USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 1 GLN : amide:sc= -0.751 K(o=-0.75,f=-2.7!) USER MOD Single : A 1 GLN N :NH3+ -139:sc= 0.00141 (180deg=-0.0549) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.653 K(o=-0.65,f=-2.1!) USER MOD Single : A 23 TYR OH : rot -101:sc= 0.613 USER MOD Single : A 26 CYS SG : rot 66:sc= -3.96! USER MOD Single : A 28 LYS NZ :NH3+ 131:sc= 0.202 (180deg=-0.22!) USER MOD Single : A 29 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.15) USER MOD Single : A 31 ASN : amide:sc= -0.0671 X(o=-0.067,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.129 K(o=-0.13,f=-2!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -2.86 K(o=-2.9,f=-11!) USER MOD Single : A 41 ASN : amide:sc= -0.539 K(o=-0.54,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 31.966 -6.079 -11.492 1.00 0.00 N ATOM 2 CA GLN A 1 32.386 -4.690 -11.598 1.00 0.00 C ATOM 3 C GLN A 1 32.580 -4.093 -10.196 1.00 0.00 C ATOM 4 O GLN A 1 33.631 -3.577 -9.858 1.00 0.00 O ATOM 5 CB GLN A 1 31.402 -3.823 -12.425 1.00 0.00 C ATOM 6 CG GLN A 1 32.065 -3.048 -13.575 1.00 0.00 C ATOM 7 CD GLN A 1 33.158 -2.092 -13.064 1.00 0.00 C ATOM 8 OE1 GLN A 1 32.893 -1.042 -12.523 1.00 0.00 O ATOM 9 NE2 GLN A 1 34.404 -2.584 -13.222 1.00 0.00 N ATOM 0 H1 GLN A 1 32.459 -6.647 -12.210 1.00 0.00 H new ATOM 0 H2 GLN A 1 32.199 -6.441 -10.545 1.00 0.00 H new ATOM 0 H3 GLN A 1 30.939 -6.144 -11.645 1.00 0.00 H new ATOM 0 HA GLN A 1 33.334 -4.682 -12.136 1.00 0.00 H new ATOM 0 HB2 GLN A 1 30.624 -4.467 -12.836 1.00 0.00 H new ATOM 0 HB3 GLN A 1 30.911 -3.114 -11.759 1.00 0.00 H new ATOM 0 HG2 GLN A 1 32.500 -3.752 -14.284 1.00 0.00 H new ATOM 0 HG3 GLN A 1 31.308 -2.479 -14.114 1.00 0.00 H new ATOM 0 HE21 GLN A 1 34.543 -3.479 -13.691 1.00 0.00 H new ATOM 0 HE22 GLN A 1 35.207 -2.061 -12.873 1.00 0.00 H new ATOM 20 N GLU A 2 31.467 -4.220 -9.437 1.00 0.00 N ATOM 21 CA GLU A 2 31.315 -3.788 -8.050 1.00 0.00 C ATOM 22 C GLU A 2 31.065 -2.285 -7.890 1.00 0.00 C ATOM 23 O GLU A 2 30.857 -1.854 -6.768 1.00 0.00 O ATOM 24 CB GLU A 2 32.465 -4.223 -7.121 1.00 0.00 C ATOM 25 CG GLU A 2 32.886 -5.693 -7.232 1.00 0.00 C ATOM 26 CD GLU A 2 31.716 -6.676 -7.440 1.00 0.00 C ATOM 27 OE1 GLU A 2 30.857 -6.760 -6.564 1.00 0.00 O ATOM 28 OE2 GLU A 2 31.677 -7.344 -8.475 1.00 0.00 O ATOM 0 H GLU A 2 30.617 -4.648 -9.803 1.00 0.00 H new ATOM 0 HA GLU A 2 30.415 -4.316 -7.733 1.00 0.00 H new ATOM 0 HB2 GLU A 2 33.333 -3.598 -7.330 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.170 -4.025 -6.090 1.00 0.00 H new ATOM 0 HG2 GLU A 2 33.584 -5.797 -8.063 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.424 -5.974 -6.327 1.00 0.00 H new ATOM 35 N LYS A 3 31.080 -1.535 -9.026 1.00 0.00 N ATOM 36 CA LYS A 3 30.863 -0.076 -9.099 1.00 0.00 C ATOM 37 C LYS A 3 29.716 0.459 -8.218 1.00 0.00 C ATOM 38 O LYS A 3 29.728 1.607 -7.798 1.00 0.00 O ATOM 39 CB LYS A 3 30.656 0.346 -10.555 1.00 0.00 C ATOM 40 CG LYS A 3 29.565 -0.458 -11.289 1.00 0.00 C ATOM 41 CD LYS A 3 28.384 0.418 -11.712 1.00 0.00 C ATOM 42 CE LYS A 3 27.251 -0.382 -12.360 1.00 0.00 C ATOM 43 NZ LYS A 3 26.452 -1.104 -11.375 1.00 0.00 N ATOM 0 H LYS A 3 31.250 -1.950 -9.942 1.00 0.00 H new ATOM 0 HA LYS A 3 31.767 0.375 -8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 3 30.395 1.404 -10.583 1.00 0.00 H new ATOM 0 HB3 LYS A 3 31.598 0.236 -11.092 1.00 0.00 H new ATOM 0 HG2 LYS A 3 29.997 -0.932 -12.170 1.00 0.00 H new ATOM 0 HG3 LYS A 3 29.207 -1.258 -10.640 1.00 0.00 H new ATOM 0 HD2 LYS A 3 27.997 0.944 -10.839 1.00 0.00 H new ATOM 0 HD3 LYS A 3 28.733 1.176 -12.413 1.00 0.00 H new ATOM 0 HE2 LYS A 3 26.607 0.294 -12.923 1.00 0.00 H new ATOM 0 HE3 LYS A 3 27.671 -1.090 -13.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 25.697 -1.631 -11.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 27.060 -1.769 -10.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 26.029 -0.427 -10.708 1.00 0.00 H new ATOM 57 N GLU A 4 28.755 -0.447 -7.964 1.00 0.00 N ATOM 58 CA GLU A 4 27.613 -0.175 -7.099 1.00 0.00 C ATOM 59 C GLU A 4 28.040 0.143 -5.654 1.00 0.00 C ATOM 60 O GLU A 4 27.648 1.136 -5.069 1.00 0.00 O ATOM 61 CB GLU A 4 26.723 -1.430 -7.092 1.00 0.00 C ATOM 62 CG GLU A 4 25.311 -1.088 -7.557 1.00 0.00 C ATOM 63 CD GLU A 4 24.312 -2.227 -7.295 1.00 0.00 C ATOM 64 OE1 GLU A 4 24.306 -2.769 -6.189 1.00 0.00 O ATOM 65 OE2 GLU A 4 23.542 -2.555 -8.197 1.00 0.00 O ATOM 0 H GLU A 4 28.756 -1.388 -8.358 1.00 0.00 H new ATOM 0 HA GLU A 4 27.084 0.698 -7.483 1.00 0.00 H new ATOM 0 HB2 GLU A 4 27.152 -2.191 -7.744 1.00 0.00 H new ATOM 0 HB3 GLU A 4 26.689 -1.853 -6.088 1.00 0.00 H new ATOM 0 HG2 GLU A 4 24.972 -0.187 -7.046 1.00 0.00 H new ATOM 0 HG3 GLU A 4 25.328 -0.862 -8.623 1.00 0.00 H new ATOM 72 N ALA A 5 28.872 -0.783 -5.129 1.00 0.00 N ATOM 73 CA ALA A 5 29.437 -0.547 -3.812 1.00 0.00 C ATOM 74 C ALA A 5 30.516 0.533 -3.883 1.00 0.00 C ATOM 75 O ALA A 5 30.837 1.112 -2.859 1.00 0.00 O ATOM 76 CB ALA A 5 30.027 -1.826 -3.219 1.00 0.00 C ATOM 0 H ALA A 5 29.148 -1.655 -5.581 1.00 0.00 H new ATOM 0 HA ALA A 5 28.629 -0.211 -3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.441 -1.613 -2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 5 29.245 -2.580 -3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.817 -2.199 -3.871 1.00 0.00 H new ATOM 82 N ILE A 6 31.068 0.808 -5.080 1.00 0.00 N ATOM 83 CA ILE A 6 32.168 1.779 -5.145 1.00 0.00 C ATOM 84 C ILE A 6 31.703 3.200 -4.818 1.00 0.00 C ATOM 85 O ILE A 6 32.378 3.916 -4.094 1.00 0.00 O ATOM 86 CB ILE A 6 32.939 1.691 -6.464 1.00 0.00 C ATOM 87 CG1 ILE A 6 33.383 0.241 -6.690 1.00 0.00 C ATOM 88 CG2 ILE A 6 34.149 2.629 -6.487 1.00 0.00 C ATOM 89 CD1 ILE A 6 34.306 0.061 -7.893 1.00 0.00 C ATOM 0 H ILE A 6 30.787 0.395 -5.970 1.00 0.00 H new ATOM 0 HA ILE A 6 32.878 1.508 -4.364 1.00 0.00 H new ATOM 0 HB ILE A 6 32.276 2.008 -7.269 1.00 0.00 H new ATOM 0 HG12 ILE A 6 33.893 -0.117 -5.796 1.00 0.00 H new ATOM 0 HG13 ILE A 6 32.500 -0.383 -6.825 1.00 0.00 H new ATOM 0 HG21 ILE A 6 34.666 2.533 -7.442 1.00 0.00 H new ATOM 0 HG22 ILE A 6 33.814 3.658 -6.358 1.00 0.00 H new ATOM 0 HG23 ILE A 6 34.830 2.365 -5.678 1.00 0.00 H new ATOM 0 HD11 ILE A 6 34.578 -0.990 -7.989 1.00 0.00 H new ATOM 0 HD12 ILE A 6 33.793 0.387 -8.798 1.00 0.00 H new ATOM 0 HD13 ILE A 6 35.207 0.657 -7.752 1.00 0.00 H new ATOM 101 N GLU A 7 30.528 3.565 -5.353 1.00 0.00 N ATOM 102 CA GLU A 7 29.987 4.887 -5.057 1.00 0.00 C ATOM 103 C GLU A 7 29.489 4.995 -3.600 1.00 0.00 C ATOM 104 O GLU A 7 29.318 6.085 -3.085 1.00 0.00 O ATOM 105 CB GLU A 7 28.864 5.202 -6.055 1.00 0.00 C ATOM 106 CG GLU A 7 27.672 4.240 -5.948 1.00 0.00 C ATOM 107 CD GLU A 7 26.616 4.521 -7.031 1.00 0.00 C ATOM 108 OE1 GLU A 7 25.853 5.476 -6.880 1.00 0.00 O ATOM 109 OE2 GLU A 7 26.564 3.779 -8.010 1.00 0.00 O ATOM 0 H GLU A 7 29.958 2.985 -5.968 1.00 0.00 H new ATOM 0 HA GLU A 7 30.784 5.623 -5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.516 6.222 -5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.265 5.162 -7.068 1.00 0.00 H new ATOM 0 HG2 GLU A 7 28.024 3.213 -6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.216 4.333 -4.962 1.00 0.00 H new ATOM 116 N ARG A 8 29.282 3.807 -2.983 1.00 0.00 N ATOM 117 CA ARG A 8 28.811 3.731 -1.605 1.00 0.00 C ATOM 118 C ARG A 8 29.984 3.922 -0.635 1.00 0.00 C ATOM 119 O ARG A 8 29.959 4.807 0.200 1.00 0.00 O ATOM 120 CB ARG A 8 28.121 2.374 -1.384 1.00 0.00 C ATOM 121 CG ARG A 8 26.716 2.482 -0.764 1.00 0.00 C ATOM 122 CD ARG A 8 25.615 2.010 -1.718 1.00 0.00 C ATOM 123 NE ARG A 8 24.465 1.515 -0.973 1.00 0.00 N ATOM 124 CZ ARG A 8 23.468 2.293 -0.500 1.00 0.00 C ATOM 125 NH1 ARG A 8 23.460 3.610 -0.689 1.00 0.00 N ATOM 126 NH2 ARG A 8 22.475 1.714 0.167 1.00 0.00 N ATOM 0 H ARG A 8 29.436 2.901 -3.426 1.00 0.00 H new ATOM 0 HA ARG A 8 28.090 4.526 -1.414 1.00 0.00 H new ATOM 0 HB2 ARG A 8 28.047 1.855 -2.340 1.00 0.00 H new ATOM 0 HB3 ARG A 8 28.747 1.760 -0.736 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.679 1.889 0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 8 26.527 3.517 -0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 8 25.309 2.833 -2.364 1.00 0.00 H new ATOM 0 HD3 ARG A 8 26.001 1.223 -2.366 1.00 0.00 H new ATOM 0 HE ARG A 8 24.409 0.512 -0.797 1.00 0.00 H new ATOM 0 HH11 ARG A 8 24.220 4.056 -1.202 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.694 4.173 -0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 8 22.478 0.704 0.311 1.00 0.00 H new ATOM 0 HH22 ARG A 8 21.710 2.279 0.535 1.00 0.00 H new ATOM 140 N LEU A 9 30.992 3.042 -0.840 1.00 0.00 N ATOM 141 CA LEU A 9 32.290 3.008 -0.171 1.00 0.00 C ATOM 142 C LEU A 9 32.902 4.435 -0.183 1.00 0.00 C ATOM 143 O LEU A 9 33.279 4.970 0.848 1.00 0.00 O ATOM 144 CB LEU A 9 33.180 1.950 -0.850 1.00 0.00 C ATOM 145 CG LEU A 9 32.647 0.498 -0.784 1.00 0.00 C ATOM 146 CD1 LEU A 9 33.164 -0.330 -1.968 1.00 0.00 C ATOM 147 CD2 LEU A 9 32.962 -0.218 0.522 1.00 0.00 C ATOM 0 H LEU A 9 30.902 2.292 -1.525 1.00 0.00 H new ATOM 0 HA LEU A 9 32.194 2.714 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.309 2.225 -1.897 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.167 1.979 -0.389 1.00 0.00 H new ATOM 0 HG LEU A 9 31.562 0.586 -0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 9 32.775 -1.346 -1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.831 0.123 -2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 9 34.253 -0.356 -1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 9 32.556 -1.229 0.490 1.00 0.00 H new ATOM 0 HD22 LEU A 9 34.042 -0.265 0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 9 32.514 0.327 1.353 1.00 0.00 H new ATOM 159 N LYS A 10 32.918 5.043 -1.386 1.00 0.00 N ATOM 160 CA LYS A 10 33.402 6.423 -1.542 1.00 0.00 C ATOM 161 C LYS A 10 32.505 7.455 -0.826 1.00 0.00 C ATOM 162 O LYS A 10 32.984 8.444 -0.299 1.00 0.00 O ATOM 163 CB LYS A 10 33.434 6.777 -3.029 1.00 0.00 C ATOM 164 CG LYS A 10 34.484 5.990 -3.797 1.00 0.00 C ATOM 165 CD LYS A 10 34.291 6.128 -5.301 1.00 0.00 C ATOM 166 CE LYS A 10 34.762 7.477 -5.845 1.00 0.00 C ATOM 167 NZ LYS A 10 34.056 7.766 -7.085 1.00 0.00 N ATOM 0 H LYS A 10 32.605 4.604 -2.252 1.00 0.00 H new ATOM 0 HA LYS A 10 34.394 6.466 -1.093 1.00 0.00 H new ATOM 0 HB2 LYS A 10 32.453 6.587 -3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 10 33.631 7.843 -3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 10 35.478 6.342 -3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 10 34.430 4.938 -3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 10 34.835 5.330 -5.806 1.00 0.00 H new ATOM 0 HD3 LYS A 10 33.236 5.995 -5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 10 34.574 8.263 -5.114 1.00 0.00 H new ATOM 0 HE3 LYS A 10 35.837 7.456 -6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 34.373 8.683 -7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 34.257 7.020 -7.