USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 420 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 16 GLN : amide:sc= -2.83! K(o=-1.1!,f=1.3) USER MOD Set 1.2: A 24 THR OG1 : rot 65:sc= 1.76 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0.984 (180deg=0.747) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 153:sc= 1.18 (180deg=1.09) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -113:sc= 1.25 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -95:sc= 1.25 USER MOD Single : A 25 MET CE :methyl 138:sc= -0.0367 (180deg=-1.78) USER MOD Single : A 26 LYS NZ :NH3+ -127:sc= -1.6! (180deg=-4.02!) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 0.499 (180deg=0.437) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -5.36! C(o=-5.4!,f=-3.3!) USER MOD Single : A 36 SER OG : rot -161:sc= 1.2 USER MOD Single : A 37 THR OG1 : rot -23:sc= 0.593 USER MOD Single : A 38 ASN : amide:sc= 0.805 K(o=0.8,f=-1.2) USER MOD Single : A 39 LYS NZ :NH3+ 152:sc= 1.12 (180deg=0.993) USER MOD Single : A 43 LYS NZ :NH3+ 136:sc= 0 (180deg=-0.0609) USER MOD Single : A 47 ASN : amide:sc= -2.18 K(o=-2.2,f=-3.5) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -132:sc= -0.0477 (180deg=-0.251) USER MOD Single : A 60 LYS NZ :NH3+ 169:sc= -13.7! (180deg=-14.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.088 -8.689 -1.118 1.00 5.28 N ATOM 2 CA MET A 1 -14.322 -10.145 -1.268 1.00 5.50 C ATOM 3 C MET A 1 -13.703 -10.919 -0.105 1.00 5.05 C ATOM 4 O MET A 1 -14.195 -11.981 0.277 1.00 5.82 O ATOM 5 CB MET A 1 -13.736 -10.640 -2.598 1.00 5.68 C ATOM 6 CG MET A 1 -12.215 -10.594 -2.659 1.00 5.70 C ATOM 7 SD MET A 1 -11.565 -10.956 -4.304 1.00 6.67 S ATOM 8 CE MET A 1 -9.813 -10.689 -4.037 1.00 7.40 C ATOM 0 H1 MET A 1 -14.629 -8.174 -1.841 1.00 5.28 H new ATOM 0 H2 MET A 1 -14.396 -8.384 -0.173 1.00 5.28 H new ATOM 0 H3 MET A 1 -13.075 -8.486 -1.235 1.00 5.28 H new ATOM 0 HA MET A 1 -15.398 -10.320 -1.264 1.00 5.50 H new ATOM 0 HB2 MET A 1 -14.066 -11.665 -2.770 1.00 5.68 H new ATOM 0 HB3 MET A 1 -14.141 -10.035 -3.409 1.00 5.68 H new ATOM 0 HG2 MET A 1 -11.874 -9.606 -2.349 1.00 5.70 H new ATOM 0 HG3 MET A 1 -11.806 -11.311 -1.947 1.00 5.70 H new ATOM 0 HE1 MET A 1 -9.271 -10.874 -4.965 1.00 7.40 H new ATOM 0 HE2 MET A 1 -9.646 -9.660 -3.718 1.00 7.40 H new ATOM 0 HE3 MET A 1 -9.454 -11.371 -3.266 1.00 7.40 H new ATOM 18 N ASP A 2 -12.632 -10.373 0.462 1.00 4.11 N ATOM 19 CA ASP A 2 -11.865 -11.062 1.507 1.00 4.14 C ATOM 20 C ASP A 2 -10.907 -10.088 2.198 1.00 3.60 C ATOM 21 O ASP A 2 -10.291 -10.411 3.209 1.00 4.11 O ATOM 22 CB ASP A 2 -11.081 -12.243 0.884 1.00 4.65 C ATOM 23 CG ASP A 2 -10.204 -12.988 1.877 1.00 4.95 C ATOM 24 OD1 ASP A 2 -10.741 -13.834 2.632 1.00 5.34 O ATOM 25 OD2 ASP A 2 -8.987 -12.718 1.925 1.00 5.15 O ATOM 0 H ASP A 2 -12.270 -9.451 0.217 1.00 4.11 H new ATOM 0 HA ASP A 2 -12.555 -11.450 2.257 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -11.789 -12.944 0.441 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -10.457 -11.866 0.074 1.00 4.65 H new ATOM 29 N GLU A 3 -10.836 -8.873 1.678 1.00 3.12 N ATOM 30 CA GLU A 3 -9.798 -7.921 2.089 1.00 3.24 C ATOM 31 C GLU A 3 -10.179 -7.150 3.359 1.00 4.03 C ATOM 32 O GLU A 3 -9.522 -6.163 3.690 1.00 4.38 O ATOM 33 CB GLU A 3 -9.498 -6.897 0.970 1.00 2.84 C ATOM 34 CG GLU A 3 -9.292 -7.478 -0.434 1.00 2.76 C ATOM 35 CD GLU A 3 -10.593 -7.657 -1.210 1.00 3.28 C ATOM 36 OE1 GLU A 3 -11.518 -8.295 -0.677 1.00 3.72 O ATOM 37 OE2 GLU A 3 -10.699 -7.174 -2.356 1.00 3.70 O ATOM 0 H GLU A 3 -11.480 -8.517 0.972 1.00 3.12 H new ATOM 0 HA GLU A 3 -8.912 -8.521 2.294 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -10.320 -6.182 0.929 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -8.603 -6.339 1.246 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -8.628 -6.822 -0.997 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -8.791 -8.443 -0.351 1.00 2.76 H new ATOM 42 N THR A 4 -11.229 -7.592 4.066 1.00 4.66 N ATOM 43 CA THR A 4 -11.758 -6.853 5.244 1.00 5.58 C ATOM 44 C THR A 4 -12.456 -5.545 4.817 1.00 5.33 C ATOM 45 O THR A 4 -13.364 -5.060 5.499 1.00 6.06 O ATOM 46 CB THR A 4 -10.631 -6.555 6.273 1.00 6.42 C ATOM 47 OG1 THR A 4 -10.011 -7.785 6.686 1.00 6.48 O ATOM 48 CG2 THR A 4 -11.173 -5.835 7.503 1.00 7.49 C ATOM 0 H THR A 4 -11.733 -8.452 3.852 1.00 4.66 H new ATOM 0 HA THR A 4 -12.499 -7.493 5.724 1.00 5.58 H new ATOM 0 HB THR A 4 -9.901 -5.908 5.787 1.00 6.42 H new ATOM 0 HG1 THR A 4 -9.301 -7.592 7.333 1.00 6.48 H new ATOM 0 HG21 THR A 4 -10.358 -5.643 8.201 1.00 7.49 H new ATOM 0 HG22 THR A 4 -11.624 -4.889 7.202 1.00 7.49 H new ATOM 0 HG23 THR A 4 -11.926 -6.458 7.987 1.00 7.49 H new ATOM 56 N GLY A 5 -12.055 -5.003 3.673 1.00 4.43 N ATOM 57 CA GLY A 5 -12.648 -3.791 3.155 1.00 4.21 C ATOM 58 C GLY A 5 -11.901 -3.298 1.940 1.00 3.11 C ATOM 59 O GLY A 5 -10.933 -3.926 1.510 1.00 3.19 O ATOM 0 H GLY A 5 -11.316 -5.392 3.088 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -13.691 -3.975 2.895 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -12.643 -3.021 3.927 1.00 4.21 H new ATOM 63 N LYS A 6 -12.341 -2.192 1.367 1.00 2.42 N ATOM 64 CA LYS A 6 -11.649 -1.629 0.232 1.00 1.61 C ATOM 65 C LYS A 6 -11.617 -0.116 0.307 1.00 1.49 C ATOM 66 O LYS A 6 -12.296 0.570 -0.455 1.00 2.26 O ATOM 67 CB LYS A 6 -12.295 -2.069 -1.077 1.00 0.85 C ATOM 68 CG LYS A 6 -11.418 -1.800 -2.283 1.00 1.00 C ATOM 69 CD LYS A 6 -10.078 -2.488 -2.134 1.00 1.21 C ATOM 70 CE LYS A 6 -10.243 -3.992 -1.929 1.00 1.55 C ATOM 71 NZ LYS A 6 -10.781 -4.674 -3.138 1.00 2.48 N ATOM 0 H LYS A 6 -13.166 -1.674 1.668 1.00 2.42 H new ATOM 0 HA LYS A 6 -10.625 -2.001 0.259 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -12.519 -3.135 -1.026 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -13.245 -1.549 -1.201 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -11.915 -2.153 -3.186 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -11.270 -0.726 -2.399 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -9.473 -2.305 -3.022 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.540 -2.061 -1.288 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -9.279 -4.428 -1.668 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -10.912 -4.170 -1.087 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -10.464 -5.664 -3.148 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -11.820 -4.644 -3.120 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -10.435 -4.191 -3.992 1.00 2.48 H new ATOM 81 N GLU A 7 -10.862 0.402 1.258 1.00 0.78 N ATOM 82 CA GLU A 7 -10.639 1.837 1.340 1.00 0.62 C ATOM 83 C GLU A 7 -9.876 2.372 0.125 1.00 0.44 C ATOM 84 O GLU A 7 -10.070 3.524 -0.259 1.00 0.47 O ATOM 85 CB GLU A 7 -9.867 2.206 2.607 1.00 0.63 C ATOM 86 CG GLU A 7 -10.630 1.979 3.905 1.00 0.76 C ATOM 87 CD GLU A 7 -10.441 0.585 4.451 1.00 1.63 C ATOM 88 OE1 GLU A 7 -11.136 -0.338 3.986 1.00 2.15 O ATOM 89 OE2 GLU A 7 -9.598 0.414 5.356 1.00 2.48 O ATOM 0 H GLU A 7 -10.394 -0.144 1.982 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.627 2.297 1.365 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -8.945 1.625 2.637 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.580 3.256 2.549 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -10.300 2.705 4.648 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -11.692 2.158 3.735 1.00 0.76 H new ATOM 94 N LEU A 8 -9.032 1.524 -0.488 1.00 0.38 N ATOM 95 CA LEU A 8 -8.073 1.962 -1.516 1.00 0.31 C ATOM 96 C LEU A 8 -7.068 2.983 -0.962 1.00 0.29 C ATOM 97 O LEU A 8 -7.384 3.789 -0.077 1.00 0.42 O ATOM 98 CB LEU A 8 -8.785 2.558 -2.739 1.00 0.33 C ATOM 99 CG LEU A 8 -9.588 1.571 -3.588 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.397 2.318 -4.640 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.658 0.567 -4.258 1.00 0.65 C ATOM 0 H LEU A 8 -8.995 0.525 -0.287 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.529 1.070 -1.826 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.457 3.345 -2.397 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.038 3.032 -3.376 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.273 1.030 -2.935 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.964 1.604 -5.238 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.084 3.007 -4.149 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.723 2.878 -5.287 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.245 -0.128 -4.858 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.954 1.096 -4.900 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.109 0.014 -3.495 1.00 0.65 H new ATOM 112 N VAL A 9 -5.850 2.938 -1.477 1.00 0.16 N ATOM 113 CA VAL A 9 -4.818 3.888 -1.081 1.00 0.14 C ATOM 114 C VAL A 9 -4.033 4.374 -2.286 1.00 0.12 C ATOM 115 O VAL A 9 -3.865 3.654 -3.265 1.00 0.15 O ATOM 116 CB VAL A 9 -3.832 3.301 -0.045 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.427 3.326 1.351 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.424 1.886 -0.427 1.00 0.15 C ATOM 0 H VAL A 9 -5.550 2.254 -2.171 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.343 4.723 -0.617 1.00 0.14 H new ATOM 0 HB VAL A 9 -2.939 3.927 -0.043 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.712 2.907 2.059 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.655 4.354 1.631 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.342 2.734 1.367 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.730 1.494 0.317 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.309 1.251 -0.468 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.940 1.898 -1.404 1.00 0.15 H new ATOM 128 N LEU A 10 -3.575 5.604 -2.208 1.00 0.11 N ATOM 129 CA LEU A 10 -2.791 6.205 -3.268 1.00 0.10 C ATOM 130 C LEU A 10 -1.335 6.313 -2.843 1.00 0.08 C ATOM 131 O LEU A 10 -1.032 6.860 -1.783 1.00 0.10 O ATOM 132 CB LEU A 10 -3.365 7.584 -3.607 1.00 0.12 C ATOM 133 CG LEU A 10 -2.384 8.577 -4.229 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.077 8.189 -5.664 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.931 9.996 -4.155 1.00 0.17 C ATOM 0 H LEU A 10 -3.735 6.217 -1.409 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.838 5.578 -4.158 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.201 7.450 -4.293 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.768 8.023 -2.695 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.455 8.546 -3.660 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.377 8.906 -6.093 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.635 7.193 -5.685 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -2.999 8.189 -6.246 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.216 10.685 -4.604 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.876 10.050 -4.696 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.093 10.269 -3.112 1.00 0.17 H new ATOM 146 N ALA A 11 -0.440 5.777 -3.657 1.00 0.07 N ATOM 147 CA ALA A 11 0.983 5.848 -3.371 1.00 0.08 C ATOM 148 C ALA A 11 1.506 7.253 -3.650 1.00 0.08 C ATOM 149 O ALA A 11 1.519 7.700 -4.796 1.00 0.10 O ATOM 150 CB ALA A 11 1.743 4.819 -4.197 1.00 0.10 C ATOM 0 H ALA A 11 -0.674 5.288 -4.521 1.00 0.07 H new ATOM 0 HA ALA A 11 1.140 5.623 -2.316 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.807 4.885 -3.971 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.382 3.819 -3.955 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.584 5.015 -5.257 1.00 0.10 H new ATOM 156 N LEU A 12 1.914 7.950 -2.596 1.00 0.11 N ATOM 157 CA LEU A 12 2.419 9.314 -2.723 1.00 0.11 C ATOM 158 C LEU A 12 3.880 9.298 -3.129 1.00 0.11 C ATOM 159 O LEU A 12 4.331 10.121 -3.928 1.00 0.11 O ATOM 160 CB LEU A 12 2.295 10.056 -1.391 1.00 0.15 C ATOM 161 CG LEU A 12 0.916 10.005 -0.736 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.981 10.584 0.669 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.101 10.760 -1.583 1.00 0.15 C ATOM 0 H LEU A 12 1.905 7.593 -1.641 1.00 0.11 H new ATOM 0 HA LEU A 12 1.827 9.821 -3.485 1.00 0.11 H new ATOM 0 HB2 LEU A 12 3.024 9.642 -0.695 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.564 11.100 -1.550 1.00 0.15 H new ATOM 0 HG LEU A 12 0.598 8.965 -0.666 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.008 10.542 1.126 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.683 10.005 1.269 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.315 11.621 0.620 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.079 10.715 -1.104 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.208 11.801 -1.680 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.160 10.305 -2.572 1.00 0.15 H new ATOM 174 N TYR A 13 4.621 8.369 -2.554 1.00 0.14 N ATOM 175 CA TYR A 13 6.045 8.279 -2.800 1.00 0.13 C ATOM 176 C TYR A 13 6.354 6.924 -3.413 1.00 0.15 C ATOM 177 O TYR A 13 5.651 5.948 -3.148 1.00 0.21 O ATOM 178 CB TYR A 13 6.833 8.456 -1.493 1.00 0.15 C ATOM 179 CG TYR A 13 6.268 9.504 -0.545 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.865 10.758 -0.994 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.133 9.225 0.809 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.349 11.698 -0.124 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.618 10.162 1.685 1.00 0.25 C ATOM 184 CZ TYR A 13 5.229 11.395 1.214 1.00 0.24 C ATOM 185 OH TYR A 13 4.712 12.329 2.082 1.00 0.28 O ATOM 0 H TYR A 13 4.257 7.665 -1.912 1.00 0.14 H new ATOM 0 HA TYR A 13 6.342 9.073 -3.485 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.869 7.498 -0.974 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.861 8.724 -1.738 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.958 11.001 -2.042 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.436 8.259 1.184 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.041 12.666 -0.491 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.521 9.927 2.735 1.00 0.25 H new ATOM 0 HH TYR A 13 4.694 11.958 2.989 1.00 0.28 H new ATOM 194 N ASP A 14 7.388 6.862 -4.235 1.00 0.15 N ATOM 195 CA ASP A 14 7.767 5.615 -4.865 1.00 0.17 C ATOM 196 C ASP A 14 8.600 4.793 -3.897 1.00 0.15 C ATOM 197 O ASP A 14 9.566 5.285 -3.312 1.00 0.27 O ATOM 198 CB ASP A 14 8.502 5.865 -6.187 1.00 0.24 C ATOM 199 CG ASP A 14 9.694 6.791 -6.059 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.496 8.026 -6.106 1.00 0.97 O ATOM 201 OD2 ASP A 14 10.829 6.299 -5.937 1.00 1.47 O ATOM 0 H ASP A 14 7.976 7.659 -4.479 1.00 0.15 H new ATOM 0 HA ASP A 14 6.869 5.049 -5.111 1.00 0.17 H new ATOM 0 HB2 ASP A 14 8.838 4.910 -6.591 1.00 0.24 H new ATOM 0 HB3 ASP A 14 7.801 6.288 -6.907 1.00 0.24 H new ATOM 205 N TYR A 15 8.210 3.545 -3.715 1.00 0.10 N ATOM 206 CA TYR A 15 8.753 2.735 -2.644 1.00 0.10 C ATOM 207 C TYR A 15 9.365 1.450 -3.174 1.00 0.11 C ATOM 208 O TYR A 15 8.728 0.705 -3.922 1.00 0.18 O ATOM 209 CB TYR A 15 7.653 2.398 -1.635 1.00 0.10 C ATOM 210 CG TYR A 15 8.161 1.702 -0.394 1.00 0.12 C ATOM 211 CD1 TYR A 15 9.076 2.318 0.448 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.710 0.435 -0.060 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.529 1.685 1.589 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.158 -0.205 1.076 1.00 0.17 C ATOM 215 CZ TYR A 15 9.124 0.425 1.875 1.00 0.19 C ATOM 216 OH TYR A 15 9.510 -0.213 3.031 1.00 0.22 O ATOM 0 H TYR A 15 7.519 3.071 -4.296 1.00 0.10 H new ATOM 0 HA TYR A 15 9.539 3.312 -2.156 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.145 3.317 -1.343 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.910 1.764 -2.119 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.439 3.306 0.208 1.00 0.16 H new ATOM 0 HD2 TYR A 15 6.995 -0.060 -0.701 1.00 0.14 H new ATOM 0 HE1 