USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 456 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 Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.268! K(o=-0.27!,f=-1.3) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot -108:sc= 1.27 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc=-0.00874 K(o=-0.0087,f=-0.68) USER MOD Single : A 38 HIS : no HD1:sc= -2! X(o=-2!,f=-1.8) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 172:sc= -1.24 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 60 ASN : amide:sc= -0.0154 X(o=-0.015,f=-0.015) USER MOD Single : A 63 GLN : amide:sc= -2.7! C(o=-2.7!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 11.301 5.128 -3.442 1.00 0.00 N ATOM 60 CA GLY A 7 10.681 4.120 -2.603 1.00 0.00 C ATOM 61 C GLY A 7 10.081 4.706 -1.340 1.00 0.00 C ATOM 62 O GLY A 7 10.802 5.045 -0.401 1.00 0.00 O ATOM 0 HA2 GLY A 7 9.902 3.610 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.423 3.369 -2.334 1.00 0.00 H new ATOM 66 N LEU A 8 8.758 4.826 -1.317 1.00 0.00 N ATOM 67 CA LEU A 8 8.061 5.377 -0.160 1.00 0.00 C ATOM 68 C LEU A 8 7.508 4.264 0.724 1.00 0.00 C ATOM 69 O LEU A 8 7.392 3.115 0.294 1.00 0.00 O ATOM 70 CB LEU A 8 6.925 6.295 -0.614 1.00 0.00 C ATOM 71 CG LEU A 8 7.326 7.719 -1.001 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.943 8.441 0.187 1.00 0.00 C ATOM 73 CD2 LEU A 8 8.292 7.700 -2.176 1.00 0.00 C ATOM 0 H LEU A 8 8.147 4.549 -2.086 1.00 0.00 H new ATOM 0 HA LEU A 8 8.777 5.956 0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.431 5.833 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.188 6.352 0.187 1.00 0.00 H new ATOM 0 HG LEU A 8 6.429 8.260 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.222 9.453 -0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.220 8.486 1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.830 7.902 0.520 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.567 8.722 -2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.188 7.142 -1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.815 7.222 -3.032 1.00 0.00 H new ATOM 85 N LEU A 9 7.166 4.611 1.960 1.00 0.00 N ATOM 86 CA LEU A 9 6.622 3.641 2.904 1.00 0.00 C ATOM 87 C LEU A 9 5.225 4.049 3.359 1.00 0.00 C ATOM 88 O LEU A 9 5.003 5.187 3.773 1.00 0.00 O ATOM 89 CB LEU A 9 7.547 3.506 4.115 1.00 0.00 C ATOM 90 CG LEU A 9 8.887 2.815 3.862 1.00 0.00 C ATOM 91 CD1 LEU A 9 9.926 3.282 4.870 1.00 0.00 C ATOM 92 CD2 LEU A 9 8.727 1.303 3.920 1.00 0.00 C ATOM 0 H LEU A 9 7.256 5.557 2.332 1.00 0.00 H new ATOM 0 HA LEU A 9 6.552 2.678 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.744 4.503 4.510 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.017 2.954 4.892 1.00 0.00 H new ATOM 0 HG LEU A 9 9.231 3.085 2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.874 2.780 4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.061 4.360 4.780 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.589 3.041 5.878 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.691 0.828 3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.360 1.013 4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.015 0.983 3.159 1.00 0.00 H new ATOM 104 N ALA A 10 4.286 3.112 3.283 1.00 0.00 N ATOM 105 CA ALA A 10 2.911 3.372 3.691 1.00 0.00 C ATOM 106 C ALA A 10 2.383 2.256 4.585 1.00 0.00 C ATOM 107 O ALA A 10 2.792 1.101 4.460 1.00 0.00 O ATOM 108 CB ALA A 10 2.020 3.538 2.469 1.00 0.00 C ATOM 0 H ALA A 10 4.453 2.165 2.942 1.00 0.00 H new ATOM 0 HA ALA A 10 2.898 4.298 4.265 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.996 3.732 2.789 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.377 4.375 1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.047 2.626 1.872 1.00 0.00 H new ATOM 114 N ARG A 11 1.473 2.607 5.488 1.00 0.00 N ATOM 115 CA ARG A 11 0.891 1.634 6.404 1.00 0.00 C ATOM 116 C ARG A 11 -0.446 1.123 5.877 1.00 0.00 C ATOM 117 O ARG A 11 -1.041 1.721 4.981 1.00 0.00 O ATOM 118 CB ARG A 11 0.700 2.257 7.789 1.00 0.00 C ATOM 119 CG ARG A 11 0.642 1.235 8.913 1.00 0.00 C ATOM 120 CD ARG A 11 0.838 1.890 10.271 1.00 0.00 C ATOM 121 NE ARG A 11 1.170 0.915 11.306 1.00 0.00 N ATOM 122 CZ ARG A 11 1.651 1.245 12.500 1.00 0.00 C ATOM 123 NH1 ARG A 11 1.855 2.518 12.807 1.00 0.00 N ATOM 124 NH2 ARG A 11 1.929 0.300 13.389 1.00 0.00 N ATOM 0 H ARG A 11 1.123 3.558 5.605 1.00 0.00 H new ATOM 0 HA ARG A 11 1.577 0.791 6.483 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.518 2.951 7.982 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.221 2.841 7.792 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.319 0.722 8.891 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.411 0.478 8.758 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.633 2.632 10.204 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.071 2.421 10.552 1.00 0.00 H new ATOM 0 HE ARG A 11 1.025 -0.074 11.101 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.643 3.247 12.126 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.224 2.769 13.724 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.774 -0.681 13.156 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.298 0.554 14.305 1.00 0.00 H new ATOM 138 N ALA A 12 -0.912 0.011 6.438 1.00 0.00 N ATOM 139 CA ALA A 12 -2.179 -0.580 6.025 1.00 0.00 C ATOM 140 C ALA A 12 -3.220 -0.476 7.134 1.00 0.00 C ATOM 141 O ALA A 12 -3.220 -1.270 8.076 1.00 0.00 O ATOM 142 CB ALA A 12 -1.977 -2.033 5.622 1.00 0.00 C ATOM 0 H ALA A 12 -0.431 -0.498 7.179 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.548 -0.024 5.163 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.931 -2.462 5.316 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.273 -2.086 4.792 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.582 -2.594 6.469 1.00 0.00 H new ATOM 148 N LEU A 13 -4.106 0.507 7.017 1.00 0.00 N ATOM 149 CA LEU A 13 -5.154 0.715 8.011 1.00 0.00 C ATOM 150 C LEU A 13 -6.122 -0.464 8.037 1.00 0.00 C ATOM 151 O LEU A 13 -6.619 -0.848 9.095 1.00 0.00 O ATOM 152 CB LEU A 13 -5.915 2.008 7.715 1.00 0.00 C ATOM 153 CG LEU A 13 -5.058 3.243 7.434 1.00 0.00 C ATOM 154 CD1 LEU A 13 -5.907 4.362 6.852 1.00 0.00 C ATOM 155 CD2 LEU A 13 -4.359 3.706 8.703 1.00 0.00 C ATOM 0 H LEU A 13 -4.120 1.172 6.244 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.681 0.795 8.990 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.562 1.836 6.855 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.564 2.226 8.563 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.297 2.974 6.701 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.279 5.232 6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.360 4.027 5.919 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.691 4.630 7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.754 4.586 8.485 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.104 3.957 9.458 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.718 