USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 373 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 20 THR OG1 : rot -87:sc= 0.955 USER MOD Set 1.2: A 27 CYS SG : rot 120:sc= -0.0985 USER MOD Set 2.1: A 10 LYS NZ :NH3+ 179:sc=-0.00183 (180deg=-0.00398) USER MOD Set 2.2: A 14 MET CE :methyl -134:sc= 0 (180deg=-0.0102) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.402 K(o=-0.4,f=-1.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.0152 (180deg=-0.203) USER MOD Single : A 33 THR OG1 : rot -156:sc= 0.0173 USER MOD Single : A 34 CYS SG : rot -60:sc= -3.88 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -1.36 K(o=-1.4,f=-2.7!) USER MOD Single : A 46 HIS : no HD1:sc= -2.94! C(o=-2.9!,f=-7.6!) USER MOD Single : A 47 LYS NZ :NH3+ -129:sc= -0.27 (180deg=-1.05) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 51 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.019) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 8.213 9.578 2.176 1.00 0.00 N ATOM 89 CA LYS A 10 7.185 10.203 3.001 1.00 0.00 C ATOM 90 C LYS A 10 6.166 10.938 2.136 1.00 0.00 C ATOM 91 O LYS A 10 5.006 11.085 2.518 1.00 0.00 O ATOM 92 CB LYS A 10 7.823 11.176 3.995 1.00 0.00 C ATOM 93 CG LYS A 10 6.872 12.256 4.484 1.00 0.00 C ATOM 94 CD LYS A 10 6.906 13.479 3.582 1.00 0.00 C ATOM 95 CE LYS A 10 5.591 14.242 3.628 1.00 0.00 C ATOM 96 NZ LYS A 10 5.319 14.796 4.982 1.00 0.00 N ATOM 0 HA LYS A 10 6.668 9.417 3.552 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.194 10.615 4.853 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.686 11.649 3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.858 11.859 4.522 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.140 12.545 5.500 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.720 14.136 3.888 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.114 13.171 2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.617 15.054 2.902 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.776 13.579 3.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.423 15.323 4.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.252 14.018 5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.092 15.435 5.257 1.00 0.00 H new ATOM 110 N GLU A 11 6.609 11.397 0.969 1.00 0.00 N ATOM 111 CA GLU A 11 5.733 12.116 0.050 1.00 0.00 C ATOM 112 C GLU A 11 4.759 11.161 -0.632 1.00 0.00 C ATOM 113 O GLU A 11 3.543 11.280 -0.476 1.00 0.00 O ATOM 114 CB GLU A 11 6.561 12.857 -1.003 1.00 0.00 C ATOM 115 CG GLU A 11 5.751 13.841 -1.831 1.00 0.00 C ATOM 116 CD GLU A 11 6.625 14.805 -2.610 1.00 0.00 C ATOM 117 OE1 GLU A 11 7.491 14.332 -3.376 1.00 0.00 O ATOM 118 OE2 GLU A 11 6.443 16.030 -2.453 1.00 0.00 O ATOM 0 H GLU A 11 7.567 11.284 0.638 1.00 0.00 H new ATOM 0 HA GLU A 11 5.159 12.841 0.627 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.370 13.392 -0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.023 12.128 -1.669 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.116 13.290 -2.525 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.090 14.406 -1.174 1.00 0.00 H new ATOM 125 N LEU A 12 5.300 10.214 -1.390 1.00 0.00 N ATOM 126 CA LEU A 12 4.480 9.237 -2.098 1.00 0.00 C ATOM 127 C LEU A 12 3.511 8.546 -1.143 1.00 0.00 C ATOM 128 O LEU A 12 2.404 8.168 -1.531 1.00 0.00 O ATOM 129 CB LEU A 12 5.367 8.197 -2.783 1.00 0.00 C ATOM 130 CG LEU A 12 5.906 8.579 -4.162 1.00 0.00 C ATOM 131 CD1 LEU A 12 6.840 9.775 -4.058 1.00 0.00 C ATOM 132 CD2 LEU A 12 6.620 7.397 -4.802 1.00 0.00 C ATOM 0 H LEU A 12 6.304 10.102 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 12 3.901 9.766 -2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.214 7.984 -2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.799 7.272 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 12 5.064 8.856 -4.796 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.214 10.032 -5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.298 10.625 -3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.679 9.526 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.997 7.687 -5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.453 7.089 -4.170 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.922 6.567 -4.913 1.00 0.00 H new ATOM 144 N LEU A 13 3.933 8.386 0.106 1.00 0.00 N ATOM 145 CA LEU A 13 3.102 7.742 1.118 1.00 0.00 C ATOM 146 C LEU A 13 1.867 8.584 1.424 1.00 0.00 C ATOM 147 O LEU A 13 0.848 8.066 1.878 1.00 0.00 O ATOM 148 CB LEU A 13 3.907 7.513 2.397 1.00 0.00 C ATOM 149 CG LEU A 13 3.095 7.221 3.659 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.756 5.741 3.746 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.854 7.671 4.899 1.00 0.00 C ATOM 0 H LEU A 13 4.846 8.693 0.443 1.00 0.00 H new ATOM 0 HA LEU A 13 2.775 6.779 0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.590 6.681 2.228 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.520 8.396 2.580 1.00 0.00 H new ATOM 0 HG LEU A 13 2.163 7.783 3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.178 5.553 4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.170 5.450 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.677 5.158 3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.260 7.455 5.787 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.803 7.138 4.958 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.043 8.743 4.841 1.00 0.00 H new ATOM 163 N MET A 14 1.967 9.885 1.172 1.00 0.00 N ATOM 164 CA MET A 14 0.857 10.798 1.418 1.00 0.00 C ATOM 165 C MET A 14 -0.178 10.710 0.301 1.00 0.00 C ATOM 166 O MET A 14 -1.359 10.986 0.511 1.00 