USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=17 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 1 MET CE :methyl -151:sc= -1.57! (180deg=-0.455) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.613 X(o=-0.95,f=-1) USER MOD Single : A 1 MET N :NH3+ -125:sc= -0.184 (180deg=-0.774) USER MOD Single : A 4 THR OG1 : rot 12:sc= 0.772 USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= -0.28 (180deg=-0.434) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -120:sc= -1.25! USER MOD Single : A 16 GLN : amide:sc= -0.163 K(o=-0.16,f=-3.8!) USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= -4.43! (180deg=-4.72!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 94:sc= 0.638 USER MOD Single : A 25 MET CE :methyl 166:sc= -10.8! (180deg=-11.7!) USER MOD Single : A 26 LYS NZ :NH3+ -144:sc= 0.441 (180deg=-0.385!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 90:sc= -1.73! USER MOD Single : A 35 ASN : amide:sc= -2.35! C(o=-2.4!,f=-13!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -41:sc= 0.116 USER MOD Single : A 38 ASN : amide:sc= 0.0684 K(o=0.068,f=-12!) USER MOD Single : A 39 LYS NZ :NH3+ 148:sc= 1.27 (180deg=1.1) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.2 K(o=-2.2,f=-3) 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 Single : A 60 LYS NZ :NH3+ 153:sc= 1.2 (180deg=1.12) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.567 -7.259 -2.255 1.00 6.61 N ATOM 2 CA MET A 1 11.834 -7.539 -2.971 1.00 6.45 C ATOM 3 C MET A 1 12.930 -6.544 -2.586 1.00 5.72 C ATOM 4 O MET A 1 14.114 -6.889 -2.576 1.00 6.03 O ATOM 5 CB MET A 1 11.616 -7.516 -4.489 1.00 7.39 C ATOM 6 CG MET A 1 11.139 -6.179 -5.032 1.00 7.93 C ATOM 7 SD MET A 1 11.015 -6.163 -6.834 1.00 8.97 S ATOM 8 CE MET A 1 9.756 -7.410 -7.101 1.00 9.50 C ATOM 0 H1 MET A 1 10.258 -8.114 -1.750 1.00 6.61 H new ATOM 0 H2 MET A 1 10.717 -6.489 -1.573 1.00 6.61 H new ATOM 0 H3 MET A 1 9.836 -6.978 -2.940 1.00 6.61 H new ATOM 0 HA MET A 1 12.161 -8.535 -2.674 1.00 6.45 H new ATOM 0 HB2 MET A 1 12.550 -7.783 -4.983 1.00 7.39 H new ATOM 0 HB3 MET A 1 10.887 -8.283 -4.751 1.00 7.39 H new ATOM 0 HG2 MET A 1 10.165 -5.944 -4.603 1.00 7.93 H new ATOM 0 HG3 MET A 1 11.826 -5.396 -4.712 1.00 7.93 H new ATOM 0 HE1 MET A 1 9.913 -7.884 -8.070 1.00 9.50 H new ATOM 0 HE2 MET A 1 9.817 -8.162 -6.315 1.00 9.50 H new ATOM 0 HE3 MET A 1 8.771 -6.943 -7.081 1.00 9.50 H new ATOM 18 N ASP A 2 12.548 -5.314 -2.270 1.00 5.02 N ATOM 19 CA ASP A 2 13.519 -4.296 -1.891 1.00 4.47 C ATOM 20 C ASP A 2 13.316 -3.899 -0.440 1.00 3.57 C ATOM 21 O ASP A 2 12.450 -4.449 0.237 1.00 3.73 O ATOM 22 CB ASP A 2 13.418 -3.066 -2.804 1.00 5.07 C ATOM 23 CG ASP A 2 12.048 -2.418 -2.781 1.00 5.46 C ATOM 24 OD1 ASP A 2 11.810 -1.558 -1.907 1.00 5.85 O ATOM 25 OD2 ASP A 2 11.214 -2.757 -3.652 1.00 5.73 O ATOM 0 H ASP A 2 11.578 -4.998 -2.268 1.00 5.02 H new ATOM 0 HA ASP A 2 14.518 -4.716 -2.008 1.00 4.47 H new ATOM 0 HB2 ASP A 2 14.165 -2.333 -2.500 1.00 5.07 H new ATOM 0 HB3 ASP A 2 13.657 -3.359 -3.826 1.00 5.07 H new ATOM 29 N GLU A 3 14.101 -2.950 0.041 1.00 3.15 N ATOM 30 CA GLU A 3 14.021 -2.558 1.441 1.00 2.82 C ATOM 31 C GLU A 3 13.566 -1.109 1.570 1.00 2.56 C ATOM 32 O GLU A 3 14.296 -0.263 2.091 1.00 2.98 O ATOM 33 CB GLU A 3 15.362 -2.756 2.169 1.00 3.39 C ATOM 34 CG GLU A 3 15.805 -4.211 2.325 1.00 3.90 C ATOM 35 CD GLU A 3 14.694 -5.130 2.787 1.00 4.43 C ATOM 36 OE1 GLU A 3 14.070 -4.847 3.830 1.00 4.86 O ATOM 37 OE2 GLU A 3 14.457 -6.159 2.117 1.00 4.85 O ATOM 0 H GLU A 3 14.794 -2.441 -0.508 1.00 3.15 H new ATOM 0 HA GLU A 3 13.284 -3.207 1.915 1.00 2.82 H new ATOM 0 HB2 GLU A 3 16.136 -2.213 1.627 1.00 3.39 H new ATOM 0 HB3 GLU A 3 15.290 -2.306 3.159 1.00 3.39 H new ATOM 0 HG2 GLU A 3 16.191 -4.570 1.371 1.00 3.90 H new ATOM 0 HG3 GLU A 3 16.627 -4.259 3.039 1.00 3.90 H new ATOM 42 N THR A 4 12.365 -0.832 1.060 1.00 2.30 N ATOM 43 CA THR A 4 11.703 0.471 1.206 1.00 2.03 C ATOM 44 C THR A 4 12.566 1.628 0.688 1.00 2.04 C ATOM 45 O THR A 4 12.470 2.758 1.168 1.00 2.25 O ATOM 46 CB THR A 4 11.286 0.743 2.680 1.00 2.19 C ATOM 47 OG1 THR A 4 12.428 0.739 3.551 1.00 2.73 O ATOM 48 CG2 THR A 4 10.283 -0.298 3.169 1.00 2.37 C ATOM 0 H THR A 4 11.818 -1.509 0.529 1.00 2.30 H new ATOM 0 HA THR A 4 10.805 0.420 0.591 1.00 2.03 H new ATOM 0 HB THR A 4 10.821 1.728 2.704 1.00 2.19 H new ATOM 0 HG1 THR A 4 13.248 0.760 3.015 1.00 2.73 H new ATOM 0 HG21 THR A 4 10.010 -0.083 4.202 1.00 2.37 H new ATOM 0 HG22 THR A 4 9.391 -0.266 2.543 1.00 2.37 H new ATOM 0 HG23 THR A 4 10.731 -1.290 3.111 1.00 2.37 H new ATOM 56 N GLY A 5 13.376 1.353 -0.328 1.00 2.08 N ATOM 57 CA GLY A 5 14.243 2.380 -0.881 1.00 2.26 C ATOM 58 C GLY A 5 13.613 3.074 -2.073 1.00 1.65 C ATOM 59 O GLY A 5 14.274 3.320 -3.080 1.00 1.89 O ATOM 0 H GLY A 5 13.449 0.441 -0.778 1.00 2.08 H new ATOM 0 HA2 GLY A 5 14.469 3.117 -0.110 1.00 2.26 H new ATOM 0 HA3 GLY A 5 15.190 1.932 -1.181 1.00 2.26 H new ATOM 63 N LYS A 6 12.331 3.389 -1.947 1.00 1.20 N ATOM 64 CA LYS A 6 11.544 3.949 -3.038 1.00 0.93 C ATOM 65 C LYS A 6 10.487 4.871 -2.457 1.00 0.84 C ATOM 66 O LYS A 6 10.583 5.265 -1.295 1.00 1.37 O ATOM 67 CB LYS A 6 10.875 2.814 -3.836 1.00 1.17 C ATOM 68 CG LYS A 6 11.843 1.803 -4.450 1.00 1.47 C ATOM 69 CD LYS A 6 11.262 0.405 -4.454 1.00 1.53 C ATOM 70 CE LYS A 6 9.999 0.305 -5.286 1.00 2.09 C ATOM 71 NZ LYS A 6 9.442 -1.069 -5.251 1.00 2.44 N ATOM 0 H LYS A 6 11.805 3.263 -1.082 1.00 1.20 H new ATOM 0 HA LYS A 6 12.191 4.512 -3.710 1.00 0.93 H new ATOM 0 HB2 LYS A 6 10.187 2.283 -3.178 1.00 1.17 H new ATOM 0 HB3 LYS A 6 10.277 3.254 -4.634 1.00 1.17 H new ATOM 0 HG2 LYS A 6 12.082 2.101 -5.471 1.00 1.47 H new ATOM 0 HG3 LYS A 6 12.778 1.807 -3.890 1.00 1.47 H new ATOM 0 HD2 LYS A 6 12.005 -0.293 -4.841 1.00 1.53 H new ATOM 0 HD3 LYS A 6 11.044 0.103 -3.430 1.00 1.53 H new ATOM 0 HE2 LYS A 6 9.257 1.011 -4.912 1.00 2.09 H new ATOM 0 HE3 LYS A 6 10.216 0.586 -6.316 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 8.683 -1.154 -5.956 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 10.194 -1.754 -5.468 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 9.058 -1.264 -4.304 1.00 2.44 H new ATOM 81 N GLU A 7 9.489 5.213 -3.258 1.00 0.56 N ATOM 82 CA GLU A 7 8.409 6.070 -2.795 1.00 0.49 C ATOM 83 C GLU A 7 7.627 5.380 -1.690 1.00 0.37 C ATOM 84 O GLU A 7 7.057 4.305 -1.889 1.00 0.49 O ATOM 85 CB GLU A 7 7.472 6.453 -3.940 1.00 0.62 C ATOM 86 CG GLU A 7 7.896 7.702 -4.698 1.00 1.05 C ATOM 87 CD GLU A 7 9.183 7.526 -5.473 1.00 1.82 C ATOM 88 OE1 GLU A 7 10.265 7.719 -4.880 1.00 2.52 O ATOM 89 OE2 GLU A 7 9.123 7.177 -6.671 1.00 2.28 O ATOM 0 H GLU A 7 9.405 4.911 -4.229 1.00 0.56 H new ATOM 0 HA GLU A 7 8.853 6.985 -2.402 1.00 0.49 H new ATOM 0 HB2 GLU A 7 7.411 5.619 -4.640 1.00 0.62 H new ATOM 0 HB3 GLU A 7 6.470 6.607 -3.539 1.00 0.62 H new ATOM 0 HG2 GLU A 7 7.101 7.987 -5.388 1.00 1.05 H new ATOM 0 HG3 GLU A 7 8.015 8.524 -3.992 1.00 1.05 H new ATOM 94 N LEU A 8 7.614 5.998 -0.523 1.00 0.29 N ATOM 95 CA LEU A 8 6.967 5.415 0.633 1.00 0.21 C ATOM 96 C LEU A 8 5.685 6.144 0.970 1.00 0.19 C ATOM 97 O LEU A 8 5.544 7.349 0.739 1.00 0.25 O ATOM 98 CB LEU A 8 7.908 5.418 1.833 1.00 0.23 C ATOM 99 CG LEU A 8 9.128 4.513 1.677 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.103 4.696 2.829 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.710 3.054 1.560 1.00 0.28 C ATOM 0 H LEU A 8 8.046 6.906 -0.353 1.00 0.29 H new ATOM 0 HA LEU A 8 6.715 4.383 0.388 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.247 6.438 2.011 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.351 5.108 2.717 1.00 0.23 H new ATOM 0 HG LEU A 8 9.636 4.801 0.757 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.960 4.038 2.688 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.442 