2.908 9.077 1.00 0.00 H new ATOM 167 N TYR A 14 -6.382 -1.034 6.866 1.00 0.00 N ATOM 168 CA TYR A 14 -7.291 -2.169 6.754 1.00 0.00 C ATOM 169 C TYR A 14 -6.717 -3.237 5.826 1.00 0.00 C ATOM 170 O TYR A 14 -5.941 -2.935 4.920 1.00 0.00 O ATOM 171 CB TYR A 14 -8.655 -1.709 6.238 1.00 0.00 C ATOM 172 CG TYR A 14 -9.117 -0.399 6.835 1.00 0.00 C ATOM 173 CD1 TYR A 14 -8.774 0.813 6.251 1.00 0.00 C ATOM 174 CD2 TYR A 14 -9.899 -0.375 7.984 1.00 0.00 C ATOM 175 CE1 TYR A 14 -9.194 2.012 6.794 1.00 0.00 C ATOM 176 CE2 TYR A 14 -10.325 0.820 8.533 1.00 0.00 C ATOM 177 CZ TYR A 14 -9.969 2.010 7.935 1.00 0.00 C ATOM 178 OH TYR A 14 -10.390 3.202 8.478 1.00 0.00 O ATOM 0 H TYR A 14 -5.977 -0.729 5.981 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.414 -2.603 7.746 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.609 -1.608 5.154 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.395 -2.479 6.456 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.168 0.819 5.357 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.178 -1.306 8.456 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.917 2.946 6.328 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.933 0.821 9.425 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.927 3.025 9.278 1.00 0.00 H new ATOM 188 N ASP A 15 -7.107 -4.485 6.060 1.00 0.00 N ATOM 189 CA ASP A 15 -6.634 -5.598 5.245 1.00 0.00 C ATOM 190 C ASP A 15 -7.337 -5.617 3.891 1.00 0.00 C ATOM 191 O ASP A 15 -8.493 -5.215 3.775 1.00 0.00 O ATOM 192 CB ASP A 15 -6.865 -6.924 5.972 1.00 0.00 C ATOM 193 CG ASP A 15 -8.326 -7.155 6.305 1.00 0.00 C ATOM 194 OD1 ASP A 15 -9.015 -6.176 6.660 1.00 0.00 O ATOM 195 OD2 ASP A 15 -8.780 -8.315 6.211 1.00 0.00 O ATOM 0 H ASP A 15 -7.749 -4.751 6.807 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.565 -5.465 5.078 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.503 -7.743 5.351 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.279 -6.938 6.891 1.00 0.00 H new ATOM 200 N ASN A 16 -6.628 -6.087 2.869 1.00 0.00 N ATOM 201 CA ASN A 16 -7.183 -6.156 1.522 1.00 0.00 C ATOM 202 C ASN A 16 -7.290 -7.604 1.052 1.00 0.00 C ATOM 203 O ASN A 16 -6.331 -8.371 1.149 1.00 0.00 O ATOM 204 CB ASN A 16 -6.316 -5.355 0.549 1.00 0.00 C ATOM 205 CG ASN A 16 -6.773 -5.504 -0.889 1.00 0.00 C ATOM 206 OD1 ASN A 16 -7.970 -5.502 -1.176 1.00 0.00 O ATOM 207 ND2 ASN A 16 -5.818 -5.636 -1.803 1.00 0.00 N ATOM 0 H ASN A 16 -5.669 -6.425 2.948 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.184 -5.725 1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.340 -4.302 0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.280 -5.684 0.634 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.065 -5.741 -2.787 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.838 -5.632 -1.521 1.00 0.00 H new ATOM 214 N CYS A 17 -8.461 -7.970 0.544 1.00 0.00 N ATOM 215 CA CYS A 17 -8.694 -9.326 0.058 1.00 0.00 C ATOM 216 C CYS A 17 -8.795 -9.349 -1.463 1.00 0.00 C ATOM 217 O CYS A 17 -9.885 -9.367 -2.037 1.00 0.00 O ATOM 218 CB CYS A 17 -9.970 -9.899 0.676 1.00 0.00 C ATOM 219 SG CYS A 17 -10.148 -11.687 0.478 1.00 0.00 S ATOM 0 H CYS A 17 -9.264 -7.347 0.458 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.846 -9.943 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.986 -9.659 1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.832 -9.407 0.225 1.00 0.00 H new ATOM 0 HG CYS A 17 -11.256 -12.077 1.035 1.00 0.00 H new ATOM 225 N PRO A 18 -7.634 -9.345 -2.134 1.00 0.00 N ATOM 226 CA PRO A 18 -7.566 -9.364 -3.599 1.00 0.00 C ATOM 227 C PRO A 18 -8.012 -10.700 -4.182 1.00 0.00 C ATOM 228 O PRO A 18 -8.177 -11.681 -3.457 1.00 0.00 O ATOM 229 CB PRO A 18 -6.082 -9.123 -3.888 1.00 0.00 C ATOM 230 CG PRO A 18 -5.375 -9.606 -2.668 1.00 0.00 C ATOM 231 CD PRO A 18 -6.298 -9.323 -1.515 1.00 0.00 C ATOM 0 HA PRO A 18 -8.228 -8.623 -4.048 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.758 -9.667 -4.775 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.881 -8.067 -4.071 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.156 -10.671 -2.740 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.422 -9.092 -2.540 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.205 -10.076 -0.732 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.084 -8.358 -1.056 1.00 0.00 H new ATOM 239 N ASP A 19 -8.205 -10.731 -5.496 1.00 0.00 N ATOM 240 CA ASP A 19 -8.631 -11.948 -6.178 1.00 0.00 C ATOM 241 C ASP A 19 -7.643 -12.331 -7.274 1.00 0.00 C ATOM 242 O ASP A 19 -7.505 -13.506 -7.617 1.00 0.00 O ATOM 243 CB ASP A 19 -10.027 -11.762 -6.775 1.00 0.00 C ATOM 244 CG ASP A 19 -9.983 -11.233 -8.195 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.820 -10.007 -8.368 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.111 -12.046 -9.135 1.00 0.00 O ATOM 0 H ASP A 19 -8.073 -9.927 -6.110 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.662 -12.754 -5.444 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.555 -12.716 -6.762 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.597 -11.073 -6.151 1.00 0.00 H new ATOM 251 N CYS A 20 -6.958 -11.333 -7.821 1.00 0.00 N ATOM 252 CA CYS A 20 -5.982 -11.565 -8.881 1.00 0.00 C ATOM 253 C CYS A 20 -4.586 -11.141 -8.437 1.00 0.00 C ATOM 254 O CYS A 20 -4.430 -10.196 -7.664 1.00 0.00 O ATOM 255 CB CYS A 20 -6.382 -10.804 -10.146 1.00 0.00 C ATOM 256 SG CYS A 20 -5.711 -11.505 -11.672 1.00 0.00 S ATOM 0 H CYS A 20 -7.060 -10.355 -7.548 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.965 -12.633 -9.099 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.470 -10.783 -10.216 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.048 -9.770 -10.056 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.779 -10.726 -12.134 1.00 0.00 H new ATOM 262 N SER A 21 -3.574 -11.848 -8.930 1.00 0.00 N ATOM 263 CA SER A 21 -2.190 -11.548 -8.580 1.00 0.00 C ATOM 264 C SER A 21 -1.898 -10.060 -8.746 1.00 0.00 C ATOM 265 O SER A 21 -1.215 -9.455 -7.920 1.00 0.00 O ATOM 266 CB SER A 21 -1.234 -12.367 -9.449 1.00 0.00 C ATOM 267 OG SER A 21 -0.961 -13.627 -8.860 1.00 0.00 O ATOM 0 H SER A 21 -3.686 -12.632 -9.573 1.00 0.00 H new ATOM 0 HA SER A 21 -2.039 -11.815 -7.534 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.670 -12.511 -10.438 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.303 -11.818 -9.588 1.00 0.00 H new ATOM 0 HG SER A 21 -0.349 -14.132 -9.436 1.00 0.00 H new ATOM 273 N ASP A 22 -2.421 -9.477 -9.818 1.00 0.00 N ATOM 274 CA ASP A 22 -2.218 -8.059 -10.093 1.00 0.00 C ATOM 275 C ASP A 22 -2.280 -7.242 -8.806 1.00 0.00 C ATOM 276 O ASP A 22 -1.373 -6.465 -8.510 1.00 0.00 O ATOM 277 CB ASP A 22 -3.269 -7.554 -11.083 1.00 0.00 C ATOM 278 CG ASP A 22 -3.208 -8.280 -12.413 1.00 0.00 C ATOM 279 OD1 ASP A 22 -3.695 -9.427 -12.485 1.00 0.00 O ATOM 280 OD2 ASP A 22 -2.671 -7.701 -13.381 1.00 0.00 O ATOM 0 H ASP A 22 -2.989 -9.964 -10.511 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.228 -7.937 -10.533 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.261 -7.678 -10.650 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.125 -6.486 -11.248 1.00 0.00 H new ATOM 285 N GLU A 23 -3.356 -7.423 -8.047 1.00 0.00 N ATOM 286 CA GLU A 23 -3.536 -6.700 -6.794 1.00 0.00 C ATOM 287 C GLU A 23 -2.607 -7.245 -5.713 1.00 0.00 C ATOM 288 O GLU A 23 -1.845 -8.184 -5.950 1.00 0.00 O ATOM 289 CB GLU A 23 -4.990 -6.798 -6.327 1.00 0.00 C ATOM 290 CG GLU A 23 -5.883 -5.700 -6.883 1.00 0.00 C ATOM 291 CD GLU A 23 -7.336 -6.122 -6.977 1.00 0.00 C ATOM 292 OE1 GLU A 23 -7.636 -7.043 -7.765 1.00 0.00 O ATOM 293 OE2 GLU A 23 -8.173 -5.531 -6.263 1.00 0.00 O ATOM 0 H GLU A 23 -4.116 -8.064 -8.278 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.287 -5.653 -6.970 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.393 -7.767 -6.622 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.016 -6.760 -5.238 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.805 -4.817 -6.248 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.527 -5.413 -7.873 1.00 0.00 H new ATOM 300 N LEU A 24 -2.674 -6.650 -4.528 1.00 0.00 N ATOM 301 CA LEU A 24 -1.838 -7.074 -3.410 1.00 0.00 C ATOM 302 C LEU A 24 -2.694 -7.534 -2.234 1.00 0.00 C ATOM 303 O LEU A 24 -3.728 -6.937 -1.935 1.00 0.00 O ATOM 304 CB LEU A 24 -0.921 -5.932 -2.971 1.00 0.00 C ATOM 305 CG LEU A 24 0.422 -6.344 -2.366 1.00 0.00 C ATOM 306 CD1 LEU A 24 1.441 -5.225 -2.517 1.00 0.00 C ATOM 307 CD2 LEU A 24 0.254 -6.721 -0.902 1.00 0.00 C ATOM 0 H LEU A 24 -3.299 -5.872 -4.316 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.228 -7.914 -3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.728 -5.295 -3.835 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.455 -5.324 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 24 0.789 -7.217 -2.905 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.390 -5.536 -2.081 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.583 -5.003 -3.575 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.081 -4.333 -2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.220 -7.011 -0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.136 -5.867 -0.349 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.442 -7.556 -0.819 1.00 0.00 H new ATOM 319 N ALA A 25 -2.255 -8.599 -1.570 1.00 0.00 N ATOM 320 CA ALA A 25 -2.979 -9.136 -0.424 1.00 0.00 C ATOM 321 C ALA A 25 -2.218 -8.883 0.873 1.00 0.00 C ATOM 322 O ALA A 25 -1.238 -9.565 1.173 1.00 0.00 O ATOM 323 CB ALA A 25 -3.229 -10.625 -0.610 1.00 0.00 C ATOM 0 H ALA A 25 -1.402 -9.106 -1.806 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.938 -8.623 -0.357 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.770 -11.014 0.253 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.820 -10.785 -1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.276 -11.145 -0.704 1.00 0.00 H new ATOM 329 N PHE A 26 -2.676 -7.898 1.639 1.00 0.00 N ATOM 330 CA PHE A 26 -2.038 -7.554 2.904 1.00 0.00 C ATOM 331 C PHE A 26 -3.073 -7.422 4.018 1.00 0.00 C ATOM 332 O PHE A 26 -4.277 -7.404 3.762 1.00 0.00 O ATOM 333 CB PHE A 26 -1.252 -6.249 2.765 1.00 0.00 C ATOM 334 CG PHE A 26 -2.096 -5.085 2.330 1.00 0.00 C ATOM 335 CD1 PHE A 26 -2.776 -4.318 3.263 1.00 0.00 C ATOM 336 CD2 PHE A 26 -2.210 -4.757 0.989 1.00 0.00 C ATOM 337 CE1 PHE A 26 -3.553 -3.246 2.866 1.00 0.00 C ATOM 338 CE2 PHE A 26 -2.985 -3.687 0.586 1.00 0.00 C ATOM 339 CZ PHE A 26 -3.659 -2.931 1.526 1.00 0.00 C ATOM 0 H PHE A 26 -3.486 -7.324 1.406 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.350 -8.358 3.165 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.785 -6.012 3.721 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.447 -6.394 2.044 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.698 -4.561 4.312 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.687 -5.345 0.250 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.077 -2.655 3.603 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.064 -3.442 -0.463 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.267 -2.095 1.213 1.00 0.00 H new ATOM 349 N SER A 27 -2.594 -7.330 5.254 1.00 0.00 N ATOM 350 CA SER A 27 -3.477 -7.204 6.408 1.00 0.00 C ATOM 351 C SER A 27 -3.308 -5.842 7.075 1.00 0.00 C ATOM 352 O SER A 27 -2.482 -5.032 6.655 1.00 0.00 O ATOM 353 CB SER A 27 -3.194 -8.318 7.418 1.00 0.00 C ATOM 354 OG SER A 27 -3.193 -9.588 6.789 1.00 0.00 O ATOM 0 H SER A 27 -1.600 -7.340 5.482 1.00 0.00 H new ATOM 0 HA SER A 27 -4.506 -7.293 6.059 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.230 -8.144 7.895 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.947 -8.299 8.206 1.00 0.00 H new ATOM 0 HG SER A 27 -3.008 -10.283 7.455 1.00 0.00 H new ATOM 360 N ARG A 28 -4.096 -5.599 8.117 1.00 0.00 N ATOM 361 CA ARG A 28 -4.035 -4.336 8.843 1.00 0.00 C ATOM 362 C ARG A 28 -2.827 -4.302 9.774 1.00 0.00 C ATOM 363 O ARG A 28 -2.591 -5.238 10.537 1.00 0.00 O ATOM 364 CB ARG A 28 -5.319 -4.123 9.647 1.00 0.00 C ATOM 365 CG ARG A 28 -5.240 -2.960 10.623 1.00 0.00 C ATOM 366 CD ARG A 28 -4.727 -3.408 11.982 1.00 0.00 C ATOM 367 NE ARG A 28 -5.813 -3.817 12.870 1.00 0.00 N ATOM 368 CZ ARG A 28 -5.630 -4.541 13.968 1.00 0.00 C ATOM 369 NH1 ARG A 28 -4.412 -4.933 14.313 1.00 0.00 N ATOM 370 NH2 ARG A 28 -6.668 -4.874 14.725 1.00 0.00 N ATOM 0 H ARG A 28 -4.784 -6.260 8.477 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.933 -3.531 8.115 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.146 -3.952 8.957 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.548 -5.035 10.199 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.582 -2.190 10.220 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.226 -2.510 10.735 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.033 -4.238 11.852 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.168 -2.595 12.444 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.763 -3.531 12.634 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.611 -4.679 13.734 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.275 -5.489 15.157 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.607 -4.574 14.463 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.527 -5.430 15.568 1.00 0.00 H new ATOM 384 N GLY A 29 -2.064 -3.215 9.706 1.00 0.00 N ATOM 385 CA GLY A 29 -0.889 -3.079 10.548 1.00 0.00 C ATOM 386 C GLY A 29 0.367 -3.597 9.877 1.00 0.00 C ATOM 387 O GLY A 29 1.294 -4.054 10.547 1.00 0.00 O ATOM 0 H GLY A 29 -2.238 -2.426 9.083 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.752 -2.030 10.808 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.049 -3.621 11.480 1.00 0.00 H new ATOM 391 N ASP A 30 0.400 -3.528 8.551 1.00 0.00 N ATOM 392 CA ASP A 30 1.552 -3.994 7.788 1.00 0.00 C ATOM 393 C ASP A 30 2.167 -2.855 6.981 1.00 0.00 C ATOM 394 O ASP A 30 1.453 -2.043 6.392 1.00 0.00 O ATOM 395 CB ASP A 30 1.145 -5.135 6.855 1.00 0.00 C