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 33.033 7.802 -6.902 1.00 0.00 H new ATOM 181 N ALA A 11 31.183 7.165 -0.854 1.00 0.00 N ATOM 182 CA ALA A 11 30.200 8.070 -0.253 1.00 0.00 C ATOM 183 C ALA A 11 30.329 8.162 1.281 1.00 0.00 C ATOM 184 O ALA A 11 29.862 9.120 1.877 1.00 0.00 O ATOM 185 CB ALA A 11 28.773 7.652 -0.628 1.00 0.00 C ATOM 0 H ALA A 11 30.787 6.327 -1.279 1.00 0.00 H new ATOM 0 HA ALA A 11 30.410 9.060 -0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 11 28.061 8.338 -0.170 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.659 7.680 -1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.584 6.640 -0.269 1.00 0.00 H new ATOM 191 N LEU A 12 30.999 7.147 1.879 1.00 0.00 N ATOM 192 CA LEU A 12 31.264 7.175 3.315 1.00 0.00 C ATOM 193 C LEU A 12 32.421 8.160 3.671 1.00 0.00 C ATOM 194 O LEU A 12 32.798 8.262 4.828 1.00 0.00 O ATOM 195 CB LEU A 12 31.619 5.755 3.797 1.00 0.00 C ATOM 196 CG LEU A 12 30.482 4.703 3.858 1.00 0.00 C ATOM 197 CD1 LEU A 12 30.614 3.676 2.731 1.00 0.00 C ATOM 198 CD2 LEU A 12 30.507 3.929 5.180 1.00 0.00 C ATOM 0 H LEU A 12 31.353 6.323 1.393 1.00 0.00 H new ATOM 0 HA LEU A 12 30.364 7.527 3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 12 32.400 5.366 3.144 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.051 5.839 4.794 1.00 0.00 H new ATOM 0 HG LEU A 12 29.549 5.258 3.761 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.802 2.952 2.801 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.565 4.184 1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.570 3.159 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.697 3.200 5.190 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.462 3.413 5.281 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.380 4.623 6.011 1.00 0.00 H new ATOM 210 N GLY A 13 32.944 8.874 2.639 1.00 0.00 N ATOM 211 CA GLY A 13 33.977 9.898 2.825 1.00 0.00 C ATOM 212 C GLY A 13 35.378 9.398 2.443 1.00 0.00 C ATOM 213 O GLY A 13 36.378 9.898 2.938 1.00 0.00 O ATOM 0 H GLY A 13 32.657 8.749 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.730 10.772 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 13 33.981 10.220 3.866 1.00 0.00 H new ATOM 217 N PHE A 14 35.373 8.370 1.557 1.00 0.00 N ATOM 218 CA PHE A 14 36.596 7.660 1.179 1.00 0.00 C ATOM 219 C PHE A 14 36.945 8.032 -0.276 1.00 0.00 C ATOM 220 O PHE A 14 36.716 9.161 -0.698 1.00 0.00 O ATOM 221 CB PHE A 14 36.376 6.143 1.389 1.00 0.00 C ATOM 222 CG PHE A 14 35.866 5.791 2.769 1.00 0.00 C ATOM 223 CD1 PHE A 14 36.102 6.608 3.879 1.00 0.00 C ATOM 224 CD2 PHE A 14 35.086 4.653 2.934 1.00 0.00 C ATOM 225 CE1 PHE A 14 35.471 6.353 5.085 1.00 0.00 C ATOM 226 CE2 PHE A 14 34.452 4.399 4.140 1.00 0.00 C ATOM 227 CZ PHE A 14 34.622 5.272 5.210 1.00 0.00 C ATOM 0 H PHE A 14 34.531 8.023 1.098 1.00 0.00 H new ATOM 0 HA PHE A 14 37.445 7.947 1.800 1.00 0.00 H new ATOM 0 HB2 PHE A 14 35.666 5.781 0.645 1.00 0.00 H new ATOM 0 HB3 PHE A 14 37.316 5.620 1.214 1.00 0.00 H new ATOM 0 HD1 PHE A 14 36.781 7.444 3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.973 3.959 2.114 1.00 0.00 H new ATOM 0 HE1 PHE A 14 35.644 7.002 5.931 1.00 0.00 H new ATOM 0 HE2 PHE A 14 33.827 3.525 4.249 1.00 0.00 H new ATOM 0 HZ PHE A 14 34.091 5.104 6.136 1.00 0.00 H new ATOM 237 N GLU A 15 37.516 7.047 -1.007 1.00 0.00 N ATOM 238 CA GLU A 15 38.004 7.285 -2.365 1.00 0.00 C ATOM 239 C GLU A 15 38.200 5.933 -3.057 1.00 0.00 C ATOM 240 O GLU A 15 38.652 4.977 -2.440 1.00 0.00 O ATOM 241 CB GLU A 15 39.327 8.080 -2.318 1.00 0.00 C ATOM 242 CG GLU A 15 39.652 8.793 -3.637 1.00 0.00 C ATOM 243 CD GLU A 15 40.810 9.810 -3.521 1.00 0.00 C ATOM 244 OE1 GLU A 15 41.561 9.766 -2.545 1.00 0.00 O ATOM 245 OE2 GLU A 15 40.944 10.643 -4.417 1.00 0.00 O ATOM 0 H GLU A 15 37.645 6.092 -0.674 1.00 0.00 H new ATOM 0 HA GLU A 15 37.281 7.875 -2.928 1.00 0.00 H new ATOM 0 HB2 GLU A 15 39.271 8.818 -1.518 1.00 0.00 H new ATOM 0 HB3 GLU A 15 40.143 7.401 -2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 15 39.908 8.048 -4.390 1.00 0.00 H new ATOM 0 HG3 GLU A 15 38.760 9.310 -3.991 1.00 0.00 H new ATOM 252 N GLU A 16 37.829 5.930 -4.355 1.00 0.00 N ATOM 253 CA GLU A 16 37.809 4.791 -5.281 1.00 0.00 C ATOM 254 C GLU A 16 39.013 3.812 -5.141 1.00 0.00 C ATOM 255 O GLU A 16 38.885 2.625 -5.405 1.00 0.00 O ATOM 256 CB GLU A 16 37.646 5.360 -6.708 1.00 0.00 C ATOM 257 CG GLU A 16 38.331 4.616 -7.867 1.00 0.00 C ATOM 258 CD GLU A 16 37.721 3.253 -8.239 1.00 0.00 C ATOM 259 OE1 GLU A 16 36.906 2.730 -7.483 1.00 