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 4 THR OG1 : rot 180:sc= 0.542 USER MOD Set 1.2: A 32 THR OG1 : rot 119:sc= 0.48 USER MOD Single : A 1 MET CE :methyl 143:sc= -0.107 (180deg=-0.553) USER MOD Single : A 1 MET N :NH3+ -179:sc= -0.337 (180deg=-0.342) USER MOD Single : A 6 LYS NZ :NH3+ 178:sc= 0.878 (180deg=0.875) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 81:sc= -2.15! USER MOD Single : A 16 GLN : amide:sc= -2.07! K(o=-2.1!,f=-0.17) USER MOD Single : A 18 LYS NZ :NH3+ -151:sc= -0.0853 (180deg=-0.192) USER MOD Single : A 19 SER OG : rot 76:sc= 0.253 USER MOD Single : A 24 THR OG1 : rot 84:sc= 0.973 USER MOD Single : A 25 MET CE :methyl -173:sc= -12.1! (180deg=-12.6!) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -1.75! (180deg=-2.83!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -2.36! C(o=-2.4!,f=-13!) USER MOD Single : A 36 SER OG : rot 170:sc= 0 USER MOD Single : A 37 THR OG1 : rot -29:sc= 0.173 USER MOD Single : A 38 ASN : amide:sc= 0.25 K(o=0.25,f=-9.6!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.38 X(o=-2.4,f=-2.8) USER MOD Single : A 50 GLN : amide:sc= 0.144 K(o=0.14,f=-0.55) 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+ 161:sc= 1.24 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.489 -6.957 -0.244 1.00 6.61 N ATOM 2 CA MET A 1 18.400 -7.258 0.714 1.00 6.45 C ATOM 3 C MET A 1 17.643 -5.984 1.082 1.00 5.72 C ATOM 4 O MET A 1 16.850 -5.970 2.026 1.00 6.03 O ATOM 5 CB MET A 1 18.971 -7.908 1.981 1.00 7.39 C ATOM 6 CG MET A 1 19.595 -9.274 1.744 1.00 7.93 C ATOM 7 SD MET A 1 20.339 -9.977 3.229 1.00 8.97 S ATOM 8 CE MET A 1 18.922 -10.052 4.324 1.00 9.50 C ATOM 0 H1 MET A 1 19.982 -7.837 -0.496 1.00 6.61 H new ATOM 0 H2 MET A 1 19.088 -6.527 -1.102 1.00 6.61 H new ATOM 0 H3 MET A 1 20.162 -6.296 0.193 1.00 6.61 H new ATOM 0 HA MET A 1 17.708 -7.953 0.238 1.00 6.45 H new ATOM 0 HB2 MET A 1 19.723 -7.246 2.410 1.00 7.39 H new ATOM 0 HB3 MET A 1 18.174 -8.006 2.718 1.00 7.39 H new ATOM 0 HG2 MET A 1 18.832 -9.956 1.369 1.00 7.93 H new ATOM 0 HG3 MET A 1 20.356 -9.190 0.968 1.00 7.93 H new ATOM 0 HE1 MET A 1 18.979 -10.956 4.931 1.00 9.50 H new ATOM 0 HE2 MET A 1 18.918 -9.177 4.974 1.00 9.50 H new ATOM 0 HE3 MET A 1 18.006 -10.069 3.733 1.00 9.50 H new ATOM 18 N ASP A 2 17.882 -4.915 0.331 1.00 5.02 N ATOM 19 CA ASP A 2 17.218 -3.635 0.608 1.00 4.47 C ATOM 20 C ASP A 2 15.854 -3.594 -0.064 1.00 3.57 C ATOM 21 O ASP A 2 15.726 -3.169 -1.215 1.00 3.73 O ATOM 22 CB ASP A 2 18.046 -2.410 0.161 1.00 5.07 C ATOM 23 CG ASP A 2 19.466 -2.433 0.690 1.00 5.46 C ATOM 24 OD1 ASP A 2 20.336 -3.072 0.058 1.00 5.73 O ATOM 25 OD2 ASP A 2 19.721 -1.802 1.736 1.00 5.85 O ATOM 0 H ASP A 2 18.520 -4.902 -0.465 1.00 5.02 H new ATOM 0 HA ASP A 2 17.110 -3.574 1.691 1.00 4.47 H new ATOM 0 HB2 ASP A 2 18.070 -2.372 -0.928 1.00 5.07 H new ATOM 0 HB3 ASP A 2 17.552 -1.500 0.501 1.00 5.07 H new ATOM 29 N GLU A 3 14.834 -4.050 0.645 1.00 3.15 N ATOM 30 CA GLU A 3 13.486 -4.025 0.129 1.00 2.82 C ATOM 31 C GLU A 3 12.618 -3.208 1.065 1.00 2.56 C ATOM 32 O GLU A 3 13.110 -2.720 2.086 1.00 2.98 O ATOM 33 CB GLU A 3 12.930 -5.440 -0.056 1.00 3.39 C ATOM 34 CG GLU A 3 