ATOM 396 CG ASP A 30 0.939 -6.442 7.594 1.00 0.00 C ATOM 397 OD1 ASP A 30 0.220 -6.439 8.615 1.00 0.00 O ATOM 398 OD2 ASP A 30 1.498 -7.469 7.153 1.00 0.00 O ATOM 0 H ASP A 30 -0.359 -3.153 7.981 1.00 0.00 H new ATOM 0 HA ASP A 30 2.299 -4.360 8.493 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.225 -4.866 6.336 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.913 -5.269 6.093 1.00 0.00 H new ATOM 403 N ILE A 31 3.495 -2.800 6.961 1.00 0.00 N ATOM 404 CA ILE A 31 4.205 -1.761 6.226 1.00 0.00 C ATOM 405 C ILE A 31 4.441 -2.175 4.778 1.00 0.00 C ATOM 406 O ILE A 31 5.069 -3.200 4.508 1.00 0.00 O ATOM 407 CB ILE A 31 5.559 -1.433 6.883 1.00 0.00 C ATOM 408 CG1 ILE A 31 5.353 -0.977 8.328 1.00 0.00 C ATOM 409 CG2 ILE A 31 6.290 -0.365 6.083 1.00 0.00 C ATOM 410 CD1 ILE A 31 4.506 0.271 8.454 1.00 0.00 C ATOM 0 H ILE A 31 4.100 -3.463 7.445 1.00 0.00 H new ATOM 0 HA ILE A 31 3.575 -0.872 6.248 1.00 0.00 H new ATOM 0 HB ILE A 31 6.170 -2.335 6.891 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.883 -1.783 8.891 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.326 -0.794 8.785 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.245 -0.144 6.559 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.465 -0.726 5.069 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.684 0.540 6.046 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.402 0.536 9.506 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.985 1.091 7.919 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.520 0.086 8.027 1.00 0.00 H new ATOM 422 N LEU A 32 3.937 -1.371 3.849 1.00 0.00 N ATOM 423 CA LEU A 32 4.094 -1.652 2.426 1.00 0.00 C ATOM 424 C LEU A 32 5.064 -0.667 1.781 1.00 0.00 C ATOM 425 O LEU A 32 5.026 0.532 2.058 1.00 0.00 O ATOM 426 CB LEU A 32 2.739 -1.587 1.720 1.00 0.00 C ATOM 427 CG LEU A 32 1.874 -2.845 1.811 1.00 0.00 C ATOM 428 CD1 LEU A 32 2.630 -4.053 1.281 1.00 0.00 C ATOM 429 CD2 LEU A 32 1.427 -3.081 3.247 1.00 0.00 C ATOM 0 H LEU A 32 3.416 -0.519 4.055 1.00 0.00 H new ATOM 0 HA LEU A 32 4.502 -2.657 2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.175 -0.752 2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.911 -1.364 0.667 1.00 0.00 H new ATOM 0 HG LEU A 32 0.987 -2.699 1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.998 -4.938 1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.900 -3.885 0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.535 -4.203 1.870 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.812 -3.980 3.294 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.302 -3.206 3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.846 -2.226 3.592 1.00 0.00 H new ATOM 441 N THR A 33 5.933 -1.182 0.916 1.00 0.00 N ATOM 442 CA THR A 33 6.913 -0.348 0.230 1.00 0.00 C ATOM 443 C THR A 33 6.367 0.159 -1.100 1.00 0.00 C ATOM 444 O THR A 33 6.325 -0.577 -2.086 1.00 0.00 O ATOM 445 CB THR A 33 8.223 -1.117 -0.025 1.00 0.00 C ATOM 446 OG1 THR A 33 8.801 -1.527 1.219 1.00 0.00 O ATOM 447 CG2 THR A 33 9.216 -0.254 -0.791 1.00 0.00 C ATOM 0 H THR A 33 5.978 -2.172 0.674 1.00 0.00 H new ATOM 0 HA THR A 33 7.119 0.501 0.882 1.00 0.00 H new ATOM 0 HB THR A 33 7.991 -1.997 -0.625 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.632 -2.017 1.048 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.134 -0.818 -0.960 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.785 0.033 -1.750 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.442 0.642 -0.212 1.00 0.00 H new ATOM 455 N ILE A 34 5.952 1.421 -1.121 1.00 0.00 N ATOM 456 CA ILE A 34 5.411 2.027 -2.331 1.00 0.00 C ATOM 457 C ILE A 34 6.503 2.239 -3.374 1.00 0.00 C ATOM 458 O ILE A 34 7.233 3.230 -3.332 1.00 0.00 O ATOM 459 CB ILE A 34 4.734 3.378 -2.030 1.00 0.00 C ATOM 460 CG1 ILE A 34 3.628 3.198 -0.989 1.00 0.00 C ATOM 461 CG2 ILE A 34 4.173 3.985 -3.307 1.00 0.00 C ATOM 462 CD1 ILE A 34 3.078 4.504 -0.460 1.00 0.00 C ATOM 0 H ILE A 34 5.980 2.044 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 34 4.665 1.336 -2.724 1.00 0.00 H new ATOM 0 HB ILE A 34 5.481 4.060 -1.624 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.814 2.623 -1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.016 2.612 -0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.698 4.939 -3.078 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.982 4.144 -4.020 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.437 3.307 -3.739 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.298 4.300 0.273 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.880 5.072 0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.659 5.083 -1.283 1.00 0.00 H new ATOM 474 N LEU A 35 6.607 1.304 -4.312 1.00 0.00 N ATOM 475 CA LEU A 35 7.609 1.388 -5.369 1.00 0.00 C ATOM 476 C LEU A 35 7.366 2.608 -6.252 1.00 0.00 C ATOM 477 O LEU A 35 8.260 3.429 -6.451 1.00 0.00 O ATOM 478 CB LEU A 35 7.590 0.117 -6.219 1.00 0.00 C ATOM 479 CG LEU A 35 7.820 -1.196 -5.469 1.00 0.00 C ATOM 480 CD1 LEU A 35 7.588 -2.384 -6.389 1.00 0.00 C ATOM 481 CD2 LEU A 35 9.224 -1.237 -4.885 1.00 0.00 C ATOM 0 H LEU A 35 6.010 0.479 -4.362 1.00 0.00 H new ATOM 0 HA LEU A 35 8.588 1.490 -4.901 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.627 0.058 -6.727 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.353 0.209 -6.992 1.00 0.00 H new ATOM 0 HG LEU A 35 7.105 -1.254 -4.648 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.756 -3.309 -5.838 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.563 -2.363 -6.759 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.278 -2.332 -7.231 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.370 -2.178 -4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.955 -1.156 -5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.354 -0.406 -4.192 1.00 0.00 H new ATOM 493 N GLU A 36 6.150 2.720 -6.777 1.00 0.00 N ATOM 494 CA GLU A 36 5.790 3.840 -7.638 1.00 0.00 C ATOM 495 C GLU A 36 4.365 4.307 -7.356 1.00 0.00 C ATOM 496 O GLU A 36 3.458 3.494 -7.181 1.00 0.00 O ATOM 497 CB GLU A 36 5.927 3.446 -9.110 1.00 0.00 C ATOM 498 CG GLU A 36 4.921 2.399 -9.556 1.00 0.00 C ATOM 499 CD GLU A 36 5.367 1.652 -10.798 1.00 0.00 C ATOM 500 OE1 GLU A 36 5.924 2.298 -11.711 1.00 0.00 O ATOM 501 OE2 GLU A 36 5.159 0.422 -10.857 1.00 0.00 O ATOM 0 H GLU A 36 5.398 2.049 -6.621 1.00 0.00 H new ATOM 0 HA GLU A 36 6.473 4.662 -7.425 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.810 4.336 -9.728 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.934 3.067 -9.284 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.761 1.687 -8.747 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.963 2.881 -9.751 1.00 0.00 H new ATOM 508 N GLN A 37 4.177 5.622 -7.313 1.00 0.00 N ATOM 509 CA GLN A 37 2.863 6.198 -7.051 1.00 0.00 C ATOM 510 C GLN A 37 2.103 6.434 -8.352 1.00 0.00 C ATOM 511 O GLN A 37 0.887 6.252 -8.415 1.00 0.00 O ATOM 512 CB GLN A 37 3.003 7.513 -6.282 1.00 0.00 C ATOM 513 