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= -0.179 K(o=-0.18,f=-1.7!) USER MOD Single : A 1 GLN N :NH3+ -136:sc= 0.00181 (180deg=-0.00979) 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= -0.122 X(o=-0.12,f=-0.0092) USER MOD Single : A 23 TYR OH : rot -78:sc= 0.354 USER MOD Single : A 26 CYS SG : rot 90:sc= -3.98! USER MOD Single : A 28 LYS NZ :NH3+ -163:sc=-0.00718 (180deg=-0.11) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.00042) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.0196 X(o=-0.02,f=0.014) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 41 ASN : amide:sc= -0.312 X(o=-0.31,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 30.442 -7.261 -11.407 1.00 0.00 N ATOM 2 CA GLN A 1 30.952 -5.922 -11.144 1.00 0.00 C ATOM 3 C GLN A 1 30.671 -5.515 -9.685 1.00 0.00 C ATOM 4 O GLN A 1 29.724 -5.978 -9.064 1.00 0.00 O ATOM 5 CB GLN A 1 30.366 -4.870 -12.104 1.00 0.00 C ATOM 6 CG GLN A 1 30.702 -5.134 -13.586 1.00 0.00 C ATOM 7 CD GLN A 1 29.590 -5.896 -14.327 1.00 0.00 C ATOM 8 OE1 GLN A 1 28.435 -5.924 -13.927 1.00 0.00 O ATOM 9 NE2 GLN A 1 30.024 -6.483 -15.459 1.00 0.00 N ATOM 0 H1 GLN A 1 31.148 -7.802 -11.946 1.00 0.00 H new ATOM 0 H2 GLN A 1 30.251 -7.743 -10.505 1.00 0.00 H new ATOM 0 H3 GLN A 1 29.562 -7.195 -11.958 1.00 0.00 H new ATOM 0 HA GLN A 1 32.028 -5.955 -11.313 1.00 0.00 H new ATOM 0 HB2 GLN A 1 29.283 -4.844 -11.984 1.00 0.00 H new ATOM 0 HB3 GLN A 1 30.741 -3.886 -11.824 1.00 0.00 H new ATOM 0 HG2 GLN A 1 30.880 -4.183 -14.088 1.00 0.00 H new ATOM 0 HG3 GLN A 1 31.629 -5.705 -13.647 1.00 0.00 H new ATOM 0 HE21 GLN A 1 31.006 -6.414 -15.725 1.00 0.00 H new ATOM 0 HE22 GLN A 1 29.370 -6.996 -16.050 1.00 0.00 H new ATOM 20 N GLU A 2 31.567 -4.626 -9.196 1.00 0.00 N ATOM 21 CA GLU A 2 31.497 -4.126 -7.823 1.00 0.00 C ATOM 22 C GLU A 2 31.407 -2.595 -7.774 1.00 0.00 C ATOM 23 O GLU A 2 31.290 -2.043 -6.690 1.00 0.00 O ATOM 24 CB GLU A 2 32.685 -4.631 -6.978 1.00 0.00 C ATOM 25 CG GLU A 2 34.061 -4.038 -7.340 1.00 0.00 C ATOM 26 CD GLU A 2 34.566 -4.503 -8.720 1.00 0.00 C ATOM 27 OE1 GLU A 2 34.548 -5.706 -8.979 1.00 0.00 O ATOM 28 OE2 GLU A 2 34.974 -3.662 -9.522 1.00 0.00 O ATOM 0 H GLU A 2 32.342 -4.247 -9.740 1.00 0.00 H new ATOM 0 HA GLU A 2 30.579 -4.523 -7.389 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.480 -4.413 -5.930 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.740 -5.715 -7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 2 33.997 -2.950 -7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 2 34.786 -4.322 -6.578 1.00 0.00 H new ATOM 35 N LYS A 3 31.453 -1.960 -8.974 1.00 0.00 N ATOM 36 CA LYS A 3 31.385 -0.495 -9.120 1.00 0.00 C ATOM 37 C LYS A 3 30.203 0.162 -8.368 1.00 0.00 C ATOM 38 O LYS A 3 30.256 1.335 -8.018 1.00 0.00 O ATOM 39 CB LYS A 3 31.373 -0.094 -10.594 1.00 0.00 C ATOM 40 CG LYS A 3 30.313 -0.829 -11.431 1.00 0.00 C ATOM 41 CD LYS A 3 29.479 0.129 -12.289 1.00 0.00 C ATOM 42 CE LYS A 3 28.816 -0.588 -13.467 1.00 0.00 C ATOM 43 NZ LYS A 3 27.971 0.307 -14.244 1.00 0.00 N ATOM 0 H LYS A 3 31.538 -2.455 -9.862 1.00 0.00 H new ATOM 0 HA LYS A 3 32.289 -0.113 -8.647 1.00 0.00 H new ATOM 0 HB2 LYS A 3 31.199 0.980 -10.667 1.00 0.00 H new ATOM 0 HB3 LYS A 3 32.357 -0.287 -11.021 1.00 0.00 H new ATOM 0 HG2 LYS A 3 30.804 -1.557 -12.077 1.00 0.00 H new ATOM 0 HG3 LYS A 3 29.652 -1.387 -10.767 1.00 0.00 H new ATOM 0 HD2 LYS A 3 28.712 0.596 -11.671 1.00 0.00 H new ATOM 0 HD3 LYS A 3 30.117 0.929 -12.664 1.00 0.00 H new ATOM 0 HE2 LYS A 3 29.585 -1.012 -14.113 1.00 0.00 H new ATOM 0 HE3 LYS A 3 28.218 -1.420 -13.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 27.541 -0.218 -15.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 27.221 0.692 -13.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 28.546 1.087 -14.621 1.00 0.00 H new ATOM 57 N GLU A 4 29.165 -0.666 -8.134 1.00 0.00 N ATOM 58 CA GLU A 4 27.998 -0.246 -7.361 1.00 0.00 C ATOM 59 C GLU A 4 28.368 0.103 -5.914 1.00 0.00 C ATOM 60 O GLU A 4 28.005 1.145 -5.394 1.00 0.00 O ATOM 61 CB GLU A 4 26.984 -1.398 -7.335 1.00 0.00 C ATOM 62 CG GLU A 4 25.973 -1.274 -8.479 1.00 0.00 C ATOM 63 CD GLU A 4 24.813 -2.285 -8.368 1.00 0.00 C ATOM 64 OE1 GLU A 4 24.596 -2.850 -7.294 1.00 0.00 O ATOM 65 OE2 GLU A 4 24.128 -2.494 -9.368 1.00 0.00 O ATOM 0 H GLU A 4 29.119 -1.627 -8.473 1.00 0.00 H new ATOM 0 HA GLU A 4 27.582 0.643 -7.834 1.00 0.00 H new ATOM 0 HB2 GLU A 4 27.509 -2.350 -7.412 1.00 0.00 H new ATOM 0 HB3 GLU A 4 26.458 -1.401 -6.380 1.00 0.00 H new ATOM 0 HG2 GLU A 4 25.567 -0.263 -8.490 1.00 0.00 H new ATOM 0 HG3 GLU A 4 26.487 -1.421 -9.429 1.00 0.00 H new ATOM 72 N ALA A 5 29.107 -0.849 -5.310 1.00 0.00 N ATOM 73 CA ALA A 5 29.562 -0.594 -3.952 1.00 0.00 C ATOM 74 C ALA A 5 30.653 0.468 -3.944 1.00 0.00 C ATOM 75 O ALA A 5 30.905 1.041 -2.886 1.00 0.00 O ATOM 76 CB ALA A 5 30.073 -1.871 -3.292 1.00 0.00 C ATOM 0 H ALA A 5 29.382 -1.743 -5.718 1.00 0.00 H new ATOM 0 HA ALA A 5 28.709 -0.230 -3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.406 -1.648 -2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 5 29.271 -2.608 -3.257 