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 K(o=1.2,f=-0.31) USER MOD Set 1.2: A 39 SER OG : rot 88:sc= 1.2 USER MOD Single : A 1 GLN : amide:sc= -0.125 K(o=-0.13,f=-0.87) USER MOD Single : A 1 GLN N :NH3+ -162:sc= 0 (180deg=-0.218) 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 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot -115:sc= 0.734 USER MOD Single : A 26 CYS SG : rot 80:sc= -4.23! USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0.155! (180deg=0.0637!) USER MOD Single : A 29 ASN : amide:sc= 0.0569 K(o=0.057,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc= -0.0485 X(o=-0.049,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.296 K(o=-0.3,f=-2.2!) USER MOD Single : A 41 ASN : amide:sc= -0.345 X(o=-0.34,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 29.309 -3.814 -12.251 1.00 0.00 N ATOM 2 CA GLN A 1 29.785 -4.954 -11.480 1.00 0.00 C ATOM 3 C GLN A 1 29.862 -4.588 -9.991 1.00 0.00 C ATOM 4 O GLN A 1 28.886 -4.714 -9.260 1.00 0.00 O ATOM 5 CB GLN A 1 31.130 -5.494 -12.004 1.00 0.00 C ATOM 6 CG GLN A 1 31.000 -6.172 -13.383 1.00 0.00 C ATOM 7 CD GLN A 1 31.451 -7.645 -13.374 1.00 0.00 C ATOM 8 OE1 GLN A 1 31.387 -8.341 -12.367 1.00 0.00 O ATOM 9 NE2 GLN A 1 31.910 -8.055 -14.568 1.00 0.00 N ATOM 0 H1 GLN A 1 28.971 -4.139 -13.179 1.00 0.00 H new ATOM 0 H2 GLN A 1 28.529 -3.352 -11.742 1.00 0.00 H new ATOM 0 H3 GLN A 1 30.086 -3.136 -12.384 1.00 0.00 H new ATOM 0 HA GLN A 1 29.066 -5.764 -11.601 1.00 0.00 H new ATOM 0 HB2 GLN A 1 31.845 -4.674 -12.072 1.00 0.00 H new ATOM 0 HB3 GLN A 1 31.534 -6.210 -11.288 1.00 0.00 H new ATOM 0 HG2 GLN A 1 29.962 -6.117 -13.712 1.00 0.00 H new ATOM 0 HG3 GLN A 1 31.595 -5.620 -14.111 1.00 0.00 H new ATOM 0 HE21 GLN A 1 31.929 -7.408 -15.357 1.00 0.00 H new ATOM 0 HE22 GLN A 1 32.240 -9.013 -14.686 1.00 0.00 H new ATOM 20 N GLU A 2 31.074 -4.137 -9.596 1.00 0.00 N ATOM 21 CA GLU A 2 31.327 -3.780 -8.205 1.00 0.00 C ATOM 22 C GLU A 2 31.163 -2.273 -7.986 1.00 0.00 C ATOM 23 O GLU A 2 31.032 -1.845 -6.852 1.00 0.00 O ATOM 24 CB GLU A 2 32.715 -4.289 -7.776 1.00 0.00 C ATOM 25 CG GLU A 2 32.852 -4.511 -6.254 1.00 0.00 C ATOM 26 CD GLU A 2 33.391 -3.267 -5.519 1.00 0.00 C ATOM 27 OE1 GLU A 2 34.580 -2.986 -5.655 1.00 0.00 O ATOM 28 OE2 GLU A 2 32.637 -2.609 -4.811 1.00 0.00 O ATOM 0 H GLU A 2 31.873 -4.017 -10.219 1.00 0.00 H new ATOM 0 HA GLU A 2 30.587 -4.267 -7.570 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.923 -5.227 -8.291 1.00 0.00 H new ATOM 0 HB3 GLU A 2 33.471 -3.573 -8.099 1.00 0.00 H new ATOM 0 HG2 GLU A 2 31.880 -4.780 -5.841 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.519 -5.353 -6.072 1.00 0.00 H new ATOM 35 N LYS A 3 31.139 -1.513 -9.116 1.00 0.00 N ATOM 36 CA LYS A 3 30.999 -0.046 -9.127 1.00 0.00 C ATOM 37 C LYS A 3 29.863 0.498 -8.241 1.00 0.00 C ATOM 38 O LYS A 3 29.877 1.648 -7.823 1.00 0.00 O ATOM 39 CB LYS A 3 30.841 0.481 -10.555 1.00 0.00 C ATOM 40 CG LYS A 3 29.661 -0.126 -11.328 1.00 0.00 C ATOM 41 CD LYS A 3 29.083 0.854 -12.362 1.00 0.00 C ATOM 42 CE LYS A 3 28.601 0.174 -13.652 1.00 0.00 C ATOM 43 NZ LYS A 3 29.365 0.633 -14.805 1.00 0.00 N ATOM 0 H LYS A 3 31.218 -1.915 -10.050 1.00 0.00 H new ATOM 0 HA LYS A 3 31.927 0.324 -8.691 1.00 0.00 H new ATOM 0 HB2 LYS A 3 30.717 1.563 -10.518 1.00 0.00 H new ATOM 0 HB3 LYS A 3 31.761 0.284 -11.106 1.00 0.00 H new ATOM 0 HG2 LYS A 3 29.988 -1.035 -11.833 1.00 0.00 H new ATOM 0 HG3 LYS A 3 28.879 -0.415 -10.626 1.00 0.00 H new ATOM 0 HD2 LYS A 3 28.249 1.393 -11.912 1.00 0.00 H new ATOM 0 HD3 LYS A 3 29.843 1.594 -12.613 1.00 0.00 H new ATOM 0 HE2 LYS A 3 28.698 -0.907 -13.555 1.00 0.00 H new ATOM 0 HE3 LYS A 3 27.543 0.386 -13.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 29.018 0.158 -15.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 29.252 1.662 -14.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 30.371 0.408 -14.667 1.00 0.00 H new ATOM 57 N GLU A 4 28.900 -0.405 -7.993 1.00 0.00 N ATOM 58 CA GLU A 4 27.728 -0.091 -7.194 1.00 0.00 C ATOM 59 C GLU A 4 28.120 0.233 -5.748 1.00 0.00 C ATOM 60 O GLU A 4 27.719 1.239 -5.175 1.00 0.00 O ATOM 61 CB GLU A 4 26.816 -1.325 -7.245 1.00 0.00 C ATOM 62 CG GLU A 4 25.328 -0.960 -7.322 1.00 0.00 C ATOM 63 CD GLU A 4 24.608 -1.286 -6.007 1.00 0.00 C ATOM 64 OE1 GLU A 4 24.574 -0.428 -5.132 1.00 0.00 O ATOM 65 OE2 GLU A 4 24.092 -2.396 -5.882 1.00 0.00 O ATOM 0 H GLU A 4 28.921 -1.363 -8.342 1.00 0.00 H new ATOM 0 HA GLU A 4 27.218 0.789 -7.586 1.00 0.00 H new ATOM 0 HB2 GLU A 4 27.082 -1.932 -8.110 1.00 0.00 H new ATOM 0 HB3 GLU A 4 26.990 -1.937 -6.360 1.00 0.00 H new ATOM 0 HG2 GLU A 4 25.222 0.102 -7.544 1.00 0.00 H new ATOM 0 HG3 GLU A 4 24.859 -1.505 -8.141 1.00 0.00 H new ATOM 72 N ALA A 5 28.953 -0.688 -5.220 1.00 0.00 N ATOM 73 CA ALA A 5 29.494 -0.490 -3.891 1.00 0.00 C ATOM 74 C ALA A 5 30.609 0.565 -3.907 1.00 0.00 C ATOM 75 O ALA A 5 30.941 1.086 -2.867 1.00 0.00 O ATOM 76 CB ALA A 5 29.978 -1.819 -3.292 1.00 0.00 C ATOM 0 H ALA A 5 29.249 -1.545 -5.688 1.00 0.00 H new ATOM 0 HA ALA A 5 28.697 -0.115 -3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.380 -1.643 -2.294 1.00 0.00 H new ATOM 0 HB2 ALA A 5 29.142 -2.516 -3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.756 -2.242 -3.927 1.00 0.00 H new ATOM 82 N ILE A 6 31.166 0.880 -5.102 1.00 0.00 N ATOM 83 CA ILE A 6 32.270 1.849 -5.114 1.00 0.00 C ATOM 84 C ILE A 6 31.775 3.265 -4.800 1.00 0.00 C ATOM 85 O ILE A 6 32.400 3.976 -4.040 1.00 0.00 O ATOM 86 CB ILE A 6 33.118 1.793 -6.390 1.00 0.00 C ATOM 87 CG1 ILE A 6 33.516 0.347 -6.693 1.00 0.00 C ATOM 88 CG2 ILE A 6 34.387 2.664 -6.285 1.00 0.00 C ATOM 89 CD1 ILE A 6 34.368 0.189 -7.955 1.00 0.00 C ATOM 0 H ILE A 6 30.888 0.503 -6.008 1.00 0.00 H new ATOM 0 HA ILE A 6 32.946 1.554 -4.311 1.00 0.00 H new ATOM 0 HB ILE A 6 32.507 2.190 -7.201 1.00 0.00 H new ATOM 0 HG12 ILE A 6 34.067 -0.054 -5.842 1.00 0.00 H new ATOM 0 HG13 ILE A 6 32.613 -0.253 -6.799 1.00 0.00 H new ATOM 0 HG21 ILE A 6 34.955 2.592 -7.212 1.00 0.00 H new ATOM 0 HG22 ILE A 6 34.103 3.702 -6.113 1.00 0.00 H new ATOM 0 HG23 ILE A 6 35.001 2.314 -5.455 1.00 0.00 H new ATOM 0 HD11 ILE A 6 34.609 -0.864 -8.102 1.00 0.00 H new ATOM 0 HD12 ILE A 6 33.813 0.558 -8.817 1.00 0.00 H new ATOM 0 HD13 ILE A 6 35.290 0.761 -7.846 1.00 0.00 H new ATOM 101 N GLU A 7 30.614 3.620 -5.383 1.00 0.00 N ATOM 102 CA GLU A 7 30.062 4.936 -5.066 1.00 0.00 C ATOM 103 C GLU A 7 29.544 5.022 -3.615 1.00 0.00 C ATOM 104 O GLU A 7 29.357 6.107 -3.085 1.00 0.00 O ATOM 105 CB GLU A 7 28.950 5.298 -6.057 1.00 0.00 C ATOM 106 CG GLU A 7 27.694 4.400 -5.977 1.00 0.00 C ATOM 107 CD GLU A 7 26.426 5.217 -6.303 1.00 0.00 C ATOM 108 OE1 GLU A 7 26.217 5.551 -7.467 1.00 0.00 O ATOM 109 OE2 GLU A 7 25.666 5.515 -5.381 1.00 0.00 O ATOM 0 H GLU A 7 30.074 3.051 -6.035 1.00 0.00 H new ATOM 0 HA GLU A 7 30.873 5.658 -5.157 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.652 6.332 -5.885 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.353 5.246 -7.069 1.00 0.00 H new ATOM 0 HG2 GLU A 7 27.788 3.569 -6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.610 3.969 -4.979 1.00 0.00 H new ATOM 116 N ARG A 8 29.327 3.823 -3.026 1.00 0.00 N ATOM 117 CA ARG A 8 28.775 3.721 -1.681 1.00 0.00 C ATOM 118 C ARG A 8 29.886 3.901 -0.647 1.00 0.00 C ATOM 119 O ARG A 8 29.816 4.777 0.197 1.00 0.00 O ATOM 120 CB ARG A 8 28.060 2.363 -1.543 1.00 0.00 C ATOM 121 CG ARG A 8 26.642 2.484 -0.954 1.00 0.00 C ATOM 122 CD ARG A 8 25.587 1.688 -1.739 1.00 0.00 C ATOM 123 NE ARG A 8 25.054 0.595 -0.935 1.00 0.00 N ATOM 124 CZ ARG A 8 24.021 -0.159 -1.374 1.00 0.00 C ATOM 125 NH1 ARG A 8 23.455 0.080 -2.553 1.00 0.00 N ATOM 126 NH2 ARG A 8 23.567 -1.154 -0.619 1.00 0.00 N ATOM 0 H ARG A 8 29.528 2.926 -3.468 1.00 0.00 H new ATOM 0 HA ARG A 8 28.045 4.510 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 8 28.001 1.889 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 8 28.656 1.708 -0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.654 2.137 0.079 1.00 0.00 H new ATOM 0 HG3 ARG A 8 26.353 3.535 -0.934 1.00 0.00 H new ATOM 0 HD2 ARG A 8 24.776 2.351 -2.041 1.00 0.00 H new ATOM 0 HD3 ARG A 8 26.031 1.290 -2.652 1.00 0.00 H new ATOM 0 HE ARG A 8 25.468 0.395 -0.024 1.00 0.00 H new ATOM 0 HH11 ARG A 8 23.799 0.840 -3.139 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.676 -0.497 -2.871 1.00 0.00 H new ATOM 0 HH21 ARG A 8 23.997 -1.345 0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 8 22.788 -1.727 -0.944 1.00 0.00 H new ATOM 140 N LEU A 9 30.909 3.032 -0.818 1.00 0.00 N ATOM 141 CA LEU A 9 32.165 3.025 -0.075 1.00 0.00 C ATOM 142 C LEU A 9 32.766 4.457 -0.075 1.00 0.00 C ATOM 143 O LEU A 9 33.071 5.016 0.959 1.00 0.00 O ATOM 144 CB LEU A 9 33.115 1.984 -0.683 1.00 0.00 C ATOM 145 CG LEU A 9 32.594 0.534 -0.649 1.00 0.00 C ATOM 146 CD1 LEU A 9 33.224 -0.250 -1.803 1.00 0.00 C ATOM 147 CD2 LEU A 9 32.826 -0.194 0.670 1.00 0.00 C ATOM 0 H LEU A 9 30.867 2.287 -1.513 1.00 0.00 H new ATOM 0 HA LEU A 9 31.998 2.740 0.964 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.317 2.258 -1.718 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.065 2.026 -0.151 1.00 0.00 H new ATOM 0 HG LEU A 9 31.511 0.593 -0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 9 32.860 -1.277 -1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.952 0.216 -2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 9 34.309 -0.247 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 9 32.427 -1.206 0.602 1.00 0.00 H new ATOM 0 HD22 LEU A 9 33.895 -0.238 0.878 1.00 0.00 H new ATOM 0 HD23 LEU A 9 32.322 0.341 1.475 1.00 0.00 H new ATOM 159 N LYS A 10 32.854 5.039 -1.288 1.00 0.00 N ATOM 160 CA LYS A 10 33.364 6.412 -1.426 1.00 0.00 C ATOM 161 C LYS A 10 32.469 7.456 -0.729 1.00 0.00 C ATOM 162 O LYS A 10 32.958 8.440 -0.189 1.00 0.00 O ATOM 163 CB LYS A 10 33.418 6.778 -2.907 1.00 0.00 C ATOM 164 CG LYS A 10 34.434 5.964 -3.691 1.00 0.00 C ATOM 165 CD LYS A 10 34.198 6.098 -5.192 1.00 0.00 C ATOM 166 CE LYS A 10 34.709 7.425 -5.748 1.00 0.00 C ATOM 167 NZ LYS A 10 34.419 7.494 -7.172 1.00 0.00 N ATOM 0 H LYS A 10 32.585 4.591 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 10 34.348 6.430 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 10 32.431 6.634 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 10 33.658 7.837 -3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 10 35.442 6.300 -3.446 1.00 0.00 H new ATOM 0 HG3 LYS A 10 34.368 4.915 -3.401 1.00 0.00 H new ATOM 0 HD2 LYS A 10 34.693 5.276 -5.709 1.00 0.00 H new ATOM 0 HD3 LYS A 10 33.132 6.008 -5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 10 34.234 8.257 -5.228 1.00 0.00 H new ATOM 0 HE3 LYS A 10 35.782 7.514 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 34.766 8.397 -7.