CG GLN A 37 3.453 7.330 -4.842 1.00 0.00 C ATOM 514 CD GLN A 37 3.591 8.646 -4.102 1.00 0.00 C ATOM 515 OE1 GLN A 37 2.915 9.625 -4.422 1.00 0.00 O ATOM 516 NE2 GLN A 37 4.469 8.677 -3.107 1.00 0.00 N ATOM 0 H GLN A 37 4.918 6.309 -7.456 1.00 0.00 H new ATOM 0 HA GLN A 37 2.298 5.490 -6.445 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.718 8.152 -6.799 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.045 8.034 -6.291 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.736 6.697 -4.319 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.410 6.808 -4.828 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.008 7.842 -2.876 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.605 9.536 -2.573 1.00 0.00 H new ATOM 525 N HIS A 38 2.828 6.841 -9.390 1.00 0.00 N ATOM 526 CA HIS A 38 2.221 7.102 -10.691 1.00 0.00 C ATOM 527 C HIS A 38 1.794 5.800 -11.362 1.00 0.00 C ATOM 528 O HIS A 38 2.604 5.121 -11.993 1.00 0.00 O ATOM 529 CB HIS A 38 3.200 7.857 -11.591 1.00 0.00 C ATOM 530 CG HIS A 38 4.437 7.078 -11.917 1.00 0.00 C ATOM 531 ND1 HIS A 38 5.536 7.029 -11.086 1.00 0.00 N ATOM 532 CD2 HIS A 38 4.744 6.312 -12.990 1.00 0.00 C ATOM 533 CE1 HIS A 38 6.467 6.269 -11.635 1.00 0.00 C ATOM 534 NE2 HIS A 38 6.011 5.821 -12.790 1.00 0.00 N ATOM 0 H HIS A 38 3.835 6.997 -9.356 1.00 0.00 H new ATOM 0 HA HIS A 38 1.335 7.717 -10.535 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.695 8.126 -12.519 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.485 8.789 -11.102 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.111 6.122 -13.844 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.436 6.051 -11.211 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.517 5.209 -13.430 1.00 0.00 H new ATOM 543 N VAL A 39 0.517 5.458 -11.221 1.00 0.00 N ATOM 544 CA VAL A 39 -0.017 4.239 -11.815 1.00 0.00 C ATOM 545 C VAL A 39 -1.250 4.534 -12.661 1.00 0.00 C ATOM 546 O VAL A 39 -2.377 4.581 -12.167 1.00 0.00 O ATOM 547 CB VAL A 39 -0.386 3.204 -10.735 1.00 0.00 C ATOM 548 CG1 VAL A 39 -0.672 1.850 -11.367 1.00 0.00 C ATOM 549 CG2 VAL A 39 0.725 3.095 -9.701 1.00 0.00 C ATOM 0 H VAL A 39 -0.166 6.008 -10.701 1.00 0.00 H new ATOM 0 HA VAL A 39 0.767 3.827 -12.451 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.291 3.540 -10.229 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.931 1.132 -10.588 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.503 1.943 -12.066 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.213 1.503 -11.900 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.448 2.360 -8.946 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.648 2.783 -10.190 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.876 4.064 -9.226 1.00 0.00 H new ATOM 559 N PRO A 40 -1.035 4.737 -13.969 1.00 0.00 N ATOM 560 CA PRO A 40 -2.117 5.030 -14.914 1.00 0.00 C ATOM 561 C PRO A 40 -3.022 3.826 -15.150 1.00 0.00 C ATOM 562 O PRO A 40 -4.182 3.977 -15.533 1.00 0.00 O ATOM 563 CB PRO A 40 -1.374 5.401 -16.200 1.00 0.00 C ATOM 564 CG PRO A 40 -0.060 4.709 -16.092 1.00 0.00 C ATOM 565 CD PRO A 40 0.282 4.696 -14.628 1.00 0.00 C ATOM 0 HA PRO A 40 -2.778 5.815 -14.546 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.923 5.073 -17.083 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.247 6.480 -16.286 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.119 3.695 -16.488 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.705 5.232 -16.667 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.841 3.801 -14.354 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.897 5.553 -14.351 1.00 0.00 H new ATOM 573 N GLU A 41 -2.485 2.633 -14.918 1.00 0.00 N ATOM 574 CA GLU A 41 -3.246 1.403 -15.107 1.00 0.00 C ATOM 575 C GLU A 41 -4.406 1.324 -14.118 1.00 0.00 C ATOM 576 O GLU A 41 -5.450 0.745 -14.415 1.00 0.00 O ATOM 577 CB GLU A 41 -2.336 0.184 -14.941 1.00 0.00 C ATOM 578 CG GLU A 41 -1.230 0.105 -15.980 1.00 0.00 C ATOM 579 CD GLU A 41 -0.767 -1.317 -16.232 1.00 0.00 C ATOM 580 OE1 GLU A 41 -0.703 -2.101 -15.262 1.00 0.00 O ATOM 581 OE2 GLU A 41 -0.470 -1.645 -17.399 1.00 0.00 O ATOM 0 H GLU A 41 -1.527 2.491 -14.599 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.653 1.409 -16.118 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.889 0.208 -13.947 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.941 -0.721 -14.997 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.583 0.539 -16.915 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.383 0.706 -15.650 1.00 0.00 H new ATOM 588 N SER A 42 -4.213 1.911 -12.941 1.00 0.00 N ATOM 589 CA SER A 42 -5.240 1.904 -11.906 1.00 0.00 C ATOM 590 C SER A 42 -5.348 3.272 -11.238 1.00 0.00 C ATOM 591 O SER A 42 -4.357 3.816 -10.753 1.00 0.00 O ATOM 592 CB SER A 42 -4.930 0.834 -10.857 1.00 0.00 C ATOM 593 OG SER A 42 -5.519 -0.407 -11.205 1.00 0.00 O ATOM 0 H SER A 42 -3.355 2.397 -12.681 1.00 0.00 H new ATOM 0 HA SER A 42 -6.195 1.673 -12.378 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.851 0.714 -10.763 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.301 1.156 -9.884 1.00 0.00 H new ATOM 0 HG SER A 42 -5.305 -1.074 -10.520 1.00 0.00 H new ATOM 599 N GLU A 43 -6.559 3.820 -11.217 1.00 0.00 N ATOM 600 CA GLU A 43 -6.796 5.124 -10.610 1.00 0.00 C ATOM 601 C GLU A 43 -7.007 4.992 -9.104 1.00 0.00 C ATOM 602 O GLU A 43 -8.037 4.495 -8.652 1.00 0.00 O ATOM 603 CB GLU A 43 -8.013 5.795 -11.249 1.00 0.00 C ATOM 604 CG GLU A 43 -7.747 6.334 -12.645 1.00 0.00 C ATOM 605 CD GLU A 43 -8.008 5.304 -13.727 1.00 0.00 C ATOM 606 OE1 GLU A 43 -7.152 4.416 -13.920 1.00 0.00 O ATOM 607 OE2 GLU A 43 -9.069 5.387 -14.381 1.00 0.00 O ATOM 0 H GLU A 43 -7.390 3.381 -11.613 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.916 5.743 -10.784 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.831 5.076 -11.296 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.344 6.613 -10.609 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.376 7.207 -12.820 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.712 6.670 -12.710 1.00 0.00 H new ATOM 614 N GLY A 44 -6.021 5.442 -8.333 1.00 0.00 N ATOM 615 CA GLY A 44 -6.117 5.365 -6.887 1.00 0.00 C ATOM 616 C GLY A 44 -5.520 4.086 -6.333 1.00 0.00 C ATOM 617 O GLY A 44 -6.035 3.520 -5.369 1.00 0.00 O ATOM 0 H GLY A 44 -5.158 5.858 -8.684 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.607 6.221 -6.446 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.164 5.431 -6.592 1.00 0.00 H new ATOM 621 N TRP A 45 -4.434 3.629 -6.945 1.00 0.00 N ATOM 622 CA TRP A 45 -3.768 2.407 -6.509 1.00 0.00 C ATOM 623 C TRP A 45 -2.259 2.610 -6.422 1.00 0.00 C ATOM 624 O TRP A 45 -1.704 3.490 -7.080 1.00 0.00 O ATOM 625 CB TRP A 45 -4.086 1.258 -7.467 1.00 0.00 C ATOM 626 CG TRP A 45 -5.510 0.796 -7.389 1.00 0.00 C ATOM 627 CD1 TRP A 45 -6.604 1.419 -7.918 1.00 0.00 C ATOM 628 CD2 TRP A 45 -5.993 -0.386 -6.742 1.00 0.00 C ATOM 629 NE1 TRP A 45 -7.738 0.695 -7.639 1.00 0.00 N ATOM 630 CE2 TRP A 45 -7.390 -0.417 -6.919 1.00 0.00 C ATOM 631 CE3 TRP A 45 -5.381 -1.423 -6.032 1.00 0.00 C ATOM 632 CZ2 TRP A 45 -8.182 -1.443 -6.411 1.00 0.00 C ATOM 633 CZ3 TRP A 45 -6.169 -2.440 -5.528 1.00 0.00 C ATOM 634 CH2 TRP A 45 -7.557 -2.445 -5.720 1.00 0.00 C ATOM 0 H TRP A 45 -3.996 4.086 -7.745 1.00 0.00 H new ATOM 0 HA TRP A 45 -4.140 2.156 -5.516 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.870 1.575 -8.487 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.427 0.418 -7.247 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.581 2.345 -8.474 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -8.685 0.945 -7.922 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -4.312 -1.429 -5.