USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 434 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 46 LYS NZ :NH3+ 178:sc= -0.519 (180deg=-0.55) USER MOD Set 1.2: A 53 THR OG1 : rot 180:sc=-0.000197 USER MOD Set 2.1: A 3 TYR OH : rot 80:sc= -3.42! USER MOD Set 2.2: A 45 TYR OH : rot 61:sc= -0.487 USER MOD Single : A 2 THR OG1 : rot 20:sc= 0.762 USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= -0.0681 (180deg=-0.368) USER MOD Single : A 8 ASN : amide:sc= -0.067 X(o=-0.067,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0.442 (180deg=0.428) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0308 K(o=-0.031,f=-1.3) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 40:sc= -0.832! USER MOD Single : A 44 THR OG1 : rot -35:sc= 0.558 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.1 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 4.020 -13.665 -0.610 1.00 0.00 N ATOM 18 CA THR A 2 4.660 -12.520 -1.249 1.00 0.00 C ATOM 19 C THR A 2 3.622 -11.521 -1.742 1.00 0.00 C ATOM 20 O THR A 2 2.819 -11.826 -2.624 1.00 0.00 O ATOM 21 CB THR A 2 5.530 -12.986 -2.418 1.00 0.00 C ATOM 22 OG1 THR A 2 5.918 -14.337 -2.247 1.00 0.00 O ATOM 23 CG2 THR A 2 6.792 -12.171 -2.592 1.00 0.00 C ATOM 0 HA THR A 2 5.289 -12.026 -0.508 1.00 0.00 H new ATOM 0 HB THR A 2 4.908 -12.859 -3.304 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.310 -14.775 -1.615 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.360 -12.557 -3.438 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.530 -11.129 -2.775 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.397 -12.239 -1.688 1.00 0.00 H new ATOM 31 N TYR A 3 3.640 -10.328 -1.165 1.00 0.00 N ATOM 32 CA TYR A 3 2.696 -9.283 -1.545 1.00 0.00 C ATOM 33 C TYR A 3 3.357 -8.237 -2.436 1.00 0.00 C ATOM 34 O TYR A 3 4.565 -8.005 -2.345 1.00 0.00 O ATOM 35 CB TYR A 3 2.124 -8.603 -0.304 1.00 0.00 C ATOM 36 CG TYR A 3 0.988 -9.352 0.348 1.00 0.00 C ATOM 37 CD1 TYR A 3 0.934 -10.740 0.332 1.00 0.00 C ATOM 38 CD2 TYR A 3 -0.036 -8.661 0.977 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.112 -11.418 0.928 1.00 0.00 C ATOM 40 CE2 TYR A 3 -1.086 -9.330 1.574 1.00 0.00 C ATOM 41 CZ TYR A 3 -1.120 -10.709 1.547 1.00 0.00 C ATOM 42 OH TYR A 3 -2.164 -11.380 2.140 1.00 0.00 O ATOM 0 H TYR A 3 4.297 -10.058 -0.433 1.00 0.00 H new ATOM 0 HA TYR A 3 1.889 -9.757 -2.104 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.923 -8.473 0.425 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.777 -7.607 -0.578 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.721 -11.297 -0.154 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.012 -7.582 1.000 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.140 -12.497 0.909 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.876 -8.777 2.059 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.885 -11.707 3.021 1.00 0.00 H new ATOM 52 N LYS A 4 2.556 -7.602 -3.287 1.00 0.00 N ATOM 53 CA LYS A 4 3.057 -6.573 -4.194 1.00 0.00 C ATOM 54 C LYS A 4 2.179 -5.324 -4.148 1.00 0.00 C ATOM 55 O LYS A 4 0.951 -5.416 -4.127 1.00 0.00 O ATOM 56 CB LYS A 4 3.124 -7.112 -5.625 1.00 0.00 C ATOM 57 CG LYS A 4 4.505 -7.608 -6.024 1.00 0.00 C ATOM 58 CD LYS A 4 4.422 -8.688 -7.090 1.00 0.00 C ATOM 59 CE LYS A 4 4.543 -8.102 -8.487 1.00 0.00 C ATOM 60 NZ LYS A 4 5.903 -7.551 -8.743 1.00 0.00 N ATOM 0 H LYS A 4 1.555 -7.782 -3.368 1.00 0.00 H new ATOM 0 HA LYS A 4 4.060 -6.299 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.409 -7.928 -5.731 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.816 -6.327 -6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.099 -6.773 -6.396 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.020 -8.000 -5.147 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.215 -9.419 -6.931 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.475 -9.220 -6.998 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.319 -8.873 -9.224 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.802 -7.313 -8.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.085 -7.539 -9.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.961 -6.582 -8.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.613 -8.147 -8.272 1.00 0.00 H new ATOM 74 N LEU A 5 2.818 -4.158 -4.129 1.00 0.00 N ATOM 75 CA LEU A 5 2.100 -2.886 -4.084 1.00 0.00 C ATOM 76 C LEU A 5 2.412 -2.019 -5.281 1.00 0.00 C ATOM 77 O LEU A 5 3.551 -1.957 -5.744 1.00 0.00 O ATOM 78 CB LEU A 5 2.466 -2.069 -2.843 1.00 0.00 C ATOM 79 CG LEU A 5 1.561 -0.855 -2.589 1.00 0.00 C ATOM 80 CD1 LEU A 5 0.095 -1.243 -2.656 1.00 0.00 C ATOM 81 CD2 LEU A 5 1.886 -0.209 -1.251 1.00 0.00 C ATOM 0 H LEU A 5 3.834 -4.067 -4.144 1.00 0.00 H new ATOM 0 HA LEU A 5 1.043 -3.154 -4.070 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.430 -2.722 -1.971 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.495 -1.724 -2.941 1.00 0.00 H new ATOM 0 HG LEU A 5 1.752 -0.125 -3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.523 -0.364 -2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.130 -1.645 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.116 -1.999 -1.900 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.232 0.649 -1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.734 -0.933 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.925 0.121 -1.249 1.00 0.00 H new ATOM 93 N ILE A 6 1.403 -1.303 -5.740 1.00 0.00 N ATOM 94 CA ILE A 6 1.577 -0.382 -6.838 1.00 0.00 C ATOM 95 C ILE A 6 0.777 0.884 -6.566 1.00 0.00 C ATOM 96 O ILE A 6 -0.450 0.844 -6.466 1.00 0.00 O ATOM 97 CB ILE A 6 1.142 -0.994 -8.183 1.00 0.00 C ATOM 98 CG1 ILE A 6 1.776 -2.372 -8.371 1.00 0.00 C ATOM 99 CG2 ILE A 6 1.515 -0.070 -9.333 1.00 0.00 C ATOM 100 CD1 ILE A 6 3.285 -2.337 -8.459 1.00 0.00 C ATOM 0 H ILE A 6 0.455 -1.344 -5.366 1.00 0.00 H new ATOM 0 HA ILE A 6 2.639 -0.149 -6.914 1.00 0.00 H new ATOM 0 HB ILE A 6 0.058 -1.112 -8.177 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.484 -3.014 -7.540 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.378 -2.825 -9.279 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.201 -0.517 -10.276 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.017 0.891 -9.204 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.595 0.079 -9.344 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.665 -3.350 -8.592 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.586 -1.722 -9.307 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.693 -1.914 -7.541 1.00 0.00 H