13.550 -6.187 -1.233 1.00 3.90 C ATOM 35 CD GLU A 3 12.912 -7.535 -1.470 1.00 4.43 C ATOM 36 OE1 GLU A 3 13.245 -8.491 -0.741 1.00 4.86 O ATOM 37 OE2 GLU A 3 12.079 -7.645 -2.394 1.00 4.85 O ATOM 0 H GLU A 3 14.921 -4.442 1.583 1.00 3.15 H new ATOM 0 HA GLU A 3 13.488 -3.561 -0.857 1.00 2.82 H new ATOM 0 HB2 GLU A 3 13.100 -6.011 0.857 1.00 3.39 H new ATOM 0 HB3 GLU A 3 11.851 -5.382 -0.200 1.00 3.39 H new ATOM 0 HG2 GLU A 3 13.454 -5.581 -2.134 1.00 3.90 H new ATOM 0 HG3 GLU A 3 14.616 -6.321 -1.052 1.00 3.90 H new ATOM 42 N THR A 4 11.349 -3.066 0.702 1.00 2.30 N ATOM 43 CA THR A 4 10.408 -2.141 1.356 1.00 2.03 C ATOM 44 C THR A 4 11.043 -0.750 1.540 1.00 2.04 C ATOM 45 O THR A 4 10.647 0.036 2.400 1.00 2.25 O ATOM 46 CB THR A 4 9.847 -2.708 2.700 1.00 2.19 C ATOM 47 OG1 THR A 4 8.651 -2.004 3.073 1.00 2.73 O ATOM 48 CG2 THR A 4 10.846 -2.613 3.845 1.00 2.37 C ATOM 0 H THR A 4 10.931 -3.594 -0.064 1.00 2.30 H new ATOM 0 HA THR A 4 9.550 -2.032 0.693 1.00 2.03 H new ATOM 0 HB THR A 4 9.636 -3.763 2.525 1.00 2.19 H new ATOM 0 HG1 THR A 4 8.307 -2.368 3.915 1.00 2.73 H new ATOM 0 HG21 THR A 4 10.400 -3.022 4.752 1.00 2.37 H new ATOM 0 HG22 THR A 4 11.742 -3.180 3.594 1.00 2.37 H new ATOM 0 HG23 THR A 4 11.112 -1.569 4.010 1.00 2.37 H new ATOM 56 N GLY A 5 12.001 -0.436 0.669 1.00 2.08 N ATOM 57 CA GLY A 5 12.701 0.828 0.741 1.00 2.26 C ATOM 58 C GLY A 5 12.644 1.573 -0.572 1.00 1.65 C ATOM 59 O GLY A 5 13.675 1.903 -1.157 1.00 1.89 O ATOM 0 H GLY A 5 12.304 -1.045 -0.091 1.00 2.08 H new ATOM 0 HA2 GLY A 5 12.263 1.442 1.528 1.00 2.26 H new ATOM 0 HA3 GLY A 5 13.741 0.653 1.015 1.00 2.26 H new ATOM 63 N LYS A 6 11.434 1.822 -1.038 1.00 1.20 N ATOM 64 CA LYS A 6 11.211 2.556 -2.274 1.00 0.93 C ATOM 65 C LYS A 6 10.398 3.794 -1.928 1.00 0.84 C ATOM 66 O LYS A 6 10.452 4.260 -0.789 1.00 1.37 O ATOM 67 CB LYS A 6 10.456 1.684 -3.305 1.00 1.17 C ATOM 68 CG LYS A 6 11.090 0.318 -3.618 1.00 1.47 C ATOM 69 CD LYS A 6 10.070 -0.625 -4.248 1.00 1.53 C ATOM 70 CE LYS A 6 10.625 -2.030 -4.451 1.00 2.09 C ATOM 71 NZ LYS A 6 10.879 -2.741 -3.167 1.00 2.44 N ATOM 0 H LYS A 6 10.578 1.522 -0.572 1.00 1.20 H new ATOM 0 HA LYS A 6 12.164 2.835 -2.724 1.00 0.93 H new ATOM 0 HB2 LYS A 6 9.443 1.518 -2.939 1.00 1.17 H new ATOM 0 HB3 LYS A 6 10.371 2.246 -4.235 1.00 1.17 H new ATOM 0 HG2 LYS A 6 11.934 0.451 -4.294 1.00 1.47 H new ATOM 0 HG3 LYS A 6 11.482 -0.124 -2.702 1.00 1.47 H new ATOM 0 HD2 LYS A 6 9.185 -0.675 -3.613 1.00 1.53 H new ATOM 0 HD3 LYS A 6 9.751 -0.221 -5.209 1.00 1.53 H new ATOM 0 HE2 LYS A 6 9.923 -2.610 -5.050 1.00 2.09 H new ATOM 0 HE3 LYS A 6 11.554 -1.970 -5.018 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 11.223 -3.702 -3.365 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 11.595 -2.223 -2.619 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 9.996 -2.795 -2.620 1.00 2.44 H new ATOM 81 N GLU A 7 9.684 4.346 -2.899 1.00 0.56 N ATOM 82 CA GLU A 7 8.730 5.418 -2.616 1.00 0.49 C ATOM 83 C GLU A 7 7.766 4.957 -1.533 1.00 0.37 C ATOM 84 O GLU A 7 7.008 4.012 -1.733 1.00 0.49 O ATOM 85 CB GLU A 7 7.936 5.830 -3.863 1.00 0.62 C ATOM 86 CG GLU A 7 8.761 6.506 -4.948 1.00 1.05 C ATOM 87 