0.00 O ATOM 167 CB MET A 14 1.368 12.235 1.543 1.00 0.00 C ATOM 168 CG MET A 14 2.217 12.472 2.781 1.00 0.00 C ATOM 169 SD MET A 14 1.236 12.960 4.213 1.00 0.00 S ATOM 170 CE MET A 14 2.516 13.161 5.449 1.00 0.00 C ATOM 0 H MET A 14 2.805 10.330 0.798 1.00 0.00 H new ATOM 0 HA MET A 14 0.381 10.506 2.354 1.00 0.00 H new ATOM 0 HB2 MET A 14 1.954 12.482 0.658 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.516 12.915 1.561 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.770 11.563 3.017 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.953 13.247 2.569 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.209 12.673 6.374 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.441 12.710 5.091 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.678 14.223 5.636 1.00 0.00 H new ATOM 180 N LYS A 15 0.273 10.324 -0.888 1.00 0.00 N ATOM 181 CA LYS A 15 -0.613 10.198 -2.039 1.00 0.00 C ATOM 182 C LYS A 15 -1.282 8.827 -2.064 1.00 0.00 C ATOM 183 O LYS A 15 -2.496 8.721 -2.243 1.00 0.00 O ATOM 184 CB LYS A 15 0.168 10.420 -3.337 1.00 0.00 C ATOM 185 CG LYS A 15 0.280 11.880 -3.737 1.00 0.00 C ATOM 186 CD LYS A 15 1.288 12.076 -4.858 1.00 0.00 C ATOM 187 CE LYS A 15 0.800 11.457 -6.159 1.00 0.00 C ATOM 188 NZ LYS A 15 -0.093 12.381 -6.912 1.00 0.00 N ATOM 0 H LYS A 15 1.248 10.093 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.388 10.959 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.170 10.005 -3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.317 9.868 -4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.696 12.247 -4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.577 12.473 -2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.468 13.141 -5.005 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.241 11.628 -4.575 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.656 11.194 -6.780 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.266 10.532 -5.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.404 11.923 -7.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.923 12.613 -6.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.424 13.254 -7.141 1.00 0.00 H new ATOM 202 N LEU A 16 -0.484 7.782 -1.881 1.00 0.00 N ATOM 203 CA LEU A 16 -0.999 6.417 -1.880 1.00 0.00 C ATOM 204 C LEU A 16 -2.164 6.275 -0.906 1.00 0.00 C ATOM 205 O LEU A 16 -3.040 5.430 -1.090 1.00 0.00 O ATOM 206 CB LEU A 16 0.112 5.432 -1.511 1.00 0.00 C ATOM 207 CG LEU A 16 -0.261 3.949 -1.564 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.346 3.471 -3.005 1.00 0.00 C ATOM 209 CD2 LEU A 16 0.747 3.118 -0.783 1.00 0.00 C ATOM 0 H LEU A 16 0.522 7.853 -1.731 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.359 6.190 -2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.955 5.598 -2.182 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.456 5.664 -0.503 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.241 3.824 -1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.612 2.414 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.106 4.046 -3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.619 3.610 -3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.466 2.066 -0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.739 3.249 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.758 3.443 0.257 1.00 0.00 H new ATOM 221 N ARG A 17 -2.168 7.108 0.129 1.00 0.00 N ATOM 222 CA ARG A 17 -3.226 7.076 1.132 1.00 0.00 C ATOM 223 C ARG A 17 -4.551 7.545 0.539 1.00 0.00 C ATOM 224 O ARG A 17 -5.600 6.952 0.791 1.00 0.00 O ATOM 225 CB ARG A 17 -2.851 7.954 2.328 1.00 0.00 C ATOM 226 CG ARG A 17 -4.008 8.214 3.279 1.00 0.00 C ATOM 227 CD ARG A 17 -4.257 7.023 4.191 1.00 0.00 C ATOM 228 NE ARG A 17 -5.481 7.180 4.973 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.565 7.934 6.063 1.00 0.00 C ATOM 230 NH1 ARG A 17 -4.503 8.598 6.498 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.714 8.026 6.721 1.00 0.00 N ATOM 0 H ARG A 17 -1.450 7.814 0.295 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.342 6.046 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.040 7.477 2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.471 8.908 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.794 9.097 3.882 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.910 8.430 2.706 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.323 6.115 3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.409 6.899 4.865 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.317 6.683 4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.618 8.531 5.995 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.571 9.176 7.336 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.534 7.517 6.390 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.777 8.605 7.558 1.00 0.00 H new ATOM 245 N ARG A 18 -4.495 8.614 -0.249 1.00 0.00 N ATOM 246 CA ARG A 18 -5.691 9.164 -0.876 1.00 0.00 C ATOM 247 C ARG A 18 -6.114 8.319 -2.075 1.00 0.00 C ATOM 248 O ARG A 18 -7.292 8.269 -2.428 1.00 0.00 O ATOM 249 CB ARG A 18 -5.444 10.607 -1.318 1.00 0.00 C ATOM 250 CG ARG A 18 -4.184 10.782 -2.150 1.00 0.00 C ATOM 251 CD ARG A 18 -4.105 12.175 -2.756 1.00 0.00 C ATOM 252 NE ARG A 18 -3.901 13.203 -1.740 1.00 0.00 N ATOM 253 CZ ARG A 18 -4.250 14.475 -1.901 1.00 0.00 C ATOM 254 NH1 ARG A 18 -4.816 14.872 -3.032 1.00 0.00 N ATOM 255 NH2 ARG A 18 -4.031 15.352 -0.930 1.00 0.00 N ATOM 0 H ARG A 18 -3.635 9.116 -0.468 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.495 9.149 -0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.301 10.953 -1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.377 11.242 -0.435 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.308 10.605 -1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.165 10.037 -2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.288 12.211 -3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.024 12.384 -3.304 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.467 12.930 -0.858 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.985 14.201 -3.781 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.083 15.849 -3.153 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.594 15.050 -0.059 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.299 16.328 -1.054 1.00 0.00 H new ATOM 269 N LYS A 19 -5.144 7.657 -2.697 1.00 0.00 N ATOM 270 CA LYS A 19 -5.414 6.814 -3.855 1.00 0.00 C ATOM 271 C LYS A 19 -6.092 5.514 -3.435 1.00 0.00 C ATOM 272 O LYS A 19 -7.090 5.102 -4.028 1.00 0.00 O ATOM 273 CB LYS A 19 -4.113 6.506 -4.601 1.00 0.00 C ATOM 274 CG LYS A 19 -3.642 7.638 -5.496 1.00 0.00 C ATOM 275 CD LYS A 19 -2.751 7.130 -6.617 1.00 0.00 C ATOM 276 CE LYS A 19 -1.756 8.190 -7.063 1.00 0.00 C ATOM 277 NZ LYS A 19 -1.147 7.860 -8.381 1.00 0.00 N ATOM 0 H LYS A 19 -4.163 7.688 -2.418 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.087 7.356 -4.519 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.332 6.280 -3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.254 5.611 -5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.505 8.151 -5.920 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.097 8.371 -4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.213 6.243 -6.282 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.367 6.828 -7.464 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.258 9.155 -7.127 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.970 8.288 -6.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.475 8.607 -8.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.646 6.951 -8.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.894 7.791 -9.101 1.00 0.00 H new ATOM 291 N THR A 20 -5.545 4.871 -2.408 1.00 0.00 N ATOM 292 CA THR A 20 -6.098 3.618 -1.909 1.00 0.00 C ATOM 293 C THR A 20 -7.063 3.864 -0.755 1.00 0.00 C ATOM 294 O THR A 20 -8.223 3.456 -0.805 1.00 0.00 O ATOM 295 CB THR A 20 -4.986 2.662 -1.438 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.251 3.256 -0.362 1.00 0.00 O ATOM 297 CG2 THR A 20 -4.040 2.328 -2.581 1.00 0.00 C ATOM 0 H THR A 20 -4.719 5.197 -1.906 1.00 0.00 H new ATOM 0 HA THR A 20 -6.636 3.158 -2.737 1.00 0.00 H new ATOM 0 HB THR A 20 -5.453 1.740 -1.092 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.530 3.812 -0.726 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.263 1.652 -2.224 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.597 1.849 -3.386 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.581 3.244 -2.953 1.00 0.00 H new ATOM 305 N GLY A 21 -6.577 4.535 0.285 1.00 0.00 N ATOM 306 CA GLY A 21 -7.411 4.824 1.437 1.00 0.00 C ATOM 307 C GLY A 21 -6.988 4.047 2.668 1.00 0.00 C ATOM 308 O GLY A 21 -7.331 4.417 3.792 1.00 0.00 O ATOM 0 H GLY A 21 -5.621 4.884 0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.370 5.892 1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.448 4.587 1.200 1.00 0.00 H new ATOM 312 N TYR A 22 -6.243 2.968 2.458 1.00 0.00 N ATOM 313 CA TYR A 22 -5.777 2.134 3.559 1.00 0.00 C ATOM 314 C TYR A 22 -4.977 2.957 4.564 1.00 0.00 C ATOM 315 O TYR A 22 -4.369 3.968 4.212 1.00 0.00 O ATOM 316 CB TYR A 22 -4.921 0.984 3.029 1.00 0.00 C ATOM 317 CG TYR A 22 -5.703 -0.036 2.232 1.00 0.00 C ATOM 318 CD1 TYR A 22 -6.650 -0.848 2.844 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.495 -0.186 0.866 1.00 0.00 C ATOM 320 CE1 TYR A 22 -7.366 -1.781 2.120 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.208 -1.116 0.134 1.00 0.00 C ATOM 322 CZ TYR A 22 -7.142 -1.911 0.765 1.00 0.00 C ATOM 323 OH TYR A 22 -7.854 -2.839 0.040 1.00 0.00 O ATOM 0 H TYR A 22 -5.949 2.650 1.535 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.651 1.724 4.065 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.128 1.392 2.402 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.439 0.484 3.869 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.829 -0.748 3.904 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.764 0.434 0.369 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.097 -2.405 2.612 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.035 -1.220 -0.927 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.577 -2.802 -0.899 1.00 0.00 H new ATOM 333 N SER A 23 -4.983 2.516 5.818 1.00 0.00 N ATOM 334 CA SER A 23 -4.260 3.213 6.877 1.00 0.00 C ATOM 335 C SER A 23 -2.935 3.763 6.359 1.00 0.00 C ATOM 336 O SER A 23 -2.387 3.268 5.374 1.00 0.00 O ATOM 337 CB SER A 23 -4.009 2.271 8.056 1.00 0.00 C ATOM 338 OG SER A 23 -5.206 2.017 8.770 1.00 0.00 O ATOM 0 H SER A 23 -5.480 1.680 6.126 1.00 0.00 H new ATOM 0 HA SER A 23 -4.873 4.049 7.213 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.592 1.332 7.693 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.269 2.710 8.725 1.00 0.00 H new ATOM 0 HG SER A 23 -5.019 1.411 9.517 1.00 0.00 H new ATOM 344 N PHE A 24 -2.425 4.790 7.030 1.00 0.00 N ATOM 345 CA PHE A 24 -1.164 5.410 6.638 1.00 0.00 C ATOM 346 C PHE A 24 -0.014 4.412 6.739 1.00 0.00 C ATOM 347 O PHE A 24 0.800 4.292 5.823 1.00 0.00 O ATOM 348 CB PHE A 24 -0.876 6.629 7.517 1.00 0.00 C ATOM 349 CG PHE A 24 -0.083 7.697 6.819 1.00 0.00 C ATOM 350 CD1 PHE A 24 -0.552 8.273 5.650 1.00 0.00 C ATOM 351 