.00 C ATOM 991 OE1 GLU A 65 9.638 3.523 8.728 1.00 0.00 O ATOM 992 OE2 GLU A 65 10.362 5.376 7.900 1.00 0.00 O ATOM 0 H GLU A 65 6.460 5.609 7.145 1.00 0.00 H new ATOM 0 HA GLU A 65 7.654 3.078 7.506 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.241 4.857 9.556 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.461 3.647 9.901 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.906 6.099 8.127 1.00 0.00 H new ATOM 0 HG3 GLU A 65 8.399 5.987 9.805 1.00 0.00 H new ATOM 999 N GLU A 66 4.424 3.284 8.195 1.00 0.00 N ATOM 1000 CA GLU A 66 3.221 2.482 8.415 1.00 0.00 C ATOM 1001 C GLU A 66 3.026 1.489 7.271 1.00 0.00 C ATOM 1002 O GLU A 66 2.611 0.348 7.478 1.00 0.00 O ATOM 1003 CB GLU A 66 1.995 3.388 8.529 1.00 0.00 C ATOM 1004 CG GLU A 66 2.065 4.175 9.841 1.00 0.00 C ATOM 1005 CD GLU A 66 0.933 5.195 9.906 1.00 0.00 C ATOM 1006 OE1 GLU A 66 0.191 5.305 8.943 1.00 0.00 O ATOM 1007 OE2 GLU A 66 0.824 5.855 10.923 1.00 0.00 O ATOM 0 H GLU A 66 4.262 4.290 8.148 1.00 0.00 H new ATOM 0 HA GLU A 66 3.342 1.928 9.346 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.956 4.074 7.682 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.084 2.791 8.498 1.00 0.00 H new ATOM 0 HG2 GLU A 66 1.997 3.491 10.687 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.026 4.683 9.918 1.00 0.00 H new ATOM 1014 N PHE A 67 3.329 1.932 6.061 1.00 0.00 N ATOM 1015 CA PHE A 67 3.191 1.071 4.894 1.00 0.00 C ATOM 1016 C PHE A 67 4.210 -0.065 4.927 1.00 0.00 C ATOM 1017 O PHE A 67 3.874 -1.223 4.680 1.00 0.00 O ATOM 1018 CB PHE A 67 3.378 1.891 3.614 1.00 0.00 C ATOM 1019 CG PHE A 67 3.450 0.965 2.419 1.00 0.00 C ATOM 1020 CD1 PHE A 67 2.348 0.167 2.085 1.00 0.00 C ATOM 1021 CD2 PHE A 67 4.620 0.896 1.650 1.00 0.00 C ATOM 1022 CE1 PHE A 67 2.415 -0.696 0.984 1.00 0.00 C ATOM 1023 CE2 PHE A 67 4.688 0.034 0.551 1.00 0.00 C ATOM 1024 CZ PHE A 67 3.585 -0.762 0.216 1.00 0.00 C ATOM 0 H PHE A 67 3.669 2.873 5.861 1.00 0.00 H new ATOM 0 HA PHE A 67 2.191 0.639 4.909 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.550 2.590 3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.290 2.485 3.681 1.00 0.00 H new ATOM 0 HD1 PHE A 67 1.446 0.217 2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.471 1.510 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 67 1.565 -1.311 0.727 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.591 -0.018 -0.039 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.636 -1.426 -0.634 1.00 0.00 H new ATOM 1034 N VAL A 68 5.464 0.281 5.214 1.00 0.00 N ATOM 1035 CA VAL A 68 6.523 -0.719 5.238 1.00 0.00 C ATOM 1036 C VAL A 68 6.194 -1.836 6.227 1.00 0.00 C ATOM 1037 O VAL A 68 6.218 -3.018 5.875 1.00 0.00 O ATOM 1038 CB VAL A 68 7.845 -0.050 5.651 1.00 0.00 C ATOM 1039 CG1 VAL A 68 8.902 -1.123 5.940 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.339 0.861 4.522 1.00 0.00 C ATOM 0 H VAL A 68 5.766 1.231 5.430 1.00 0.00 H new ATOM 0 HA VAL A 68 6.615 -1.151 4.242 1.00 0.00 H new ATOM 0 HB VAL A 68 7.678 0.544 6.549 1.00 0.00 H new ATOM 0 HG11 VAL A 68 9.836 -0.644 6.232 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.556 -1.766 6.749 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.066 -1.723 5.045 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.276 1.333 4.819 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.500 0.269 3.621 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.593 1.630 4.322 1.00 0.00 H new ATOM 1050 N LYS A 69 5.880 -1.456 7.458 1.00 0.00 N ATOM 1051 CA LYS A 69 5.553 -2.444 8.480 1.00 0.00 C ATOM 1052 C LYS A 69 4.322 -3.242 8.072 1.00 0.00 C ATOM 1053 O LYS A 69 4.238 -4.448 8.320 1.00 0.00 O ATOM 1054 CB LYS A 69 5.314 -1.745 9.819 1.00 0.00 C ATOM 1055 CG LYS A 69 4.105 -0.820 9.711 1.00 0.00 C ATOM 1056 CD LYS A 69 3.861 -0.122 11.048 1.00 0.00 C ATOM 1057 CE LYS A 69 4.997 0.866 11.341 1.00 0.00 C ATOM 1058 NZ LYS A 69 4.523 1.889 12.305 1.00 0.00 N ATOM 0 H LYS A 69 5.844 -0.486 7.771 1.00 0.00 H new ATOM 0 HA LYS A 69 6.390 -3.134 8.585 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.148 -2.485 10.602 1.00 0.00 H new ATOM 0 HB3 LYS A 69 6.197 -1.173 10.104 1.00 0.00 H new ATOM 0 HG2 LYS A 69 4.272 -0.079 8.929 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.223 -1.393 9.424 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.907 0.405 11.023 1.00 0.00 H new ATOM 0 HD3 LYS A 69 3.796 -0.861 11.847 1.00 0.00 H new ATOM 0 HE2 LYS A 69 5.858 0.337 11.749 1.00 0.00 H new ATOM 0 HE3 LYS A 69 5.325 1.344 10.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 5.292 2.560 12.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.714 2.401 11.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 4.230 1.424 13.188 1.00 0.00 H new ATOM 1072 N MET A 70 3.363 -2.561 7.449 1.00 0.00 N ATOM 1073 CA MET A 70 2.146 -3.223 7.015 1.00 0.00 C ATOM 1074 C MET A 70 2.441 -4.230 5.917 1.00 0.00 C ATOM 1075 O MET A 70 1.974 -5.364 5.968 1.00 0.00 O ATOM 1076 CB MET A 70 1.144 -2.174 6.507 1.00 0.00 C ATOM 1077 CG MET A 70 0.387 -1.543 7.682 1.00 0.00 C ATOM 1078 SD MET A 70 -0.659 -2.792 8.480 1.00 0.00 S ATOM 1079 CE MET A 70 -1.749 -3.118 7.073 1.00 0.00 C ATOM 0 H MET A 70 3.408 -1.564 7.238 1.00 0.00 H new ATOM 0 HA MET A 70 1.718 -3.757 7.863 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.670 -1.400 5.948 1.00 0.00 H new ATOM 0 HB3 MET A 70 0.438 -2.640 5.819 1.00 0.00 H new ATOM 0 HG2 MET A 70 1.094 -1.132 8.403 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.226 -0.714 7.329 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.734 -3.411 7.436 1.00 0.00 H new ATOM 0 HE2 MET A 70 -1.839 -2.217 6.466 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.331 -3.923 6.468 1.00 0.00 H new ATOM 1089 N MET A 71 3.221 -3.808 4.934 1.00 0.00 N ATOM 1090 CA MET A 71 3.571 -4.679 3.829 1.00 0.00 C ATOM 1091 C MET A 71 4.306 -5.912 4.336 1.00 0.00 C ATOM 1092 O MET A 71 4.184 -6.996 3.766 1.00 0.00 O ATOM 1093 CB MET A 71 4.446 -3.927 2.822 1.00 0.00 C ATOM 1094 CG MET A 71 4.891 -4.890 1.709 1.00 0.00 C ATOM 1095 SD MET A 71 5.124 -3.968 0.170 1.00 0.00 S ATOM 1096 CE MET A 71 3.428 -4.113 -0.440 1.00 0.00 C ATOM 0 H MET A 71 3.621 -2.871 4.881 1.00 0.00 H new ATOM 0 HA MET A 71 2.653 -4.997 3.335 1.00 0.00 H new ATOM 0 HB2 MET A 71 3.891 -3.092 2.394 1.00 0.00 H new ATOM 0 HB3 MET A 71 5.318 -3.507 3.324 1.00 0.00 