new ATOM 112 N LEU A 7 1.473 2.006 -6.428 1.00 0.00 N ATOM 113 CA LEU A 7 0.816 3.275 -6.145 1.00 0.00 C ATOM 114 C LEU A 7 0.597 4.076 -7.419 1.00 0.00 C ATOM 115 O LEU A 7 1.501 4.212 -8.245 1.00 0.00 O ATOM 116 CB LEU A 7 1.633 4.093 -5.143 1.00 0.00 C ATOM 117 CG LEU A 7 1.989 3.363 -3.844 1.00 0.00 C ATOM 118 CD1 LEU A 7 3.034 2.287 -4.102 1.00 0.00 C ATOM 119 CD2 LEU A 7 2.485 4.351 -2.799 1.00 0.00 C ATOM 0 H LEU A 7 2.488 2.063 -6.507 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.158 3.055 -5.708 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.556 4.413 -5.626 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.075 4.995 -4.893 1.00 0.00 H new ATOM 0 HG LEU A 7 1.089 2.880 -3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.273 1.780 -3.167 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.642 1.563 -4.817 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.936 2.746 -4.507 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.734 3.817 -1.882 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.372 4.862 -3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.705 5.084 -2.592 1.00 0.00 H new ATOM 131 N ASN A 8 -0.612 4.600 -7.569 1.00 0.00 N ATOM 132 CA ASN A 8 -0.962 5.390 -8.746 1.00 0.00 C ATOM 133 C ASN A 8 -1.740 6.642 -8.356 1.00 0.00 C ATOM 134 O ASN A 8 -2.969 6.656 -8.391 1.00 0.00 O ATOM 135 CB ASN A 8 -1.784 4.545 -9.723 1.00 0.00 C ATOM 136 CG ASN A 8 -0.990 4.142 -10.950 1.00 0.00 C ATOM 137 OD1 ASN A 8 -0.813 2.956 -11.228 1.00 0.00 O ATOM 138 ND2 ASN A 8 -0.505 5.132 -11.693 1.00 0.00 N ATOM 0 H ASN A 8 -1.368 4.494 -6.892 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.037 5.701 -9.231 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.140 3.649 -9.214 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.665 5.107 -10.032 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.038 4.922 -12.531 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.676 6.101 -11.425 1.00 0.00 H new ATOM 145 N LEU A 9 -1.019 7.694 -7.986 1.00 0.00 N ATOM 146 CA LEU A 9 -1.663 8.952 -7.592 1.00 0.00 C ATOM 147 C LEU A 9 -2.064 9.764 -8.821 1.00 0.00 C ATOM 148 O LEU A 9 -3.244 9.851 -9.158 1.00 0.00 O ATOM 149 CB LEU A 9 -0.747 9.801 -6.676 1.00 0.00 C ATOM 150 CG LEU A 9 -0.346 9.124 -5.364 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.580 8.634 -4.616 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.615 7.974 -5.628 1.00 0.00 C ATOM 0 H LEU A 9 0.000 7.707 -7.949 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.559 8.692 -7.029 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.158 10.057 -7.228 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.255 10.737 -6.445 1.00 0.00 H new ATOM 0 HG LEU A 9 0.163 9.858 -4.739 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.275 8.155 -3.685 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.230 9.480 -4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.119 7.916 -5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.889 7.505 -4.683 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.134 7.238 -6.272 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.512 8.354 -6.118 1.00 0.00 H new ATOM 213 N LYS A 13 4.486 6.294 -10.682 1.00 0.00 N ATOM 214 CA LYS A 13 4.113 5.029 -10.067 1.00 0.00 C ATOM 215 C LYS A 13 5.156 4.605 -9.039 1.00 0.00 C ATOM 216 O LYS A 13 6.332 4.936 -9.151 1.00 0.00 O ATOM 217 CB LYS A 13 3.966 3.936 -11.143 1.00 0.00 C ATOM 218 CG LYS A 13 5.262 3.632 -11.869 1.00 0.00 C ATOM 219 CD LYS A 13 5.116 2.434 -12.796 1.00 0.00 C ATOM 220 CE LYS A 13 6.437 2.061 -13.444 1.00 0.00 C ATOM 221 NZ LYS A 13 6.917 0.721 -13.009 1.00 0.00 N ATOM 0 HA LYS A 13 3.157 5.163 -9.561 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.596 3.023 -10.676 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.216 4.249 -11.869 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.570 4.504 -12.446 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.050 3.436 -11.142 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.734 1.583 -12.233 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.382 2.660 -13.570 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.324 2.070 -14.528 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.187 2.812 -13.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.821 0.508 -13.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.051 0.718 -11.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.215 -0.001 -13.269 1.00 0.00 H new ATOM 235 N GLU A 14 4.711 3.863 -8.030 1.00 0.00 N ATOM 236 CA GLU A 14 5.602 3.387 -6.977 1.00 0.00 C ATOM 237 C GLU A 14 5.355 1.909 -6.689 1.00 0.00 C ATOM 238 O GLU A 14 4.279 1.384 -6.977 1.00 0.00 O ATOM 239 CB GLU A 14 5.416 4.215 -5.703 1.00 0.00 C ATOM 240 CG GLU A 14 6.517 5.240 -5.482 1.00 0.00 C ATOM 241 CD GLU A 14 5.983 6.654 -5.358 1.00 0.00 C ATOM 242 OE1 GLU A 14 4.860 6.821 -4.838 1.00 0.00 O ATOM 243 OE2 GLU A 14 6.688 7.594 -5.781 1.00 0.00 O ATOM 0 H GLU A 14 3.738 3.578 -7.919 1.00 0.00 H new ATOM 0 HA GLU A 14 6.630 3.504 -7.321 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.456 4.729 -5.750 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.377 3.544 -4.845 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.070 4.984 -4.578 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.223 5.194 -6.311 1.00 0.00 H new ATOM 250 N GLU A 15 6.358 1.239 -6.129 1.00 0.00 N ATOM 251 CA GLU A 15 6.245 -0.182 -5.818 1.00 0.00 C ATOM 252 C GLU A 15 6.507 -0.455 -4.337 1.00 0.00 C ATOM 253 O GLU A 15 7.090 0.369 -3.632 1.00 0.00 O ATOM 254 CB GLU A 15 7.225 -0.989 -6.675 1.00 0.00 C ATOM 255 CG GLU A 15 7.299 -0.520 -8.120 1.00 0.00 C ATOM 256 CD GLU A 15 7.196 -1.662 -9.111 1.00 0.00 C ATOM 257 OE1 GLU A 15 7.878 -2.689 -8.908 1.00 0.00 O ATOM 258 OE2 GLU A 15 6.433 -1.530 -10.092 1.00 0.00 O ATOM 0 H GLU A 15 7.256 1.656 -5.882 1.00 0.00 H new ATOM 0 HA GLU A 15 5.224 -0.490 -6.043 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.218 -0.928 -6.231 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.931 -2.039 -6.657 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.496 0.193 -8.308 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.238 0.010 -8.278 1.00 0.00 H new ATOM 265 N ALA A 16 6.077 -1.629 -3.882 1.00 0.00 N ATOM 266 CA ALA A 16 6.259 -2.046 -2.502 1.00 0.00 C ATOM 267 C ALA A 16 5.964 -3.535 -2.383 1.00 0.00 C ATOM 268 O ALA A 16 5.068 -4.053 -3.044 1.00 0.00 O ATOM 269 CB ALA A 16 5.345 -1.243 -1.570 1.00 0.00 