0.00 O ATOM 260 OE2 GLU A 16 38.069 2.724 -9.289 1.00 0.00 O ATOM 0 H GLU A 16 37.514 6.787 -4.810 1.00 0.00 H new ATOM 0 HA GLU A 16 36.964 4.151 -5.029 1.00 0.00 H new ATOM 0 HB2 GLU A 16 36.579 5.409 -6.927 1.00 0.00 H new ATOM 0 HB3 GLU A 16 38.018 6.384 -6.703 1.00 0.00 H new ATOM 0 HG2 GLU A 16 38.309 5.256 -8.749 1.00 0.00 H new ATOM 0 HG3 GLU A 16 39.379 4.466 -7.609 1.00 0.00 H new ATOM 267 N SER A 17 40.169 4.359 -4.722 1.00 0.00 N ATOM 268 CA SER A 17 41.373 3.550 -4.589 1.00 0.00 C ATOM 269 C SER A 17 41.372 2.764 -3.270 1.00 0.00 C ATOM 270 O SER A 17 41.572 1.563 -3.273 1.00 0.00 O ATOM 271 CB SER A 17 42.582 4.492 -4.646 1.00 0.00 C ATOM 272 OG SER A 17 43.161 4.553 -5.934 1.00 0.00 O ATOM 0 H SER A 17 40.285 5.342 -4.476 1.00 0.00 H new ATOM 0 HA SER A 17 41.416 2.821 -5.398 1.00 0.00 H new ATOM 0 HB2 SER A 17 42.274 5.492 -4.342 1.00 0.00 H new ATOM 0 HB3 SER A 17 43.332 4.158 -3.929 1.00 0.00 H new ATOM 0 HG SER A 17 43.925 5.166 -5.920 1.00 0.00 H new ATOM 278 N LEU A 18 41.139 3.502 -2.154 1.00 0.00 N ATOM 279 CA LEU A 18 41.084 2.825 -0.853 1.00 0.00 C ATOM 280 C LEU A 18 39.876 1.891 -0.780 1.00 0.00 C ATOM 281 O LEU A 18 39.875 0.938 0.005 1.00 0.00 O ATOM 282 CB LEU A 18 41.181 3.824 0.319 1.00 0.00 C ATOM 283 CG LEU A 18 39.900 4.544 0.804 1.00 0.00 C ATOM 284 CD1 LEU A 18 39.607 4.253 2.274 1.00 0.00 C ATOM 285 CD2 LEU A 18 40.029 6.060 0.663 1.00 0.00 C ATOM 0 H LEU A 18 40.994 4.511 -2.134 1.00 0.00 H new ATOM 0 HA LEU A 18 41.964 2.190 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 18 41.600 3.290 1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 18 41.902 4.591 0.038 1.00 0.00 H new ATOM 0 HG LEU A 18 39.091 4.166 0.179 1.00 0.00 H new ATOM 0 HD11 LEU A 18 38.700 4.777 2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 18 39.469 3.181 2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 18 40.442 4.593 2.886 1.00 0.00 H new ATOM 0 HD21 LEU A 18 39.113 6.537 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 18 40.871 6.411 1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 18 40.195 6.315 -0.384 1.00 0.00 H new ATOM 297 N VAL A 19 38.896 2.204 -1.638 1.00 0.00 N ATOM 298 CA VAL A 19 37.605 1.550 -1.779 1.00 0.00 C ATOM 299 C VAL A 19 37.749 0.192 -2.469 1.00 0.00 C ATOM 300 O VAL A 19 37.342 -0.823 -1.939 1.00 0.00 O ATOM 301 CB VAL A 19 36.712 2.521 -2.568 1.00 0.00 C ATOM 302 CG1 VAL A 19 35.545 1.840 -3.283 1.00 0.00 C ATOM 303 CG2 VAL A 19 36.226 3.672 -1.667 1.00 0.00 C ATOM 0 H VAL A 19 39.000 2.977 -2.295 1.00 0.00 H new ATOM 0 HA VAL A 19 37.157 1.333 -0.809 1.00 0.00 H new ATOM 0 HB VAL A 19 37.337 2.935 -3.359 1.00 0.00 H new ATOM 0 HG11 VAL A 19 34.960 2.588 -3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 19 35.930 1.106 -3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 19 34.912 1.340 -2.551 1.00 0.00 H new ATOM 0 HG21 VAL A 19 35.596 4.347 -2.247 1.00 0.00 H new ATOM 0 HG22 VAL A 19 35.652 3.265 -0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 19 37.086 4.220 -1.281 1.00 0.00 H new ATOM 313 N ILE A 20 38.344 0.262 -3.678 1.00 0.00 N ATOM 314 CA ILE A 20 38.565 -0.927 -4.494 1.00 0.00 C ATOM 315 C ILE A 20 39.434 -1.926 -3.758 1.00 0.00 C ATOM 316 O ILE A 20 39.117 -3.099 -3.714 1.00 0.00 O ATOM 317 CB ILE A 20 39.193 -0.520 -5.841 1.00 0.00 C ATOM 318 CG1 ILE A 20 38.092 -0.048 -6.795 1.00 0.00 C ATOM 319 CG2 ILE A 20 40.094 -1.578 -6.514 1.00 0.00 C ATOM 320 CD1 ILE A 20 37.187 -1.181 -7.289 1.00 0.00 C ATOM 0 H ILE A 20 38.675 1.130 -4.100 1.00 0.00 H new ATOM 0 HA ILE A 20 37.608 -1.411 -4.691 1.00 0.00 H new ATOM 0 HB ILE A 20 39.881 0.292 -5.607 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.481 0.701 -6.291 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.551 0.441 -7.654 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.480 -1.183 -7.454 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.926 -1.821 -5.853 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.513 -2.479 -6.711 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.430 -0.776 -7.960 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.786 -1.919 -7.822 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.700 -1.655 -6.437 1.00 0.00 H new ATOM 332 N GLN A 21 40.524 -1.385 -3.187 1.00 0.00 N ATOM 333 CA GLN A 21 41.458 -2.224 -2.453 1.00 0.00 C ATOM 334 C GLN A 21 40.835 -2.724 -1.129 1.00 0.00 C ATOM 335 O GLN A 21 41.158 -3.801 -0.662 1.00 0.00 O ATOM 336 CB GLN A 21 42.761 -1.435 -2.244 1.00 0.00 C ATOM 337 CG GLN A 21 43.992 -2.324 -2.005 1.00 0.00 C ATOM 338 CD GLN A 21 44.048 -2.855 -0.573 1.00 0.00 C ATOM 339 OE1 GLN A 21 43.565 -2.241 0.357 1.00 0.00 O ATOM 340 NE2 GLN A 21 44.685 -4.040 -0.469 1.00 0.00 N ATOM 0 H GLN A 21 40.767 -0.395 -3.223 1.00 0.00 H new ATOM 0 HA GLN A 21 41.690 -3.123 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.940 -0.809 -3.118 1.00 0.00 H new ATOM 0 HB3 GLN A 21 42.637 -0.765 -1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.974 -3.162 -2.702 1.00 0.00 H new ATOM 0 HG3 GLN A 21 44.897 -1.754 -2.215 1.00 0.00 H new ATOM 0 HE21 GLN A 21 45.063 -4.491 -1.302 1.00 0.00 H new ATOM 0 HE22 GLN A 