5.732 2.858 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.607 4.450 3.768 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.596 2.429 1.450 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.167 2.758 2.457 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.067 2.928 0.689 1.00 0.28 H new ATOM 112 N VAL A 9 4.756 5.394 1.519 1.00 0.14 N ATOM 113 CA VAL A 9 3.450 5.922 1.882 1.00 0.13 C ATOM 114 C VAL A 9 3.054 5.508 3.286 1.00 0.12 C ATOM 115 O VAL A 9 3.552 4.516 3.820 1.00 0.14 O ATOM 116 CB VAL A 9 2.345 5.463 0.908 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.445 6.202 -0.408 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.415 3.963 0.676 1.00 0.18 C ATOM 0 H VAL A 9 4.879 4.403 1.728 1.00 0.14 H new ATOM 0 HA VAL A 9 3.542 7.007 1.830 1.00 0.13 H new ATOM 0 HB VAL A 9 1.382 5.697 1.363 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.655 5.861 -1.078 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.336 7.272 -0.233 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.416 6.006 -0.863 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.626 3.664 -0.014 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.385 3.705 0.251 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.284 3.442 1.624 1.00 0.18 H new ATOM 128 N LEU A 10 2.152 6.274 3.876 1.00 0.13 N ATOM 129 CA LEU A 10 1.624 5.958 5.192 1.00 0.14 C ATOM 130 C LEU A 10 0.220 5.401 5.058 1.00 0.12 C ATOM 131 O LEU A 10 -0.575 5.901 4.264 1.00 0.14 O ATOM 132 CB LEU A 10 1.590 7.203 6.080 1.00 0.19 C ATOM 133 CG LEU A 10 0.987 6.987 7.471 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.973 6.274 8.388 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.544 8.309 8.072 1.00 0.59 C ATOM 0 H LEU A 10 1.769 7.124 3.462 1.00 0.13 H new ATOM 0 HA LEU A 10 2.276 5.217 5.654 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.607 7.577 6.195 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.021 7.980 5.570 1.00 0.19 H new ATOM 0 HG LEU A 10 0.109 6.350 7.366 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.520 6.133 9.369 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.228 5.303 7.963 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.877 6.875 8.488 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.118 8.135 9.060 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.402 8.975 8.159 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.207 8.767 7.429 1.00 0.59 H new ATOM 146 N ALA A 11 -0.077 4.364 5.819 1.00 0.13 N ATOM 147 CA ALA A 11 -1.414 3.809 5.836 1.00 0.13 C ATOM 148 C ALA A 11 -2.313 4.612 6.773 1.00 0.12 C ATOM 149 O ALA A 11 -2.139 4.573 7.995 1.00 0.15 O ATOM 150 CB ALA A 11 -1.378 2.352 6.265 1.00 0.16 C ATOM 0 H ALA A 11 0.588 3.892 6.431 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.823 3.866 4.827 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.391 1.950 6.273 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.766 1.782 5.566 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.951 2.278 7.265 1.00 0.16 H new ATOM 156 N LEU A 12 -3.246 5.360 6.198 1.00 0.12 N ATOM 157 CA LEU A 12 -4.171 6.173 6.971 1.00 0.14 C ATOM 158 C LEU A 12 -5.231 5.329 7.663 1.00 0.15 C ATOM 159 O LEU A 12 -5.749 5.718 8.706 1.00 0.21 O ATOM 160 CB LEU A 12 -4.863 7.204 6.076 1.00 0.17 C ATOM 161 CG LEU A 12 -4.038 8.444 5.737 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.855 8.092 4.861 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.913 9.497 5.065 1.00 0.56 C ATOM 0 H LEU A 12 -3.381 5.419 5.189 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.580 6.681 7.733 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.151 6.715 5.145 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.783 7.524 6.565 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.650 8.857 6.668 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.287 8.995 4.637 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.215 7.381 5.383 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.210 7.646 3.932 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.311 10.374 4.830 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.333 9.088 4.146 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.721 9.782 5.738 1.00 0.56 H new ATOM 174 N TYR A 13 -5.581 4.196 7.075 1.00 0.13 N ATOM 175 CA TYR A 13 -6.612 3.342 7.650 1.00 0.14 C ATOM 176 C TYR A 13 -6.233 1.880 7.498 1.00 0.16 C ATOM 177 O TYR A 13 -5.354 1.529 6.710 1.00 0.20 O ATOM 178 CB TYR A 13 -7.977 3.563 6.973 1.00 0.15 C ATOM 179 CG TYR A 13 -8.269 4.996 6.587 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.779 5.905 7.505 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.028 5.437 5.295 1.00 0.14 C ATOM 182 CE1 TYR A 13 -9.039 7.213 7.142 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.284 6.740 4.921 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.789 7.628 5.850 1.00 0.20 C ATOM 185 OH TYR A 13 -9.045 8.933 5.488 1.00 0.25 O ATOM 0 H TYR A 13 -5.172 3.847 6.208 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.692 3.605 8.705 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.027 2.943 6.078 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.761 3.216 7.646 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.975 5.585 8.518 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.631 4.746 4.566 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.436 7.908 7.867 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.091 7.063 3.909 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.814 9.062 4.545 1.00 0.25 H new ATOM 194 N ASP A 14 -6.893 1.044 8.274 1.00 0.17 N ATOM 195 CA ASP A 14 -6.789 -0.398 8.130 1.00 0.21 C ATOM 196 C ASP A 14 -7.586 -0.839 6.913 1.00 0.22 C ATOM 197 O ASP A 14 -8.679 -0.327 6.649 1.00 0.38 O ATOM 198 CB ASP A 14 -7.298 -1.123 9.390 1.00 0.30 C ATOM 199 CG ASP A 14 -8.752 -0.834 9.704 1.00 1.23 C ATOM 200 OD1 ASP A 14 -9.042 0.265 10.218 1.00 1.92 O ATOM 201 OD2 ASP A 14 -9.613 -1.690 9.410 1.00 1.78 O ATOM 0 H ASP A 14 -7.517 1.343 9.023 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.739 -0.661 7.998 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -7.169 -2.197 9.259 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -6.685 -0.830 10.242 1.00 0.30 H new ATOM 205 N TYR A 15 -7.028 -1.766 6.167 1.00 0.22 N ATOM 206 CA TYR A 15 -7.680 -2.266 4.968 1.00 0.20 C ATOM 207 C TYR A 15 -7.645 -3.781 4.934 1.00 0.22 C ATOM 208 O TYR A 15 -6.668 -4.394 5.357 1.00 0.29 O ATOM 209 CB TYR A 15 -7.020 -1.707 3.703 1.00 0.23 C ATOM 210 CG TYR A 15 -7.693 -2.173 2.430 1.00 0.20 C ATOM 211 CD1 TYR A 15 -8.977 -1.751 2.085 1.00 0.23 C ATOM 212 CD2 TYR A 15 -7.031 -3.031 1.567 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.578 -2.181 0.910 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.622 -3.461 0.399 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.966 -3.016 0.109 1.00 0.29 C ATOM 216 OH TYR A 15 -9.474 -3.480 -1.079 1.00 0.37 O ATOM 0 H TYR A 15 -6.123 -2.192 6.366 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.717 -1.932 4.994 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.040 -0.618 3.740 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -5.972 -2.006 3.684 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.511 -1.080 2.741 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -6.035 -3.368 1.814 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.564 -1.822 0.653 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -7.095 -4.113 -0.282 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.554 -4.456 -1.042 1.00 0.37 H new ATOM 225 N GLN A 16 -8.710 -4.371 4.414 1.00 0.21 N ATOM 226 CA GLN A 16 -8.824 -5.815 4.312 1.00 0.27 C ATOM 227 C GLN A 16 -8.831 -6.216 2.845 1.00 0.25 