TYR A 15 10.208 2.196 2.255 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.771 -1.176 1.347 1.00 0.17 H new ATOM 0 HH TYR A 15 10.098 -0.965 2.809 1.00 0.22 H new ATOM 225 N GLN A 16 10.597 1.196 -2.777 1.00 0.17 N ATOM 226 CA GLN A 16 11.252 -0.049 -3.110 1.00 0.19 C ATOM 227 C GLN A 16 11.327 -0.934 -1.869 1.00 0.19 C ATOM 228 O GLN A 16 12.005 -0.598 -0.896 1.00 0.24 O ATOM 229 CB GLN A 16 12.653 0.207 -3.680 1.00 0.25 C ATOM 230 CG GLN A 16 13.370 -1.057 -4.139 1.00 0.78 C ATOM 231 CD GLN A 16 12.511 -1.911 -5.053 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.529 -1.752 -6.273 1.00 0.50 O ATOM 233 NE2 GLN A 16 11.748 -2.821 -4.468 1.00 0.45 N ATOM 0 H GLN A 16 11.163 1.838 -2.223 1.00 0.17 H new ATOM 0 HA GLN A 16 10.671 -0.561 -3.877 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.573 0.894 -4.522 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.259 0.702 -2.921 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.287 -0.782 -4.660 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.662 -1.643 -3.267 1.00 0.78 H new ATOM 0 HE21 GLN A 16 11.762 -2.922 -3.453 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.147 -3.421 -5.032 1.00 0.45 H new ATOM 240 N GLU A 17 10.583 -2.037 -1.903 1.00 0.19 N ATOM 241 CA GLU A 17 10.591 -3.020 -0.823 1.00 0.21 C ATOM 242 C GLU A 17 12.016 -3.470 -0.501 1.00 0.29 C ATOM 243 O GLU A 17 12.815 -3.741 -1.401 1.00 0.33 O ATOM 244 CB GLU A 17 9.738 -4.230 -1.223 1.00 0.20 C ATOM 245 CG GLU A 17 10.329 -5.049 -2.361 1.00 0.24 C ATOM 246 CD GLU A 17 9.364 -6.069 -2.930 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.465 -5.677 -3.698 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.487 -7.265 -2.585 1.00 0.48 O ATOM 0 H GLU A 17 9.961 -2.274 -2.676 1.00 0.19 H new ATOM 0 HA GLU A 17 10.172 -2.556 0.070 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.608 -4.874 -0.354 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.746 -3.883 -1.514 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.646 -4.376 -3.157 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.221 -5.563 -2.004 1.00 0.24 H new ATOM 253 N LYS A 18 12.342 -3.514 0.777 1.00 0.35 N ATOM 254 CA LYS A 18 13.647 -4.021 1.204 1.00 0.46 C ATOM 255 C LYS A 18 13.528 -5.456 1.719 1.00 0.44 C ATOM 256 O LYS A 18 14.532 -6.137 1.936 1.00 0.57 O ATOM 257 CB LYS A 18 14.268 -3.109 2.277 1.00 0.58 C ATOM 258 CG LYS A 18 14.027 -3.565 3.703 1.00 1.30 C ATOM 259 CD LYS A 18 14.054 -2.395 4.663 1.00 1.26 C ATOM 260 CE LYS A 18 13.796 -2.839 6.088 1.00 2.20 C ATOM 261 NZ LYS A 18 13.602 -1.677 6.989 1.00 3.04 N ATOM 0 H LYS A 18 11.733 -3.210 1.536 1.00 0.35 H new ATOM 0 HA LYS A 18 14.308 -4.022 0.337 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.343 -3.046 2.105 1.00 0.58 H new ATOM 0 HB3 LYS A 18 13.867 -2.103 2.158 1.00 0.58 H new ATOM 0 HG2 LYS A 18 13.063 -4.070 3.768 1.00 1.30 H new ATOM 0 HG3 LYS A 18 14.788 -4.291 3.989 1.00 1.30 H new ATOM 0 HD2 LYS A 18 15.023 -1.898 4.605 1.00 1.26 H new ATOM 0 HD3 LYS A 18 13.302 -1.663 4.367 1.00 1.26 H new ATOM 0 HE2 LYS A 18 12.912 -3.476 6.118 1.00 2.20 H new ATOM 0 HE3 LYS A 18 14.634 -3.440 6.441 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 13.427 -2.014 7.957 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 14.455 -1.083 6.978 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 12.787 -1.118 6.665 1.00 3.04 H new ATOM 271 N SER A 19 12.299 -5.915 1.898 1.00 0.39 N ATOM 272 CA SER A 19 12.044 -7.253 2.393 1.00 0.40 C ATOM 273 C SER A 19 10.828 -7.836 1.678 1.00 0.36 C ATOM 274 O SER A 19 9.955 -7.087 1.244 1.00 0.29 O ATOM 275 CB SER A 19 11.826 -7.203 3.913 1.00 0.42 C ATOM 276 OG SER A 19 10.654 -6.474 4.247 1.00 0.85 O ATOM 0 H SER A 19 11.457 -5.372 1.705 1.00 0.39 H new ATOM 0 HA SER A 19 12.900 -7.897 2.192 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.749 -8.217 4.304 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.691 -6.742 4.391 1.00 0.42 H new ATOM 0 HG SER A 19 10.892 -5.544 4.442 1.00 0.85 H new ATOM 281 N PRO A 20 10.760 -9.170 1.516 1.00 0.45 N ATOM 282 CA PRO A 20 9.626 -9.838 0.850 1.00 0.48 C ATOM 283 C PRO A 20 8.294 -9.651 1.585 1.00 0.42 C ATOM 284 O PRO A 20 7.251 -10.109 1.121 1.00 0.66 O ATOM 285 CB PRO A 20 10.029 -11.317 0.834 1.00 0.62 C ATOM 286 CG PRO A 20 11.079 -11.452 1.881 1.00 0.63 C ATOM 287 CD PRO A 20 11.797 -10.134 1.923 1.00 0.56 C ATOM 0 HA PRO A 20 9.451 -9.418 -0.141 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.175 -11.959 1.049 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.410 -11.610 -0.144 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.636 -11.686 2.849 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.767 -12.263 1.641 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.180 -9.916 2.920 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.649 -10.118 1.244 1.00 0.56 H new ATOM 292 N ALA A 21 8.338 -8.991 2.735 1.00 0.28 N ATOM 293 CA ALA A 21 7.128 -8.656 3.475 1.00 0.24 C ATOM 294 C ALA A 21 6.631 -7.277 3.062 1.00 0.20 C ATOM 295 O ALA A 21 5.574 -6.826 3.497 1.00 0.28 O ATOM 296 CB ALA A 21 7.387 -8.696 4.971 1.00 0.27 C ATOM 0 H ALA A 21 9.202 -8.676 3.177 1.00 0.28 H new ATOM 0 HA ALA A 21 6.361 -9.394 3.241 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.471 -8.443 5.506 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.710 -9.697 5.258 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.166 -7.977 5.225 1.00 0.27 H new ATOM 302 N GLU A 22 7.417 -6.617 2.229 1.00 0.13 N ATOM 303 CA GLU A 22 7.074 -5.317 1.680 1.00 0.13 C ATOM 304 C GLU A 22 6.691 -5.474 0.218 1.00 0.16 C ATOM 305 O GLU A 22 6.780 -6.576 -0.332 1.00 0.26 O ATOM 306 CB GLU A 22 8.271 -4.370 1.791 1.00 0.15 C ATOM 307 CG GLU A 22 8.596 -3.950 3.207 1.00 0.19 C ATOM 308 CD GLU A 22 10.003 -3.405 3.346 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.409 -2.580 2.503 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.703 -3.778 4.310 1.00 0.47 O ATOM 0 H GLU A 22 8.319 -6.972 1.912 1.00 0.13 H new ATOM 0 HA GLU A 22 6.236 -4.902 2.240 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.146 -4.855 1.357 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.072 -3.479 1.196 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.883 -3.191 3.529 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.474 -4.805 3.872 1.00 0.19 H new ATOM 315 N VAL A 23 6.256 -4.392 -0.413 1.00 0.15 N ATOM 316 CA VAL A 23 6.000 -4.424 -1.851 1.00 0.20 C ATOM 317 C VAL A 23 6.593 -3.202 -2.541 1.00 0.16 C ATOM 318 O VAL A 23 6.726 -2.129 -1.947 1.00 0.19 O ATOM 319 CB VAL A 23 4.489 -4.521 -2.204 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.782 -5.513 -1.321 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.807 -3.170 -2.136 1.00 0.96 C ATOM 0 H VAL A 23 6.075 -3.494 0.036 1.00 0.15 H new ATOM 0 HA VAL A 23 6.485 -5.331 -2.213 1.00 0.20 H new ATOM 0 HB VAL A 23 4.427 -4.874 -3.233 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.728 -5.556 -1.594 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.231 -6.498 -1.448 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.875 -5.204 -0.280 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.753 -3.281 -2.389 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.897 -2.767 -1.127 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.280 -2.488 -2.842 1.00 0.96 H new ATOM 331 N THR A 24 6.989 -3.393 -3.787 1.00 0.17 N ATOM 332 CA THR A 24 7.428 -2.304 -4.640 1.00 0.16 C ATOM 333 C THR A 24 6.216 -1.577 -5.218 1.00 0.13 C ATOM 334 O THR A 24 5.346 -2.198 -5.832 1.00 0.16 O ATOM 335 CB THR A 24 8.303 -2.836 -5.792 1.00 0.23 C ATOM 336 OG1 THR A 24 9.326 -3.694 -5.274 1.00 0.29 O ATOM 337 CG2 THR A 24 8.941 -1.689 -6.561 1.00 0.24 C ATOM 0 H THR A 24 7.015 -4.309 -4.236 1.00 0.17 H new ATOM 0 HA