H new ATOM 0 HG2 MET A 71 5.819 -5.386 1.992 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.143 -5.670 1.568 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.406 -3.900 -1.509 1.00 0.00 H new ATOM 0 HE2 MET A 71 3.064 -5.125 -0.265 1.00 0.00 H new ATOM 0 HE3 MET A 71 2.790 -3.402 0.085 1.00 0.00 H new ATOM 1106 N MET A 72 5.069 -5.737 5.410 1.00 0.00 N ATOM 1107 CA MET A 72 5.811 -6.852 5.992 1.00 0.00 C ATOM 1108 C MET A 72 4.866 -7.846 6.662 1.00 0.00 C ATOM 1109 O MET A 72 4.991 -9.059 6.476 1.00 0.00 O ATOM 1110 CB MET A 72 6.814 -6.323 7.020 1.00 0.00 C ATOM 1111 CG MET A 72 8.006 -5.699 6.294 1.00 0.00 C ATOM 1112 SD MET A 72 9.154 -5.003 7.506 1.00 0.00 S ATOM 1113 CE MET A 72 10.347 -4.331 6.324 1.00 0.00 C ATOM 0 H MET A 72 5.190 -4.846 5.891 1.00 0.00 H new ATOM 0 HA MET A 72 6.342 -7.367 5.191 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.337 -5.582 7.662 1.00 0.00 H new ATOM 0 HB3 MET A 72 7.151 -7.134 7.665 1.00 0.00 H new ATOM 0 HG2 MET A 72 8.512 -6.452 5.689 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.663 -4.920 5.613 1.00 0.00 H new ATOM 0 HE1 MET A 72 10.948 -3.563 6.811 1.00 0.00 H new ATOM 0 HE2 MET A 72 10.998 -5.130 5.970 1.00 0.00 H new ATOM 0 HE3 MET A 72 9.815 -3.894 5.479 1.00 0.00 H new ATOM 1123 N THR A 73 3.922 -7.327 7.438 1.00 0.00 N ATOM 1124 CA THR A 73 2.960 -8.177 8.128 1.00 0.00 C ATOM 1125 C THR A 73 2.085 -8.920 7.130 1.00 0.00 C ATOM 1126 O THR A 73 1.663 -10.047 7.380 1.00 0.00 O ATOM 1127 CB THR A 73 2.076 -7.335 9.049 1.00 0.00 C ATOM 1128 OG1 THR A 73 2.898 -6.530 9.886 1.00 0.00 O ATOM 1129 CG2 THR A 73 1.198 -8.251 9.904 1.00 0.00 C ATOM 0 H THR A 73 3.802 -6.328 7.605 1.00 0.00 H new ATOM 0 HA THR A 73 3.515 -8.903 8.722 1.00 0.00 H new ATOM 0 HB THR A 73 1.434 -6.691 8.448 1.00 0.00 H new ATOM 0 HG1 THR A 73 3.225 -5.758 9.379 1.00 0.00 H new ATOM 0 HG21 THR A 73 0.570 -7.646 10.558 1.00 0.00 H new ATOM 0 HG22 THR A 73 0.567 -8.859 9.256 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.831 -8.901 10.508 1.00 0.00 H new ATOM 1137 N VAL A 74 1.812 -8.279 6.000 1.00 0.00 N ATOM 1138 CA VAL A 74 0.969 -8.895 4.981 1.00 0.00 C ATOM 1139 C VAL A 74 1.552 -10.230 4.531 1.00 0.00 C ATOM 1140 O VAL A 74 0.865 -11.253 4.548 1.00 0.00 O ATOM 1141 CB VAL A 74 0.853 -7.954 3.771 1.00 0.00 C ATOM 1142 CG1 VAL A 74 0.248 -8.709 2.577 1.00 0.00 C ATOM 1143 CG2 VAL A 74 -0.047 -6.761 4.130 1.00 0.00 C ATOM 0 H VAL A 74 2.156 -7.347 5.767 1.00 0.00 H new ATOM 0 HA VAL A 74 -0.018 -9.072 5.409 1.00 0.00 H new ATOM 0 HB VAL A 74 1.846 -7.594 3.503 1.00 0.00 H new ATOM 0 HG11 VAL A 74 0.169 -8.036 1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 74 0.889 -9.551 2.317 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -0.743 -9.076 2.843 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -0.128 -6.095 3.271 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -1.038 -7.122 4.404 1.00 0.00 H new ATOM 0 HG23 VAL A 74 0.386 -6.218 4.970 1.00 0.00 H new ATOM 1205 N GLY A 80 -4.933 -7.977 6.470 1.00 0.00 N ATOM 1206 CA GLY A 80 -5.599 -6.977 5.648 1.00 0.00 C ATOM 1207 C GLY A 80 -6.228 -7.614 4.412 1.00 0.00 C ATOM 1208 O GLY A 80 -5.571 -8.353 3.680 1.00 0.00 O ATOM 0 HA2 GLY A 80 -6.369 -6.474 6.234 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.881 -6.215 5.343 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.504 -7.322 4.187 1.00 0.00 N ATOM 1213 CA ASN A 81 -8.208 -7.867 3.032 1.00 0.00 C ATOM 1214 C ASN A 81 -7.804 -7.126 1.755 1.00 0.00 C ATOM 1215 O ASN A 81 -7.547 -7.736 0.711 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.721 -7.749 3.244 1.00 0.00 C ATOM 1217 CG ASN A 81 -10.463 -8.485 2.134 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -9.845 -8.943 1.171 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -11.758 -8.629 2.209 1.00 0.00 N ATOM 0 H ASN A 81 -8.068 -6.716 4.783 1.00 0.00 H new ATOM 0 HA ASN A 81 -7.938 -8.917 2.924 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -9.994 -8.166 4.213 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -10.014 -6.699 3.254 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -12.260 -9.121 1.470 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -12.268 -8.249 3.007 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.728 -5.803 1.851 1.00 0.00 N ATOM 1227 CA GLY A 82 -7.346 -4.990 0.707 1.00 0.00 C ATOM 1228 C GLY A 82 -5.855 -5.123 0.410 1.00 0.00 C ATOM 1229 O GLY A 82 -5.452 -5.321 -0.737 1.00 0.00 O ATOM 0 H GLY A 82 -7.924 -5.276 2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.922 -5.293 -0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.589 -3.946 0.902 1.00 0.00 H new ATOM 1233 N TRP A 83 -5.039 -5.021 1.455 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.595 -5.136 1.292 1.00 0.00 C ATOM 1235 C TRP A 83 -3.253 -6.474 0.642 1.00 0.00 C ATOM 1236 O TRP A 83 -2.396 -6.546 -0.238 1.00 0.00 O ATOM 1237 CB TRP A 83 -2.910 -5.023 2.653 1.00 0.00 C ATOM 1238 CG TRP A 83 -3.014 -3.622 3.154 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -3.691 -3.244 4.261 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.445 -2.407 2.586 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -3.570 -1.874 4.413 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -2.812 -1.313 3.405 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.654 -2.151 1.453 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -2.409 -0.011 3.110 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -1.247 -0.842 1.152 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -1.623 0.225 1.978 1.00 0.00 C ATOM 0 H TRP A 83 -5.349 -4.861 2.413 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.241 -4.330 0.650 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.374 -5.708 3.362 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.863 -5.312 2.569 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -4.237 -3.903 4.919 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -3.990 -1.344 5.177 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -1.358 -2.967 0.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.701 0.808 3.