CD2 PHE A 24 1.130 8.124 7.333 1.00 0.00 C ATOM 352 CE1 PHE A 24 0.176 9.255 5.005 1.00 0.00 C ATOM 353 CE2 PHE A 24 1.863 9.107 6.693 1.00 0.00 C ATOM 354 CZ PHE A 24 1.384 9.673 5.528 1.00 0.00 C ATOM 0 H PHE A 24 -2.865 5.211 7.848 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.252 5.732 5.600 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.821 7.053 7.857 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.333 6.306 8.405 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.497 7.951 5.238 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.508 7.684 8.244 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.199 9.695 4.093 1.00 0.00 H new ATOM 0 HE2 PHE A 24 2.808 9.431 7.103 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.953 10.442 5.026 1.00 0.00 H new ATOM 364 N VAL A 25 0.047 3.699 7.859 1.00 0.00 N ATOM 365 CA VAL A 25 1.096 2.712 8.080 1.00 0.00 C ATOM 366 C VAL A 25 1.080 1.640 6.996 1.00 0.00 C ATOM 367 O VAL A 25 2.126 1.249 6.480 1.00 0.00 O ATOM 368 CB VAL A 25 0.950 2.036 9.457 1.00 0.00 C ATOM 369 CG1 VAL A 25 2.003 0.953 9.635 1.00 0.00 C ATOM 370 CG2 VAL A 25 1.043 3.070 10.569 1.00 0.00 C ATOM 0 H VAL A 25 -0.618 3.787 8.627 1.00 0.00 H new ATOM 0 HA VAL A 25 2.045 3.246 8.044 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.032 1.566 9.510 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.884 0.487 10.613 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.884 0.199 8.857 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.996 1.396 9.563 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.938 2.576 11.535 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.010 3.570 10.521 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.248 3.806 10.449 1.00 0.00 H new ATOM 380 N ASN A 26 -0.115 1.168 6.656 1.00 0.00 N ATOM 381 CA ASN A 26 -0.268 0.141 5.633 1.00 0.00 C ATOM 382 C ASN A 26 0.427 0.553 4.339 1.00 0.00 C ATOM 383 O ASN A 26 1.296 -0.159 3.834 1.00 0.00 O ATOM 384 CB ASN A 26 -1.751 -0.125 5.365 1.00 0.00 C ATOM 385 CG ASN A 26 -2.439 -0.798 6.538 1.00 0.00 C ATOM 386 OD1 ASN A 26 -1.806 -1.109 7.547 1.00 0.00 O ATOM 387 ND2 ASN A 26 -3.740 -1.026 6.408 1.00 0.00 N ATOM 0 H ASN A 26 -0.991 1.481 7.074 1.00 0.00 H new ATOM 0 HA ASN A 26 0.198 -0.773 6.000 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.252 0.817 5.145 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.851 -0.753 4.480 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.257 -1.477 7.163 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.223 -0.751 5.553 1.00 0.00 H new ATOM 394 N CYS A 27 0.040 1.708 3.808 1.00 0.00 N ATOM 395 CA CYS A 27 0.626 2.216 2.573 1.00 0.00 C ATOM 396 C CYS A 27 2.150 2.170 2.635 1.00 0.00 C ATOM 397 O CYS A 27 2.809 1.753 1.682 1.00 0.00 O ATOM 398 CB CYS A 27 0.157 3.649 2.313 1.00 0.00 C ATOM 399 SG CYS A 27 -1.584 3.782 1.845 1.00 0.00 S ATOM 0 H CYS A 27 -0.677 2.310 4.213 1.00 0.00 H new ATOM 0 HA CYS A 27 0.294 1.579 1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.327 4.244 3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.769 4.082 1.522 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.212 4.519 2.713 1.00 0.00 H new ATOM 405 N LYS A 28 2.704 2.604 3.762 1.00 0.00 N ATOM 406 CA LYS A 28 4.150 2.614 3.949 1.00 0.00 C ATOM 407 C LYS A 28 4.743 1.234 3.680 1.00 0.00 C ATOM 408 O LYS A 28 5.598 1.073 2.810 1.00 0.00 O ATOM 409 CB LYS A 28 4.498 3.061 5.371 1.00 0.00 C ATOM 410 CG LYS A 28 5.846 3.753 5.478 1.00 0.00 C ATOM 411 CD LYS A 28 6.089 4.285 6.880 1.00 0.00 C ATOM 412 CE LYS A 28 6.308 3.156 7.876 1.00 0.00 C ATOM 413 NZ LYS A 28 6.754 3.664 9.202 1.00 0.00 N ATOM 0 H LYS A 28 2.173 2.954 4.560 1.00 0.00 H new ATOM 0 HA LYS A 28 4.578 3.320 3.237 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.722 3.737 5.730 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.492 2.191 6.028 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.638 3.053 5.211 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.892 4.574 4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.959 4.941 6.875 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.237 4.888 7.194 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.382 2.593 7.996 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.053 2.465 7.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.892 2.864 9.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.650 4.180 9.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.032 4.304 9.589 1.00 0.00 H new ATOM 427 N LYS A 29 4.281 0.240 4.432 1.00 0.00 N ATOM 428 CA LYS A 29 4.763 -1.127 4.274 1.00 0.00 C ATOM 429 C LYS A 29 4.702 -1.559 2.812 1.00 0.00 C ATOM 430 O LYS A 29 5.588 -2.261 2.325 1.00 0.00 O ATOM 431 CB LYS A 29 3.936 -2.084 5.135 1.00 0.00 C ATOM 432 CG LYS A 29 4.704 -3.314 5.586 1.00 0.00 C ATOM 433 CD LYS A 29 3.941 -4.090 6.646 1.00 0.00 C ATOM 434 CE LYS A 29 4.806 -5.169 7.279 1.00 0.00 C ATOM 435 NZ LYS A 29 5.894 -4.588 8.114 1.00 0.00 N ATOM 0 H LYS A 29 3.573 0.356 5.157 1.00 0.00 H new ATOM 0 HA LYS A 29 5.802 -1.160 4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.575 -1.549 6.013 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.058 -2.400 4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.895 -3.959 4.729 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.674 -3.014 5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.590 -3.405 7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.058 -4.546 6.199 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.184 -5.819 7.894 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.241 -5.791 6.