21 44.789 -4.485 0.443 1.00 0.00 H new ATOM 349 N ALA A 22 39.911 -1.899 -0.578 1.00 0.00 N ATOM 350 CA ALA A 22 39.179 -2.291 0.627 1.00 0.00 C ATOM 351 C ALA A 22 38.034 -3.262 0.348 1.00 0.00 C ATOM 352 O ALA A 22 37.484 -3.822 1.282 1.00 0.00 O ATOM 353 CB ALA A 22 38.497 -1.094 1.281 1.00 0.00 C ATOM 0 H ALA A 22 39.666 -0.980 -0.947 1.00 0.00 H new ATOM 0 HA ALA A 22 39.941 -2.747 1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 22 37.963 -1.422 2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.248 -0.355 1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.792 -0.649 0.579 1.00 0.00 H new ATOM 359 N TYR A 23 37.685 -3.400 -0.947 1.00 0.00 N ATOM 360 CA TYR A 23 36.601 -4.296 -1.340 1.00 0.00 C ATOM 361 C TYR A 23 37.203 -5.587 -1.902 1.00 0.00 C ATOM 362 O TYR A 23 36.596 -6.637 -1.798 1.00 0.00 O ATOM 363 CB TYR A 23 35.669 -3.599 -2.352 1.00 0.00 C ATOM 364 CG TYR A 23 34.206 -3.938 -2.160 1.00 0.00 C ATOM 365 CD1 TYR A 23 33.487 -3.261 -1.192 1.00 0.00 C ATOM 366 CD2 TYR A 23 33.546 -4.890 -2.927 1.00 0.00 C ATOM 367 CE1 TYR A 23 32.132 -3.491 -0.993 1.00 0.00 C ATOM 368 CE2 TYR A 23 32.188 -5.135 -2.742 1.00 0.00 C ATOM 369 CZ TYR A 23 31.478 -4.424 -1.778 1.00 0.00 C ATOM 370 OH TYR A 23 30.127 -4.620 -1.583 1.00 0.00 O ATOM 0 H TYR A 23 38.134 -2.908 -1.719 1.00 0.00 H new ATOM 0 HA TYR A 23 35.991 -4.552 -0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 23 35.798 -2.520 -2.268 1.00 0.00 H new ATOM 0 HB3 TYR A 23 35.969 -3.878 -3.362 1.00 0.00 H new ATOM 0 HD1 TYR A 23 33.993 -2.534 -0.574 1.00 0.00 H new ATOM 0 HD2 TYR A 23 34.092 -5.446 -3.675 1.00 0.00 H new ATOM 0 HE1 TYR A 23 31.593 -2.946 -0.232 1.00 0.00 H new ATOM 0 HE2 TYR A 23 31.686 -5.876 -3.346 1.00 0.00 H new ATOM 0 HH TYR A 23 29.987 -5.435 -1.057 1.00 0.00 H new ATOM 380 N PHE A 24 38.414 -5.466 -2.487 1.00 0.00 N ATOM 381 CA PHE A 24 39.054 -6.592 -3.168 1.00 0.00 C ATOM 382 C PHE A 24 39.869 -7.420 -2.160 1.00 0.00 C ATOM 383 O PHE A 24 39.881 -8.636 -2.206 1.00 0.00 O ATOM 384 CB PHE A 24 39.994 -6.085 -4.283 1.00 0.00 C ATOM 385 CG PHE A 24 39.488 -6.368 -5.673 1.00 0.00 C ATOM 386 CD1 PHE A 24 39.587 -7.653 -6.192 1.00 0.00 C ATOM 387 CD2 PHE A 24 38.941 -5.361 -6.457 1.00 0.00 C ATOM 388 CE1 PHE A 24 39.185 -7.917 -7.495 1.00 0.00 C ATOM 389 CE2 PHE A 24 38.544 -5.615 -7.764 1.00 0.00 C ATOM 390 CZ PHE A 24 38.677 -6.894 -8.286 1.00 0.00 C ATOM 0 H PHE A 24 38.958 -4.603 -2.497 1.00 0.00 H new ATOM 0 HA PHE A 24 38.275 -7.213 -3.611 1.00 0.00 H new ATOM 0 HB2 PHE A 24 40.134 -5.010 -4.168 1.00 0.00 H new ATOM 0 HB3 PHE A 24 40.973 -6.549 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.979 -8.451 -5.579 1.00 0.00 H new ATOM 0 HD2 PHE A 24 38.823 -4.369 -6.046 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.267 -8.917 -7.893 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.134 -4.821 -8.371 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.386 -7.094 -9.307 1.00 0.00 H new ATOM 400 N ALA A 25 40.543 -6.668 -1.257 1.00 0.00 N ATOM 401 CA ALA A 25 41.318 -7.283 -0.184 1.00 0.00 C ATOM 402 C ALA A 25 40.389 -7.930 0.859 1.00 0.00 C ATOM 403 O ALA A 25 40.757 -8.882 1.528 1.00 0.00 O ATOM 404 CB ALA A 25 42.201 -6.223 0.479 1.00 0.00 C ATOM 0 H ALA A 25 40.558 -5.648 -1.260 1.00 0.00 H new ATOM 0 HA ALA A 25 41.947 -8.066 -0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 25 42.780 -6.681 1.281 1.00 0.00 H new ATOM 0 HB2 ALA A 25 42.879 -5.799 -0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 25 41.574 -5.433 0.891 1.00 0.00 H new ATOM 410 N CYS A 26 39.162 -7.364 0.922 1.00 0.00 N ATOM 411 CA CYS A 26 38.109 -7.911 1.775 1.00 0.00 C ATOM 412 C CYS A 26 37.370 -9.098 1.129 1.00 0.00 C ATOM 413 O CYS A 26 36.404 -9.587 1.697 1.00 0.00 O ATOM 414 CB CYS A 26 37.101 -6.799 2.071 1.00 0.00 C ATOM 415 SG CYS A 26 37.525 -6.010 3.642 1.00 0.00 S ATOM 0 H CYS A 26 38.889 -6.536 0.393 1.00 0.00 H new ATOM 0 HA CYS A 26 38.579 -8.283 2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 26 37.108 -6.063 1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.092 -7.210 2.118 1.00 0.00 H new ATOM 0 HG CYS A 26 38.661 -5.389 3.523 1.00 0.00 H new ATOM 421 N GLU A 27 37.842 -9.521 -0.070 1.00 0.00 N ATOM 422 CA GLU A 27 37.183 -10.594 -0.815 1.00 0.00 C ATOM 423 C GLU A 27 35.705 -10.236 -1.119 1.00 0.00 C ATOM 424 O GLU A 27 34.773 -10.903 -0.704 1.00 0.00 O ATOM 425 CB GLU A 27 37.393 -11.947 -0.101 1.00 0.00 C ATOM 426 CG GLU A 27 36.519 -13.089 -0.662 1.00 0.00 C ATOM 427 CD GLU A 27 37.107 -14.505 -0.531 1.00 0.00 C ATOM 428 OE1 GLU A 27 38.199 -14.660 0.012 1.00 0.00 O ATOM 429 OE2 GLU A 27 36.457 -15.446 -0.989 1.00 0.00 O ATOM 0 H GLU A 27 38.667 -9.134 -0.528 1.00 0.00 H new ATOM 0 HA GLU A 27 37.646 -10.705 -1.795 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.442 -12.231 -0.182 1.00 0.00 H new ATOM 0 HB3 GLU A 27 37.177 -11.825 0.960 1.00 0.00 H new ATOM 0 HG2 GLU A 27 35.555 -13.067 -0.154 1.00 0.00 H new ATOM 0 HG3 GLU A 27 36.328 -12.891 -1.717 1.00 0.00 H new ATOM 436 N LYS A 28 35.603 -9.118 -1.876 1.00 0.00 N ATOM 437 CA LYS A 28 34.399 -8.531 -2.464 1.00 0.00 C ATOM 438 C LYS