USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=16 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 36 SER OG : rot 60:sc= 0.215 USER MOD Set 1.2: A 60 LYS NZ :NH3+ 138:sc= -0.316 (180deg=-1.38) USER MOD Set 2.1: A 16 GLN : amide:sc= -0.635 K(o=0.88,f=-0.63) USER MOD Set 2.2: A 24 THR OG1 : rot 180:sc= 0.132 USER MOD Set 2.3: A 26 LYS NZ :NH3+ 167:sc= 1.38 (180deg=0.969) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -173:sc= -0.0398 (180deg=-0.206) USER MOD Single : A 4 THR OG1 : rot -55:sc= 0.129 USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= 1.33 (180deg=1.12) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 65:sc= -1.39 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -57:sc= 1.28 USER MOD Single : A 25 MET CE :methyl -173:sc= -10.7! (180deg=-11!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -179:sc= 0.296 USER MOD Single : A 35 ASN : amide:sc= -1.13 K(o=-1.1,f=-13!) USER MOD Single : A 37 THR OG1 : rot -44:sc= 0.275 USER MOD Single : A 38 ASN : amide:sc= 0.339 K(o=0.34,f=-8.1!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= -0.282 (180deg=-0.339) USER MOD Single : A 47 ASN : amide:sc= -2.27 X(o=-2.3,f=-2.7) USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-0.51,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.493 -5.658 1.138 1.00 6.61 N ATOM 2 CA MET A 1 18.314 -6.544 1.041 1.00 6.45 C ATOM 3 C MET A 1 17.135 -5.915 1.775 1.00 5.72 C ATOM 4 O MET A 1 16.534 -6.531 2.660 1.00 6.03 O ATOM 5 CB MET A 1 18.638 -7.913 1.648 1.00 7.39 C ATOM 6 CG MET A 1 19.873 -8.567 1.048 1.00 7.93 C ATOM 7 SD MET A 1 19.766 -8.750 -0.743 1.00 8.97 S ATOM 8 CE MET A 1 21.370 -9.467 -1.095 1.00 9.50 C ATOM 0 H1 MET A 1 20.257 -6.031 0.539 1.00 6.61 H new ATOM 0 H2 MET A 1 19.237 -4.703 0.817 1.00 6.61 H new ATOM 0 H3 MET A 1 19.816 -5.617 2.126 1.00 6.61 H new ATOM 0 HA MET A 1 18.052 -6.676 -0.009 1.00 6.45 H new ATOM 0 HB2 MET A 1 18.782 -7.800 2.722 1.00 7.39 H new ATOM 0 HB3 MET A 1 17.783 -8.574 1.509 1.00 7.39 H new ATOM 0 HG2 MET A 1 20.751 -7.971 1.296 1.00 7.93 H new ATOM 0 HG3 MET A 1 20.016 -9.548 1.501 1.00 7.93 H new ATOM 0 HE1 MET A 1 21.463 -9.642 -2.167 1.00 9.50 H new ATOM 0 HE2 MET A 1 22.154 -8.783 -0.770 1.00 9.50 H new ATOM 0 HE3 MET A 1 21.470 -10.413 -0.563 1.00 9.50 H new ATOM 18 N ASP A 2 16.808 -4.676 1.414 1.00 5.02 N ATOM 19 CA ASP A 2 15.757 -3.933 2.102 1.00 4.47 C ATOM 20 C ASP A 2 14.648 -3.550 1.125 1.00 3.57 C ATOM 21 O ASP A 2 14.823 -2.644 0.305 1.00 3.73 O ATOM 22 CB ASP A 2 16.319 -2.662 2.764 1.00 5.07 C ATOM 23 CG ASP A 2 17.675 -2.888 3.404 1.00 5.46 C ATOM 24 OD1 ASP A 2 17.725 -3.396 4.540 1.00 5.85 O ATOM 25 OD2 ASP A 2 18.702 -2.574 2.760 1.00 5.73 O ATOM 0 H ASP A 2 17.255 -4.167 0.651 1.00 5.02 H new ATOM 0 HA ASP A 2 15.348 -4.580 2.878 1.00 4.47 H new ATOM 0 HB2 ASP A 2 16.401 -1.873 2.016 1.00 5.07 H new ATOM 0 HB3 ASP A 2 15.618 -2.311 3.521 1.00 5.07 H new ATOM 29 N GLU A 3 13.510 -4.232 1.211 1.00 3.15 N ATOM 30 CA GLU A 3 12.381 -3.969 0.315 1.00 2.82 C ATOM 31 C GLU A 3 11.584 -2.732 0.746 1.00 2.56 C ATOM 32 O GLU A 3 10.493 -2.482 0.238 1.00 2.98 O ATOM 33 CB GLU A 3 11.457 -5.192 0.249 1.00 3.39 C ATOM 34 CG GLU A 3 11.945 -6.292 -0.685 1.00 3.90 C ATOM 35 CD GLU A 3 13.281 -6.879 -0.286 1.00 4.43 C ATOM 36 OE1 GLU A 3 13.301 -7.848 0.499 1.00 4.85 O ATOM 37 OE2 GLU A 3 14.324 -6.366 -0.750 1.00 4.86 O ATOM 0 H GLU A 3 13.342 -4.973 1.892 1.00 3.15 H new ATOM 0 HA GLU A 3 12.791 -3.771 -0.675 1.00 2.82 H new ATOM 0 HB2 GLU A 3 11.346 -5.605 1.252 1.00 3.39 H new ATOM 0 HB3 GLU A 3 10.467 -4.869 -0.074 1.00 3.39 H new ATOM 0 HG2 GLU A 3 11.202 -7.089 -0.713 1.00 3.90 H new ATOM 0 HG3 GLU A 3 12.021 -5.891 -1.696 1.00 3.90 H new ATOM 42 N THR A 4 12.128 -1.948 1.663 1.00 2.30 N ATOM 43 CA THR A 4 11.459 -0.726 2.091 1.00 2.03 C ATOM 44 C THR A 4 12.333 0.500 1.793 1.00 2.04 C ATOM 45 O THR A 4 12.171 1.572 2.381 1.00 2.25 O ATOM 46 CB THR A 4 11.049 -0.778 3.592 1.00 2.19 C ATOM 47 OG1 THR A 4 10.060 0.220 3.869 1.00 2.73 O ATOM 48 CG2 THR A 4 12.237 -0.573 4.528 1.00 2.37 C ATOM 0 H THR A 4 13.020 -2.131 2.122 1.00 2.30 H new ATOM 0 HA THR A 4 10.537 -0.638 1.517 1.00 2.03 H new ATOM 0 HB THR A 4 10.645 -1.774 3.773 1.00 2.19 H new ATOM 0 HG1 THR A 4 10.396 1.099 3.594 1.00 2.73 H new ATOM 0 HG21 THR A 4 11.897 -0.618 5.563 1.00 2.37 H new ATOM 0 HG22 THR A 4 12.976 -1.355 4.354 1.00 2.37 H new ATOM 0 HG23 THR A 4 12.687 0.401 4.336 1.00 2.37 H new ATOM 56 N GLY A 5 13.230 0.343 0.826 1.00 2.08 N ATOM 57 CA GLY A 5 14.114 1.426 0.443 1.00 2.26 C ATOM 58 C GLY A 5 13.726 2.010 -0.900 1.00 1.65 C ATOM 59 O GLY A 5 14.547 2.090 -1.816 1.00 1.89 O ATOM 0 H GLY A 5 13.360 -0.520 0.298 1.00 2.08 H new ATOM 0 HA2 GLY A 5 14.085 2.207 1.203 1.00 2.26 H new ATOM 0 HA3 GLY A 5 15.140 1.062 0.400 1.00 2.26 H new ATOM 63 N LYS A 6 12.465 2.407 -1.013 1.00 1.20 N ATOM 64 CA LYS A 6 11.914 2.929 -2.258 1.00 0.93 C ATOM 65 C LYS A 6 10.938 4.050 -1.903 1.00 0.84 C ATOM 66 O LYS A 6 10.965 4.554 -0.779 1.00 1.37 O ATOM 67 CB LYS A 6 11.182 1.813 -3.047 1.00 1.17 C ATOM 68 CG LYS A 6 11.919 0.464 -3.122 1.00 1.47 C ATOM 69 CD LYS A 6 11.036 -0.630 -3.714 1.00 1.53 C ATOM 70 CE LYS A 6 11.573 -2.021 -3.392 1.00 2.09 C ATOM 71 NZ LYS A 6 10.619 -3.100 -3.779 1.00 2.44 N ATOM 0 H LYS A 6 11.795 2.376 -0.244 1.00 1.20 H new ATOM 0 HA LYS A 6 12.717 3.306 -2.891 1.00 0.93 H new ATOM 0 HB2 LYS A 6 10.206 1.649 -2.590 1.00 1.17 H new ATOM 0 HB3 LYS A 6 11.003 2.167 -4.062 1.00 1.17 H new ATOM 0 HG2 LYS A 6 12.818 0.574 -3.729 1.00 1.47 H new ATOM 0 HG3 LYS A 6 12.242 0.170 -2.123 1.00 1.47 H new ATOM 0 HD2 LYS A 6 10.023 -0.531 -3.324 1.00 1.53 H new ATOM 0 HD3 LYS A 6 10.975 -0.504 -4.795 1.00 1.53 H new ATOM 0 HE2 LYS A 6 12.519 -2.172 -3.912 1.00 2.09 H new ATOM 0 HE3 LYS A 6 11.782 -2.089 -2.324 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 11.143 -3.983 -3.947 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 9.931 -3.246 -3.013 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 10.117 -2.825 -4.647 1.00 2.44 H new ATOM 81 N GLU A 7 10.091 4.442 -2.844 1.00 0.56 N ATOM 82 CA GLU A 7 9.067 5.444 -2.565 1.00 0.49 C ATOM 83 C GLU A 7 8.040 4.867 -1.591 1.00 0.37 C ATOM 84 O GLU A 7 7.333 3.915 -1.918 1.00 0.49 O ATOM 85 CB GLU A 7 8.382 5.902 -3.859 1.00 0.62 C ATOM 86 CG GLU A 7 7.296 6.945 -3.631 1.00 1.05 C ATOM 87 CD GLU A 7 6.643 7.432 -4.910 1.00 1.82 C ATOM 88 OE1 GLU A 7 6.354 6.589 -5.788 1.00 2.28 O ATOM 89 OE2 GLU A 7 6.431 8.654 -5.058 1.00 2.52 O ATOM 0 H GLU A 7 10.090 4.086 -3.800 1.00 0.56 H new ATOM 0 HA GLU A 7 9.541 6.315 -2.113 1.00 0.49 H new ATOM 0 HB2 GLU A 7 9.133 6.312 -4.534 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.945 5.036 -4.357 1.00 0.62 H new ATOM 0 HG2 GLU A 7 6.530 6.523 -2.980 1.00 1.05 H new ATOM 0 HG3 GLU A 7 7.727 7.797 -3.106 1.00 1.05 H new ATOM 94 N LEU A 8 7.978 5.428 -0.392 1.00 0.29 N ATOM 95 CA LEU A 8 7.128 4.878 0.654 1.00 0.21 C ATOM 96 C LEU A 8 5.820 5.639 0.804 1.00 0.19 C ATOM 97 O LEU A 8 5.670 6.764 0.318 1.00 0.25 O ATOM 98 CB LEU A 8 7.871 4.866 1.986 1.00 0.23 C ATOM 99 CG LEU A 8 9.122 3.992 2.009 1.00 0.28 C ATOM 100 CD1 LEU A 8 9.849 4.111 3.337 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.769 2.544 1.727 1.00 0.28 C ATOM 0 H LEU A 8 8.503 6.259 -0.120 1.00 0.29 H new ATOM 0 HA LEU A 8 6.881 3.859 0.357 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.153 5.888 2.239 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.189 4.522 2.764 1.00 0.23 H new ATOM 0 HG LEU A 8 9.791 4.346 1.224 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.736 3.478 3.324 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.146 5.147 3.498 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.188 