C ATOM 0 H ALA A 16 5.593 -2.315 -4.462 1.00 0.00 H new ATOM 0 HA ALA A 16 7.291 -1.858 -2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.496 -1.570 -0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.583 -0.182 -1.652 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.305 -1.404 -1.853 1.00 0.00 H new ATOM 275 N ILE A 17 6.723 -4.222 -1.546 1.00 0.00 N ATOM 276 CA ILE A 17 6.535 -5.655 -1.357 1.00 0.00 C ATOM 277 C ILE A 17 6.652 -6.048 0.105 1.00 0.00 C ATOM 278 O ILE A 17 7.452 -5.484 0.850 1.00 0.00 O ATOM 279 CB ILE A 17 7.554 -6.481 -2.161 1.00 0.00 C ATOM 280 CG1 ILE A 17 8.933 -5.818 -2.125 1.00 0.00 C ATOM 281 CG2 ILE A 17 7.080 -6.662 -3.595 1.00 0.00 C ATOM 282 CD1 ILE A 17 9.995 -6.593 -2.874 1.00 0.00 C ATOM 0 H ILE A 17 7.473 -3.815 -0.987 1.00 0.00 H new ATOM 0 HA ILE A 17 5.529 -5.872 -1.717 1.00 0.00 H new ATOM 0 HB ILE A 17 7.638 -7.466 -1.702 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.857 -4.817 -2.550 1.00 0.00 H new ATOM 0 HG13 ILE A 17 9.244 -5.701 -1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.813 -7.248 -4.149 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.122 -7.181 -3.599 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.965 -5.686 -4.066 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.946 -6.065 -2.807 1.00 0.00 H new ATOM 0 HD12 ILE A 17 10.099 -7.585 -2.435 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.706 -6.688 -3.921 1.00 0.00 H new ATOM 294 N LYS A 18 5.842 -7.020 0.509 1.00 0.00 N ATOM 295 CA LYS A 18 5.849 -7.488 1.887 1.00 0.00 C ATOM 296 C LYS A 18 5.603 -8.993 1.960 1.00 0.00 C ATOM 297 O LYS A 18 4.577 -9.489 1.495 1.00 0.00 O ATOM 298 CB LYS A 18 4.790 -6.736 2.693 1.00 0.00 C ATOM 299 CG LYS A 18 4.707 -5.264 2.331 1.00 0.00 C ATOM 300 CD LYS A 18 5.894 -4.471 2.867 1.00 0.00 C ATOM 301 CE LYS A 18 6.220 -3.290 1.967 1.00 0.00 C ATOM 302 NZ LYS A 18 7.672 -2.962 1.983 1.00 0.00 N ATOM 0 H LYS A 18 5.175 -7.497 -0.097 1.00 0.00 H new ATOM 0 HA LYS A 18 6.833 -7.291 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.818 -7.201 2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.014 -6.832 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.663 -5.160 1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.783 -4.845 2.729 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.672 -4.114 3.873 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.764 -5.123 2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.910 -3.515 0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.648 -2.420 2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.837 -2.091 1.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.985 -2.821 2.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.209 -3.744 1.557 1.00 0.00 H new ATOM 316 N GLU A 19 6.554 -9.714 2.545 1.00 0.00 N ATOM 317 CA GLU A 19 6.444 -11.154 2.681 1.00 0.00 C ATOM 318 C GLU A 19 5.803 -11.533 4.012 1.00 0.00 C ATOM 319 O GLU A 19 6.385 -11.316 5.075 1.00 0.00 O ATOM 320 CB GLU A 19 7.827 -11.805 2.565 1.00 0.00 C ATOM 321 CG GLU A 19 8.223 -12.154 1.137 1.00 0.00 C ATOM 322 CD GLU A 19 9.643 -11.740 0.808 1.00 0.00 C ATOM 323 OE1 GLU A 19 10.563 -12.129 1.557 1.00 0.00 O ATOM 324 OE2 GLU A 19 9.837 -11.024 -0.196 1.00 0.00 O ATOM 0 H GLU A 19 7.411 -9.319 2.932 1.00 0.00 H new ATOM 0 HA GLU A 19 5.806 -11.520 1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.573 -11.130 2.984 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.843 -12.712 3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.118 -13.229 0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.537 -11.667 0.444 1.00 0.00 H new ATOM 331 N ALA A 20 4.605 -12.109 3.947 1.00 0.00 N ATOM 332 CA ALA A 20 3.888 -12.513 5.151 1.00 0.00 C ATOM 333 C ALA A 20 2.574 -13.206 4.807 1.00 0.00 C ATOM 334 O ALA A 20 2.191 -13.290 3.639 1.00 0.00 O ATOM 335 CB ALA A 20 3.630 -11.313 6.044 1.00 0.00 C ATOM 0 H ALA A 20 4.113 -12.305 3.076 1.00 0.00 H new ATOM 0 HA ALA A 20 4.515 -13.225 5.688 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.094 -11.633 6.938 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.580 -10.863 6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.030 -10.580 5.504 1.00 0.00 H new ATOM 341 N VAL A 21 1.890 -13.707 5.832 1.00 0.00 N ATOM 342 CA VAL A 21 0.617 -14.392 5.643 1.00 0.00 C ATOM 343 C VAL A 21 -0.550 -13.497 6.041 1.00 0.00 C ATOM 344 O VAL A 21 -1.639 -13.588 5.475 1.00 0.00 O ATOM 345 CB VAL A 21 0.555 -15.694 6.464 1.00 0.00 C ATOM 346 CG1 VAL A 21 0.652 -15.403 7.954 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.714 -16.473 6.144 1.00 0.00 C ATOM 0 H VAL A 21 2.197 -13.651 6.803 1.00 0.00 H new ATOM 0 HA VAL A 21 0.540 -14.635 4.583 1.00 0.00 H new ATOM 0 HB VAL A 21 1.410 -16.310 6.187 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.606 -16.339 8.511 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.596 -14.901 8.166 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.176 -14.761 8.254 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.737 -17.389 6.735 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.585 -15.864 6.384 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.729 -16.725 5.084 1.00 0.00 H new ATOM 357 N ASP A 22 -0.309 -12.627 7.015 1.00 0.00 N ATOM 358 CA ASP A 22 -1.332 -11.706 7.490 1.00 0.00 C ATOM 359 C ASP A 22 -1.456 -10.516 6.547 1.00 0.00 C ATOM 360 O ASP A 22 -0.771 -9.507 6.709 1.00 0.00 O ATOM 361 CB ASP A 22 -1.001 -11.222 8.903 1.00 0.00 C ATOM 362 CG ASP A 22 -1.422 -12.216 9.967 1.00 0.00 C ATOM 363 OD1 ASP A 22 -1.532 -13.418 9.646 1.00 0.00 O ATOM 364 OD2 ASP A 22 -1.644 -11.793 11.121 1.00 0.00 O ATOM 0 H ASP A 22 0.589 -12.541 7.492 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.285 -12.235 7.515 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.071 -11.043 8.981 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.498 -10.269 9.083 1.00 0.00 H new ATOM 369 N ALA A 23 -2.331 -10.650 5.557 1.00 0.00 N ATOM 370 CA ALA A 23 -2.552 -9.596 4.570 1.00 0.00 C ATOM 371 C ALA A 23 -2.656 -8.221 5.224 1.00 0.00 C ATOM 372 O ALA A 23 -2.148 -7.231 4.695 1.00 0.00 O ATOM 373 CB ALA A 23 -3.804 -9.890 3.758 1.00 0.00 C ATOM 0 H ALA A 23 -2.903 -11.483 5.415 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.689 -9.580 3.905 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.957 -9.097 3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.687 -10.843 3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.666 -9.941 