USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 477 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 19 ASN : amide:sc= -0.817 K(o=-0.82,f=-3.9!) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0329) USER MOD Single : A 10 SER OG : rot -16:sc= 0.673 USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.00912) USER MOD Single : A 37 THR OG1 : rot 90:sc= 1.19 USER MOD Single : A 41 GLN : amide:sc= -0.0264 K(o=-0.026,f=-1.1!) USER MOD Single : A 42 ASN : amide:sc= -0.996 K(o=-1,f=-2.2!) USER MOD Single : A 43 ASN : amide:sc= -5.09! C(o=-5.1!,f=-5.2!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 177:sc= -4.12! USER MOD Single : A 56 ASN : amide:sc= -0.143 K(o=-0.14,f=-2.3!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -0.01 X(o=-0.01,f=-0.052) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot -58:sc= -0.481 USER MOD Single : A 63 TYR OH : rot 165:sc= -1.14 USER MOD Single : A 65 GLN : amide:sc= -0.0427 K(o=-0.043,f=-0.64) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N SER A 10 12.046 -6.289 0.900 1.00 0.00 N ATOM 105 CA SER A 10 12.044 -6.990 -0.373 1.00 0.00 C ATOM 106 C SER A 10 10.610 -7.147 -0.883 1.00 0.00 C ATOM 107 O SER A 10 9.656 -6.884 -0.153 1.00 0.00 O ATOM 108 CB SER A 10 12.717 -8.358 -0.250 1.00 0.00 C ATOM 109 OG SER A 10 12.930 -8.727 1.110 1.00 0.00 O ATOM 0 HA SER A 10 12.614 -6.398 -1.089 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.099 -9.112 -0.738 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.672 -8.341 -0.775 1.00 0.00 H new ATOM 0 HG SER A 10 12.837 -7.937 1.682 1.00 0.00 H new ATOM 115 N PRO A 11 10.501 -7.587 -2.165 1.00 0.00 N ATOM 116 CA PRO A 11 9.199 -7.783 -2.780 1.00 0.00 C ATOM 117 C PRO A 11 8.528 -9.052 -2.251 1.00 0.00 C ATOM 118 O PRO A 11 9.195 -9.933 -1.711 1.00 0.00 O ATOM 119 CB PRO A 11 9.475 -7.836 -4.274 1.00 0.00 C ATOM 120 CG PRO A 11 10.959 -8.134 -4.415 1.00 0.00 C ATOM 121 CD PRO A 11 11.609 -7.909 -3.059 1.00 0.00 C ATOM 0 HA PRO A 11 8.498 -6.982 -2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.874 -8.608 -4.755 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.220 -6.890 -4.752 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.113 -9.161 -4.747 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.409 -7.486 -5.167 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.143 -8.798 -2.723 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.335 -7.097 -3.098 1.00 0.00 H new ATOM 129 N PRO A 12 7.181 -9.107 -2.429 1.00 0.00 N ATOM 130 CA PRO A 12 6.412 -10.253 -1.976 1.00 0.00 C ATOM 131 C PRO A 12 6.618 -11.453 -2.903 1.00 0.00 C ATOM 132 O PRO A 12 7.369 -11.370 -3.873 1.00 0.00 O ATOM 133 CB PRO A 12 4.971 -9.771 -1.940 1.00 0.00 C ATOM 134 CG PRO A 12 4.926 -8.527 -2.813 1.00 0.00 C ATOM 135 CD PRO A 12 6.357 -8.082 -3.065 1.00 0.00 C ATOM 0 HA PRO A 12 6.724 -10.607 -0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.293 -10.537 -2.317 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.660 -9.544 -0.920 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.421 -8.740 -3.755 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.361 -7.735 -2.321 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.567 -8.010 -4.132 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.547 -7.098 -2.636 1.00 0.00 H new ATOM 143 N GLU A 13 5.937 -12.540 -2.571 1.00 0.00 N ATOM 144 CA GLU A 13 6.036 -13.755 -3.361 1.00 0.00 C ATOM 145 C GLU A 13 4.764 -13.957 -4.186 1.00 0.00 C ATOM 146 O GLU A 13 4.832 -14.229 -5.384 1.00 0.00 O ATOM 147 CB GLU A 13 6.310 -14.968 -2.470 1.00 0.00 C ATOM 148 CG GLU A 13 7.810 -15.256 -2.381 1.00 0.00 C ATOM 149 CD GLU A 13 8.114 -16.237 -1.248 1.00 0.00 C ATOM 150 OE1 GLU A 13 8.016 -17.456 -1.510 1.00 0.00 O ATOM 151 OE2 GLU A 13 8.438 -15.747 -0.144 1.00 0.00 O ATOM 0 H GLU A 13 5.315 -12.604 -1.766 1.00 0.00 H new ATOM 0 HA GLU A 13 6.877 -13.652 -4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.911 -14.788 -1.472 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.792 -15.840 -2.868 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.162 -15.668 -3.327 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.353 -14.325 -2.217 1.00 0.00 H new ATOM 158 N ASP A 14 3.631 -13.816 -3.512 1.00 0.00 N ATOM 159 CA ASP A 14 2.345 -13.980 -4.168 1.00 0.00 C ATOM 160 C ASP A 14 2.197 -12.920 -5.262 1.00 0.00 C ATOM 161 O ASP A 14 1.996 -11.743 -4.968 1.00 0.00 O ATOM 162 CB ASP A 14 1.194 -13.800 -3.176 1.00 0.00 C ATOM 163 CG ASP A 14 0.557 -15.100 -2.682 1.00 0.00 C ATOM 164 OD1 ASP A 14 1.316 -15.934 -2.143 1.00 0.00 O ATOM 165 OD2 ASP A 14 -0.674 -15.229 -2.853 1.00 0.00 O ATOM 0 H ASP A 14 3.578 -13.590 -2.519 1.00 0.00 H new ATOM 0 HA ASP A 14 2.306 -14.985 -4.587 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.561 -13.242 -2.314 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.422 -13.190 -3.645 1.00 0.00 H new ATOM 170 N GLU A 15 2.302 -13.377 -6.501 1.00 0.00 N ATOM 171 CA GLU A 15 2.182 -12.483 -7.641 1.00 0.00 C ATOM 172 C GLU A 15 0.931 -11.613 -7.503 1.00 0.00 C ATOM 173 O GLU A 15 1.021 -10.386 -7.498 1.00 0.00 O ATOM 174 CB GLU A 15 2.163 -13.268 -8.954 1.00 0.00 C ATOM 175 CG GLU A 15 2.403 -12.343 -10.149 1.00 0.00 C ATOM 176 CD GLU A 15 1.473 -12.697 -11.312 1.00 0.00 C ATOM 177 OE1 GLU A 15 1.435 -13.896 -11.663 1.00 0.00 O ATOM 178 OE2 GLU A 15 0.822 -11.761 -11.823 1.00 0.00 O ATOM 0 H GLU A 15 2.469 -14.354 -6.741 1.00 0.00 H new ATOM 0 HA GLU A 15 3.055 -11.830 -7.660 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.929 -14.043 -8.930 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.203 -13.772 -9.067 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.240 -11.307 -9.850 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.441 -12.422 -10.472 1.00 0.00 H new ATOM 185 N GLU A 16 -0.208 -12.282 -7.396 1.00 0.00 N ATOM 186 CA GLU A 16 -1.475 -11.586 -7.259 1.00 0.00 C ATOM 187 C GLU A 16 -1.316 -10.368 -6.345 1.00 0.00 C ATOM 188 O GLU A 16 -1.963 -9.343 -6.553 1.00 0.00 O ATOM 189 CB GLU A 16 -2.563 -12.525 -6.735 1.00 0.00 C ATOM 190 CG GLU A 16 -3.545 -12.900 -7.847 1.00 0.00 C ATOM 191 CD GLU A 16 -4.861 -12.134 -7.698 1.00 0.00 C ATOM 192 OE1 GLU A 16 -4.783 -10.896 -7.542 1.00 0.00 O ATOM 193 OE2 GLU A 16 -5.916 -12.803 -7.743 1.00 0.00 O ATOM 0 H GLU A 16 -0.279 -13.300 -7.402 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.784 -11.239 -8.245 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.105 -13.427 -6.329 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.100 -12.045 -5.917 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.101 -12.681 -8.818 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.739 -13.972 -7.819 1.00 0.00 H new ATOM 200 N ALA A 17 -0.451 -10.522 -5.353 1.00 0.00 N ATOM 201 CA ALA A 17 -0.199 -9.448 -4.408 1.00 0.00 C ATOM 202 C ALA A 17 0.687 -8.390 -5.068 1.00 0.00 C ATOM 203 O ALA A 17 0.327 -7.215 -5.114 1.00 0.00 O ATOM 204 CB ALA A 17 0.429 -10.024 -3.137 1.00 0.00 C ATOM 0 H ALA A 17 0.084 -11.374 -5.184 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.132 -8.963 -4.121 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.618 -9.219 -2.427 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.252 -10.748 -2.690 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.369 -10.516 -3.386 1.00 0.00 H new ATOM 210 N LYS A 18 1.828 -8.846 -5.563 1.00 0.00 N ATOM 211 CA LYS A 18 2.769 -7.953 -6.219 1.00 0.00 C ATOM 212 C LYS A 18 2.004 -7.001 -7.141 1.00 0.00 C ATOM 213 O LYS A 18 2.450 -5.883 -7.392 1.00 0.00 O ATOM 214 CB LYS A 18 3.860 -8.754 -6.933 1.00 0.00 C ATOM 215 CG LYS A 18 5.251 -8.243 -6.555 1.00 0.00 C ATOM 216 CD LYS A 18 6.265 -9.388 -6.519 1.00 0.00 C ATOM 217 CE LYS A 18 7.347 -9.196 -7.584 1.00 0.00 C ATOM 218 NZ LYS A 18 8.473 -10.128 -7.353 1.00 0.00 N ATOM 0 H LYS A 18 2.123 -9.822 -5.523 1.00 0.00 H new ATOM 0 HA LYS A 18 3.287 -7.338 -5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.772 -9.808 -6.671 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.723 -8.681 -8.012 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.573 -7.490 -7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.211 -7.757 -5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.726 -9.440 -5.533 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.754 -10.337 -6.682 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.925 -9.365 -8.575 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.708 -8.168 -7.