THR A 24 8.018 -1.612 -4.039 1.00 0.16 H new ATOM 0 HB THR A 24 7.665 -3.400 -6.472 1.00 0.23 H new ATOM 0 HG1 THR A 24 8.915 -4.488 -4.874 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.554 -2.089 -7.369 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.161 -1.052 -6.978 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.566 -1.103 -5.888 1.00 0.24 H new ATOM 345 N MET A 25 6.156 -0.269 -5.013 1.00 0.12 N ATOM 346 CA MET A 25 5.045 0.523 -5.519 1.00 0.12 C ATOM 347 C MET A 25 5.559 1.818 -6.132 1.00 0.11 C ATOM 348 O MET A 25 6.503 2.428 -5.626 1.00 0.15 O ATOM 349 CB MET A 25 4.039 0.829 -4.398 1.00 0.12 C ATOM 350 CG MET A 25 4.529 1.867 -3.392 1.00 0.10 C ATOM 351 SD MET A 25 3.388 2.115 -2.020 1.00 0.14 S ATOM 352 CE MET A 25 4.237 3.404 -1.109 1.00 0.15 C ATOM 0 H MET A 25 6.860 0.264 -4.502 1.00 0.12 H new ATOM 0 HA MET A 25 4.535 -0.055 -6.290 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.109 1.181 -4.844 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.808 -0.095 -3.868 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.497 1.555 -3.000 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.683 2.816 -3.905 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.514 4.146 -0.770 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.741 2.968 -0.246 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.972 3.883 -1.756 1.00 0.15 H new ATOM 360 N LYS A 26 4.957 2.217 -7.234 1.00 0.14 N ATOM 361 CA LYS A 26 5.295 3.467 -7.872 1.00 0.18 C ATOM 362 C LYS A 26 4.261 4.516 -7.494 1.00 0.15 C ATOM 363 O LYS A 26 3.065 4.228 -7.470 1.00 0.17 O ATOM 364 CB LYS A 26 5.347 3.278 -9.389 1.00 0.29 C ATOM 365 CG LYS A 26 5.879 4.475 -10.152 1.00 1.03 C ATOM 366 CD LYS A 26 7.381 4.681 -9.954 1.00 0.91 C ATOM 367 CE LYS A 26 8.215 3.555 -10.564 1.00 1.19 C ATOM 368 NZ LYS A 26 8.261 2.332 -9.712 1.00 1.82 N ATOM 0 H LYS A 26 4.226 1.687 -7.707 1.00 0.14 H new ATOM 0 HA LYS A 26 6.277 3.801 -7.536 1.00 0.18 H new ATOM 0 HB2 LYS A 26 5.971 2.413 -9.614 1.00 0.29 H new ATOM 0 HB3 LYS A 26 4.344 3.050 -9.749 1.00 0.29 H new ATOM 0 HG2 LYS A 26 5.671 4.345 -11.214 1.00 1.03 H new ATOM 0 HG3 LYS A 26 5.348 5.371 -9.830 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.676 5.630 -10.402 1.00 0.91 H new ATOM 0 HD3 LYS A 26 7.597 4.751 -8.888 1.00 0.91 H new ATOM 0 HE2 LYS A 26 7.805 3.295 -11.540 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.231 3.913 -10.730 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 9.251 2.057 -9.552 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 7.804 2.528 -8.798 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 7.760 1.557 -10.190 1.00 1.82 H new ATOM 378 N LYS A 27 4.712 5.719 -7.170 1.00 0.16 N ATOM 379 CA LYS A 27 3.796 6.778 -6.777 1.00 0.14 C ATOM 380 C LYS A 27 2.879 7.149 -7.935 1.00 0.13 C ATOM 381 O LYS A 27 3.281 7.120 -9.098 1.00 0.15 O ATOM 382 CB LYS A 27 4.539 8.013 -6.256 1.00 0.17 C ATOM 383 CG LYS A 27 5.067 8.959 -7.324 1.00 0.20 C ATOM 384 CD LYS A 27 6.399 8.498 -7.903 1.00 0.36 C ATOM 385 CE LYS A 27 7.189 9.663 -8.479 1.00 0.94 C ATOM 386 NZ LYS A 27 8.612 9.305 -8.722 1.00 1.04 N ATOM 0 H LYS A 27 5.697 5.984 -7.171 1.00 0.16 H new ATOM 0 HA LYS A 27 3.187 6.397 -5.957 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.868 8.570 -5.602 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.377 7.680 -5.644 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.334 9.041 -8.127 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.185 9.955 -6.897 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.985 8.009 -7.125 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.221 7.757 -8.682 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.731 9.984 -9.415 1.00 0.94 H new ATOM 0 HE3 LYS A 27 7.140 10.509 -7.793 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 9.155 10.166 -8.935 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 9.005 8.849 -7.874 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.672 8.649 -9.527 1.00 1.04 H new ATOM 396 N GLY A 28 1.648 7.489 -7.601 1.00 0.13 N ATOM 397 CA GLY A 28 0.653 7.759 -8.613 1.00 0.15 C ATOM 398 C GLY A 28 -0.255 6.566 -8.836 1.00 0.14 C ATOM 399 O GLY A 28 -1.369 6.705 -9.342 1.00 0.21 O ATOM 0 H GLY A 28 1.318 7.584 -6.641 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.056 8.621 -8.316 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.147 8.021 -9.549 1.00 0.15 H new ATOM 403 N ASP A 29 0.221 5.387 -8.457 1.00 0.13 N ATOM 404 CA ASP A 29 -0.570 4.169 -8.583 1.00 0.14 C ATOM 405 C ASP A 29 -1.612 4.082 -7.475 1.00 0.13 C ATOM 406 O ASP A 29 -1.401 4.579 -6.363 1.00 0.20 O ATOM 407 CB ASP A 29 0.312 2.915 -8.544 1.00 0.18 C ATOM 408 CG ASP A 29 0.914 2.561 -9.890 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.184 2.070 -10.776 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.120 2.822 -10.084 1.00 0.87 O ATOM 0 H ASP A 29 1.150 5.248 -8.060 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.070 4.214 -9.550 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.116 3.067 -7.823 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.281 2.073 -8.187 1.00 0.18 H new ATOM 414 N ILE A 30 -2.737 3.451 -7.787 1.00 0.11 N ATOM 415 CA ILE A 30 -3.791 3.223 -6.807 1.00 0.11 C ATOM 416 C ILE A 30 -3.707 1.788 -6.316 1.00 0.11 C ATOM 417 O ILE A 30 -3.850 0.849 -7.102 1.00 0.18 O ATOM 418 CB ILE A 30 -5.195 3.469 -7.404 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.256 4.834 -8.103 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.268 3.366 -6.325 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.894 6.003 -7.212 1.00 0.30 C ATOM 0 H ILE A 30 -2.943 3.086 -8.717 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.646 3.925 -5.986 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.388 2.696 -8.148 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.582 4.822 -8.959 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.263 4.986 -8.492 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.248 3.543 -6.768 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.244 2.370 -5.882 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.080 4.111 -5.552 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.962 6.930 -7.782 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.583 6.045 -6.368 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.876 5.878 -6.843 1.00 0.30 H new ATOM 432 N LEU A 31 -3.459 1.606 -5.033 1.00 0.11 N ATOM 433 CA LEU A 31 -3.265 0.272 -4.501 1.00 0.11 C ATOM 434 C LEU A 31 -4.516 -0.198 -3.781 1.00 0.12 C ATOM 435 O LEU A 31 -5.329 0.607 -3.321 1.00 0.15 O ATOM 436 CB LEU A 31 -2.087 0.206 -3.526 1.00 0.12 C ATOM 437 CG LEU A 31 -0.936 1.191 -3.756 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.221 0.838 -2.848 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.471 1.186 -5.198 1.00 0.14 C ATOM 0 H LEU A 31 -3.388 2.357 -4.346 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.050 -0.376 -5.351 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.472 0.365 -2.519 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.679 -0.804 -3.556 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.301 2.192 -3.527 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.039 1.539 -3.012 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.102 0.894 -1.808 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.561 -0.174 -3.068 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.346 1.898 -5.319 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.125 0.187 -5.465 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.299 1.469 -5.848 1.00 0.14 H new ATOM 450 N THR A 32 -4.648 -1.504 -3.672 1.00 0.14 N ATOM 451 CA THR A 32 -5.741 -2.096 -2.937 1.00 0.17 C ATOM 452 C THR A 32 -5.378 -2.179 -1.464 1.00 0.14 C ATOM 