A 28 33.131 -8.796 -1.631 1.00 0.00 C ATOM 439 O LYS A 28 32.169 -9.389 -2.101 1.00 0.00 O ATOM 440 CB LYS A 28 34.270 -9.052 -3.902 1.00 0.00 C ATOM 441 CG LYS A 28 35.558 -8.939 -4.738 1.00 0.00 C ATOM 442 CD LYS A 28 35.819 -7.548 -5.341 1.00 0.00 C ATOM 443 CE LYS A 28 35.550 -7.498 -6.849 1.00 0.00 C ATOM 444 NZ LYS A 28 36.208 -8.578 -7.572 1.00 0.00 N ATOM 0 H LYS A 28 36.432 -8.568 -2.103 1.00 0.00 H new ATOM 0 HA LYS A 28 34.499 -7.446 -2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 28 33.962 -10.097 -3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.475 -8.501 -4.405 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.406 -9.212 -4.110 1.00 0.00 H new ATOM 0 HG3 LYS A 28 35.513 -9.667 -5.548 1.00 0.00 H new ATOM 0 HD2 LYS A 28 35.188 -6.815 -4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 28 36.854 -7.262 -5.151 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.475 -7.550 -7.024 1.00 0.00 H new ATOM 0 HE3 LYS A 28 35.891 -6.541 -7.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 35.524 -9.040 -8.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 36.993 -8.192 -8.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 36.578 -9.275 -6.894 1.00 0.00 H new ATOM 458 N ASN A 29 33.221 -8.351 -0.356 1.00 0.00 N ATOM 459 CA ASN A 29 32.195 -8.665 0.634 1.00 0.00 C ATOM 460 C ASN A 29 31.352 -7.407 0.856 1.00 0.00 C ATOM 461 O ASN A 29 31.198 -6.625 -0.085 1.00 0.00 O ATOM 462 CB ASN A 29 32.892 -9.204 1.904 1.00 0.00 C ATOM 463 CG ASN A 29 32.080 -10.314 2.589 1.00 0.00 C ATOM 464 OD1 ASN A 29 31.604 -10.193 3.704 1.00 0.00 O ATOM 465 ND2 ASN A 29 31.972 -11.410 1.808 1.00 0.00 N ATOM 0 H ASN A 29 33.989 -7.780 -0.003 1.00 0.00 H new ATOM 0 HA ASN A 29 31.510 -9.447 0.306 1.00 0.00 H new ATOM 0 HB2 ASN A 29 33.877 -9.588 1.640 1.00 0.00 H new ATOM 0 HB3 ASN A 29 33.047 -8.385 2.606 1.00 0.00 H new ATOM 0 HD21 ASN A 29 31.458 -12.225 2.142 1.00 0.00 H new ATOM 0 HD22 ASN A 29 32.405 -11.423 0.884 1.00 0.00 H new ATOM 472 N GLU A 30 30.810 -7.216 2.071 1.00 0.00 N ATOM 473 CA GLU A 30 29.940 -6.063 2.318 1.00 0.00 C ATOM 474 C GLU A 30 30.308 -5.406 3.649 1.00 0.00 C ATOM 475 O GLU A 30 30.958 -4.379 3.690 1.00 0.00 O ATOM 476 CB GLU A 30 28.466 -6.493 2.287 1.00 0.00 C ATOM 477 CG GLU A 30 27.961 -6.815 0.875 1.00 0.00 C ATOM 478 CD GLU A 30 26.508 -7.326 0.902 1.00 0.00 C ATOM 479 OE1 GLU A 30 25.644 -6.617 1.419 1.00 0.00 O ATOM 480 OE2 GLU A 30 26.255 -8.425 0.408 1.00 0.00 O ATOM 0 H GLU A 30 30.955 -7.828 2.874 1.00 0.00 H new ATOM 0 HA GLU A 30 30.085 -5.325 1.529 1.00 0.00 H new ATOM 0 HB2 GLU A 30 28.337 -7.370 2.921 1.00 0.00 H new ATOM 0 HB3 GLU A 30 27.853 -5.698 2.713 1.00 0.00 H new ATOM 0 HG2 GLU A 30 28.023 -5.923 0.252 1.00 0.00 H new ATOM 0 HG3 GLU A 30 28.605 -7.567 0.419 1.00 0.00 H new ATOM 487 N ASN A 31 29.850 -6.077 4.726 1.00 0.00 N ATOM 488 CA ASN A 31 30.156 -5.631 6.080 1.00 0.00 C ATOM 489 C ASN A 31 31.671 -5.665 6.352 1.00 0.00 C ATOM 490 O ASN A 31 32.143 -4.991 7.252 1.00 0.00 O ATOM 491 CB ASN A 31 29.428 -6.553 7.087 1.00 0.00 C ATOM 492 CG ASN A 31 28.376 -5.806 7.920 1.00 0.00 C ATOM 493 OD1 ASN A 31 27.217 -6.170 7.975 1.00 0.00 O ATOM 494 ND2 ASN A 31 28.881 -4.737 8.573 1.00 0.00 N ATOM 0 H ASN A 31 29.275 -6.918 4.675 1.00 0.00 H new ATOM 0 HA ASN A 31 29.817 -4.601 6.193 1.00 0.00 H new ATOM 0 HB2 ASN A 31 28.946 -7.367 6.545 1.00 0.00 H new ATOM 0 HB3 ASN A 31 30.161 -7.005 7.755 1.00 0.00 H new ATOM 0 HD21 ASN A 31 28.276 -4.169 9.166 1.00 0.00 H new ATOM 0 HD22 ASN A 31 29.868 -4.498 8.474 1.00 0.00 H new ATOM 501 N LEU A 32 32.381 -6.483 5.538 1.00 0.00 N ATOM 502 CA LEU A 32 33.822 -6.662 5.720 1.00 0.00 C ATOM 503 C LEU A 32 34.584 -5.488 5.098 1.00 0.00 C ATOM 504 O LEU A 32 35.514 -4.957 5.675 1.00 0.00 O ATOM 505 CB LEU A 32 34.261 -7.971 5.036 1.00 0.00 C ATOM 506 CG LEU A 32 35.542 -8.633 5.575 1.00 0.00 C ATOM 507 CD1 LEU A 32 35.673 -8.528 7.098 1.00 0.00 C ATOM 508 CD2 LEU A 32 35.580 -10.099 5.124 1.00 0.00 C ATOM 0 H LEU A 32 31.979 -7.015 4.766 1.00 0.00 H new ATOM 0 HA LEU A 32 34.043 -6.705 6.786 1.00 0.00 H new ATOM 0 HB2 LEU A 32 33.445 -8.689 5.119 1.00 0.00 H new ATOM 0 HB3 LEU A 32 34.402 -7.770 3.974 1.00 0.00 H new ATOM 0 HG LEU A 32 36.394 -8.094 5.162 1.00 0.00 H new ATOM 0 HD11 LEU A 32 36.595 -9.013 7.418 1.00 0.00 H new ATOM 0 HD12 LEU A 32 35.695 -7.478 7.390 1.00 0.00 H new ATOM 0 HD13 LEU A 32 34.822 -9.019 7.571 1.00 0.00 H new ATOM 0 HD21 LEU A 32 36.485 -10.573 5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 32 34.706 -10.622 5.513 1.00 0.00 H new ATOM 0 HD23 LEU A 32 35.575 -10.145 4.035 1.00 0.00 H new ATOM 520 N ALA A 33 34.102 -5.139 3.881 1.00 0.00 N ATOM 521 CA ALA A 33 34.661 -4.020 3.139 1.00 0.00 C ATOM 522 C ALA A 33 34.507 -2.706 3.897 1.00 0.00 C ATOM 523 O ALA A 33 35.452 -1.955 4.040 1.00 0.00 O ATOM 524 CB ALA A 33 33.982 -3.885 1.791 1.00 0.00 C ATOM 0 H ALA A 33 33.336 -5.620 3.410 1.00 0.00 H new ATOM 0 HA ALA A 33 35.723 -4.226 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 33 34.413 -3.043 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 33 34.129 -4.799 