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.275 -5.320 8.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.653 -4.234 7.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.515 -3.803 8.681 1.00 0.00 H new ATOM 449 N ALA A 30 3.651 -1.135 2.118 1.00 0.00 N ATOM 450 CA ALA A 30 3.477 -1.476 0.711 1.00 0.00 C ATOM 451 C ALA A 30 4.545 -0.813 -0.151 1.00 0.00 C ATOM 452 O ALA A 30 5.107 -1.437 -1.051 1.00 0.00 O ATOM 453 CB ALA A 30 2.088 -1.071 0.238 1.00 0.00 C ATOM 0 H ALA A 30 2.907 -0.555 2.507 1.00 0.00 H new ATOM 0 HA ALA A 30 3.584 -2.556 0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.972 -1.331 -0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.336 -1.596 0.827 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.961 0.004 0.362 1.00 0.00 H new ATOM 459 N LEU A 31 4.822 0.456 0.130 1.00 0.00 N ATOM 460 CA LEU A 31 5.823 1.205 -0.621 1.00 0.00 C ATOM 461 C LEU A 31 7.214 0.614 -0.413 1.00 0.00 C ATOM 462 O LEU A 31 8.051 0.642 -1.315 1.00 0.00 O ATOM 463 CB LEU A 31 5.813 2.675 -0.197 1.00 0.00 C ATOM 464 CG LEU A 31 4.768 3.562 -0.876 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.679 4.910 -0.178 1.00 0.00 C ATOM 466 CD2 LEU A 31 5.099 3.743 -2.350 1.00 0.00 C ATOM 0 H LEU A 31 4.367 0.987 0.872 1.00 0.00 H new ATOM 0 HA LEU A 31 5.573 1.137 -1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.654 2.721 0.880 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.800 3.096 -0.392 1.00 0.00 H new ATOM 0 HG LEU A 31 3.798 3.072 -0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.931 5.528 -0.674 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.395 4.762 0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.648 5.407 -0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.345 4.377 -2.817 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.078 4.212 -2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.111 2.771 -2.842 1.00 0.00 H new ATOM 478 N GLU A 32 7.452 0.078 0.780 1.00 0.00 N ATOM 479 CA GLU A 32 8.741 -0.521 1.105 1.00 0.00 C ATOM 480 C GLU A 32 8.871 -1.906 0.477 1.00 0.00 C ATOM 481 O GLU A 32 9.850 -2.201 -0.209 1.00 0.00 O ATOM 482 CB GLU A 32 8.916 -0.618 2.622 1.00 0.00 C ATOM 483 CG GLU A 32 9.441 0.658 3.257 1.00 0.00 C ATOM 484 CD GLU A 32 9.932 0.445 4.675 1.00 0.00 C ATOM 485 OE1 GLU A 32 10.786 -0.443 4.881 1.00 0.00 O ATOM 486 OE2 GLU A 32 9.462 1.166 5.580 1.00 0.00 O ATOM 0 H GLU A 32 6.769 0.046 1.537 1.00 0.00 H new ATOM 0 HA GLU A 32 9.523 0.119 0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.957 -0.871 3.074 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.601 -1.435 2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 32 10.256 1.053 2.650 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.652 1.410 3.259 1.00 0.00 H new ATOM 493 N THR A 33 7.875 -2.754 0.717 1.00 0.00 N ATOM 494 CA THR A 33 7.877 -4.108 0.178 1.00 0.00 C ATOM 495 C THR A 33 7.949 -4.093 -1.345 1.00 0.00 C ATOM 496 O THR A 33 8.665 -4.892 -1.950 1.00 0.00 O ATOM 497 CB THR A 33 6.623 -4.888 0.614 1.00 0.00 C ATOM 498 OG1 THR A 33 6.900 -6.293 0.624 1.00 0.00 O ATOM 499 CG2 THR A 33 5.456 -4.603 -0.318 1.00 0.00 C ATOM 0 H THR A 33 7.057 -2.526 1.281 1.00 0.00 H new ATOM 0 HA THR A 33 8.761 -4.606 0.576 1.00 0.00 H new ATOM 0 HB THR A 33 6.352 -4.564 1.619 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.063 -6.792 0.517 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.582 -5.165 0.011 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.229 -3.537 -0.301 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.719 -4.902 -1.333 1.00 0.00 H new ATOM 507 N CYS A 34 7.203 -3.181 -1.958 1.00 0.00 N ATOM 508 CA CYS A 34 7.182 -3.062 -3.412 1.00 0.00 C ATOM 509 C CYS A 34 8.469 -2.426 -3.925 1.00 0.00 C ATOM 510 O CYS A 34 9.238 -3.054 -4.651 1.00 0.00 O ATOM 511 CB CYS A 34 5.976 -2.235 -3.859 1.00 0.00 C ATOM 512 SG CYS A 34 4.426 -3.163 -3.922 1.00 0.00 S ATOM 0 H CYS A 34 6.605 -2.513 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 34 7.102 -4.064 -3.833 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.855 -1.392 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.179 -1.821 -4.847 1.00 0.00 H new ATOM 0 HG CYS A 34 4.544 -4.148 -4.762 1.00 0.00 H new ATOM 518 N GLY A 35 8.697 -1.173 -3.542 1.00 0.00 N ATOM 519 CA GLY A 35 9.892 -0.471 -3.973 1.00 0.00 C ATOM 520 C GLY A 35 9.589 0.915 -4.507 1.00 0.00 C ATOM 521 O GLY A 35 9.907 1.229 -5.653 1.00 0.00 O ATOM 0 H GLY A 35 8.075 -0.632 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.585 -0.391 -3.135 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.393 -1.053 -4.746 1.00 0.00 H new ATOM 525 N GLY A 36 8.970 1.746 -3.675 1.00 0.00 N ATOM 526 CA GLY A 36 8.633 3.096 -4.088 1.00 0.00 C ATOM 527 C GLY A 36 7.946 3.133 -5.439 1.00 0.00 C ATOM 528 O GLY A 36 8.291 3.948 -6.296 1.00 0.00 O ATOM 0 H GLY A 36 8.696 1.509 -2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.983 3.550 -3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.541 3.698 -4.129 1.00 0.00 H new ATOM 532 N ASP A 37 6.974 2.249 -5.632 1.00 0.00 N ATOM 533 CA ASP A 37 6.238 2.183 -6.889 1.00 0.00 C ATOM 534 C ASP A 37 4.735 2.265 -6.644 1.00 0.00 C ATOM 535 O ASP A 37 4.049 1.244 -6.575 1.00 0.00 O ATOM 536 CB ASP A 37 6.576 0.892 -7.636 1.00 0.00 C ATOM 537 CG ASP A 37 7.773 1.049 -8.552 1.00 0.00 C ATOM 538 OD1 ASP A 37 8.004 2.176 -9.040 1.00 0.00 O ATOM 539 OD2 ASP A 37 8.480 0.046 -8.781 1.00 0.00 O ATOM 0 H ASP A 37 6.677 1.568 -4.934 1.00 0.00 H new ATOM 0 HA ASP A 37 6.535 3.035 -7.500 