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 34.891 6.707 -7.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 33.392 7.427 -7.321 1.00 0.00 H new ATOM 181 N ALA A 11 31.146 7.189 -0.791 1.00 0.00 N ATOM 182 CA ALA A 11 30.164 8.108 -0.210 1.00 0.00 C ATOM 183 C ALA A 11 30.262 8.195 1.327 1.00 0.00 C ATOM 184 O ALA A 11 29.805 9.162 1.919 1.00 0.00 O ATOM 185 CB ALA A 11 28.741 7.706 -0.613 1.00 0.00 C ATOM 0 H ALA A 11 30.747 6.359 -1.230 1.00 0.00 H new ATOM 0 HA ALA A 11 30.395 9.096 -0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 11 28.027 8.401 -0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.649 7.733 -1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.533 6.697 -0.256 1.00 0.00 H new ATOM 191 N LEU A 12 30.896 7.162 1.930 1.00 0.00 N ATOM 192 CA LEU A 12 31.129 7.181 3.373 1.00 0.00 C ATOM 193 C LEU A 12 32.320 8.113 3.755 1.00 0.00 C ATOM 194 O LEU A 12 32.694 8.174 4.920 1.00 0.00 O ATOM 195 CB LEU A 12 31.429 5.753 3.853 1.00 0.00 C ATOM 196 CG LEU A 12 30.262 4.739 3.886 1.00 0.00 C ATOM 197 CD1 LEU A 12 30.382 3.716 2.756 1.00 0.00 C ATOM 198 CD2 LEU A 12 30.242 3.967 5.208 1.00 0.00 C ATOM 0 H LEU A 12 31.242 6.333 1.447 1.00 0.00 H new ATOM 0 HA LEU A 12 30.232 7.568 3.855 1.00 0.00 H new ATOM 0 HB2 LEU A 12 32.210 5.343 3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 12 31.843 5.819 4.859 1.00 0.00 H new ATOM 0 HG LEU A 12 29.345 5.317 3.771 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.547 3.018 2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.366 4.231 1.796 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.319 3.169 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.412 3.261 5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.180 3.424 5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.121 4.666 6.036 1.00 0.00 H new ATOM 210 N GLY A 13 32.877 8.824 2.742 1.00 0.00 N ATOM 211 CA GLY A 13 33.950 9.801 2.960 1.00 0.00 C ATOM 212 C GLY A 13 35.335 9.254 2.586 1.00 0.00 C ATOM 213 O GLY A 13 36.350 9.723 3.092 1.00 0.00 O ATOM 0 H GLY A 13 32.593 8.731 1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.746 10.696 2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 13 33.954 10.103 4.007 1.00 0.00 H new ATOM 217 N PHE A 14 35.306 8.228 1.698 1.00 0.00 N ATOM 218 CA PHE A 14 36.513 7.492 1.320 1.00 0.00 C ATOM 219 C PHE A 14 36.899 7.888 -0.121 1.00 0.00 C ATOM 220 O PHE A 14 36.697 9.027 -0.523 1.00 0.00 O ATOM 221 CB PHE A 14 36.264 5.975 1.504 1.00 0.00 C ATOM 222 CG PHE A 14 35.676 5.624 2.853 1.00 0.00 C ATOM 223 CD1 PHE A 14 35.881 6.414 3.984 1.00 0.00 C ATOM 224 CD2 PHE A 14 34.860 4.503 2.971 1.00 0.00 C ATOM 225 CE1 PHE A 14 35.197 6.158 5.158 1.00 0.00 C ATOM 226 CE2 PHE A 14 34.181 4.237 4.145 1.00 0.00 C ATOM 227 CZ PHE A 14 34.323 5.097 5.227 1.00 0.00 C ATOM 0 H PHE A 14 34.456 7.901 1.238 1.00 0.00 H new ATOM 0 HA PHE A 14 37.358 7.745 1.960 1.00 0.00 H new ATOM 0 HB2 PHE A 14 35.591 5.627 0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 14 37.206 5.441 1.376 1.00 0.00 H new ATOM 0 HD1 PHE A 14 36.582 7.235 3.942 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.756 3.831 2.132 1.00 0.00 H new ATOM 0 HE1 PHE A 14 35.348 6.790 6.020 1.00 0.00 H new ATOM 0 HE2 PHE A 14 33.545 3.367 4.221 1.00 0.00 H new ATOM 0 HZ PHE A 14 33.746 4.932 6.125 1.00 0.00 H new ATOM 237 N GLU A 15 37.461 6.904 -0.862 1.00 0.00 N ATOM 238 CA GLU A 15 37.935 7.157 -2.221 1.00 0.00 C ATOM 239 C GLU A 15 38.121 5.817 -2.927 1.00 0.00 C ATOM 240 O GLU A 15 38.558 4.850 -2.322 1.00 0.00 O ATOM 241 CB GLU A 15 39.274 7.922 -2.183 1.00 0.00 C ATOM 242 CG GLU A 15 39.599 8.662 -3.488 1.00 0.00 C ATOM 243 CD GLU A 15 38.729 9.920 -3.730 1.00 0.00 C ATOM 244 OE1 GLU A 15 37.748 10.136 -3.019 1.00 0.00 O ATOM 245 OE2 GLU A 15 39.061 10.680 -4.639 1.00 0.00 O ATOM 0 H GLU A 15 37.591 5.946 -0.538 1.00 0.00 H new ATOM 0 HA GLU A 15 37.207 7.764 -2.759 1.00 0.00 H new ATOM 0 HB2 GLU A 15 39.248 8.641 -1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 15 40.078 7.219 -1.964 1.00 0.00 H new ATOM 0 HG2 GLU A 15 40.649 8.955 -3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 15 39.469 7.976 -4.325 1.00 0.00 H new ATOM 252 N GLU A 16 37.759 5.846 -4.232 1.00 0.00 N ATOM 253 CA GLU A 16 37.699 4.688 -5.125 1.00 0.00 C ATOM 254 C GLU A 16 38.933 3.746 -5.044 1.00 0.00 C ATOM 255 O GLU A 16 38.836 2.571 -5.361 1.00 0.00 O ATOM 256 CB GLU A 16 37.488 5.189 -6.559 1.00 0.00 C ATOM 257 CG GLU A 16 37.595 4.087 -7.632 1.00 0.00 C ATOM 258 CD GLU A 16 36.973 4.523 -8.975 1.00 0.00 C ATOM 