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.908 -2.270 -3.869 1.00 0.00 H new ATOM 82 N ILE A 6 31.289 0.736 -5.095 1.00 0.00 N ATOM 83 CA ILE A 6 32.407 1.681 -5.098 1.00 0.00 C ATOM 84 C ILE A 6 31.952 3.095 -4.747 1.00 0.00 C ATOM 85 O ILE A 6 32.588 3.739 -3.930 1.00 0.00 O ATOM 86 CB ILE A 6 33.247 1.622 -6.374 1.00 0.00 C ATOM 87 CG1 ILE A 6 33.757 0.189 -6.591 1.00 0.00 C ATOM 88 CG2 ILE A 6 34.433 2.600 -6.341 1.00 0.00 C ATOM 89 CD1 ILE A 6 34.706 0.063 -7.787 1.00 0.00 C ATOM 0 H ILE A 6 31.058 0.328 -6.001 1.00 0.00 H new ATOM 0 HA ILE A 6 33.082 1.362 -4.304 1.00 0.00 H new ATOM 0 HB ILE A 6 32.605 1.921 -7.203 1.00 0.00 H new ATOM 0 HG12 ILE A 6 34.271 -0.148 -5.690 1.00 0.00 H new ATOM 0 HG13 ILE A 6 32.905 -0.475 -6.739 1.00 0.00 H new ATOM 0 HG21 ILE A 6 34.997 2.519 -7.270 1.00 0.00 H new ATOM 0 HG22 ILE A 6 34.062 3.619 -6.230 1.00 0.00 H new ATOM 0 HG23 ILE A 6 35.082 2.357 -5.500 1.00 0.00 H new ATOM 0 HD11 ILE A 6 35.031 -0.973 -7.886 1.00 0.00 H new ATOM 0 HD12 ILE A 6 34.189 0.370 -8.696 1.00 0.00 H new ATOM 0 HD13 ILE A 6 35.575 0.702 -7.631 1.00 0.00 H new ATOM 101 N GLU A 7 30.839 3.528 -5.369 1.00 0.00 N ATOM 102 CA GLU A 7 30.325 4.866 -5.077 1.00 0.00 C ATOM 103 C GLU A 7 29.745 4.961 -3.651 1.00 0.00 C ATOM 104 O GLU A 7 29.582 6.045 -3.114 1.00 0.00 O ATOM 105 CB GLU A 7 29.270 5.262 -6.122 1.00 0.00 C ATOM 106 CG GLU A 7 27.960 4.457 -6.017 1.00 0.00 C ATOM 107 CD GLU A 7 26.918 4.875 -7.074 1.00 0.00 C ATOM 108 OE1 GLU A 7 26.810 6.066 -7.366 1.00 0.00 O ATOM 109 OE2 GLU A 7 26.219 4.004 -7.591 1.00 0.00 O ATOM 0 H GLU A 7 30.301 2.991 -6.049 1.00 0.00 H new ATOM 0 HA GLU A 7 31.160 5.565 -5.130 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.044 6.323 -6.013 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.690 5.127 -7.119 1.00 0.00 H new ATOM 0 HG2 GLU A 7 28.181 3.396 -6.130 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.535 4.590 -5.022 1.00 0.00 H new ATOM 116 N ARG A 8 29.449 3.765 -3.094 1.00 0.00 N ATOM 117 CA ARG A 8 28.847 3.664 -1.772 1.00 0.00 C ATOM 118 C ARG A 8 29.916 3.829 -0.690 1.00 0.00 C ATOM 119 O ARG A 8 29.802 4.673 0.181 1.00 0.00 O ATOM 120 CB ARG A 8 28.133 2.306 -1.664 1.00 0.00 C ATOM 121 CG ARG A 8 26.740 2.405 -1.022 1.00 0.00 C ATOM 122 CD ARG A 8 25.694 1.619 -1.812 1.00 0.00 C ATOM 123 NE ARG A 8 25.332 2.363 -3.016 1.00 0.00 N ATOM 124 CZ ARG A 8 24.316 1.974 -3.818 1.00 0.00 C ATOM 125 NH1 ARG A 8 23.645 0.852 -3.570 1.00 0.00 N ATOM 126 NH2 ARG A 8 23.979 2.726 -4.863 1.00 0.00 N ATOM 0 H ARG A 8 29.621 2.868 -3.548 1.00 0.00 H new ATOM 0 HA ARG A 8 28.117 4.460 -1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 8 28.037 1.873 -2.660 1.00 0.00 H new ATOM 0 HB3 ARG A 8 28.749 1.624 -1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.783 2.028 -0.000 1.00 0.00 H new ATOM 0 HG3 ARG A 8 26.440 3.451 -0.963 1.00 0.00 H new ATOM 0 HD2 ARG A 8 26.087 0.639 -2.082 1.00 0.00 H new ATOM 0 HD3 ARG A 8 24.810 1.449 -1.197 1.00 0.00 H new ATOM 0 HE ARG A 8 25.861 3.200 -3.258 1.00 0.00 H new ATOM 0 HH11 ARG A 8 23.895 0.275 -2.767 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.880 0.569 -4.183 1.00 0.00 H new ATOM 0 HH21 ARG A 8 24.486 3.590 -5.054 1.00 0.00 H new ATOM 0 HH22 ARG A 8 23.213 2.438 -5.472 1.00 0.00 H new ATOM 140 N LEU A 9 30.954 2.981 -0.855 1.00 0.00 N ATOM 141 CA LEU A 9 32.190 2.954 -0.086 1.00 0.00 C ATOM 142 C LEU A 9 32.804 4.379 -0.095 1.00 0.00 C ATOM 143 O LEU A 9 33.185 4.917 0.935 1.00 0.00 O ATOM 144 CB LEU A 9 33.117 1.901 -0.707 1.00 0.00 C ATOM 145 CG LEU A 9 32.556 0.459 -0.662 1.00 0.00 C ATOM 146 CD1 LEU A 9 33.107 -0.363 -1.828 1.00 0.00 C ATOM 147 CD2 LEU A 9 32.824 -0.266 0.650 1.00 0.00 C ATOM 0 H LEU A 9 30.938 2.259 -1.575 1.00 0.00 H new ATOM 0 HA LEU A 9 32.023 2.676 0.955 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.312 2.171 -1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.074 1.923 -0.186 1.00 0.00 H new ATOM 0 HG LEU A 9 31.474 0.558 -0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 9 32.704 -1.375 -1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.816 0.102 -2.770 1.00 0.00 H new ATOM 0 HD13 LEU A 9 34.194 -0.403 -1.763 1.00 0.00 H new ATOM 0 HD21 LEU A 9 32.401 -1.269 0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 9 33.899 -0.333 0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 9 32.364 0.285 1.471 1.00 0.00 H new ATOM 159 N LYS A 10 32.815 4.983 -1.293 1.00 0.00 N ATOM 160 CA LYS A 10 33.297 6.362 -1.449 1.00 0.00 C ATOM 161 C LYS A 10 32.379 7.398 -0.764 1.00 0.00 C ATOM 162 O LYS A 10 32.844 8.404 -0.251 1.00 0.00 O ATOM 163 CB LYS A 10 33.375 6.697 -2.950 1.00 0.00 C ATOM 164 CG LYS A 10 34.776 7.066 -3.417 1.00 0.00 C ATOM 165 CD LYS A 10 34.965 8.585 -3.508 1.00 0.00 C ATOM 166 CE LYS A 10 35.924 8.985 -4.641 1.00 0.00 C ATOM 167 NZ LYS A 10 35.513 10.229 -5.261 1.00 0.00 N ATOM 0 H LYS A 10 32.499 4.544 -2.158 1.00 0.00 H new ATOM 0 HA LYS A 10 34.275 6.418 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 10 33.023 5.840 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 10 32.699 7.524 -3.165 1.00 0.00 H new ATOM 0 HG2 LYS A 10 35.510 6.649 -2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 10 34.964 6.617 -4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 10 33.997 9.061 -3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 10 35.350 8.959 -2.559 1.00 0.00 H new ATOM 0 HE2 LYS A 10 36.935 9.089 -4.246 1.00 0.00 H new ATOM 0 HE3 LYS A 10 35.955 8.195 -5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 36.178 10.474 -6.