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -9.252 -1.448 -6.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -5.707 -3.245 -4.976 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -8.145 -3.255 -5.315 1.00 0.00 H new ATOM 645 N TRP A 46 -1.602 1.792 -5.608 1.00 0.00 N ATOM 646 CA TRP A 46 -0.157 1.883 -5.437 1.00 0.00 C ATOM 647 C TRP A 46 0.491 0.506 -5.534 1.00 0.00 C ATOM 648 O TRP A 46 -0.009 -0.467 -4.970 1.00 0.00 O ATOM 649 CB TRP A 46 0.178 2.524 -4.089 1.00 0.00 C ATOM 650 CG TRP A 46 -0.048 4.005 -4.062 1.00 0.00 C ATOM 651 CD1 TRP A 46 -0.022 4.857 -5.129 1.00 0.00 C ATOM 652 CD2 TRP A 46 -0.333 4.808 -2.911 1.00 0.00 C ATOM 653 NE1 TRP A 46 -0.273 6.142 -4.711 1.00 0.00 N ATOM 654 CE2 TRP A 46 -0.468 6.138 -3.355 1.00 0.00 C ATOM 655 CE3 TRP A 46 -0.489 4.533 -1.550 1.00 0.00 C ATOM 656 CZ2 TRP A 46 -0.751 7.188 -2.485 1.00 0.00 C ATOM 657 CZ3 TRP A 46 -0.769 5.575 -0.688 1.00 0.00 C ATOM 658 CH2 TRP A 46 -0.898 6.889 -1.157 1.00 0.00 C ATOM 0 H TRP A 46 -2.047 1.058 -5.056 1.00 0.00 H new ATOM 0 HA TRP A 46 0.240 2.507 -6.237 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.428 2.057 -3.312 1.00 0.00 H new ATOM 0 HB3 TRP A 46 1.221 2.318 -3.846 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.168 4.564 -6.151 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -0.308 6.965 -5.313 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -0.392 3.523 -1.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -0.851 8.201 -2.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -0.891 5.374 0.366 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -1.118 7.682 -0.457 1.00 0.00 H new ATOM 669 N LYS A 47 1.606 0.432 -6.253 1.00 0.00 N ATOM 670 CA LYS A 47 2.324 -0.826 -6.424 1.00 0.00 C ATOM 671 C LYS A 47 3.322 -1.041 -5.291 1.00 0.00 C ATOM 672 O LYS A 47 4.430 -0.503 -5.317 1.00 0.00 O ATOM 673 CB LYS A 47 3.052 -0.843 -7.769 1.00 0.00 C ATOM 674 CG LYS A 47 3.336 -2.242 -8.290 1.00 0.00 C ATOM 675 CD LYS A 47 3.933 -2.206 -9.686 1.00 0.00 C ATOM 676 CE LYS A 47 2.865 -1.973 -10.743 1.00 0.00 C ATOM 677 NZ LYS A 47 2.125 -3.224 -11.069 1.00 0.00 N ATOM 0 H LYS A 47 2.032 1.228 -6.727 1.00 0.00 H new ATOM 0 HA LYS A 47 1.596 -1.637 -6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.453 -0.306 -8.504 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.994 -0.303 -7.670 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.022 -2.751 -7.613 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.413 -2.821 -8.303 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.681 -1.415 -9.743 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.447 -3.146 -9.887 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.163 -1.217 -10.390 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.329 -1.579 -11.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.406 -3.023 -11.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.791 -3.937 -11.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.661 -3.586 -10.212 1.00 0.00 H new ATOM 691 N CYS A 48 2.924 -1.830 -4.299 1.00 0.00 N ATOM 692 CA CYS A 48 3.785 -2.116 -3.157 1.00 0.00 C ATOM 693 C CYS A 48 4.356 -3.527 -3.246 1.00 0.00 C ATOM 694 O CYS A 48 3.860 -4.363 -4.004 1.00 0.00 O ATOM 695 CB CYS A 48 3.007 -1.949 -1.851 1.00 0.00 C ATOM 696 SG CYS A 48 2.313 -0.297 -1.611 1.00 0.00 S ATOM 0 H CYS A 48 2.011 -2.283 -4.263 1.00 0.00 H new ATOM 0 HA CYS A 48 4.613 -1.407 -3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.197 -2.678 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.668 -2.179 -1.015 1.00 0.00 H new ATOM 0 HG CYS A 48 1.534 -0.301 -0.571 1.00 0.00 H new ATOM 702 N LEU A 49 5.402 -3.787 -2.470 1.00 0.00 N ATOM 703 CA LEU A 49 6.043 -5.098 -2.462 1.00 0.00 C ATOM 704 C LEU A 49 6.035 -5.699 -1.061 1.00 0.00 C ATOM 705 O LEU A 49 6.539 -5.097 -0.112 1.00 0.00 O ATOM 706 CB LEU A 49 7.480 -4.988 -2.975 1.00 0.00 C ATOM 707 CG LEU A 49 8.290 -6.285 -2.983 1.00 0.00 C ATOM 708 CD1 LEU A 49 8.632 -6.710 -1.564 1.00 0.00 C ATOM 709 CD2 LEU A 49 7.526 -7.387 -3.703 1.00 0.00 C ATOM 0 H LEU A 49 5.825 -3.107 -1.838 1.00 0.00 H new ATOM 0 HA LEU A 49 5.478 -5.756 -3.122 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.453 -4.594 -3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.008 -4.257 -2.363 1.00 0.00 H new ATOM 0 HG LEU A 49 9.221 -6.106 -3.520 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.208 -7.635 -1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.220 -5.929 -1.082 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.713 -6.871 -1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.118 -8.302 -3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.579 -7.565 -3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.334 -7.084 -4.732 1.00 0.00 H new ATOM 721 N LEU A 50 5.463 -6.892 -0.937 1.00 0.00 N ATOM 722 CA LEU A 50 5.391 -7.577 0.349 1.00 0.00 C ATOM 723 C LEU A 50 5.524 -9.086 0.169 1.00 0.00 C ATOM 724 O LEU A 50 4.827 -9.688 -0.648 1.00 0.00 O ATOM 725 CB LEU A 50 4.073 -7.249 1.051 1.00 0.00 C ATOM 726 CG LEU A 50 3.918 -7.788 2.474 1.00 0.00 C ATOM 727 CD1 LEU A 50 4.484 -6.801 3.483 1.00 0.00 C ATOM 728 CD2 LEU A 50 2.456 -8.084 2.776 1.00 0.00 C ATOM 0 H LEU A 50 5.042 -7.405 -1.712 1.00 0.00 H new ATOM 0 HA LEU A 50 6.219 -7.229 0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.960 -6.165 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.255 -7.639 0.445 1.00 0.00 H new ATOM 0 HG LEU A 50 4.480 -8.719 2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.365 -7.201 4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.543 -6.639 3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.951 -5.854 3.404 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.365 -8.467 3.793 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.872 -7.169 2.679 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.083 -8.829 2.073 1.00 0.00 H new ATOM 740 N HIS A 51 6.422 -9.692 0.941 1.00 0.00 N ATOM 741 CA HIS A 51 6.644 -11.131 0.869 1.00 0.00 C ATOM 742 C HIS A 51 6.609 -11.615 -0.577 1.00 0.00 C ATOM 743 O HIS A 51 6.016 -12.649 -0.882 1.00 0.00 O ATOM 744 CB HIS A 51 5.590 -11.873 1.693 1.00 0.00 C ATOM 745 CG