453 O THR A 32 -4.317 -2.696 -1.116 1.00 0.16 O ATOM 454 CB THR A 32 -6.061 -3.504 -3.467 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.472 -3.428 -4.839 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.148 -4.156 -2.632 1.00 0.28 C ATOM 0 H THR A 32 -4.005 -2.178 -4.088 1.00 0.14 H new ATOM 0 HA THR A 32 -6.623 -1.469 -3.067 1.00 0.17 H new ATOM 0 HB THR A 32 -5.161 -4.114 -3.397 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.673 -4.328 -5.171 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.360 -5.151 -3.023 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.813 -4.236 -1.598 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.053 -3.549 -2.675 1.00 0.28 H new ATOM 464 N LEU A 33 -6.238 -1.654 -0.606 1.00 0.14 N ATOM 465 CA LEU A 33 -5.988 -1.718 0.822 1.00 0.15 C ATOM 466 C LEU A 33 -6.411 -3.073 1.373 1.00 0.16 C ATOM 467 O LEU A 33 -7.520 -3.535 1.124 1.00 0.30 O ATOM 468 CB LEU A 33 -6.703 -0.593 1.579 1.00 0.21 C ATOM 469 CG LEU A 33 -5.776 0.430 2.243 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.553 1.296 3.221 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.616 -0.261 2.946 1.00 0.21 C ATOM 0 H LEU A 33 -7.104 -1.185 -0.870 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.916 -1.587 0.972 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.360 -0.069 0.885 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.338 -1.037 2.346 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.365 1.071 1.463 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.879 2.017 3.684 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.343 1.827 2.689 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.995 0.666 3.993 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.973 0.488 3.409 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.003 -0.932 3.713 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.040 -0.835 2.220 1.00 0.21 H new ATOM 482 N LEU A 34 -5.504 -3.702 2.098 1.00 0.10 N ATOM 483 CA LEU A 34 -5.739 -5.008 2.694 1.00 0.11 C ATOM 484 C LEU A 34 -5.789 -4.902 4.213 1.00 0.13 C ATOM 485 O LEU A 34 -6.394 -5.733 4.890 1.00 0.23 O ATOM 486 CB LEU A 34 -4.619 -5.963 2.274 1.00 0.12 C ATOM 487 CG LEU A 34 -4.529 -6.248 0.769 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.309 -7.098 0.463 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.790 -6.937 0.265 1.00 0.17 C ATOM 0 H LEU A 34 -4.578 -3.321 2.292 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.698 -5.391 2.345 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.667 -5.548 2.606 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.755 -6.909 2.798 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.433 -5.294 0.251 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.260 -7.291 -0.609 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.409 -6.570 0.778 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.381 -8.044 0.999 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.698 -7.127 -0.804 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -5.923 -7.882 0.791 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.652 -6.296 0.447 1.00 0.17 H new ATOM 500 N ASN A 35 -5.126 -3.882 4.741 1.00 0.10 N ATOM 501 CA ASN A 35 -5.099 -3.630 6.174 1.00 0.13 C ATOM 502 C ASN A 35 -4.788 -2.166 6.444 1.00 0.15 C ATOM 503 O ASN A 35 -3.849 -1.614 5.868 1.00 0.16 O ATOM 504 CB ASN A 35 -4.059 -4.529 6.857 1.00 0.15 C ATOM 505 CG ASN A 35 -3.360 -3.858 8.030 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.803 -3.959 9.173 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.280 -3.142 7.752 1.00 0.18 N ATOM 0 H ASN A 35 -4.594 -3.209 4.190 1.00 0.10 H new ATOM 0 HA ASN A 35 -6.081 -3.862 6.586 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.549 -5.438 7.207 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.312 -4.831 6.123 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.787 -2.652 8.498 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.942 -3.081 6.792 1.00 0.18 H new ATOM 513 N SER A 36 -5.581 -1.543 7.304 1.00 0.20 N ATOM 514 CA SER A 36 -5.341 -0.169 7.715 1.00 0.24 C ATOM 515 C SER A 36 -5.454 -0.040 9.228 1.00 0.31 C ATOM 516 O SER A 36 -5.367 1.056 9.782 1.00 0.41 O ATOM 517 CB SER A 36 -6.348 0.756 7.030 1.00 0.29 C ATOM 518 OG SER A 36 -7.669 0.261 7.184 1.00 0.74 O ATOM 0 H SER A 36 -6.401 -1.972 7.733 1.00 0.20 H new ATOM 0 HA SER A 36 -4.332 0.118 7.419 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.278 1.757 7.455 1.00 0.29 H new ATOM 0 HB3 SER A 36 -6.108 0.842 5.970 1.00 0.29 H new ATOM 0 HG SER A 36 -8.251 0.668 6.509 1.00 0.74 H new ATOM 523 N THR A 37 -5.629 -1.173 9.901 1.00 0.30 N ATOM 524 CA THR A 37 -5.842 -1.175 11.339 1.00 0.38 C ATOM 525 C THR A 37 -4.511 -1.161 12.094 1.00 0.38 C ATOM 526 O THR A 37 -4.481 -1.072 13.321 1.00 0.49 O ATOM 527 CB THR A 37 -6.701 -2.384 11.779 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.973 -2.315 13.186 1.00 0.53 O ATOM 529 CG2 THR A 37 -6.008 -3.699 11.458 1.00 0.41 C ATOM 0 H THR A 37 -5.627 -2.098 9.472 1.00 0.30 H new ATOM 0 HA THR A 37 -6.387 -0.264 11.589 1.00 0.38 H new ATOM 0 HB THR A 37 -7.639 -2.344 11.225 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.286 -1.772 13.626 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.637 -4.529 11.779 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.837 -3.768 10.384 1.00 0.41 H new ATOM 0 HG23 THR A 37 -5.053 -3.744 11.981 1.00 0.41 H new ATOM 537 N ASN A 38 -3.414 -1.241 11.353 1.00 0.35 N ATOM 538 CA ASN A 38 -2.087 -1.121 11.942 1.00 0.36 C ATOM 539 C ASN A 38 -1.630 0.327 11.809 1.00 0.41 C ATOM 540 O ASN A 38 -1.866 0.955 10.782 1.00 0.61 O ATOM 541 CB ASN A 38 -1.106 -2.066 11.239 1.00 0.33 C ATOM 542 CG ASN A 38 0.211 -2.214 11.982 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.293 -1.985 13.187 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.244 -2.623 11.269 1.00 0.35 N ATOM 0 H ASN A 38 -3.417 -1.388 10.344 1.00 0.35 H new ATOM 0 HA ASN A 38 -2.119 -1.399 12.995 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.569 -3.047 11.132 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.910 -1.695 10.233 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.150 -2.760 11.716 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.136 -2.803 10.271 1.00 0.35 H new ATOM 550 N LYS A 39 -0.992 0.866 12.837 1.00 0.39 N ATOM 551 CA LYS A 39 -0.707 2.300 12.871 1.00 0.49 C ATOM 552 C LYS A 39 0.548 2.662 12.076 1.00 0.43 C ATOM 553 O LYS A 39 0.844 3.844 11.890 1.00 0.51 O ATOM 554 CB LYS A 39 -0.575 2.803 14.319 1.00 0.64 C ATOM 555 CG LYS A 39 0.770 2.509 14.976 1.00 0.69 C ATOM 556 CD LYS A 39 0.854 3.126 16.363 1.00 0.97 C ATOM 557 CE LYS A 39 2.199 2.857 17.019 1.00 1.29 C ATOM 558 NZ LYS A 39 3.313 3.508 16.285 1.00 1.87 N ATOM 0 H LYS A 39 -0.664 0.344 13.650 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.554 2.796 12.397 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.742 3.880 14.332 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.364 2.351 14.920 1.00 0.64 H new ATOM 0 HG2 LYS A 39 0.915 1.431 15.046 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.575 2.899 14.353 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.692 4.202 16.293 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.057 2.724 16.989 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.181 3.220 18.047 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.373 1.782 17.063 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.087 3.720 16.946 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 3.659 2.869 15.541 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 2.975 4.392 15.853 1.00 1.87 H new ATOM 568 N ASP A 40 1.282 1.661 11.606 1.00 0.36 N ATOM 569 CA ASP A 40 2.518 1.922 10.869 1.00 0.39 C ATOM 570 