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 34.558 10.120 -5.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 35.507 10.987 -4.549 1.00 0.00 H new ATOM 181 N ALA A 11 31.061 7.090 -0.809 1.00 0.00 N ATOM 182 CA ALA A 11 30.050 7.986 -0.239 1.00 0.00 C ATOM 183 C ALA A 11 30.138 8.085 1.298 1.00 0.00 C ATOM 184 O ALA A 11 29.627 9.028 1.887 1.00 0.00 O ATOM 185 CB ALA A 11 28.643 7.535 -0.651 1.00 0.00 C ATOM 0 H ALA A 11 30.686 6.240 -1.229 1.00 0.00 H new ATOM 0 HA ALA A 11 30.252 8.980 -0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 11 27.904 8.210 -0.220 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.559 7.551 -1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.465 6.523 -0.288 1.00 0.00 H new ATOM 191 N LEU A 12 30.829 7.091 1.905 1.00 0.00 N ATOM 192 CA LEU A 12 31.072 7.133 3.345 1.00 0.00 C ATOM 193 C LEU A 12 32.212 8.131 3.713 1.00 0.00 C ATOM 194 O LEU A 12 32.581 8.231 4.876 1.00 0.00 O ATOM 195 CB LEU A 12 31.449 5.726 3.836 1.00 0.00 C ATOM 196 CG LEU A 12 30.332 4.656 3.864 1.00 0.00 C ATOM 197 CD1 LEU A 12 30.484 3.663 2.716 1.00 0.00 C ATOM 198 CD2 LEU A 12 30.366 3.853 5.167 1.00 0.00 C ATOM 0 H LEU A 12 31.214 6.277 1.426 1.00 0.00 H new ATOM 0 HA LEU A 12 30.158 7.476 3.830 1.00 0.00 H new ATOM 0 HB2 LEU A 12 32.255 5.354 3.204 1.00 0.00 H new ATOM 0 HB3 LEU A 12 31.852 5.818 4.845 1.00 0.00 H new ATOM 0 HG LEU A 12 29.390 5.196 3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.683 2.925 2.765 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.430 4.194 1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.447 3.159 2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.569 3.109 5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.329 3.352 5.260 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.224 4.526 6.013 1.00 0.00 H new ATOM 210 N GLY A 13 32.731 8.853 2.686 1.00 0.00 N ATOM 211 CA GLY A 13 33.749 9.890 2.890 1.00 0.00 C ATOM 212 C GLY A 13 35.169 9.408 2.560 1.00 0.00 C ATOM 213 O GLY A 13 36.143 9.920 3.100 1.00 0.00 O ATOM 0 H GLY A 13 32.454 8.728 1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.510 10.753 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 13 33.716 10.225 3.927 1.00 0.00 H new ATOM 217 N PHE A 14 35.219 8.382 1.671 1.00 0.00 N ATOM 218 CA PHE A 14 36.470 7.685 1.366 1.00 0.00 C ATOM 219 C PHE A 14 36.929 8.062 -0.054 1.00 0.00 C ATOM 220 O PHE A 14 36.770 9.211 -0.466 1.00 0.00 O ATOM 221 CB PHE A 14 36.247 6.167 1.563 1.00 0.00 C ATOM 222 CG PHE A 14 35.678 5.816 2.918 1.00 0.00 C ATOM 223 CD1 PHE A 14 35.843 6.640 4.032 1.00 0.00 C ATOM 224 CD2 PHE A 14 34.927 4.655 3.062 1.00 0.00 C ATOM 225 CE1 PHE A 14 35.188 6.369 5.216 1.00 0.00 C ATOM 226 CE2 PHE A 14 34.271 4.376 4.248 1.00 0.00 C ATOM 227 CZ PHE A 14 34.380 5.258 5.316 1.00 0.00 C ATOM 0 H PHE A 14 34.407 8.030 1.163 1.00 0.00 H new ATOM 0 HA PHE A 14 37.273 7.984 2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 14 35.572 5.803 0.788 1.00 0.00 H new ATOM 0 HB3 PHE A 14 37.196 5.647 1.430 1.00 0.00 H new ATOM 0 HD1 PHE A 14 36.492 7.501 3.967 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.855 3.962 2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 14 35.309 7.027 6.063 1.00 0.00 H new ATOM 0 HE2 PHE A 14 33.678 3.478 4.343 1.00 0.00 H new ATOM 0 HZ PHE A 14 33.830 5.072 6.227 1.00 0.00 H new ATOM 237 N GLU A 15 37.505 7.072 -0.770 1.00 0.00 N ATOM 238 CA GLU A 15 38.011 7.285 -2.123 1.00 0.00 C ATOM 239 C GLU A 15 38.087 5.938 -2.833 1.00 0.00 C ATOM 240 O GLU A 15 38.541 4.960 -2.245 1.00 0.00 O ATOM 241 CB GLU A 15 39.392 7.964 -2.110 1.00 0.00 C ATOM 242 CG GLU A 15 39.702 8.709 -3.415 1.00 0.00 C ATOM 243 CD GLU A 15 41.132 9.288 -3.437 1.00 0.00 C ATOM 244 OE1 GLU A 15 42.086 8.527 -3.269 1.00 0.00 O ATOM 245 OE2 GLU A 15 41.277 10.495 -3.633 1.00 0.00 O ATOM 0 H GLU A 15 37.626 6.120 -0.424 1.00 0.00 H new ATOM 0 HA GLU A 15 37.331 7.951 -2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 15 39.439 8.665 -1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 15 40.160 7.211 -1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 15 39.576 8.029 -4.257 1.00 0.00 H new ATOM 0 HG3 GLU A 15 38.983 9.518 -3.548 1.00 0.00 H new ATOM 252 N GLU A 16 37.636 5.953 -4.105 1.00 0.00 N ATOM 253 CA GLU A 16 37.534 4.792 -4.994 1.00 0.00 C ATOM 254 C GLU A 16 38.776 3.854 -4.957 1.00 0.00 C ATOM 255 O GLU A 16 38.669 2.672 -5.250 1.00 0.00 O ATOM 256 CB GLU A 16 37.262 5.290 -6.419 1.00 0.00 C ATOM 257 CG GLU A 16 37.428 4.221 -7.525 1.00 0.00 C ATOM 258 CD GLU A 16 37.248 4.815 -8.931 1.00 0.00 C ATOM 259 OE1 GLU A 16 36.261 5.515 -9.154 1.00 0.00 O ATOM 260 OE2 GLU A 16 38.098 4.576 -9.789 1.00 0.00 O ATOM 0 H GLU A 16 