259 OE1 GLU A 16 37.284 5.622 -9.427 1.00 0.00 O ATOM 260 OE2 GLU A 16 36.189 3.764 -9.549 1.00 0.00 O ATOM 0 H GLU A 16 37.493 6.713 -4.698 1.00 0.00 H new ATOM 0 HA GLU A 16 36.861 4.073 -4.797 1.00 0.00 H new ATOM 0 HB2 GLU A 16 36.505 5.655 -6.629 1.00 0.00 H new ATOM 0 HB3 GLU A 16 38.224 5.964 -6.774 1.00 0.00 H new ATOM 0 HG2 GLU A 16 38.643 3.831 -7.785 1.00 0.00 H new ATOM 0 HG3 GLU A 16 37.095 3.186 -7.277 1.00 0.00 H new ATOM 267 N SER A 17 40.077 4.311 -4.612 1.00 0.00 N ATOM 268 CA SER A 17 41.294 3.520 -4.493 1.00 0.00 C ATOM 269 C SER A 17 41.288 2.706 -3.196 1.00 0.00 C ATOM 270 O SER A 17 41.481 1.499 -3.216 1.00 0.00 O ATOM 271 CB SER A 17 42.498 4.476 -4.489 1.00 0.00 C ATOM 272 OG SER A 17 43.141 4.550 -5.744 1.00 0.00 O ATOM 0 H SER A 17 40.174 5.291 -4.347 1.00 0.00 H new ATOM 0 HA SER A 17 41.356 2.828 -5.333 1.00 0.00 H new ATOM 0 HB2 SER A 17 42.165 5.472 -4.197 1.00 0.00 H new ATOM 0 HB3 SER A 17 43.215 4.147 -3.737 1.00 0.00 H new ATOM 0 HG SER A 17 43.897 5.171 -5.688 1.00 0.00 H new ATOM 278 N LEU A 18 41.058 3.433 -2.073 1.00 0.00 N ATOM 279 CA LEU A 18 41.010 2.749 -0.779 1.00 0.00 C ATOM 280 C LEU A 18 39.774 1.861 -0.665 1.00 0.00 C ATOM 281 O LEU A 18 39.711 1.006 0.195 1.00 0.00 O ATOM 282 CB LEU A 18 41.130 3.730 0.404 1.00 0.00 C ATOM 283 CG LEU A 18 39.848 4.403 0.960 1.00 0.00 C ATOM 284 CD1 LEU A 18 39.598 4.029 2.430 1.00 0.00 C ATOM 285 CD2 LEU A 18 39.934 5.924 0.855 1.00 0.00 C ATOM 0 H LEU A 18 40.911 4.442 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 18 41.883 2.098 -0.727 1.00 0.00 H new ATOM 0 HB2 LEU A 18 41.604 3.195 1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 18 41.814 4.524 0.104 1.00 0.00 H new ATOM 0 HG LEU A 18 39.021 4.037 0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 18 38.691 4.521 2.781 1.00 0.00 H new ATOM 0 HD12 LEU A 18 39.482 2.949 2.516 1.00 0.00 H new ATOM 0 HD13 LEU A 18 40.444 4.352 3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 18 39.021 6.368 1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 18 40.790 6.280 1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 18 40.052 6.210 -0.190 1.00 0.00 H new ATOM 297 N VAL A 19 38.831 2.128 -1.587 1.00 0.00 N ATOM 298 CA VAL A 19 37.549 1.457 -1.721 1.00 0.00 C ATOM 299 C VAL A 19 37.734 0.111 -2.425 1.00 0.00 C ATOM 300 O VAL A 19 37.386 -0.927 -1.893 1.00 0.00 O ATOM 301 CB VAL A 19 36.673 2.424 -2.520 1.00 0.00 C ATOM 302 CG1 VAL A 19 35.568 1.742 -3.318 1.00 0.00 C ATOM 303 CG2 VAL A 19 36.145 3.572 -1.644 1.00 0.00 C ATOM 0 H VAL A 19 38.961 2.857 -2.289 1.00 0.00 H new ATOM 0 HA VAL A 19 37.085 1.226 -0.762 1.00 0.00 H new ATOM 0 HB VAL A 19 37.329 2.864 -3.271 1.00 0.00 H new ATOM 0 HG11 VAL A 19 34.991 2.494 -3.857 1.00 0.00 H new ATOM 0 HG12 VAL A 19 36.010 1.045 -4.030 1.00 0.00 H new ATOM 0 HG13 VAL A 19 34.911 1.199 -2.639 1.00 0.00 H new ATOM 0 HG21 VAL A 19 35.528 4.237 -2.248 1.00 0.00 H new ATOM 0 HG22 VAL A 19 35.548 3.163 -0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 19 36.985 4.132 -1.233 1.00 0.00 H new ATOM 313 N ILE A 20 38.289 0.218 -3.649 1.00 0.00 N ATOM 314 CA ILE A 20 38.525 -0.947 -4.495 1.00 0.00 C ATOM 315 C ILE A 20 39.415 -1.965 -3.792 1.00 0.00 C ATOM 316 O ILE A 20 39.080 -3.132 -3.737 1.00 0.00 O ATOM 317 CB ILE A 20 39.113 -0.495 -5.849 1.00 0.00 C ATOM 318 CG1 ILE A 20 38.000 -0.020 -6.791 1.00 0.00 C ATOM 319 CG2 ILE A 20 40.000 -1.539 -6.557 1.00 0.00 C ATOM 320 CD1 ILE A 20 37.063 -1.156 -7.222 1.00 0.00 C ATOM 0 H ILE A 20 38.579 1.103 -4.065 1.00 0.00 H new ATOM 0 HA ILE A 20 37.576 -1.447 -4.689 1.00 0.00 H new ATOM 0 HB ILE A 20 39.779 0.332 -5.603 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.418 0.757 -6.296 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.447 0.432 -7.676 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.365 -1.128 -7.498 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.847 -1.790 -5.918 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.416 -2.438 -6.756 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.295 -0.762 -7.888 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.636 -1.923 -7.743 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.591 -1.592 -6.342 1.00 0.00 H new ATOM 332 N GLN A 21 40.542 -1.451 -3.263 1.00 0.00 N ATOM 333 CA GLN A 21 41.486 -2.308 -2.555 1.00 0.00 C ATOM 334 C GLN A 21 40.896 -2.833 -1.230 1.00 0.00 C ATOM 335 O GLN A 21 41.244 -3.916 -0.789 1.00 0.00 O ATOM 336 CB GLN A 21 42.774 -1.520 -2.299 1.00 0.00 C ATOM 337 CG GLN A 21 43.883 -2.356 -1.641 1.00 0.00 C ATOM 338 CD GLN A 21 45.137 -1.481 -1.530 1.00 0.00 C ATOM 339 OE1 GLN A 21 45.188 -0.529 -0.759 1.00 0.00 O ATOM 340 NE2 GLN A 21 46.100 -1.814 -2.406 1.00 0.00 N ATOM 0 H GLN A 21 40.809 -0.468 -3.315 1.00 0.00 H new ATOM 0 HA GLN A 21 41.702 -3.179 -3.173 1.00 0.00 H new ATOM 0 HB2 GLN A 21 43.142 -1.123 -3.245 1.00 0.00 H new ATOM 0 HB3 GLN A 21 42.547 -0.665 -1.661 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.568 -2.697 -0.655 1.00 0.00 H new ATOM 0 HG3 GLN A 21 44.091 -3.246 -2.234 1.00 0.00 H new ATOM 0 HE21 GLN A 21 45.979 -2.624 -3.014 