HIS A 51 5.830 -11.809 3.170 1.00 0.00 C ATOM 746 ND1 HIS A 51 6.844 -12.500 3.798 1.00 0.00 N ATOM 747 CD2 HIS A 51 5.182 -11.127 4.143 1.00 0.00 C ATOM 748 CE1 HIS A 51 6.808 -12.249 5.095 1.00 0.00 C ATOM 749 NE2 HIS A 51 5.809 -11.418 5.330 1.00 0.00 N ATOM 0 H HIS A 51 7.007 -9.208 1.623 1.00 0.00 H new ATOM 0 HA HIS A 51 7.631 -11.342 1.280 1.00 0.00 H new ATOM 0 HB2 HIS A 51 4.608 -11.453 1.474 1.00 0.00 H new ATOM 0 HB3 HIS A 51 5.567 -12.917 1.382 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.331 -10.476 4.011 1.00 0.00 H new ATOM 0 HE1 HIS A 51 7.481 -12.654 5.836 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.546 -11.052 6.245 1.00 0.00 H new ATOM 758 N GLY A 52 7.248 -10.860 -1.465 1.00 0.00 N ATOM 759 CA GLY A 52 7.277 -11.227 -2.869 1.00 0.00 C ATOM 760 C GLY A 52 5.902 -11.189 -3.506 1.00 0.00 C ATOM 761 O GLY A 52 5.498 -12.135 -4.182 1.00 0.00 O ATOM 0 H GLY A 52 7.747 -10.000 -1.237 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.941 -10.549 -3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.694 -12.229 -2.971 1.00 0.00 H new ATOM 765 N ARG A 53 5.182 -10.094 -3.290 1.00 0.00 N ATOM 766 CA ARG A 53 3.843 -9.937 -3.846 1.00 0.00 C ATOM 767 C ARG A 53 3.880 -9.107 -5.126 1.00 0.00 C ATOM 768 O ARG A 53 3.450 -9.563 -6.185 1.00 0.00 O ATOM 769 CB ARG A 53 2.916 -9.277 -2.824 1.00 0.00 C ATOM 770 CG ARG A 53 2.389 -10.238 -1.771 1.00 0.00 C ATOM 771 CD ARG A 53 1.088 -10.890 -2.213 1.00 0.00 C ATOM 772 NE ARG A 53 1.320 -12.134 -2.943 1.00 0.00 N ATOM 773 CZ ARG A 53 0.370 -13.028 -3.192 1.00 0.00 C ATOM 774 NH1 ARG A 53 -0.870 -12.817 -2.773 1.00 0.00 N ATOM 775 NH2 ARG A 53 0.659 -14.136 -3.863 1.00 0.00 N ATOM 0 H ARG A 53 5.503 -9.302 -2.734 1.00 0.00 H new ATOM 0 HA ARG A 53 3.459 -10.928 -4.087 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.452 -8.467 -2.329 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.073 -8.827 -3.348 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.135 -11.008 -1.574 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.229 -9.702 -0.835 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.469 -11.092 -1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.532 -10.197 -2.844 1.00 0.00 H new ATOM 0 HE ARG A 53 2.263 -12.326 -3.280 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.096 -11.966 -2.258 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.598 -13.505 -2.966 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.612 -14.302 -4.188 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.071 -14.822 -4.054 1.00 0.00 H new ATOM 789 N GLN A 54 4.395 -7.887 -5.019 1.00 0.00 N ATOM 790 CA GLN A 54 4.486 -6.993 -6.167 1.00 0.00 C ATOM 791 C GLN A 54 3.108 -6.736 -6.768 1.00 0.00 C ATOM 792 O GLN A 54 2.897 -6.922 -7.965 1.00 0.00 O ATOM 793 CB GLN A 54 5.415 -7.585 -7.228 1.00 0.00 C ATOM 794 CG GLN A 54 6.875 -7.208 -7.037 1.00 0.00 C ATOM 795 CD GLN A 54 7.657 -7.220 -8.336 1.00 0.00 C ATOM 796 OE1 GLN A 54 7.347 -7.982 -9.253 1.00 0.00 O ATOM 797 NE2 GLN A 54 8.676 -6.374 -8.422 1.00 0.00 N ATOM 0 H GLN A 54 4.756 -7.495 -4.149 1.00 0.00 H new ATOM 0 HA GLN A 54 4.896 -6.043 -5.824 1.00 0.00 H new ATOM 0 HB2 GLN A 54 5.324 -8.671 -7.213 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.088 -7.251 -8.213 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.934 -6.215 -6.591 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.336 -7.901 -6.334 1.00 0.00 H new ATOM 0 HE21 GLN A 54 8.897 -5.761 -7.638 1.00 0.00 H new ATOM 0 HE22 GLN A 54 9.238 -6.337 -9.272 1.00 0.00 H new ATOM 806 N GLY A 55 2.172 -6.306 -5.926 1.00 0.00 N ATOM 807 CA GLY A 55 0.825 -6.031 -6.393 1.00 0.00 C ATOM 808 C GLY A 55 0.377 -4.620 -6.069 1.00 0.00 C ATOM 809 O GLY A 55 1.064 -3.891 -5.353 1.00 0.00 O ATOM 0 H GLY A 55 2.322 -6.143 -4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.779 -6.185 -7.471 1.00 0.00 H new ATOM 0 HA3 GLY A 55 0.134 -6.742 -5.939 1.00 0.00 H new ATOM 813 N LEU A 56 -0.778 -4.232 -6.598 1.00 0.00 N ATOM 814 CA LEU A 56 -1.318 -2.897 -6.363 1.00 0.00 C ATOM 815 C LEU A 56 -2.052 -2.834 -5.028 1.00 0.00 C ATOM 816 O LEU A 56 -2.352 -3.863 -4.424 1.00 0.00 O ATOM 817 CB LEU A 56 -2.264 -2.500 -7.498 1.00 0.00 C ATOM 818 CG LEU A 56 -1.675 -2.542 -8.908 1.00 0.00 C ATOM 819 CD1 LEU A 56 -2.773 -2.399 -9.950 1.00 0.00 C ATOM 820 CD2 LEU A 56 -0.628 -1.451 -9.081 1.00 0.00 C ATOM 0 H LEU A 56 -1.359 -4.823 -7.193 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.484 -2.195 -6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.131 -3.159 -7.468 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.625 -1.489 -7.307 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.191 -3.508 -9.050 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.335 -2.431 -10.947 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.487 -3.216 -9.841 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.286 -1.448 -9.810 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.219 -1.496 -10.090 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.088 -0.476 -8.919 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.174 -1.599 -8.358 1.00 0.00 H new ATOM 832 N ALA A 57 -2.340 -1.619 -4.573 1.00 0.00 N ATOM 833 CA ALA A 57 -3.044 -1.422 -3.312 1.00 0.00 C ATOM 834 C ALA A 57 -3.841 -0.122 -3.325 1.00 0.00 C ATOM 835 O ALA A 57 -3.415 0.890 -3.882 1.00 0.00 O ATOM 836 CB ALA A 57 -2.059 -1.427 -2.152 1.00 0.00 C ATOM 0 H ALA A 57 -2.096 -0.756 -5.059 1.00 0.00 H new ATOM 0 HA ALA A 57 -3.745 -2.246 -3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -2.598 -1.279 -1.216 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -1.537 -2.383 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.336 -0.622 -2.285 1.00 0.00 H new ATOM 842 N PRO A 58 -5.027 -0.148 -2.699 1.00 0.00 N ATOM 843 CA PRO A 58 -5.909 1.021 -2.625 1.00 0.00 C ATOM 844 C PRO A 58 -5.346 2.116 -1.725 1.00 0.00 C ATOM 845 O PRO A 58 -5.321 1.975 -0.503 1.00 0.00 O ATOM 846 CB PRO A 58 -7.201 0.453 -2.033 1.00 0.00 C ATOM 847 CG PRO A 58 -6.770 -0.748 -1.265 1.00 0.00 C ATOM 848 CD PRO A 58 -5.598 -1.319 -2.014 1.00 0.00 C ATOM 0 HA PRO A 58 -6.042 1.494 -3.598 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -7.694 1.180 -1.387 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -7.912 0.188 -2.816 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -6.489 -0.480 -0.246 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -7.578 -1.475 -1.192 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -4.877 -1.781 -1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -5.909 -2.087 -2.722 1.00 0.00 H new ATOM 856 N ALA A 59 -4.897 3.206 -2.337 1.00 0.00 N ATOM 857 CA ALA A 59 -4.338 4.326 -1.591 1.00 0.00 C ATOM 858 C ALA A 59 -5.325 4.839 -0.548 1.00 0.00 C ATOM 859 O ALA A 59 -4.952 5.573 0.366 1.00 0.00 O ATOM 860 CB ALA A 59 -3.939 5.447 -2.539 1.00 0.00 C ATOM 0 H ALA A 59 -4.909 3.337 -3.348 1.00 0.00 H new