37.322 6.814 -4.553 1.00 0.00 H new ATOM 0 HA GLU A 16 36.708 4.177 -4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 16 36.246 5.683 -6.463 1.00 0.00 H new ATOM 0 HB3 GLU A 16 37.935 6.121 -6.633 1.00 0.00 H new ATOM 0 HG2 GLU A 16 38.416 3.768 -7.446 1.00 0.00 H new ATOM 0 HG3 GLU A 16 36.700 3.425 -7.372 1.00 0.00 H new ATOM 267 N SER A 17 39.933 4.431 -4.585 1.00 0.00 N ATOM 268 CA SER A 17 41.158 3.650 -4.484 1.00 0.00 C ATOM 269 C SER A 17 41.210 2.841 -3.175 1.00 0.00 C ATOM 270 O SER A 17 41.413 1.637 -3.204 1.00 0.00 O ATOM 271 CB SER A 17 42.330 4.628 -4.559 1.00 0.00 C ATOM 272 OG SER A 17 42.699 4.806 -5.916 1.00 0.00 O ATOM 0 H SER A 17 40.036 5.419 -4.355 1.00 0.00 H new ATOM 0 HA SER A 17 41.203 2.926 -5.298 1.00 0.00 H new ATOM 0 HB2 SER A 17 42.051 5.584 -4.117 1.00 0.00 H new ATOM 0 HB3 SER A 17 43.175 4.247 -3.986 1.00 0.00 H new ATOM 0 HG SER A 17 43.449 5.434 -5.971 1.00 0.00 H new ATOM 278 N LEU A 18 41.009 3.556 -2.039 1.00 0.00 N ATOM 279 CA LEU A 18 40.976 2.845 -0.751 1.00 0.00 C ATOM 280 C LEU A 18 39.759 1.924 -0.668 1.00 0.00 C ATOM 281 O LEU A 18 39.744 0.977 0.126 1.00 0.00 O ATOM 282 CB LEU A 18 41.086 3.818 0.440 1.00 0.00 C ATOM 283 CG LEU A 18 39.801 4.497 0.973 1.00 0.00 C ATOM 284 CD1 LEU A 18 39.523 4.136 2.439 1.00 0.00 C ATOM 285 CD2 LEU A 18 39.908 6.016 0.866 1.00 0.00 C ATOM 0 H LEU A 18 40.875 4.566 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 18 41.856 2.204 -0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 18 41.539 3.274 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 18 41.783 4.607 0.157 1.00 0.00 H new ATOM 0 HG LEU A 18 38.980 4.130 0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 18 38.612 4.635 2.770 1.00 0.00 H new ATOM 0 HD12 LEU A 18 39.400 3.057 2.531 1.00 0.00 H new ATOM 0 HD13 LEU A 18 40.360 4.460 3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 18 38.994 6.473 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 18 40.758 6.363 1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 18 40.048 6.298 -0.177 1.00 0.00 H new ATOM 297 N VAL A 19 38.780 2.236 -1.520 1.00 0.00 N ATOM 298 CA VAL A 19 37.506 1.557 -1.666 1.00 0.00 C ATOM 299 C VAL A 19 37.694 0.213 -2.366 1.00 0.00 C ATOM 300 O VAL A 19 37.274 -0.813 -1.865 1.00 0.00 O ATOM 301 CB VAL A 19 36.612 2.487 -2.485 1.00 0.00 C ATOM 302 CG1 VAL A 19 35.475 1.762 -3.182 1.00 0.00 C ATOM 303 CG2 VAL A 19 36.066 3.671 -1.667 1.00 0.00 C ATOM 0 H VAL A 19 38.869 3.022 -2.165 1.00 0.00 H new ATOM 0 HA VAL A 19 37.055 1.344 -0.697 1.00 0.00 H new ATOM 0 HB VAL A 19 37.269 2.889 -3.256 1.00 0.00 H new ATOM 0 HG11 VAL A 19 34.878 2.479 -3.746 1.00 0.00 H new ATOM 0 HG12 VAL A 19 35.883 1.014 -3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 19 34.846 1.272 -2.439 1.00 0.00 H new ATOM 0 HG21 VAL A 19 35.439 4.295 -2.304 1.00 0.00 H new ATOM 0 HG22 VAL A 19 35.475 3.295 -0.832 1.00 0.00 H new ATOM 0 HG23 VAL A 19 36.897 4.263 -1.285 1.00 0.00 H new ATOM 313 N ILE A 20 38.332 0.305 -3.553 1.00 0.00 N ATOM 314 CA ILE A 20 38.585 -0.891 -4.345 1.00 0.00 C ATOM 315 C ILE A 20 39.451 -1.854 -3.554 1.00 0.00 C ATOM 316 O ILE A 20 39.068 -2.992 -3.367 1.00 0.00 O ATOM 317 CB ILE A 20 39.194 -0.534 -5.714 1.00 0.00 C ATOM 318 CG1 ILE A 20 38.062 -0.102 -6.656 1.00 0.00 C ATOM 319 CG2 ILE A 20 40.003 -1.691 -6.334 1.00 0.00 C ATOM 320 CD1 ILE A 20 38.536 0.284 -8.058 1.00 0.00 C ATOM 0 H ILE A 20 38.669 1.175 -3.965 1.00 0.00 H new ATOM 0 HA ILE A 20 37.639 -1.390 -4.555 1.00 0.00 H new ATOM 0 HB ILE A 20 39.902 0.281 -5.566 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.341 -0.915 -6.738 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.538 0.746 -6.214 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.406 -1.378 -7.297 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.823 -1.960 -5.668 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.353 -2.554 -6.476 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.679 0.577 -8.664 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.234 1.118 -7.989 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.033 -0.568 -8.521 1.00 0.00 H new ATOM 332 N GLN A 21 40.602 -1.336 -3.088 1.00 0.00 N ATOM 333 CA GLN A 21 41.516 -2.168 -2.311 1.00 0.00 C ATOM 334 C GLN A 21 40.893 -2.667 -0.982 1.00 0.00 C ATOM 335 O GLN A 21 41.385 -3.621 -0.399 1.00 0.00 O ATOM 336 CB GLN A 21 42.807 -1.390 -2.028 1.00 0.00 C ATOM 337 CG GLN A 21 43.643 -1.079 -3.299 1.00 0.00 C ATOM 338 CD GLN A 21 45.094 -1.581 -3.149 1.00 0.00 C ATOM 339 OE1 GLN A 21 45.578 -2.382 -3.938 1.00 0.00 O ATOM 340 NE2 GLN A 21 45.687 -1.174 -2.008 1.00 0.00 N ATOM 0 H GLN A 21 40.908 -0.374 -3.234 1.00 0.00 H new ATOM 0 HA GLN A 21 41.734 -3.053 -2.908 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.554 -0.453 -1.533 1.00 0.00 H new ATOM 0 HB3 GLN A 21 43.420 -1.963 -1.332 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.180 -1.550 -4.166 1.00 0.00 H new ATOM 0 HG3 GLN A 21 43.644 -0.005 -3.483 1.00 0.00 H new ATOM 0 HE21 GLN A 21 45.218 -0.502 -1.401 1.00 0.00 H new ATOM 0 HE22 GLN A 21 46.605 -1.539 -1.752 1.00 0.00 H new ATOM 349 N ALA A 22 