3.794 4.143 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.675 1.938 1.748 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.074 2.184 2.486 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.304 2.468 0.744 1.00 0.28 H new ATOM 112 N VAL A 9 4.890 5.004 1.494 1.00 0.14 N ATOM 113 CA VAL A 9 3.572 5.566 1.766 1.00 0.13 C ATOM 114 C VAL A 9 3.125 5.222 3.176 1.00 0.12 C ATOM 115 O VAL A 9 3.655 4.304 3.802 1.00 0.14 O ATOM 116 CB VAL A 9 2.490 5.061 0.786 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.478 5.871 -0.488 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.685 3.592 0.466 1.00 0.18 C ATOM 0 H VAL A 9 5.027 4.073 1.887 1.00 0.14 H new ATOM 0 HA VAL A 9 3.677 6.644 1.643 1.00 0.13 H new ATOM 0 HB VAL A 9 1.526 5.185 1.280 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.705 5.489 -1.155 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.271 6.915 -0.253 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.449 5.795 -0.977 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.909 3.264 -0.226 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.664 3.446 0.009 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.623 3.008 1.384 1.00 0.18 H new ATOM 128 N LEU A 10 2.144 5.960 3.659 1.00 0.13 N ATOM 129 CA LEU A 10 1.590 5.741 4.985 1.00 0.14 C ATOM 130 C LEU A 10 0.206 5.133 4.869 1.00 0.12 C ATOM 131 O LEU A 10 -0.549 5.494 3.967 1.00 0.14 O ATOM 132 CB LEU A 10 1.491 7.068 5.746 1.00 0.19 C ATOM 133 CG LEU A 10 0.859 6.976 7.137 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.834 6.380 8.140 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.376 8.345 7.589 1.00 0.59 C ATOM 0 H LEU A 10 1.708 6.727 3.146 1.00 0.13 H new ATOM 0 HA LEU A 10 2.248 5.062 5.528 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.492 7.486 5.846 1.00 0.19 H new ATOM 0 HB3 LEU A 10 0.911 7.770 5.147 1.00 0.19 H new ATOM 0 HG LEU A 10 -0.003 6.311 7.081 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.360 6.326 9.120 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.119 5.378 7.819 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.723 7.008 8.201 1.00 0.57 H new ATOM 0 HD21 LEU A 10 -0.071 8.264 8.580 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.220 9.034 7.627 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.367 8.719 6.885 1.00 0.59 H new ATOM 146 N ALA A 11 -0.120 4.207 5.756 1.00 0.13 N ATOM 147 CA ALA A 11 -1.465 3.663 5.807 1.00 0.13 C ATOM 148 C ALA A 11 -2.363 4.553 6.659 1.00 0.12 C ATOM 149 O ALA A 11 -2.216 4.609 7.884 1.00 0.15 O ATOM 150 CB ALA A 11 -1.458 2.245 6.360 1.00 0.16 C ATOM 0 H ALA A 11 0.524 3.819 6.446 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.857 3.632 4.790 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.477 1.860 6.388 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.847 1.608 5.720 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -1.044 2.250 7.368 1.00 0.16 H new ATOM 156 N LEU A 12 -3.269 5.263 6.002 1.00 0.12 N ATOM 157 CA LEU A 12 -4.173 6.185 6.673 1.00 0.14 C ATOM 158 C LEU A 12 -5.224 5.451 7.497 1.00 0.15 C ATOM 159 O LEU A 12 -5.597 5.903 8.580 1.00 0.21 O ATOM 160 CB LEU A 12 -4.869 7.083 5.647 1.00 0.17 C ATOM 161 CG LEU A 12 -4.021 8.216 5.061 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.833 7.680 4.295 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.871 9.097 4.158 1.00 0.56 C ATOM 0 H LEU A 12 -3.398 5.216 4.991 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.573 6.792 7.351 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.221 6.458 4.826 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.750 7.521 6.116 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.643 8.812 5.892 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.254 8.511 3.893 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.206 7.090 4.963 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.182 7.052 3.476 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.256 9.898 3.748 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.277 8.498 3.343 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.690 9.527 4.735 1.00 0.56 H new ATOM 174 N TYR A 13 -5.708 4.327 6.990 1.00 0.13 N ATOM 175 CA TYR A 13 -6.783 3.603 7.656 1.00 0.14 C ATOM 176 C TYR A 13 -6.475 2.114 7.691 1.00 0.16 C ATOM 177 O TYR A 13 -5.527 1.648 7.059 1.00 0.20 O ATOM 178 CB TYR A 13 -8.123 3.820 6.933 1.00 0.15 C ATOM 179 CG TYR A 13 -8.345 5.232 6.432 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.782 6.242 7.279 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.112 5.548 5.102 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.977 7.529 6.811 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.303 6.827 4.627 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.734 7.816 5.484 1.00 0.20 C ATOM 185 OH TYR A 13 -8.922 9.094 5.013 1.00 0.25 O ATOM 0 H TYR A 13 -5.377 3.898 6.126 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.861 3.987 8.673 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.180 3.135 6.087 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.934 3.557 7.612 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.972 6.019 8.319 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.774 4.777 4.426 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.318 8.305 7.481 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.116 7.053 3.588 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.705 9.126 4.058 1.00 0.25 H new ATOM 194 N ASP A 14 -7.275 1.380 8.444 1.00 0.17 N ATOM 195 CA ASP A 14 -7.194 -0.067 8.464 1.00 0.21 C ATOM 196 C ASP A 14 -7.926 -0.628 7.262 1.00 0.22 C ATOM 197 O ASP A 14 -9.100 -0.327 7.038 1.00 0.38 O ATOM 198 CB ASP A 14 -7.806 -0.624 9.743 1.00 0.30 C ATOM 199 CG ASP A 14 -7.807 -2.136 9.771 1.00 1.23 C ATOM 200 OD1 ASP A 14 -6.792 -2.723 10.193 1.00 1.92 O ATOM 201 OD2 ASP A 14 -8.825 -2.747 9.386 1.00 1.78 O ATOM 0 H ASP A 14 -7.994 1.768 9.054 1.00 0.17 H new ATOM 0 HA ASP A 14 -6.145 -0.360 8.428 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -7.250 -0.248 10.602 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.829 -0.261 9.841 1.00 0.30 H new ATOM 205 N TYR A 15 -7.232 -1.437 6.494 1.00 0.22 N ATOM 206 CA TYR A 15 -7.797 -2.010 5.287 1.00 0.20 C ATOM 207 C TYR A 15 -7.582 -3.516 5.254 1.00 0.22 C ATOM 208 O TYR A 15 -6.523 -4.010 5.641 1.00 0.29 O ATOM 209 CB TYR A 15 -7.174 -1.369 4.045 1.00 0.23 C ATOM 210 CG TYR A 15 -7.644 -2.002 2.758 1.00 0.20 C ATOM 211 CD1 TYR A 15 -8.959 -1.865 2.328 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.767 -2.724 1.963 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.383 -2.434 1.143 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.183 -3.294 0.779 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.525 -3.186 0.405 1.00 0.29 C ATOM 216 OH TYR A 15 -8.913 -3.717 -0.804 1.00 0.37 O ATOM 0 H TYR A 15 -6.269 -1.716 6.683 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.868 -1.809 5.288 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.416 -0.306 4.031 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.089 -1.448 4.107 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.660 -1.305 2.930 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.740 -2.842 2.277 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.397 -2.281 0.803 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.480 -3.818 0.148 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.095 -2.991 -1.437 1.00 0.37 H new ATOM 225 N GLN A 16 -8.586 -4.237 4.783 1.00 0.21 N ATOM 226 CA GLN A 16 -8.515 -5.670 4.655 1.00 0.27 C ATOM 227 C GLN A 16 -8.568 -6.049 3.185 1.00 0.25 C ATOM 228 O GLN A 16 -9.323 -5.457 2.416 1.00 0.27 O ATOM 229 CB GLN A 