CD GLU A 7 9.627 5.544 -5.735 1.00 1.82 C ATOM 88 OE1 GLU A 7 10.778 5.285 -5.318 1.00 2.52 O ATOM 89 OE2 GLU A 7 9.169 5.051 -6.785 1.00 2.28 O ATOM 0 H GLU A 7 9.743 4.076 -3.881 1.00 0.56 H new ATOM 0 HA GLU A 7 9.295 6.288 -2.282 1.00 0.49 H new ATOM 0 HB2 GLU A 7 7.463 4.943 -4.285 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.136 6.505 -3.561 1.00 0.62 H new ATOM 0 HG2 GLU A 7 8.090 7.024 -5.634 1.00 1.05 H new ATOM 0 HG3 GLU A 7 9.397 7.264 -4.491 1.00 1.05 H new ATOM 94 N LEU A 8 7.808 5.601 -0.385 1.00 0.29 N ATOM 95 CA LEU A 8 7.036 5.141 0.751 1.00 0.21 C ATOM 96 C LEU A 8 5.736 5.909 0.903 1.00 0.19 C ATOM 97 O LEU A 8 5.596 7.048 0.445 1.00 0.25 O ATOM 98 CB LEU A 8 7.866 5.235 2.029 1.00 0.23 C ATOM 99 CG LEU A 8 9.064 4.284 2.082 1.00 0.28 C ATOM 100 CD1 LEU A 8 9.894 4.516 3.337 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.605 2.834 2.012 1.00 0.28 C ATOM 0 H LEU A 8 8.364 6.439 -0.214 1.00 0.29 H new ATOM 0 HA LEU A 8 6.777 4.098 0.571 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.226 6.258 2.138 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.219 5.032 2.882 1.00 0.23 H new ATOM 0 HG LEU A 8 9.692 4.492 1.216 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.738 3.826 3.348 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.263 5.542 3.345 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.276 4.346 4.219 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.473 2.175 2.051 1.00 0.28 H new ATOM 0 HD22 LEU A 8 7.948 2.619 2.855 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.065 2.668 1.080 1.00 0.28 H new ATOM 112 N VAL A 9 4.792 5.252 1.544 1.00 0.14 N ATOM 113 CA VAL A 9 3.479 5.816 1.814 1.00 0.13 C ATOM 114 C VAL A 9 3.049 5.495 3.232 1.00 0.12 C ATOM 115 O VAL A 9 3.551 4.555 3.852 1.00 0.14 O ATOM 116 CB VAL A 9 2.398 5.298 0.844 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.446 6.048 -0.469 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.541 3.806 0.607 1.00 0.18 C ATOM 0 H VAL A 9 4.912 4.303 1.897 1.00 0.14 H new ATOM 0 HA VAL A 9 3.573 6.893 1.675 1.00 0.13 H new ATOM 0 HB VAL A 9 1.428 5.476 1.308 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.674 5.664 -1.136 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.275 7.109 -0.288 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.424 5.912 -0.930 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.765 3.471 -0.081 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.521 3.598 0.177 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.440 3.276 1.554 1.00 0.18 H new ATOM 128 N LEU A 10 2.122 6.279 3.737 1.00 0.13 N ATOM 129 CA LEU A 10 1.593 6.082 5.073 1.00 0.14 C ATOM 130 C LEU A 10 0.184 5.518 4.991 1.00 0.12 C ATOM 131 O LEU A 10 -0.625 5.991 4.194 1.00 0.14 O ATOM 132 CB LEU A 10 1.565 7.409 5.828 1.00 0.19 C ATOM 133 CG LEU A 10 1.026 7.327 7.255 1.00 0.25 C ATOM 134 CD1 LEU A 10 2.078 6.760 8.193 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.547 8.691 7.723 1.00 0.59 C ATOM 0 H LEU A 10 1.714 7.069 3.237 1.00 0.13 H new ATOM 0 HA LEU A 10 2.236 5.381 5.605 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.577 7.813 5.860 1.00 