1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 33 32.915 -3.715 1.936 1.00 0.00 H new ATOM 530 N ALA A 34 33.264 -2.498 4.382 1.00 0.00 N ATOM 531 CA ALA A 34 33.004 -1.325 5.208 1.00 0.00 C ATOM 532 C ALA A 34 33.938 -1.334 6.423 1.00 0.00 C ATOM 533 O ALA A 34 34.599 -0.350 6.711 1.00 0.00 O ATOM 534 CB ALA A 34 31.539 -1.296 5.652 1.00 0.00 C ATOM 0 H ALA A 34 32.462 -3.106 4.219 1.00 0.00 H new ATOM 0 HA ALA A 34 33.196 -0.426 4.622 1.00 0.00 H new ATOM 0 HB1 ALA A 34 31.363 -0.414 6.268 1.00 0.00 H new ATOM 0 HB2 ALA A 34 30.893 -1.261 4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 34 31.316 -2.193 6.231 1.00 0.00 H new ATOM 540 N ASN A 35 34.011 -2.506 7.085 1.00 0.00 N ATOM 541 CA ASN A 35 34.879 -2.598 8.261 1.00 0.00 C ATOM 542 C ASN A 35 36.344 -2.248 7.944 1.00 0.00 C ATOM 543 O ASN A 35 37.023 -1.674 8.780 1.00 0.00 O ATOM 544 CB ASN A 35 34.843 -4.012 8.867 1.00 0.00 C ATOM 545 CG ASN A 35 34.872 -3.981 10.406 1.00 0.00 C ATOM 546 OD1 ASN A 35 34.814 -2.951 11.050 1.00 0.00 O ATOM 547 ND2 ASN A 35 34.926 -5.219 10.936 1.00 0.00 N ATOM 0 H ASN A 35 33.506 -3.357 6.838 1.00 0.00 H new ATOM 0 HA ASN A 35 34.490 -1.870 8.973 1.00 0.00 H new ATOM 0 HB2 ASN A 35 33.943 -4.527 8.532 1.00 0.00 H new ATOM 0 HB3 ASN A 35 35.694 -4.586 8.500 1.00 0.00 H new ATOM 0 HD21 ASN A 35 34.920 -5.341 11.949 1.00 0.00 H new ATOM 0 HD22 ASN A 35 34.973 -6.034 10.324 1.00 0.00 H new ATOM 554 N PHE A 36 36.782 -2.598 6.713 1.00 0.00 N ATOM 555 CA PHE A 36 38.137 -2.261 6.265 1.00 0.00 C ATOM 556 C PHE A 36 38.328 -0.730 6.274 1.00 0.00 C ATOM 557 O PHE A 36 39.240 -0.214 6.906 1.00 0.00 O ATOM 558 CB PHE A 36 38.379 -2.878 4.868 1.00 0.00 C ATOM 559 CG PHE A 36 39.767 -2.676 4.296 1.00 0.00 C ATOM 560 CD1 PHE A 36 40.202 -1.415 3.896 1.00 0.00 C ATOM 561 CD2 PHE A 36 40.623 -3.763 4.115 1.00 0.00 C ATOM 562 CE1 PHE A 36 41.458 -1.236 3.335 1.00 0.00 C ATOM 563 CE2 PHE A 36 41.884 -3.585 3.559 1.00 0.00 C ATOM 564 CZ PHE A 36 42.303 -2.322 3.172 1.00 0.00 C ATOM 0 H PHE A 36 36.222 -3.105 6.028 1.00 0.00 H new ATOM 0 HA PHE A 36 38.878 -2.679 6.946 1.00 0.00 H new ATOM 0 HB2 PHE A 36 38.180 -3.948 4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 36 37.654 -2.455 4.173 1.00 0.00 H new ATOM 0 HD1 PHE A 36 39.551 -0.563 4.025 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.303 -4.751 4.410 1.00 0.00 H new ATOM 0 HE1 PHE A 36 41.777 -0.252 3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 36 42.539 -4.433 3.428 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.285 -2.185 2.745 1.00 0.00 H new ATOM 574 N LEU A 37 37.421 -0.054 5.531 1.00 0.00 N ATOM 575 CA LEU A 37 37.576 1.372 5.268 1.00 0.00 C ATOM 576 C LEU A 37 37.377 2.235 6.536 1.00 0.00 C ATOM 577 O LEU A 37 37.946 3.310 6.662 1.00 0.00 O ATOM 578 CB LEU A 37 36.589 1.835 4.189 1.00 0.00 C ATOM 579 CG LEU A 37 36.783 1.202 2.801 1.00 0.00 C ATOM 580 CD1 LEU A 37 35.550 0.407 2.368 1.00 0.00 C ATOM 581 CD2 LEU A 37 37.148 2.223 1.708 1.00 0.00 C ATOM 0 H LEU A 37 36.591 -0.476 5.114 1.00 0.00 H new ATOM 0 HA LEU A 37 38.600 1.510 4.922 1.00 0.00 H new ATOM 0 HB2 LEU A 37 35.577 1.618 4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 37 36.667 2.918 4.090 1.00 0.00 H new ATOM 0 HG LEU A 37 37.630 0.525 2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.724 -0.026 1.383 1.00 0.00 H new ATOM 0 HD12 LEU A 37 35.361 -0.391 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 37 34.686 1.070 2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 37 37.270 1.708 0.755 1.00 0.00 H new ATOM 0 HD22 LEU A 37 36.353 2.963 1.621 1.00 0.00 H new ATOM 0 HD23 LEU A 37 38.080 2.722 1.973 1.00 0.00 H new ATOM 593 N LEU A 38 36.528 1.697 7.446 1.00 0.00 N ATOM 594 CA LEU A 38 36.151 2.427 8.655 1.00 0.00 C ATOM 595 C LEU A 38 37.193 2.165 9.767 1.00 0.00 C ATOM 596 O LEU A 38 37.385 2.967 10.667 1.00 0.00 O ATOM 597 CB LEU A 38 34.728 2.058 9.154 1.00 0.00 C ATOM 598 CG LEU A 38 33.557 2.038 8.132 1.00 0.00 C ATOM 599 CD1 LEU A 38 32.306 2.777 8.624 1.00 0.00 C ATOM 600 CD2 LEU A 38 33.922 2.565 6.748 1.00 0.00 C ATOM 0 H LEU A 38 36.103 0.774 7.358 1.00 0.00 H new ATOM 0 HA LEU A 38 36.133 3.488 8.405 1.00 0.00 H new ATOM 0 HB2 LEU A 38 34.784 1.070 9.610 1.00 0.00 H new ATOM 0 HB3 LEU A 38 34.464 2.760 9.945 1.00 0.00 H new ATOM 0 HG LEU A 38 33.333 0.975 8.042 1.00 0.00 H new ATOM 0 HD11 LEU A 38 31.529 2.724 7.862 1.00 0.00 H new ATOM 0 HD12 LEU A 38 31.947 2.312 9.542 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.553 3.821 8.818 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.048 2.516 6.098 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.256 3.599 6.829 1.00 0.00 H new ATOM 0 HD23 LEU A 38 34.723 1.957 6.327 1.00 0.00 H new ATOM 612 N SER A 39 37.849 0.986 9.611 1.00 0.00 N ATOM 613 CA SER A 39 38.875 0.553 10.552 1.00 0.00 C ATOM 614 C SER A 39 40.214 1.237 10.297 1.00 0.00 C ATOM 615 O SER A 39 41.019 1.314 11.218 1.00 0.00 O ATOM 616 CB SER A 39 39.084 -0.973 10.509 1.00 0.00 C ATOM 617 OG SER A 39 40.084 -1.464 11.386 1.00 0.00 O ATOM 0 H SER A 39 37.677 0.335 8.845 1.00 0.00 H new ATOM 0 HA SER A 39 38.511 0.840 11.539 1.00 0.00 H new