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.267 -9.874 -7.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.776 -10.067 -6.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.168 -11.100 -7.562 1.00 0.00 H new ATOM 232 N ASN A 19 0.864 -7.479 -7.619 1.00 0.00 N ATOM 233 CA ASN A 19 0.033 -6.684 -8.507 1.00 0.00 C ATOM 234 C ASN A 19 -0.954 -5.863 -7.675 1.00 0.00 C ATOM 235 O ASN A 19 -1.059 -4.650 -7.849 1.00 0.00 O ATOM 236 CB ASN A 19 -0.774 -7.577 -9.452 1.00 0.00 C ATOM 237 CG ASN A 19 -1.377 -6.760 -10.596 1.00 0.00 C ATOM 238 OD1 ASN A 19 -0.943 -5.663 -10.906 1.00 0.00 O ATOM 239 ND2 ASN A 19 -2.400 -7.354 -11.204 1.00 0.00 N ATOM 0 H ASN A 19 0.497 -8.407 -7.408 1.00 0.00 H new ATOM 0 HA ASN A 19 0.687 -6.037 -9.092 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.131 -8.358 -9.858 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.569 -8.075 -8.897 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.871 -6.890 -11.980 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.713 -8.274 -10.894 1.00 0.00 H new ATOM 246 N LEU A 20 -1.653 -6.557 -6.789 1.00 0.00 N ATOM 247 CA LEU A 20 -2.628 -5.908 -5.929 1.00 0.00 C ATOM 248 C LEU A 20 -1.959 -4.744 -5.196 1.00 0.00 C ATOM 249 O LEU A 20 -2.427 -3.608 -5.268 1.00 0.00 O ATOM 250 CB LEU A 20 -3.284 -6.927 -4.996 1.00 0.00 C ATOM 251 CG LEU A 20 -4.468 -7.704 -5.576 1.00 0.00 C ATOM 252 CD1 LEU A 20 -5.170 -8.523 -4.492 1.00 0.00 C ATOM 253 CD2 LEU A 20 -5.435 -6.766 -6.302 1.00 0.00 C ATOM 0 H LEU A 20 -1.563 -7.563 -6.648 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.439 -5.488 -6.523 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.525 -7.643 -4.681 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.621 -6.405 -4.100 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.086 -8.409 -6.315 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.007 -9.065 -4.931 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.465 -9.233 -4.058 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.538 -7.856 -3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.268 -7.343 -6.705 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.814 -6.022 -5.602 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.913 -6.265 -7.117 1.00 0.00 H new ATOM 265 N ALA A 21 -0.875 -5.065 -4.506 1.00 0.00 N ATOM 266 CA ALA A 21 -0.137 -4.061 -3.759 1.00 0.00 C ATOM 267 C ALA A 21 0.072 -2.828 -4.641 1.00 0.00 C ATOM 268 O ALA A 21 -0.462 -1.757 -4.354 1.00 0.00 O ATOM 269 CB ALA A 21 1.184 -4.656 -3.269 1.00 0.00 C ATOM 0 H ALA A 21 -0.489 -6.008 -4.448 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.699 -3.748 -2.879 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.737 -3.902 -2.709 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.981 -5.511 -2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.777 -4.980 -4.125 1.00 0.00 H new ATOM 275 N GLU A 22 0.848 -3.019 -5.697 1.00 0.00 N ATOM 276 CA GLU A 22 1.134 -1.936 -6.623 1.00 0.00 C ATOM 277 C GLU A 22 -0.158 -1.214 -7.010 1.00 0.00 C ATOM 278 O GLU A 22 -0.351 -0.050 -6.661 1.00 0.00 O ATOM 279 CB GLU A 22 1.865 -2.454 -7.863 1.00 0.00 C ATOM 280 CG GLU A 22 3.073 -1.575 -8.194 1.00 0.00 C ATOM 281 CD GLU A 22 3.136 -1.270 -9.692 1.00 0.00 C ATOM 282 OE1 GLU A 22 2.316 -0.437 -10.136 1.00 0.00 O ATOM 283 OE2 GLU A 22 4.002 -1.876 -10.359 1.00 0.00 O ATOM 0 H GLU A 22 1.288 -3.908 -5.933 1.00 0.00 H new ATOM 0 HA GLU A 22 1.791 -1.223 -6.126 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.192 -3.480 -7.695 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.181 -2.473 -8.711 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.014 -0.643 -7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.989 -2.077 -7.883 1.00 0.00 H new ATOM 290 N LYS A 23 -1.010 -1.934 -7.725 1.00 0.00 N ATOM 291 CA LYS A 23 -2.278 -1.377 -8.163 1.00 0.00 C ATOM 292 C LYS A 23 -2.877 -0.535 -7.034 1.00 0.00 C ATOM 293 O LYS A 23 -3.019 0.679 -7.169 1.00 0.00 O ATOM 294 CB LYS A 23 -3.207 -2.485 -8.663 1.00 0.00 C ATOM 295 CG LYS A 23 -3.213 -2.547 -10.191 1.00 0.00 C ATOM 296 CD LYS A 23 -3.386 -3.986 -10.681 1.00 0.00 C ATOM 297 CE LYS A 23 -4.868 -4.351 -10.798 1.00 0.00 C ATOM 298 NZ LYS A 23 -5.145 -5.623 -10.094 1.00 0.00 N ATOM 0 H LYS A 23 -0.847 -2.899 -8.012 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.128 -0.712 -9.013 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.886 -3.444 -8.258 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.219 -2.308 -8.299 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.020 -1.927 -10.580 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.281 -2.137 -10.579 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.901 -4.105 -11.650 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.892 -4.671 -9.991 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.480 -3.554 -10.375 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.144 -4.442 -11.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.170 -5.722 -9.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.800 -6.419 -10.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.661 -5.623 -9.174 1.00 0.00 H new ATOM 312 N LEU A 24 -3.212 -1.214 -5.947 1.00 0.00 N ATOM 313 CA LEU A 24 -3.792 -0.544 -4.795 1.00 0.00 C ATOM 314 C LEU A 24 -3.075 0.789 -4.571 1.00 0.00 C ATOM 315 O LEU A 24 -3.687 1.852 -4.667 1.00 0.00 O ATOM 316 CB LEU A 24 -3.774 -1.465 -3.574 1.00 0.00 C ATOM 317 CG LEU A 24 -4.935 -1.299 -2.591 1.00 0.00 C ATOM 318 CD1 LEU A 24 -4.706 -0.100 -1.669 1.00 0.00 C ATOM 319 CD2 LEU A 24 -6.271 -1.206 -3.332 1.00 0.00 C ATOM 0 H LEU A 24 -3.093 -2.221 -5.839 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.842 -0.315 -4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.764 -2.498 -3.923 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.841 -1.302 -3.034 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.978 -2.186 -1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.546 -0.005 -0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.787 -0.247 -1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.622 0.808 -2.267 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.080 -1.088 -2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.256 -0.347 -4.003 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.430 -2.116 -3.911 1.00 0.00 H new ATOM 331 N ALA A 25 -1.787 0.689 -4.277 1.00 0.00 N ATOM 332 CA ALA A 25 -0.980 1.873 -4.039 1.00 0.00 C ATOM 333 C ALA A 25 -1.173 2.858 -5.194 1.00 0.00 C ATOM 334 