16 -9.679 -6.313 5.405 1.00 0.40 C ATOM 230 CG GLN A 16 -9.450 -6.487 6.902 1.00 0.73 C ATOM 231 CD GLN A 16 -8.327 -7.455 7.230 1.00 0.69 C ATOM 232 OE1 GLN A 16 -7.628 -7.290 8.228 1.00 1.44 O ATOM 233 NE2 GLN A 16 -8.163 -8.486 6.413 1.00 1.35 N ATOM 0 H GLN A 16 -9.474 -3.836 4.479 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.579 -6.028 5.084 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -10.571 -5.705 5.255 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -9.882 -7.290 4.966 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -9.224 -5.516 7.343 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -10.371 -6.840 7.365 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -8.763 -8.589 5.595 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.437 -9.177 6.603 1.00 1.35 H new ATOM 240 N GLU A 17 -7.752 -7.015 2.800 1.00 0.24 N ATOM 241 CA GLU A 17 -7.706 -7.472 1.417 1.00 0.25 C ATOM 242 C GLU A 17 -9.071 -8.008 0.975 1.00 0.30 C ATOM 243 O GLU A 17 -9.737 -8.743 1.712 1.00 0.36 O ATOM 244 CB GLU A 17 -6.623 -8.545 1.257 1.00 0.28 C ATOM 245 CG GLU A 17 -6.825 -9.754 2.157 1.00 0.35 C ATOM 246 CD GLU A 17 -5.757 -10.810 1.971 1.00 0.73 C ATOM 247 OE1 GLU A 17 -5.925 -11.679 1.092 1.00 0.86 O ATOM 248 OE2 GLU A 17 -4.752 -10.786 2.714 1.00 1.23 O ATOM 0 H GLU A 17 -7.110 -7.501 3.426 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.457 -6.625 0.777 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.602 -8.875 0.218 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.650 -8.102 1.471 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.831 -9.429 3.198 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.802 -10.193 1.954 1.00 0.35 H new ATOM 253 N LYS A 18 -9.493 -7.629 -0.224 1.00 0.41 N ATOM 254 CA LYS A 18 -10.801 -8.027 -0.728 1.00 0.51 C ATOM 255 C LYS A 18 -10.666 -9.317 -1.528 1.00 0.55 C ATOM 256 O LYS A 18 -11.473 -10.235 -1.392 1.00 0.68 O ATOM 257 CB LYS A 18 -11.424 -6.907 -1.574 1.00 0.64 C ATOM 258 CG LYS A 18 -11.592 -5.600 -0.801 1.00 0.96 C ATOM 259 CD LYS A 18 -12.259 -4.500 -1.620 1.00 1.03 C ATOM 260 CE LYS A 18 -12.190 -3.172 -0.881 1.00 1.00 C ATOM 261 NZ LYS A 18 -12.969 -2.102 -1.553 1.00 1.48 N ATOM 0 H LYS A 18 -8.951 -7.048 -0.864 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.470 -8.207 0.113 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -10.798 -6.728 -2.448 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.397 -7.234 -1.940 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.185 -5.788 0.094 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.614 -5.254 -0.468 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -11.767 -4.410 -2.589 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.299 -4.762 -1.814 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -12.564 -3.306 0.134 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.149 -2.860 -0.798 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.888 -1.220 -1.009 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -12.597 -1.952 -2.513 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -13.969 -2.384 -1.609 1.00 1.48 H new ATOM 271 N SER A 19 -9.633 -9.377 -2.349 1.00 0.60 N ATOM 272 CA SER A 19 -9.267 -10.591 -3.047 1.00 0.70 C ATOM 273 C SER A 19 -7.753 -10.785 -2.920 1.00 0.63 C ATOM 274 O SER A 19 -7.069 -9.890 -2.424 1.00 0.52 O ATOM 275 CB SER A 19 -9.715 -10.519 -4.515 1.00 0.85 C ATOM 276 OG SER A 19 -9.179 -9.386 -5.182 1.00 1.32 O ATOM 0 H SER A 19 -9.025 -8.583 -2.549 1.00 0.60 H new ATOM 0 HA SER A 19 -9.770 -11.451 -2.605 1.00 0.70 H new ATOM 0 HB2 SER A 19 -9.403 -11.426 -5.034 1.00 0.85 H new ATOM 0 HB3 SER A 19 -10.804 -10.484 -4.560 1.00 0.85 H new ATOM 0 HG SER A 19 -9.441 -8.571 -4.705 1.00 1.32 H new ATOM 281 N PRO A 20 -7.205 -11.946 -3.334 1.00 0.75 N ATOM 282 CA PRO A 20 -5.760 -12.228 -3.236 1.00 0.76 C ATOM 283 C PRO A 20 -4.885 -11.202 -3.966 1.00 0.63 C ATOM 284 O PRO A 20 -3.665 -11.172 -3.780 1.00 0.67 O ATOM 285 CB PRO A 20 -5.628 -13.604 -3.893 1.00 0.95 C ATOM 286 CG PRO A 20 -6.965 -14.223 -3.716 1.00 1.06 C ATOM 287 CD PRO A 20 -7.930 -13.095 -3.907 1.00 0.94 C ATOM 0 HA PRO A 20 -5.417 -12.187 -2.202 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -5.366 -13.518 -4.947 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -4.848 -14.199 -3.418 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -7.134 -15.017 -4.443 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -7.068 -14.670 -2.727 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -8.168 -12.940 -4.959 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.873 -13.277 -3.391 1.00 0.94 H new ATOM 292 N ALA A 21 -5.500 -10.375 -4.806 1.00 0.54 N ATOM 293 CA ALA A 21 -4.780 -9.310 -5.491 1.00 0.43 C ATOM 294 C ALA A 21 -4.517 -8.144 -4.546 1.00 0.29 C ATOM 295 O ALA A 21 -3.583 -7.367 -4.743 1.00 0.25 O ATOM 296 CB ALA A 21 -5.552 -8.840 -6.715 1.00 0.47 C ATOM 0 H ALA A 21 -6.494 -10.423 -5.028 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.820 -9.707 -5.822 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.997 -8.044 -7.212 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.685 -9.674 -7.404 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.528 -8.464 -6.407 1.00 0.47 H new ATOM 302 N GLU A 22 -5.340 -8.036 -3.514 1.00 0.28 N ATOM 303 CA GLU A 22 -5.184 -6.987 -2.514 1.00 0.22 C ATOM 304 C GLU A 22 -4.392 -7.511 -1.321 1.00 0.20 C ATOM 305 O GLU A 22 -4.306 -8.722 -1.099 1.00 0.25 O ATOM 306 CB GLU A 22 -6.545 -6.453 -2.028 1.00 0.26 C ATOM 307 CG GLU A 22 -7.306 -5.616 -3.053 1.00 0.35 C ATOM 308 CD GLU A 22 -7.983 -6.447 -4.122 1.00 0.92 C ATOM 309 OE1 GLU A 22 -8.942 -7.175 -3.789 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.575 -6.367 -5.297 1.00 1.28 O ATOM 0 H GLU A 22 -6.126 -8.664 -3.346 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.644 -6.166 -2.986 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -7.168 -7.298 -1.735 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.385 -5.850 -1.134 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -8.058 -5.018 -2.537 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.615 -4.919 -3.528 1.00 0.35 H new ATOM 315 N VAL A 23 -3.809 -6.596 -0.563 1.00 0.16 N ATOM 316 CA VAL A 23 -3.131 -6.945 0.677 1.00 0.17 C ATOM 317 C VAL A 23 -3.747 -6.192 1.844 1.00 0.16 C ATOM 318 O VAL A 23 -4.378 -5.150 1.663 1.00 0.21 O ATOM 319 CB VAL A 23 -1.611 -6.655 0.639 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.875 -7.708 -0.168 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.329 -5.266 0.085 1.00 0.20 C ATOM 0 H VAL A 23 -3.791 -5.601 -0.786 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.260 -8.020 0.803 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.244 -6.692 1.665 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.191 -7.480 -0.178 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.032 -8.688 0.283 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.254 -7.714 -1.190 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.253 -5.091 0.071 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.722 -5.192 -0.929 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.809 -4.518 0.716 1.00 0.20 H new ATOM 331 N THR A 24 -3.570 -6.731 3.033 1.00 0.18 N ATOM 332 CA THR A 24 -4.107 -6.126 4.235 1.00 0.20 C ATOM 333 C THR A 24 -3.092 -5.178 4.870 1.00 0.25 C ATOM 334 O THR A 24 -1.921 -5.518 5.029 1.00 0.36 O ATOM 335 CB THR A 24 -4.518 -7.212 5.244 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.566 -8.016 4.682 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.982 -6.602 6.556 1.00 0.29 C ATOM 0 H THR A 24 -3.053 -7.596 3.193 1.00 0.18 H new ATOM 0 HA THR A 24 -4.989 -5.549 3.957 1.00 0.20 H new