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 Set 1.1: A 35 ASN : amide:sc=-0.00223 K(o=1.1,f=-0.11) USER MOD Set 1.2: A 39 SER OG : rot 86:sc= 1.12 USER MOD Single : A 1 GLN : amide:sc= -0.349 K(o=-0.35,f=-2.2!) USER MOD Single : A 1 GLN N :NH3+ 158:sc= -0.0444 (180deg=-0.343) 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 K(o=0,f=-0.93) USER MOD Single : A 23 TYR OH : rot -93:sc= 0.681 USER MOD Single : A 26 CYS SG : rot 80:sc= -3.69! USER MOD Single : A 28 LYS NZ :NH3+ -120:sc= 0.138 (180deg=0.00699!) USER MOD Single : A 29 ASN : amide:sc= 0.0321 K(o=0.032,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc= -0.027 X(o=-0.027,f=-0.29) USER MOD Single : A 40 GLN : amide:sc= -0.931 K(o=-0.93,f=0.15) USER MOD Single : A 41 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 31.296 -6.802 -11.301 1.00 0.00 N ATOM 2 CA GLN A 1 30.417 -5.637 -11.249 1.00 0.00 C ATOM 3 C GLN A 1 30.195 -5.168 -9.800 1.00 0.00 C ATOM 4 O GLN A 1 29.099 -5.209 -9.261 1.00 0.00 O ATOM 5 CB GLN A 1 29.077 -5.910 -11.950 1.00 0.00 C ATOM 6 CG GLN A 1 28.299 -7.103 -11.351 1.00 0.00 C ATOM 7 CD GLN A 1 26.964 -6.718 -10.689 1.00 0.00 C ATOM 8 OE1 GLN A 1 26.607 -5.558 -10.543 1.00 0.00 O ATOM 9 NE2 GLN A 1 26.260 -7.796 -10.297 1.00 0.00 N ATOM 0 H1 GLN A 1 31.140 -7.315 -12.192 1.00 0.00 H new ATOM 0 H2 GLN A 1 32.287 -6.492 -11.249 1.00 0.00 H new ATOM 0 H3 GLN A 1 31.087 -7.431 -10.499 1.00 0.00 H new ATOM 0 HA GLN A 1 30.915 -4.831 -11.789 1.00 0.00 H new ATOM 0 HB2 GLN A 1 28.457 -5.016 -11.891 1.00 0.00 H new ATOM 0 HB3 GLN A 1 29.261 -6.101 -13.007 1.00 0.00 H new ATOM 0 HG2 GLN A 1 28.104 -7.828 -12.141 1.00 0.00 H new ATOM 0 HG3 GLN A 1 28.929 -7.598 -10.612 1.00 0.00 H new ATOM 0 HE21 GLN A 1 26.631 -8.733 -10.457 1.00 0.00 H new ATOM 0 HE22 GLN A 1 25.356 -7.676 -9.840 1.00 0.00 H new ATOM 20 N GLU A 2 31.318 -4.718 -9.213 1.00 0.00 N ATOM 21 CA GLU A 2 31.312 -4.261 -7.831 1.00 0.00 C ATOM 22 C GLU A 2 31.294 -2.727 -7.755 1.00 0.00 C ATOM 23 O GLU A 2 31.458 -2.171 -6.680 1.00 0.00 O ATOM 24 CB GLU A 2 32.508 -4.857 -7.070 1.00 0.00 C ATOM 25 CG GLU A 2 33.893 -4.408 -7.578 1.00 0.00 C ATOM 26 CD GLU A 2 34.369 -5.097 -8.885 1.00 0.00 C ATOM 27 OE1 GLU A 2 33.833 -6.143 -9.251 1.00 0.00 O ATOM 28 OE2 GLU A 2 35.290 -4.581 -9.518 1.00 0.00 O ATOM 0 H GLU A 2 32.226 -4.665 -9.675 1.00 0.00 H new ATOM 0 HA GLU A 2 30.399 -4.613 -7.351 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.419 -4.589 -6.017 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.451 -5.944 -7.128 1.00 0.00 H new ATOM 0 HG2 GLU A 2 33.872 -3.330 -7.741 1.00 0.00 H new ATOM 0 HG3 GLU A 2 34.629 -4.598 -6.797 1.00 0.00 H new ATOM 35 N LYS A 3 31.092 -2.084 -8.937 1.00 0.00 N ATOM 36 CA LYS A 3 31.197 -0.627 -9.046 1.00 0.00 C ATOM 37 C LYS A 3 30.094 0.118 -8.265 1.00 0.00 C ATOM 38 O LYS A 3 30.210 1.296 -7.959 1.00 0.00 O ATOM 39 CB LYS A 3 31.233 -0.150 -10.509 1.00 0.00 C ATOM 40 CG LYS A 3 31.808 -1.171 -11.498 1.00 0.00 C ATOM 41 CD LYS A 3 32.072 -0.570 -12.885 1.00 0.00 C ATOM 42 CE LYS A 3 32.842 -1.536 -13.793 1.00 0.00 C ATOM 43 NZ LYS A 3 34.284 -1.339 -13.692 1.00 0.00 N ATOM 0 H LYS A 3 30.859 -2.557 -9.810 1.00 0.00 H new ATOM 0 HA LYS A 3 32.151 -0.374 -8.583 1.00 0.00 H new ATOM 0 HB2 LYS A 3 30.220 0.106 -10.819 1.00 0.00 H new ATOM 0 HB3 LYS A 3 31.824 0.764 -10.565 1.00 0.00 H new ATOM 0 HG2 LYS A 3 32.739 -1.573 -11.098 1.00 0.00 H new ATOM 0 HG3 LYS A 3 31.115 -2.007 -11.595 1.00 0.00 H new ATOM 0 HD2 LYS A 3 31.123 -0.310 -13.354 1.00 0.00 H new ATOM 0 HD3 LYS A 3 32.638 0.355 -12.777 1.00 0.00 H new ATOM 0 HE2 LYS A 3 32.595 -2.563 -13.524 1.00 0.00 H new ATOM 0 HE3 LYS A 3 32.527 -1.393 -14.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 34.771 -2.010 -14.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 34.522 -0.366 -13.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 34.588 -1.500 -12.711 1.00 0.00 H new ATOM 57 N GLU A 4 29.034 -0.660 -7.966 1.00 0.00 N ATOM 58 CA GLU A 4 27.891 -0.211 -7.181 1.00 0.00 C ATOM 59 C GLU A 4 28.288 0.087 -5.740 1.00 0.00 C ATOM 60 O GLU A 4 27.870 1.074 -5.153 1.00 0.00 O ATOM 61 CB GLU A 4 26.861 -1.347 -7.204 1.00 0.00 C ATOM 62 CG GLU A 4 25.839 -1.136 -8.327 1.00 0.00 C ATOM 63 CD GLU A 4 25.311 -2.451 -8.929 1.00 0.00 C ATOM 64 OE1 GLU A 4 25.302 -3.469 -8.236 1.00 0.00 O ATOM 65 OE2 GLU A 4 24.916 -2.442 -10.095 1.00 0.00 O ATOM 0 H GLU A 4 28.957 -1.630 -8.272 1.00 0.00 H new ATOM 0 HA GLU A 4 27.489 0.710 -7.604 1.00 0.00 H new ATOM 0 HB2 GLU A 4 27.369 -2.301 -7.344 1.00 0.00 H new ATOM 0 HB3 GLU A 4 26.347 -1.397 -6.244 1.00 0.00 H new ATOM 0 HG2 GLU A 4 24.999 -0.559 -7.940 1.00 0.00 H new ATOM 0 HG3 GLU A 4 26.297 -0.541 -9.118 1.00 0.00 H new ATOM 72 N ALA A 5 29.129 -0.828 -5.218 1.00 0.00 N ATOM 73 CA ALA A 5 29.639 -0.584 -3.887 1.00 0.00 C ATOM 74 C ALA A 5 30.695 0.514 -3.909 1.00 0.00 C ATOM 75 O ALA A 5 30.981 1.065 -2.864 1.00 0.00 O ATOM 76 CB ALA A 5 30.212 -1.851 -3.264 1.00 0.00 C ATOM 0 H ALA A 5 29.444 -1.684 -5.674 1.00 0.00 H new ATOM 0 HA ALA A 5 28.801 -0.257 -3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.585 -1.628 -2.264 1.00 0.00 H