C ASP A 40 2.571 1.165 9.554 1.00 0.31 C ATOM 571 O ASP A 40 2.612 1.770 8.486 1.00 0.36 O ATOM 572 CB ASP A 40 3.748 1.582 11.711 1.00 0.48 C ATOM 573 CG ASP A 40 4.064 2.659 12.724 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.661 3.683 12.337 1.00 1.92 O ATOM 575 OD2 ASP A 40 3.722 2.483 13.912 1.00 1.37 O ATOM 0 H ASP A 40 1.050 0.674 11.718 1.00 0.36 H new ATOM 0 HA ASP A 40 2.525 2.989 10.645 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.582 0.637 12.228 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.607 1.440 11.055 1.00 0.48 H new ATOM 579 N TRP A 41 2.583 -0.154 9.623 1.00 0.25 N ATOM 580 CA TRP A 41 2.688 -0.960 8.418 1.00 0.20 C ATOM 581 C TRP A 41 1.323 -1.406 7.935 1.00 0.18 C ATOM 582 O TRP A 41 0.636 -2.189 8.590 1.00 0.25 O ATOM 583 CB TRP A 41 3.585 -2.173 8.652 1.00 0.23 C ATOM 584 CG TRP A 41 5.031 -1.815 8.801 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.705 -1.597 9.964 1.00 0.33 C ATOM 586 CD2 TRP A 41 5.976 -1.626 7.742 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.014 -1.281 9.698 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.206 -1.292 8.341 1.00 0.25 C ATOM 589 CE3 TRP A 41 5.906 -1.706 6.347 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.353 -1.038 7.592 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.044 -1.453 5.607 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.254 -1.124 6.231 1.00 0.19 C ATOM 0 H TRP A 41 2.522 -0.687 10.491 1.00 0.25 H new ATOM 0 HA TRP A 41 3.137 -0.337 7.645 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.252 -2.696 9.549 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.473 -2.866 7.819 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.273 -1.663 10.952 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.727 -1.072 10.396 1.00 0.33 H new ATOM 0 HE3 TRP A 41 4.978 -1.961 5.857 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.287 -0.782 8.070 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.000 -1.510 4.529 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.127 -0.934 5.624 1.00 0.19 H new ATOM 602 N TRP A 42 0.932 -0.890 6.789 1.00 0.11 N ATOM 603 CA TRP A 42 -0.316 -1.274 6.167 1.00 0.10 C ATOM 604 C TRP A 42 -0.073 -2.379 5.158 1.00 0.09 C ATOM 605 O TRP A 42 1.054 -2.584 4.717 1.00 0.13 O ATOM 606 CB TRP A 42 -0.959 -0.082 5.469 1.00 0.12 C ATOM 607 CG TRP A 42 -1.544 0.931 6.403 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.595 0.885 7.763 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.160 2.152 6.024 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.201 2.017 8.250 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.554 2.814 7.198 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.406 2.745 4.799 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.182 4.055 7.176 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.032 3.979 4.770 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.410 4.624 5.953 1.00 0.30 C ATOM 0 H TRP A 42 1.467 -0.197 6.266 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.990 -1.632 6.945 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.211 0.406 4.843 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.744 -0.444 4.805 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -1.215 0.077 8.370 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.361 2.228 9.235 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.115 2.254 3.882 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.478 4.550 8.089 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.232 4.452 3.820 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -3.891 5.590 5.899 1.00 0.30 H new ATOM 625 N LYS A 43 -1.130 -3.071 4.780 1.00 0.08 N ATOM 626 CA LYS A 43 -1.013 -4.151 3.820 1.00 0.09 C ATOM 627 C LYS A 43 -1.730 -3.736 2.557 1.00 0.08 C ATOM 628 O LYS A 43 -2.875 -3.294 2.614 1.00 0.08 O ATOM 629 CB LYS A 43 -1.595 -5.460 4.365 1.00 0.11 C ATOM 630 CG LYS A 43 -0.990 -6.698 3.717 1.00 0.16 C ATOM 631 CD LYS A 43 -1.501 -7.981 4.361 1.00 0.20 C ATOM 632 CE LYS A 43 -0.988 -9.220 3.640 1.00 0.25 C ATOM 633 NZ LYS A 43 0.498 -9.317 3.659 1.00 1.07 N ATOM 0 H LYS A 43 -2.077 -2.905 5.122 1.00 0.08 H new ATOM 0 HA LYS A 43 0.041 -4.338 3.615 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.430 -5.503 5.442 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.673 -5.465 4.207 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.229 -6.705 2.654 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.096 -6.657 3.800 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.189 -8.013 5.405 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.591 -7.982 4.354 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.413 -10.109 4.106 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.335 -9.205 2.607 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.779 -10.293 3.881 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.875 -9.051 2.727 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.879 -8.674 4.383 1.00 1.07 H new ATOM 643 N VAL A 44 -1.050 -3.832 1.436 1.00 0.11 N ATOM 644 CA VAL A 44 -1.603 -3.389 0.171 1.00 0.12 C ATOM 645 C VAL A 44 -1.283 -4.374 -0.939 1.00 0.13 C ATOM 646 O VAL A 44 -0.437 -5.260 -0.781 1.00 0.20 O ATOM 647 CB VAL A 44 -1.073 -1.993 -0.226 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.551 -0.933 0.750 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.443 -2.002 -0.305 1.00 0.13 C ATOM 0 H VAL A 44 -0.107 -4.215 1.373 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.683 -3.330 0.305 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.469 -1.748 -1.211 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.164 0.040 0.448 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.641 -0.906 0.753 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.192 -1.172 1.751 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.799 -1.011 -0.586 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.856 -2.274 0.666 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.764 -2.728 -1.052 1.00 0.13 H new ATOM 659 N GLU A 45 -1.977 -4.218 -2.051 1.00 0.16 N ATOM 660 CA GLU A 45 -1.761 -5.043 -3.221 1.00 0.17 C ATOM 661 C GLU A 45 -1.441 -4.166 -4.423 1.00 0.17 C ATOM 662 O GLU A 45 -2.229 -3.290 -4.794 1.00 0.18 O ATOM 663 CB GLU A 45 -3.002 -5.884 -3.506 1.00 0.24 C ATOM 664 CG GLU A 45 -2.874 -6.750 -4.745 1.00 0.36 C ATOM 665 CD GLU A 45 -4.180 -7.410 -5.128 1.00 0.54 C ATOM 666 OE1 GLU A 45 -5.081 -6.706 -5.636 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.309 -8.632 -4.921 1.00 0.63 O ATOM 0 H GLU A 45 -2.707 -3.515 -2.167 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.919 -5.709 -3.032 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.204 -6.522 -2.646 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.861 -5.223 -3.622 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.522 -6.139 -5.576 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.120 -7.518 -4.571 1.00 0.36 H new ATOM 672 N VAL A 46 -0.279 -4.389 -5.019 1.00 0.20 N ATOM 673 CA VAL A 46 0.145 -3.608 -6.168 1.00 0.23 C ATOM 674 C VAL A 46 0.598 -4.535 -7.285 1.00 0.32 C ATOM 675 O VAL A 46 1.549 -5.288 -7.106 1.00 0.39 O ATOM 676 CB VAL A 46 1.294 -2.645 -5.819 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.189 -1.381 -6.647 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.324 -2.317 -4.335 1.00 0.25 C ATOM 0 H VAL A 46 0.386 -5.104 -4.725 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.711 -3.015 -6.490 1.00 0.23 H new ATOM 0 HB VAL A 46 2.232 -3.146 -6.058 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.008 -0.709 -6.390 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.246 -1.634 -7.706 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.238 -0.890 -6.442 