C ATOM 228 O GLN A 16 -9.660 -5.734 2.072 1.00 0.27 O ATOM 229 CB GLN A 16 -10.124 -6.282 4.973 1.00 0.40 C ATOM 230 CG GLN A 16 -10.194 -7.779 5.226 1.00 0.73 C ATOM 231 CD GLN A 16 -9.424 -8.196 6.464 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.434 -7.572 6.836 1.00 1.44 O ATOM 233 NE2 GLN A 16 -9.887 -9.247 7.123 1.00 1.35 N ATOM 0 H GLN A 16 -9.517 -3.863 4.052 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.978 -6.280 4.817 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -10.244 -5.759 5.922 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.964 -5.992 4.341 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -11.237 -8.078 5.333 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.798 -8.309 4.360 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -10.713 -9.739 6.782 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -9.418 -9.564 7.971 1.00 1.35 H new ATOM 240 N GLU A 17 -7.899 -7.075 2.463 1.00 0.24 N ATOM 241 CA GLU A 17 -7.837 -7.584 1.097 1.00 0.25 C ATOM 242 C GLU A 17 -9.111 -8.365 0.763 1.00 0.30 C ATOM 243 O GLU A 17 -9.443 -9.360 1.411 1.00 0.36 O ATOM 244 CB GLU A 17 -6.577 -8.447 0.926 1.00 0.28 C ATOM 245 CG GLU A 17 -6.489 -9.620 1.887 1.00 0.35 C ATOM 246 CD GLU A 17 -5.071 -10.134 2.052 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.330 -9.593 2.898 1.00 1.23 O ATOM 248 OE2 GLU A 17 -4.690 -11.073 1.319 1.00 0.86 O ATOM 0 H GLU A 17 -7.172 -7.437 3.080 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.774 -6.751 0.397 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.546 -8.826 -0.096 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.698 -7.816 1.059 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.878 -9.318 2.860 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.125 -10.429 1.527 1.00 0.35 H new ATOM 253 N LYS A 18 -9.830 -7.885 -0.243 1.00 0.41 N ATOM 254 CA LYS A 18 -11.104 -8.480 -0.643 1.00 0.51 C ATOM 255 C LYS A 18 -10.843 -9.627 -1.598 1.00 0.55 C ATOM 256 O LYS A 18 -11.691 -10.494 -1.824 1.00 0.68 O ATOM 257 CB LYS A 18 -11.994 -7.434 -1.335 1.00 0.64 C ATOM 258 CG LYS A 18 -12.393 -6.252 -0.449 1.00 0.96 C ATOM 259 CD LYS A 18 -13.150 -5.174 -1.231 1.00 1.03 C ATOM 260 CE LYS A 18 -12.233 -4.315 -2.106 1.00 1.00 C ATOM 261 NZ LYS A 18 -11.550 -5.100 -3.163 1.00 1.48 N ATOM 0 H LYS A 18 -9.552 -7.079 -0.803 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.617 -8.844 0.247 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.470 -7.053 -2.212 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.899 -7.925 -1.692 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -13.016 -6.609 0.371 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -11.499 -5.815 -0.004 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.902 -5.650 -1.860 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.682 -4.530 -0.530 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -12.819 -3.522 -2.570 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.485 -3.832 -1.477 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.436 -4.512 -4.013 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -10.614 -5.401 -2.822 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -12.120 -5.939 -3.395 1.00 1.48 H new ATOM 271 N SER A 19 -9.638 -9.615 -2.134 1.00 0.60 N ATOM 272 CA SER A 19 -9.210 -10.557 -3.146 1.00 0.70 C ATOM 273 C SER A 19 -7.710 -10.799 -2.993 1.00 0.63 C ATOM 274 O SER A 19 -7.011 -9.977 -2.392 1.00 0.52 O ATOM 275 CB SER A 19 -9.517 -10.000 -4.543 1.00 0.85 C ATOM 276 OG SER A 19 -10.897 -9.711 -4.693 1.00 1.32 O ATOM 0 H SER A 19 -8.919 -8.940 -1.874 1.00 0.60 H new ATOM 0 HA SER A 19 -9.746 -11.498 -3.024 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.934 -9.095 -4.712 1.00 0.85 H new ATOM 0 HB3 SER A 19 -9.211 -10.722 -5.300 1.00 0.85 H new ATOM 0 HG SER A 19 -11.061 -9.357 -5.592 1.00 1.32 H new ATOM 281 N PRO A 20 -7.190 -11.912 -3.540 1.00 0.75 N ATOM 282 CA PRO A 20 -5.766 -12.273 -3.434 1.00 0.76 C ATOM 283 C PRO A 20 -4.823 -11.266 -4.107 1.00 0.63 C ATOM 284 O PRO A 20 -3.603 -11.433 -4.080 1.00 0.67 O ATOM 285 CB PRO A 20 -5.695 -13.629 -4.155 1.00 0.95 C ATOM 286 CG PRO A 20 -7.086 -14.147 -4.117 1.00 1.06 C ATOM 287 CD PRO A 20 -7.943 -12.935 -4.285 1.00 0.94 C ATOM 0 HA PRO A 20 -5.441 -12.293 -2.394 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -5.342 -13.515 -5.180 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -5.005 -14.308 -3.654 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -7.262 -14.870 -4.913 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -7.295 -14.653 -3.175 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -8.066 -12.666 -5.334 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.942 -13.083 -3.875 1.00 0.94 H new ATOM 292 N ALA A 21 -5.384 -10.228 -4.716 1.00 0.54 N ATOM 293 CA ALA A 21 -4.582 -9.206 -5.377 1.00 0.43 C ATOM 294 C ALA A 21 -4.277 -8.036 -4.445 1.00 0.29 C ATOM 295 O ALA A 21 -3.392 -7.228 -4.725 1.00 0.25 O ATOM 296 CB ALA A 21 -5.287 -8.712 -6.631 1.00 0.47 C ATOM 0 H ALA A 21 -6.391 -10.072 -4.766 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.632 -9.661 -5.657 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.677 -7.949 -7.115 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.436 -9.546 -7.317 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.254 -8.286 -6.361 1.00 0.47 H new ATOM 302 N GLU A 22 -5.005 -7.951 -3.339 1.00 0.28 N ATOM 303 CA GLU A 22 -4.841 -6.846 -2.398 1.00 0.22 C ATOM 304 C GLU A 22 -4.098 -7.335 -1.163 1.00 0.20 C ATOM 305 O GLU A 22 -3.901 -8.540 -0.993 1.00 0.25 O ATOM 306 CB GLU A 22 -6.213 -6.273 -2.005 1.00 0.26 C ATOM 307 CG GLU A 22 -7.200 -6.284 -3.150 1.00 0.35 C ATOM 308 CD GLU A 22 -8.508 -5.609 -2.836 1.00 0.92 C ATOM 309 OE1 GLU A 22 -9.094 -5.899 -1.777 1.00 1.41 O ATOM 310 OE2 GLU A 22 -8.978 -4.809 -3.664 1.00 1.28 O ATOM 0 H GLU A 22 -5.715 -8.632 -3.070 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.261 -6.054 -2.873 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.619 -6.851 -1.175 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.087 -5.250 -1.649 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -6.747 -5.793 -4.012 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -7.396 -7.317 -3.438 1.00 0.35 H new ATOM 315 N VAL A 23 -3.666 -6.413 -0.315 1.00 0.16 N ATOM 316 CA VAL A 23 -3.015 -6.787 0.933 1.00 0.17 C ATOM 317 C VAL A 23 -3.656 -6.103 2.125 1.00 0.16 C ATOM 318 O VAL A 23 -4.037 -4.932 2.064 1.00 0.21 O ATOM 319 CB VAL A 23 -1.500 -6.483 0.937 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.741 -7.527 0.143 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.214 -5.087 0.402 1.00 0.20 C ATOM 0 H VAL A 23 -3.753 -5.408 -0.466 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.147 -7.866 1.014 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.157 -6.520 1.971 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.324 -7.293 0.159 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -0.904 -8.510 0.585 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.096 -7.530 -0.887 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.140 -4.904 0.418 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.580 -5.007 -0.621 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.717 -4.348 1.026 1.00 0.20 H new ATOM 331 N THR A 24 -3.779 -6.851 3.204 1.00 0.18 N ATOM 332 CA THR A 24 -4.321 -6.324 4.441 1.00 0.20 C ATOM 333 C THR A 24 -3.257 -5.527 5.191 1.00 0.25 C ATOM 334 O THR A 24 -2.189 -6.050 5.522 1.00 0.36 O ATOM 335 CB THR A 24 -4.848 -7.456 5.335 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.830 -8.214 4.620 1.00 0.31 O ATOM 337 CG2 THR A 24 -5.440 -6.908 6.624 1.00 0.29 C ATOM 0 H THR A 24 -3.508 -7.833 3.248 1.00 