new ATOM 0 HB2 ALA A 5 29.432 -2.610 -3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 5 31.029 -2.223 -3.882 1.00 0.00 H new ATOM 82 N ILE A 6 31.269 0.826 -5.094 1.00 0.00 N ATOM 83 CA ILE A 6 32.402 1.753 -5.088 1.00 0.00 C ATOM 84 C ILE A 6 31.973 3.155 -4.672 1.00 0.00 C ATOM 85 O ILE A 6 32.590 3.745 -3.806 1.00 0.00 O ATOM 86 CB ILE A 6 33.198 1.764 -6.395 1.00 0.00 C ATOM 87 CG1 ILE A 6 33.717 0.359 -6.703 1.00 0.00 C ATOM 88 CG2 ILE A 6 34.388 2.742 -6.356 1.00 0.00 C ATOM 89 CD1 ILE A 6 34.427 0.301 -8.063 1.00 0.00 C ATOM 0 H ILE A 6 30.984 0.472 -6.007 1.00 0.00 H new ATOM 0 HA ILE A 6 33.092 1.374 -4.334 1.00 0.00 H new ATOM 0 HB ILE A 6 32.516 2.100 -7.176 1.00 0.00 H new ATOM 0 HG12 ILE A 6 34.406 0.046 -5.919 1.00 0.00 H new ATOM 0 HG13 ILE A 6 32.885 -0.346 -6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 6 34.917 2.709 -7.308 1.00 0.00 H new ATOM 0 HG22 ILE A 6 34.022 3.753 -6.179 1.00 0.00 H new ATOM 0 HG23 ILE A 6 35.068 2.456 -5.553 1.00 0.00 H new ATOM 0 HD11 ILE A 6 34.781 -0.714 -8.245 1.00 0.00 H new ATOM 0 HD12 ILE A 6 33.730 0.589 -8.850 1.00 0.00 H new ATOM 0 HD13 ILE A 6 35.275 0.986 -8.060 1.00 0.00 H new ATOM 101 N GLU A 7 30.889 3.630 -5.311 1.00 0.00 N ATOM 102 CA GLU A 7 30.331 4.943 -5.002 1.00 0.00 C ATOM 103 C GLU A 7 29.673 4.979 -3.608 1.00 0.00 C ATOM 104 O GLU A 7 29.422 6.043 -3.066 1.00 0.00 O ATOM 105 CB GLU A 7 29.331 5.310 -6.107 1.00 0.00 C ATOM 106 CG GLU A 7 28.167 4.301 -6.240 1.00 0.00 C ATOM 107 CD GLU A 7 27.497 4.276 -7.632 1.00 0.00 C ATOM 108 OE1 GLU A 7 28.095 4.748 -8.599 1.00 0.00 O ATOM 109 OE2 GLU A 7 26.380 3.768 -7.738 1.00 0.00 O ATOM 0 H GLU A 7 30.389 3.121 -6.040 1.00 0.00 H new ATOM 0 HA GLU A 7 31.135 5.679 -4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.923 6.300 -5.903 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.859 5.372 -7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 7 28.541 3.303 -6.013 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.411 4.537 -5.491 1.00 0.00 H new ATOM 116 N ARG A 8 29.431 3.762 -3.069 1.00 0.00 N ATOM 117 CA ARG A 8 28.841 3.604 -1.748 1.00 0.00 C ATOM 118 C ARG A 8 29.898 3.802 -0.659 1.00 0.00 C ATOM 119 O ARG A 8 29.738 4.624 0.225 1.00 0.00 O ATOM 120 CB ARG A 8 28.202 2.206 -1.674 1.00 0.00 C ATOM 121 CG ARG A 8 26.754 2.266 -1.186 1.00 0.00 C ATOM 122 CD ARG A 8 25.933 1.039 -1.601 1.00 0.00 C ATOM 123 NE ARG A 8 24.621 1.447 -2.091 1.00 0.00 N ATOM 124 CZ ARG A 8 23.653 1.943 -1.289 1.00 0.00 C ATOM 125 NH1 ARG A 8 23.842 2.069 0.024 1.00 0.00 N ATOM 126 NH2 ARG A 8 22.497 2.317 -1.828 1.00 0.00 N ATOM 0 H ARG A 8 29.641 2.882 -3.541 1.00 0.00 H new ATOM 0 HA ARG A 8 28.074 4.360 -1.581 1.00 0.00 H new ATOM 0 HB2 ARG A 8 28.234 1.740 -2.659 1.00 0.00 H new ATOM 0 HB3 ARG A 8 28.785 1.575 -1.003 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.745 2.352 -0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 8 26.280 3.165 -1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 8 26.462 0.485 -2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 8 25.818 0.366 -0.751 1.00 0.00 H new ATOM 0 HE ARG A 8 24.425 1.353 -3.088 1.00 0.00 H new ATOM 0 HH11 ARG A 8 24.730 1.789 0.441 1.00 0.00 H new ATOM 0 HH12 ARG A 8 23.099 2.446 0.612 1.00 0.00 H new ATOM 0 HH21 ARG A 8 22.351 2.228 -2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 8 21.756 2.693 -1.236 1.00 0.00 H new ATOM 140 N LEU A 9 30.976 3.004 -0.823 1.00 0.00 N ATOM 141 CA LEU A 9 32.186 2.997 -0.015 1.00 0.00 C ATOM 142 C LEU A 9 32.785 4.429 -0.018 1.00 0.00 C ATOM 143 O LEU A 9 33.130 4.980 1.012 1.00 0.00 O ATOM 144 CB LEU A 9 33.139 1.937 -0.587 1.00 0.00 C ATOM 145 CG LEU A 9 32.578 0.497 -0.581 1.00 0.00 C ATOM 146 CD1 LEU A 9 33.199 -0.288 -1.737 1.00 0.00 C ATOM 147 CD2 LEU A 9 32.786 -0.258 0.726 1.00 0.00 C ATOM 0 H LEU A 9 31.013 2.311 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 9 31.991 2.732 1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.392 2.210 -1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.066 1.954 -0.014 1.00 0.00 H new ATOM 0 HG LEU A 9 31.498 0.589 -0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 9 32.807 -1.305 -1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.951 0.197 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 9 34.282 -0.317 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 9 32.362 -1.258 0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 9 33.853 -0.333 0.937 1.00 0.00 H new ATOM 0 HD23 LEU A 9 32.293 0.277 1.538 1.00 0.00 H new ATOM 159 N LYS A 10 32.817 5.021 -1.229 1.00 0.00 N ATOM 160 CA LYS A 10 33.282 6.403 -1.397 1.00 0.00 C ATOM 161 C LYS A 10 32.359 7.428 -0.705 1.00 0.00 C ATOM 162 O LYS A 10 32.814 8.446 -0.206 1.00 0.00 O ATOM 163 CB LYS A 10 33.333 6.743 -2.902 1.00 0.00 C ATOM 164 CG LYS A 10 34.736 7.088 -3.388 1.00 0.00 C ATOM 165 CD LYS A 10 34.947 8.604 -3.510 1.00 0.00 C ATOM 166 CE LYS A 10 35.856 8.958 -4.692 1.00 0.00 C ATOM 167 NZ LYS A 10 35.615 10.312 -5.157 1.00 0.00 N ATOM 0 H LYS A 10 32.528 4.565 -2.094 1.00 0.00 H new ATOM 0 HA LYS A 10 34.268 6.467 -0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 10 32.955 5.895 -3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 10 32.668 7.584 -3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 10 35.471 6.674 -2.697 1.00 0.00 H new ATOM 0 HG3 LYS A 10 34.910 6.619 -4.356 1.00 0.00 H new ATOM 0 HD2 LYS A 10 33.982 9.097 -3.633 1.00 0.00 H new ATOM 0 HD3 LYS A 10 35.385 8.986 -2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 10 36.899 8.854 -4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 10 35.685 8.255 -5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 36.245 10.522 -5.