39.801 -1.990 -0.556 1.00 0.00 N ATOM 350 CA ALA A 22 39.056 -2.400 0.635 1.00 0.00 C ATOM 351 C ALA A 22 37.908 -3.361 0.324 1.00 0.00 C ATOM 352 O ALA A 22 37.376 -3.973 1.235 1.00 0.00 O ATOM 353 CB ALA A 22 38.387 -1.188 1.276 1.00 0.00 C ATOM 0 H ALA A 22 39.426 -1.164 -1.023 1.00 0.00 H new ATOM 0 HA ALA A 22 39.791 -2.882 1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 22 37.835 -1.503 2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.148 -0.461 1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.700 -0.732 0.563 1.00 0.00 H new ATOM 359 N TYR A 23 37.546 -3.425 -0.971 1.00 0.00 N ATOM 360 CA TYR A 23 36.440 -4.265 -1.438 1.00 0.00 C ATOM 361 C TYR A 23 36.973 -5.431 -2.282 1.00 0.00 C ATOM 362 O TYR A 23 36.198 -6.294 -2.663 1.00 0.00 O ATOM 363 CB TYR A 23 35.473 -3.408 -2.277 1.00 0.00 C ATOM 364 CG TYR A 23 34.019 -3.785 -2.120 1.00 0.00 C ATOM 365 CD1 TYR A 23 33.287 -3.271 -1.063 1.00 0.00 C ATOM 366 CD2 TYR A 23 33.391 -4.632 -3.017 1.00 0.00 C ATOM 367 CE1 TYR A 23 31.947 -3.578 -0.894 1.00 0.00 C ATOM 368 CE2 TYR A 23 32.048 -4.961 -2.863 1.00 0.00 C ATOM 369 CZ TYR A 23 31.327 -4.425 -1.799 1.00 0.00 C ATOM 370 OH TYR A 23 29.999 -4.727 -1.628 1.00 0.00 O ATOM 0 H TYR A 23 38.010 -2.900 -1.712 1.00 0.00 H new ATOM 0 HA TYR A 23 35.913 -4.676 -0.577 1.00 0.00 H new ATOM 0 HB2 TYR A 23 35.598 -2.361 -1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 23 35.748 -3.494 -3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 23 33.772 -2.616 -0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.950 -5.042 -3.845 1.00 0.00 H new ATOM 0 HE1 TYR A 23 31.392 -3.162 -0.066 1.00 0.00 H new ATOM 0 HE2 TYR A 23 31.568 -5.628 -3.564 1.00 0.00 H new ATOM 0 HH TYR A 23 29.905 -5.405 -0.927 1.00 0.00 H new ATOM 380 N PHE A 24 38.291 -5.422 -2.567 1.00 0.00 N ATOM 381 CA PHE A 24 38.933 -6.457 -3.385 1.00 0.00 C ATOM 382 C PHE A 24 39.761 -7.368 -2.463 1.00 0.00 C ATOM 383 O PHE A 24 39.770 -8.580 -2.607 1.00 0.00 O ATOM 384 CB PHE A 24 39.852 -5.830 -4.462 1.00 0.00 C ATOM 385 CG PHE A 24 39.369 -6.057 -5.870 1.00 0.00 C ATOM 386 CD1 PHE A 24 38.364 -5.266 -6.423 1.00 0.00 C ATOM 387 CD2 PHE A 24 39.933 -7.066 -6.643 1.00 0.00 C ATOM 388 CE1 PHE A 24 37.937 -5.480 -7.727 1.00 0.00 C ATOM 389 CE2 PHE A 24 39.508 -7.284 -7.947 1.00 0.00 C ATOM 390 CZ PHE A 24 38.508 -6.489 -8.491 1.00 0.00 C ATOM 0 H PHE A 24 38.932 -4.700 -2.237 1.00 0.00 H new ATOM 0 HA PHE A 24 38.162 -7.032 -3.897 1.00 0.00 H new ATOM 0 HB2 PHE A 24 39.931 -4.758 -4.282 1.00 0.00 H new ATOM 0 HB3 PHE A 24 40.855 -6.245 -4.359 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.914 -4.481 -5.833 1.00 0.00 H new ATOM 0 HD2 PHE A 24 40.711 -7.687 -6.224 1.00 0.00 H new ATOM 0 HE1 PHE A 24 37.159 -4.860 -8.148 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.955 -8.071 -8.537 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.175 -6.655 -9.505 1.00 0.00 H new ATOM 400 N ALA A 25 40.443 -6.683 -1.512 1.00 0.00 N ATOM 401 CA ALA A 25 41.232 -7.383 -0.501 1.00 0.00 C ATOM 402 C ALA A 25 40.318 -8.094 0.512 1.00 0.00 C ATOM 403 O ALA A 25 40.682 -9.108 1.090 1.00 0.00 O ATOM 404 CB ALA A 25 42.143 -6.390 0.225 1.00 0.00 C ATOM 0 H ALA A 25 40.456 -5.666 -1.434 1.00 0.00 H new ATOM 0 HA ALA A 25 41.842 -8.136 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 25 42.729 -6.917 0.978 1.00 0.00 H new ATOM 0 HB2 ALA A 25 42.814 -5.920 -0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 25 41.535 -5.625 0.708 1.00 0.00 H new ATOM 410 N CYS A 26 39.110 -7.506 0.654 1.00 0.00 N ATOM 411 CA CYS A 26 38.062 -8.106 1.479 1.00 0.00 C ATOM 412 C CYS A 26 37.274 -9.198 0.727 1.00 0.00 C ATOM 413 O CYS A 26 36.300 -9.722 1.251 1.00 0.00 O ATOM 414 CB CYS A 26 37.093 -7.003 1.911 1.00 0.00 C ATOM 415 SG CYS A 26 37.572 -6.322 3.518 1.00 0.00 S ATOM 0 H CYS A 26 38.847 -6.626 0.210 1.00 0.00 H new ATOM 0 HA CYS A 26 38.539 -8.578 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 26 37.081 -6.210 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.081 -7.403 1.967 1.00 0.00 H new ATOM 0 HG CYS A 26 38.388 -5.325 3.341 1.00 0.00 H new ATOM 421 N GLU A 27 37.708 -9.505 -0.518 1.00 0.00 N ATOM 422 CA GLU A 27 36.979 -10.482 -1.330 1.00 0.00 C ATOM 423 C GLU A 27 35.496 -10.075 -1.508 1.00 0.00 C ATOM 424 O GLU A 27 34.587 -10.785 -1.106 1.00 0.00 O ATOM 425 CB GLU A 27 37.163 -11.900 -0.744 1.00 0.00 C ATOM 426 CG GLU A 27 36.227 -12.976 -1.352 1.00 0.00 C ATOM 427 CD GLU A 27 36.886 -14.337 -1.628 1.00 0.00 C ATOM 428 OE1 GLU A 27 37.892 -14.662 -0.999 1.00 0.00 O ATOM 429 OE2 GLU A 27 36.378 -15.061 -2.486 1.00 0.00 O ATOM 0 H GLU A 27 38.532 -9.101 -0.962 1.00 0.00 H new ATOM 0 HA GLU A 27 37.398 -10.497 -2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.197 -12.210 -0.895 1.00 0.00 H new ATOM 0 HB3 GLU A 27 36.996 -11.859 0.332 1.00 0.00 H new ATOM 0 HG2 GLU A 27 35.387 -13.128 -0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 27 35.818 -12.592 -2.287 1.00 0.00 H new ATOM 436 N LYS A 28 35.338 -8.884 -2.136 1.00 0.00 N ATOM 437 CA LYS A 28 34.049 -8.323 -2.556 1.00 0.00 C ATOM 438 C LYS A 28 32.896 -8.670 -1.591 