O ALA A 25 -1.629 3.981 -4.987 1.00 0.00 O ATOM 335 CB ALA A 25 0.484 1.466 -3.858 1.00 0.00 C ATOM 0 H ALA A 25 -1.282 -0.194 -4.198 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.295 2.373 -3.123 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.089 2.355 -3.679 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.571 0.790 -3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.836 0.962 -4.758 1.00 0.00 H new ATOM 341 N ARG A 26 -0.815 2.401 -6.385 1.00 0.00 N ATOM 342 CA ARG A 26 -0.943 3.228 -7.573 1.00 0.00 C ATOM 343 C ARG A 26 -2.253 4.018 -7.531 1.00 0.00 C ATOM 344 O ARG A 26 -2.268 5.216 -7.808 1.00 0.00 O ATOM 345 CB ARG A 26 -0.910 2.375 -8.843 1.00 0.00 C ATOM 346 CG ARG A 26 0.397 2.585 -9.610 1.00 0.00 C ATOM 347 CD ARG A 26 0.143 3.289 -10.945 1.00 0.00 C ATOM 348 NE ARG A 26 0.386 2.353 -12.065 1.00 0.00 N ATOM 349 CZ ARG A 26 0.473 2.725 -13.349 1.00 0.00 C ATOM 350 NH1 ARG A 26 0.337 4.015 -13.684 1.00 0.00 N ATOM 351 NH2 ARG A 26 0.697 1.807 -14.299 1.00 0.00 N ATOM 0 H ARG A 26 -0.436 1.469 -6.553 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.099 3.918 -7.590 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.017 1.322 -8.581 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.756 2.633 -9.481 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.085 3.178 -9.007 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.877 1.623 -9.788 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.883 3.656 -10.983 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.796 4.157 -11.038 1.00 0.00 H new ATOM 0 HE ARG A 26 0.494 1.363 -11.846 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.167 4.714 -12.961 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.403 4.298 -14.662 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.801 0.825 -14.045 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.763 2.090 -15.277 1.00 0.00 H new ATOM 365 N PHE A 27 -3.320 3.314 -7.183 1.00 0.00 N ATOM 366 CA PHE A 27 -4.632 3.935 -7.101 1.00 0.00 C ATOM 367 C PHE A 27 -4.706 4.906 -5.921 1.00 0.00 C ATOM 368 O PHE A 27 -4.997 6.087 -6.103 1.00 0.00 O ATOM 369 CB PHE A 27 -5.646 2.810 -6.885 1.00 0.00 C ATOM 370 CG PHE A 27 -6.965 3.273 -6.263 1.00 0.00 C ATOM 371 CD1 PHE A 27 -7.797 4.091 -6.963 1.00 0.00 C ATOM 372 CD2 PHE A 27 -7.307 2.866 -5.011 1.00 0.00 C ATOM 373 CE1 PHE A 27 -9.021 4.521 -6.386 1.00 0.00 C ATOM 374 CE2 PHE A 27 -8.531 3.295 -4.434 1.00 0.00 C ATOM 375 CZ PHE A 27 -9.362 4.114 -5.133 1.00 0.00 C ATOM 0 H PHE A 27 -3.303 2.320 -6.955 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.836 4.497 -8.012 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.855 2.334 -7.843 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.200 2.051 -6.243 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.526 4.413 -7.958 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.647 2.216 -4.456 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -9.681 5.171 -6.941 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -8.802 2.971 -3.440 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.293 4.441 -4.694 1.00 0.00 H new ATOM 385 N ILE A 28 -4.438 4.372 -4.739 1.00 0.00 N ATOM 386 CA ILE A 28 -4.471 5.177 -3.530 1.00 0.00 C ATOM 387 C ILE A 28 -3.612 6.427 -3.731 1.00 0.00 C ATOM 388 O ILE A 28 -3.938 7.497 -3.219 1.00 0.00 O ATOM 389 CB ILE A 28 -4.063 4.339 -2.317 1.00 0.00 C ATOM 390 CG1 ILE A 28 -5.187 3.386 -1.905 1.00 0.00 C ATOM 391 CG2 ILE A 28 -3.616 5.232 -1.158 1.00 0.00 C ATOM 392 CD1 ILE A 28 -4.817 2.616 -0.636 1.00 0.00 C ATOM 0 H ILE A 28 -4.197 3.392 -4.593 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.486 5.517 -3.326 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.208 3.725 -2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.104 3.951 -1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.388 2.684 -2.714 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.332 4.611 -0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.762 5.833 -1.470 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.436 5.889 -0.868 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.633 1.946 -0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.913 2.033 -0.815 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.640 3.319 0.178 1.00 0.00 H new ATOM 404 N ALA A 29 -2.532 6.250 -4.477 1.00 0.00 N ATOM 405 CA ALA A 29 -1.623 7.350 -4.752 1.00 0.00 C ATOM 406 C ALA A 29 -2.341 8.397 -5.606 1.00 0.00 C ATOM 407 O ALA A 29 -2.008 9.580 -5.555 1.00 0.00 O ATOM 408 CB ALA A 29 -0.360 6.813 -5.427 1.00 0.00 C ATOM 0 H ALA A 29 -2.266 5.361 -4.900 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.315 7.835 -3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.321 7.638 -5.633 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.128 6.096 -4.767 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.628 6.322 -6.362 1.00 0.00 H new ATOM 414 N ASP A 30 -3.313 7.923 -6.372 1.00 0.00 N ATOM 415 CA ASP A 30 -4.080 8.804 -7.237 1.00 0.00 C ATOM 416 C ASP A 30 -5.060 9.617 -6.389 1.00 0.00 C ATOM 417 O ASP A 30 -5.537 10.666 -6.820 1.00 0.00 O ATOM 418 CB ASP A 30 -4.891 8.003 -8.258 1.00 0.00 C ATOM 419 CG ASP A 30 -5.221 8.751 -9.551 1.00 0.00 C ATOM 420 OD1 ASP A 30 -4.289 9.380 -10.097 1.00 0.00 O ATOM 421 OD2 ASP A 30 -6.399 8.677 -9.964 1.00 0.00 O ATOM 0 H ASP A 30 -3.587 6.941 -6.412 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.381 9.455 -7.762 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.338 7.099 -8.510 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.824 7.686 -7.791 1.00 0.00 H new ATOM 426 N GLY A 31 -5.331 9.103 -5.199 1.00 0.00 N ATOM 427 CA GLY A 31 -6.245 9.769 -4.286 1.00 0.00 C ATOM 428 C GLY A 31 -5.479 10.535 -3.205 1.00 0.00 C ATOM 429 O GLY A 31 -4.713 11.448 -3.511 1.00 0.00 O ATOM 0 H GLY A 31 -4.934 8.233 -4.845 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.883 10.457 -4.841 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.900 9.033 -3.820 1.00 0.00 H new ATOM 433 N GLY A 32 -5.714 10.136 -1.964 1.00 0.00 N ATOM 434 CA GLY A 32 -5.056 10.773 -0.836 1.00 0.00 C ATOM 435 C GLY A 32 -5.469 10.116 0.483 1.00 0.00 C ATOM 436 O GLY A 32 -5.553 8.892 0.571 1.00 0.00 O ATOM 0 H GLY A 32 -6.351 9.379 -1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.975 10.707 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.310 11.833 -0.814 1.00 0.00 H new ATOM 440 N PRO A 33 -5.723 10.981 1.501 1.00 0.00 N ATOM 441 CA PRO A 33 -6.125 10.497 2.811 1.00 0.00 C ATOM 442 C PRO A 33 -7.582 10.030 2.799 1.00 0.00 C ATOM 443 O PRO A 33 -8.093 9.553 3.811 1.00 0.00 O ATOM 444 CB PRO A 33 -5.884 11.666 3.753 1.00 0.00 C ATOM 445 CG PRO A 33 -5.797 12.901 2.871 1.00 0.00 C ATOM 446 CD PRO A 33 -5.633 12.436 1.433 1.00 0.00 C ATOM 0 HA PRO A 33 -5.557 9.623 3.129 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.695 11.759 4.476 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.964 11.526 4.321 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.696 13.509 2.976 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.954 13.524 3.169 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.410 12.851 0.792 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.676 12.755 1.021 1.00 0.00 H new ATOM 454 N GLU A 34 -8.210 10.183 1.642 1.00 0.00 N ATOM 455 CA GLU A 34 -9.598 9.783 1.485 1.00 0.00 C ATOM 456 C GLU A 34 -9.680 8.371 0.902 1.00 0.00 C ATOM 457 O GLU A 34 -10.374 7.511 1.444 1.00 0.00 O ATOM 458 CB GLU