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.776 0.100 -6.914 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.712 0.578 -8.222 1.00 0.00 H new ATOM 544 N LEU A 38 4.228 3.486 -6.511 1.00 0.00 N ATOM 545 CA LEU A 38 2.805 3.702 -6.272 1.00 0.00 C ATOM 546 C LEU A 38 1.966 2.647 -6.986 1.00 0.00 C ATOM 547 O LEU A 38 1.046 2.071 -6.406 1.00 0.00 O ATOM 548 CB LEU A 38 2.395 5.099 -6.740 1.00 0.00 C ATOM 549 CG LEU A 38 2.912 6.267 -5.899 1.00 0.00 C ATOM 550 CD1 LEU A 38 1.991 7.470 -6.033 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.045 5.856 -4.440 1.00 0.00 C ATOM 0 H LEU A 38 4.781 4.341 -6.565 1.00 0.00 H new ATOM 0 HA LEU A 38 2.625 3.618 -5.200 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.742 5.234 -7.765 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.306 5.148 -6.763 1.00 0.00 H new ATOM 0 HG LEU A 38 3.898 6.547 -6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.375 8.291 -5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.946 7.779 -7.077 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.991 7.203 -5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.414 6.699 -3.857 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.071 5.549 -4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.745 5.025 -4.359 1.00 0.00 H new ATOM 563 N LYS A 39 2.291 2.397 -8.250 1.00 0.00 N ATOM 564 CA LYS A 39 1.571 1.410 -9.045 1.00 0.00 C ATOM 565 C LYS A 39 1.592 0.044 -8.365 1.00 0.00 C ATOM 566 O LYS A 39 0.543 -0.537 -8.089 1.00 0.00 O ATOM 567 CB LYS A 39 2.185 1.304 -10.443 1.00 0.00 C ATOM 568 CG LYS A 39 1.623 0.160 -11.269 1.00 0.00 C ATOM 569 CD LYS A 39 0.214 0.459 -11.751 1.00 0.00 C ATOM 570 CE LYS A 39 -0.536 -0.816 -12.108 1.00 0.00 C ATOM 571 NZ LYS A 39 -1.893 -0.528 -12.650 1.00 0.00 N ATOM 0 H LYS A 39 3.049 2.865 -8.746 1.00 0.00 H new ATOM 0 HA LYS A 39 0.535 1.737 -9.133 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.020 2.241 -10.975 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.263 1.177 -10.348 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.271 -0.023 -12.127 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.618 -0.752 -10.673 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.330 0.997 -10.975 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.257 1.113 -12.622 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.037 -1.380 -12.844 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.625 -1.445 -11.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.371 -1.422 -12.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.449 -0.012 -11.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.808 0.051 -13.510 1.00 0.00 H new ATOM 585 N GLN A 40 2.792 -0.460 -8.097 1.00 0.00 N ATOM 586 CA GLN A 40 2.948 -1.757 -7.449 1.00 0.00 C ATOM 587 C GLN A 40 2.335 -1.744 -6.052 1.00 0.00 C ATOM 588 O GLN A 40 1.539 -2.616 -5.706 1.00 0.00 O ATOM 589 CB GLN A 40 4.428 -2.135 -7.365 1.00 0.00 C ATOM 590 CG GLN A 40 5.021 -2.568 -8.696 1.00 0.00 C ATOM 591 CD GLN A 40 4.591 -3.965 -9.099 1.00 0.00 C ATOM 592 OE1 GLN A 40 3.820 -4.142 -10.043 1.00 0.00 O ATOM 593 NE2 GLN A 40 5.087 -4.967 -8.384 1.00 0.00 N ATOM 0 H GLN A 40 3.670 0.010 -8.318 1.00 0.00 H new ATOM 0 HA GLN A 40 2.424 -2.500 -8.050 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.991 -1.282 -6.986 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.548 -2.943 -6.643 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.721 -1.862 -9.470 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.109 -2.530 -8.635 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.723 -4.775 -7.610 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.832 -5.929 -8.609 1.00 0.00 H new ATOM 602 N ALA A 41 2.712 -0.750 -5.255 1.00 0.00 N ATOM 603 CA ALA A 41 2.198 -0.623 -3.897 1.00 0.00 C ATOM 604 C ALA A 41 0.758 -1.117 -3.807 1.00 0.00 C ATOM 605 O ALA A 41 0.414 -1.893 -2.915 1.00 0.00 O ATOM 606 CB ALA A 41 2.292 0.822 -3.430 1.00 0.00 C ATOM 0 H ALA A 41 3.372 -0.021 -5.526 1.00 0.00 H new ATOM 0 HA ALA A 41 2.810 -1.245 -3.244 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.905 0.902 -2.414 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.334 1.143 -3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.705 1.458 -4.093 1.00 0.00 H new ATOM 612 N GLU A 42 -0.078 -0.663 -4.735 1.00 0.00 N ATOM 613 CA GLU A 42 -1.482 -1.059 -4.758 1.00 0.00 C ATOM 614 C GLU A 42 -1.618 -2.570 -4.920 1.00 0.00 C ATOM 615 O GLU A 42 -2.366 -3.219 -4.188 1.00 0.00 O ATOM 616 CB GLU A 42 -2.218 -0.345 -5.893 1.00 0.00 C ATOM 617 CG GLU A 42 -3.579 -0.943 -6.207 1.00 0.00 C ATOM 618 CD GLU A 42 -4.536 0.068 -6.808 1.00 0.00 C ATOM 619 OE1 GLU A 42 -4.228 0.607 -7.892 1.00 0.00 O ATOM 620 OE2 GLU A 42 -5.594 0.321 -6.194 1.00 0.00 O ATOM 0 H GLU A 42 0.192 -0.021 -5.480 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.930 -0.771 -3.807 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.344 0.705 -5.629 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.601 -0.376 -6.791 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.455 -1.776 -6.899 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.013 -1.350 -5.293 1.00 0.00 H new ATOM 627 N ILE A 43 -0.890 -3.124 -5.884 1.00 0.00 N ATOM 628 CA ILE A 43 -0.929 -4.558 -6.142 1.00 0.00 C ATOM 629 C ILE A 43 -0.661 -5.353 -4.869 1.00 0.00 C ATOM 630 O ILE A 43 -1.352 -6.330 -4.579 1.00 0.00 O ATOM 631 CB ILE A 43 0.099 -4.965 -7.215 1.00 0.00 C ATOM 632 CG1 ILE A 43 -0.190 -4.239 -8.530 1.00 0.00 C ATOM 633 CG2 ILE A 43 0.081 -6.472 -7.420 1.00 0.00 C ATOM 634 CD1 ILE A 43 0.934 -4.343 -9.537 1.00 0.00 C ATOM 0 H ILE A 43 -0.266 -2.601 -6.499 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.931 -4.786 -6.505 1.00 0.00 H new ATOM 0 HB ILE A 43 1.093 -4.676 -6.874 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.100 -4.648 -8.969 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.383 -3.187 -8.320 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.812 -6.744 -8.181 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.330 -6.970 -6.483 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.912 -6.783 -7.744 1.00 0.00 H new ATOM 0 HD11 ILE A 43 0.660 -3.805 -10.445 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.840 -3.907 -9.117 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.112 -5.391 -9.776 1.00 0.00 H new ATOM 646 N TRP A 44 0.345 -4.928 -4.114 1.00 0.00 N ATOM 647 CA TRP A 44 0.703 -5.599 -2.870 1.00 0.00 C ATOM 648 C TRP A 44 -0.446 -5.543 -1.870 1.00 0.00 C ATOM 649 O TRP A 44 -0.931 -6.576 -1.406 1.00 0.00 O ATOM 650 CB TRP A 44 1.954 -4.962 -2.264 1.00 0.00 C ATOM 651 CG TRP A 44 2.478 -5.699 -1.069 1.00 0.00 C ATOM 652 CD1 TRP A 44 3.396 -6.710 -1.067 1.00 0.00 C ATOM 653 CD2 TRP A 44 2.112 -5.485 0.299 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.623 -7.137 0.219 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.848 -6.401 1.076 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.235 -4.607 0.943 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.732 -6.462 2.462 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.121 -4.670 2.318 1.00 0.00 C ATOM 659 CH2 TRP A 44 1.866 -5.591 3.066 1.00 0.00 C ATOM 0 H TRP A 44 0.927 -4.122 -4.341 1.00 0.00 H new ATOM 0 HA TRP A 44 0.910 -6.645 -3.098 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.734 -4.916 -3.024 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.727 -3.935 -1.978 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.874 -7.115 -1.947 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.265 -7.882 0.492 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.657 -3.892 0.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.305 -7.172 3.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.446 -3.997 2.826 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.755 -5.614 4.140 1.00 0.00 H new ATOM 670 N LEU A 45 -0.880 -4.331 -1.541 1.00 0.00 N ATOM 671 CA LEU A 45 -1.974 -4.140 -0.595 1.00 0.00 C ATOM 672 C LEU A 45 -3.152 -5.046 -0.936 1.00 0.00 C ATOM 673 O LEU A 45 -3.609 -5.829 -0.101 1.00 0.00 O ATOM 674 CB LEU A 45 -2.424 -2.678 -0.594 1.00 0.00 C ATOM 675 CG LEU A 45 -1.425 -1.668 -0.027 1.00 0.00 C ATOM 676 CD1 LEU A 45 -1.908 -0.246 -0.268 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.204 -1.914 1.458 1.00 0.00 C ATOM 0 H LEU A 45 -0.491 -3.466 -1.915 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.613 -4.403 0.399 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.659 -2.390 -1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.349 -2.604 -0.022 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.473 -1.798 -0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.184 0.458 0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.014 -0.074 -1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.872 -0.102 0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.491 -1.187 1.845 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.151 -1.812 1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.812 -2.920 1.606 1.00 0.00 H new ATOM 689 N HIS A 46 -3.640 -4.937 -2.167 1.00 0.00 N ATOM 690 CA HIS A 46 -4.764 -5.749 -2.619 1.00 0.00 C ATOM 691 C HIS A 46 -4.487 -7.232 -2.397 1.00 0.00 C ATOM 692 O HIS A 46 -5.325 -7.958 -1.861 1.00 0.00 O ATOM 693 CB HIS A 46 -5.047 -5.487 -4.099 1.00 0.00 C ATOM 694 CG HIS A 46 -5.611 -4.126 -4.370 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.510 -3.503 -3.530 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.397 -3.267 -5.394 1.00 0.00 C ATOM 697 CE1 HIS A 46 -6.826 -2.321 -4.027 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.164 -2.153 -5.157 1.00 0.00 N ATOM 0 H HIS A 46 -3.275 -4.294 -2.870 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.640 -5.470 -2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.123 -5.607 -4.664 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.745 -6.240 -4.466 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.745 -3.428 -6.240 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.510 -1.612 -3.584 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.214 -1.329 -5.757 1.00 0.00 H new ATOM 707 N LYS A 47 -3.306 -7.677 -2.812 1.00 0.00 N ATOM 708 CA LYS A 47 -2.917 -9.074 -2.658 1.00 0.00 C ATOM 709 C LYS A 47 -3.032 -9.514 -1.202 1.00 0.00 C ATOM 710 O LYS A 47 -3.557 -10.587 -0.908 1.00 0.00 O ATOM 711 CB LYS A 47 -1.484 -9.283 -3.153 1.00 0.00 C ATOM 712 CG LYS A 47 -1.395 -9.637 -4.627 1.00 0.00 C ATOM 713 CD LYS A 47 0.031 -9.963 -5.038 1.00 0.00 C ATOM 714 CE LYS A 47 0.081 -10.612 -6.413 1.00 0.00 C ATOM 715 NZ LYS A 47 -0.439 -9.705 -7.473 1.00 0.00 N ATOM 0 H LYS A 47 -2.601 -7.090 -3.258 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.595 -9.682 -3.257 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.910 -8.375 -2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.019 -10.077 -2.569 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.039 -10.491 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.765 -8.804 -5.225 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.627 -9.050 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.479 -10.631 -4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.109 -10.891 -6.646 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.504 -11.531 -6.