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 34.625 10.403 -5.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 35.802 10.983 -4.384 1.00 0.00 H new ATOM 181 N ALA A 11 31.042 7.105 -0.726 1.00 0.00 N ATOM 182 CA ALA A 11 30.034 8.001 -0.155 1.00 0.00 C ATOM 183 C ALA A 11 30.148 8.126 1.377 1.00 0.00 C ATOM 184 O ALA A 11 29.645 9.078 1.957 1.00 0.00 O ATOM 185 CB ALA A 11 28.621 7.542 -0.538 1.00 0.00 C ATOM 0 H ALA A 11 30.669 6.245 -1.127 1.00 0.00 H new ATOM 0 HA ALA A 11 30.223 8.988 -0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 11 27.888 8.221 -0.104 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.519 7.544 -1.623 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.451 6.534 -0.160 1.00 0.00 H new ATOM 191 N LEU A 12 30.848 7.144 1.993 1.00 0.00 N ATOM 192 CA LEU A 12 31.112 7.205 3.426 1.00 0.00 C ATOM 193 C LEU A 12 32.277 8.186 3.758 1.00 0.00 C ATOM 194 O LEU A 12 32.676 8.289 4.910 1.00 0.00 O ATOM 195 CB LEU A 12 31.464 5.798 3.937 1.00 0.00 C ATOM 196 CG LEU A 12 30.337 4.739 3.964 1.00 0.00 C ATOM 197 CD1 LEU A 12 30.483 3.751 2.810 1.00 0.00 C ATOM 198 CD2 LEU A 12 30.361 3.928 5.262 1.00 0.00 C ATOM 0 H LEU A 12 31.227 6.323 1.521 1.00 0.00 H new ATOM 0 HA LEU A 12 30.214 7.575 3.920 1.00 0.00 H new ATOM 0 HB2 LEU A 12 32.274 5.410 3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 12 31.855 5.897 4.950 1.00 0.00 H new ATOM 0 HG LEU A 12 29.399 5.289 3.881 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.677 3.018 2.854 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.433 4.288 1.863 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.443 3.240 2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.556 3.193 5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.318 3.415 5.353 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.226 4.597 6.112 1.00 0.00 H new ATOM 210 N GLY A 13 32.787 8.894 2.715 1.00 0.00 N ATOM 211 CA GLY A 13 33.826 9.914 2.882 1.00 0.00 C ATOM 212 C GLY A 13 35.234 9.409 2.526 1.00 0.00 C ATOM 213 O GLY A 13 36.225 9.929 3.024 1.00 0.00 O ATOM 0 H GLY A 13 32.485 8.767 1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.586 10.773 2.256 1.00 0.00 H new ATOM 0 HA3 GLY A 13 33.822 10.261 3.915 1.00 0.00 H new ATOM 217 N PHE A 14 35.260 8.359 1.663 1.00 0.00 N ATOM 218 CA PHE A 14 36.504 7.652 1.346 1.00 0.00 C ATOM 219 C PHE A 14 36.966 8.038 -0.076 1.00 0.00 C ATOM 220 O PHE A 14 36.825 9.187 -0.478 1.00 0.00 O ATOM 221 CB PHE A 14 36.274 6.136 1.548 1.00 0.00 C ATOM 222 CG PHE A 14 35.705 5.790 2.905 1.00 0.00 C ATOM 223 CD1 PHE A 14 35.879 6.618 4.018 1.00 0.00 C ATOM 224 CD2 PHE A 14 34.944 4.636 3.050 1.00 0.00 C ATOM 225 CE1 PHE A 14 35.213 6.354 5.201 1.00 0.00 C ATOM 226 CE2 PHE A 14 34.283 4.366 4.237 1.00 0.00 C ATOM 227 CZ PHE A 14 34.394 5.250 5.304 1.00 0.00 C ATOM 0 H PHE A 14 34.436 7.995 1.185 1.00 0.00 H new ATOM 0 HA PHE A 14 37.316 7.940 2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 14 35.597 5.773 0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 14 37.220 5.612 1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 14 36.539 7.471 3.953 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.867 3.941 2.227 1.00 0.00 H new ATOM 0 HE1 PHE A 14 35.335 7.015 6.047 1.00 0.00 H new ATOM 0 HE2 PHE A 14 33.684 3.473 4.333 1.00 0.00 H new ATOM 0 HZ PHE A 14 33.839 5.072 6.213 1.00 0.00 H new ATOM 237 N GLU A 15 37.524 7.042 -0.804 1.00 0.00 N ATOM 238 CA GLU A 15 38.020 7.254 -2.160 1.00 0.00 C ATOM 239 C GLU A 15 38.044 5.907 -2.885 1.00 0.00 C ATOM 240 O GLU A 15 38.470 4.911 -2.322 1.00 0.00 O ATOM 241 CB GLU A 15 39.433 7.860 -2.169 1.00 0.00 C ATOM 242 CG GLU A 15 39.717 8.680 -3.441 1.00 0.00 C ATOM 243 CD GLU A 15 39.207 10.137 -3.365 1.00 0.00 C ATOM 244 OE1 GLU A 15 39.215 10.713 -2.278 1.00 0.00 O ATOM 245 OE2 GLU A 15 38.819 10.685 -4.397 1.00 0.00 O ATOM 0 H GLU A 15 37.636 6.087 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 15 37.356 7.959 -2.661 1.00 0.00 H new ATOM 0 HB2 GLU A 15 39.556 8.499 -1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 15 40.168 7.060 -2.085 1.00 0.00 H new ATOM 0 HG2 GLU A 15 40.791 8.689 -3.625 1.00 0.00 H new ATOM 0 HG3 GLU A 15 39.252 8.185 -4.294 1.00 0.00 H new ATOM 252 N GLU A 16 37.584 5.951 -4.151 1.00 0.00 N ATOM 253 CA GLU A 16 37.436 4.797 -5.037 1.00 0.00 C ATOM 254 C GLU A 16 38.675 3.855 -5.078 1.00 0.00 C ATOM 255 O GLU A 16 38.552 2.687 -5.418 1.00 0.00 O ATOM 256 CB GLU A 16 37.023 5.311 -6.422 1.00 0.00 C ATOM 257 CG GLU A 16 37.092 4.285 -7.573 1.00 0.00 C ATOM 258 CD GLU A 16 38.478 4.214 -8.245 1.00 0.00 C