A 34 -10.361 10.782 0.613 1.00 0.00 C ATOM 459 CG GLU A 34 -11.858 10.466 0.600 1.00 0.00 C ATOM 460 CD GLU A 34 -12.670 11.679 0.142 1.00 0.00 C ATOM 461 OE1 GLU A 34 -12.346 12.200 -0.948 1.00 0.00 O ATOM 462 OE2 GLU A 34 -13.596 12.058 0.890 1.00 0.00 O ATOM 0 H GLU A 34 -7.783 10.579 0.804 1.00 0.00 H new ATOM 0 HA GLU A 34 -10.068 9.777 2.468 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -10.202 11.793 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.971 10.754 -0.404 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.050 9.624 -0.064 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.178 10.165 1.597 1.00 0.00 H new ATOM 469 N VAL A 35 -8.963 8.175 -0.195 1.00 0.00 N ATOM 470 CA VAL A 35 -8.946 6.882 -0.857 1.00 0.00 C ATOM 471 C VAL A 35 -8.447 5.818 0.123 1.00 0.00 C ATOM 472 O VAL A 35 -8.998 4.720 0.186 1.00 0.00 O ATOM 473 CB VAL A 35 -8.107 6.959 -2.134 1.00 0.00 C ATOM 474 CG1 VAL A 35 -6.612 6.938 -1.810 1.00 0.00 C ATOM 475 CG2 VAL A 35 -8.475 5.831 -3.101 1.00 0.00 C ATOM 0 H VAL A 35 -8.390 8.890 -0.642 1.00 0.00 H new ATOM 0 HA VAL A 35 -9.953 6.596 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.330 7.907 -2.625 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -6.038 6.994 -2.735 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.365 7.791 -1.178 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.366 6.014 -1.286 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.864 5.909 -4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.295 4.868 -2.622 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.528 5.911 -3.370 1.00 0.00 H new ATOM 485 N GLU A 36 -7.410 6.181 0.863 1.00 0.00 N ATOM 486 CA GLU A 36 -6.830 5.272 1.837 1.00 0.00 C ATOM 487 C GLU A 36 -7.822 5.006 2.971 1.00 0.00 C ATOM 488 O GLU A 36 -7.632 4.085 3.763 1.00 0.00 O ATOM 489 CB GLU A 36 -5.509 5.820 2.381 1.00 0.00 C ATOM 490 CG GLU A 36 -5.744 6.688 3.619 1.00 0.00 C ATOM 491 CD GLU A 36 -4.561 7.626 3.863 1.00 0.00 C ATOM 492 OE1 GLU A 36 -4.035 8.150 2.857 1.00 0.00 O ATOM 493 OE2 GLU A 36 -4.209 7.799 5.050 1.00 0.00 O ATOM 0 H GLU A 36 -6.956 7.093 0.808 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.615 4.326 1.339 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.844 4.994 2.633 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.010 6.407 1.610 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.655 7.272 3.490 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.894 6.051 4.491 1.00 0.00 H new ATOM 500 N THR A 37 -8.859 5.830 3.013 1.00 0.00 N ATOM 501 CA THR A 37 -9.881 5.696 4.037 1.00 0.00 C ATOM 502 C THR A 37 -11.035 4.831 3.528 1.00 0.00 C ATOM 503 O THR A 37 -11.507 3.940 4.233 1.00 0.00 O ATOM 504 CB THR A 37 -10.314 7.101 4.460 1.00 0.00 C ATOM 505 OG1 THR A 37 -9.151 7.655 5.067 1.00 0.00 O ATOM 506 CG2 THR A 37 -11.349 7.080 5.586 1.00 0.00 C ATOM 0 H THR A 37 -9.013 6.593 2.354 1.00 0.00 H new ATOM 0 HA THR A 37 -9.495 5.182 4.917 1.00 0.00 H new ATOM 0 HB THR A 37 -10.725 7.629 3.599 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.615 8.115 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.622 8.102 5.848 1.00 0.00 H new ATOM 0 HG22 THR A 37 -12.236 6.541 5.254 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.927 6.582 6.459 1.00 0.00 H new ATOM 514 N ILE A 38 -11.458 5.124 2.307 1.00 0.00 N ATOM 515 CA ILE A 38 -12.549 4.384 1.695 1.00 0.00 C ATOM 516 C ILE A 38 -12.012 3.069 1.128 1.00 0.00 C ATOM 517 O ILE A 38 -12.562 2.002 1.399 1.00 0.00 O ATOM 518 CB ILE A 38 -13.270 5.251 0.661 1.00 0.00 C ATOM 519 CG1 ILE A 38 -13.911 6.474 1.321 1.00 0.00 C ATOM 520 CG2 ILE A 38 -14.288 4.427 -0.131 1.00 0.00 C ATOM 521 CD1 ILE A 38 -12.998 7.697 1.212 1.00 0.00 C ATOM 0 H ILE A 38 -11.065 5.864 1.725 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.301 4.126 2.441 1.00 0.00 H new ATOM 0 HB ILE A 38 -12.531 5.620 -0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -14.869 6.687 0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -14.115 6.260 2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -14.787 5.067 -0.859 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.776 3.617 -0.650 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -15.028 4.009 0.552 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -13.477 8.552 1.689 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.050 7.489 1.708 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -12.816 7.922 0.161 1.00 0.00 H new ATOM 533 N ALA A 39 -10.946 3.187 0.351 1.00 0.00 N ATOM 534 CA ALA A 39 -10.328 2.020 -0.256 1.00 0.00 C ATOM 535 C ALA A 39 -10.024 0.986 0.830 1.00 0.00 C ATOM 536 O ALA A 39 -10.168 -0.215 0.606 1.00 0.00 O ATOM 537 CB ALA A 39 -9.075 2.446 -1.023 1.00 0.00 C ATOM 0 H ALA A 39 -10.494 4.074 0.127 1.00 0.00 H new ATOM 0 HA ALA A 39 -11.006 1.556 -0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.612 1.571 -1.478 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.349 3.157 -1.802 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.370 2.914 -0.336 1.00 0.00 H new ATOM 543 N LEU A 40 -9.609 1.491 1.983 1.00 0.00 N ATOM 544 CA LEU A 40 -9.283 0.626 3.104 1.00 0.00 C ATOM 545 C LEU A 40 -10.573 0.038 3.680 1.00 0.00 C ATOM 546 O LEU A 40 -10.817 -1.163 3.567 1.00 0.00 O ATOM 547 CB LEU A 40 -8.437 1.378 4.133 1.00 0.00 C ATOM 548 CG LEU A 40 -6.959 1.562 3.780 1.00 0.00 C ATOM 549 CD1 LEU A 40 -6.201 2.229 4.929 1.00 0.00 C ATOM 550 CD2 LEU A 40 -6.324 0.232 3.370 1.00 0.00 C ATOM 0 H LEU A 40 -9.491 2.488 2.165 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.670 -0.212 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.879 2.363 4.287 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.500 0.848 5.083 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.893 2.229 2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.153 2.348 4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.636 3.207 5.133 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.273 1.607 5.821 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.274 0.391 3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.401 -0.477 4.194 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.844 -0.166 2.499 1.00 0.00 H new ATOM 562 N GLN A 41 -11.365 0.910 4.286 1.00 0.00 N ATOM 563 CA GLN A 41 -12.623 0.493 4.881 1.00 0.00 C ATOM 564 C GLN A 41 -13.358 -0.470 3.945 1.00 0.00 C ATOM 565 O GLN A 41 -14.132 -1.312 4.399 1.00 0.00 O ATOM 566 CB GLN A 41 -13.497 1.702 5.221 1.00 0.00 C ATOM 567 CG GLN A 41 -14.188 1.515 6.573 1.00 0.00 C ATOM 568 CD GLN A 41 -15.321 2.528 6.753 1.00 0.00 C ATOM 569 OE1 GLN A 41 -15.979 2.936 5.810 1.00 0.00 O ATOM 570 NE2 GLN A 41 -15.511 2.908 8.013 1.00 0.00 N ATOM 0 H GLN A 41 -11.159 1.905 4.378 1.00 0.00 H new ATOM 0 HA GLN A 41 -12.407 -0.030 5.813 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -12.885 2.603 5.243 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.246 1.844 4.442 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -14.585 0.503 6.646 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.461 1.631 7.377 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -14.924 2.527 8.755 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -16.244 3.581 8.238 1.00 0.00 H new ATOM 579 N ASN A 42 -13.090 -0.313 2.657 1.00 0.00 N ATOM 580 CA ASN A 42 -13.716 -1.158 1.655 1.00 0.00 C ATOM 581 C ASN A 42 -12.944 -2.474 1.548 1.00 0.00 C ATOM 582 O ASN A 42 -13.504 -3.546 1.773 1.00 0.00 O ATOM 583 CB ASN A 42 -13.698 -0.486 0.280 1.00 0.00 C ATOM 584 CG ASN A 42 -14.842 0.521 0.146 1.00 0.00 C ATOM 585 OD1 ASN A 42 -15.792 0.526 0.912 1.00 0.00 O ATOM 586 ND2 ASN A 42 -14.699 1.371 -0.867 1.00 0.00 N ATOM 0 H ASN A 42 -12.448 0.387 2.285 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.748 -1.333 1.958 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.744 0.020 0.131 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.782 -1.243 -0.500 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -15.410 2.082 -1.040 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -13.879 1.312 -1.470 1.00 0.00 H new ATOM 593 N ASN A 43 -11.671 -2.350 1.205 1.00 0.00 N ATOM 594 CA ASN A 43 -10.816 -3.517 1.066 1.00 0.00 C ATOM 595 C ASN A 43 -11.068 -4.471 2.235 1.00 0.00 C ATOM 596 O ASN A 43 -10.915 -5.683 2.096 1.00 0.00 O ATOM 597 CB ASN A 43 -9.338 -3.123 1.088 1.00 0.00 C ATOM 598 CG ASN A 43 -8.920 -2.484 -0.238 1.00 0.00 C ATOM 599 OD1 ASN A 43 -9.309 -2.913 -1.312 1.00 0.00 O ATOM 600 ND2 ASN A 43 -8.109 -1.439 -0.104 1.00 0.00 N ATOM 0 H ASN A 43 -11.210 -1.459 1.019 1.00 0.00 H new ATOM 0 HA ASN A 43 -11.048 -3.993 0.113 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.156 -2.425 1.905 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.726 -4.004 1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -7.774 -0.944 -0.931 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.822 -1.132 0.825 1.00 0.00 H new ATOM 607 N ARG A 44 -11.451 -3.887 3.361 1.00 0.00 N ATOM 608 CA ARG A 44 -11.726 -4.670 4.554 1.00 0.00 C ATOM 609 C ARG A 44 -12.439 -5.972 4.182 1.00 0.00 C ATOM 610 O ARG A 44 -12.050 -7.048 4.633 1.00 0.00 O ATOM 611 CB ARG A 44 -12.593 -3.886 5.540 1.00 0.00 C ATOM 612 CG ARG A 44 -11.733 -2.999 6.442 1.00 0.00 C ATOM 613 CD ARG A 44 -12.561 -2.415 7.589 1.00 0.00 C ATOM 614 NE ARG A 44 -12.951 -3.488 8.529 1.00 0.00 N ATOM 615 CZ ARG A 44 -13.978 -3.400 9.386 1.00 0.00 C ATOM 616 NH1 ARG A 44 -14.723 -2.287 9.427 1.00 0.00 N ATOM 617 NH2 ARG A 44 -14.259 -4.424 10.203 1.00 0.00 N ATOM 0 H ARG A 44 -11.577 -2.881 3.472 1.00 0.00 H new ATOM 0 HA ARG A 44 -10.771 -4.897 5.028 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -13.307 -3.270 4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -13.172 -4.579 6.151 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -10.905 -3.581 6.846 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -11.298 -2.190 5.855 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -11.984 -1.653 8.113 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -13.451 -1.926 7.193 1.00 0.00 H new ATOM 0 HE ARG A 44 -12.404 -4.349 8.525 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -14.509 -1.507 8.806 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -15.504 -2.220 10.079 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -13.691 -5.271 10.173 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -15.041 -4.357 10.855 1.00 0.00 H new ATOM 631 N GLU A 45 -13.470 -5.830 3.362 1.00 0.00 N ATOM 632 CA GLU A 45 -14.241 -6.981 2.924 1.00 0.00 C ATOM 633 C GLU A 45 -13.347 -7.959 2.158 1.00 0.00 C ATOM 634 O GLU A 45 -13.370 -9.161 2.419 1.00 0.00 O ATOM 635 CB GLU A 45 -15.436 -6.549 2.072 1.00 0.00 C ATOM 636 CG GLU A 45 -16.554 -5.977 2.945 1.00 0.00 C ATOM 637 CD GLU A 45 -17.226 -4.783 2.264 1.00 0.00 C ATOM 638 OE1 GLU A 45 -17.905 -5.020 1.242 1.00 0.00 O ATOM 639 OE2 GLU A 45 -17.045 -3.659 2.781 1.00 0.00 O ATOM 0 H GLU A 45 -13.789 -4.936 2.990 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.630 -7.489 3.806 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.118 -5.801 1.346 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.811 -7.402 1.507 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -17.295 -6.750 3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -16.147 -5.669 3.908 1.00 0.00 H new ATOM 646 N ASN A 46 -12.581 -7.407 1.229 1.00 0.00 N ATOM 647 CA ASN A 46 -11.681 -8.215 0.425 1.00 0.00 C ATOM 648 C ASN A 46 -10.623 -8.849 1.331 1.00 0.00 C ATOM 649 O ASN A 46 -10.185 -8.236 2.303 1.00 0.00 O ATOM 650 CB ASN A 46 -10.958 -7.361 -0.619 1.00 0.00 C ATOM 651 CG ASN A 46 -11.942 -6.811 -1.654 1.00 0.00 C ATOM 652 OD1 ASN A 46 -12.598 -5.803 -1.449 1.00 0.00 O ATOM 653 ND2 ASN A 46 -12.007 -7.527 -2.773 1.00 0.00 N ATOM 0 H ASN A 46 -12.565 -6.410 1.015 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.274 -8.978 -0.080 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.444 -6.536 -0.126 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.196 -7.959 -1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -12.634 -7.242 -3.525 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.429 -8.361 -2.879 1.00 0.00 H new ATOM 660 N GLN A 47 -10.244 -10.069 0.979 1.00 0.00 N ATOM 661 CA GLN A 47 -9.246 -10.793 1.749 1.00 0.00 C ATOM 662 C GLN A 47 -7.854 -10.572 1.154 1.00 0.00 C ATOM 663 O GLN A 47 -6.919 -10.215 1.869 1.00 0.00 O ATOM 664 CB GLN A 47 -9.583 -12.284 1.818 1.00 0.00 C ATOM 665 CG GLN A 47 -10.425 -12.599 3.056 1.00 0.00 C ATOM 666 CD GLN A 47 -9.534 -12.906 4.261 1.00 0.00 C ATOM 667 OE1 GLN A 47 -8.859 -13.921 4.325 1.00 0.00 O ATOM 668 NE2 GLN A 47 -9.569 -11.975 5.210 1.00 0.00 N ATOM 0 H GLN A 47 -10.610 -10.574 0.172 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.250 -10.406 2.768 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.125 -12.580 0.920 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.663 -12.868 1.841 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.073 -11.753 3.284 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.073 -13.451 2.852 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.156 -11.149 5.093 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.009 -12.087 6.055 1.00 0.00 H new ATOM 677 N ALA A 48 -7.760 -10.794 -0.149 1.00 0.00 N ATOM 678 CA ALA A 48 -6.498 -10.624 -0.848 1.00 0.00 C ATOM 679 C ALA A 48 -5.790 -9.375 -0.317 1.00 0.00 C ATOM 680 O ALA A 48 -4.589 -9.403 -0.054 1.00 0.00 O ATOM 681 CB ALA A 48 -6.754 -10.552 -2.355 1.00 0.00 C ATOM 0 H ALA A 48 -8.538 -11.090 -0.739 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.843 -11.476 -0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.807 -10.424 -2.879 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.231 -11.474 -2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.406 -9.706 -2.573 1.00 0.00 H new ATOM 687 N PHE A 49 -6.565 -8.310 -0.175 1.00 0.00 N ATOM 688 CA PHE A 49 -6.027 -7.054 0.320 1.00 0.00 C ATOM 689 C PHE A 49 -5.790 -7.117 1.831 1.00 0.00 C ATOM 690 O PHE A 49 -6.322 -6.300 2.581 1.00 0.00 O ATOM 691 CB PHE A 49 -7.069 -5.974 0.024 1.00 0.00 C ATOM 692 CG PHE A 49 -7.156 -5.581 -1.452 1.00 0.00 C ATOM 693 CD1 PHE A 49 -6.019 -5.360 -2.165 1.00 0.00 C ATOM 694 CD2 PHE A 49 -8.370 -5.452 -2.051 1.00 0.00 C ATOM 695 CE1 PHE A 49 -6.100 -4.996 -3.535 1.00 0.00 C ATOM 696 CE2 PHE A 49 -8.451 -5.088 -3.421 1.00 0.00 C ATOM 697 CZ PHE A 49 -7.314 -4.867 -4.134 1.00 0.00 C ATOM 0 H PHE A 49 -7.561 -8.291 -0.394 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.073 -6.842 -0.162 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.046 -6.326 0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.835 -5.087 0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -5.055 -5.461 -1.689 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -9.273 -5.626 -1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.197 -4.822 -4.102 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -9.415 -4.987 -3.897 