ATOM 0 HA ALA A 59 -3.448 3.973 -1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -3.523 6.276 -1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -3.191 5.080 -3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -4.816 5.789 -3.088 1.00 0.00 H new ATOM 866 N ASN A 60 -6.587 4.448 -0.692 1.00 0.00 N ATOM 867 CA ASN A 60 -7.629 4.870 0.237 1.00 0.00 C ATOM 868 C ASN A 60 -7.489 4.149 1.575 1.00 0.00 C ATOM 869 O ASN A 60 -7.933 4.648 2.609 1.00 0.00 O ATOM 870 CB ASN A 60 -9.013 4.600 -0.358 1.00 0.00 C ATOM 871 CG ASN A 60 -10.134 5.022 0.570 1.00 0.00 C ATOM 872 OD1 ASN A 60 -10.341 6.212 0.812 1.00 0.00 O ATOM 873 ND2 ASN A 60 -10.865 4.047 1.097 1.00 0.00 N ATOM 0 H ASN A 60 -6.913 3.840 -1.443 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.517 5.941 0.407 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -9.109 5.133 -1.304 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.109 3.537 -0.579 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -11.633 4.270 1.730 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -10.658 3.074 0.869 1.00 0.00 H new ATOM 880 N ARG A 61 -6.869 2.974 1.545 1.00 0.00 N ATOM 881 CA ARG A 61 -6.671 2.185 2.755 1.00 0.00 C ATOM 882 C ARG A 61 -5.217 2.249 3.214 1.00 0.00 C ATOM 883 O ARG A 61 -4.814 1.537 4.135 1.00 0.00 O ATOM 884 CB ARG A 61 -7.076 0.730 2.512 1.00 0.00 C ATOM 885 CG ARG A 61 -8.483 0.574 1.957 1.00 0.00 C ATOM 886 CD ARG A 61 -9.052 -0.803 2.261 1.00 0.00 C ATOM 887 NE ARG A 61 -10.510 -0.787 2.346 1.00 0.00 N ATOM 888 CZ ARG A 61 -11.238 -1.846 2.679 1.00 0.00 C ATOM 889 NH1 ARG A 61 -10.648 -3.000 2.958 1.00 0.00 N ATOM 890 NH2 ARG A 61 -12.561 -1.752 2.734 1.00 0.00 N ATOM 0 H ARG A 61 -6.495 2.548 0.697 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.301 2.605 3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.368 0.276 1.818 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.001 0.179 3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.131 1.339 2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -8.470 0.734 0.879 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.742 -1.503 1.485 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.638 -1.167 3.202 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.995 0.086 2.138 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.632 -3.076 2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -11.210 -3.812 3.214 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -13.019 -0.866 2.520 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -13.120 -2.566 2.990 1.00 0.00 H new ATOM 904 N LEU A 62 -4.436 3.106 2.567 1.00 0.00 N ATOM 905 CA LEU A 62 -3.026 3.264 2.909 1.00 0.00 C ATOM 906 C LEU A 62 -2.797 4.550 3.697 1.00 0.00 C ATOM 907 O LEU A 62 -3.581 5.494 3.603 1.00 0.00 O ATOM 908 CB LEU A 62 -2.171 3.271 1.640 1.00 0.00 C ATOM 909 CG LEU A 62 -1.790 1.901 1.080 1.00 0.00 C ATOM 910 CD1 LEU A 62 -1.100 1.062 2.145 1.00 0.00 C ATOM 911 CD2 LEU A 62 -3.020 1.181 0.546 1.00 0.00 C ATOM 0 H LEU A 62 -4.754 3.702 1.803 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.732 2.420 3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.708 3.821 0.867 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.255 3.824 1.846 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.094 2.049 0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.836 0.090 1.728 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.196 1.571 2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.773 0.923 2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.729 0.207 0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.741 1.045 1.352 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.472 1.774 -0.249 1.00 0.00 H new ATOM 923 N GLN A 63 -1.717 4.579 4.471 1.00 0.00 N ATOM 924 CA GLN A 63 -1.385 5.750 5.274 1.00 0.00 C ATOM 925 C GLN A 63 0.060 6.179 5.039 1.00 0.00 C ATOM 926 O GLN A 63 0.989 5.603 5.606 1.00 0.00 O ATOM 927 CB GLN A 63 -1.607 5.456 6.758 1.00 0.00 C ATOM 928 CG GLN A 63 -1.131 6.570 7.677 1.00 0.00 C ATOM 929 CD GLN A 63 -1.708 6.461 9.075 1.00 0.00 C ATOM 930 OE1 GLN A 63 -2.903 6.224 9.249 1.00 0.00 O ATOM 931 NE2 GLN A 63 -0.858 6.633 10.081 1.00 0.00 N ATOM 0 H GLN A 63 -1.058 3.806 4.559 1.00 0.00 H new ATOM 0 HA GLN A 63 -2.041 6.566 4.970 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -2.669 5.283 6.931 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -1.087 4.534 7.019 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -0.043 6.548 7.735 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -1.408 7.533 7.248 1.00 0.00 H new ATOM 0 HE21 GLN A 63 0.125 6.828 9.891 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -1.188 6.570 11.044 1.00 0.00 H new ATOM 940 N ILE A 64 0.241 7.193 4.199 1.00 0.00 N ATOM 941 CA ILE A 64 1.573 7.699 3.890 1.00 0.00 C ATOM 942 C ILE A 64 2.279 8.193 5.148 1.00 0.00 C ATOM 943 O ILE A 64 1.749 9.026 5.885 1.00 0.00 O ATOM 944 CB ILE A 64 1.515 8.846 2.864 1.00 0.00 C ATOM 945 CG1 ILE A 64 0.859 8.367 1.567 1.00 0.00 C ATOM 946 CG2 ILE A 64 2.912 9.383 2.590 1.00 0.00 C ATOM 947 CD1 ILE A 64 1.510 7.135 0.980 1.00 0.00 C ATOM 0 H ILE A 64 -0.517 7.680 3.721 1.00 0.00 H new ATOM 0 HA ILE A 64 2.135 6.868 3.463 1.00 0.00 H new ATOM 0 HB ILE A 64 0.911 9.653 3.278 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -0.193 8.156 1.758 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.895 9.172 0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.854 10.193 1.863 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.346 9.758 3.517 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.538 8.583 2.193 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.993 6.853 0.063 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.556 7.347 0.757 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.451 6.316 1.697 1.00 0.00 H new ATOM 959 N LEU A 65 3.479 7.675 5.388 1.00 0.00 N ATOM 960 CA LEU A 65 4.260 8.065 6.557 1.00 0.00 C ATOM 961 C LEU A 65 5.363 9.046 6.172 1.00 0.00 C ATOM 962 O LEU A 65 6.441 8.643 5.736 1.00 0.00 O ATOM 963 CB LEU A 65 4.870 6.829 7.221 1.00 0.00 C ATOM 964 CG LEU A 65 3.892 5.713 7.589 1.00 0.00 C ATOM 965 CD1 LEU A 65 4.642 4.431 7.915 1.00 0.00 C ATOM 966 CD2 LEU A 65 3.017 6.135 8.761 1.00 0.00 C ATOM 0 H LEU A 65 3.932 6.985 4.789 1.00 0.00 H new ATOM 0 HA LEU A 65 3.592 8.558 7.263 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.625 6.417 6.551 1.00 0.00 H new ATOM 0 HB3 LEU A 65 5.386 7.146 8.127 1.00 0.00 H new ATOM 0 HG LEU A 65 3.248 5.524 6.731 1.00 0.00 H new ATOM 0 HD11 LEU A 65 3.929 3.648 8.175 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.224 4.119 7.047 1.00 0.00 H new ATOM 0 HD13 LEU A 65 5.312 4.605 8.757 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.327 5.328 9.009 1.00 0.00 H new ATOM 0 HD22 LEU A 65 3.646 6.353 9.624 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.451 7.026 8.490 1.00 0.00 H new