ATOM 259 OE1 GLU A 16 38.945 5.246 -8.719 1.00 0.00 O ATOM 260 OE2 GLU A 16 39.071 3.135 -8.295 1.00 0.00 O ATOM 0 H GLU A 16 37.298 6.825 -4.593 1.00 0.00 H new ATOM 0 HA GLU A 16 36.655 4.151 -4.635 1.00 0.00 H new ATOM 0 HB2 GLU A 16 36.002 5.688 -6.358 1.00 0.00 H new ATOM 0 HB3 GLU A 16 37.660 6.158 -6.678 1.00 0.00 H new ATOM 0 HG2 GLU A 16 36.832 3.299 -7.188 1.00 0.00 H new ATOM 0 HG3 GLU A 16 36.345 4.541 -8.324 1.00 0.00 H new ATOM 267 N SER A 17 39.849 4.400 -4.700 1.00 0.00 N ATOM 268 CA SER A 17 41.067 3.605 -4.636 1.00 0.00 C ATOM 269 C SER A 17 41.137 2.792 -3.334 1.00 0.00 C ATOM 270 O SER A 17 41.343 1.589 -3.379 1.00 0.00 O ATOM 271 CB SER A 17 42.265 4.559 -4.732 1.00 0.00 C ATOM 272 OG SER A 17 42.805 4.629 -6.036 1.00 0.00 O ATOM 0 H SER A 17 39.967 5.379 -4.439 1.00 0.00 H new ATOM 0 HA SER A 17 41.078 2.893 -5.462 1.00 0.00 H new ATOM 0 HB2 SER A 17 41.956 5.556 -4.417 1.00 0.00 H new ATOM 0 HB3 SER A 17 43.041 4.232 -4.039 1.00 0.00 H new ATOM 0 HG SER A 17 43.563 5.250 -6.043 1.00 0.00 H new ATOM 278 N LEU A 18 40.956 3.496 -2.184 1.00 0.00 N ATOM 279 CA LEU A 18 40.959 2.785 -0.899 1.00 0.00 C ATOM 280 C LEU A 18 39.745 1.870 -0.768 1.00 0.00 C ATOM 281 O LEU A 18 39.749 0.944 0.027 1.00 0.00 O ATOM 282 CB LEU A 18 41.101 3.732 0.310 1.00 0.00 C ATOM 283 CG LEU A 18 39.841 4.411 0.899 1.00 0.00 C ATOM 284 CD1 LEU A 18 39.613 4.037 2.374 1.00 0.00 C ATOM 285 CD2 LEU A 18 39.943 5.931 0.786 1.00 0.00 C ATOM 0 H LEU A 18 40.814 4.504 -2.128 1.00 0.00 H new ATOM 0 HA LEU A 18 41.849 2.156 -0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 18 41.573 3.167 1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 18 41.795 4.523 0.026 1.00 0.00 H new ATOM 0 HG LEU A 18 38.994 4.049 0.316 1.00 0.00 H new ATOM 0 HD11 LEU A 18 38.718 4.538 2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 18 39.487 2.958 2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 18 40.473 4.350 2.966 1.00 0.00 H new ATOM 0 HD21 LEU A 18 39.047 6.388 1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 18 40.819 6.279 1.334 1.00 0.00 H new ATOM 0 HD23 LEU A 18 40.036 6.212 -0.263 1.00 0.00 H new ATOM 297 N VAL A 19 38.742 2.189 -1.599 1.00 0.00 N ATOM 298 CA VAL A 19 37.476 1.493 -1.733 1.00 0.00 C ATOM 299 C VAL A 19 37.686 0.152 -2.447 1.00 0.00 C ATOM 300 O VAL A 19 37.353 -0.895 -1.922 1.00 0.00 O ATOM 301 CB VAL A 19 36.586 2.436 -2.547 1.00 0.00 C ATOM 302 CG1 VAL A 19 35.512 1.729 -3.364 1.00 0.00 C ATOM 303 CG2 VAL A 19 36.010 3.602 -1.722 1.00 0.00 C ATOM 0 H VAL A 19 38.808 2.989 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 19 37.021 1.258 -0.771 1.00 0.00 H new ATOM 0 HB VAL A 19 37.267 2.878 -3.274 1.00 0.00 H new ATOM 0 HG11 VAL A 19 34.926 2.468 -3.911 1.00 0.00 H new ATOM 0 HG12 VAL A 19 35.983 1.045 -4.070 1.00 0.00 H new ATOM 0 HG13 VAL A 19 34.858 1.168 -2.697 1.00 0.00 H new ATOM 0 HG21 VAL A 19 35.390 4.229 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 19 35.405 3.206 -0.906 1.00 0.00 H new ATOM 0 HG23 VAL A 19 36.827 4.197 -1.313 1.00 0.00 H new ATOM 313 N ILE A 20 38.236 0.265 -3.676 1.00 0.00 N ATOM 314 CA ILE A 20 38.472 -0.899 -4.524 1.00 0.00 C ATOM 315 C ILE A 20 39.366 -1.922 -3.832 1.00 0.00 C ATOM 316 O ILE A 20 39.030 -3.090 -3.782 1.00 0.00 O ATOM 317 CB ILE A 20 39.047 -0.459 -5.887 1.00 0.00 C ATOM 318 CG1 ILE A 20 37.919 -0.033 -6.833 1.00 0.00 C ATOM 319 CG2 ILE A 20 39.956 -1.494 -6.582 1.00 0.00 C ATOM 320 CD1 ILE A 20 37.014 -1.202 -7.249 1.00 0.00 C ATOM 0 H ILE A 20 38.520 1.152 -4.092 1.00 0.00 H new ATOM 0 HA ILE A 20 37.517 -1.392 -4.706 1.00 0.00 H new ATOM 0 HB ILE A 20 39.695 0.387 -5.657 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.314 0.733 -6.347 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.351 0.420 -7.725 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.308 -1.090 -7.531 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.810 -1.716 -5.942 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.392 -2.409 -6.764 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.234 -0.838 -7.918 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.609 -1.958 -7.762 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.556 -1.640 -6.363 1.00 0.00 H new ATOM 332 N GLN A 21 40.497 -1.410 -3.309 1.00 0.00 N ATOM 333 CA GLN A 21 41.445 -2.249 -2.587 1.00 0.00 C ATOM 334 C GLN A 21 40.859 -2.768 -1.258 1.00 0.00 C ATOM 335 O GLN A 21 41.231 -3.837 -0.805 1.00 0.00 O ATOM 336 CB GLN A 21 42.731 -1.446 -2.332 1.00 0.00 C ATOM 337 CG GLN A 21 43.587 -1.291 -3.599 1.00 0.00 C ATOM 338 CD GLN A 21 44.749 -0.298 -3.395 1.00 0.00 C ATOM 339 OE1 GLN A 21 44.706 0.592 -2.556 1.00 0.00 O ATOM 340 NE2 GLN A 21 45.769 -0.498 -4.253 1.00 0.00 N ATOM 0 H GLN A 21 40.766 -0.428 -3.377 1.00 0.00 H new ATOM 0 HA GLN A 21 41.668 -3.124 -3.198 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.470 -0.459 -1.950 1.00 0.00 H new ATOM 0 HB3 GLN A 21 43.318 -1.942 -1.559 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.987 -2.263 -3.887 1.00 0.00 H new ATOM 0 HG3 GLN A 21 42.958 -0.949 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 21 45.728 -1.265 -4.924 1.00 