1.00 0.00 C ATOM 439 O LYS A 28 31.901 -9.281 -1.965 1.00 0.00 O ATOM 440 CB LYS A 28 33.773 -8.740 -4.018 1.00 0.00 C ATOM 441 CG LYS A 28 34.255 -7.733 -5.073 1.00 0.00 C ATOM 442 CD LYS A 28 35.779 -7.610 -5.174 1.00 0.00 C ATOM 443 CE LYS A 28 36.337 -8.118 -6.496 1.00 0.00 C ATOM 444 NZ LYS A 28 35.979 -9.489 -6.793 1.00 0.00 N ATOM 0 H LYS A 28 36.127 -8.280 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 28 34.108 -7.235 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 28 34.254 -9.700 -4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 28 32.701 -8.891 -4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 28 33.860 -8.026 -6.046 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.837 -6.753 -4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 28 36.062 -6.565 -5.046 1.00 0.00 H new ATOM 0 HD3 LYS A 28 36.237 -8.167 -4.356 1.00 0.00 H new ATOM 0 HE2 LYS A 28 35.979 -7.476 -7.301 1.00 0.00 H new ATOM 0 HE3 LYS A 28 37.423 -8.032 -6.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 36.607 -9.859 -7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 36.078 -10.068 -5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 34.994 -9.527 -7.124 1.00 0.00 H new ATOM 458 N ASN A 29 33.122 -8.253 -0.325 1.00 0.00 N ATOM 459 CA ASN A 29 32.179 -8.553 0.750 1.00 0.00 C ATOM 460 C ASN A 29 31.379 -7.282 1.045 1.00 0.00 C ATOM 461 O ASN A 29 31.331 -6.389 0.196 1.00 0.00 O ATOM 462 CB ASN A 29 32.979 -9.067 1.968 1.00 0.00 C ATOM 463 CG ASN A 29 32.376 -10.363 2.519 1.00 0.00 C ATOM 464 OD1 ASN A 29 31.649 -10.375 3.502 1.00 0.00 O ATOM 465 ND2 ASN A 29 32.725 -11.448 1.796 1.00 0.00 N ATOM 0 H ASN A 29 33.940 -7.716 -0.036 1.00 0.00 H new ATOM 0 HA ASN A 29 31.468 -9.333 0.478 1.00 0.00 H new ATOM 0 HB2 ASN A 29 34.016 -9.239 1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 29 32.988 -8.306 2.748 1.00 0.00 H new ATOM 0 HD21 ASN A 29 32.375 -12.370 2.058 1.00 0.00 H new ATOM 0 HD22 ASN A 29 33.339 -11.346 0.987 1.00 0.00 H new ATOM 472 N GLU A 30 30.764 -7.214 2.238 1.00 0.00 N ATOM 473 CA GLU A 30 29.953 -6.045 2.589 1.00 0.00 C ATOM 474 C GLU A 30 30.432 -5.448 3.906 1.00 0.00 C ATOM 475 O GLU A 30 31.096 -4.426 3.934 1.00 0.00 O ATOM 476 CB GLU A 30 28.464 -6.413 2.661 1.00 0.00 C ATOM 477 CG GLU A 30 27.823 -6.583 1.276 1.00 0.00 C ATOM 478 CD GLU A 30 26.359 -6.101 1.246 1.00 0.00 C ATOM 479 OE1 GLU A 30 25.617 -6.375 2.192 1.00 0.00 O ATOM 480 OE2 GLU A 30 25.980 -5.445 0.277 1.00 0.00 O ATOM 0 H GLU A 30 30.812 -7.937 2.956 1.00 0.00 H new ATOM 0 HA GLU A 30 30.071 -5.294 1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 30 28.351 -7.339 3.224 1.00 0.00 H new ATOM 0 HB3 GLU A 30 27.930 -5.638 3.211 1.00 0.00 H new ATOM 0 HG2 GLU A 30 28.402 -6.026 0.539 1.00 0.00 H new ATOM 0 HG3 GLU A 30 27.864 -7.633 0.986 1.00 0.00 H new ATOM 487 N ASN A 31 30.039 -6.159 4.984 1.00 0.00 N ATOM 488 CA ASN A 31 30.419 -5.749 6.330 1.00 0.00 C ATOM 489 C ASN A 31 31.940 -5.741 6.496 1.00 0.00 C ATOM 490 O ASN A 31 32.447 -5.063 7.382 1.00 0.00 O ATOM 491 CB ASN A 31 29.800 -6.733 7.346 1.00 0.00 C ATOM 492 CG ASN A 31 28.811 -6.018 8.273 1.00 0.00 C ATOM 493 OD1 ASN A 31 27.747 -5.583 7.859 1.00 0.00 O ATOM 494 ND2 ASN A 31 29.235 -5.928 9.550 1.00 0.00 N ATOM 0 H ASN A 31 29.469 -7.004 4.940 1.00 0.00 H new ATOM 0 HA ASN A 31 30.051 -4.738 6.504 1.00 0.00 H new ATOM 0 HB2 ASN A 31 29.290 -7.536 6.815 1.00 0.00 H new ATOM 0 HB3 ASN A 31 30.590 -7.194 7.938 1.00 0.00 H new ATOM 0 HD21 ASN A 31 28.651 -5.470 10.250 1.00 0.00 H new ATOM 0 HD22 ASN A 31 30.139 -6.318 9.816 1.00 0.00 H new ATOM 501 N LEU A 32 32.616 -6.518 5.623 1.00 0.00 N ATOM 502 CA LEU A 32 34.067 -6.644 5.701 1.00 0.00 C ATOM 503 C LEU A 32 34.728 -5.389 5.101 1.00 0.00 C ATOM 504 O LEU A 32 35.647 -4.823 5.665 1.00 0.00 O ATOM 505 CB LEU A 32 34.520 -7.897 4.925 1.00 0.00 C ATOM 506 CG LEU A 32 35.693 -8.695 5.541 1.00 0.00 C ATOM 507 CD1 LEU A 32 36.480 -9.435 4.450 1.00 0.00 C ATOM 508 CD2 LEU A 32 36.626 -7.873 6.440 1.00 0.00 C ATOM 0 H LEU A 32 32.180 -7.054 4.873 1.00 0.00 H new ATOM 0 HA LEU A 32 34.367 -6.742 6.744 1.00 0.00 H new ATOM 0 HB2 LEU A 32 33.665 -8.566 4.826 1.00 0.00 H new ATOM 0 HB3 LEU A 32 34.805 -7.592 3.918 1.00 0.00 H new ATOM 0 HG LEU A 32 35.231 -9.422 6.209 1.00 0.00 H new ATOM 0 HD11 LEU A 32 37.300 -9.990 4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 32 35.818 -10.128 3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 32 36.881 -8.714 3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 32 37.417 -8.515 6.827 1.00 0.00 H new ATOM 0 HD22 LEU A 32 37.067 -7.062 5.861 1.00 0.00 H new ATOM 0 HD23 LEU A 32 36.057 -7.458 7.272 1.00 0.00 H new ATOM 520 N ALA A 33 34.185 -5.009 3.918 1.00 0.00 N ATOM 521 CA ALA A 33 34.757 -3.877 3.202 1.00 0.00 C ATOM 522 C ALA A 33 34.573 -2.575 3.976 1.00 0.00 C ATOM 523 O ALA A 33 35.499 -1.796 4.121 1.00 0.00 O ATOM 524 CB ALA A 33 34.143 -3.733 1.823 1.00 0.00 C ATOM 0 H ALA A 33 33.387 -5.456 3.467 1.00 0.00 H new ATOM 0 HA ALA A 33 35.824 -4.076 3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 33 34.590 -2.880 