0.18 H new ATOM 0 HA THR A 24 -5.151 -5.664 4.190 1.00 0.20 H new ATOM 0 HB THR A 24 -4.013 -8.104 5.602 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.400 -8.980 4.186 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.805 -7.733 7.236 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.674 -6.360 7.172 1.00 0.29 H new ATOM 0 HG23 THR A 24 -6.267 -6.238 6.389 1.00 0.29 H new ATOM 345 N MET A 25 -3.558 -4.267 5.447 1.00 0.24 N ATOM 346 CA MET A 25 -2.639 -3.367 6.134 1.00 0.28 C ATOM 347 C MET A 25 -3.389 -2.647 7.246 1.00 0.21 C ATOM 348 O MET A 25 -4.607 -2.794 7.361 1.00 0.28 O ATOM 349 CB MET A 25 -2.067 -2.337 5.153 1.00 0.37 C ATOM 350 CG MET A 25 -3.109 -1.354 4.636 1.00 0.38 C ATOM 351 SD MET A 25 -2.385 0.060 3.778 1.00 0.60 S ATOM 352 CE MET A 25 -1.375 -0.755 2.546 1.00 1.10 C ATOM 0 H MET A 25 -4.445 -3.835 5.186 1.00 0.24 H new ATOM 0 HA MET A 25 -1.816 -3.946 6.552 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.267 -1.783 5.644 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.620 -2.860 4.308 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.786 -1.874 3.959 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.708 -0.996 5.473 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.066 -0.031 1.792 1.00 1.10 H new ATOM 0 HE2 MET A 25 -0.492 -1.181 3.023 1.00 1.10 H new ATOM 0 HE3 MET A 25 -1.950 -1.550 2.072 1.00 1.10 H new ATOM 360 N LYS A 26 -2.689 -1.852 8.045 1.00 0.24 N ATOM 361 CA LYS A 26 -3.358 -1.078 9.073 1.00 0.24 C ATOM 362 C LYS A 26 -2.631 0.228 9.341 1.00 0.14 C ATOM 363 O LYS A 26 -1.433 0.354 9.080 1.00 0.17 O ATOM 364 CB LYS A 26 -3.558 -1.873 10.389 1.00 0.42 C ATOM 365 CG LYS A 26 -2.286 -2.230 11.139 1.00 0.72 C ATOM 366 CD LYS A 26 -1.650 -3.491 10.591 1.00 0.82 C ATOM 367 CE LYS A 26 -0.439 -3.908 11.413 1.00 1.86 C ATOM 368 NZ LYS A 26 0.599 -2.848 11.459 1.00 2.97 N ATOM 0 H LYS A 26 -1.677 -1.729 8.001 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.351 -0.850 8.686 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -4.198 -1.290 11.051 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -4.093 -2.794 10.158 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -1.578 -1.405 11.069 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -2.513 -2.366 12.196 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -2.383 -4.297 10.587 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.350 -3.328 9.556 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -0.756 -4.148 12.428 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -0.010 -4.816 10.990 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 1.543 -3.285 11.449 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 0.497 -2.226 10.632 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 0.486 -2.289 12.328 1.00 2.97 H new ATOM 378 N LYS A 27 -3.400 1.199 9.828 1.00 0.17 N ATOM 379 CA LYS A 27 -2.903 2.518 10.187 1.00 0.21 C ATOM 380 C LYS A 27 -1.584 2.445 10.953 1.00 0.18 C ATOM 381 O LYS A 27 -1.472 1.746 11.961 1.00 0.24 O ATOM 382 CB LYS A 27 -3.961 3.230 11.027 1.00 0.34 C ATOM 383 CG LYS A 27 -3.484 4.524 11.647 1.00 0.76 C ATOM 384 CD LYS A 27 -4.432 5.657 11.339 1.00 1.95 C ATOM 385 CE LYS A 27 -3.928 6.972 11.904 1.00 2.75 C ATOM 386 NZ LYS A 27 -4.894 8.078 11.683 1.00 3.98 N ATOM 0 H LYS A 27 -4.401 1.086 9.985 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.708 3.074 9.270 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.829 3.437 10.401 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.293 2.560 11.820 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -3.396 4.403 12.727 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.490 4.766 11.272 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.555 5.747 10.260 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -5.415 5.434 11.754 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.743 6.860 12.972 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.975 7.225 11.440 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -4.512 8.958 12.084 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -5.052 8.202 10.663 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -5.796 7.849 12.148 1.00 3.98 H new ATOM 396 N GLY A 28 -0.586 3.163 10.454 1.00 0.21 N ATOM 397 CA GLY A 28 0.697 3.213 11.126 1.00 0.26 C ATOM 398 C GLY A 28 1.772 2.454 10.377 1.00 0.25 C ATOM 399 O GLY A 28 2.939 2.472 10.765 1.00 0.40 O ATOM 0 H GLY A 28 -0.643 3.711 9.596 1.00 0.21 H new ATOM 0 HA2 GLY A 28 1.003 4.253 11.241 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.595 2.798 12.129 1.00 0.26 H new ATOM 403 N ASP A 29 1.385 1.780 9.308 1.00 0.23 N ATOM 404 CA ASP A 29 2.338 1.045 8.496 1.00 0.24 C ATOM 405 C ASP A 29 2.881 1.911 7.377 1.00 0.20 C ATOM 406 O ASP A 29 2.169 2.749 6.820 1.00 0.20 O ATOM 407 CB ASP A 29 1.714 -0.222 7.912 1.00 0.29 C ATOM 408 CG ASP A 29 1.811 -1.395 8.861 1.00 0.66 C ATOM 409 OD1 ASP A 29 2.826 -1.510 9.577 1.00 1.08 O ATOM 410 OD2 ASP A 29 0.855 -2.201 8.916 1.00 1.39 O ATOM 0 H ASP A 29 0.420 1.727 8.983 1.00 0.23 H new ATOM 0 HA ASP A 29 3.161 0.755 9.150 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.667 -0.034 7.675 1.00 0.29 H new ATOM 0 HB3 ASP A 29 2.212 -0.472 6.975 1.00 0.29 H new ATOM 414 N ILE A 30 4.153 1.714 7.072 1.00 0.22 N ATOM 415 CA ILE A 30 4.798 2.417 5.981 1.00 0.20 C ATOM 416 C ILE A 30 4.942 1.474 4.795 1.00 0.21 C ATOM 417 O ILE A 30 5.668 0.480 4.853 1.00 0.28 O ATOM 418 CB ILE A 30 6.188 2.982 6.389 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.063 4.231 7.279 1.00 0.31 C ATOM 420 CG2 ILE A 30 7.012 3.316 5.157 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.401 3.994 8.619 1.00 0.28 C ATOM 0 H ILE A 30 4.762 1.066 7.571 1.00 0.22 H new ATOM 0 HA ILE A 30 4.174 3.268 5.710 1.00 0.20 H new ATOM 0 HB ILE A 30 6.691 2.205 6.964 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.059 4.639 7.449 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.496 4.989 6.739 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.981 3.710 5.463 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.158 2.415 4.562 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.489 4.063 4.561 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.358 4.931 9.174 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.390 3.618 8.464 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.977 3.262 9.185 1.00 0.28 H new ATOM 432 N LEU A 31 4.227 1.782 3.731 1.00 0.18 N ATOM 433 CA LEU A 31 4.187 0.919 2.564 1.00 0.25 C ATOM 434 C LEU A 31 5.123 1.425 1.482 1.00 0.17 C ATOM 435 O LEU A 31 5.355 2.628 1.359 1.00 0.17 O ATOM 436 CB LEU A 31 2.764 0.842 2.010 1.00 0.40 C ATOM 437 CG LEU A 31 1.833 -0.182 2.666 1.00 0.30 C ATOM 438 CD1 LEU A 31 2.238 -1.590 2.279 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.801 -0.023 4.184 1.00 0.38 C ATOM 0 H LEU A 31 3.663 2.628 3.649 1.00 0.18 H new ATOM 0 HA LEU A 31 4.511 -0.075 2.872 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.307 1.827 2.102 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.824 0.617 0.945 1.00 0.40 H new ATOM 0 HG LEU A 31 0.823 0.003 2.299 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.566 -2.305 2.754 1.00 0.54 H new ATOM 0 HD12 LEU A 31 2.180 -1.701 1.196 1.00 0.54 H new ATOM 0 HD13 LEU A 31 3.260 -1.778 2.608 1.00 0.54 H new ATOM 0 HD21 LEU A 31 1.130 -0.767 4.614 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.804 -0.164 4.586 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.446 0.976 4.438 1.00 0.38 H new ATOM 450 N THR A 32 5.656 0.500 0.707 1.00 0.18 N ATOM 451 CA THR A 32 6.492 0.845 -0.427 1.00 0.17 C ATOM 452 C THR A 32 5.667 0.813 -1.704 1.00 0.15 C ATOM 453 O THR A 32 5.029 -0.195 -2.009 1.00 0.23 O ATOM 454 CB THR A 32 7.680 -0.125 -0.566 1.00 0.24 C ATOM 455 OG1 THR A 32 8.376 -0.219 0.679 1.00 0.37 O ATOM 456 CG2 THR A 32 8.635 0.346 -1.649 1.00 0.27 C ATOM 0 H THR A 32 5.524 -0.502 0.843 1.00 0.18 H new ATOM 0 HA THR A 32 6.884 1.848 -0.260 1.00 0.17 H new ATOM 0 HB THR A 32 7.294 -1.106 -0.844 1.00 0.24 H new ATOM 0 HG1 THR A 32 7.990 -0.942 1.216 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.467 -0.354 -1.730 1.00 0.27 H new ATOM 0 HG22 THR A 32 8.108 0.396 -2.602 1.00 0.27 H new ATOM 0 HG23 THR A 32 9.016 1.335 -1.393 1.00 0.27 H new ATOM 464 N LEU A 33 5.667 1.913 -2.438 1.00 0.15 N ATOM 465 CA LEU A 33 4.898 2.002 -3.668 1.00 0.17 C ATOM 466 C LEU A 33 5.539 1.197 -4.784 1.00 0.18 C ATOM 467 O LEU A 33 6.715 1.377 -5.113 1.00 0.26 O ATOM 468 CB LEU A 33 4.724 3.455 -4.102 1.00 0.22 C ATOM 469 CG LEU A 33 3.483 4.145 -3.546 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.466 5.605 -3.958 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.223 3.440 -4.031 1.00 0.23 C ATOM 0 H LEU A 33 6.191 2.756 -2.204 1.00 0.15 H new ATOM 0 HA LEU A 33 3.914 1.579 -3.465 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.604 4.019 -3.794 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.686 3.492 -5.191 1.00 0.22 H new ATOM 0 HG LEU A 33 3.511 4.091 -2.458 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.575 6.086 -3.555 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.355 6.103 -3.570 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.456 5.676 -5.046 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.345 3.944 -3.626 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.187 3.468 -5.120 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.234 2.403 -3.695 1.00 0.23 H new ATOM 482 N LEU A 34 4.757 0.298 -5.351 1.00 0.17 N ATOM 483 CA LEU A 34 5.205 -0.520 -6.462 1.00 0.18 C ATOM 484 C LEU A 34 4.589 -0.004 -7.753 1.00 0.21 C ATOM 485 O LEU A 34 5.258 0.098 -8.781 1.00 0.27 O ATOM 486 CB LEU A 34 4.802 -1.979 -6.237 1.00 0.18 C ATOM 487 CG LEU A 34 5.172 -2.558 -4.871 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.712 -4.000 -4.776 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.669 -2.456 -4.623 1.00 0.20 C ATOM 0 H LEU A 34 3.798 0.115 -5.056 1.00 0.17 H new ATOM 0 HA LEU A 34 6.291 -0.464 -6.533 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.723 -2.065 -6.369 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.268 -2.590 -7.010 1.00 0.18 H new ATOM 0 HG LEU A 34 4.666 -1.976 -4.101 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.980 -4.404 -3.800 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.630 -4.046 -4.903 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.195 -4.588 -5.557 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.905 -2.875 -3.645 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.204 -3.011 -5.394 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.972 -1.409 -4.652 1.00 0.20 H new ATOM 500 N ASN A 35 3.307 0.335 -7.686 1.00 0.24 N ATOM 501 CA ASN A 35 2.577 0.849 -8.836 1.00 0.27 C ATOM 502 C ASN A 35 1.532 1.850 -8.374 1.00 0.22 C ATOM 503 O ASN A 35 0.579 1.486 -7.682 1.00 0.25 O ATOM 504 CB ASN A 35 1.903 -0.298 -9.597 1.00 0.35 C ATOM 505 CG ASN A 35 1.269 0.140 -10.908 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.771 1.260 -11.041 1.00 0.53 O ATOM 507 ND2 ASN A 35 1.295 -0.742 -11.893 1.00 0.82 N ATOM 0 H ASN A 35 2.747 0.261 -6.836 1.00 0.24 H new ATOM 0 HA ASN A 35 3.279 1.345 -9.506 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.642 -1.073 -9.800 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.137 -0.745 -8.963 1.00 0.35 H new ATOM 0 HD21 ASN A 35 0.894 -0.505 -12.801 1.00 0.82 H new ATOM 0 HD22 ASN A 35 1.716 -1.659 -11.745 1.00 0.82 H new ATOM 513 N SER A 36 1.711 3.104 -8.753 1.00 0.23 N ATOM 514 CA SER A 36 0.789 4.149 -8.353 1.00 0.22 C ATOM 515 C SER A 36 0.265 4.917 -9.563 1.00 0.26 C ATOM 516 O SER A 36 -0.171 6.062 -9.440 1.00 0.31 O ATOM 517 CB SER A 36 1.477 5.096 -7.370 1.00 0.29 C ATOM 518 OG SER A 36 2.728 5.552 -7.874 1.00 0.64 O ATOM 0 H SER A 36 2.485 3.421 -9.336 1.00 0.23 H new ATOM 0 HA SER A 36 -0.067 3.686 -7.862 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.830 5.951 -7.173 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.631 4.586 -6.419 1.00 0.29 H new ATOM 0 HG SER A 36 3.142 6.157 -7.223 1.00 0.64 H new ATOM 523 N THR A 37 0.286 4.282 -10.734 1.00 0.28 N ATOM 524 CA THR A 37 -0.202 4.937 -11.941 1.00 0.35 C ATOM 525 C THR A 37 -1.730 4.851 -12.007 1.00 0.30 C ATOM 526 O THR A 37 -2.376 5.512 -12.825 1.00 0.36 O ATOM 527 CB THR A 37 0.432 4.354 -13.227 1.00 0.44 C ATOM 528 OG1 THR A 37 0.167 5.220 -14.335 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.096 2.962 -13.541 1.00 0.46 C ATOM 0 H THR A 37 0.630 3.331 -10.870 1.00 0.28 H new ATOM 0 HA THR A 37 0.098 5.983 -11.887 1.00 0.35 H new ATOM 0 HB THR A 37 1.506 4.278 -13.056 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.756 5.546 -14.282 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.375 2.591 -14.451 1.00 0.46 H new ATOM 0 HG22 THR A 37 0.134 2.291 -12.714 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.176 3.006 -13.684 1.00 0.46 H new ATOM 537 N ASN A 38 -2.301 4.045 -11.123 1.00 0.25 N ATOM 538 CA ASN A 38 -3.743 3.976 -10.971 1.00 0.25 C ATOM 539 C ASN A 38 -4.143 5.016 -9.938 1.00 0.27 C ATOM 540 O ASN A 38 -3.450 5.203 -8.948 1.00 0.39 O ATOM 541 CB ASN A 38 -4.167 2.568 -10.534 1.00 0.30 C ATOM 542 CG ASN A 38 -5.675 2.351 -10.512 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.450 3.271 -10.263 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.107 1.125 -10.765 1.00 0.32 N ATOM 0 H ASN A 38 -1.782 3.428 -10.498 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.243 4.181 -11.918 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.716 1.839 -11.207 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.768 2.373 -9.539 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.107 0.925 -10.756 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.440 0.381 -10.969 1.00 0.32 H new ATOM 550 N LYS A 39 -5.236 5.705 -10.177 1.00 0.26 N ATOM 551 CA LYS A 39 -5.621 6.828 -9.338 1.00 0.32 C ATOM 552 C LYS A 39 -6.703 6.441 -8.337 1.00 0.29 C ATOM 553 O LYS A 39 -7.243 7.290 -7.628 1.00 0.38 O ATOM 554 CB LYS A 39 -6.048 8.038 -10.189 1.00 0.47 C ATOM 555 CG LYS A 39 -6.908 7.718 -11.419 1.00 1.09 C ATOM 556 CD LYS A 39 -6.082 7.125 -12.562 1.00 1.58 C ATOM 557 CE LYS A 39 -4.888 8.005 -12.912 1.00 2.48 C ATOM 558 NZ LYS A 39 -4.037 7.397 -13.975 1.00 3.29 N ATOM 0 H LYS A 39 -5.878 5.511 -10.946 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.743 7.121 -8.763 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.600 8.729 -9.553 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.150 8.559 -10.522 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -7.694 7.016 -11.139 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -7.401 8.628 -11.763 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -5.732 6.132 -12.280 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -6.714 7.003 -13.442 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -5.242 8.980 -13.245 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -4.287 8.172 -12.018 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -3.611 8.150 -14.552 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -3.284 6.831 -13.535 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -4.621 6.786 -14.580 1.00 3.29 H new ATOM 568 N ASP A 40 -7.023 5.159 -8.282 1.00 0.25 N ATOM 569 CA ASP A 40 -7.905 4.645 -7.241 1.00 0.26 C ATOM 570 C ASP A 40 -7.234 3.532 -6.443 1.00 0.19 C ATOM 571 O ASP A 40 -7.485 3.382 -5.245 1.00 0.21 O ATOM 572 CB ASP A 40 -9.228 4.142 -7.825 1.00 0.33 C ATOM 573 CG ASP A 40 -10.179 5.269 -8.164 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.790 5.843 -7.237 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.317 5.590 -9.361 1.00 1.47 O ATOM 0 H ASP A 40 -6.689 4.456 -8.941 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.118 5.475 -6.568 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.026 3.559 -8.724 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.705 3.471 -7.110 1.00 0.33 H new ATOM 579 N TRP A 41 -6.372 2.762 -7.095 1.00 0.15 N ATOM 580 CA TRP A 41 -5.710 1.639 -6.443 1.00 0.13 C ATOM 581 C TRP A 41 -4.197 1.754 -6.579 1.00 0.12 C ATOM 582 O TRP A 41 -3.677 1.933 -7.677 1.00 0.15 O ATOM 583 CB TRP A 41 -6.181 0.310 -7.047 1.00 0.16 C ATOM 584 CG TRP A 41 -7.646 0.050 -6.864 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.651 0.411 -7.714 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.270 -0.622 -5.764 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.861 0.000 -7.213 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.655 -0.634 -6.016 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.795 -1.217 -4.591 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.565 -1.218 -5.138 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.696 -1.793 -3.724 1.00 0.22 C ATOM 592 CH2 TRP A 41 -10.069 -1.791 -3.999 1.00 0.26 C ATOM 0 H TRP A 41 -6.115 2.894 -8.073 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.974 1.662 -5.386 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -5.950 0.303 -8.112 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.617 -0.505 -6.594 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.514 0.942 -8.644 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.767 0.143 -7.659 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.738 -1.225 -4.369 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.624 -1.218 -5.349 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.338 -2.255 -2.816 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.750 -2.251 -3.298 1.00 0.26 H new ATOM 602 N TRP A 42 -3.499 1.646 -5.463 1.00 0.10 N ATOM 603 CA TRP A 42 -2.045 1.693 -5.462 1.00 0.11 C ATOM 604 C TRP A 42 -1.488 0.353 -5.013 1.00 0.12 C ATOM 605 O TRP A 42 -1.839 -0.144 -3.947 1.00 0.17 O ATOM 606 CB TRP A 42 -1.526 2.820 -4.553 1.00 0.12 C ATOM 607 CG TRP A 42 -1.612 4.183 -5.180 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.208 4.493 -6.360 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.075 5.413 -4.674 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.077 5.830 -6.626 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.386 6.418 -5.606 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.363 5.763 -3.528 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.008 7.744 -5.427 1.00 0.24 C ATOM 614 CZ3 TRP A 42 0.014 7.083 -3.351 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.308 8.058 -4.296 1.00 0.26 C ATOM 0 H TRP A 42 -3.917 1.524 -4.540 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.707 1.901 -6.477 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.097 2.819 -3.624 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.488 2.615 -4.289 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.714 3.785 -6.999 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.437 6.309 -7.452 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.110 5.016 -2.790 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.259 8.500 -6.157 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.567 7.363 -2.466 1.00 0.24 H new ATOM 0 HH2 TRP A 42 0.002 9.079 -4.131 1.00 0.26 H new ATOM 625 N LYS A 43 -0.641 -0.246 -5.840 1.00 0.14 N ATOM 626 CA LYS A 43 -0.019 -1.511 -5.487 1.00 0.17 C ATOM 627 C LYS A 43 1.206 -1.246 -4.634 1.00 0.13 C ATOM 628 O LYS A 43 2.131 -0.548 -5.058 1.00 0.16 O ATOM 629 CB LYS A 43 0.366 -2.319 -6.733 1.00 0.27 C ATOM 630 CG LYS A 43 0.973 -3.679 -6.396 1.00 0.29 C ATOM 631 CD LYS A 43 1.267 -4.527 -7.637 1.00 0.47 C ATOM 632 CE LYS A 43 1.677 -3.709 -8.858 1.00 0.94 C ATOM 633 NZ LYS A 43 1.914 -4.587 -10.034 1.00 1.75 N ATOM 0 H LYS A 43 -0.372 0.122 -6.752 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.740 -2.104 -4.924 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.519 -2.465 -7.353 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.079 -1.746 -7.326 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.897 -3.530 -5.837 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.290 -4.224 -5.744 1.00 0.29 H new ATOM 0 HD2 LYS A 43 2.062 -5.235 -7.402 1.00 0.47 H new ATOM 0 HD3 LYS A 43 0.381 -5.112 -7.884 1.00 0.47 H new ATOM 0 HE2 LYS A 43 0.898 -2.984 -9.093 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.582 -3.143 -8.634 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.191 -4.006 -10.851 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 2.674 -5.262 -9.815 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 1.043 -5.108 -10.260 1.00 1.75 H new ATOM 643 N VAL A 44 1.200 -1.792 -3.434 1.00 0.13 N ATOM 644 CA VAL A 44 2.259 -1.552 -2.472 1.00 0.12 C ATOM 645 C VAL A 44 2.793 -2.862 -1.912 1.00 0.12 C ATOM 646 O VAL A 44 2.173 -3.916 -2.072 1.00 0.16 O ATOM 647 CB VAL A 44 1.761 -0.671 -1.307 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.500 0.753 -1.776 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.504 -1.271 -0.692 1.00 0.17 C ATOM 0 H VAL A 44 0.464 -2.413 -3.098 1.00 0.13 H new ATOM 0 HA VAL A 44 3.060 -1.032 -2.997 1.00 0.12 H new ATOM 0 HB VAL A 44 2.540 -0.637 -0.545 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.150 1.354 -0.937 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.422 1.181 -2.169 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.741 0.745 -2.558 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.163 -0.640 0.129 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.277 -1.334 -1.450 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.725 -2.269 -0.314 1.00 0.17 H new ATOM 659 N GLU A 45 3.945 -2.788 -1.269 1.00 0.16 N ATOM 660 CA GLU A 45 4.565 -3.961 -0.669 1.00 0.24 C ATOM 661 C GLU A 45 4.754 -3.751 0.829 1.00 0.25 C ATOM 662 O GLU A 45 5.352 -2.759 1.256 1.00 0.27 O ATOM 663 CB GLU A 45 5.920 -4.238 -1.330 1.00 0.39 C ATOM 664 CG GLU A 45 6.560 -5.551 -0.903 1.00 0.58 C ATOM 665 CD GLU A 45 7.926 -5.771 -1.529 1.00 0.81 C ATOM 666 OE1 GLU A 45 7.994 -6.359 -2.626 1.00 0.94 O ATOM 667 OE2 GLU A 45 8.939 -5.341 -0.937 1.00 1.06 O ATOM 0 H GLU A 45 4.474 -1.924 -1.148 1.00 0.16 H new ATOM 0 HA GLU A 45 3.910 -4.818 -0.826 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.790 -4.244 -2.412 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.601 -3.420 -1.095 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.656 -5.567 0.183 1.00 0.58 H new ATOM 0 HG3 GLU A 45 5.903 -6.376 -1.177 1.00 0.58 H new ATOM 672 N VAL A 46 4.219 -4.669 1.625 1.00 0.29 N ATOM 673 CA VAL A 46 4.465 -4.665 3.063 1.00 0.36 C ATOM 674 C VAL A 46 5.342 -5.831 3.415 1.00 0.47 C ATOM 675 O VAL A 46 4.887 -6.961 3.324 1.00 0.62 O ATOM 676 CB VAL A 46 3.192 -4.795 3.922 1.00 0.39 C ATOM 677 CG1 VAL A 46 3.032 -3.575 4.807 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.959 -5.039 3.069 1.00 0.40 C ATOM 0 H VAL A 46 3.614 -5.424 1.301 1.00 0.29 H new ATOM 0 HA VAL A 46 4.923 -3.700 3.279 1.00 0.36 H new ATOM 0 HB VAL A 46 3.302 -5.669 4.564 1.00 0.39 H new ATOM 0 HG11 VAL A 46 2.129 -3.678 5.409 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.898 -3.485 5.463 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.954 -2.683 4.186 1.00 0.42 H new ATOM 0 HG21 VAL A 46 1.083 -5.125 3.712 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.823 -4.206 2.380 1.00 0.40 H new ATOM 0 HG23 VAL A 46 2.085 -5.962 2.503 1.00 0.40 H new ATOM 688 N ASN A 47 6.573 -5.531 