0.00 H new ATOM 0 HE22 GLN A 21 46.582 0.118 -4.231 1.00 0.00 H new ATOM 349 N ALA A 22 39.925 -1.974 -0.679 1.00 0.00 N ATOM 350 CA ALA A 22 39.228 -2.393 0.539 1.00 0.00 C ATOM 351 C ALA A 22 38.095 -3.379 0.259 1.00 0.00 C ATOM 352 O ALA A 22 37.607 -4.014 1.180 1.00 0.00 O ATOM 353 CB ALA A 22 38.546 -1.209 1.228 1.00 0.00 C ATOM 0 H ALA A 22 39.648 -1.059 -1.035 1.00 0.00 H new ATOM 0 HA ALA A 22 40.005 -2.846 1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 22 38.038 -1.555 2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.295 -0.464 1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.818 -0.763 0.550 1.00 0.00 H new ATOM 359 N TYR A 23 37.688 -3.440 -1.027 1.00 0.00 N ATOM 360 CA TYR A 23 36.597 -4.314 -1.442 1.00 0.00 C ATOM 361 C TYR A 23 37.174 -5.594 -2.044 1.00 0.00 C ATOM 362 O TYR A 23 36.532 -6.624 -2.014 1.00 0.00 O ATOM 363 CB TYR A 23 35.671 -3.594 -2.448 1.00 0.00 C ATOM 364 CG TYR A 23 34.210 -3.907 -2.235 1.00 0.00 C ATOM 365 CD1 TYR A 23 33.551 -3.305 -1.177 1.00 0.00 C ATOM 366 CD2 TYR A 23 33.494 -4.762 -3.066 1.00 0.00 C ATOM 367 CE1 TYR A 23 32.203 -3.535 -0.939 1.00 0.00 C ATOM 368 CE2 TYR A 23 32.140 -5.001 -2.843 1.00 0.00 C ATOM 369 CZ TYR A 23 31.494 -4.374 -1.783 1.00 0.00 C ATOM 370 OH TYR A 23 30.146 -4.563 -1.555 1.00 0.00 O ATOM 0 H TYR A 23 38.102 -2.894 -1.783 1.00 0.00 H new ATOM 0 HA TYR A 23 35.994 -4.574 -0.572 1.00 0.00 H new ATOM 0 HB2 TYR A 23 35.822 -2.518 -2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 23 35.954 -3.879 -3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 23 34.097 -2.642 -0.523 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.993 -5.246 -3.893 1.00 0.00 H new ATOM 0 HE1 TYR A 23 31.710 -3.063 -0.102 1.00 0.00 H new ATOM 0 HE2 TYR A 23 31.594 -5.671 -3.491 1.00 0.00 H new ATOM 0 HH TYR A 23 30.017 -5.358 -0.997 1.00 0.00 H new ATOM 380 N PHE A 24 38.405 -5.485 -2.585 1.00 0.00 N ATOM 381 CA PHE A 24 39.039 -6.604 -3.277 1.00 0.00 C ATOM 382 C PHE A 24 39.860 -7.437 -2.284 1.00 0.00 C ATOM 383 O PHE A 24 39.887 -8.656 -2.354 1.00 0.00 O ATOM 384 CB PHE A 24 39.961 -6.078 -4.398 1.00 0.00 C ATOM 385 CG PHE A 24 39.435 -6.342 -5.782 1.00 0.00 C ATOM 386 CD1 PHE A 24 39.557 -7.610 -6.337 1.00 0.00 C ATOM 387 CD2 PHE A 24 38.841 -5.332 -6.531 1.00 0.00 C ATOM 388 CE1 PHE A 24 39.127 -7.857 -7.633 1.00 0.00 C ATOM 389 CE2 PHE A 24 38.414 -5.571 -7.831 1.00 0.00 C ATOM 390 CZ PHE A 24 38.566 -6.834 -8.386 1.00 0.00 C ATOM 0 H PHE A 24 38.969 -4.636 -2.552 1.00 0.00 H new ATOM 0 HA PHE A 24 38.263 -7.231 -3.716 1.00 0.00 H new ATOM 0 HB2 PHE A 24 40.100 -5.005 -4.269 1.00 0.00 H new ATOM 0 HB3 PHE A 24 40.943 -6.541 -4.297 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.990 -8.410 -5.755 1.00 0.00 H new ATOM 0 HD2 PHE A 24 38.710 -4.352 -6.097 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.229 -8.845 -8.056 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.965 -4.776 -8.408 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.249 -7.021 -9.401 1.00 0.00 H new ATOM 400 N ALA A 25 40.519 -6.698 -1.362 1.00 0.00 N ATOM 401 CA ALA A 25 41.288 -7.335 -0.299 1.00 0.00 C ATOM 402 C ALA A 25 40.353 -8.033 0.708 1.00 0.00 C ATOM 403 O ALA A 25 40.729 -9.003 1.349 1.00 0.00 O ATOM 404 CB ALA A 25 42.154 -6.290 0.412 1.00 0.00 C ATOM 0 H ALA A 25 40.527 -5.678 -1.342 1.00 0.00 H new ATOM 0 HA ALA A 25 41.935 -8.093 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 25 42.727 -6.771 1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 25 42.838 -5.836 -0.305 1.00 0.00 H new ATOM 0 HB3 ALA A 25 41.514 -5.519 0.842 1.00 0.00 H new ATOM 410 N CYS A 26 39.114 -7.490 0.776 1.00 0.00 N ATOM 411 CA CYS A 26 38.066 -8.072 1.610 1.00 0.00 C ATOM 412 C CYS A 26 37.329 -9.238 0.924 1.00 0.00 C ATOM 413 O CYS A 26 36.358 -9.740 1.472 1.00 0.00 O ATOM 414 CB CYS A 26 37.040 -6.984 1.955 1.00 0.00 C ATOM 415 SG CYS A 26 37.403 -6.273 3.582 1.00 0.00 S ATOM 0 H CYS A 26 38.829 -6.656 0.263 1.00 0.00 H new ATOM 0 HA CYS A 26 38.550 -8.467 2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 26 37.060 -6.202 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.035 -7.407 1.951 1.00 0.00 H new ATOM 0 HG CYS A 26 38.364 -5.404 3.471 1.00 0.00 H new ATOM 421 N GLU A 27 37.802 -9.625 -0.288 1.00 0.00 N ATOM 422 CA GLU A 27 37.121 -10.653 -1.081 1.00 0.00 C ATOM 423 C GLU A 27 35.650 -10.265 -1.366 1.00 0.00 C ATOM 424 O GLU A 27 34.709 -10.959 -1.009 1.00 0.00 O ATOM 425 CB GLU A 27 37.297 -12.040 -0.427 1.00 0.00 C ATOM 426 CG GLU A 27 36.407 -13.145 -1.026 1.00 0.00 C ATOM 427 CD GLU A 27 37.046 -14.538 -0.932 1.00 0.00 C ATOM 428 OE1 GLU A 27 37.931 -14.826 -1.736 1.00 0.00 O ATOM 429 OE2 GLU A 27 36.646 -15.321 -0.070 1.00 0.00 O ATOM 0 H GLU A 27 38.641 -9.241 -0.723 1.00 0.00 H new ATOM 0 HA GLU A 27 37.589 -10.720 -2.063 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.340 -12.341 -0.519 1.00 0.00 H new ATOM 0 HB3 GLU A 27 37.082 -11.955 0.638 1.00 0.00 H new ATOM 0 HG2 GLU A 27 35.448 -13.154 -0.508 1.00 0.00 H new ATOM 0 HG3 GLU A 27 36.202 -12.914 -2.071 1.00 0.00 H new ATOM 436 N LYS A 28 35.553 -9.098 -2.038 1.00 0.00 N ATOM 437 CA