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 33 34.329 -4.639 1.246 1.00 0.00 H new ATOM 0 HB3 ALA A 33 33.068 -3.577 1.918 1.00 0.00 H new ATOM 530 N ALA A 34 33.335 -2.421 4.493 1.00 0.00 N ATOM 531 CA ALA A 34 33.048 -1.303 5.383 1.00 0.00 C ATOM 532 C ALA A 34 34.006 -1.325 6.579 1.00 0.00 C ATOM 533 O ALA A 34 34.632 -0.324 6.889 1.00 0.00 O ATOM 534 CB ALA A 34 31.591 -1.361 5.848 1.00 0.00 C ATOM 0 H ALA A 34 32.547 -3.043 4.310 1.00 0.00 H new ATOM 0 HA ALA A 34 33.196 -0.368 4.843 1.00 0.00 H new ATOM 0 HB1 ALA A 34 31.387 -0.521 6.512 1.00 0.00 H new ATOM 0 HB2 ALA A 34 30.930 -1.307 4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 34 31.416 -2.296 6.381 1.00 0.00 H new ATOM 540 N ASN A 35 34.145 -2.511 7.201 1.00 0.00 N ATOM 541 CA ASN A 35 35.061 -2.585 8.344 1.00 0.00 C ATOM 542 C ASN A 35 36.499 -2.168 7.982 1.00 0.00 C ATOM 543 O ASN A 35 37.193 -1.585 8.803 1.00 0.00 O ATOM 544 CB ASN A 35 35.109 -4.008 8.923 1.00 0.00 C ATOM 545 CG ASN A 35 35.038 -3.945 10.453 1.00 0.00 C ATOM 546 OD1 ASN A 35 35.878 -3.351 11.115 1.00 0.00 O ATOM 547 ND2 ASN A 35 33.945 -4.559 10.951 1.00 0.00 N ATOM 0 H ASN A 35 33.667 -3.377 6.950 1.00 0.00 H new ATOM 0 HA ASN A 35 34.667 -1.886 9.082 1.00 0.00 H new ATOM 0 HB2 ASN A 35 34.278 -4.597 8.535 1.00 0.00 H new ATOM 0 HB3 ASN A 35 36.027 -4.507 8.612 1.00 0.00 H new ATOM 0 HD21 ASN A 35 33.768 -4.550 11.956 1.00 0.00 H new ATOM 0 HD22 ASN A 35 33.295 -5.032 10.323 1.00 0.00 H new ATOM 554 N PHE A 36 36.897 -2.483 6.731 1.00 0.00 N ATOM 555 CA PHE A 36 38.236 -2.129 6.253 1.00 0.00 C ATOM 556 C PHE A 36 38.411 -0.590 6.229 1.00 0.00 C ATOM 557 O PHE A 36 39.379 -0.049 6.740 1.00 0.00 O ATOM 558 CB PHE A 36 38.445 -2.754 4.856 1.00 0.00 C ATOM 559 CG PHE A 36 39.805 -2.495 4.243 1.00 0.00 C ATOM 560 CD1 PHE A 36 40.178 -1.215 3.832 1.00 0.00 C ATOM 561 CD2 PHE A 36 40.696 -3.541 4.029 1.00 0.00 C ATOM 562 CE1 PHE A 36 41.396 -0.979 3.218 1.00 0.00 C ATOM 563 CE2 PHE A 36 41.922 -3.311 3.413 1.00 0.00 C ATOM 564 CZ PHE A 36 42.272 -2.031 3.003 1.00 0.00 C ATOM 0 H PHE A 36 36.317 -2.973 6.050 1.00 0.00 H new ATOM 0 HA PHE A 36 38.994 -2.524 6.929 1.00 0.00 H new ATOM 0 HB2 PHE A 36 38.294 -3.831 4.929 1.00 0.00 H new ATOM 0 HB3 PHE A 36 37.679 -2.369 4.183 1.00 0.00 H new ATOM 0 HD1 PHE A 36 39.501 -0.390 3.997 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.434 -4.540 4.344 1.00 0.00 H new ATOM 0 HE1 PHE A 36 41.662 0.021 2.908 1.00 0.00 H new ATOM 0 HE2 PHE A 36 42.605 -4.132 3.253 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.222 -1.857 2.519 1.00 0.00 H new ATOM 574 N LEU A 37 37.422 0.059 5.571 1.00 0.00 N ATOM 575 CA LEU A 37 37.536 1.481 5.274 1.00 0.00 C ATOM 576 C LEU A 37 37.353 2.353 6.535 1.00 0.00 C ATOM 577 O LEU A 37 37.903 3.443 6.637 1.00 0.00 O ATOM 578 CB LEU A 37 36.488 1.875 4.231 1.00 0.00 C ATOM 579 CG LEU A 37 36.661 1.243 2.836 1.00 0.00 C ATOM 580 CD1 LEU A 37 35.420 0.447 2.423 1.00 0.00 C ATOM 581 CD2 LEU A 37 36.986 2.276 1.742 1.00 0.00 C ATOM 0 H LEU A 37 36.560 -0.379 5.247 1.00 0.00 H new ATOM 0 HA LEU A 37 38.540 1.656 4.888 1.00 0.00 H new ATOM 0 HB2 LEU A 37 35.503 1.604 4.612 1.00 0.00 H new ATOM 0 HB3 LEU A 37 36.501 2.959 4.122 1.00 0.00 H new ATOM 0 HG LEU A 37 37.514 0.570 2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.577 0.015 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 37 35.243 -0.351 3.144 1.00 0.00 H new ATOM 0 HD13 LEU A 37 34.555 1.110 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 37 37.096 1.769 0.784 1.00 0.00 H new ATOM 0 HD22 LEU A 37 36.177 3.004 1.677 1.00 0.00 H new ATOM 0 HD23 LEU A 37 37.916 2.788 1.990 1.00 0.00 H new ATOM 593 N LEU A 38 36.543 1.801 7.469 1.00 0.00 N ATOM 594 CA LEU A 38 36.183 2.525 8.687 1.00 0.00 C ATOM 595 C LEU A 38 37.274 2.325 9.765 1.00 0.00 C ATOM 596 O LEU A 38 37.460 3.152 10.648 1.00 0.00 O ATOM 597 CB LEU A 38 34.797 2.101 9.242 1.00 0.00 C ATOM 598 CG LEU A 38 33.583 2.044 8.270 1.00 0.00 C ATOM 599 CD1 LEU A 38 32.352 2.777 8.803 1.00 0.00 C ATOM 600 CD2 LEU A 38 33.876 2.551 6.863 1.00 0.00 C ATOM 0 H LEU A 38 36.137 0.868 7.394 1.00 0.00 H new ATOM 0 HA LEU A 38 36.114 3.581 8.427 1.00 0.00 H new ATOM 0 HB2 LEU A 38 34.909 1.113 9.688 1.00 0.00 H new ATOM 0 HB3 LEU A 38 34.541 2.788 10.049 1.00 0.00 H new ATOM 0 HG LEU A 38 33.373 0.976 8.207 1.00 0.00 H new ATOM 0 HD11 LEU A 38 31.541 2.700 8.079 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.041 2.327 9.746 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.596 3.827 8.965 1.00 0.00 H new ATOM 0 HD21 LEU A 38 32.975 2.475 6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.195 3.592 6.911 1.00 0.00 H new ATOM 0 HD23 LEU A 38 34.668 1.949 6.417 1.00 0.00 H new ATOM 612 N SER A 39 37.975 1.175 9.610 1.00 0.00 N ATOM 613 CA SER A 39 39.065 0.809 10.514 1.00 0.00 C ATOM 614 C SER A 39 40.342 1.613 10.217 1.00 0.00 C ATOM 615 O SER A 39 41.143 1.857 11.109 1.00 0.00 O ATOM 616 CB SER A 39 39.356 -0.696 10.426 1.00 0.00 C ATOM 617 OG SER A 39 40.459 -1.027 11.261 1.00 0.00 O ATOM 0 H SER A 39 37.798 0.497 8.869 1.00 0.00 H new ATOM 0 HA SER A 39 38.745 1.051 11.527 1.00 0.00 H new