1.00 0.00 H new ATOM 0 HE22 GLN A 21 46.952 -1.257 -2.463 1.00 0.00 H new ATOM 349 N ALA A 22 39.988 -2.021 -0.641 1.00 0.00 N ATOM 350 CA ALA A 22 39.309 -2.433 0.590 1.00 0.00 C ATOM 351 C ALA A 22 38.194 -3.442 0.341 1.00 0.00 C ATOM 352 O ALA A 22 37.757 -4.099 1.271 1.00 0.00 O ATOM 353 CB ALA A 22 38.607 -1.253 1.259 1.00 0.00 C ATOM 0 H ALA A 22 39.720 -1.102 -0.993 1.00 0.00 H new ATOM 0 HA ALA A 22 40.101 -2.859 1.206 1.00 0.00 H new ATOM 0 HB1 ALA A 22 38.113 -1.592 2.169 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.341 -0.487 1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.865 -0.837 0.577 1.00 0.00 H new ATOM 359 N TYR A 23 37.743 -3.492 -0.931 1.00 0.00 N ATOM 360 CA TYR A 23 36.647 -4.375 -1.312 1.00 0.00 C ATOM 361 C TYR A 23 37.220 -5.658 -1.927 1.00 0.00 C ATOM 362 O TYR A 23 36.599 -6.700 -1.856 1.00 0.00 O ATOM 363 CB TYR A 23 35.701 -3.651 -2.299 1.00 0.00 C ATOM 364 CG TYR A 23 34.254 -3.965 -2.076 1.00 0.00 C ATOM 365 CD1 TYR A 23 33.518 -3.238 -1.146 1.00 0.00 C ATOM 366 CD2 TYR A 23 33.600 -4.968 -2.796 1.00 0.00 C ATOM 367 CE1 TYR A 23 32.166 -3.480 -0.948 1.00 0.00 C ATOM 368 CE2 TYR A 23 32.250 -5.213 -2.604 1.00 0.00 C ATOM 369 CZ TYR A 23 31.536 -4.448 -1.685 1.00 0.00 C ATOM 370 OH TYR A 23 30.174 -4.652 -1.488 1.00 0.00 O ATOM 0 H TYR A 23 38.123 -2.934 -1.695 1.00 0.00 H new ATOM 0 HA TYR A 23 36.065 -4.644 -0.431 1.00 0.00 H new ATOM 0 HB2 TYR A 23 35.849 -2.575 -2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 23 35.972 -3.926 -3.318 1.00 0.00 H new ATOM 0 HD1 TYR A 23 34.009 -2.470 -0.567 1.00 0.00 H new ATOM 0 HD2 TYR A 23 34.153 -5.559 -3.511 1.00 0.00 H new ATOM 0 HE1 TYR A 23 31.613 -2.908 -0.217 1.00 0.00 H new ATOM 0 HE2 TYR A 23 31.754 -5.992 -3.164 1.00 0.00 H new ATOM 0 HH TYR A 23 30.028 -5.547 -1.117 1.00 0.00 H new ATOM 380 N PHE A 24 38.428 -5.532 -2.521 1.00 0.00 N ATOM 381 CA PHE A 24 39.056 -6.652 -3.225 1.00 0.00 C ATOM 382 C PHE A 24 39.888 -7.489 -2.245 1.00 0.00 C ATOM 383 O PHE A 24 39.910 -8.710 -2.320 1.00 0.00 O ATOM 384 CB PHE A 24 39.978 -6.127 -4.349 1.00 0.00 C ATOM 385 CG PHE A 24 39.449 -6.400 -5.730 1.00 0.00 C ATOM 386 CD1 PHE A 24 39.479 -7.691 -6.243 1.00 0.00 C ATOM 387 CD2 PHE A 24 38.943 -5.373 -6.517 1.00 0.00 C ATOM 388 CE1 PHE A 24 39.041 -7.947 -7.536 1.00 0.00 C ATOM 389 CE2 PHE A 24 38.511 -5.618 -7.815 1.00 0.00 C ATOM 390 CZ PHE A 24 38.567 -6.908 -8.328 1.00 0.00 C ATOM 0 H PHE A 24 38.976 -4.672 -2.523 1.00 0.00 H new ATOM 0 HA PHE A 24 38.270 -7.270 -3.659 1.00 0.00 H new ATOM 0 HB2 PHE A 24 40.114 -5.053 -4.226 1.00 0.00 H new ATOM 0 HB3 PHE A 24 40.961 -6.586 -4.247 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.846 -8.502 -5.631 1.00 0.00 H new ATOM 0 HD2 PHE A 24 38.885 -4.372 -6.115 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.069 -8.954 -7.926 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.133 -4.809 -8.422 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.243 -7.103 -9.340 1.00 0.00 H new ATOM 400 N ALA A 25 40.559 -6.750 -1.333 1.00 0.00 N ATOM 401 CA ALA A 25 41.340 -7.386 -0.274 1.00 0.00 C ATOM 402 C ALA A 25 40.412 -8.088 0.737 1.00 0.00 C ATOM 403 O ALA A 25 40.794 -9.058 1.378 1.00 0.00 O ATOM 404 CB ALA A 25 42.205 -6.340 0.438 1.00 0.00 C ATOM 0 H ALA A 25 40.570 -5.730 -1.316 1.00 0.00 H new ATOM 0 HA ALA A 25 41.989 -8.138 -0.723 1.00 0.00 H new ATOM 0 HB1 ALA A 25 42.784 -6.822 1.226 1.00 0.00 H new ATOM 0 HB2 ALA A 25 42.883 -5.879 -0.280 1.00 0.00 H new ATOM 0 HB3 ALA A 25 41.564 -5.574 0.875 1.00 0.00 H new ATOM 410 N CYS A 26 39.173 -7.550 0.804 1.00 0.00 N ATOM 411 CA CYS A 26 38.125 -8.136 1.641 1.00 0.00 C ATOM 412 C CYS A 26 37.386 -9.300 0.955 1.00 0.00 C ATOM 413 O CYS A 26 36.413 -9.804 1.502 1.00 0.00 O ATOM 414 CB CYS A 26 37.100 -7.049 1.987 1.00 0.00 C ATOM 415 SG CYS A 26 37.480 -6.332 3.606 1.00 0.00 S ATOM 0 H CYS A 26 38.885 -6.718 0.289 1.00 0.00 H new ATOM 0 HA CYS A 26 38.611 -8.534 2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 26 37.111 -6.271 1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.096 -7.473 1.995 1.00 0.00 H new ATOM 0 HG CYS A 26 38.439 -5.463 3.482 1.00 0.00 H new ATOM 421 N GLU A 27 37.861 -9.680 -0.257 1.00 0.00 N ATOM 422 CA GLU A 27 37.177 -10.708 -1.048 1.00 0.00 C ATOM 423 C GLU A 27 35.704 -10.318 -1.316 1.00 0.00 C ATOM 424 O GLU A 27 34.766 -10.991 -0.907 1.00 0.00 O ATOM 425 CB GLU A 27 37.357 -12.096 -0.403 1.00 0.00 C ATOM 426 CG GLU A 27 36.458 -13.197 -1.016 1.00 0.00 C ATOM 427 CD GLU A 27 37.123 -14.577 -1.163 1.00 0.00 C ATOM 428 OE1 GLU A 27 38.098 -14.854 -0.461 1.00 0.00 O ATOM 429 OE2 GLU A 27 36.658 -15.357 -1.990 1.00 0.00 O ATOM 0 H GLU A 27 38.698 -9.294 -0.693 1.00 0.00 H new ATOM 0 HA GLU A 27 37.640 -10.774 -2.033 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.400 -12.398 -0.500 1.00 0.00 H new ATOM 0 HB3 GLU A 27 37.145 -12.020 0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 27 35.568 -13.304 -0.396 1.00 0.00 H new ATOM 0 HG3 GLU A 27 36.124 -12.866 -1.999 1.00 0.00 H new ATOM 436 N LYS A 28 35.606 -9.178 -2.033 1.00 0.00 N ATOM 437 CA LYS A 28 34.392 -8.558 -2.567 1.00 0.00 C ATOM 438 C LYS A 28 33.139 -8.858 -1.717 1.00 0.00 C ATOM 439 O LYS A 28 32.188 -9.474 -2.180 1.00 0.00 O ATOM 440 CB LYS A 28 34.231 -9.012 -4.026 1.00 0.00 C ATOM 441 CG LYS A 28 35.506 -8.863 -4.876 1.00 0.00 C ATOM 442 CD LYS A 28 35.798 -7.428 -5.351 1.00 0.00 C ATOM 443 CE LYS A 28 35.423 -7.165 -6.814 1.00 0.00 C ATOM 444 NZ LYS A 28 35.900 -8.224 -7.699 1.00 0.00 N ATOM 0 H LYS A 28 36.437 -8.634 -2.266 1.00 0.00 H new ATOM 0 HA LYS A 28 34.496 -7.474 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 28 33.920 -10.057 -4.038 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.430 -8.435 -4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.357 -9.219 -4.296 1.00 0.00 H new ATOM 0 HG3 LYS A 28 35.422 -9.510 -5.749 1.00 0.00 H new ATOM 0 HD2 LYS A 28 35.254 -6.729 -4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 28 36.860 -7.221 -5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.340 -7.080 -6.901 1.00 0.00 H new ATOM 0 HE3 LYS A 28 35.844 -6.211 -7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 35.640 -7.999 -8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 36.934 -8.300 -7.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 35.465 -9.128 -7.424 1.00 0.00 H new ATOM 458 N ASN A 29 33.232 -8.413 -0.440 1.00 0.00 N ATOM 459 CA ASN A 29 32.211 -8.763 0.554 1.00 0.00 C ATOM 460 C ASN A 29 31.321 -7.521 0.786 1.00 0.00 C ATOM 461 O ASN A 29 31.043 -6.801 -0.153 1.00 0.00 O ATOM 462 CB ASN A 29 32.921 -9.318 1.808 1.00 0.00 C ATOM 463 CG ASN A 29 32.067 -10.403 2.495 1.00 0.00 C ATOM 464 OD1 ASN A 29 30.944 -10.162 2.921 1.00 0.00 O ATOM 465 ND2 ASN A 29 32.654 -11.612 2.526 1.00 0.00 N ATOM 0 H ASN A 29 33.988 -7.825 -0.088 1.00 0.00 H new ATOM 0 HA ASN A 29 31.539 -9.555 0.224 1.00 0.00 H new ATOM 0 HB2 ASN A 29 33.888 -9.736 1.527 1.00 0.00 H new ATOM 0 HB3 ASN A 29 33.116 -8.506 2.509 1.00 0.00 H new ATOM 0 HD21 ASN A 29 32.159 -12.409 2.925 1.00 0.00 H new ATOM 0 HD22 ASN A 29 33.595 -11.732 2.150 1.00 0.00 H new ATOM 472 N GLU A 30 30.894 -7.306 2.056 1.00 0.00 N ATOM 473 CA GLU A 30 30.069 -6.133 2.363 1.00 0.00 C ATOM 474 C GLU A 30 30.480 -5.533 3.704 1.00 0.00 C ATOM 475 O GLU A 30 31.133 -4.500 3.766 1.00 0.00 O ATOM 476 CB GLU A 30 28.567 -6.471 2.369 1.00 0.00 C ATOM 477 CG GLU A 30 27.987 -6.677 0.958 1.00 0.00 C ATOM 478 CD GLU A 30 26.541 -6.163 0.770 1.00 0.00 C ATOM 479 OE1 GLU A 30 25.875 -5.859 1.750 1.00 0.00 O ATOM 480 OE2 GLU A 30 26.110 -6.064 -0.388 1.00 0.00 O ATOM 0 H GLU A 30 31.103 -7.910 2.851 1.00 0.00 H new ATOM 0 HA GLU A 30 30.237 -5.400 1.574 1.00 0.00 H new ATOM 0 HB2 GLU A 30 28.407 -7.375 2.956 1.00 0.00 H new ATOM 0 HB3 GLU A 30 28.022 -5.668 2.865 1.00 0.00 H new ATOM 0 HG2 GLU A 30 28.633 -6.174 0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 30 28.013 -7.741 0.721 1.00 0.00 H new ATOM 487 N ASN A 31 30.040 -6.242 4.761 1.00 0.00 N ATOM 488 CA ASN A 31 30.347 -5.836 6.126 1.00 0.00 C ATOM 489 C ASN A 31 31.862 -5.814 6.373 1.00 0.00 C ATOM 490 O ASN A 31 32.321 -5.144 7.284 1.00 0.00 O ATOM 491 CB ASN A 31 29.685 -6.837 7.101 1.00 0.00 C ATOM 492 CG ASN A 31 28.616 -6.167 7.972 1.00 0.00 C ATOM 493 OD1 ASN A 31 27.458 -6.564 7.981 1.00 0.00 O ATOM 494 ND2 ASN A 31 29.091 -5.142 8.699 1.00 0.00 N ATOM 0 H ASN A 31 29.477 -7.089 4.687 1.00 0.00 H new ATOM 0 HA ASN A 31 29.963 -4.829 6.287 1.00 0.00 H new ATOM 0 HB2 ASN A 31 29.233 -7.651 6.534 1.00 0.00 H new ATOM 0 HB3 ASN A 31 30.449 -7.280 7.740 1.00 0.00 H new ATOM 0 HD21 ASN A 31 28.469 -4.627 9.321 1.00 0.00 H new ATOM 0 HD22 ASN A 31 30.074 -4.879 8.629 1.00 0.00 H new ATOM 501 N LEU A 32 32.584 -6.578 5.520 1.00 0.00 N ATOM 502 CA LEU A 32 34.034 -6.672 5.657 1.00 0.00 C ATOM 503 C LEU A 32 34.693 -5.413 5.073 1.00 0.00 C ATOM 504 O LEU A 32 35.552 -4.800 5.689 1.00 0.00 O ATOM 505 CB LEU A 32 34.550 -7.915 4.902 1.00 0.00 C ATOM 506 CG LEU A 32 35.699 -8.671 5.599 1.00 0.00 C ATOM 507 CD1 LEU A 32 36.625 -7.790 6.449 1.00 0.00 C ATOM 508 CD2 LEU A 32 35.130 -9.806 6.447 1.00 0.00 C ATOM 0 H LEU A 32 32.188 -7.121 4.753 1.00 0.00 H new ATOM 0 HA LEU A 32 34.287 -6.758 6.714 1.00 0.00 H new ATOM 0 HB2 LEU A 32 33.718 -8.604 4.756 1.00 0.00 H new ATOM 0 HB3 LEU A 32 34.886 -7.607 3.912 1.00 0.00 H new ATOM 0 HG LEU A 32 36.326 -9.062 4.798 1.00 0.00 H new ATOM 0 HD11 LEU A 32 37.402 -8.408 6.900 1.00 0.00 H new ATOM 0 HD12 LEU A 32 37.086 -7.031 5.817 1.00 0.00 H new ATOM 0 HD13 LEU A 32 36.046 -7.305 7.235 1.00 0.00 H new ATOM 0 HD21 LEU A 32 35.945 -10.338 6.938 1.00 0.00 H new ATOM 0 HD22 LEU A 32 34.459 -9.395 7.201 1.00 0.00 H new ATOM 0 HD23 LEU A 32 34.579 -10.496 5.808 1.00 0.00 H new ATOM 520 N ALA A 33 34.233 -5.083 3.844 1.00 0.00 N ATOM 521 CA ALA A 33 34.786 -3.935 3.136 1.00 0.00 C ATOM 522 C ALA A 33 34.570 -2.637 3.910 1.00 0.00 C ATOM 523 O ALA A 33 35.480 -1.842 4.067 1.00 0.00 O ATOM 524 CB ALA A 33 34.145 -3.785 1.769 1.00 0.00 C ATOM 0 H ALA A 33 33.501 -5.587 3.344 1.00 0.00 H new ATOM 0 HA ALA A 33 35.855 -4.118 3.032 1.00 0.00 H new ATOM 0 HB1 ALA A 33 34.573 -2.922 1.259 1.00 0.00 H new ATOM 0 HB2 ALA A 33 