4.424 1.00 0.00 H new ATOM 379 N GLY A 24 -3.315 -8.165 6.376 1.00 0.00 N ATOM 380 CA GLY A 24 -3.467 -6.904 7.078 1.00 0.00 C ATOM 381 C GLY A 24 -2.133 -6.262 7.411 1.00 0.00 C ATOM 382 O GLY A 24 -2.035 -5.040 7.555 1.00 0.00 O ATOM 0 H GLY A 24 -3.746 -8.968 6.835 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.054 -6.219 6.466 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.027 -7.069 7.998 1.00 0.00 H new ATOM 386 N ILE A 25 -1.100 -7.087 7.530 1.00 0.00 N ATOM 387 CA ILE A 25 0.234 -6.596 7.844 1.00 0.00 C ATOM 388 C ILE A 25 0.830 -5.853 6.652 1.00 0.00 C ATOM 389 O ILE A 25 1.487 -4.822 6.817 1.00 0.00 O ATOM 390 CB ILE A 25 1.179 -7.747 8.265 1.00 0.00 C ATOM 391 CG1 ILE A 25 0.752 -8.327 9.618 1.00 0.00 C ATOM 392 CG2 ILE A 25 2.624 -7.268 8.330 1.00 0.00 C ATOM 393 CD1 ILE A 25 0.582 -7.281 10.700 1.00 0.00 C ATOM 0 H ILE A 25 -1.161 -8.098 7.414 1.00 0.00 H new ATOM 0 HA ILE A 25 0.136 -5.908 8.684 1.00 0.00 H new ATOM 0 HB ILE A 25 1.111 -8.531 7.511 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.188 -8.864 9.493 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.495 -9.056 9.942 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.268 -8.095 8.628 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.931 -6.904 7.350 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.708 -6.462 9.059 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.279 -7.764 11.629 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.527 -6.759 10.854 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.182 -6.565 10.397 1.00 0.00 H new ATOM 405 N ALA A 26 0.604 -6.375 5.449 1.00 0.00 N ATOM 406 CA ALA A 26 1.133 -5.741 4.252 1.00 0.00 C ATOM 407 C ALA A 26 0.474 -4.394 4.006 1.00 0.00 C ATOM 408 O ALA A 26 1.155 -3.408 3.730 1.00 0.00 O ATOM 409 CB ALA A 26 0.979 -6.627 3.032 1.00 0.00 C ATOM 0 H ALA A 26 0.065 -7.224 5.281 1.00 0.00 H new ATOM 0 HA ALA A 26 2.198 -5.582 4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.386 -6.118 2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.517 -7.561 3.191 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.077 -6.840 2.868 1.00 0.00 H new ATOM 415 N GLU A 27 -0.854 -4.342 4.113 1.00 0.00 N ATOM 416 CA GLU A 27 -1.564 -3.081 3.901 1.00 0.00 C ATOM 417 C GLU A 27 -1.028 -2.028 4.859 1.00 0.00 C ATOM 418 O GLU A 27 -0.988 -0.841 4.537 1.00 0.00 O ATOM 419 CB GLU A 27 -3.079 -3.226 4.079 1.00 0.00 C ATOM 420 CG GLU A 27 -3.477 -3.743 5.443 1.00 0.00 C ATOM 421 CD GLU A 27 -4.926 -4.187 5.497 1.00 0.00 C ATOM 422 OE1 GLU A 27 -5.308 -5.067 4.697 1.00 0.00 O ATOM 423 OE2 GLU A 27 -5.680 -3.654 6.339 1.00 0.00 O ATOM 0 H GLU A 27 -1.449 -5.139 4.340 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.389 -2.775 2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.551 -2.257 3.914 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.464 -3.902 3.316 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.834 -4.581 5.712 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.312 -2.963 6.186 1.00 0.00 H new ATOM 430 N LYS A 28 -0.593 -2.480 6.036 1.00 0.00 N ATOM 431 CA LYS A 28 -0.033 -1.580 7.034 1.00 0.00 C ATOM 432 C LYS A 28 1.258 -0.961 6.514 1.00 0.00 C ATOM 433 O LYS A 28 1.518 0.223 6.722 1.00 0.00 O ATOM 434 CB LYS A 28 0.230 -2.325 8.344 1.00 0.00 C ATOM 435 CG LYS A 28 -1.023 -2.920 8.965 1.00 0.00 C ATOM 436 CD LYS A 28 -1.501 -2.103 10.155 1.00 0.00 C ATOM 437 CE LYS A 28 -2.681 -1.219 9.785 1.00 0.00 C ATOM 438 NZ LYS A 28 -3.972 -1.956 9.857 1.00 0.00 N ATOM 0 H LYS A 28 -0.619 -3.460 6.317 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.754 -0.786 7.228 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.949 -3.123 8.161 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.689 -1.640 9.057 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.813 -2.969 8.216 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.822 -3.943 9.283 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.787 -2.773 10.966 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.683 -1.484 10.525 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.715 -0.360 10.456 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.541 -0.830 8.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.751 -1.318 9.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.950 -2.761 9.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.119 -2.305 10.826 1.00 0.00 H new ATOM 452 N TYR A 29 2.060 -1.768 5.821 1.00 0.00 N ATOM 453 CA TYR A 29 3.320 -1.292 5.253 1.00 0.00 C ATOM 454 C TYR A 29 3.081 -0.581 3.958 1.00 0.00 C ATOM 455 O TYR A 29 3.722 0.420 3.636 1.00 0.00 O ATOM 456 CB TYR A 29 4.266 -2.446 4.980 1.00 0.00 C ATOM 457 CG TYR A 29 5.251 -2.624 6.107 1.00 0.00 C ATOM 458 CD1 TYR A 29 5.870 -1.505 6.641 1.00 0.00 C ATOM 459 CD2 TYR A 29 5.555 -3.866 6.643 1.00 0.00 C ATOM 460 CE1 TYR A 29 6.761 -1.603 7.670 1.00 0.00 C ATOM 461 CE2 TYR A 29 6.457 -3.980 7.687 1.00 0.00 C ATOM 462 CZ TYR A 29 7.054 -2.844 8.196 1.00 0.00 C ATOM 463 OH TYR A 29 7.953 -2.951 9.235 1.00 0.00 O ATOM 0 H TYR A 29 1.860 -2.752 5.640 1.00 0.00 H new ATOM 0 HA TYR A 29 3.762 -0.613 5.982 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.694 -3.364 4.845 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.804 -2.266 4.049 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.642 -0.532 6.233 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.084 -4.752 6.243 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.232 -0.717 8.069 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.692 -4.950 8.100 1.00 0.00 H new ATOM 0 HH TYR A 29 8.047 -3.892 9.490 1.00 0.00 H new ATOM 473 N PHE A 30 2.138 -1.110 3.229 1.00 0.00 N ATOM 474 CA PHE A 30 1.759 -0.561 1.967 1.00 0.00 C ATOM 475 C PHE A 30 1.260 0.842 2.219 1.00 0.00 C ATOM 476 O PHE A 30 1.616 1.784 1.515 1.00 0.00 O ATOM 477 CB PHE A 30 0.680 -1.449 1.350 1.00 0.00 C ATOM 478 CG PHE A 30 1.180 -2.799 0.889 1.00 0.00 C ATOM 479 CD1 PHE A 30 2.520 -3.043 0.645 1.00 0.00 C ATOM 480 CD2 PHE A 30 0.283 -3.807 0.652 1.00 0.00 C ATOM 481 CE1 PHE A 30 2.945 -4.264 0.175 1.00 0.00 C ATOM 482 CE2 PHE A 30 0.695 -5.034 0.169 1.00 0.00 C ATOM 483 CZ PHE A 30 2.032 -5.258 -0.073 1.00 0.00 C ATOM 0 H PHE A 30 1.610 -1.940 3.500 1.00 0.00 H new ATOM 0 HA PHE A 30 2.593 -0.521 1.267 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.114 -1.598 2.081 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.238 -0.928 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.244 -2.262 0.826 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.766 -3.639 0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.996 -4.440 0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.028 -5.814 -0.018 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.361 -6.213 -0.457 1.00 0.00 H new ATOM 493 N LYS A 31 0.475 0.971 3.284 1.00 0.00 N ATOM 494 CA LYS A 31 -0.032 2.258 3.702 1.00 0.00 C ATOM 495 C LYS A 31 1.059 2.987 4.478 1.00 0.00 C ATOM 496 O LYS A 31 1.045 4.215 4.579 1.00 0.00 O ATOM 497 CB LYS A 31 -1.300 2.105 4.553 1.00 0.00 C ATOM 498 CG LYS A 31 -1.042 1.648 5.985 1.00 0.00 C ATOM 499 CD LYS A 31 -2.342 1.369 6.722 1.00 0.00 C ATOM 500 CE LYS A 31 -2.823 2.593 7.486 1.00 0.00 C ATOM 501 NZ LYS A 31 -2.205 2.681 8.838 1.00 0.00 N ATOM 0 H LYS A 31 0.179 0.191 3.871 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.305 2.840 2.822 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.825 3.060 4.578 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.964 1.389 4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.427 0.748 5.976 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.478 2.414 6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.107 1.060 6.009 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.198 0.540 7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.584 3.492 6.918 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.908 2.557 7.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.558 3.528 9.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.453 1.835 9.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.171 2.741 8.744 1.00 0.00 H new ATOM 515 N LEU A 32 2.028 2.224 5.011 1.00 0.00 N ATOM 516 CA LEU A 32 3.131 2.836 5.751 1.00 0.00 C ATOM 517 C LEU A 32 3.975 3.690 4.807 1.00 0.00 C ATOM 518 O LEU A 32 4.279 4.847 5.107 1.00 0.00 O ATOM 519 CB LEU A 32 4.001 1.792 6.470 1.00 0.00 C ATOM 520 CG LEU A 32 5.086 2.390 7.368 1.00 0.00 C ATOM 521 CD1 LEU A 32 4.474 3.388 8.339 1.00 0.00 C ATOM 522 CD2 LEU A 32 5.822 1.293 8.114 1.00 0.00 C ATOM 0 H LEU A 32 2.067 1.207 4.943 1.00 0.00 H new ATOM 0 HA LEU A 32 2.701 3.471 6.526 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.357 1.153 7.074 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.474 1.154 5.724 1.00 0.00 H new ATOM 0 HG LEU A 32 5.807 2.917 6.743 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.256 3.806 8.972 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.992 4.190 7.780 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.735 2.884 8.961 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.590 1.736 8.748 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.117 0.738 8.733 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.288 0.616 7.398 1.00 0.00 H new ATOM 534 N ILE A 33 4.330 3.128 3.652 1.00 0.00 N ATOM 535 CA ILE A 33 5.112 3.856 2.668 1.00 0.00 C ATOM 536 C ILE A 33 4.204 4.664 1.746 1.00 0.00 C ATOM 537 O ILE A 33 4.557 5.765 1.334 1.00 0.00 O ATOM 538 CB ILE A 33 5.997 2.914 1.825 1.00 0.00 C ATOM 539 CG1 ILE A 33 6.888 3.716 0.866 1.00 0.00 C ATOM 540 CG2 ILE A 33 5.136 1.926 1.050 1.00 0.00 C ATOM 541 CD1 ILE A 33 7.414 5.017 1.448 1.00 0.00 C ATOM 0 H ILE A 33 4.087 2.175 3.381 1.00 0.00 H new ATOM 0 HA ILE A 33 5.764 4.534 3.219 1.00 0.00 H new ATOM 0 HB ILE A 33 6.642 2.355 2.503 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.733 3.096 0.569 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.322 3.938 -0.039 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.776 1.269 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.549 1.329 1.748 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.466 2.471 0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.034 5.522 0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.576 5.659 1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.010 4.804 2.336 1.00 0.00 H new ATOM 553 N ALA A 34 3.024 4.126 1.436 1.00 0.00 N ATOM 554 CA ALA A 34 2.083 4.834 0.579 1.00 0.00 C ATOM 555 C ALA A 34 1.683 6.148 1.232 1.00 0.00 C ATOM 556 O ALA A 34 1.534 7.170 0.563 1.00 0.00 O ATOM 557 CB ALA A 34 0.857 3.978 0.304 1.00 0.00 C ATOM 0 H ALA A 34 2.703 3.214 1.762 1.00 0.00 H new ATOM 0 HA ALA A 34 2.566 5.045 -0.375 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.167 4.526 -0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.161 3.056 -0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.363 3.737 1.245 1.00 0.00 H new ATOM 563 N ASN A 35 1.538 6.115 2.554 1.00 0.00 N ATOM 564 CA ASN A 35 1.186 7.306 3.312 1.00 0.00 C ATOM 565 C ASN A 35 2.396 8.224 3.410 1.00 0.00 C ATOM 566 O ASN A 35 2.266 9.448 3.401 1.00 0.00 O ATOM 567 CB ASN A 35 0.696 6.928 4.711 1.00 0.00 C ATOM 568 CG ASN A 35 0.277 8.138 5.523 1.00 0.00 C ATOM 569 OD1 ASN A 35 0.005 9.205 4.973 1.00 0.00 O ATOM 570 ND2 ASN A 35 0.221 7.977 6.840 1.00 0.00 N ATOM 0 H ASN A 35 1.659 5.275 3.120 1.00 0.00 H new ATOM 0 HA ASN A 35 0.379 7.827 2.796 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.147 6.242 4.625 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.487 6.396 5.239 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.056 8.756 7.438 1.00 0.00 H new ATOM 0 HD22 ASN A 35 0.455 7.075 7.254 1.00 0.00 H new ATOM 577 N ALA A 36 3.579 7.616 3.486 1.00 0.00 N ATOM 578 CA ALA A 36 4.821 8.371 3.567 1.00 0.00 C ATOM 579 C ALA A 36 5.220 8.906 2.193 1.00 0.00 C ATOM 580 O ALA A 36 5.943 9.898 2.089 1.00 0.00 O ATOM 581 CB ALA A 36 5.931 7.502 4.140 1.00 0.00 C ATOM 0 H ALA A 36 3.700 6.603 3.493 1.00 0.00 H new ATOM 0 HA ALA A 36 4.663 9.220 4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.854 8.080 4.195 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.652 7.168 5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.083 6.635 3.497 1.00 0.00 H new ATOM 587 N LYS A 37 4.739 8.247 1.140 1.00 0.00 N ATOM 588 CA LYS A 37 5.047 8.666 -0.227 1.00 0.00 C ATOM 589 C LYS A 37 4.048 9.714 -0.709 1.00 0.00 C ATOM 590 O LYS A 37 4.427 10.808 -1.126 1.00 0.00 O ATOM 591 CB LYS A 37 5.032 7.478 -1.197 1.00 0.00 C ATOM 592 CG LYS A 37 6.185 6.511 -0.996 1.00 0.00 C ATOM 593 CD LYS A 37 6.823 6.116 -2.319 1.00 0.00 C ATOM 594 CE LYS A 37 8.107 5.333 -2.105 1.00 0.00 C ATOM 595 NZ LYS A 37 9.281 6.230 -1.925 1.00 0.00 N ATOM 0 H LYS A 37 4.138 7.426 1.206 1.00 0.00 H new ATOM 0 HA LYS A 37 6.049 9.095 -0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.092 6.938 -1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.060 7.855 -2.219 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.936 6.968 -0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.827 5.618 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.121 5.515 -2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.034 7.011 -2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.001 4.694 -1.228 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.279 4.677 -2.