LYS A 28 34.341 -8.502 -2.596 1.00 0.00 C ATOM 438 C LYS A 28 33.095 -8.785 -1.743 1.00 0.00 C ATOM 439 O LYS A 28 32.117 -9.357 -2.205 1.00 0.00 O ATOM 440 CB LYS A 28 34.198 -9.006 -4.037 1.00 0.00 C ATOM 441 CG LYS A 28 35.488 -8.889 -4.863 1.00 0.00 C ATOM 442 CD LYS A 28 35.799 -7.459 -5.322 1.00 0.00 C ATOM 443 CE LYS A 28 35.447 -7.209 -6.783 1.00 0.00 C ATOM 444 NZ LYS A 28 35.955 -8.242 -7.680 1.00 0.00 N ATOM 0 H LYS A 28 36.375 -8.519 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 28 34.429 -7.416 -2.593 1.00 0.00 H new ATOM 0 HB2 LYS A 28 33.883 -10.049 -4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.407 -8.443 -4.533 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.324 -9.260 -4.270 1.00 0.00 H new ATOM 0 HG3 LYS A 28 35.408 -9.533 -5.739 1.00 0.00 H new ATOM 0 HD2 LYS A 28 35.249 -6.756 -4.697 1.00 0.00 H new ATOM 0 HD3 LYS A 28 36.860 -7.258 -5.171 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.363 -7.149 -6.884 1.00 0.00 H new ATOM 0 HE3 LYS A 28 35.849 -6.243 -7.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 36.600 -7.813 -8.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 36.468 -8.959 -7.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 35.160 -8.691 -8.178 1.00 0.00 H new ATOM 458 N ASN A 29 33.233 -8.376 -0.458 1.00 0.00 N ATOM 459 CA ASN A 29 32.220 -8.687 0.547 1.00 0.00 C ATOM 460 C ASN A 29 31.394 -7.413 0.781 1.00 0.00 C ATOM 461 O ASN A 29 31.161 -6.677 -0.165 1.00 0.00 O ATOM 462 CB ASN A 29 32.917 -9.262 1.798 1.00 0.00 C ATOM 463 CG ASN A 29 32.017 -10.286 2.517 1.00 0.00 C ATOM 464 OD1 ASN A 29 30.877 -10.013 2.867 1.00 0.00 O ATOM 465 ND2 ASN A 29 32.597 -11.492 2.676 1.00 0.00 N ATOM 0 H ASN A 29 34.027 -7.839 -0.109 1.00 0.00 H new ATOM 0 HA ASN A 29 31.519 -9.459 0.230 1.00 0.00 H new ATOM 0 HB2 ASN A 29 33.854 -9.738 1.509 1.00 0.00 H new ATOM 0 HB3 ASN A 29 33.169 -8.452 2.482 1.00 0.00 H new ATOM 0 HD21 ASN A 29 32.079 -12.253 3.115 1.00 0.00 H new ATOM 0 HD22 ASN A 29 33.554 -11.644 2.358 1.00 0.00 H new ATOM 472 N GLU A 30 30.953 -7.177 2.038 1.00 0.00 N ATOM 473 CA GLU A 30 30.073 -6.036 2.308 1.00 0.00 C ATOM 474 C GLU A 30 30.428 -5.430 3.666 1.00 0.00 C ATOM 475 O GLU A 30 31.043 -4.380 3.753 1.00 0.00 O ATOM 476 CB GLU A 30 28.597 -6.473 2.269 1.00 0.00 C ATOM 477 CG GLU A 30 28.095 -6.839 0.863 1.00 0.00 C ATOM 478 CD GLU A 30 26.680 -7.451 0.871 1.00 0.00 C ATOM 479 OE1 GLU A 30 26.265 -8.000 1.893 1.00 0.00 O ATOM 480 OE2 GLU A 30 26.006 -7.378 -0.156 1.00 0.00 O ATOM 0 H GLU A 30 31.187 -7.745 2.852 1.00 0.00 H new ATOM 0 HA GLU A 30 30.216 -5.279 1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 30 28.465 -7.332 2.927 1.00 0.00 H new ATOM 0 HB3 GLU A 30 27.979 -5.668 2.667 1.00 0.00 H new ATOM 0 HG2 GLU A 30 28.095 -5.945 0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 30 28.789 -7.546 0.408 1.00 0.00 H new ATOM 487 N ASN A 31 30.005 -6.168 4.714 1.00 0.00 N ATOM 488 CA ASN A 31 30.294 -5.782 6.090 1.00 0.00 C ATOM 489 C ASN A 31 31.805 -5.769 6.356 1.00 0.00 C ATOM 490 O ASN A 31 32.257 -5.108 7.277 1.00 0.00 O ATOM 491 CB ASN A 31 29.618 -6.784 7.054 1.00 0.00 C ATOM 492 CG ASN A 31 28.599 -6.098 7.976 1.00 0.00 C ATOM 493 OD1 ASN A 31 28.811 -4.999 8.469 1.00 0.00 O ATOM 494 ND2 ASN A 31 27.484 -6.826 8.173 1.00 0.00 N ATOM 0 H ASN A 31 29.465 -7.029 4.623 1.00 0.00 H new ATOM 0 HA ASN A 31 29.906 -4.777 6.253 1.00 0.00 H new ATOM 0 HB2 ASN A 31 29.118 -7.562 6.476 1.00 0.00 H new ATOM 0 HB3 ASN A 31 30.380 -7.276 7.658 1.00 0.00 H new ATOM 0 HD21 ASN A 31 26.740 -6.467 8.771 1.00 0.00 H new ATOM 0 HD22 ASN A 31 27.383 -7.736 7.724 1.00 0.00 H new ATOM 501 N LEU A 32 32.539 -6.536 5.515 1.00 0.00 N ATOM 502 CA LEU A 32 33.984 -6.640 5.685 1.00 0.00 C ATOM 503 C LEU A 32 34.659 -5.386 5.117 1.00 0.00 C ATOM 504 O LEU A 32 35.530 -4.796 5.732 1.00 0.00 O ATOM 505 CB LEU A 32 34.514 -7.875 4.927 1.00 0.00 C ATOM 506 CG LEU A 32 35.663 -8.627 5.626 1.00 0.00 C ATOM 507 CD1 LEU A 32 36.577 -7.750 6.490 1.00 0.00 C ATOM 508 CD2 LEU A 32 35.095 -9.774 6.456 1.00 0.00 C ATOM 0 H LEU A 32 32.156 -7.073 4.737 1.00 0.00 H new ATOM 0 HA LEU A 32 34.209 -6.736 6.747 1.00 0.00 H new ATOM 0 HB2 LEU A 32 33.688 -8.569 4.772 1.00 0.00 H new ATOM 0 HB3 LEU A 32 34.854 -7.559 3.941 1.00 0.00 H new ATOM 0 HG LEU A 32 36.301 -9.004 4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 32 37.354 -8.367 6.940 1.00 0.00 H new ATOM 0 HD12 LEU A 32 37.038 -6.982 5.869 1.00 0.00 H new ATOM 0 HD13 LEU A 32 35.989 -7.276 7.276 1.00 0.00 H new ATOM 0 HD21 LEU A 32 35.910 -10.304 6.949 1.00 0.00 H new ATOM 0 HD22 LEU A 32 34.413 -9.376 7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 32 34.556 -10.462 5.805 1.00 0.00 H new ATOM 520 N ALA A 33 34.187 -5.039 3.897 1.00 0.00 N ATOM 521 CA ALA A 33 34.706 -3.880 3.190 1.00 0.00 C ATOM 522 C ALA A 33 34.504 -2.593 3.984 1.00 0.00 C ATOM 523 O ALA A 33 35.426 -1.816 4.153 1.00 0.00 O ATOM 524 CB ALA A 33 34.000 -3.739 1.855 1.00 0.00 C ATOM 0 H ALA A 33 33.456 -5.548 3.399 1.00 0.00 H new ATOM 0 HA ALA A 33 35.775 -4.036 3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 33 34.391 -2.869 