ATOM 0 HB THR A 24 -3.647 -7.833 5.453 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.827 -8.709 5.324 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.265 -7.396 7.247 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.173 -6.015 6.990 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.841 -5.957 6.373 1.00 0.29 H new ATOM 345 N MET A 25 -3.551 -3.987 5.224 1.00 0.24 N ATOM 346 CA MET A 25 -2.698 -3.000 5.871 1.00 0.28 C ATOM 347 C MET A 25 -3.390 -2.445 7.108 1.00 0.21 C ATOM 348 O MET A 25 -4.616 -2.488 7.214 1.00 0.28 O ATOM 349 CB MET A 25 -2.357 -1.849 4.919 1.00 0.37 C ATOM 350 CG MET A 25 -3.567 -1.047 4.463 1.00 0.38 C ATOM 351 SD MET A 25 -3.115 0.511 3.677 1.00 0.60 S ATOM 352 CE MET A 25 -1.872 -0.029 2.508 1.00 1.10 C ATOM 0 H MET A 25 -4.512 -3.680 5.074 1.00 0.24 H new ATOM 0 HA MET A 25 -1.771 -3.497 6.158 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.654 -1.178 5.413 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.850 -2.253 4.043 1.00 0.37 H new ATOM 0 HG2 MET A 25 -4.152 -1.645 3.764 1.00 0.38 H new ATOM 0 HG3 MET A 25 -4.207 -0.844 5.321 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.413 0.840 2.038 1.00 1.10 H new ATOM 0 HE2 MET A 25 -1.108 -0.605 3.030 1.00 1.10 H new ATOM 0 HE3 MET A 25 -2.337 -0.651 1.744 1.00 1.10 H new ATOM 360 N LYS A 26 -2.603 -1.925 8.036 1.00 0.24 N ATOM 361 CA LYS A 26 -3.150 -1.322 9.247 1.00 0.24 C ATOM 362 C LYS A 26 -2.600 0.087 9.423 1.00 0.14 C ATOM 363 O LYS A 26 -1.464 0.366 9.033 1.00 0.17 O ATOM 364 CB LYS A 26 -2.857 -2.165 10.504 1.00 0.42 C ATOM 365 CG LYS A 26 -3.838 -3.312 10.739 1.00 0.72 C ATOM 366 CD LYS A 26 -3.630 -4.470 9.774 1.00 0.82 C ATOM 367 CE LYS A 26 -4.683 -5.556 9.968 1.00 1.86 C ATOM 368 NZ LYS A 26 -6.033 -5.120 9.521 1.00 2.97 N ATOM 0 H LYS A 26 -1.585 -1.907 7.977 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.233 -1.281 9.129 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.850 -2.575 10.425 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -2.867 -1.511 11.376 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -3.730 -3.673 11.762 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -4.857 -2.939 10.638 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -3.670 -4.102 8.749 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -2.637 -4.894 9.922 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -4.389 -6.447 9.413 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -4.724 -5.835 11.021 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -6.663 -5.945 9.464 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -6.420 -4.436 10.202 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -5.961 -4.673 8.584 1.00 2.97 H new ATOM 378 N LYS A 27 -3.422 0.958 9.993 1.00 0.17 N ATOM 379 CA LYS A 27 -3.058 2.354 10.238 1.00 0.21 C ATOM 380 C LYS A 27 -1.692 2.476 10.908 1.00 0.18 C ATOM 381 O LYS A 27 -1.426 1.842 11.929 1.00 0.24 O ATOM 382 CB LYS A 27 -4.135 3.007 11.120 1.00 0.34 C ATOM 383 CG LYS A 27 -3.708 4.302 11.804 1.00 0.76 C ATOM 384 CD LYS A 27 -3.607 5.460 10.828 1.00 1.95 C ATOM 385 CE LYS A 27 -3.194 6.738 11.537 1.00 2.75 C ATOM 386 NZ LYS A 27 -3.317 7.929 10.658 1.00 3.98 N ATOM 0 H LYS A 27 -4.365 0.719 10.301 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.996 2.865 9.277 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -5.012 3.210 10.506 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.439 2.293 11.885 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.424 4.551 12.587 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.744 4.153 12.290 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.882 5.222 10.050 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.567 5.608 10.334 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.813 6.877 12.423 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.163 6.645 11.879 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -3.025 8.779 11.182 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -2.707 7.810 9.824 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -4.305 8.034 10.352 1.00 3.98 H new ATOM 396 N GLY A 28 -0.832 3.292 10.318 1.00 0.21 N ATOM 397 CA GLY A 28 0.469 3.546 10.901 1.00 0.26 C ATOM 398 C GLY A 28 1.538 2.605 10.391 1.00 0.25 C ATOM 399 O GLY A 28 2.618 2.509 10.975 1.00 0.40 O ATOM 0 H GLY A 28 -1.012 3.784 9.443 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.764 4.573 10.685 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.400 3.455 11.985 1.00 0.26 H new ATOM 403 N ASP A 29 1.247 1.902 9.305 1.00 0.23 N ATOM 404 CA ASP A 29 2.222 1.008 8.703 1.00 0.24 C ATOM 405 C ASP A 29 2.885 1.701 7.527 1.00 0.20 C ATOM 406 O ASP A 29 2.246 2.494 6.828 1.00 0.20 O ATOM 407 CB ASP A 29 1.569 -0.291 8.225 1.00 0.29 C ATOM 408 CG ASP A 29 2.456 -1.498 8.471 1.00 0.66 C ATOM 409 OD1 ASP A 29 3.447 -1.677 7.734 1.00 1.39 O ATOM 410 OD2 ASP A 29 2.173 -2.271 9.413 1.00 1.08 O ATOM 0 H ASP A 29 0.347 1.934 8.826 1.00 0.23 H new ATOM 0 HA ASP A 29 2.965 0.757 9.460 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.618 -0.429 8.739 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.347 -0.215 7.160 1.00 0.29 H new ATOM 414 N ILE A 30 4.157 1.422 7.322 1.00 0.22 N ATOM 415 CA ILE A 30 4.891 2.014 6.221 1.00 0.20 C ATOM 416 C ILE A 30 4.883 1.068 5.027 1.00 0.21 C ATOM 417 O ILE A 30 5.492 -0.006 5.049 1.00 0.28 O ATOM 418 CB ILE A 30 6.349 2.379 6.619 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.398 3.654 7.486 1.00 0.31 C ATOM 420 CG2 ILE A 30 7.218 2.563 5.379 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.605 3.582 8.777 1.00 0.28 C ATOM 0 H ILE A 30 4.704 0.788 7.904 1.00 0.22 H new ATOM 0 HA ILE A 30 4.392 2.944 5.950 1.00 0.20 H new ATOM 0 HB ILE A 30 6.740 1.550 7.209 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.438 3.871 7.728 1.00 0.31 H new ATOM 0 HG13 ILE A 30 6.027 4.491 6.895 1.00 0.31 H new ATOM 0 HG21 ILE A 30 8.234 2.818 5.681 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.232 1.637 4.804 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.810 3.366 4.765 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.701 4.524 9.316 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.555 3.400 8.549 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.988 2.770 9.395 1.00 0.28 H new ATOM 432 N LEU A 31 4.153 1.467 4.002 1.00 0.18 N ATOM 433 CA LEU A 31 4.028 0.682 2.787 1.00 0.25 C ATOM 434 C LEU A 31 5.042 1.144 1.762 1.00 0.17 C ATOM 435 O LEU A 31 5.426 2.313 1.739 1.00 0.17 O ATOM 436 CB LEU A 31 2.621 0.821 2.196 1.00 0.40 C ATOM 437 CG LEU A 31 1.537 -0.099 2.761 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.747 -1.518 2.278 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.498 -0.051 4.281 1.00 0.38 C ATOM 0 H LEU A 31 3.631 2.343 3.988 1.00 0.18 H new ATOM 0 HA LEU A 31 4.209 -0.363 3.039 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.296 1.852 2.334 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.686 0.648 1.122 1.00 0.40 H new ATOM 0 HG LEU A 31 0.574 0.258 2.397 1.00 0.30 H new ATOM 0 HD11 LEU A 31 0.968 -2.161 2.688 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.701 -1.542 1.189 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.723 -1.874 2.608 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.716 -0.717 4.646 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.461 -0.369 4.680 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.289 0.968 4.608 1.00 0.38 H new ATOM 450 N THR A 32 5.476 0.227 0.930 1.00 0.18 N ATOM 451 CA THR A 32 6.341 0.556 -0.184 1.00 0.17 C ATOM 452 C THR A 32 5.510 0.674 -1.460 1.00 0.15 C ATOM 453 O THR A 32 4.722 -0.211 -1.768 1.00 0.23 O ATOM 454 CB THR A 32 7.419 -0.527 -0.373 1.00 