0.19 H new ATOM 0 HB3 LEU A 10 0.957 8.117 5.266 1.00 0.19 H new ATOM 0 HG LEU A 10 0.172 6.650 7.265 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.675 6.710 9.204 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.358 5.759 7.864 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.958 7.404 8.185 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.166 8.613 8.741 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.378 9.396 7.699 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.247 9.043 7.065 1.00 0.59 H new ATOM 146 N ALA A 11 -0.104 4.509 5.800 1.00 0.13 N ATOM 147 CA ALA A 11 -1.440 3.937 5.845 1.00 0.13 C ATOM 148 C ALA A 11 -2.337 4.745 6.775 1.00 0.12 C ATOM 149 O ALA A 11 -2.113 4.781 7.988 1.00 0.15 O ATOM 150 CB ALA A 11 -1.392 2.490 6.304 1.00 0.16 C ATOM 0 H ALA A 11 0.567 4.071 6.431 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.854 3.970 4.837 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.403 2.083 6.330 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.784 1.908 5.611 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.954 2.439 7.301 1.00 0.16 H new ATOM 156 N LEU A 12 -3.336 5.404 6.206 1.00 0.12 N ATOM 157 CA LEU A 12 -4.262 6.210 6.985 1.00 0.14 C ATOM 158 C LEU A 12 -5.291 5.356 7.719 1.00 0.15 C ATOM 159 O LEU A 12 -5.678 5.676 8.841 1.00 0.21 O ATOM 160 CB LEU A 12 -4.985 7.216 6.090 1.00 0.17 C ATOM 161 CG LEU A 12 -4.172 8.451 5.694 1.00 0.22 C ATOM 162 CD1 LEU A 12 -3.014 8.080 4.788 1.00 0.51 C ATOM 163 CD2 LEU A 12 -5.067 9.488 5.027 1.00 0.56 C ATOM 0 H LEU A 12 -3.526 5.395 5.204 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.668 6.740 7.729 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.302 6.705 5.181 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.889 7.547 6.601 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.756 8.885 6.603 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.456 8.978 4.524 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.356 7.383 5.306 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.397 7.612 3.881 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.472 10.359 4.752 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.517 9.059 4.132 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.853 9.789 5.719 1.00 0.56 H new ATOM 174 N TYR A 13 -5.740 4.277 7.095 1.00 0.13 N ATOM 175 CA TYR A 13 -6.805 3.467 7.676 1.00 0.14 C ATOM 176 C TYR A 13 -6.397 2.004 7.735 1.00 0.16 C ATOM 177 O TYR A 13 -5.378 1.611 7.168 1.00 0.20 O ATOM 178 CB TYR A 13 -8.096 3.598 6.857 1.00 0.15 C ATOM 179 CG TYR A 13 -8.420 5.008 6.426 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.995 5.897 7.318 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.157 5.448 5.135 1.00 0.14 C ATOM 182 CE1 TYR A 13 -9.298 7.188 6.944 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.457 6.742 4.752 1.00 0.16 C ATOM 184 CZ TYR A 13 -9.006 7.595 5.607 1.00 0.20 C ATOM 185 OH TYR A 13 -9.322 8.896 5.290 1.00 0.25 O ATOM 0 H TYR A 13 -5.390 3.943 6.197 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.983 3.832 8.688 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.015 2.969 5.970 