34.330 -4.683 1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 33 33.071 -3.642 1.885 1.00 0.00 H new ATOM 530 N ALA A 34 33.322 -2.500 4.406 1.00 0.00 N ATOM 531 CA ALA A 34 33.008 -1.373 5.271 1.00 0.00 C ATOM 532 C ALA A 34 33.948 -1.371 6.484 1.00 0.00 C ATOM 533 O ALA A 34 34.562 -0.376 6.793 1.00 0.00 O ATOM 534 CB ALA A 34 31.545 -1.427 5.718 1.00 0.00 C ATOM 0 H ALA A 34 32.548 -3.139 4.223 1.00 0.00 H new ATOM 0 HA ALA A 34 33.154 -0.448 4.713 1.00 0.00 H new ATOM 0 HB1 ALA A 34 31.330 -0.576 6.364 1.00 0.00 H new ATOM 0 HB2 ALA A 34 30.896 -1.392 4.843 1.00 0.00 H new ATOM 0 HB3 ALA A 34 31.366 -2.352 6.266 1.00 0.00 H new ATOM 540 N ASN A 35 34.077 -2.557 7.119 1.00 0.00 N ATOM 541 CA ASN A 35 34.971 -2.622 8.276 1.00 0.00 C ATOM 542 C ASN A 35 36.411 -2.150 7.953 1.00 0.00 C ATOM 543 O ASN A 35 37.037 -1.511 8.759 1.00 0.00 O ATOM 544 CB ASN A 35 35.044 -4.053 8.830 1.00 0.00 C ATOM 545 CG ASN A 35 35.017 -4.032 10.364 1.00 0.00 C ATOM 546 OD1 ASN A 35 35.638 -3.198 11.012 1.00 0.00 O ATOM 547 ND2 ASN A 35 34.229 -4.989 10.881 1.00 0.00 N ATOM 0 H ASN A 35 33.604 -3.425 6.866 1.00 0.00 H new ATOM 0 HA ASN A 35 34.546 -1.946 9.017 1.00 0.00 H new ATOM 0 HB2 ASN A 35 34.206 -4.639 8.453 1.00 0.00 H new ATOM 0 HB3 ASN A 35 35.956 -4.539 8.482 1.00 0.00 H new ATOM 0 HD21 ASN A 35 34.111 -5.062 11.892 1.00 0.00 H new ATOM 0 HD22 ASN A 35 33.749 -5.643 10.263 1.00 0.00 H new ATOM 554 N PHE A 36 36.869 -2.490 6.721 1.00 0.00 N ATOM 555 CA PHE A 36 38.210 -2.080 6.278 1.00 0.00 C ATOM 556 C PHE A 36 38.347 -0.541 6.286 1.00 0.00 C ATOM 557 O PHE A 36 39.268 0.012 6.872 1.00 0.00 O ATOM 558 CB PHE A 36 38.460 -2.656 4.868 1.00 0.00 C ATOM 559 CG PHE A 36 39.836 -2.372 4.303 1.00 0.00 C ATOM 560 CD1 PHE A 36 40.213 -1.078 3.939 1.00 0.00 C ATOM 561 CD2 PHE A 36 40.740 -3.406 4.077 1.00 0.00 C ATOM 562 CE1 PHE A 36 41.445 -0.821 3.361 1.00 0.00 C ATOM 563 CE2 PHE A 36 41.981 -3.152 3.501 1.00 0.00 C ATOM 564 CZ PHE A 36 42.334 -1.859 3.139 1.00 0.00 C ATOM 0 H PHE A 36 36.340 -3.033 6.039 1.00 0.00 H new ATOM 0 HA PHE A 36 38.960 -2.470 6.966 1.00 0.00 H new ATOM 0 HB2 PHE A 36 38.311 -3.735 4.900 1.00 0.00 H new ATOM 0 HB3 PHE A 36 37.712 -2.251 4.187 1.00 0.00 H new ATOM 0 HD1 PHE A 36 39.529 -0.260 4.112 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.475 -4.416 4.352 1.00 0.00 H new ATOM 0 HE1 PHE A 36 41.712 0.188 3.084 1.00 0.00 H new ATOM 0 HE2 PHE A 36 42.673 -3.965 3.335 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.295 -1.664 2.687 1.00 0.00 H new ATOM 574 N LEU A 37 37.392 0.096 5.570 1.00 0.00 N ATOM 575 CA LEU A 37 37.500 1.523 5.300 1.00 0.00 C ATOM 576 C LEU A 37 37.258 2.367 6.574 1.00 0.00 C ATOM 577 O LEU A 37 37.790 3.463 6.718 1.00 0.00 O ATOM 578 CB LEU A 37 36.505 1.930 4.212 1.00 0.00 C ATOM 579 CG LEU A 37 36.706 1.290 2.817 1.00 0.00 C ATOM 580 CD1 LEU A 37 35.495 0.448 2.411 1.00 0.00 C ATOM 581 CD2 LEU A 37 36.974 2.330 1.711 1.00 0.00 C ATOM 0 H LEU A 37 36.562 -0.354 5.183 1.00 0.00 H new ATOM 0 HA LEU A 37 38.516 1.717 4.957 1.00 0.00 H new ATOM 0 HB2 LEU A 37 35.501 1.684 4.559 1.00 0.00 H new ATOM 0 HB3 LEU A 37 36.547 3.013 4.099 1.00 0.00 H new ATOM 0 HG LEU A 37 37.587 0.656 2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.668 0.013 1.427 1.00 0.00 H new ATOM 0 HD12 LEU A 37 35.345 -0.349 3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 37 34.607 1.080 2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 37 37.106 1.820 0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 37 36.128 3.014 1.643 1.00 0.00 H new ATOM 0 HD23 LEU A 37 37.877 2.892 1.951 1.00 0.00 H new ATOM 593 N LEU A 38 36.432 1.781 7.473 1.00 0.00 N ATOM 594 CA LEU A 38 36.035 2.458 8.707 1.00 0.00 C ATOM 595 C LEU A 38 37.103 2.235 9.807 1.00 0.00 C ATOM 596 O LEU A 38 37.260 3.037 10.720 1.00 0.00 O ATOM 597 CB LEU A 38 34.637 2.000 9.212 1.00 0.00 C ATOM 598 CG LEU A 38 33.447 1.938 8.210 1.00 0.00 C ATOM 599 CD1 LEU A 38 32.199 2.669 8.714 1.00 0.00 C ATOM 600 CD2 LEU A 38 33.771 2.453 6.811 1.00 0.00 C ATOM 0 H LEU A 38 36.036 0.848 7.358 1.00 0.00 H new ATOM 0 HA LEU A 38 35.962 3.522 8.482 1.00 0.00 H new ATOM 0 HB2 LEU A 38 34.754 1.006 9.643 1.00 0.00 H new ATOM 0 HB3 LEU A 38 34.347 2.667 10.024 1.00 0.00 H new ATOM 0 HG LEU A 38 33.245 0.869 8.140 1.00 0.00 H new ATOM 0 HD11 LEU A 38 31.406 2.589 7.971 1.00 0.00 H new ATOM 0 HD12 LEU A 38 31.867 2.219 9.649 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.435 3.720 8.881 1.00 0.00 H new ATOM 0 HD21 LEU A 38 32.886 2.373 6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.081 3.496 6.870 1.00 0.00 H new ATOM 0 HD23 LEU A 38 34.578 1.858 6.382 1.00 0.00 H new ATOM 612 N SER A 39 37.821 1.098 9.638 1.00 0.00 N ATOM 613 CA SER A 39 38.913 0.715 10.533 1.00 0.00 C ATOM 614 C SER A 39 40.167 1.566 10.283 1.00 0.00 C ATOM 615 O SER A 39 41.011 1.699 11.161 1.00 0.00 O ATOM 616 CB SER A 39 39.282 -0.771 10.360 1.00 0.00 C ATOM 617 OG SER A 39 38.377 -1.655 10.989 1.00 0.00 O ATOM 0 H SER A 39 37.653 0.434 8.882 1.00 0.00 H new ATOM 0 HA SER A 39 38.558 0.885 11.550 1.00 0.00 H new ATOM 0 HB2 SER