ATOM 0 HB2 SER A 39 38.139 -1.461 10.749 1.00 0.00 H new ATOM 0 HB3 SER A 39 39.342 -1.261 9.490 1.00 0.00 H new ATOM 0 HG SER A 39 40.149 -2.438 11.296 1.00 0.00 H new ATOM 623 N GLN A 40 40.417 1.723 9.050 1.00 0.00 N ATOM 624 CA GLN A 40 41.657 2.417 8.679 1.00 0.00 C ATOM 625 C GLN A 40 41.979 3.547 9.681 1.00 0.00 C ATOM 626 O GLN A 40 41.432 4.638 9.619 1.00 0.00 O ATOM 627 CB GLN A 40 41.521 3.017 7.272 1.00 0.00 C ATOM 628 CG GLN A 40 41.660 1.993 6.133 1.00 0.00 C ATOM 629 CD GLN A 40 41.099 2.593 4.841 1.00 0.00 C ATOM 630 OE1 GLN A 40 40.165 3.373 4.862 1.00 0.00 O ATOM 631 NE2 GLN A 40 41.718 2.167 3.721 1.00 0.00 N ATOM 0 H GLN A 40 39.738 1.644 8.293 1.00 0.00 H new ATOM 0 HA GLN A 40 42.468 1.689 8.696 1.00 0.00 H new ATOM 0 HB2 GLN A 40 40.550 3.505 7.190 1.00 0.00 H new ATOM 0 HB3 GLN A 40 42.278 3.790 7.144 1.00 0.00 H new ATOM 0 HG2 GLN A 40 42.707 1.723 5.997 1.00 0.00 H new ATOM 0 HG3 GLN A 40 41.125 1.077 6.385 1.00 0.00 H new ATOM 0 HE21 GLN A 40 42.496 1.511 3.786 1.00 0.00 H new ATOM 0 HE22 GLN A 40 41.408 2.501 2.808 1.00 0.00 H new ATOM 640 N ASN A 41 42.909 3.181 10.597 1.00 0.00 N ATOM 641 CA ASN A 41 43.282 4.075 11.689 1.00 0.00 C ATOM 642 C ASN A 41 44.034 5.286 11.110 1.00 0.00 C ATOM 643 O ASN A 41 44.946 5.137 10.307 1.00 0.00 O ATOM 644 CB ASN A 41 44.210 3.379 12.704 1.00 0.00 C ATOM 645 CG ASN A 41 43.861 1.923 13.056 1.00 0.00 C ATOM 646 OD1 ASN A 41 42.716 1.517 13.157 1.00 0.00 O ATOM 647 ND2 ASN A 41 44.968 1.171 13.237 1.00 0.00 N ATOM 0 H ASN A 41 43.399 2.287 10.592 1.00 0.00 H new ATOM 0 HA ASN A 41 42.368 4.378 12.199 1.00 0.00 H new ATOM 0 HB2 ASN A 41 45.226 3.402 12.311 1.00 0.00 H new ATOM 0 HB3 ASN A 41 44.211 3.963 13.624 1.00 0.00 H new ATOM 0 HD21 ASN A 41 44.880 0.184 13.478 1.00 0.00 H new ATOM 0 HD22 ASN A 41 45.892 1.590 13.133 1.00 0.00 H new ATOM 654 N PHE A 42 43.577 6.479 11.553 1.00 0.00 N ATOM 655 CA PHE A 42 44.099 7.728 11.013 1.00 0.00 C ATOM 656 C PHE A 42 43.472 8.905 11.780 1.00 0.00 C ATOM 657 O PHE A 42 42.406 9.390 11.421 1.00 0.00 O ATOM 658 CB PHE A 42 43.767 7.847 9.506 1.00 0.00 C ATOM 659 CG PHE A 42 44.372 9.079 8.884 1.00 0.00 C ATOM 660 CD1 PHE A 42 45.719 9.109 8.537 1.00 0.00 C ATOM 661 CD2 PHE A 42 43.592 10.207 8.653 1.00 0.00 C ATOM 662 CE1 PHE A 42 46.280 10.251 7.978 1.00 0.00 C ATOM 663 CE2 PHE A 42 44.148 11.350 8.097 1.00 0.00 C ATOM 664 CZ PHE A 42 45.493 11.372 7.760 1.00 0.00 C ATOM 0 H PHE A 42 42.861 6.590 12.270 1.00 0.00 H new ATOM 0 HA PHE A 42 45.183 7.745 11.129 1.00 0.00 H new ATOM 0 HB2 PHE A 42 44.132 6.962 8.985 1.00 0.00 H new ATOM 0 HB3 PHE A 42 42.685 7.870 9.375 1.00 0.00 H new ATOM 0 HD1 PHE A 42 46.334 8.237 8.704 1.00 0.00 H new ATOM 0 HD2 PHE A 42 42.543 10.193 8.909 1.00 0.00 H new ATOM 0 HE1 PHE A 42 47.327 10.266 7.714 1.00 0.00 H new ATOM 0 HE2 PHE A 42 43.534 12.222 7.927 1.00 0.00 H new ATOM 0 HZ PHE A 42 45.927 12.261 7.328 1.00 0.00 H new ATOM 674 N ASP A 43 44.195 9.335 12.840 1.00 0.00 N ATOM 675 CA ASP A 43 43.773 10.501 13.616 1.00 0.00 C ATOM 676 C ASP A 43 44.807 10.768 14.728 1.00 0.00 C ATOM 677 O ASP A 43 45.240 9.854 15.418 1.00 0.00 O ATOM 678 CB ASP A 43 42.369 10.292 14.251 1.00 0.00 C ATOM 679 CG ASP A 43 41.580 11.616 14.326 1.00 0.00 C ATOM 680 OD1 ASP A 43 41.417 12.256 13.288 1.00 0.00 O ATOM 681 OD2 ASP A 43 41.131 11.989 15.411 1.00 0.00 O ATOM 0 H ASP A 43 45.056 8.895 13.165 1.00 0.00 H new ATOM 0 HA ASP A 43 43.710 11.355 12.941 1.00 0.00 H new ATOM 0 HB2 ASP A 43 41.807 9.565 13.664 1.00 0.00 H new ATOM 0 HB3 ASP A 43 42.480 9.876 15.252 1.00 0.00 H new ATOM 686 N ASP A 44 45.168 12.064 14.856 1.00 0.00 N ATOM 687 CA ASP A 44 46.107 12.487 15.894 1.00 0.00 C ATOM 688 C ASP A 44 46.221 14.025 15.868 1.00 0.00 C ATOM 689 O ASP A 44 47.024 14.593 15.143 1.00 0.00 O ATOM 690 CB ASP A 44 47.496 11.809 15.704 1.00 0.00 C ATOM 691 CG ASP A 44 47.893 10.963 16.931 1.00 0.00 C ATOM 692 OD1 ASP A 44 48.329 11.542 17.927 1.00 0.00 O ATOM 693 OD2 ASP A 44 47.768 9.740 16.879 1.00 0.00 O ATOM 0 H ASP A 44 44.825 12.817 14.260 1.00 0.00 H new ATOM 0 HA ASP A 44 45.735 12.174 16.870 1.00 0.00 H new ATOM 0 HB2 ASP A 44 47.473 11.175 14.818 1.00 0.00 H new ATOM 0 HB3 ASP A 44 48.253 12.574 15.529 1.00 0.00 H new ATOM 698 N GLU A 45 45.369 14.646 16.717 1.00 0.00 N ATOM 699 CA GLU A 45 45.343 16.100 16.886 1.00 0.00 C ATOM 700 C GLU A 45 45.603 16.486 18.357 1.00 0.00 C ATOM 701 O GLU A 45 45.513 15.623 19.231 1.00 0.00 O ATOM 702 CB GLU A 45 44.021 16.673 16.343 1.00 0.00 C ATOM 703 CG GLU A 45 42.733 16.172 17.027 1.00 0.00 C ATOM 704 CD GLU A 45 42.356 16.894 18.343 1.00 0.00 C ATOM 705 OE1 GLU A 45 42.827 18.008 18.576 1.00 0.00 O ATOM 706 OE2 GLU A 45 41.578 16.338 19.117 1.00 0.00 O ATOM 707 OXT GLU A 45 45.903 17.653 18.611 1.00 0.00 O ATOM 0 H GLU A 45 44.690 14.150 17.295 1.00 0.00 H new ATOM 0 HA GLU A 45 46.150 16.545 16.304 1.00 0.00 H new ATOM 0 HB2 GLU A 45 44.056 17.759 16.431 1.00 0.00 H new ATOM 0 HB3 GLU A 45 43.957 16.441 15.280 1.00 0.00 H new ATOM 0 HG2 GLU A 45 41.905 16.276 16.325 1.00 0.00 H new ATOM 0 HG3 GLU A 45 42.843 15.108 17.235 1.00 0.00 H new TER 714 GLU A 45