ATOM 0 HB2 SER A 39 38.476 -1.263 10.729 1.00 0.00 H new ATOM 0 HB3 SER A 39 39.574 -0.973 9.395 1.00 0.00 H new ATOM 0 HG SER A 39 40.638 -1.989 11.201 1.00 0.00 H new ATOM 623 N GLN A 40 40.461 2.008 8.929 1.00 0.00 N ATOM 624 CA GLN A 40 41.571 2.855 8.492 1.00 0.00 C ATOM 625 C GLN A 40 41.225 4.342 8.755 1.00 0.00 C ATOM 626 O GLN A 40 40.955 5.106 7.836 1.00 0.00 O ATOM 627 CB GLN A 40 41.829 2.614 6.989 1.00 0.00 C ATOM 628 CG GLN A 40 42.298 1.187 6.629 1.00 0.00 C ATOM 629 CD GLN A 40 43.806 0.962 6.859 1.00 0.00 C ATOM 630 OE1 GLN A 40 44.549 1.860 7.236 1.00 0.00 O ATOM 631 NE2 GLN A 40 44.169 -0.329 6.727 1.00 0.00 N ATOM 0 H GLN A 40 39.806 1.753 8.190 1.00 0.00 H new ATOM 0 HA GLN A 40 42.473 2.606 9.051 1.00 0.00 H new ATOM 0 HB2 GLN A 40 40.913 2.829 6.439 1.00 0.00 H new ATOM 0 HB3 GLN A 40 42.581 3.325 6.646 1.00 0.00 H new ATOM 0 HG2 GLN A 40 41.736 0.467 7.224 1.00 0.00 H new ATOM 0 HG3 GLN A 40 42.064 0.989 5.583 1.00 0.00 H new ATOM 0 HE21 GLN A 40 43.490 -1.019 6.406 1.00 0.00 H new ATOM 0 HE22 GLN A 40 45.123 -0.616 6.948 1.00 0.00 H new ATOM 640 N ASN A 41 41.287 4.686 10.067 1.00 0.00 N ATOM 641 CA ASN A 41 41.146 6.064 10.571 1.00 0.00 C ATOM 642 C ASN A 41 41.968 7.063 9.741 1.00 0.00 C ATOM 643 O ASN A 41 43.162 6.881 9.509 1.00 0.00 O ATOM 644 CB ASN A 41 41.561 6.156 12.057 1.00 0.00 C ATOM 645 CG ASN A 41 42.625 5.099 12.412 1.00 0.00 C ATOM 646 OD1 ASN A 41 43.680 5.011 11.796 1.00 0.00 O ATOM 647 ND2 ASN A 41 42.190 4.208 13.323 1.00 0.00 N ATOM 0 H ASN A 41 41.438 4.001 10.808 1.00 0.00 H new ATOM 0 HA ASN A 41 40.093 6.328 10.478 1.00 0.00 H new ATOM 0 HB2 ASN A 41 41.952 7.152 12.266 1.00 0.00 H new ATOM 0 HB3 ASN A 41 40.684 6.018 12.690 1.00 0.00 H new ATOM 0 HD21 ASN A 41 42.754 3.387 13.543 1.00 0.00 H new ATOM 0 HD22 ASN A 41 41.297 4.354 13.794 1.00 0.00 H new ATOM 654 N PHE A 42 41.220 8.103 9.301 1.00 0.00 N ATOM 655 CA PHE A 42 41.724 9.107 8.374 1.00 0.00 C ATOM 656 C PHE A 42 40.635 10.176 8.148 1.00 0.00 C ATOM 657 O PHE A 42 39.437 9.883 8.160 1.00 0.00 O ATOM 658 CB PHE A 42 42.128 8.434 7.043 1.00 0.00 C ATOM 659 CG PHE A 42 42.691 9.406 6.043 1.00 0.00 C ATOM 660 CD1 PHE A 42 43.961 9.948 6.220 1.00 0.00 C ATOM 661 CD2 PHE A 42 41.945 9.777 4.932 1.00 0.00 C ATOM 662 CE1 PHE A 42 44.474 10.854 5.300 1.00 0.00 C ATOM 663 CE2 PHE A 42 42.456 10.679 4.010 1.00 0.00 C ATOM 664 CZ PHE A 42 43.720 11.221 4.194 1.00 0.00 C ATOM 0 H PHE A 42 40.253 8.257 9.587 1.00 0.00 H new ATOM 0 HA PHE A 42 42.608 9.590 8.789 1.00 0.00 H new ATOM 0 HB2 PHE A 42 42.867 7.658 7.244 1.00 0.00 H new ATOM 0 HB3 PHE A 42 41.257 7.941 6.612 1.00 0.00 H new ATOM 0 HD1 PHE A 42 44.551 9.662 7.078 1.00 0.00 H new ATOM 0 HD2 PHE A 42 40.960 9.360 4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 42 45.459 11.272 5.445 1.00 0.00 H new ATOM 0 HE2 PHE A 42 41.869 10.960 3.148 1.00 0.00 H new ATOM 0 HZ PHE A 42 44.116 11.926 3.479 1.00 0.00 H new ATOM 674 N ASP A 43 41.132 11.412 7.947 1.00 0.00 N ATOM 675 CA ASP A 43 40.290 12.580 7.691 1.00 0.00 C ATOM 676 C ASP A 43 40.470 13.003 6.228 1.00 0.00 C ATOM 677 O ASP A 43 41.563 12.899 5.682 1.00 0.00 O ATOM 678 CB ASP A 43 40.733 13.738 8.603 1.00 0.00 C ATOM 679 CG ASP A 43 40.831 13.319 10.085 1.00 0.00 C ATOM 680 OD1 ASP A 43 39.794 13.201 10.736 1.00 0.00 O ATOM 681 OD2 ASP A 43 41.945 13.120 10.574 1.00 0.00 O ATOM 0 H ASP A 43 42.130 11.621 7.959 1.00 0.00 H new ATOM 0 HA ASP A 43 39.246 12.336 7.889 1.00 0.00 H new ATOM 0 HB2 ASP A 43 41.702 14.109 8.269 1.00 0.00 H new ATOM 0 HB3 ASP A 43 40.026 14.562 8.508 1.00 0.00 H new ATOM 686 N ASP A 44 39.358 13.497 5.640 1.00 0.00 N ATOM 687 CA ASP A 44 39.311 13.917 4.235 1.00 0.00 C ATOM 688 C ASP A 44 40.549 14.739 3.812 1.00 0.00 C ATOM 689 O ASP A 44 41.231 14.403 2.855 1.00 0.00 O ATOM 690 CB ASP A 44 38.018 14.734 3.991 1.00 0.00 C ATOM 691 CG ASP A 44 37.041 14.017 3.039 1.00 0.00 C ATOM 692 OD1 ASP A 44 36.713 12.859 3.293 1.00 0.00 O ATOM 693 OD2 ASP A 44 36.617 14.625 2.055 1.00 0.00 O ATOM 0 H ASP A 44 38.472 13.613 6.132 1.00 0.00 H new ATOM 0 HA ASP A 44 39.313 13.016 3.622 1.00 0.00 H new ATOM 0 HB2 ASP A 44 37.523 14.918 4.944 1.00 0.00 H new ATOM 0 HB3 ASP A 44 38.279 15.707 3.574 1.00 0.00 H new ATOM 698 N GLU A 45 40.784 15.814 4.603 1.00 0.00 N ATOM 699 CA GLU A 45 41.940 16.680 4.379 1.00 0.00 C ATOM 700 C GLU A 45 42.799 16.772 5.661 1.00 0.00 C ATOM 701 O GLU A 45 42.480 16.105 6.647 1.00 0.00 O ATOM 702 CB GLU A 45 41.457 18.075 3.928 1.00 0.00 C ATOM 703 CG GLU A 45 42.338 18.650 2.804 1.00 0.00 C ATOM 704 CD GLU A 45 42.220 20.185 2.709 1.00 0.00 C ATOM 705 OE1 GLU A 45 42.819 20.872 3.536 1.00 0.00 O ATOM 706 OE2 GLU A 45 41.539 20.677 1.809 1.00 0.00 O ATOM 707 OXT GLU A 45 43.779 17.516 5.659 1.00 0.00 O ATOM 0 H GLU A 45 40.192 16.089 5.387 1.00 0.00 H new ATOM 0 HA GLU A 45 42.565 16.257 3.592 1.00 0.00 H new ATOM 0 HB2 GLU A 45 40.425 18.008 3.583 1.00 0.00 H new ATOM 0 HB3 GLU A 45 41.465 18.755 4.780 1.00 0.00 H new ATOM 0 HG2 GLU A 45 43.378 18.376 2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 45 42.049 18.204 1.852 1.00 0.00 H new TER 714 GLU A 45