A 39 39.325 -1.005 9.296 1.00 0.00 H new ATOM 0 HB3 SER A 39 40.280 -0.938 10.764 1.00 0.00 H new ATOM 0 HG SER A 39 37.649 -1.873 10.370 1.00 0.00 H new ATOM 623 N GLN A 40 40.224 2.130 9.055 1.00 0.00 N ATOM 624 CA GLN A 40 41.306 3.048 8.705 1.00 0.00 C ATOM 625 C GLN A 40 40.970 4.471 9.202 1.00 0.00 C ATOM 626 O GLN A 40 40.613 5.354 8.430 1.00 0.00 O ATOM 627 CB GLN A 40 41.531 3.043 7.181 1.00 0.00 C ATOM 628 CG GLN A 40 42.034 1.689 6.614 1.00 0.00 C ATOM 629 CD GLN A 40 43.305 1.825 5.739 1.00 0.00 C ATOM 630 OE1 GLN A 40 43.918 2.880 5.639 1.00 0.00 O ATOM 631 NE2 GLN A 40 43.616 0.706 5.060 1.00 0.00 N ATOM 0 H GLN A 40 39.545 1.964 8.312 1.00 0.00 H new ATOM 0 HA GLN A 40 42.225 2.719 9.190 1.00 0.00 H new ATOM 0 HB2 GLN A 40 40.596 3.306 6.687 1.00 0.00 H new ATOM 0 HB3 GLN A 40 42.253 3.820 6.930 1.00 0.00 H new ATOM 0 HG2 GLN A 40 42.242 1.011 7.442 1.00 0.00 H new ATOM 0 HG3 GLN A 40 41.240 1.234 6.021 1.00 0.00 H new ATOM 0 HE21 GLN A 40 43.062 -0.140 5.191 1.00 0.00 H new ATOM 0 HE22 GLN A 40 44.406 0.704 4.414 1.00 0.00 H new ATOM 640 N ASN A 41 41.159 4.622 10.536 1.00 0.00 N ATOM 641 CA ASN A 41 41.112 5.908 11.245 1.00 0.00 C ATOM 642 C ASN A 41 41.913 6.993 10.507 1.00 0.00 C ATOM 643 O ASN A 41 43.078 6.816 10.173 1.00 0.00 O ATOM 644 CB ASN A 41 41.660 5.765 12.683 1.00 0.00 C ATOM 645 CG ASN A 41 42.738 4.666 12.812 1.00 0.00 C ATOM 646 OD1 ASN A 41 43.597 4.490 11.956 1.00 0.00 O ATOM 647 ND2 ASN A 41 42.572 3.895 13.901 1.00 0.00 N ATOM 0 H ASN A 41 41.351 3.833 11.154 1.00 0.00 H new ATOM 0 HA ASN A 41 40.065 6.210 11.282 1.00 0.00 H new ATOM 0 HB2 ASN A 41 42.081 6.718 13.002 1.00 0.00 H new ATOM 0 HB3 ASN A 41 40.836 5.539 13.359 1.00 0.00 H new ATOM 0 HD21 ASN A 41 43.187 3.097 14.059 1.00 0.00 H new ATOM 0 HD22 ASN A 41 41.831 4.108 14.569 1.00 0.00 H new ATOM 654 N PHE A 42 41.171 8.103 10.279 1.00 0.00 N ATOM 655 CA PHE A 42 41.661 9.232 9.498 1.00 0.00 C ATOM 656 C PHE A 42 40.538 10.283 9.391 1.00 0.00 C ATOM 657 O PHE A 42 39.839 10.354 8.388 1.00 0.00 O ATOM 658 CB PHE A 42 42.076 8.763 8.083 1.00 0.00 C ATOM 659 CG PHE A 42 42.479 9.897 7.177 1.00 0.00 C ATOM 660 CD1 PHE A 42 43.409 10.848 7.591 1.00 0.00 C ATOM 661 CD2 PHE A 42 41.915 10.011 5.912 1.00 0.00 C ATOM 662 CE1 PHE A 42 43.753 11.905 6.761 1.00 0.00 C ATOM 663 CE2 PHE A 42 42.259 11.067 5.079 1.00 0.00 C ATOM 664 CZ PHE A 42 43.175 12.017 5.504 1.00 0.00 C ATOM 0 H PHE A 42 40.223 8.227 10.635 1.00 0.00 H new ATOM 0 HA PHE A 42 42.533 9.665 9.988 1.00 0.00 H new ATOM 0 HB2 PHE A 42 42.906 8.062 8.168 1.00 0.00 H new ATOM 0 HB3 PHE A 42 41.247 8.221 7.629 1.00 0.00 H new ATOM 0 HD1 PHE A 42 43.866 10.762 8.566 1.00 0.00 H new ATOM 0 HD2 PHE A 42 41.203 9.272 5.574 1.00 0.00 H new ATOM 0 HE1 PHE A 42 44.471 12.641 7.093 1.00 0.00 H new ATOM 0 HE2 PHE A 42 41.813 11.149 4.099 1.00 0.00 H new ATOM 0 HZ PHE A 42 43.438 12.842 4.859 1.00 0.00 H new ATOM 674 N ASP A 43 40.435 11.090 10.474 1.00 0.00 N ATOM 675 CA ASP A 43 39.503 12.218 10.530 1.00 0.00 C ATOM 676 C ASP A 43 39.617 12.871 11.924 1.00 0.00 C ATOM 677 O ASP A 43 40.265 13.896 12.097 1.00 0.00 O ATOM 678 CB ASP A 43 38.048 11.788 10.198 1.00 0.00 C ATOM 679 CG ASP A 43 37.016 12.926 10.360 1.00 0.00 C ATOM 680 OD1 ASP A 43 37.286 14.033 9.896 1.00 0.00 O ATOM 681 OD2 ASP A 43 35.958 12.688 10.939 1.00 0.00 O ATOM 0 H ASP A 43 40.993 10.971 11.319 1.00 0.00 H new ATOM 0 HA ASP A 43 39.768 12.950 9.767 1.00 0.00 H new ATOM 0 HB2 ASP A 43 38.012 11.419 9.173 1.00 0.00 H new ATOM 0 HB3 ASP A 43 37.766 10.958 10.846 1.00 0.00 H new ATOM 686 N ASP A 44 38.919 12.217 12.881 1.00 0.00 N ATOM 687 CA ASP A 44 38.818 12.745 14.235 1.00 0.00 C ATOM 688 C ASP A 44 38.136 11.671 15.102 1.00 0.00 C ATOM 689 O ASP A 44 36.932 11.454 15.028 1.00 0.00 O ATOM 690 CB ASP A 44 37.999 14.073 14.232 1.00 0.00 C ATOM 691 CG ASP A 44 38.706 15.265 14.926 1.00 0.00 C ATOM 692 OD1 ASP A 44 39.933 15.253 15.041 1.00 0.00 O ATOM 693 OD2 ASP A 44 38.019 16.195 15.338 1.00 0.00 O ATOM 0 H ASP A 44 38.428 11.336 12.731 1.00 0.00 H new ATOM 0 HA ASP A 44 39.804 12.974 14.639 1.00 0.00 H new ATOM 0 HB2 ASP A 44 37.780 14.348 13.200 1.00 0.00 H new ATOM 0 HB3 ASP A 44 37.043 13.897 14.725 1.00 0.00 H new ATOM 698 N GLU A 45 38.994 11.029 15.922 1.00 0.00 N ATOM 699 CA GLU A 45 38.517 10.015 16.856 1.00 0.00 C ATOM 700 C GLU A 45 39.471 9.987 18.070 1.00 0.00 C ATOM 701 O GLU A 45 40.561 9.421 17.950 1.00 0.00 O ATOM 702 CB GLU A 45 38.415 8.650 16.145 1.00 0.00 C ATOM 703 CG GLU A 45 37.688 7.574 16.981 1.00 0.00 C ATOM 704 CD GLU A 45 38.624 6.416 17.400 1.00 0.00 C ATOM 705 OE1 GLU A 45 39.490 6.628 18.246 1.00 0.00 O ATOM 706 OE2 GLU A 45 38.469 5.313 16.874 1.00 0.00 O ATOM 707 OXT GLU A 45 39.122 10.536 19.111 1.00 0.00 O ATOM 0 H GLU A 45 40.000 11.197 15.950 1.00 0.00 H new ATOM 0 HA GLU A 45 37.516 10.252 17.215 1.00 0.00 H new ATOM 0 HB2 GLU A 45 37.890 8.780 15.199 1.00 0.00 H new ATOM 0 HB3 GLU A 45 39.418 8.297 15.907 1.00 0.00 H new ATOM 0 HG2 GLU A 45 37.265 8.036 17.873 1.00 0.00 H new ATOM 0 HG3 GLU A 45 36.854 7.173 16.405 1.00 0.00 H new TER 714 GLU A 45