1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 33 34.171 -4.634 1.257 1.00 0.00 H new ATOM 0 HB3 ALA A 33 32.930 -3.612 2.021 1.00 0.00 H new ATOM 530 N ALA A 34 33.256 -2.433 4.478 1.00 0.00 N ATOM 531 CA ALA A 34 32.959 -1.300 5.343 1.00 0.00 C ATOM 532 C ALA A 34 33.898 -1.312 6.552 1.00 0.00 C ATOM 533 O ALA A 34 34.528 -0.320 6.863 1.00 0.00 O ATOM 534 CB ALA A 34 31.497 -1.335 5.795 1.00 0.00 C ATOM 0 H ALA A 34 32.471 -3.058 4.294 1.00 0.00 H new ATOM 0 HA ALA A 34 33.116 -0.378 4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 34 31.295 -0.480 6.440 1.00 0.00 H new ATOM 0 HB2 ALA A 34 30.845 -1.293 4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 34 31.308 -2.257 6.345 1.00 0.00 H new ATOM 540 N ASN A 35 34.014 -2.499 7.181 1.00 0.00 N ATOM 541 CA ASN A 35 34.920 -2.577 8.326 1.00 0.00 C ATOM 542 C ASN A 35 36.361 -2.150 7.981 1.00 0.00 C ATOM 543 O ASN A 35 37.021 -1.505 8.787 1.00 0.00 O ATOM 544 CB ASN A 35 34.951 -3.999 8.901 1.00 0.00 C ATOM 545 CG ASN A 35 34.904 -3.902 10.429 1.00 0.00 C ATOM 546 OD1 ASN A 35 35.820 -3.416 11.075 1.00 0.00 O ATOM 547 ND2 ASN A 35 33.738 -4.339 10.936 1.00 0.00 N ATOM 0 H ASN A 35 33.525 -3.359 6.933 1.00 0.00 H new ATOM 0 HA ASN A 35 34.528 -1.879 9.066 1.00 0.00 H new ATOM 0 HB2 ASN A 35 34.104 -4.577 8.531 1.00 0.00 H new ATOM 0 HB3 ASN A 35 35.855 -4.518 8.581 1.00 0.00 H new ATOM 0 HD21 ASN A 35 33.563 -4.278 11.939 1.00 0.00 H new ATOM 0 HD22 ASN A 35 33.028 -4.732 10.318 1.00 0.00 H new ATOM 554 N PHE A 36 36.804 -2.501 6.762 1.00 0.00 N ATOM 555 CA PHE A 36 38.129 -2.103 6.280 1.00 0.00 C ATOM 556 C PHE A 36 38.251 -0.561 6.244 1.00 0.00 C ATOM 557 O PHE A 36 39.170 0.019 6.798 1.00 0.00 O ATOM 558 CB PHE A 36 38.377 -2.735 4.893 1.00 0.00 C ATOM 559 CG PHE A 36 39.754 -2.486 4.313 1.00 0.00 C ATOM 560 CD1 PHE A 36 40.150 -1.208 3.917 1.00 0.00 C ATOM 561 CD2 PHE A 36 40.642 -3.540 4.112 1.00 0.00 C ATOM 562 CE1 PHE A 36 41.389 -0.981 3.336 1.00 0.00 C ATOM 563 CE2 PHE A 36 41.887 -3.320 3.531 1.00 0.00 C ATOM 564 CZ PHE A 36 42.261 -2.040 3.141 1.00 0.00 C ATOM 0 H PHE A 36 36.264 -3.057 6.099 1.00 0.00 H new ATOM 0 HA PHE A 36 38.896 -2.467 6.963 1.00 0.00 H new ATOM 0 HB2 PHE A 36 38.220 -3.811 4.967 1.00 0.00 H new ATOM 0 HB3 PHE A 36 37.631 -2.351 4.197 1.00 0.00 H new ATOM 0 HD1 PHE A 36 39.477 -0.377 4.066 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.361 -4.539 4.410 1.00 0.00 H new ATOM 0 HE1 PHE A 36 41.673 0.017 3.037 1.00 0.00 H new ATOM 0 HE2 PHE A 36 42.565 -4.147 3.383 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.227 -1.871 2.688 1.00 0.00 H new ATOM 574 N LEU A 37 37.288 0.068 5.539 1.00 0.00 N ATOM 575 CA LEU A 37 37.442 1.486 5.259 1.00 0.00 C ATOM 576 C LEU A 37 37.267 2.356 6.528 1.00 0.00 C ATOM 577 O LEU A 37 37.817 3.446 6.627 1.00 0.00 O ATOM 578 CB LEU A 37 36.451 1.910 4.178 1.00 0.00 C ATOM 579 CG LEU A 37 36.664 1.253 2.798 1.00 0.00 C ATOM 580 CD1 LEU A 37 35.455 0.415 2.394 1.00 0.00 C ATOM 581 CD2 LEU A 37 36.973 2.281 1.691 1.00 0.00 C ATOM 0 H LEU A 37 36.441 -0.368 5.175 1.00 0.00 H new ATOM 0 HA LEU A 37 38.460 1.645 4.903 1.00 0.00 H new ATOM 0 HB2 LEU A 37 35.443 1.679 4.521 1.00 0.00 H new ATOM 0 HB3 LEU A 37 36.507 2.992 4.060 1.00 0.00 H new ATOM 0 HG LEU A 37 37.534 0.606 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.634 -0.035 1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 37 35.294 -0.371 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 37 34.572 1.052 2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 37 37.114 1.763 0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 37 36.142 2.981 1.603 1.00 0.00 H new ATOM 0 HD23 LEU A 37 37.882 2.827 1.945 1.00 0.00 H new ATOM 593 N LEU A 38 36.478 1.794 7.478 1.00 0.00 N ATOM 594 CA LEU A 38 36.131 2.499 8.708 1.00 0.00 C ATOM 595 C LEU A 38 37.213 2.260 9.793 1.00 0.00 C ATOM 596 O LEU A 38 37.407 3.069 10.690 1.00 0.00 O ATOM 597 CB LEU A 38 34.732 2.097 9.248 1.00 0.00 C ATOM 598 CG LEU A 38 33.526 2.053 8.267 1.00 0.00 C ATOM 599 CD1 LEU A 38 32.296 2.805 8.787 1.00 0.00 C ATOM 600 CD2 LEU A 38 33.840 2.556 6.862 1.00 0.00 C ATOM 0 H LEU A 38 36.079 0.858 7.404 1.00 0.00 H new ATOM 0 HA LEU A 38 36.090 3.561 8.465 1.00 0.00 H new ATOM 0 HB2 LEU A 38 34.825 1.109 9.698 1.00 0.00 H new ATOM 0 HB3 LEU A 38 34.478 2.790 10.050 1.00 0.00 H new ATOM 0 HG LEU A 38 33.302 0.988 8.206 1.00 0.00 H new ATOM 0 HD11 LEU A 38 31.491 2.736 8.055 1.00 0.00 H new ATOM 0 HD12 LEU A 38 31.970 2.363 9.728 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.551 3.853 8.947 1.00 0.00 H new ATOM 0 HD21 LEU A 38 32.945 2.491 6.244 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.171 3.593 6.912 1.00 0.00 H new ATOM 0 HD23 LEU A 38 34.629 1.944 6.424 1.00 0.00 H new ATOM 612 N SER A 39 37.899 1.099 9.635 1.00 0.00 N ATOM 613 CA SER A 39 38.965 0.686 10.547 1.00 0.00 C ATOM 614 C SER A 39 40.254 1.479 10.286 1.00 0.00 C ATOM 615 O SER A 39 41.014 1.759 11.202 1.00 0.00 O ATOM 616 CB SER A 39 39.286 -0.817 10.405 1.00 0.00 C ATOM 617 OG SER A 39 38.377 -1.683 11.049 1.00 0.00 O ATOM 0 H SER A 39 37.722 0.439 8.878 1.00 0.00 H new ATOM 0 HA SER A 39 