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.640 -0.656 0.278 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.306 1.230 1.741 1.00 0.00 H new ATOM 1257 N SER A 84 -3.937 -7.529 1.078 1.00 0.00 N ATOM 1258 CA SER A 84 -3.709 -8.859 0.524 1.00 0.00 C ATOM 1259 C SER A 84 -4.055 -8.877 -0.962 1.00 0.00 C ATOM 1260 O SER A 84 -3.355 -9.502 -1.769 1.00 0.00 O ATOM 1261 CB SER A 84 -4.562 -9.889 1.264 1.00 0.00 C ATOM 1262 OG SER A 84 -4.075 -10.036 2.592 1.00 0.00 O ATOM 0 H SER A 84 -4.648 -7.489 1.808 1.00 0.00 H new ATOM 0 HA SER A 84 -2.656 -9.112 0.647 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.604 -9.571 1.280 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.529 -10.846 0.744 1.00 0.00 H new ATOM 0 HG SER A 84 -4.696 -9.607 3.217 1.00 0.00 H new ATOM 1268 N ARG A 85 -5.129 -8.174 -1.323 1.00 0.00 N ATOM 1269 CA ARG A 85 -5.538 -8.105 -2.725 1.00 0.00 C ATOM 1270 C ARG A 85 -4.471 -7.414 -3.568 1.00 0.00 C ATOM 1271 O ARG A 85 -4.154 -7.853 -4.675 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.867 -7.358 -2.846 1.00 0.00 C ATOM 1273 CG ARG A 85 -8.009 -8.264 -2.386 1.00 0.00 C ATOM 1274 CD ARG A 85 -9.320 -7.481 -2.400 1.00 0.00 C ATOM 1275 NE ARG A 85 -10.428 -8.349 -2.027 1.00 0.00 N ATOM 1276 CZ ARG A 85 -11.625 -7.849 -1.740 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -11.823 -6.560 -1.786 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -12.604 -8.647 -1.411 1.00 0.00 N ATOM 0 H ARG A 85 -5.722 -7.653 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 85 -5.663 -9.122 -3.097 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -6.842 -6.452 -2.241 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -7.029 -7.048 -3.878 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -8.085 -9.132 -3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -7.808 -8.639 -1.382 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -9.258 -6.641 -1.708 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -9.493 -7.065 -3.392 1.00 0.00 H new ATOM 0 HE ARG A 85 -10.283 -9.358 -1.985 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -11.058 -5.935 -2.042 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -12.742 -6.177 -1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -12.450 -9.655 -1.374 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -13.523 -8.263 -1.191 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.919 -6.331 -3.039 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.888 -5.589 -3.746 1.00 0.00 C ATOM 1294 C LEU A 86 -1.603 -6.411 -3.829 1.00 0.00 C ATOM 1295 O LEU A 86 -0.880 -6.362 -4.821 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.613 -4.259 -3.038 1.00 0.00 C ATOM 1297 CG LEU A 86 -1.575 -3.447 -3.831 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -2.165 -3.026 -5.191 1.00 0.00 C ATOM 1299 CD2 LEU A 86 -1.179 -2.204 -3.030 1.00 0.00 C ATOM 0 H LEU A 86 -4.167 -5.949 -2.126 1.00 0.00 H new ATOM 0 HA LEU A 86 -3.240 -5.385 -4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.538 -3.690 -2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.248 -4.444 -2.028 1.00 0.00 H new ATOM 0 HG LEU A 86 -0.692 -4.063 -4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -1.424 -2.451 -5.747 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -2.437 -3.915 -5.761 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -3.052 -2.414 -5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -0.443 -1.628 -3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -2.062 -1.590 -2.852 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -0.750 -2.508 -2.075 1.00 0.00 H new ATOM 1311 N ARG A 87 -1.324 -7.145 -2.764 1.00 0.00 N ATOM 1312 CA ARG A 87 -0.123 -7.973 -2.707 1.00 0.00 C ATOM 1313 C ARG A 87 -0.302 -9.243 -3.529 1.00 0.00 C ATOM 1314 O ARG A 87 0.669 -9.921 -3.865 1.00 0.00 O ATOM 1315 CB ARG A 87 0.214 -8.320 -1.239 1.00 0.00 C ATOM 1316 CG ARG A 87 1.442 -7.516 -0.790 1.00 0.00 C ATOM 1317 CD ARG A 87 2.707 -8.080 -1.481 1.00 0.00 C ATOM 1318 NE ARG A 87 3.485 -6.994 -2.058 1.00 0.00 N ATOM 1319 CZ ARG A 87 4.638 -7.232 -2.671 1.00 0.00 C ATOM 1320 NH1 ARG A 87 5.087 -8.454 -2.759 1.00 0.00 N ATOM 1321 NH2 ARG A 87 5.321 -6.248 -3.191 1.00 0.00 N ATOM 0 H ARG A 87 -1.908 -7.187 -1.929 1.00 0.00 H new ATOM 0 HA ARG A 87 0.707 -7.409 -3.133 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -0.637 -8.093 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 87 0.411 -9.388 -1.143 1.00 0.00 H new ATOM 0 HG2 ARG A 87 1.314 -6.464 -1.044 1.00 0.00 H new ATOM 0 HG3 ARG A 87 1.551 -7.572 0.293 1.00 0.00 H new ATOM 0 HD2 ARG A 87 3.312 -8.628 -0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 87 2.421 -8.787 -2.260 1.00 0.00 H new ATOM 0 HE ARG A 87 3.140 -6.037 -1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 87 4.552 -9.224 -2.357 1.00 0.00 H new ATOM 0 HH12 ARG A 87 5.973 -8.639 -3.230 1.00 0.00 H new ATOM 0 HH21 ARG A 87 4.969 -5.293 -3.127 1.00 0.00 H new ATOM 0 HH22 ARG A 87 6.207 -6.435 -3.661 1.00 0.00 H new ATOM 1335 N ARG A 88 -1.549 -9.561 -3.839 1.00 0.00 N ATOM 1336 CA ARG A 88 -1.847 -10.755 -4.621 1.00 0.00 C ATOM 1337 C ARG A 88 -1.574 -10.512 -6.103 1.00 0.00 C ATOM 1338 O ARG A 88 -0.971 -11.345 -6.780 1.00 0.00 O ATOM 1339 CB ARG A 88 -3.308 -11.156 -4.425 1.00 0.00 C ATOM 1340 CG ARG A 88 -3.581 -12.476 -5.151 1.00 0.00 C ATOM 1341 CD ARG A 88 -5.059 -12.833 -5.022 1.00 0.00 C ATOM 1342 NE ARG A 88 -5.388 -13.143 -3.638 1.00 0.00 N ATOM 1343 CZ ARG A 88 -6.622 -13.488 -3.285 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -7.564 -13.554 -4.187 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -6.893 -13.762 -2.038 1.00 0.00 N ATOM 0 H ARG A 88 -2.366 -9.016 -3.565 1.00 0.00 H new ATOM 0 HA ARG A 88 -1.201 -11.562 -4.276 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -3.527 -11.262 -3.362 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -3.964 -10.375 -4.810 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -3.308 -12.388 -6.203 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -2.966 -13.270 -4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -5.672 -12.002 -5.371 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -5.290 -13.688 -5.657 1.00 0.00 H new ATOM 0 HE ARG A 88 -4.659 -13.095 -2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -7.353 -13.341 -5.162 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -8.511 -13.819 -3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -6.157 -13.711 -1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -7.840 -14.027 -1.768 1.00 0.00 H new