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.375 -4.589 -5.176 1.00 0.00 H new ATOM 707 N SER A 50 -4.990 -8.094 2.232 1.00 0.00 N ATOM 708 CA SER A 50 -4.675 -8.274 3.639 1.00 0.00 C ATOM 709 C SER A 50 -3.340 -7.603 3.967 1.00 0.00 C ATOM 710 O SER A 50 -3.084 -7.251 5.117 1.00 0.00 O ATOM 711 CB SER A 50 -4.628 -9.759 4.007 1.00 0.00 C ATOM 712 OG SER A 50 -4.091 -9.968 5.310 1.00 0.00 O ATOM 0 H SER A 50 -4.550 -8.769 1.607 1.00 0.00 H new ATOM 0 HA SER A 50 -5.463 -7.806 4.229 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.633 -10.177 3.958 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.024 -10.295 3.275 1.00 0.00 H new ATOM 0 HG SER A 50 -4.079 -10.928 5.509 1.00 0.00 H new ATOM 718 N PHE A 51 -2.524 -7.446 2.935 1.00 0.00 N ATOM 719 CA PHE A 51 -1.222 -6.823 3.099 1.00 0.00 C ATOM 720 C PHE A 51 -1.361 -5.382 3.594 1.00 0.00 C ATOM 721 O PHE A 51 -0.389 -4.782 4.050 1.00 0.00 O ATOM 722 CB PHE A 51 -0.554 -6.813 1.722 1.00 0.00 C ATOM 723 CG PHE A 51 -1.037 -5.689 0.804 1.00 0.00 C ATOM 724 CD1 PHE A 51 -0.709 -4.398 1.080 1.00 0.00 C ATOM 725 CD2 PHE A 51 -1.794 -5.980 -0.288 1.00 0.00 C ATOM 726 CE1 PHE A 51 -1.157 -3.354 0.228 1.00 0.00 C ATOM 727 CE2 PHE A 51 -2.242 -4.936 -1.140 1.00 0.00 C ATOM 728 CZ PHE A 51 -1.914 -3.645 -0.864 1.00 0.00 C ATOM 0 H PHE A 51 -2.739 -7.740 1.982 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.636 -7.376 3.833 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.524 -6.723 1.853 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -0.737 -7.770 1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.108 -4.167 1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.054 -7.005 -0.507 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -0.897 -2.329 0.447 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.843 -5.167 -2.007 1.00 0.00 H new ATOM 0 HZ PHE A 51 -2.255 -2.851 -1.512 1.00 0.00 H new ATOM 738 N LEU A 52 -2.579 -4.869 3.489 1.00 0.00 N ATOM 739 CA LEU A 52 -2.858 -3.510 3.921 1.00 0.00 C ATOM 740 C LEU A 52 -3.041 -3.490 5.440 1.00 0.00 C ATOM 741 O LEU A 52 -2.640 -2.536 6.105 1.00 0.00 O ATOM 742 CB LEU A 52 -4.049 -2.937 3.151 1.00 0.00 C ATOM 743 CG LEU A 52 -3.928 -2.947 1.626 1.00 0.00 C ATOM 744 CD1 LEU A 52 -5.274 -3.265 0.971 1.00 0.00 C ATOM 745 CD2 LEU A 52 -3.339 -1.631 1.114 1.00 0.00 C ATOM 0 H LEU A 52 -3.383 -5.370 3.111 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.016 -2.857 3.692 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.941 -3.499 3.429 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.206 -1.909 3.477 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.237 -3.741 1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.160 -3.266 -0.113 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.616 -4.246 1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -6.006 -2.510 1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.264 -1.665 0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.986 -0.804 1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.347 -1.485 1.542 1.00 0.00 H new ATOM 757 N TYR A 53 -3.647 -4.555 5.945 1.00 0.00 N ATOM 758 CA TYR A 53 -3.888 -4.671 7.373 1.00 0.00 C ATOM 759 C TYR A 53 -2.624 -5.120 8.108 1.00 0.00 C ATOM 760 O TYR A 53 -2.213 -4.494 9.084 1.00 0.00 O ATOM 761 CB TYR A 53 -4.965 -5.746 7.533 1.00 0.00 C ATOM 762 CG TYR A 53 -6.080 -5.670 6.488 1.00 0.00 C ATOM 763 CD1 TYR A 53 -6.529 -4.442 6.046 1.00 0.00 C ATOM 764 CD2 TYR A 53 -6.638 -6.829 5.988 1.00 0.00 C ATOM 765 CE1 TYR A 53 -7.578 -4.370 5.062 1.00 0.00 C ATOM 766 CE2 TYR A 53 -7.688 -6.757 5.005 1.00 0.00 C ATOM 767 CZ TYR A 53 -8.106 -5.531 4.591 1.00 0.00 C ATOM 768 OH TYR A 53 -9.097 -5.463 3.662 1.00 0.00 O ATOM 0 H TYR A 53 -3.978 -5.345 5.391 1.00 0.00 H new ATOM 0 HA TYR A 53 -4.190 -3.710 7.790 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.495 -6.728 7.477 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -5.405 -5.660 8.526 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -6.094 -3.535 6.438 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.287 -7.790 6.334 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -7.937 -3.416 4.706 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -8.133 -7.656 4.606 1.00 0.00 H new ATOM 0 HH TYR A 53 -9.345 -6.369 3.381 1.00 0.00 H new ATOM 778 N ASP A 54 -2.042 -6.202 7.612 1.00 0.00 N ATOM 779 CA ASP A 54 -0.832 -6.742 8.209 1.00 0.00 C ATOM 780 C ASP A 54 0.343 -5.814 7.898 1.00 0.00 C ATOM 781 O ASP A 54 0.736 -5.669 6.741 1.00 0.00 O ATOM 782 CB ASP A 54 -0.507 -8.124 7.639 1.00 0.00 C ATOM 783 CG ASP A 54 -1.596 -9.180 7.840 1.00 0.00 C ATOM 784 OD1 ASP A 54 -2.782 -8.801 7.723 1.00 0.00 O ATOM 785 OD2 ASP A 54 -1.219 -10.341 8.105 1.00 0.00 O ATOM 0 H ASP A 54 -2.386 -6.720 6.803 1.00 0.00 H new ATOM 0 HA ASP A 54 -0.993 -6.824 9.284 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -0.313 -8.023 6.571 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.414 -8.482 8.098 1.00 0.00 H new ATOM 790 N PRO A 55 0.886 -5.193 8.979 1.00 0.00 N ATOM 791 CA PRO A 55 2.009 -4.282 8.833 1.00 0.00 C ATOM 792 C PRO A 55 3.308 -5.050 8.578 1.00 0.00 C ATOM 793 O PRO A 55 4.159 -4.600 7.812 1.00 0.00 O ATOM 794 CB PRO A 55 2.037 -3.481 10.124 1.00 0.00 C ATOM 795 CG PRO A 55 1.226 -4.283 11.130 1.00 0.00 C ATOM 796 CD PRO A 55 0.448 -5.340 10.364 1.00 0.00 C ATOM 0 HA PRO A 55 1.905 -3.621 7.972 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.060 -3.338 10.472 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.608 -2.490 9.978 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.882 -4.750 11.864 1.00 0.00 H new ATOM 0 HG3 PRO A 55 0.546 -3.631 11.679 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.661 -6.340 10.742 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.627 -5.186 10.458 1.00 0.00 H new ATOM 804 N ASN A 56 3.420 -6.195 9.235 1.00 0.00 N ATOM 805 CA ASN A 56 4.600 -7.030 9.089 1.00 0.00 C ATOM 806 C ASN A 56 4.381 -8.020 7.943 1.00 0.00 C ATOM 807 O ASN A 56 4.730 -9.194 8.057 1.00 0.00 O ATOM 808 CB ASN A 56 4.868 -7.833 10.363 1.00 0.00 C ATOM 809 CG ASN A 56 5.749 -7.044 11.334 1.00 0.00 C ATOM 810 OD1 ASN A 56 6.246 -5.972 11.030 1.00 0.00 O ATOM 811 ND2 ASN A 56 5.913 -7.632 12.515 1.00 0.00 N ATOM 0 H ASN A 56 2.712 -6.564 9.870 1.00 0.00 H new ATOM 0 HA ASN A 56 5.451 -6.379 8.888 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.923 -8.083 10.845 1.00 0.00 H new ATOM 0 HB3 ASN A 56 5.355 -8.774 10.108 1.00 0.00 H new ATOM 0 HD21 ASN A 56 6.484 -7.185 13.232 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.468 -8.530 12.704 1.00 0.00 H new ATOM 818 N SER A 57 3.804 -7.510 6.865 1.00 0.00 N ATOM 819 CA SER A 57 3.535 -8.335 5.700 1.00 0.00 C ATOM 820 C SER A 57 4.509 -7.984 4.573 1.00 0.00 C ATOM 821 O SER A 57 5.130 -6.922 4.594 1.00 0.00 O ATOM 822 CB SER A 57 2.090 -8.163 5.225 1.00 0.00 C ATOM 823 OG SER A 57 1.428 -9.414 5.065 1.00 0.00 O ATOM 0 H SER A 57 3.515 -6.536 6.774 1.00 0.00 H new ATOM 0 HA SER A 57 3.675 -9.379 5.981 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.543 -7.553 5.943 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.082 -7.625 4.277 1.00 0.00 H new ATOM 0 HG SER A 57 0.508 -9.261 4.763 1.00 0.00 H new ATOM 829 N GLN A 58 4.611 -8.895 3.617 1.00 0.00 N ATOM 830 CA GLN A 58 5.498 -8.694 2.484 1.00 0.00 C ATOM 831 C GLN A 58 4.852 -7.757 1.462 1.00 0.00 C ATOM 832 O GLN A 58 5.546 -7.010 0.774 1.00 0.00 O ATOM 833 CB GLN A 58 5.876 -10.030 