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.149 -1.635 -4.130 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.384 -1.846 -4.047 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.461 -3.234 -3.762 1.00 0.25 H new ATOM 688 N ASN A 47 -0.098 -4.458 -8.417 1.00 0.46 N ATOM 689 CA ASN A 47 0.103 -5.329 -9.593 1.00 0.62 C ATOM 690 C ASN A 47 -0.016 -6.825 -9.256 1.00 0.56 C ATOM 691 O ASN A 47 -0.991 -7.466 -9.646 1.00 0.64 O ATOM 692 CB ASN A 47 1.399 -5.004 -10.395 1.00 0.79 C ATOM 693 CG ASN A 47 2.727 -5.337 -9.718 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.191 -6.477 -9.750 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.379 -4.333 -9.152 1.00 0.84 N ATOM 0 H ASN A 47 -0.840 -3.772 -8.554 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.724 -5.096 -10.263 1.00 0.62 H new ATOM 0 HB2 ASN A 47 1.356 -5.541 -11.343 1.00 0.79 H new ATOM 0 HB3 ASN A 47 1.395 -3.940 -10.631 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.292 -4.493 -8.727 1.00 0.84 H new ATOM 0 HD22 ASN A 47 2.968 -3.399 -9.141 1.00 0.84 H new ATOM 701 N ASP A 48 0.949 -7.375 -8.534 1.00 0.53 N ATOM 702 CA ASP A 48 0.927 -8.780 -8.151 1.00 0.55 C ATOM 703 C ASP A 48 1.666 -8.963 -6.823 1.00 0.54 C ATOM 704 O ASP A 48 1.888 -10.077 -6.352 1.00 0.72 O ATOM 705 CB ASP A 48 1.558 -9.641 -9.255 1.00 0.68 C ATOM 706 CG ASP A 48 1.490 -11.125 -8.958 1.00 1.24 C ATOM 707 OD1 ASP A 48 0.369 -11.652 -8.794 1.00 1.63 O ATOM 708 OD2 ASP A 48 2.554 -11.773 -8.881 1.00 2.13 O ATOM 0 H ASP A 48 1.765 -6.864 -8.198 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.106 -9.103 -8.021 1.00 0.55 H new ATOM 0 HB2 ASP A 48 1.051 -9.441 -10.199 1.00 0.68 H new ATOM 0 HB3 ASP A 48 2.600 -9.349 -9.385 1.00 0.68 H new ATOM 712 N ARG A 49 2.002 -7.846 -6.199 1.00 0.43 N ATOM 713 CA ARG A 49 2.761 -7.860 -4.958 1.00 0.48 C ATOM 714 C ARG A 49 1.845 -7.492 -3.796 1.00 0.34 C ATOM 715 O ARG A 49 1.412 -6.344 -3.674 1.00 0.31 O ATOM 716 CB ARG A 49 3.951 -6.885 -5.027 1.00 0.65 C ATOM 717 CG ARG A 49 5.028 -7.278 -6.036 1.00 1.12 C ATOM 718 CD ARG A 49 6.256 -6.371 -5.968 1.00 1.33 C ATOM 719 NE ARG A 49 7.149 -6.589 -7.108 1.00 1.21 N ATOM 720 CZ ARG A 49 8.366 -7.123 -7.016 1.00 1.15 C ATOM 721 NH1 ARG A 49 8.896 -7.385 -5.827 1.00 1.54 N ATOM 722 NH2 ARG A 49 9.068 -7.359 -8.115 1.00 1.51 N ATOM 0 H ARG A 49 1.760 -6.913 -6.533 1.00 0.43 H new ATOM 0 HA ARG A 49 3.158 -8.863 -4.804 1.00 0.48 H new ATOM 0 HB2 ARG A 49 3.578 -5.892 -5.279 1.00 0.65 H new ATOM 0 HB3 ARG A 49 4.405 -6.813 -4.038 1.00 0.65 H new ATOM 0 HG2 ARG A 49 5.332 -8.309 -5.854 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.609 -7.242 -7.042 1.00 1.12 H new ATOM 0 HD2 ARG A 49 5.939 -5.328 -5.947 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.797 -6.558 -5.040 1.00 1.33 H new ATOM 0 HE ARG A 49 6.818 -6.314 -8.033 1.00 1.21 H new ATOM 0 HH11 ARG A 49 8.371 -7.177 -4.978 1.00 1.54 H new ATOM 0 HH12 ARG A 49 9.828 -7.794 -5.763 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.676 -7.132 -9.029 1.00 1.51 H new ATOM 0 HH22 ARG A 49 10.000 -7.768 -8.047 1.00 1.51 H new ATOM 733 N GLN A 50 1.522 -8.478 -2.968 1.00 0.32 N ATOM 734 CA GLN A 50 0.683 -8.254 -1.798 1.00 0.28 C ATOM 735 C GLN A 50 1.556 -8.272 -0.549 1.00 0.29 C ATOM 736 O GLN A 50 2.137 -9.303 -0.204 1.00 0.61 O ATOM 737 CB GLN A 50 -0.407 -9.335 -1.693 1.00 0.45 C ATOM 738 CG GLN A 50 -1.032 -9.734 -3.028 1.00 0.79 C ATOM 739 CD GLN A 50 -2.067 -10.836 -2.882 1.00 1.58 C ATOM 740 OE1 GLN A 50 -1.739 -12.021 -2.889 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.330 -10.456 -2.788 1.00 1.90 N ATOM 0 H GLN A 50 1.830 -9.443 -3.086 1.00 0.32 H new ATOM 0 HA GLN A 50 0.192 -7.286 -1.893 1.00 0.28 H new ATOM 0 HB2 GLN A 50 0.022 -10.222 -1.227 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.194 -8.976 -1.030 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.499 -8.860 -3.482 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -0.247 -10.065 -3.708 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.565 -9.463 -2.785 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.069 -11.155 -2.718 1.00 1.90 H new ATOM 748 N GLY A 51 1.656 -7.138 0.124 1.00 0.16 N ATOM 749 CA GLY A 51 2.588 -7.015 1.226 1.00 0.14 C ATOM 750 C GLY A 51 2.371 -5.755 2.030 1.00 0.13 C ATOM 751 O GLY A 51 1.276 -5.200 2.029 1.00 0.18 O ATOM 0 H GLY A 51 1.109 -6.300 -0.072 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.488 -7.881 1.880 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.607 -7.024 0.839 1.00 0.14 H new ATOM 755 N PHE A 52 3.415 -5.297 2.704 1.00 0.09 N ATOM 756 CA PHE A 52 3.313 -4.144 3.584 1.00 0.09 C ATOM 757 C PHE A 52 3.982 -2.901 2.999 1.00 0.10 C ATOM 758 O PHE A 52 4.913 -2.991 2.185 1.00 0.13 O ATOM 759 CB PHE A 52 3.930 -4.459 4.950 1.00 0.11 C ATOM 760 CG PHE A 52 3.061 -5.313 5.830 1.00 0.15 C ATOM 761 CD1 PHE A 52 3.146 -6.691 5.764 1.00 0.30 C ATOM 762 CD2 PHE A 52 2.159 -4.743 6.715 1.00 0.27 C ATOM 763 CE1 PHE A 52 2.351 -7.490 6.558 1.00 0.34 C ATOM 764 CE2 PHE A 52 1.357 -5.537 7.512 1.00 0.32 C ATOM 765 CZ PHE A 52 1.455 -6.866 7.482 1.00 0.30 C ATOM 0 H PHE A 52 4.347 -5.709 2.657 1.00 0.09 H new ATOM 0 HA PHE A 52 2.251 -3.928 3.696 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.884 -4.964 4.799 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.143 -3.523 5.466 1.00 0.11 H new ATOM 0 HD1 PHE A 52 3.846 -7.149 5.080 1.00 0.30 H new ATOM 0 HD2 PHE A 52 2.082 -3.668 6.782 1.00 0.27 H new ATOM 0 HE1 PHE A 52 2.404 -8.566 6.484 1.00 0.34 H new ATOM 0 HE2 PHE A 52 0.638 -5.073 8.171 1.00 0.32 H new ATOM 0 HZ PHE A 52 0.861 -7.469 8.152 1.00 0.30 H new ATOM 774 N VAL A 53 3.466 -1.748 3.421 1.00 0.09 N ATOM 775 CA VAL A 53 4.051 -0.442 3.120 1.00 0.10 C ATOM 776 C VAL A 53 3.941 0.459 4.348 1.00 0.09 C ATOM 777 O VAL A 53 3.157 0.173 5.256 1.00 0.12 O ATOM 778 CB VAL A 53 3.343 0.271 1.942 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.534 -0.489 0.650 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.862 0.473 2.233 1.00 0.13 C ATOM 0 H VAL A 53 2.620 -1.693 3.988 1.00 0.09 H new ATOM 0 HA VAL A 53 5.090 -0.618 2.841 1.00 0.10 H new ATOM 0 HB VAL A 53 3.803 1.253 1.827 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.026 0.035 -0.159 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.598 -0.561 0.424 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.116 -1.491 0.752 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.391 0.976 1.389 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.387 -0.495 2.390 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.747 1.083 3.129 1.00 0.13 H new ATOM 790 N PRO A 54 4.719 1.554 4.410 1.00 0.11 N ATOM 791 CA PRO A 54 4.582 2.538 5.476 1.00 0.11 C ATOM 792 C PRO A 54 3.335 3.398 5.291 1.00 0.12 C ATOM 793 O PRO A 54 3.089 3.928 4.204 1.00 0.12 O ATOM 794 CB PRO A 54 5.844 3.397 5.384 1.00 0.12 C ATOM 795 CG PRO A 54 6.669 2.836 4.264 1.00 0.28 C ATOM 796 CD PRO A 54 5.786 1.910 3.465 1.00 0.18 C ATOM 0 HA PRO A 54 4.473 2.059 6.449 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.589 4.439 5.192 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.398 3.372 6.322 1.00 0.12 H new ATOM 0 HG2 PRO A 54 7.053 3.637 3.633 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.532 2.298 4.657 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.388 2.401 2.577 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.331 1.030 3.125 1.00 0.18 H new ATOM 801 N ALA A 55 2.559 3.535 6.357 1.00 0.13 N ATOM 802 CA ALA A 55 1.322 4.313 6.334 1.00 0.16 C ATOM 803 C ALA A 55 1.575 5.773 5.976 1.00 0.17 C ATOM 804 O ALA A 55 0.670 6.480 5.540 1.00 0.30 O ATOM 805 CB ALA A 55 0.632 4.225 7.684 1.00 0.20 C ATOM 0 H ALA A 55 2.766 3.112 7.262 1.00 0.13 H new ATOM 0 HA ALA A 55 0.679 3.890 5.562 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.289 