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.137 5.657 -1.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.398 6.822 -2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.129 6.838 -1.095 1.00 0.00 H new ATOM 609 N THR A 38 2.766 9.359 -0.656 1.00 0.00 N ATOM 610 CA THR A 38 1.698 10.252 -1.092 1.00 0.00 C ATOM 611 C THR A 38 0.801 10.645 0.083 1.00 0.00 C ATOM 612 O THR A 38 1.214 10.561 1.241 1.00 0.00 O ATOM 613 CB THR A 38 0.874 9.576 -2.191 1.00 0.00 C ATOM 614 OG1 THR A 38 -0.174 10.424 -2.628 1.00 0.00 O ATOM 615 CG2 THR A 38 0.258 8.265 -1.754 1.00 0.00 C ATOM 0 H THR A 38 2.442 8.455 -0.314 1.00 0.00 H new ATOM 0 HA THR A 38 2.146 11.162 -1.491 1.00 0.00 H new ATOM 0 HB THR A 38 1.578 9.375 -2.999 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.152 11.347 -2.679 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.312 7.838 -2.579 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.047 7.572 -1.461 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.405 8.439 -0.906 1.00 0.00 H new ATOM 623 N VAL A 39 -0.423 11.079 -0.214 1.00 0.00 N ATOM 624 CA VAL A 39 -1.360 11.486 0.826 1.00 0.00 C ATOM 625 C VAL A 39 -2.441 10.430 1.061 1.00 0.00 C ATOM 626 O VAL A 39 -2.674 10.023 2.199 1.00 0.00 O ATOM 627 CB VAL A 39 -2.027 12.837 0.493 1.00 0.00 C ATOM 628 CG1 VAL A 39 -2.842 12.743 -0.788 1.00 0.00 C ATOM 629 CG2 VAL A 39 -2.894 13.305 1.651 1.00 0.00 C ATOM 0 H VAL A 39 -0.786 11.157 -1.164 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.775 11.597 1.739 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.239 13.573 0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.301 13.709 -0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.189 12.463 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.621 11.990 -0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.356 14.259 1.397 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.671 12.566 1.845 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.277 13.426 2.542 1.00 0.00 H new ATOM 639 N GLU A 40 -3.100 9.987 -0.014 1.00 0.00 N ATOM 640 CA GLU A 40 -4.153 8.980 0.090 1.00 0.00 C ATOM 641 C GLU A 40 -4.974 8.908 -1.193 1.00 0.00 C ATOM 642 O GLU A 40 -5.165 9.908 -1.885 1.00 0.00 O ATOM 643 CB GLU A 40 -5.082 9.279 1.272 1.00 0.00 C ATOM 644 CG GLU A 40 -5.394 10.756 1.446 1.00 0.00 C ATOM 645 CD GLU A 40 -6.825 11.002 1.883 1.00 0.00 C ATOM 646 OE1 GLU A 40 -7.103 10.892 3.095 1.00 0.00 O ATOM 647 OE2 GLU A 40 -7.668 11.303 1.011 1.00 0.00 O ATOM 0 H GLU A 40 -2.921 10.311 -0.964 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.666 8.018 0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.016 8.733 1.136 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.624 8.903 2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.714 11.183 2.184 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.211 11.276 0.505 1.00 0.00 H new ATOM 654 N GLY A 41 -5.463 7.713 -1.489 1.00 0.00 N ATOM 655 CA GLY A 41 -6.276 7.498 -2.680 1.00 0.00 C ATOM 656 C GLY A 41 -7.200 6.305 -2.520 1.00 0.00 C ATOM 657 O GLY A 41 -7.429 5.842 -1.403 1.00 0.00 O ATOM 0 H GLY A 41 -5.312 6.878 -0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.867 8.391 -2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -5.626 7.342 -3.541 1.00 0.00 H new ATOM 661 N VAL A 42 -7.725 5.791 -3.631 1.00 0.00 N ATOM 662 CA VAL A 42 -8.615 4.635 -3.574 1.00 0.00 C ATOM 663 C VAL A 42 -7.803 3.361 -3.397 1.00 0.00 C ATOM 664 O VAL A 42 -7.145 2.891 -4.326 1.00 0.00 O ATOM 665 CB VAL A 42 -9.496 4.515 -4.831 1.00 0.00 C ATOM 666 CG1 VAL A 42 -10.456 5.689 -4.917 1.00 0.00 C ATOM 667 CG2 VAL A 42 -8.641 4.419 -6.084 1.00 0.00 C ATOM 0 H VAL A 42 -7.552 6.152 -4.569 1.00 0.00 H new ATOM 0 HA VAL A 42 -9.276 4.778 -2.719 1.00 0.00 H new ATOM 0 HB VAL A 42 -10.081 3.598 -4.756 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.072 5.590 -5.811 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.096 5.701 -4.035 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -9.890 6.619 -4.968 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.286 4.335 -6.959 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.024 5.313 -6.173 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -8.000 3.540 -6.020 1.00 0.00 H new ATOM 677 N TRP A 43 -7.832 2.831 -2.184 1.00 0.00 N ATOM 678 CA TRP A 43 -7.088 1.642 -1.837 1.00 0.00 C ATOM 679 C TRP A 43 -7.829 0.365 -2.228 1.00 0.00 C ATOM 680 O TRP A 43 -9.019 0.214 -1.953 1.00 0.00 O ATOM 681 CB TRP A 43 -6.832 1.678 -0.338 1.00 0.00 C ATOM 682 CG TRP A 43 -5.507 2.285 0.027 1.00 0.00 C ATOM 683 CD1 TRP A 43 -5.236 3.621 0.161 1.00 0.00 C ATOM 684 CD2 TRP A 43 -4.271 1.601 0.293 1.00 0.00 C ATOM 685 NE1 TRP A 43 -3.919 3.806 0.490 1.00 0.00 N ATOM 686 CE2 TRP A 43 -3.307 2.586 0.580 1.00 0.00 C ATOM 687 CE3 TRP A 43 -3.875 0.256 0.321 1.00 0.00 C ATOM 688 CZ2 TRP A 43 -1.990 2.270 0.887 1.00 0.00 C ATOM 689 CZ3 TRP A 43 -2.561 -0.040 0.627 1.00 0.00 C ATOM 690 CH2 TRP A 43 -1.641 0.960 0.905 1.00 0.00 C ATOM 0 H TRP A 43 -8.376 3.219 -1.413 1.00 0.00 H new ATOM 0 HA TRP A 43 -6.149 1.630 -2.390 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -7.628 2.244 0.145 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -6.879 0.663 0.056 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.957 4.414 0.027 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.468 4.708 0.643 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.582 -0.532 0.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.267 3.043 1.