1.840 1.00 0.00 C ATOM 834 CG GLN A 58 7.395 -10.212 1.806 1.00 0.00 C ATOM 835 CD GLN A 58 7.782 -11.652 2.148 1.00 0.00 C ATOM 836 OE1 GLN A 58 7.492 -12.163 3.216 1.00 0.00 O ATOM 837 NE2 GLN A 58 8.453 -12.275 1.183 1.00 0.00 N ATOM 0 H GLN A 58 4.094 -9.774 3.604 1.00 0.00 H new ATOM 0 HA GLN A 58 6.415 -8.229 2.845 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.420 -10.848 2.398 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.478 -10.075 0.826 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.774 -9.955 0.817 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.863 -9.528 2.514 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.663 -11.788 0.312 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.757 -13.240 1.314 1.00 0.00 H new ATOM 846 N GLY A 59 3.531 -7.826 1.396 1.00 0.00 N ATOM 847 CA GLY A 59 2.783 -6.993 0.470 1.00 0.00 C ATOM 848 C GLY A 59 2.795 -5.529 0.917 1.00 0.00 C ATOM 849 O GLY A 59 2.886 -4.624 0.089 1.00 0.00 O ATOM 0 H GLY A 59 2.959 -8.446 1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.213 -7.076 -0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.755 -7.349 0.404 1.00 0.00 H new ATOM 853 N TYR A 60 2.703 -5.343 2.225 1.00 0.00 N ATOM 854 CA TYR A 60 2.702 -4.005 2.792 1.00 0.00 C ATOM 855 C TYR A 60 4.042 -3.306 2.551 1.00 0.00 C ATOM 856 O TYR A 60 4.081 -2.198 2.019 1.00 0.00 O ATOM 857 CB TYR A 60 2.499 -4.185 4.298 1.00 0.00 C ATOM 858 CG TYR A 60 2.038 -2.917 5.019 1.00 0.00 C ATOM 859 CD1 TYR A 60 0.870 -2.290 4.635 1.00 0.00 C ATOM 860 CD2 TYR A 60 2.790 -2.400 6.054 1.00 0.00 C ATOM 861 CE1 TYR A 60 0.436 -1.096 5.314 1.00 0.00 C ATOM 862 CE2 TYR A 60 2.357 -1.206 6.734 1.00 0.00 C ATOM 863 CZ TYR A 60 1.201 -0.614 6.330 1.00 0.00 C ATOM 864 OH TYR A 60 0.791 0.514 6.972 1.00 0.00 O ATOM 0 H TYR A 60 2.629 -6.096 2.909 1.00 0.00 H new ATOM 0 HA TYR A 60 1.923 -3.395 2.335 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.764 -4.973 4.464 1.00 0.00 H new ATOM 0 HB3 TYR A 60 3.435 -4.524 4.743 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.281 -2.695 3.825 1.00 0.00 H new ATOM 0 HD2 TYR A 60 3.704 -2.891 6.355 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.476 -0.595 5.023 1.00 0.00 H new ATOM 0 HE2 TYR A 60 2.937 -0.791 7.545 1.00 0.00 H new ATOM 0 HH TYR A 60 1.434 0.742 7.676 1.00 0.00 H new ATOM 874 N ARG A 61 5.107 -3.984 2.953 1.00 0.00 N ATOM 875 CA ARG A 61 6.445 -3.442 2.787 1.00 0.00 C ATOM 876 C ARG A 61 6.643 -2.946 1.353 1.00 0.00 C ATOM 877 O ARG A 61 6.952 -1.776 1.134 1.00 0.00 O ATOM 878 CB ARG A 61 7.509 -4.495 3.106 1.00 0.00 C ATOM 879 CG ARG A 61 7.874 -4.471 4.592 1.00 0.00 C ATOM 880 CD ARG A 61 8.596 -5.757 5.000 1.00 0.00 C ATOM 881 NE ARG A 61 9.819 -5.430 5.766 1.00 0.00 N ATOM 882 CZ ARG A 61 10.475 -6.304 6.542 1.00 0.00 C ATOM 883 NH1 ARG A 61 10.029 -7.562 6.660 1.00 0.00 N ATOM 884 NH2 ARG A 61 11.577 -5.919 7.201 1.00 0.00 N ATOM 0 H ARG A 61 5.071 -4.903 3.393 1.00 0.00 H new ATOM 0 HA ARG A 61 6.554 -2.609 3.482 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.140 -5.484 2.834 1.00 0.00 H new ATOM 0 HB3 ARG A 61 8.400 -4.311 2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.510 -3.611 4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.971 -4.351 5.190 1.00 0.00 H new ATOM 0 HD2 ARG A 61 7.935 -6.379 5.603 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.856 -6.335 4.113 1.00 0.00 H new ATOM 0 HE ARG A 61 10.186 -4.480 5.699 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.190 -7.855 6.159 1.00 0.00 H new ATOM 0 HH12 ARG A 61 10.528 -8.227 7.251 1.00 0.00 H new ATOM 0 HH21 ARG A 61 11.916 -4.961 7.112 1.00 0.00 H new ATOM 0 HH22 ARG A 61 12.076 -6.584 7.792 1.00 0.00 H new ATOM 898 N TYR A 62 6.456 -3.861 0.413 1.00 0.00 N ATOM 899 CA TYR A 62 6.610 -3.532 -0.993 1.00 0.00 C ATOM 900 C TYR A 62 5.590 -2.476 -1.424 1.00 0.00 C ATOM 901 O TYR A 62 5.934 -1.521 -2.118 1.00 0.00 O ATOM 902 CB TYR A 62 6.342 -4.827 -1.762 1.00 0.00 C ATOM 903 CG TYR A 62 5.892 -4.611 -3.208 1.00 0.00 C ATOM 904 CD1 TYR A 62 4.574 -4.307 -3.483 1.00 0.00 C ATOM 905 CD2 TYR A 62 6.804 -4.719 -4.238 1.00 0.00 C ATOM 906 CE1 TYR A 62 4.150 -4.103 -4.844 1.00 0.00 C ATOM 907 CE2 TYR A 62 6.380 -4.515 -5.600 1.00 0.00 C ATOM 908 CZ TYR A 62 5.074 -4.218 -5.835 1.00 0.00 C ATOM 909 OH TYR A 62 4.674 -4.025 -7.121 1.00 0.00 O ATOM 0 H TYR A 62 6.199 -4.831 0.598 1.00 0.00 H new ATOM 0 HA TYR A 62 7.605 -3.130 -1.186 1.00 0.00 H new ATOM 0 HB2 TYR A 62 7.249 -5.432 -1.761 1.00 0.00 H new ATOM 0 HB3 TYR A 62 5.577 -5.398 -1.236 1.00 0.00 H new ATOM 0 HD1 TYR A 62 3.860 -4.222 -2.677 1.00 0.00 H new ATOM 0 HD2 TYR A 62 7.835 -4.956 -4.023 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.122 -3.864 -5.072 1.00 0.00 H new ATOM 0 HE2 TYR A 62 7.083 -4.596 -6.416 1.00 0.00 H new ATOM 0 HH TYR A 62 3.959 -4.658 -7.340 1.00 0.00 H new ATOM 919 N TYR A 63 4.354 -2.684 -0.994 1.00 0.00 N ATOM 920 CA TYR A 63 3.281 -1.762 -1.327 1.00 0.00 C ATOM 921 C TYR A 63 3.670 -0.322 -0.986 1.00 0.00 C ATOM 922 O TYR A 63 3.786 0.520 -1.875 1.00 0.00 O ATOM 923 CB TYR A 63 2.088 -2.174 -0.461 1.00 0.00 C ATOM 924 CG TYR A 63 1.018 -1.089 -0.320 1.00 0.00 C ATOM 925 CD1 TYR A 63 0.012 -0.985 -1.259 1.00 0.00 C ATOM 926 CD2 TYR A 63 1.059 -0.215 0.747 1.00 0.00 C ATOM 927 CE1 TYR A 63 -0.994 0.036 -1.126 1.00 0.00 C ATOM 928 CE2 TYR A 63 0.053 0.806 0.880 1.00 0.00 C ATOM 929 CZ TYR A 63 -0.925 0.881 -0.063 1.00 0.00 C ATOM 930 OH TYR A 63 -1.876 1.845 0.063 1.00 0.00 O ATOM 0 H TYR A 63 4.072 -3.477 -0.418 1.00 0.00 H new ATOM 0 HA TYR A 63 3.058 -1.801 -2.393 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.632 -3.066 -0.890 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.449 -2.445 0.531 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.021 -1.670 -2.094 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.846 -0.297 1.482 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.786 0.129 -1.854 1.00 0.00 H new ATOM 0 HE2 TYR A 63 0.074 1.497 1.710 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.850 2.214 0.971 1.00 0.00 H new ATOM 940 N ARG A 64 3.861 -0.084 0.303 1.00 0.00 N ATOM 941 CA ARG A 64 4.234 1.240 0.772 1.00 0.00 C ATOM 942 C ARG A 64 5.252 1.872 -0.180 1.00 0.00 C ATOM 943 O ARG A 64 5.053 2.991 -0.653 1.00 0.00 O ATOM 944 CB ARG A 64 4.833 1.177 2.178 1.00 0.00 C ATOM 945 CG ARG A 64 3.742 1.302 3.244 1.00 0.00 C ATOM 946 CD ARG A 64 3.559 2.759 3.674 1.00 0.00 C ATOM 947 NE ARG A 64 4.375 3.038 4.876 1.00 0.00 N ATOM 948 CZ ARG A 64 4.640 4.269 5.335 1.00 0.00 C ATOM 949 NH1 ARG A 64 4.155 5.341 4.695 1.00 0.00 N ATOM 950 NH2 ARG A 64 5.390 4.427 6.434 1.00 0.00 N ATOM 0 H ARG A 64 3.765 -0.785 1.037 1.00 0.00 H new ATOM 0 HA ARG A 64 3.330 1.849 0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.367 0.236 2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.562 1.977 2.303 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.801 0.913 2.854 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.003 0.694 4.110 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.852 3.426 2.863 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.508 2.955 3.884 1.00 0.00 H new ATOM 0 HE ARG A 64 4.760 2.244 5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.584 5.220 3.858 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.357 6.278 5.044 1.00 0.00 H new ATOM 0 HH21 ARG A 64 5.759 3.610 6.921 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.592 5.364 6.783 1.00 