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.153 -10.206 -8.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.871 -8.868 -7.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.344 -9.407 -8.089 1.00 0.00 H new ATOM 729 N GLU A 48 -2.539 -8.676 -0.295 1.00 0.00 N ATOM 730 CA GLU A 48 -2.588 -8.979 1.131 1.00 0.00 C ATOM 731 C GLU A 48 -4.031 -9.061 1.620 1.00 0.00 C ATOM 732 O GLU A 48 -4.394 -9.969 2.368 1.00 0.00 O ATOM 733 CB GLU A 48 -1.828 -7.917 1.928 1.00 0.00 C ATOM 734 CG GLU A 48 -0.341 -8.202 2.057 1.00 0.00 C ATOM 735 CD GLU A 48 -0.056 -9.617 2.523 1.00 0.00 C ATOM 736 OE1 GLU A 48 -0.201 -9.883 3.735 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.311 -10.458 1.676 1.00 0.00 O ATOM 0 H GLU A 48 -2.102 -7.783 -0.522 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.113 -9.948 1.287 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.963 -6.948 1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.263 -7.842 2.925 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.142 -8.037 1.094 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.101 -7.496 2.760 1.00 0.00 H new ATOM 744 N ALA A 49 -4.850 -8.106 1.193 1.00 0.00 N ATOM 745 CA ALA A 49 -6.253 -8.070 1.586 1.00 0.00 C ATOM 746 C ALA A 49 -6.952 -9.382 1.245 1.00 0.00 C ATOM 747 O ALA A 49 -7.721 -9.911 2.047 1.00 0.00 O ATOM 748 CB ALA A 49 -6.960 -6.903 0.913 1.00 0.00 C ATOM 0 H ALA A 49 -4.566 -7.346 0.574 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.299 -7.934 2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.007 -6.888 1.216 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.483 -5.969 1.210 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.897 -7.015 -0.169 1.00 0.00 H new ATOM 754 N GLN A 50 -6.680 -9.899 0.052 1.00 0.00 N ATOM 755 CA GLN A 50 -7.285 -11.149 -0.394 1.00 0.00 C ATOM 756 C GLN A 50 -7.054 -12.260 0.625 1.00 0.00 C ATOM 757 O GLN A 50 -7.956 -13.046 0.917 1.00 0.00 O ATOM 758 CB GLN A 50 -6.714 -11.560 -1.752 1.00 0.00 C ATOM 759 CG GLN A 50 -7.692 -12.345 -2.611 1.00 0.00 C ATOM 760 CD GLN A 50 -7.628 -13.838 -2.353 1.00 0.00 C ATOM 761 OE1 GLN A 50 -6.574 -14.458 -2.490 1.00 0.00 O ATOM 762 NE2 GLN A 50 -8.759 -14.422 -1.976 1.00 0.00 N ATOM 0 H GLN A 50 -6.045 -9.473 -0.623 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.359 -10.989 -0.492 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.405 -10.665 -2.293 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.819 -12.161 -1.593 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.704 -11.990 -2.419 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -7.481 -12.153 -3.663 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.610 -13.868 -1.875 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.777 -15.424 -1.787 1.00 0.00 H new ATOM 771 N LYS A 51 -5.841 -12.319 1.164 1.00 0.00 N ATOM 772 CA LYS A 51 -5.491 -13.333 2.151 1.00 0.00 C ATOM 773 C LYS A 51 -6.036 -12.963 3.527 1.00 0.00 C ATOM 774 O LYS A 51 -6.872 -13.675 4.084 1.00 0.00 O ATOM 775 CB LYS A 51 -3.971 -13.502 2.222 1.00 0.00 C ATOM 776 CG LYS A 51 -3.361 -14.057 0.947 1.00 0.00 C ATOM 777 CD LYS A 51 -1.939 -13.561 0.748 1.00 0.00 C ATOM 778 CE LYS A 51 -0.942 -14.393 1.541 1.00 0.00 C ATOM 779 NZ LYS A 51 -0.670 -15.703 0.888 1.00 0.00 N ATOM 0 H LYS A 51 -5.083 -11.676 0.934 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.942 -14.276 1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.516 -12.536 2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.726 -14.166 3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.366 -15.146 0.985 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -3.972 -13.765 0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.684 -13.598 -0.311 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.870 -12.518 1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.009 -13.839 1.646 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.328 -14.561 2.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.110 -16.182 1.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.523 -16.296 0.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.407 -15.547 -0.106 1.00 0.00 H new ATOM 793 N GLU A 52 -5.559 -11.847 4.068 1.00 0.00 N ATOM 794 CA GLU A 52 -6.001 -11.384 5.378 1.00 0.00 C ATOM 795 C GLU A 52 -7.509 -11.152 5.393 1.00 0.00 C ATOM 796 O GLU A 52 -8.245 -11.826 6.114 1.00 0.00 O ATOM 797 CB GLU A 52 -5.272 -10.094 5.760 1.00 0.00 C ATOM 798 CG GLU A 52 -3.759 -10.225 5.753 1.00 0.00 C ATOM 799 CD GLU A 52 -3.234 -10.997 6.948 1.00 0.00 C ATOM 800 OE1 GLU A 52 -3.771 -10.808 8.059 1.00 0.00 O ATOM 801 OE2 GLU A 52 -2.286 -11.790 6.771 1.00 0.00 O ATOM 0 H GLU A 52 -4.867 -11.247 3.620 1.00 0.00 H new ATOM 0 HA GLU A 52 -5.763 -12.158 6.108 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -5.563 -9.304 5.068 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -5.597 -9.784 6.753 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.446 -10.725 4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.312 -9.231 5.743 1.00 0.00 H new ATOM 808 N GLY A 53 -7.963 -10.193 4.592 1.00 0.00 N ATOM 809 CA GLY A 53 -9.381 -9.888 4.529 1.00 0.00 C ATOM 810 C GLY A 53 -9.721 -8.572 5.198 1.00 0.00 C ATOM 811 O GLY A 53 -9.987 -8.529 6.399 1.00 0.00 O ATOM 0 H GLY A 53 -7.374 -9.622 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.696 -9.854 3.486 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.944 -10.691 5.006 1.00 0.00 H new