4.807 7.660 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.398 3.184 7.906 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.292 4.621 8.456 1.00 0.20 H new ATOM 811 N ALA A 56 2.810 6.219 6.161 1.00 0.12 N ATOM 812 CA ALA A 56 3.179 7.599 5.878 1.00 0.13 C ATOM 813 C ALA A 56 3.636 7.768 4.431 1.00 0.14 C ATOM 814 O ALA A 56 4.100 8.840 4.039 1.00 0.27 O ATOM 815 CB ALA A 56 4.273 8.040 6.830 1.00 0.14 C ATOM 0 H ALA A 56 3.576 5.642 6.507 1.00 0.12 H new ATOM 0 HA ALA A 56 2.299 8.225 6.022 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.547 9.073 6.616 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.914 7.965 7.856 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.146 7.399 6.703 1.00 0.14 H new ATOM 821 N TYR A 57 3.514 6.707 3.647 1.00 0.10 N ATOM 822 CA TYR A 57 3.916 6.740 2.241 1.00 0.11 C ATOM 823 C TYR A 57 2.702 6.661 1.329 1.00 0.11 C ATOM 824 O TYR A 57 2.749 7.084 0.171 1.00 0.16 O ATOM 825 CB TYR A 57 4.877 5.590 1.921 1.00 0.12 C ATOM 826 CG TYR A 57 6.311 5.846 2.333 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.609 6.527 3.504 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.367 5.402 1.548 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.913 6.760 3.883 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.676 5.628 1.923 1.00 0.26 C ATOM 831 CZ TYR A 57 8.944 6.308 3.090 1.00 0.31 C ATOM 832 OH TYR A 57 10.248 6.532 3.469 1.00 0.39 O ATOM 0 H TYR A 57 3.140 5.810 3.957 1.00 0.10 H new ATOM 0 HA TYR A 57 4.428 7.686 2.066 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.524 4.687 2.419 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.848 5.395 0.849 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.804 6.881 4.130 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.161 4.872 0.630 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.125 7.294 4.797 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.487 5.273 1.304 1.00 0.26 H new ATOM 0 HH TYR A 57 10.853 6.148 2.801 1.00 0.39 H new ATOM 841 N VAL A 58 1.624 6.106 1.853 1.00 0.10 N ATOM 842 CA VAL A 58 0.389 5.979 1.101 1.00 0.09 C ATOM 843 C VAL A 58 -0.695 6.860 1.710 1.00 0.12 C ATOM 844 O VAL A 58 -0.669 7.159 2.904 1.00 0.18 O ATOM 845 CB VAL A 58 -0.084 4.514 1.048 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.931 3.663 0.307 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.310 3.966 2.446 1.00 0.18 C ATOM 0 H VAL A 58 1.579 5.734 2.802 1.00 0.10 H new ATOM 0 HA VAL A 58 0.583 6.309 0.080 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.033 4.480 0.512 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.586 2.630 0.276 1.00 0.14 H new ATOM 0 HG12 VAL A 58 1.047 4.038 -0.710 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.890 3.710 0.822 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.643 2.930 2.381 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.622 4.013 3.010 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.071 4.561 2.952 1.00 0.18 H new ATOM 857 N LYS A 59 -1.631 7.283 0.884 1.00 0.10 N ATOM 858 CA LYS A 59 -2.694 8.163 1.331 1.00 0.14 C ATOM 859 C LYS A 59 -4.036 7.473 1.193 1.00 0.13 C ATOM 860 O LYS A 59 -4.255 6.706 0.255 1.00 0.13 O ATOM 861 CB LYS A 59 -2.697 9.458 0.516 1.00 0.20 C ATOM 862 CG LYS A 59 -3.785 10.438 0.923 1.00 0.26 C ATOM 863 CD LYS A 59 -3.879 11.603 -0.047 1.00 0.72 C ATOM 864 CE LYS A 59 -4.967 12.582 0.359 1.00 0.75 C ATOM 865 NZ LYS A 59 -6.305 11.938 0.441 1.00 1.40 N ATOM 0 H LYS A 59 -1.678 7.031 -0.103 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.520 8.406 2.379 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.727 9.944 0.620 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.819 9.212 -0.539 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.744 9.921 0.966 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.581 10.814 1.925 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.921 12.120 -0.089 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.083 11.227 -1.050 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.717 13.019 1.326 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.004 13.400 -0.361 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -7.002 12.520 -0.066 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -6.263 10.993 0.009 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -6.587 11.850 1.438 1.00 1.40 H new ATOM 875 N LYS A 60 -4.924 7.738 2.132 1.00 0.19 N ATOM 876 CA LYS A 60 -6.276 7.215 2.066 1.00 0.26 C ATOM 877 C LYS A 60 -7.042 7.872 0.925 1.00 0.30 C ATOM 878 O LYS A 60 -7.202 9.088 0.891 1.00 0.43 O ATOM 879 CB LYS A 60 -7.023 7.459 3.386 1.00 0.37 C ATOM 880 CG LYS A 60 -6.439 6.742 4.596 1.00 0.58 C ATOM 881 CD LYS A 60 -6.719 5.238 4.595 1.00 0.38 C ATOM 882 CE LYS A 60 -8.205 4.916 4.522 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.730 4.987 3.140 1.00 1.32 N ATOM 0 H LYS A 60 -4.733 8.314 2.952 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.211 6.141 1.890 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.034 8.530 3.587 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.060 7.147 3.263 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.362 6.905 4.622 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -6.850 7.182 5.505 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.210 4.779 3.748 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.299 4.794 5.498 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.378 3.917 4.923 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.756 5.612 5.154 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -9.688 4.584 3.111 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.763 5.980 2.832 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -8.108 4.448 2.504 1.00 1.32 H new ATOM 893 N LEU A 61 -7.500 7.061 -0.014 1.00 0.26 N ATOM 894 CA LEU A 61 -8.399 7.533 -1.057 1.00 0.31 C ATOM 895 C LEU A 61 -9.841 7.296 -0.617 1.00 0.43 C ATOM 896 O LEU A 61 -10.723 7.001 -1.425 1.00 0.60 O ATOM 897 CB LEU A 61 -8.112 6.810 -2.374 1.00 0.29 C ATOM 898 CG LEU A 61 -6.783 7.159 -3.058 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.486 6.141 -4.141 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.830 8.555 -3.660 1.00 0.35 C ATOM 0 H LEU A 61 -7.264 6.071 -0.076 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.243 8.600 -1.218 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.131 5.736 -2.187 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -8.923 7.027 -3.069 1.00 0.29 H new ATOM 0 HG LEU A 61 -5.992 7.138 -2.308 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.542 6.390 -4.626 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.415 5.148 -3.697 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.287 6.152 -4.880 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.876 8.777 -4.138 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.628 8.605 -4.401 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.020 9.285 -2.873 1.00 0.35 H new ATOM 911 N ASP A 62 -10.060 7.452 0.681 1.00 0.49 N ATOM 912 CA ASP A 62 -11.343 7.169 1.303 1.00 0.64 C ATOM 913 C ASP A 62 -11.642 8.225 2.350 1.00 0.71 C ATOM 914 O ASP A 62 -12.467 9.119 2.079 1.00 1.41 O ATOM 915 CB ASP A 62 -11.315 5.781 1.944 1.00 0.72 C ATOM 916 CG ASP A 62 -12.560 5.461 2.747 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.670 5.508 2.185 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.423 5.135 3.945 1.00 1.11 O ATOM 919 OXT ASP A 62 -11.000 8.190 3.420 1.00 1.24 O ATOM 0 H ASP A 62 -9.348 7.780 1.334 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.126 7.188 0.545 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.194 5.031 1.163 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.444 5.707 2.595 1.00 0.72 H new TER 923 ASP A 62