0.00 H new ATOM 964 N GLN A 65 6.319 1.130 -0.433 1.00 0.00 N ATOM 965 CA GLN A 65 7.368 1.604 -1.320 1.00 0.00 C ATOM 966 C GLN A 65 6.758 2.292 -2.543 1.00 0.00 C ATOM 967 O GLN A 65 7.112 3.426 -2.862 1.00 0.00 O ATOM 968 CB GLN A 65 8.291 0.458 -1.739 1.00 0.00 C ATOM 969 CG GLN A 65 9.627 0.993 -2.261 1.00 0.00 C ATOM 970 CD GLN A 65 10.702 -0.095 -2.232 1.00 0.00 C ATOM 971 OE1 GLN A 65 10.802 -0.880 -1.304 1.00 0.00 O ATOM 972 NE2 GLN A 65 11.498 -0.097 -3.297 1.00 0.00 N ATOM 0 H GLN A 65 6.480 0.203 -0.039 1.00 0.00 H new ATOM 0 HA GLN A 65 7.971 2.334 -0.780 1.00 0.00 H new ATOM 0 HB2 GLN A 65 8.466 -0.202 -0.889 1.00 0.00 H new ATOM 0 HB3 GLN A 65 7.807 -0.139 -2.512 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.503 1.360 -3.280 1.00 0.00 H new ATOM 0 HG3 GLN A 65 9.946 1.840 -1.654 1.00 0.00 H new ATOM 0 HE21 GLN A 65 11.359 0.589 -4.039 1.00 0.00 H new ATOM 0 HE22 GLN A 65 12.248 -0.785 -3.372 1.00 0.00 H new ATOM 981 N LYS A 66 5.852 1.577 -3.194 1.00 0.00 N ATOM 982 CA LYS A 66 5.190 2.104 -4.374 1.00 0.00 C ATOM 983 C LYS A 66 4.426 3.376 -4.000 1.00 0.00 C ATOM 984 O LYS A 66 4.527 4.390 -4.688 1.00 0.00 O ATOM 985 CB LYS A 66 4.315 1.029 -5.023 1.00 0.00 C ATOM 986 CG LYS A 66 5.171 -0.099 -5.601 1.00 0.00 C ATOM 987 CD LYS A 66 5.851 0.338 -6.900 1.00 0.00 C ATOM 988 CE LYS A 66 6.967 -0.633 -7.289 1.00 0.00 C ATOM 989 NZ LYS A 66 8.257 -0.202 -6.704 1.00 0.00 N ATOM 0 H LYS A 66 5.561 0.637 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 66 5.924 2.383 -5.130 1.00 0.00 H new ATOM 0 HB2 LYS A 66 3.623 0.624 -4.285 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.712 1.475 -5.814 1.00 0.00 H new ATOM 0 HG2 LYS A 66 5.926 -0.396 -4.873 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.548 -0.973 -5.789 1.00 0.00 H new ATOM 0 HD2 LYS A 66 5.114 0.390 -7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 66 6.262 1.340 -6.780 1.00 0.00 H new ATOM 0 HE2 LYS A 66 6.721 -1.637 -6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 66 7.052 -0.683 -8.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 9.004 -0.872 -6.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 8.498 0.747 -7.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.177 -0.178 -5.667 1.00 0.00 H new ATOM 1003 N LEU A 67 3.678 3.279 -2.911 1.00 0.00 N ATOM 1004 CA LEU A 67 2.897 4.409 -2.437 1.00 0.00 C ATOM 1005 C LEU A 67 3.804 5.634 -2.312 1.00 0.00 C ATOM 1006 O LEU A 67 3.441 6.727 -2.745 1.00 0.00 O ATOM 1007 CB LEU A 67 2.166 4.050 -1.141 1.00 0.00 C ATOM 1008 CG LEU A 67 0.875 4.821 -0.863 1.00 0.00 C ATOM 1009 CD1 LEU A 67 -0.113 4.672 -2.021 1.00 0.00 C ATOM 1010 CD2 LEU A 67 0.260 4.399 0.473 1.00 0.00 C ATOM 0 H LEU A 67 3.596 2.436 -2.343 1.00 0.00 H new ATOM 0 HA LEU A 67 2.117 4.661 -3.156 1.00 0.00 H new ATOM 0 HB2 LEU A 67 1.933 2.986 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 67 2.848 4.210 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 67 1.121 5.880 -0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.022 5.230 -1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.336 5.061 -2.935 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.358 3.619 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.657 4.963 0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.032 3.333 0.448 1.00 0.00 H new ATOM 0 HD23 LEU A 67 0.967 4.600 1.278 1.00 0.00 H new ATOM 1022 N ASP A 68 4.967 5.411 -1.717 1.00 0.00 N ATOM 1023 CA ASP A 68 5.930 6.484 -1.530 1.00 0.00 C ATOM 1024 C ASP A 68 6.526 6.871 -2.884 1.00 0.00 C ATOM 1025 O ASP A 68 6.749 8.050 -3.154 1.00 0.00 O ATOM 1026 CB ASP A 68 7.076 6.042 -0.618 1.00 0.00 C ATOM 1027 CG ASP A 68 7.708 7.159 0.214 1.00 0.00 C ATOM 1028 OD1 ASP A 68 7.317 8.325 -0.011 1.00 0.00 O ATOM 1029 OD2 ASP A 68 8.567 6.822 1.057 1.00 0.00 O ATOM 0 H ASP A 68 5.264 4.504 -1.358 1.00 0.00 H new ATOM 0 HA ASP A 68 5.411 7.327 -1.075 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.706 5.271 0.058 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.852 5.583 -1.231 1.00 0.00 H new ATOM 1034 N GLU A 69 6.767 5.856 -3.701 1.00 0.00 N ATOM 1035 CA GLU A 69 7.332 6.075 -5.021 1.00 0.00 C ATOM 1036 C GLU A 69 6.451 7.034 -5.824 1.00 0.00 C ATOM 1037 O GLU A 69 6.937 8.029 -6.360 1.00 0.00 O ATOM 1038 CB GLU A 69 7.520 4.751 -5.765 1.00 0.00 C ATOM 1039 CG GLU A 69 8.981 4.555 -6.174 1.00 0.00 C ATOM 1040 CD GLU A 69 9.759 3.806 -5.090 1.00 0.00 C ATOM 1041 OE1 GLU A 69 9.704 2.558 -5.112 1.00 0.00 O ATOM 1042 OE2 GLU A 69 10.390 4.499 -4.263 1.00 0.00 O ATOM 0 H GLU A 69 6.581 4.879 -3.474 1.00 0.00 H new ATOM 0 HA GLU A 69 8.315 6.530 -4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.202 3.924 -5.130 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.885 4.734 -6.651 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.029 3.999 -7.110 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.445 5.525 -6.355 1.00 0.00 H new ATOM 1049 N PHE A 70 5.169 6.702 -5.881 1.00 0.00 N ATOM 1050 CA PHE A 70 4.215 7.521 -6.609 1.00 0.00 C ATOM 1051 C PHE A 70 3.950 8.837 -5.875 1.00 0.00 C ATOM 1052 O PHE A 70 3.971 9.907 -6.482 1.00 0.00 O ATOM 1053 CB PHE A 70 2.912 6.725 -6.690 1.00 0.00 C ATOM 1054 CG PHE A 70 3.100 5.264 -7.103 1.00 0.00 C ATOM 1055 CD1 PHE A 70 4.150 4.909 -7.890 1.00 0.00 C ATOM 1056 CD2 PHE A 70 2.217 4.319 -6.681 1.00 0.00 C ATOM 1057 CE1 PHE A 70 4.325 3.553 -8.274 1.00 0.00 C ATOM 1058 CE2 PHE A 70 2.392 2.963 -7.064 1.00 0.00 C ATOM 1059 CZ PHE A 70 3.442 2.608 -7.852 1.00 0.00 C ATOM 0 H PHE A 70 4.769 5.877 -5.435 1.00 0.00 H new ATOM 0 HA PHE A 70 4.608 7.760 -7.597 1.00 0.00 H new ATOM 0 HB2 PHE A 70 2.418 6.757 -5.719 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.245 7.210 -7.403 1.00 0.00 H new ATOM 0 HD1 PHE A 70 4.852 5.659 -8.224 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.383 4.600 -6.055 1.00 0.00 H new ATOM 0 HE1 PHE A 70 5.159 3.272 -8.901 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.691 2.213 -6.729 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.575 1.576 -8.143 1.00 0.00 H new ATOM 1069 N ARG A 71 3.707 8.716 -4.578 1.00 0.00 N ATOM 1070 CA ARG A 71 3.438 9.882 -3.755 1.00 0.00 C ATOM 1071 C ARG A 71 4.496 10.960 -3.999 1.00 0.00 C ATOM 1072 O ARG A 71 4.164 12.104 -4.306 1.00 0.00 O ATOM 1073 CB ARG A 71 3.425 9.517 -2.269 1.00 0.00 C ATOM 1074 CG ARG A 71 2.025 9.092 -1.821 1.00 0.00 C ATOM 1075 CD ARG A 71 1.922 9.067 -0.295 1.00 0.00 C ATOM 1076 NE ARG A 71 0.500 9.071 0.117 1.00 0.00 N ATOM 1077 CZ ARG A 71 0.081 9.291 1.370 1.00 0.00 C ATOM 1078 NH1 ARG A 71 0.973 9.525 2.343 1.00 0.00 N ATOM 1079 NH2 ARG A 71 -1.229 9.277 1.652 1.00 0.00 N ATOM 0 H ARG A 71 3.691 7.828 -4.077 1.00 0.00 H new ATOM 0 HA ARG A 71 2.455 10.263 -4.032 1.00 0.00 H new ATOM 0 HB2 ARG A 71 4.131 8.708 -2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 71 3.756 10.371 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 71 1.284 9.781 -2.228 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.795 8.104 -2.221 1.00 0.00 H new ATOM 0 HD2 ARG A 71 2.420 8.180 0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 71 2.434 9.932 0.126 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.205 8.895 -0.599 1.00 0.00 H new ATOM 0 HH11 ARG A 71 1.970 9.535 2.129 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.654 9.693 3.297 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.908 9.099 0.912 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.547 9.445 2.607 1.00 0.00 H new