0.24 C ATOM 455 OG1 THR A 32 8.136 -0.742 0.852 1.00 0.37 O ATOM 456 CG2 THR A 32 8.399 -0.135 -1.460 1.00 0.27 C ATOM 0 H THR A 32 5.243 -0.763 1.003 1.00 0.18 H new ATOM 0 HA THR A 32 6.832 1.506 0.026 1.00 0.17 H new ATOM 0 HB THR A 32 6.914 -1.447 -0.666 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.827 -1.423 0.712 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.150 -0.917 -1.573 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.865 -0.006 -2.402 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.888 0.801 -1.189 1.00 0.27 H new ATOM 464 N LEU A 33 5.658 1.767 -2.191 1.00 0.15 N ATOM 465 CA LEU A 33 4.902 1.941 -3.425 1.00 0.17 C ATOM 466 C LEU A 33 5.589 1.252 -4.589 1.00 0.18 C ATOM 467 O LEU A 33 6.780 1.455 -4.847 1.00 0.26 O ATOM 468 CB LEU A 33 4.683 3.417 -3.754 1.00 0.22 C ATOM 469 CG LEU A 33 3.280 3.948 -3.455 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.172 5.406 -3.850 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.215 3.129 -4.171 1.00 0.23 C ATOM 0 H LEU A 33 6.284 2.538 -1.958 1.00 0.15 H new ATOM 0 HA LEU A 33 3.928 1.479 -3.265 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.406 4.009 -3.193 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.896 3.573 -4.812 1.00 0.22 H new ATOM 0 HG LEU A 33 3.111 3.858 -2.382 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.168 5.769 -3.631 1.00 0.23 H new ATOM 0 HD12 LEU A 33 3.900 5.990 -3.287 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.371 5.510 -4.917 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.229 3.531 -3.938 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.382 3.177 -5.247 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.271 2.092 -3.841 1.00 0.23 H new ATOM 482 N LEU A 34 4.825 0.430 -5.281 1.00 0.17 N ATOM 483 CA LEU A 34 5.318 -0.297 -6.436 1.00 0.18 C ATOM 484 C LEU A 34 4.823 0.369 -7.710 1.00 0.21 C ATOM 485 O LEU A 34 5.550 0.473 -8.702 1.00 0.27 O ATOM 486 CB LEU A 34 4.833 -1.747 -6.374 1.00 0.18 C ATOM 487 CG LEU A 34 5.111 -2.465 -5.056 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.531 -3.867 -5.079 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.605 -2.507 -4.769 1.00 0.20 C ATOM 0 H LEU A 34 3.846 0.247 -5.060 1.00 0.17 H new ATOM 0 HA LEU A 34 6.408 -0.288 -6.434 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.759 -1.763 -6.560 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.305 -2.307 -7.182 1.00 0.18 H new ATOM 0 HG LEU A 34 4.627 -1.907 -4.255 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.740 -4.363 -4.131 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.453 -3.812 -5.231 1.00 0.20 H new ATOM 0 HD13 LEU A 34 4.983 -4.435 -5.892 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.780 -3.023 -3.825 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.115 -3.038 -5.573 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.992 -1.490 -4.703 1.00 0.20 H new ATOM 500 N ASN A 35 3.578 0.829 -7.661 1.00 0.24 N ATOM 501 CA ASN A 35 2.948 1.511 -8.785 1.00 0.27 C ATOM 502 C ASN A 35 1.771 2.330 -8.278 1.00 0.22 C ATOM 503 O ASN A 35 0.882 1.797 -7.611 1.00 0.25 O ATOM 504 CB ASN A 35 2.468 0.495 -9.824 1.00 0.35 C ATOM 505 CG ASN A 35 2.006 1.136 -11.120 1.00 0.41 C ATOM 506 OD1 ASN A 35 1.523 2.270 -11.143 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.160 0.407 -12.210 1.00 0.82 N ATOM 0 H ASN A 35 2.977 0.740 -6.841 1.00 0.24 H new ATOM 0 HA ASN A 35 3.676 2.170 -9.258 1.00 0.27 H new ATOM 0 HB2 ASN A 35 3.277 -0.203 -10.040 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.649 -0.087 -9.402 1.00 0.35 H new ATOM 0 HD21 ASN A 35 1.875 0.778 -13.116 1.00 0.82 H new ATOM 0 HD22 ASN A 35 2.564 -0.527 -12.146 1.00 0.82 H new ATOM 513 N SER A 36 1.769 3.616 -8.581 1.00 0.23 N ATOM 514 CA SER A 36 0.709 4.495 -8.119 1.00 0.22 C ATOM 515 C SER A 36 0.184 5.376 -9.250 1.00 0.26 C ATOM 516 O SER A 36 -0.289 6.489 -9.017 1.00 0.31 O ATOM 517 CB SER A 36 1.210 5.346 -6.952 1.00 0.29 C ATOM 518 OG SER A 36 2.453 5.962 -7.248 1.00 0.64 O ATOM 0 H SER A 36 2.487 4.074 -9.143 1.00 0.23 H new ATOM 0 HA SER A 36 -0.122 3.879 -7.775 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.471 6.112 -6.717 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.315 4.721 -6.065 1.00 0.29 H new ATOM 0 HG SER A 36 2.353 6.540 -8.033 1.00 0.64 H new ATOM 523 N THR A 37 0.241 4.865 -10.476 1.00 0.28 N ATOM 524 CA THR A 37 -0.256 5.612 -11.627 1.00 0.35 C ATOM 525 C THR A 37 -1.782 5.556 -11.693 1.00 0.30 C ATOM 526 O THR A 37 -2.404 6.223 -12.524 1.00 0.36 O ATOM 527 CB THR A 37 0.336 5.092 -12.957 1.00 0.44 C ATOM 528 OG1 THR A 37 0.045 6.013 -14.018 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.224 3.725 -13.320 1.00 0.46 C ATOM 0 H THR A 37 0.623 3.945 -10.697 1.00 0.28 H new ATOM 0 HA THR A 37 0.065 6.645 -11.493 1.00 0.35 H new ATOM 0 HB THR A 37 1.414 5.002 -12.824 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.888 6.304 -13.952 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.214 3.390 -14.260 1.00 0.46 H new ATOM 0 HG22 THR A 37 0.019 3.012 -12.532 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.307 3.792 -13.428 1.00 0.46 H new ATOM 537 N ASN A 38 -2.378 4.753 -10.821 1.00 0.25 N ATOM 538 CA ASN A 38 -3.826 4.633 -10.757 1.00 0.25 C ATOM 539 C ASN A 38 -4.365 5.687 -9.807 1.00 0.27 C ATOM 540 O ASN A 38 -3.611 6.283 -9.038 1.00 0.39 O ATOM 541 CB ASN A 38 -4.224 3.236 -10.272 1.00 0.30 C ATOM 542 CG ASN A 38 -5.611 2.806 -10.724 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.504 3.626 -10.905 1.00 0.34 O ATOM 544 ND2 ASN A 38 -5.799 1.507 -10.902 1.00 0.32 N ATOM 0 H ASN A 38 -1.878 4.174 -10.147 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.247 4.783 -11.751 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.493 2.513 -10.634 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -4.183 3.213 -9.183 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -6.711 1.160 -11.199 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.032 0.854 -10.742 1.00 0.32 H new ATOM 550 N LYS A 39 -5.654 5.921 -9.861 1.00 0.26 N ATOM 551 CA LYS A 39 -6.262 6.924 -9.010 1.00 0.32 C ATOM 552 C LYS A 39 -6.981 6.278 -7.833 1.00 0.29 C ATOM 553 O LYS A 39 -7.127 6.894 -6.781 1.00 0.38 O ATOM 554 CB LYS A 39 -7.231 7.787 -9.815 1.00 0.47 C ATOM 555 CG LYS A 39 -6.644 8.301 -11.119 1.00 1.09 C ATOM 556 CD LYS A 39 -7.714 8.885 -12.028 1.00 1.58 C ATOM 557 CE LYS A 39 -7.153 9.203 -13.403 1.00 2.48 C ATOM 558 NZ LYS A 39 -8.206 9.661 -14.346 1.00 3.29 N ATOM 0 H LYS A 39 -6.302 5.435 -10.481 1.00 0.26 H new ATOM 0 HA LYS A 39 -5.469 7.560 -8.616 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -8.127 7.206 -10.033 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -7.541 8.636 -9.206 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -5.894 9.062 -10.905 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -6.134 7.487 -11.634 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -8.539 8.179 -12.123 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -8.121 9.792 -11.580 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -6.388 9.974 -13.312 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -6.665 8.317 -13.808 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -7.778 9.867 -15.271 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -8.923 8.916 -14.454 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -8.655 10.522 -13.973 1.00 3.29 H new ATOM 568 N ASP A 40 -7.419 5.031 -7.994 1.00 0.25 N ATOM 569 CA ASP A 40 -8.184 4.371 -6.946 1.00 0.26 C ATOM 570 C ASP A 40 -7.407 3.236 -6.288 1.00 0.19 C ATOM 571 O ASP A 40 -7.614 2.948 -5.113 1.00 0.21 O ATOM 572 CB ASP A 40 -9.507 3.833 -7.490 1.00 0.33 C ATOM 573 CG ASP A 40 -10.557 4.912 -7.670 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.537 5.605 -8.709 1.00 1.47 O ATOM 575 OD2 ASP A 40 -11.414 5.063 -6.769 1.00 1.08 O ATOM 0 H ASP A 40 -7.259 4.467 -8.828 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.383 5.128 -6.187 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.328 3.345 -8.448 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.890 3.071 -6.811 1.00 0.33 H new ATOM 579 N TRP A 41 -6.508 2.596 -7.030 1.00 0.15 N ATOM 580 CA TRP A 41 -5.791 1.438 -6.501 1.00 0.13 C ATOM 581 C TRP A 41 -4.293 1.587 -6.693 1.00 0.12 C ATOM 582 O TRP A 41 -3.821 1.757 -7.811 1.00 0.15 O ATOM 583 CB TRP A 41 -6.263 0.152 -7.180 1.00 0.16 C ATOM 584 CG TRP A 41 -7.704 -0.176 -6.927 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.771 0.166 -7.704 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.232 -0.908 -5.814 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.931 -0.328 -7.154 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.626 -0.982 -5.989 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.661 -1.509 -4.690 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.455 -1.636 -5.079 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.486 -2.153 -3.788 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.870 -2.215 -3.988 1.00 0.26 C ATOM 0 H TRP A 41 -6.260 2.854 -7.985 1.00 0.15 H new ATOM 0 HA TRP A 41 -6.006 1.381 -5.434 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.104 0.241 -8.255 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.646 -0.677 -6.834 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.714 0.740 -8.617 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.866 -0.224 -7.549 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.594 -1.471 -4.529 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.523 -1.684 -5.231 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.055 -2.617 -2.913 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.487 -2.730 -3.267 1.00 0.26 H new ATOM 602 N TRP A 42 -3.550 1.509 -5.605 1.00 0.10 N ATOM 603 CA TRP A 42 -2.103 1.597 -5.669 1.00 0.11 C ATOM 604 C TRP A 42 -1.483 0.259 -5.303 1.00 0.12 C ATOM 605 O TRP A 42 -1.881 -0.374 -4.326 1.00 0.17 O ATOM 606 CB TRP A 42 -1.574 2.707 -4.750 1.00 0.12 C ATOM 607 CG TRP A 42 -1.802 4.089 -5.300 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.426 4.406 -6.470 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.390 5.337 -4.722 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.445 5.766 -6.647 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.815 6.361 -5.590 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.709 5.689 -3.560 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.581 7.706 -5.327 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.474 7.028 -3.299 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.912 8.021 -4.179 1.00 0.26 C ATOM 0 H TRP A 42 -3.925 1.385 -4.665 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.820 1.849 -6.691 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.058 2.626 -3.777 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.506 2.558 -4.589 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.846 3.688 -7.159 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.862 6.254 -7.439 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.369 4.929 -2.872 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.917 8.475 -6.007 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.056 7.310 -2.401 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.718 9.058 -3.947 1.00 0.26 H new ATOM 625 N LYS A 43 -0.529 -0.176 -6.106 1.00 0.14 N ATOM 626 CA LYS A 43 0.153 -1.432 -5.864 1.00 0.17 C ATOM 627 C LYS A 43 1.270 -1.200 -4.868 1.00 0.13 C ATOM 628 O LYS A 43 2.173 -0.398 -5.115 1.00 0.16 O ATOM 629 CB LYS A 43 0.719 -1.992 -7.166 1.00 0.27 C ATOM 630 CG LYS A 43 1.153 -3.444 -7.065 1.00 0.29 C ATOM 631 CD LYS A 43 1.738 -3.932 -8.378 1.00 0.47 C ATOM 632 CE LYS A 43 1.991 -5.429 -8.357 1.00 0.94 C ATOM 633 NZ LYS A 43 2.757 -5.855 -7.163 1.00 1.75 N ATOM 0 H LYS A 43 -0.209 0.325 -6.935 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.555 -2.157 -5.462 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.034 -1.900 -7.949 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.572 -1.387 -7.472 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.893 -3.551 -6.272 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.299 -4.064 -6.791 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.056 -3.689 -9.193 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.672 -3.408 -8.578 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.037 -5.956 -8.381 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.536 -5.715 -9.256 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.948 -6.876 -7.219 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.657 -5.336 -7.125 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 2.204 -5.653 -6.306 1.00 1.75 H new ATOM 643 N VAL A 44 1.207 -1.884 -3.742 1.00 0.13 N ATOM 644 CA VAL A 44 2.156 -1.651 -2.675 1.00 0.12 C ATOM 645 C VAL A 44 2.779 -2.938 -2.154 1.00 0.12 C ATOM 646 O VAL A 44 2.319 -4.048 -2.441 1.00 0.16 O ATOM 647 CB VAL A 44 1.514 -0.902 -1.490 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.083 0.499 -1.896 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.334 -1.690 -0.940 1.00 0.17 C ATOM 0 H VAL A 44 0.511 -2.603 -3.544 1.00 0.13 H new ATOM 0 HA VAL A 44 2.940 -1.035 -3.116 1.00 0.12 H new ATOM 0 HB VAL A 44 2.263 -0.806 -0.704 1.00 0.14 H new ATOM 0 HG11 VAL A 44 0.634 1.004 -1.041 1.00 0.20 H new ATOM 0 HG12 VAL A 44 1.952 1.063 -2.235 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.354 0.436 -2.704 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -0.108 -1.148 -0.104 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.413 -1.821 -1.723 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.676 -2.667 -0.598 1.00 0.17 H new ATOM 659 N GLU A 45 3.841 -2.746 -1.402 1.00 0.16 N ATOM 660 CA GLU A 45 4.600 -3.805 -0.784 1.00 0.24 C ATOM 661 C GLU A 45 4.679 -3.565 0.728 1.00 0.25 C ATOM 662 O GLU A 45 5.273 -2.584 1.177 1.00 0.27 O ATOM 663 CB GLU A 45 5.996 -3.790 -1.406 1.00 0.39 C ATOM 664 CG GLU A 45 6.946 -4.864 -0.916 1.00 0.58 C ATOM 665 CD GLU A 45 8.273 -4.809 -1.653 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.731 -3.700 -1.988 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.877 -5.882 -1.888 1.00 0.94 O ATOM 0 H GLU A 45 4.210 -1.817 -1.199 1.00 0.16 H new ATOM 0 HA GLU A 45 4.128 -4.774 -0.946 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.893 -3.888 -2.487 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.448 -2.817 -1.215 1.00 0.39 H new ATOM 0 HG2 GLU A 45 7.117 -4.740 0.153 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.491 -5.845 -1.055 1.00 0.58 H new ATOM 672 N VAL A 46 4.047 -4.433 1.507 1.00 0.29 N ATOM 673 CA VAL A 46 4.120 -4.350 2.963 1.00 0.36 C ATOM 674 C VAL A 46 5.162 -5.305 3.451 1.00 0.47 C ATOM 675 O VAL A 46 4.899 -6.499 3.478 1.00 0.62 O ATOM 676 CB VAL A 46 2.823 -4.741 3.695 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.419 -3.661 4.682 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.711 -5.063 2.724 1.00 0.40 C ATOM 0 H VAL A 46 3.478 -5.203 1.157 1.00 0.29 H new ATOM 0 HA VAL A 46 4.335 -3.303 3.178 1.00 0.36 H new ATOM 0 HB VAL A 46 3.016 -5.652 4.261 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.500 -3.956 5.189 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.212 -3.525 5.418 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.254 -2.724 4.149 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.812 -5.334 3.277 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.506 -4.191 2.104 1.00 0.40 H new ATOM 0 HG23 VAL A 46 2.012 -5.897 2.090 1.00 0.40 H new ATOM 688 N ASN A 47 6.314 -4.764 3.826 1.00 0.64 N ATOM 689 CA ASN A 47 7.483 -5.514 4.312 1.00 0.80 C ATOM 690 C ASN A 47 7.979 -6.569 3.320 1.00 0.79 C ATOM 691 O ASN A 47 9.136 -6.545 2.901 1.00 1.08 O ATOM 692 CB ASN A 47 7.257 -6.131 5.713 1.00 0.94 C ATOM 693 CG ASN A 47 6.082 -7.088 5.861 1.00 1.34 C ATOM 694 OD1 ASN A 47 6.200 -8.279 5.575 1.00 2.23 O ATOM 695 ND2 ASN A 47 4.953 -6.586 6.348 1.00 1.20 N ATOM 0 H ASN A 47 6.474 -3.757 3.802 1.00 0.64 H new ATOM 0 HA ASN A 47 8.275 -4.771 4.406 1.00 0.80 H new ATOM 0 HB2 ASN A 47 8.165 -6.661 6.001 1.00 0.94 H new ATOM 0 HB3 ASN A 47 7.124 -5.317 6.425 1.00 0.94 H new ATOM 0 HD21 ASN A 47 4.147 -7.193 6.496 1.00 1.20 H new ATOM 0 HD22 ASN A 47 4.892 -5.593 6.574 1.00 1.20 H new ATOM 701 N ASP A 48 7.104 -7.475 2.960 1.00 0.75 N ATOM 702 CA ASP A 48 7.425 -8.562 2.039 1.00 0.75 C ATOM 703 C ASP A 48 6.209 -8.952 1.184 1.00 0.61 C ATOM 704 O ASP A 48 6.334 -9.691 0.207 1.00 0.73 O ATOM 705 CB ASP A 48 7.906 -9.782 2.830 1.00 0.89 C ATOM 706 CG ASP A 48 8.416 -10.898 1.940 1.00 1.66 C ATOM 707 OD1 ASP A 48 9.580 -10.826 1.496 1.00 2.20 O ATOM 708 OD2 ASP A 48 7.658 -11.856 1.690 1.00 2.11 O ATOM 0 H ASP A 48 6.140 -7.488 3.294 1.00 0.75 H new ATOM 0 HA ASP A 48 8.213 -8.216 1.371 1.00 0.75 H new ATOM 0 HB2 ASP A 48 8.699 -9.477 3.512 1.00 0.89 H new ATOM 0 HB3 ASP A 48 7.086 -10.158 3.442 1.00 0.89 H new ATOM 712 N ARG A 49 5.036 -8.447 1.552 1.00 0.47 N ATOM 713 CA ARG A 49 3.787 -8.841 0.901 1.00 0.43 C ATOM 714 C ARG A 49 3.395 -7.824 -0.165 1.00 0.32 C ATOM 715 O ARG A 49 3.298 -6.635 0.112 1.00 0.35 O ATOM 716 CB ARG A 49 2.658 -8.966 1.933 1.00 0.55 C ATOM 717 CG ARG A 49 2.906 -9.994 3.035 1.00 0.70 C ATOM 718 CD ARG A 49 2.977 -11.415 2.496 1.00 0.82 C ATOM 719 NE ARG A 49 4.248 -11.706 1.830 1.00 1.03 N ATOM 720 CZ ARG A 49 4.414 -12.694 0.950 1.00 1.69 C ATOM 721 NH1 ARG A 49 3.397 -13.486 0.638 1.00 2.15 N ATOM 722 NH2 ARG A 49 5.603 -12.901 0.400 1.00 2.06 N ATOM 0 H ARG A 49 4.922 -7.762 2.299 1.00 0.47 H new ATOM 0 HA ARG A 49 3.944 -9.810 0.427 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.498 -7.992 2.394 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.737 -9.228 1.412 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.838 -9.756 3.548 1.00 0.70 H new ATOM 0 HG3 ARG A 49 2.109 -9.928 3.776 1.00 0.70 H new ATOM 0 HD2 ARG A 49 2.833 -12.118 3.317 1.00 0.82 H new ATOM 0 HD3 ARG A 49 2.159 -11.574 1.793 1.00 0.82 H new ATOM 0 HE ARG A 49 5.052 -11.119 2.052 1.00 1.03 H new ATOM 0 HH11 ARG A 49 2.485 -13.340 1.071 1.00 2.15 H new ATOM 0 HH12 ARG A 49 3.527 -14.241 -0.035 1.00 2.15 H new ATOM 0 HH21 ARG A 49 6.391 -12.304 0.650 1.00 2.06 H new ATOM 0 HH22 ARG A 49 5.729 -13.657 -0.273 1.00 2.06 H new ATOM 733 N GLN A 50 3.162 -8.291 -1.379 1.00 0.29 N ATOM 734 CA GLN A 50 2.844 -7.397 -2.486 1.00 0.25 C ATOM 735 C GLN A 50 1.375 -7.523 -2.880 1.00 0.23 C ATOM 736 O GLN A 50 0.857 -8.634 -3.005 1.00 0.38 O ATOM 737 CB GLN A 50 3.738 -7.713 -3.686 1.00 0.36 C ATOM 738 CG GLN A 50 5.213 -7.436 -3.441 1.00 0.44 C ATOM 739 CD GLN A 50 6.113 -8.056 -4.496 1.00 0.65 C ATOM 740 OE1 GLN A 50 5.600 -8.211 -5.707 1.00 1.43 O flip ATOM 741 NE2 GLN A 50 7.256 -8.411 -4.217 1.00 1.40 N flip ATOM 0 H GLN A 50 3.186 -9.280 -1.626 1.00 0.29 H new ATOM 0 HA GLN A 50 3.026 -6.372 -2.164 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.614 -8.762 -3.953 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.404 -7.125 -4.541 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.377 -6.359 -3.419 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.492 -7.821 -2.460 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.616 -8.275 -3.272 1.00 1.40 H new ATOM 0 HE22 GLN A 50 7.845 -8.842 -4.930 1.00 1.40 H new ATOM 748 N GLY A 51 0.711 -6.389 -3.072 1.00 0.15 N ATOM 749 CA GLY A 51 -0.692 -6.400 -3.454 1.00 0.17 C ATOM 750 C GLY A 51 -1.232 -5.002 -3.675 1.00 0.18 C ATOM 751 O GLY A 51 -0.503 -4.026 -3.527 1.00 0.30 O ATOM 0 H GLY A 51 1.119 -5.460 -2.970 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.815 -6.984 -4.366 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.275 -6.895 -2.678 1.00 0.17 H new ATOM 755 N PHE A 52 -2.501 -4.903 -4.040 1.00 0.12 N ATOM 756 CA PHE A 52 -3.134 -3.612 -4.277 1.00 0.12 C ATOM 757 C PHE A 52 -3.888 -3.133 -3.047 1.00 0.12 C ATOM 758 O PHE A 52 -4.412 -3.938 -2.273 1.00 0.11 O ATOM 759 CB PHE A 52 -4.100 -3.690 -5.462 1.00 0.12 C ATOM 760 CG PHE A 52 -3.426 -3.769 -6.799 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.060 -4.998 -7.323 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.150 -2.622 -7.525 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.432 -5.082 -8.552 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.522 -2.698 -8.754 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.187 -3.904 -9.282 1.00 0.15 C ATOM 0 H PHE A 52 -3.116 -5.704 -4.179 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.341 -2.900 -4.503 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.740 -4.564 -5.338 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.749 -2.814 -5.446 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.267 -5.900 -6.766 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.429 -1.658 -7.126 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.133 -6.041 -8.948 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.296 -1.793 -9.298 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.733 -3.959 -10.261 1.00 0.15 H new ATOM 774 N VAL A 53 -3.913 -1.821 -2.863 1.00 0.13 N ATOM 775 CA VAL A 53 -4.708 -1.196 -1.818 1.00 0.15 C ATOM 776 C VAL A 53 -5.375 0.065 -2.356 1.00 0.14 C ATOM 777 O VAL A 53 -4.963 0.594 -3.392 1.00 0.13 O ATOM 778 CB VAL A 53 -3.855 -0.823 -0.583 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.194 -2.055 0.006 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.813 0.227 -0.937 1.00 0.16 C ATOM 0 H VAL A 53 -3.384 -1.161 -3.433 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.459 -1.922 -1.508 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.520 -0.399 0.169 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.599 -1.769 0.873 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.960 -2.768 0.310 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.547 -2.514 -0.742 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.227 0.471 -0.051 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.153 -0.162 -1.712 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.311 1.125 -1.302 1.00 0.16 H new ATOM 790 N PRO A 54 -6.425 0.547 -1.681 1.00 0.15 N ATOM 791 CA PRO A 54 -7.075 1.807 -2.034 1.00 0.13 C ATOM 792 C PRO A 54 -6.115 2.986 -1.930 1.00 0.12 C ATOM 793 O PRO A 54 -5.466 3.180 -0.900 1.00 0.12 O ATOM 794 CB PRO A 54 -8.182 1.952 -0.987 1.00 0.14 C ATOM 795 CG PRO A 54 -8.413 0.573 -0.481 1.00 0.18 C ATOM 796 CD PRO A 54 -7.079 -0.105 -0.537 1.00 0.19 C ATOM 0 HA PRO A 54 -7.438 1.801 -3.062 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.880 2.623 -0.183 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.089 2.369 -1.426 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.802 0.589 0.537 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.146 0.048 -1.094 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.515 0.037 0.385 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.178 -1.180 -0.688 1.00 0.19 H new ATOM 801 N ALA A 55 -6.037 3.775 -2.991 1.00 0.13 N ATOM 802 CA ALA A 55 -5.184 4.957 -3.015 1.00 0.13 C ATOM 803 C ALA A 55 -5.675 5.996 -2.017 1.00 0.14 C ATOM 804 O ALA A 55 -4.932 6.878 -1.599 1.00 0.18 O ATOM 805 CB ALA A 55 -5.159 5.553 -4.408 1.00 