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.243 -1.072 0.650 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.623 0.689 1.141 1.00 0.00 H new ATOM 701 N THR A 44 -7.106 -0.552 -2.867 1.00 0.00 N ATOM 702 CA THR A 44 -7.676 -1.825 -3.298 1.00 0.00 C ATOM 703 C THR A 44 -6.626 -2.932 -3.236 1.00 0.00 C ATOM 704 O THR A 44 -5.432 -2.673 -3.376 1.00 0.00 O ATOM 705 CB THR A 44 -8.227 -1.707 -4.721 1.00 0.00 C ATOM 706 OG1 THR A 44 -7.173 -1.553 -5.654 1.00 0.00 O ATOM 707 CG2 THR A 44 -9.175 -0.541 -4.900 1.00 0.00 C ATOM 0 H THR A 44 -6.119 -0.435 -3.098 1.00 0.00 H new ATOM 0 HA THR A 44 -8.493 -2.080 -2.623 1.00 0.00 H new ATOM 0 HB THR A 44 -8.778 -2.631 -4.897 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.457 -1.016 -5.254 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.529 -0.515 -5.931 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.025 -0.656 -4.227 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.655 0.389 -4.671 1.00 0.00 H new ATOM 715 N TYR A 45 -7.077 -4.166 -3.027 1.00 0.00 N ATOM 716 CA TYR A 45 -6.165 -5.307 -2.950 1.00 0.00 C ATOM 717 C TYR A 45 -6.733 -6.517 -3.688 1.00 0.00 C ATOM 718 O TYR A 45 -7.937 -6.770 -3.656 1.00 0.00 O ATOM 719 CB TYR A 45 -5.863 -5.666 -1.486 1.00 0.00 C ATOM 720 CG TYR A 45 -5.300 -7.058 -1.290 1.00 0.00 C ATOM 721 CD1 TYR A 45 -3.975 -7.342 -1.593 1.00 0.00 C ATOM 722 CD2 TYR A 45 -6.096 -8.085 -0.800 1.00 0.00 C ATOM 723 CE1 TYR A 45 -3.458 -8.611 -1.412 1.00 0.00 C ATOM 724 CE2 TYR A 45 -5.587 -9.357 -0.616 1.00 0.00 C ATOM 725 CZ TYR A 45 -4.268 -9.615 -0.924 1.00 0.00 C ATOM 726 OH TYR A 45 -3.758 -10.879 -0.741 1.00 0.00 O ATOM 0 H TYR A 45 -8.062 -4.402 -2.908 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.232 -5.020 -3.436 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.155 -4.941 -1.085 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -6.780 -5.572 -0.904 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.338 -6.559 -1.976 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.130 -7.887 -0.559 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.425 -8.815 -1.652 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.219 -10.145 -0.233 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.027 -10.846 -0.089 1.00 0.00 H new ATOM 736 N LYS A 46 -5.851 -7.261 -4.349 1.00 0.00 N ATOM 737 CA LYS A 46 -6.252 -8.449 -5.092 1.00 0.00 C ATOM 738 C LYS A 46 -5.780 -9.713 -4.379 1.00 0.00 C ATOM 739 O LYS A 46 -4.645 -9.784 -3.907 1.00 0.00 O ATOM 740 CB LYS A 46 -5.683 -8.408 -6.511 1.00 0.00 C ATOM 741 CG LYS A 46 -5.950 -7.099 -7.236 1.00 0.00 C ATOM 742 CD LYS A 46 -5.228 -7.044 -8.574 1.00 0.00 C ATOM 743 CE LYS A 46 -4.405 -5.773 -8.713 1.00 0.00 C ATOM 744 NZ LYS A 46 -3.107 -5.870 -7.991 1.00 0.00 N ATOM 0 H LYS A 46 -4.852 -7.061 -4.385 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.340 -8.465 -5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.607 -8.576 -6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -6.111 -9.227 -7.089 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.022 -6.982 -7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.628 -6.265 -6.613 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.577 -7.913 -8.673 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.956 -7.097 -9.384 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.219 -5.575 -9.769 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.974 -4.928 -8.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.562 -4.997 -8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.284 -6.000 -6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.567 -6.681 -8.355 1.00 0.00 H new ATOM 758 N ASP A 47 -6.658 -10.707 -4.300 1.00 0.00 N ATOM 759 CA ASP A 47 -6.329 -11.967 -3.641 1.00 0.00 C ATOM 760 C ASP A 47 -5.769 -12.976 -4.639 1.00 0.00 C ATOM 761 O ASP A 47 -4.977 -13.839 -4.278 1.00 0.00 O ATOM 762 CB ASP A 47 -7.567 -12.548 -2.954 1.00 0.00 C ATOM 763 CG ASP A 47 -7.265 -13.829 -2.199 1.00 0.00 C ATOM 764 OD1 ASP A 47 -7.152 -14.885 -2.849 1.00 0.00 O ATOM 765 OD2 ASP A 47 -7.141 -13.770 -0.957 1.00 0.00 O ATOM 0 H ASP A 47 -7.602 -10.665 -4.684 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.566 -11.764 -2.890 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.975 -11.810 -2.263 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.336 -12.743 -3.702 1.00 0.00 H new ATOM 770 N GLU A 48 -6.193 -12.856 -5.893 1.00 0.00 N ATOM 771 CA GLU A 48 -5.743 -13.750 -6.946 1.00 0.00 C ATOM 772 C GLU A 48 -4.217 -13.851 -6.981 1.00 0.00 C ATOM 773 O GLU A 48 -3.662 -14.899 -7.291 1.00 0.00 O ATOM 774 CB GLU A 48 -6.265 -13.284 -8.305 1.00 0.00 C ATOM 775 CG GLU A 48 -6.401 -14.408 -9.323 1.00 0.00 C ATOM 776 CD GLU A 48 -7.827 -14.909 -9.441 1.00 0.00 C ATOM 777 OE1 GLU A 48 -8.339 -15.478 -8.453 1.00 0.00 O ATOM 778 OE2 GLU A 48 -8.427 -14.746 -10.524 1.00 0.00 O ATOM 0 H GLU A 48 -6.852 -12.142 -6.203 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.144 -14.740 -6.729 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.237 -12.809 -8.168 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.592 -12.524 -8.703 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.060 -14.056 -10.297 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.750 -15.235 -9.037 1.00 0.00 H new ATOM 785 N ILE A 49 -3.546 -12.750 -6.660 1.00 0.00 N ATOM 786 CA ILE A 49 -2.087 -12.719 -6.658 1.00 0.00 C ATOM 787 C ILE A 49 -1.540 -11.930 -5.464 1.00 0.00 C ATOM 788 O ILE A 49 -0.355 -11.598 -5.430 1.00 0.00 O ATOM 789 CB ILE A 49 -1.533 -12.106 -7.959 1.00 0.00 C ATOM 790 CG1 ILE A 49 -2.008 -10.658 -8.114 1.00 0.00 C ATOM 791 CG2 ILE A 49 -1.950 -12.938 -9.160 1.00 0.00 C ATOM 792 CD1 ILE A 49 -3.490 -10.526 -8.398 1.00 0.00 C ATOM 0 H ILE A 49 -3.988 -11.869 -6.398 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.758 -13.755 -6.581 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.444 -12.106 -7.904 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.772 -10.109 -7.202 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.450 -10.187 -8.923 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.550 -12.490 -10.070 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.562 -13.951 -9.053 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.038 -12.971 -9.220 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -3.749 -9.472 -8.495 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.730 -11.045 -9.326 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.058 -10.966 -7.578 1.00 0.00 H new ATOM 804 N LYS A 50 -2.399 -11.654 -4.489 1.00 0.00 N ATOM 805 CA LYS A 50 -1.990 -10.912 -3.298 1.00 0.00 C ATOM 806 C LYS A 50 -1.199 -9.661 -3.669 1.00 0.00 C ATOM 807 O LYS A 50 0.027 -9.624 -3.535 1.00 0.00 O ATOM 808 CB LYS A 50 -1.154 -11.805 -2.381 1.00 0.00 C ATOM 809 CG LYS A 50 -1.748 -13.181 -2.172 1.00 0.00 C ATOM 810 CD LYS A 50 -0.961 -13.977 -1.144 1.00 0.00 C ATOM 811 CE LYS A 50 -0.767 -15.423 -1.583 1.00 0.00 C ATOM 812 NZ LYS A 50 -0.946 -16.378 -0.454 1.00 0.00 N ATOM 0 H LYS A 50 -3.381 -11.931 -4.498 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.892 -10.600 -2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.154 -11.910 -2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.043 -11.315 -1.414 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.783 -13.086 -1.845 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.761 -13.720 -3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.011 -13.510 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.483 -13.953 -0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.478 -15.660 -2.374 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.231 -15.543 -2.