3.826 1.00 0.64 N ATOM 689 CA ASN A 47 7.604 -6.516 4.205 1.00 0.80 C ATOM 690 C ASN A 47 7.888 -7.544 3.112 1.00 0.79 C ATOM 691 O ASN A 47 8.996 -7.618 2.584 1.00 1.08 O ATOM 692 CB ASN A 47 7.303 -7.210 5.555 1.00 0.94 C ATOM 693 CG ASN A 47 5.892 -7.751 5.736 1.00 1.34 C ATOM 694 OD1 ASN A 47 5.589 -8.884 5.351 1.00 2.23 O ATOM 695 ND2 ASN A 47 5.020 -6.955 6.342 1.00 1.20 N ATOM 0 H ASN A 47 6.898 -4.568 3.910 1.00 0.64 H new ATOM 0 HA ASN A 47 8.515 -5.931 4.334 1.00 0.80 H new ATOM 0 HB2 ASN A 47 8.004 -8.035 5.679 1.00 0.94 H new ATOM 0 HB3 ASN A 47 7.502 -6.499 6.357 1.00 0.94 H new ATOM 0 HD21 ASN A 47 4.065 -7.274 6.503 1.00 1.20 H new ATOM 0 HD22 ASN A 47 5.305 -6.024 6.647 1.00 1.20 H new ATOM 701 N ASP A 48 6.892 -8.323 2.788 1.00 0.75 N ATOM 702 CA ASP A 48 7.015 -9.379 1.780 1.00 0.75 C ATOM 703 C ASP A 48 5.732 -9.520 0.958 1.00 0.61 C ATOM 704 O ASP A 48 5.704 -10.193 -0.075 1.00 0.73 O ATOM 705 CB ASP A 48 7.347 -10.712 2.455 1.00 0.89 C ATOM 706 CG ASP A 48 7.563 -11.834 1.461 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.588 -11.817 0.747 1.00 2.20 O ATOM 708 OD2 ASP A 48 6.705 -12.738 1.381 1.00 2.11 O ATOM 0 H ASP A 48 5.965 -8.256 3.207 1.00 0.75 H new ATOM 0 HA ASP A 48 7.823 -9.102 1.102 1.00 0.75 H new ATOM 0 HB2 ASP A 48 8.244 -10.593 3.063 1.00 0.89 H new ATOM 0 HB3 ASP A 48 6.537 -10.983 3.132 1.00 0.89 H new ATOM 712 N ARG A 49 4.675 -8.870 1.412 1.00 0.47 N ATOM 713 CA ARG A 49 3.361 -9.020 0.803 1.00 0.43 C ATOM 714 C ARG A 49 3.112 -7.921 -0.224 1.00 0.32 C ATOM 715 O ARG A 49 2.988 -6.748 0.126 1.00 0.35 O ATOM 716 CB ARG A 49 2.263 -8.980 1.876 1.00 0.55 C ATOM 717 CG ARG A 49 2.340 -10.094 2.923 1.00 0.70 C ATOM 718 CD ARG A 49 2.142 -11.474 2.314 1.00 0.82 C ATOM 719 NE ARG A 49 3.342 -11.977 1.643 1.00 1.03 N ATOM 720 CZ ARG A 49 3.322 -12.763 0.566 1.00 1.69 C ATOM 721 NH1 ARG A 49 2.170 -13.080 -0.014 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.458 -13.226 0.064 1.00 2.06 N ATOM 0 H ARG A 49 4.700 -8.229 2.205 1.00 0.47 H new ATOM 0 HA ARG A 49 3.334 -9.986 0.299 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.310 -8.018 2.387 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.292 -9.032 1.383 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.309 -10.055 3.421 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.581 -9.924 3.687 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.850 -12.173 3.098 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.321 -11.436 1.598 1.00 0.82 H new ATOM 0 HE ARG A 49 4.250 -11.710 2.023 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.293 -12.722 0.364 1.00 2.15 H new ATOM 0 HH12 ARG A 49 2.162 -13.682 -0.838 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.346 -12.981 0.502 1.00 2.06 H new ATOM 0 HH22 ARG A 49 4.444 -13.827 -0.760 1.00 2.06 H new ATOM 733 N GLN A 50 3.058 -8.312 -1.491 1.00 0.29 N ATOM 734 CA GLN A 50 2.752 -7.384 -2.573 1.00 0.25 C ATOM 735 C GLN A 50 1.268 -7.429 -2.903 1.00 0.23 C ATOM 736 O GLN A 50 0.722 -8.498 -3.185 1.00 0.38 O ATOM 737 CB GLN A 50 3.560 -7.724 -3.822 1.00 0.36 C ATOM 738 CG GLN A 50 5.028 -7.345 -3.726 1.00 0.44 C ATOM 739 CD GLN A 50 5.818 -7.762 -4.957 1.00 0.65 C ATOM 740 OE1 GLN A 50 5.257 -7.913 -6.045 1.00 1.43 O ATOM 741 NE2 GLN A 50 7.131 -7.897 -4.820 1.00 1.40 N ATOM 0 H GLN A 50 3.223 -9.271 -1.796 1.00 0.29 H new ATOM 0 HA GLN A 50 3.019 -6.380 -2.242 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.483 -8.794 -4.013 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.118 -7.215 -4.679 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.114 -6.267 -3.591 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.464 -7.812 -2.843 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.565 -7.765 -3.906 1.00 1.40 H new ATOM 0 HE22 GLN A 50 7.707 -8.132 -5.629 1.00 1.40 H new ATOM 748 N GLY A 51 0.618 -6.277 -2.863 1.00 0.15 N ATOM 749 CA GLY A 51 -0.797 -6.229 -3.162 1.00 0.17 C ATOM 750 C GLY A 51 -1.302 -4.820 -3.376 1.00 0.18 C ATOM 751 O GLY A 51 -0.629 -3.850 -3.036 1.00 0.30 O ATOM 0 H GLY A 51 1.042 -5.379 -2.630 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.995 -6.821 -4.055 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.352 -6.689 -2.345 1.00 0.17 H new ATOM 755 N PHE A 52 -2.483 -4.715 -3.954 1.00 0.12 N ATOM 756 CA PHE A 52 -3.123 -3.429 -4.178 1.00 0.12 C ATOM 757 C PHE A 52 -3.872 -2.968 -2.940 1.00 0.12 C ATOM 758 O PHE A 52 -4.374 -3.782 -2.159 1.00 0.11 O ATOM 759 CB PHE A 52 -4.099 -3.511 -5.350 1.00 0.12 C ATOM 760 CG PHE A 52 -3.440 -3.545 -6.699 1.00 0.12 C ATOM 761 CD1 PHE A 52 -2.954 -4.737 -7.215 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.302 -2.388 -7.445 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.342 -4.771 -8.454 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.690 -2.417 -8.683 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.230 -3.605 -9.198 1.00 0.15 C ATOM 0 H PHE A 52 -3.026 -5.514 -4.281 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.338 -2.709 -4.407 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.713 -4.405 -5.235 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.772 -2.655 -5.308 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.055 -5.648 -6.643 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.676 -1.453 -7.056 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -1.953 -5.701 -8.841 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.573 -1.504 -9.248 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.782 -3.631 -10.180 1.00 0.15 H new ATOM 774 N VAL A 53 -3.913 -1.657 -2.760 1.00 0.13 N ATOM 775 CA VAL A 53 -4.716 -1.035 -1.722 1.00 0.15 C ATOM 776 C VAL A 53 -5.308 0.269 -2.244 1.00 0.14 C ATOM 777 O VAL A 53 -4.834 0.815 -3.240 1.00 0.13 O ATOM 778 CB VAL A 53 -3.888 -0.742 -0.449 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.284 -2.018 0.103 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.799 0.281 -0.731 1.00 0.16 C ATOM 0 H VAL A 53 -3.389 -0.994 -3.331 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.509 -1.734 -1.457 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.561 -0.325 0.300 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.706 -1.789 0.998 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -4.080 -2.718 0.355 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.631 -2.465 -0.646 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.232 0.469 0.180 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.131 -0.102 -1.502 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.253 1.211 -1.074 1.00 0.16 H new ATOM 790 N PRO A 54 -6.372 0.763 -1.608 1.00 0.15 N ATOM 791 CA PRO A 54 -6.978 2.047 -1.964 1.00 0.13 C ATOM 792 C PRO A 54 -5.996 3.205 -1.833 1.00 0.12 C ATOM 793 O PRO A 54 -5.383 3.395 -0.781 1.00 0.12 O ATOM 794 CB PRO A 54 -8.104 2.207 -0.942 1.00 0.14 C ATOM 795 CG PRO A 54 -8.398 0.824 -0.482 1.00 0.18 C ATOM 796 CD PRO A 54 -7.087 0.104 -0.507 1.00 0.19 C ATOM 0 HA PRO A 54 -7.313 2.060 -3.001 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.797 2.843 -0.112 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -8.983 2.670 -1.391 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.824 0.827 0.521 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.124 0.340 -1.135 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.553 0.203 0.438 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.215 -0.963 -0.690 1.00 0.19 H new ATOM 801 N ALA A 55 -5.861 3.984 -2.897 1.00 0.13 N ATOM 802 CA ALA A 55 -5.014 5.174 -2.877 1.00 0.13 C ATOM 803 C ALA A 55 -5.541 6.182 -1.858 1.00 0.14 C ATOM 804 O ALA A 55 -4.792 6.990 -1.320 1.00 0.18 O ATOM 805 CB ALA A 55 -4.960 5.801 -4.259 1.00 0.15 C ATOM 0 H ALA A 55 -6.327 3.815 -3.788 