38.602 0.885 11.555 1.00 0.00 H new ATOM 0 HB2 SER A 39 39.316 -1.068 9.345 1.00 0.00 H new ATOM 0 HB3 SER A 39 40.284 -1.000 10.804 1.00 0.00 H new ATOM 0 HG SER A 39 37.624 -1.871 10.450 1.00 0.00 H new ATOM 623 N GLN A 40 40.448 1.807 8.989 1.00 0.00 N ATOM 624 CA GLN A 40 41.638 2.534 8.565 1.00 0.00 C ATOM 625 C GLN A 40 41.527 4.001 9.040 1.00 0.00 C ATOM 626 O GLN A 40 40.870 4.835 8.429 1.00 0.00 O ATOM 627 CB GLN A 40 41.775 2.431 7.032 1.00 0.00 C ATOM 628 CG GLN A 40 42.480 1.169 6.476 1.00 0.00 C ATOM 629 CD GLN A 40 42.446 -0.104 7.355 1.00 0.00 C ATOM 630 OE1 GLN A 40 41.410 -0.588 7.779 1.00 0.00 O ATOM 631 NE2 GLN A 40 43.660 -0.632 7.577 1.00 0.00 N ATOM 0 H GLN A 40 39.799 1.578 8.236 1.00 0.00 H new ATOM 0 HA GLN A 40 42.536 2.104 9.009 1.00 0.00 H new ATOM 0 HB2 GLN A 40 40.776 2.481 6.598 1.00 0.00 H new ATOM 0 HB3 GLN A 40 42.320 3.307 6.680 1.00 0.00 H new ATOM 0 HG2 GLN A 40 42.030 0.927 5.513 1.00 0.00 H new ATOM 0 HG3 GLN A 40 43.523 1.421 6.286 1.00 0.00 H new ATOM 0 HE21 GLN A 40 44.491 -0.180 7.195 1.00 0.00 H new ATOM 0 HE22 GLN A 40 43.752 -1.486 8.128 1.00 0.00 H new ATOM 640 N ASN A 41 42.232 4.224 10.177 1.00 0.00 N ATOM 641 CA ASN A 41 42.299 5.514 10.866 1.00 0.00 C ATOM 642 C ASN A 41 42.871 6.575 9.918 1.00 0.00 C ATOM 643 O ASN A 41 43.856 6.341 9.227 1.00 0.00 O ATOM 644 CB ASN A 41 43.197 5.421 12.117 1.00 0.00 C ATOM 645 CG ASN A 41 43.088 4.058 12.823 1.00 0.00 C ATOM 646 OD1 ASN A 41 43.924 3.179 12.658 1.00 0.00 O ATOM 647 ND2 ASN A 41 41.987 3.939 13.583 1.00 0.00 N ATOM 0 H ASN A 41 42.774 3.494 10.639 1.00 0.00 H new ATOM 0 HA ASN A 41 41.291 5.791 11.174 1.00 0.00 H new ATOM 0 HB2 ASN A 41 44.234 5.595 11.829 1.00 0.00 H new ATOM 0 HB3 ASN A 41 42.923 6.211 12.816 1.00 0.00 H new ATOM 0 HD21 ASN A 41 41.799 3.066 14.075 1.00 0.00 H new ATOM 0 HD22 ASN A 41 41.339 4.722 13.668 1.00 0.00 H new ATOM 654 N PHE A 42 42.163 7.725 9.919 1.00 0.00 N ATOM 655 CA PHE A 42 42.458 8.786 8.965 1.00 0.00 C ATOM 656 C PHE A 42 41.522 9.969 9.246 1.00 0.00 C ATOM 657 O PHE A 42 40.314 9.812 9.361 1.00 0.00 O ATOM 658 CB PHE A 42 42.277 8.281 7.517 1.00 0.00 C ATOM 659 CG PHE A 42 42.441 9.381 6.504 1.00 0.00 C ATOM 660 CD1 PHE A 42 43.704 9.853 6.154 1.00 0.00 C ATOM 661 CD2 PHE A 42 41.320 9.947 5.912 1.00 0.00 C ATOM 662 CE1 PHE A 42 43.840 10.885 5.234 1.00 0.00 C ATOM 663 CE2 PHE A 42 41.451 10.977 4.993 1.00 0.00 C ATOM 664 CZ PHE A 42 42.711 11.448 4.655 1.00 0.00 C ATOM 0 H PHE A 42 41.398 7.929 10.562 1.00 0.00 H new ATOM 0 HA PHE A 42 43.495 9.103 9.076 1.00 0.00 H new ATOM 0 HB2 PHE A 42 43.003 7.494 7.316 1.00 0.00 H new ATOM 0 HB3 PHE A 42 41.287 7.837 7.411 1.00 0.00 H new ATOM 0 HD1 PHE A 42 44.584 9.414 6.601 1.00 0.00 H new ATOM 0 HD2 PHE A 42 40.337 9.582 6.170 1.00 0.00 H new ATOM 0 HE1 PHE A 42 44.822 11.248 4.970 1.00 0.00 H new ATOM 0 HE2 PHE A 42 40.572 11.412 4.541 1.00 0.00 H new ATOM 0 HZ PHE A 42 42.814 12.252 3.942 1.00 0.00 H new ATOM 674 N ASP A 43 42.182 11.151 9.336 1.00 0.00 N ATOM 675 CA ASP A 43 41.520 12.447 9.502 1.00 0.00 C ATOM 676 C ASP A 43 40.781 12.564 10.854 1.00 0.00 C ATOM 677 O ASP A 43 39.957 13.448 11.048 1.00 0.00 O ATOM 678 CB ASP A 43 40.573 12.700 8.306 1.00 0.00 C ATOM 679 CG ASP A 43 40.273 14.197 8.099 1.00 0.00 C ATOM 680 OD1 ASP A 43 41.201 14.935 7.770 1.00 0.00 O ATOM 681 OD2 ASP A 43 39.124 14.609 8.261 1.00 0.00 O ATOM 0 H ASP A 43 43.199 11.220 9.294 1.00 0.00 H new ATOM 0 HA ASP A 43 42.287 13.222 9.516 1.00 0.00 H new ATOM 0 HB2 ASP A 43 41.021 12.294 7.399 1.00 0.00 H new ATOM 0 HB3 ASP A 43 39.638 12.164 8.467 1.00 0.00 H new ATOM 686 N ASP A 44 41.112 11.595 11.740 1.00 0.00 N ATOM 687 CA ASP A 44 40.428 11.364 13.005 1.00 0.00 C ATOM 688 C ASP A 44 40.995 10.061 13.601 1.00 0.00 C ATOM 689 O ASP A 44 40.774 8.973 13.086 1.00 0.00 O ATOM 690 CB ASP A 44 38.884 11.322 12.858 1.00 0.00 C ATOM 691 CG ASP A 44 38.369 10.487 11.656 1.00 0.00 C ATOM 692 OD1 ASP A 44 38.334 9.258 11.744 1.00 0.00 O ATOM 693 OD2 ASP A 44 37.992 11.082 10.647 1.00 0.00 O ATOM 0 H ASP A 44 41.881 10.945 11.578 1.00 0.00 H new ATOM 0 HA ASP A 44 40.612 12.200 13.680 1.00 0.00 H new ATOM 0 HB2 ASP A 44 38.456 10.916 13.775 1.00 0.00 H new ATOM 0 HB3 ASP A 44 38.514 12.343 12.759 1.00 0.00 H new ATOM 698 N GLU A 45 41.737 10.254 14.718 1.00 0.00 N ATOM 699 CA GLU A 45 42.333 9.138 15.458 1.00 0.00 C ATOM 700 C GLU A 45 41.276 8.049 15.794 1.00 0.00 C ATOM 701 O GLU A 45 40.341 8.353 16.534 1.00 0.00 O ATOM 702 CB GLU A 45 43.003 9.668 16.751 1.00 0.00 C ATOM 703 CG GLU A 45 44.426 9.122 16.965 1.00 0.00 C ATOM 704 CD GLU A 45 45.526 9.984 16.309 1.00 0.00 C ATOM 705 OE1 GLU A 45 45.227 10.739 15.383 1.00 0.00 O ATOM 706 OE2 GLU A 45 46.676 9.895 16.740 1.00 0.00 O ATOM 707 OXT GLU A 45 41.392 6.921 15.308 1.00 0.00 O ATOM 0 H GLU A 45 41.931 11.172 15.118 1.00 0.00 H new ATOM 0 HA GLU A 45 43.090 8.672 14.827 1.00 0.00 H new ATOM 0 HB2 GLU A 45 43.041 10.757 16.713 1.00 0.00 H new ATOM 0 HB3 GLU A 45 42.385 9.400 17.608 1.00 0.00 H new ATOM 0 HG2 GLU A 45 44.622 9.052 18.035 1.00 0.00 H new ATOM 0 HG3 GLU A 45 44.482 8.110 16.563 1.00 0.00 H new TER 714 GLU A 45