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.805 -17.350 -0.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.251 -16.169 0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.907 -16.283 -0.068 1.00 0.00 H new ATOM 826 N THR A 51 -1.903 -8.636 -4.140 1.00 0.00 N ATOM 827 CA THR A 51 -1.258 -7.388 -4.530 1.00 0.00 C ATOM 828 C THR A 51 -2.144 -6.189 -4.217 1.00 0.00 C ATOM 829 O THR A 51 -3.301 -6.132 -4.630 1.00 0.00 O ATOM 830 CB THR A 51 -0.918 -7.412 -6.021 1.00 0.00 C ATOM 831 OG1 THR A 51 -0.098 -8.526 -6.331 1.00 0.00 O ATOM 832 CG2 THR A 51 -0.199 -6.166 -6.492 1.00 0.00 C ATOM 0 H THR A 51 -2.916 -8.645 -4.260 1.00 0.00 H new ATOM 0 HA THR A 51 -0.338 -7.291 -3.954 1.00 0.00 H new ATOM 0 HB THR A 51 -1.877 -7.473 -6.535 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.107 -8.525 -7.289 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.012 -6.249 -7.558 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.828 -5.294 -6.313 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.737 -6.057 -5.944 1.00 0.00 H new ATOM 840 N PHE A 52 -1.585 -5.229 -3.489 1.00 0.00 N ATOM 841 CA PHE A 52 -2.313 -4.024 -3.121 1.00 0.00 C ATOM 842 C PHE A 52 -2.059 -2.918 -4.138 1.00 0.00 C ATOM 843 O PHE A 52 -0.956 -2.781 -4.662 1.00 0.00 O ATOM 844 CB PHE A 52 -1.902 -3.566 -1.722 1.00 0.00 C ATOM 845 CG PHE A 52 -2.920 -3.867 -0.663 1.00 0.00 C ATOM 846 CD1 PHE A 52 -2.889 -5.070 0.024 1.00 0.00 C ATOM 847 CD2 PHE A 52 -3.904 -2.946 -0.352 1.00 0.00 C ATOM 848 CE1 PHE A 52 -3.825 -5.348 1.003 1.00 0.00 C ATOM 849 CE2 PHE A 52 -4.844 -3.216 0.625 1.00 0.00 C ATOM 850 CZ PHE A 52 -4.804 -4.419 1.304 1.00 0.00 C ATOM 0 H PHE A 52 -0.627 -5.264 -3.142 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.380 -4.249 -3.115 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.961 -4.046 -1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.718 -2.492 -1.741 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.126 -5.798 -0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.938 -2.004 -0.879 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.792 -6.289 1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.608 -2.489 0.857 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.536 -4.633 2.068 1.00 0.00 H new ATOM 860 N THR A 53 -3.092 -2.145 -4.422 1.00 0.00 N ATOM 861 CA THR A 53 -2.985 -1.057 -5.392 1.00 0.00 C ATOM 862 C THR A 53 -3.815 0.157 -4.982 1.00 0.00 C ATOM 863 O THR A 53 -4.938 0.020 -4.498 1.00 0.00 O ATOM 864 CB THR A 53 -3.423 -1.539 -6.775 1.00 0.00 C ATOM 865 OG1 THR A 53 -2.689 -2.687 -7.162 1.00 0.00 O ATOM 866 CG2 THR A 53 -3.248 -0.495 -7.857 1.00 0.00 C ATOM 0 H THR A 53 -4.015 -2.246 -3.999 1.00 0.00 H new ATOM 0 HA THR A 53 -1.939 -0.751 -5.424 1.00 0.00 H new ATOM 0 HB THR A 53 -4.485 -1.764 -6.679 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.985 -2.981 -8.049 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.578 -0.903 -8.813 1.00 0.00 H new ATOM 0 HG22 THR A 53 -3.843 0.385 -7.613 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.197 -0.215 -7.925 1.00 0.00 H new ATOM 874 N VAL A 54 -3.262 1.347 -5.207 1.00 0.00 N ATOM 875 CA VAL A 54 -3.962 2.590 -4.890 1.00 0.00 C ATOM 876 C VAL A 54 -4.075 3.474 -6.132 1.00 0.00 C ATOM 877 O VAL A 54 -3.173 3.496 -6.970 1.00 0.00 O ATOM 878 CB VAL A 54 -3.281 3.374 -3.731 1.00 0.00 C ATOM 879 CG1 VAL A 54 -2.623 4.666 -4.227 1.00 0.00 C ATOM 880 CG2 VAL A 54 -4.306 3.695 -2.647 1.00 0.00 C ATOM 0 H VAL A 54 -2.333 1.477 -5.607 1.00 0.00 H new ATOM 0 HA VAL A 54 -4.961 2.315 -4.552 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.497 2.740 -3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.159 5.184 -3.387 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.863 4.425 -4.970 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.379 5.310 -4.677 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.822 4.244 -1.839 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.105 4.303 -3.071 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.724 2.768 -2.256 1.00 0.00 H new ATOM 890 N THR A 55 -5.179 4.203 -6.241 1.00 0.00 N ATOM 891 CA THR A 55 -5.396 5.087 -7.378 1.00 0.00 C ATOM 892 C THR A 55 -5.825 6.476 -6.914 1.00 0.00 C ATOM 893 O THR A 55 -6.456 6.624 -5.867 1.00 0.00 O ATOM 894 CB THR A 55 -6.449 4.502 -8.323 1.00 0.00 C ATOM 895 OG1 THR A 55 -6.579 3.105 -8.126 1.00 0.00 O ATOM 896 CG2 THR A 55 -6.131 4.731 -9.785 1.00 0.00 C ATOM 0 H THR A 55 -5.936 4.199 -5.557 1.00 0.00 H new ATOM 0 HA THR A 55 -4.452 5.178 -7.916 1.00 0.00 H new ATOM 0 HB THR A 55 -7.376 5.022 -8.082 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.258 2.750 -8.738 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.916 4.292 -10.401 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.072 5.802 -9.981 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.176 4.264 -10.027 1.00 0.00 H new ATOM 904 N GLU A 56 -5.474 7.492 -7.700 1.00 0.00 N ATOM 905 CA GLU A 56 -5.817 8.877 -7.378 1.00 0.00 C ATOM 906 C GLU A 56 -5.544 9.190 -5.908 1.00 0.00 C ATOM 907 O GLU A 56 -6.207 10.097 -5.364 1.00 0.00 O ATOM 908 CB GLU A 56 -7.286 9.155 -7.709 1.00 0.00 C ATOM 909 CG GLU A 56 -8.268 8.393 -6.836 1.00 0.00 C ATOM 910 CD GLU A 56 -9.646 9.025 -6.821 1.00 0.00 C ATOM 911 OE1 GLU A 56 -10.041 9.612 -7.851 1.00 0.00 O ATOM 912 OE2 GLU A 56 -10.331 8.933 -5.781 1.00 0.00 O ATOM 913 OXT GLU A 56 -4.668 8.525 -5.314 1.00 0.00 O ATOM 0 H GLU A 56 -4.950 7.382 -8.568 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.186 9.525 -7.986 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -7.476 10.223 -7.605 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -7.468 8.899 -8.753 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.347 7.367 -7.195 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.883 8.346 -5.817 1.00 0.00 H new