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.005 4.881 -2.586 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.326 6.687 -4.232 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.550 5.083 -4.969 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -5.966 6.084 -4.570 1.00 0.15 H new ATOM 811 N ALA A 56 -6.841 6.109 -1.583 1.00 0.12 N ATOM 812 CA ALA A 56 -7.475 6.994 -0.614 1.00 0.13 C ATOM 813 C ALA A 56 -7.117 6.604 0.818 1.00 0.13 C ATOM 814 O ALA A 56 -7.425 7.324 1.767 1.00 0.20 O ATOM 815 CB ALA A 56 -8.984 6.970 -0.795 1.00 0.16 C ATOM 0 H ALA A 56 -7.477 5.442 -2.021 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.104 8.003 -0.791 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.448 7.634 -0.066 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.235 7.303 -1.802 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.352 5.955 -0.647 1.00 0.16 H new ATOM 821 N TYR A 57 -6.458 5.464 0.968 1.00 0.10 N ATOM 822 CA TYR A 57 -6.102 4.953 2.291 1.00 0.10 C ATOM 823 C TYR A 57 -4.634 5.191 2.576 1.00 0.12 C ATOM 824 O TYR A 57 -4.118 4.788 3.618 1.00 0.15 O ATOM 825 CB TYR A 57 -6.400 3.454 2.399 1.00 0.10 C ATOM 826 CG TYR A 57 -7.839 3.118 2.703 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.876 3.622 1.928 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.159 2.289 3.769 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.189 3.310 2.208 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.469 1.970 4.053 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.482 2.482 3.272 1.00 0.17 C ATOM 832 OH TYR A 57 -11.792 2.162 3.554 1.00 0.22 O ATOM 0 H TYR A 57 -6.158 4.873 0.193 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.705 5.488 3.024 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.119 2.973 1.462 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.769 3.027 3.178 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.650 4.268 1.093 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.369 1.887 4.386 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -10.984 3.712 1.598 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.701 1.321 4.885 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.823 1.569 4.333 1.00 0.22 H new ATOM 841 N VAL A 58 -3.973 5.863 1.659 1.00 0.15 N ATOM 842 CA VAL A 58 -2.539 6.027 1.732 1.00 0.17 C ATOM 843 C VAL A 58 -2.143 7.456 1.370 1.00 0.23 C ATOM 844 O VAL A 58 -2.806 8.109 0.562 1.00 0.30 O ATOM 845 CB VAL A 58 -1.859 4.993 0.802 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.940 5.649 -0.208 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.111 3.946 1.614 1.00 0.19 C ATOM 0 H VAL A 58 -4.409 6.306 0.851 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.202 5.849 2.753 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.651 4.497 0.240 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.486 4.884 -0.838 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.514 6.337 -0.829 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.158 6.199 0.315 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.641 3.230 0.940 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.345 4.433 2.218 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.810 3.424 2.267 1.00 0.19 H new ATOM 857 N LYS A 59 -1.088 7.953 2.000 1.00 0.23 N ATOM 858 CA LYS A 59 -0.583 9.284 1.699 1.00 0.29 C ATOM 859 C LYS A 59 0.923 9.230 1.494 1.00 0.22 C ATOM 860 O LYS A 59 1.623 8.504 2.205 1.00 0.19 O ATOM 861 CB LYS A 59 -0.911 10.269 2.836 1.00 0.40 C ATOM 862 CG LYS A 59 -0.657 11.733 2.484 1.00 0.59 C ATOM 863 CD LYS A 59 -0.631 12.628 3.713 1.00 0.75 C ATOM 864 CE LYS A 59 0.669 12.472 4.481 1.00 0.83 C ATOM 865 NZ LYS A 59 0.777 13.451 5.591 1.00 1.14 N ATOM 0 H LYS A 59 -0.566 7.455 2.721 1.00 0.23 H new ATOM 0 HA LYS A 59 -1.067 9.633 0.787 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.958 10.150 3.115 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.316 10.008 3.711 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.293 11.818 1.956 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.433 12.080 1.802 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.755 13.668 3.411 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.471 12.382 4.362 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.735 11.460 4.882 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.510 12.601 3.800 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.678 13.311 6.090 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.740 14.417 5.207 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.012 13.312 6.255 1.00 1.14 H new ATOM 875 N LYS A 60 1.405 9.974 0.509 1.00 0.29 N ATOM 876 CA LYS A 60 2.834 10.109 0.273 1.00 0.28 C ATOM 877 C LYS A 60 3.546 10.590 1.525 1.00 0.28 C ATOM 878 O LYS A 60 3.181 11.617 2.100 1.00 0.32 O ATOM 879 CB LYS A 60 3.108 11.112 -0.850 1.00 0.35 C ATOM 880 CG LYS A 60 2.826 10.594 -2.247 1.00 0.65 C ATOM 881 CD LYS A 60 3.791 9.486 -2.624 1.00 0.52 C ATOM 882 CE LYS A 60 4.381 9.704 -4.013 1.00 1.02 C ATOM 883 NZ LYS A 60 5.307 10.870 -4.043 1.00 1.62 N ATOM 0 H LYS A 60 0.822 10.497 -0.144 1.00 0.29 H new ATOM 0 HA LYS A 60 3.208 9.125 -0.010 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.503 12.002 -0.679 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.152 11.421 -0.796 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.803 10.223 -2.301 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.907 11.411 -2.964 1.00 0.65 H new ATOM 0 HD2 LYS A 60 4.595 9.438 -1.890 1.00 0.52 H new ATOM 0 HD3 LYS A 60 3.274 8.527 -2.594 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.916 8.807 -4.326 1.00 1.02 H new ATOM 0 HE3 LYS A 60 3.575 9.861 -4.730 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 6.010 10.735 -4.797 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.765 11.739 -4.226 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.793 10.951 -3.127 1.00 1.62 H new ATOM 893 N LEU A 61 4.547 9.842 1.954 1.00 0.32 N ATOM 894 CA LEU A 61 5.459 10.333 2.968 1.00 0.41 C ATOM 895 C LEU A 61 6.450 11.270 2.300 1.00 0.65 C ATOM 896 O LEU A 61 6.879 12.270 2.875 1.00 0.95 O ATOM 897 CB LEU A 61 6.198 9.179 3.652 1.00 0.39 C ATOM 898 CG LEU A 61 5.320 8.196 4.434 1.00 0.37 C ATOM 899 CD1 LEU A 61 6.138 6.993 4.870 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.697 8.866 5.651 1.00 0.46 C ATOM 0 H LEU A 61 4.747 8.900 1.618 1.00 0.32 H new ATOM 0 HA LEU A 61 4.897 10.861 3.738 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.746 8.622 2.892 1.00 0.39 H new ATOM 0 HB3 LEU A 61 6.937 9.599 4.334 1.00 0.39 H new ATOM 0 HG LEU A 61 4.517 7.865 3.775 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.502 6.303 5.424 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.541 6.489 3.991 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.958 7.323 5.508 1.00 0.50 H new ATOM 0 HD21 LEU A 61 4.079 8.145 6.187 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.486 9.229 6.310 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.079 9.704 5.329 1.00 0.46 H new ATOM 911 N ASP A 62 6.772 10.940 1.057 1.00 0.65 N ATOM 912 CA ASP A 62 7.676 11.732 0.245 1.00 0.91 C ATOM 913 C ASP A 62 7.070 11.944 -1.134 1.00 1.30 C ATOM 914 O ASP A 62 7.166 11.031 -1.984 1.00 1.77 O ATOM 915 CB ASP A 62 9.041 11.048 0.128 1.00 1.59 C ATOM 916 CG ASP A 62 9.838 11.121 1.414 1.00 2.26 C ATOM 917 OD1 ASP A 62 9.635 10.264 2.299 1.00 2.89 O ATOM 918 OD2 ASP A 62 10.672 12.042 1.548 1.00 2.71 O ATOM 919 OXT ASP A 62 6.474 13.015 -1.354 1.00 2.09 O ATOM 0 H ASP A 62 6.410 10.112 0.584 1.00 0.65 H new ATOM 0 HA ASP A 62 7.824 12.700 0.725 1.00 0.91 H new ATOM 0 HB2 ASP A 62 8.898 10.003 -0.148 1.00 1.59 H new ATOM 0 HB3 ASP A 62 9.610 11.515 -0.676 1.00 1.59 H new TER 923 ASP A 62