0.15 C ATOM 0 H ALA A 55 -6.558 3.617 -3.854 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.174 4.657 -2.735 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.519 6.435 -4.415 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.770 4.817 -5.112 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.170 5.836 -4.701 1.00 0.15 H new ATOM 811 N ALA A 56 -6.941 5.881 -1.637 1.00 0.12 N ATOM 812 CA ALA A 56 -7.536 6.791 -0.670 1.00 0.13 C ATOM 813 C ALA A 56 -7.171 6.382 0.755 1.00 0.13 C ATOM 814 O ALA A 56 -7.532 7.059 1.714 1.00 0.20 O ATOM 815 CB ALA A 56 -9.048 6.826 -0.842 1.00 0.16 C ATOM 0 H ALA A 56 -7.577 5.163 -1.986 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.139 7.790 -0.849 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.481 7.510 -0.113 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.292 7.166 -1.848 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.455 5.827 -0.688 1.00 0.16 H new ATOM 821 N TYR A 57 -6.450 5.275 0.884 1.00 0.10 N ATOM 822 CA TYR A 57 -6.076 4.750 2.195 1.00 0.10 C ATOM 823 C TYR A 57 -4.576 4.876 2.414 1.00 0.12 C ATOM 824 O TYR A 57 -4.053 4.456 3.444 1.00 0.15 O ATOM 825 CB TYR A 57 -6.489 3.279 2.334 1.00 0.10 C ATOM 826 CG TYR A 57 -7.958 3.051 2.629 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.938 3.576 1.793 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.368 2.325 3.742 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.278 3.384 2.060 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.708 2.130 4.016 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.651 2.598 3.169 1.00 0.17 C ATOM 832 OH TYR A 57 -11.996 2.464 3.442 1.00 0.22 O ATOM 0 H TYR A 57 -6.111 4.722 0.097 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.600 5.338 2.949 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.234 2.757 1.412 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.899 2.825 3.131 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.645 4.143 0.921 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.625 1.906 4.404 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.031 3.830 1.428 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -10.003 1.602 4.911 1.00 0.15 H new ATOM 0 HH TYR A 57 -12.114 1.896 4.232 1.00 0.22 H new ATOM 841 N VAL A 58 -3.897 5.473 1.451 1.00 0.15 N ATOM 842 CA VAL A 58 -2.448 5.538 1.468 1.00 0.17 C ATOM 843 C VAL A 58 -1.969 6.879 0.898 1.00 0.23 C ATOM 844 O VAL A 58 -2.566 7.408 -0.038 1.00 0.30 O ATOM 845 CB VAL A 58 -1.859 4.343 0.676 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.851 4.788 -0.359 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.235 3.332 1.619 1.00 0.19 C ATOM 0 H VAL A 58 -4.329 5.922 0.643 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.095 5.471 2.497 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.686 3.871 0.145 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.465 3.917 -0.889 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.331 5.461 -1.069 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.029 5.307 0.134 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.827 2.501 1.043 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.435 3.808 2.185 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.994 2.959 2.307 1.00 0.19 H new ATOM 857 N LYS A 59 -0.914 7.435 1.481 1.00 0.23 N ATOM 858 CA LYS A 59 -0.382 8.717 1.025 1.00 0.29 C ATOM 859 C LYS A 59 1.144 8.677 0.967 1.00 0.22 C ATOM 860 O LYS A 59 1.784 8.112 1.855 1.00 0.19 O ATOM 861 CB LYS A 59 -0.836 9.850 1.960 1.00 0.40 C ATOM 862 CG LYS A 59 -0.502 11.251 1.453 1.00 0.59 C ATOM 863 CD LYS A 59 -0.575 12.285 2.563 1.00 0.75 C ATOM 864 CE LYS A 59 0.556 12.096 3.561 1.00 0.83 C ATOM 865 NZ LYS A 59 0.538 13.126 4.632 1.00 1.14 N ATOM 0 H LYS A 59 -0.411 7.022 2.267 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.768 8.906 0.023 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.914 9.776 2.106 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.372 9.709 2.936 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.499 11.252 1.021 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.194 11.524 0.656 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.524 13.286 2.136 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.534 12.206 3.076 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.480 11.106 4.010 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.511 12.136 3.037 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.326 12.958 5.289 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.637 14.070 4.207 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.362 13.072 5.150 1.00 1.14 H new ATOM 875 N LYS A 60 1.707 9.258 -0.093 1.00 0.29 N ATOM 876 CA LYS A 60 3.165 9.377 -0.258 1.00 0.28 C ATOM 877 C LYS A 60 3.845 9.899 1.016 1.00 0.28 C ATOM 878 O LYS A 60 3.434 10.914 1.580 1.00 0.32 O ATOM 879 CB LYS A 60 3.499 10.338 -1.415 1.00 0.35 C ATOM 880 CG LYS A 60 3.754 9.697 -2.778 1.00 0.65 C ATOM 881 CD LYS A 60 2.581 8.867 -3.268 1.00 0.52 C ATOM 882 CE LYS A 60 2.482 8.882 -4.799 1.00 1.02 C ATOM 883 NZ LYS A 60 3.647 8.230 -5.463 1.00 1.62 N ATOM 0 H LYS A 60 1.171 9.660 -0.862 1.00 0.29 H new ATOM 0 HA LYS A 60 3.540 8.377 -0.474 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.677 11.046 -1.519 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.382 10.913 -1.137 1.00 0.35 H new ATOM 0 HG2 LYS A 60 3.970 10.478 -3.507 1.00 0.65 H new ATOM 0 HG3 LYS A 60 4.640 9.065 -2.717 1.00 0.65 H new ATOM 0 HD2 LYS A 60 2.690 7.840 -2.919 1.00 0.52 H new ATOM 0 HD3 LYS A 60 1.656 9.253 -2.839 1.00 0.52 H new ATOM 0 HE2 LYS A 60 1.566 8.375 -5.104 1.00 1.02 H new ATOM 0 HE3 LYS A 60 2.405 9.913 -5.143 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 3.312 7.645 -6.255 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.295 8.960 -5.821 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 4.147 7.630 -4.776 1.00 1.62 H new ATOM 893 N LEU A 61 4.879 9.190 1.468 1.00 0.32 N ATOM 894 CA LEU A 61 5.716 9.667 2.568 1.00 0.41 C ATOM 895 C LEU A 61 7.072 10.118 2.043 1.00 0.65 C ATOM 896 O LEU A 61 7.976 10.447 2.814 1.00 0.95 O ATOM 897 CB LEU A 61 5.933 8.579 3.629 1.00 0.39 C ATOM 898 CG LEU A 61 4.728 8.215 4.502 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.091 7.059 5.418 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.263 9.405 5.335 1.00 0.46 C ATOM 0 H LEU A 61 5.157 8.284 1.090 1.00 0.32 H new ATOM 0 HA LEU A 61 5.194 10.506 3.029 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.272 7.675 3.124 1.00 0.39 H new ATOM 0 HB3 LEU A 61 6.743 8.900 4.284 1.00 0.39 H new ATOM 0 HG LEU A 61 3.909 7.923 3.844 1.00 0.37 H new ATOM 0 HD11 LEU A 61 4.232 6.802 6.038 1.00 0.50 H new ATOM 0 HD12 LEU A 61 5.377 6.195 4.818 1.00 0.50 H new ATOM 0 HD13 LEU A 61 5.925 7.349 6.057 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.407 9.112 5.942 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.074 9.733 5.985 1.00 0.46 H new ATOM 0 HD23 LEU A 61 3.976 10.222 4.673 1.00 0.46 H new ATOM 911 N ASP A 62 7.211 10.135 0.732 1.00 0.65 N ATOM 912 CA ASP A 62 8.478 10.485 0.112 1.00 0.91 C ATOM 913 C ASP A 62 8.519 11.970 -0.220 1.00 1.30 C ATOM 914 O ASP A 62 7.822 12.388 -1.162 1.00 1.77 O ATOM 915 CB ASP A 62 8.713 9.649 -1.145 1.00 1.59 C ATOM 916 CG ASP A 62 10.042 9.961 -1.795 1.00 2.26 C ATOM 917 OD1 ASP A 62 11.086 9.791 -1.133 1.00 2.89 O ATOM 918 OD2 ASP A 62 10.046 10.398 -2.966 1.00 2.71 O ATOM 919 OXT ASP A 62 9.243 12.716 0.473 1.00 2.09 O ATOM 0 H ASP A 62 6.464 9.911 0.074 1.00 0.65 H new ATOM 0 HA ASP A 62 9.276 10.268 0.822 1.00 0.91 H new ATOM 0 HB2 ASP A 62 8.675 8.590 -0.888 1.00 1.59 H new ATOM 0 HB3 ASP A 62 7.909 9.833 -1.858 1.00 1.59 H new TER 923 ASP A 62