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.927 3.211 7.447 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -9.210 5.573 8.325 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.712 4.770 4.421 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.746 7.876 7.646 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.242 7.063 3.743 1.00 0.16 H new ATOM 0 HH TYR A 13 -9.082 9.073 4.356 1.00 0.25 H new ATOM 194 N ASP A 14 -7.202 1.201 8.416 1.00 0.17 N ATOM 195 CA ASP A 14 -6.978 -0.233 8.483 1.00 0.21 C ATOM 196 C ASP A 14 -7.747 -0.910 7.363 1.00 0.22 C ATOM 197 O ASP A 14 -8.976 -0.994 7.402 1.00 0.38 O ATOM 198 CB ASP A 14 -7.438 -0.800 9.833 1.00 0.30 C ATOM 199 CG ASP A 14 -6.743 -0.157 11.017 1.00 1.23 C ATOM 200 OD1 ASP A 14 -5.511 -0.304 11.151 1.00 1.92 O ATOM 201 OD2 ASP A 14 -7.437 0.502 11.822 1.00 1.78 O ATOM 0 H ASP A 14 -8.021 1.523 8.932 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.910 -0.424 8.377 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -8.514 -0.660 9.931 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -7.254 -1.874 9.851 1.00 0.30 H new ATOM 205 N TYR A 15 -7.029 -1.387 6.364 1.00 0.22 N ATOM 206 CA TYR A 15 -7.649 -2.016 5.215 1.00 0.20 C ATOM 207 C TYR A 15 -7.284 -3.489 5.168 1.00 0.22 C ATOM 208 O TYR A 15 -6.156 -3.864 5.491 1.00 0.29 O ATOM 209 CB TYR A 15 -7.210 -1.333 3.917 1.00 0.23 C ATOM 210 CG TYR A 15 -7.720 -2.035 2.678 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.066 -1.997 2.348 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.861 -2.752 1.853 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.545 -2.650 1.232 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.332 -3.410 0.733 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.676 -3.355 0.428 1.00 0.29 C ATOM 216 OH TYR A 15 -9.149 -4.008 -0.686 1.00 0.37 O ATOM 0 H TYR A 15 -6.010 -1.350 6.326 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.730 -1.914 5.312 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.566 -0.303 3.917 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.121 -1.294 3.884 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.751 -1.447 2.976 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.809 -2.795 2.091 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.597 -2.609 0.989 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.653 -3.963 0.101 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.252 -3.368 -1.421 1.00 0.37 H new ATOM 225 N GLN A 16 -8.223 -4.322 4.762 1.00 0.21 N ATOM 226 CA GLN A 16 -7.956 -5.738 4.637 1.00 0.27 C ATOM 227 C GLN A 16 -8.275 -6.210 3.233 1.00 0.25 C ATOM 228 O GLN A 16 -9.276 -5.800 2.639 1.00 0.27 O ATOM 229 CB GLN A 16 -8.737 -6.543 5.677 1.00 0.40 C ATOM 230 CG GLN A 16 -8.391 -8.024 5.672 1.00 0.73 C ATOM 231 CD GLN A 16 -8.644 -8.696 7.005 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.953 -9.885 7.069 1.00 1.44 O ATOM 233 NE2 GLN A 16 -8.507 -7.944 8.084 1.00 1.35 N ATOM 0 H GLN A 16 -9.172 -4.043 4.515 1.00 0.21 H new ATOM 0 HA GLN A 16 -6.895 -5.903 4.825 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -8.539 -6.134 6.668 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -9.805 -6.425 5.491 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -8.977 -8.526 4.902 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -7.341 -8.145 5.404 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -8.250 -6.961 7.991 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -8.659 -8.347 9.009 1.00 1.35 H new ATOM 240 N GLU A 17 -7.397 -7.052 2.711 1.00 0.24 N ATOM 241 CA GLU A 17 -7.505 -7.560 1.353 1.00 0.25 C ATOM 242 C GLU A 17 -8.841 -8.271 1.126 1.00 0.30 C ATOM 243 O GLU A 17 -9.278 -9.080 1.948 1.00 0.36 O ATOM 244 CB GLU A 17 -6.332 -8.500 1.077 1.00 0.28 C ATOM 245 CG GLU A 17 -6.245 -9.663 2.054 1.00 0.35 C ATOM 246 CD GLU A 17 -4.857 -10.256 2.139 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.027 -9.719 2.902 1.00 1.23 O ATOM 248 OE2 GLU A 17 -4.597 -11.271 1.463 1.00 0.86 O ATOM 0 H GLU A 17 -6.586 -7.404 3.220 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.469 -6.721 0.658 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.421 -8.892 0.064 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.403 -7.931 1.118 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.551 -9.324 3.044 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -6.948 -10.439 1.751 1.00 0.35 H new ATOM 253 N LYS A 18 -9.484 -7.951 0.017 1.00 0.41 N ATOM 254 CA LYS A 18 -10.770 -8.539 -0.319 1.00 0.51 C ATOM 255 C LYS A 18 -10.558 -9.680 -1.302 1.00 0.55 C ATOM 256 O LYS A 18 -11.166 -10.746 -1.186 1.00 0.68 O ATOM 257 CB LYS A 18 -11.695 -7.482 -0.931 1.00 0.64 C ATOM 258 CG LYS A 18 -11.940 -6.271 -0.030 1.00 0.96 C ATOM 259 CD LYS A 18 -12.705 -5.179 -0.763 1.00 1.03 C ATOM 260 CE LYS A 18 -11.960 -4.722 -2.009 1.00 1.00 C ATOM 261 NZ LYS A 18 -12.663 -3.622 -2.715 1.00 1.48 N ATOM 0 H LYS A 18 -9.135 -7.283 -0.670 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.238 -8.922 0.588 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.266 -7.140 -1.873 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.653 -7.946 -1.167 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.500 -6.580 0.853 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.986 -5.877 0.320 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.692 -5.548 -1.042 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -12.859 -4.330 -0.097 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -10.960 -4.391 -1.730 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.839 -5.567 -2.687 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.445 -3.667 -3.731 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -13.689 -3.720 -2.576 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -12.348 -2.707 -2.333 1.00 1.48 H new ATOM 271 N SER A 19 -9.683 -9.439 -2.262 1.00 0.60 N ATOM 272 CA SER A 19 -9.319 -10.428 -3.248 1.00 0.70 C ATOM 273 C SER A 19 -7.836 -10.741 -3.099 1.00 0.63 C ATOM 274 O SER A 19 -7.110 -9.986 -2.449 1.00 0.52 O ATOM 275 CB SER A 19 -9.605 -9.877 -4.648 1.00 0.85 C ATOM 276 OG SER A 19 -10.765 -9.064 -4.639 1.00 1.32 O ATOM 0 H SER A 19 -9.205 -8.545 -2.376 1.00 0.60 H new ATOM 0 HA SER A 19 -9.899 -11.339 -3.104 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.751 -9.297 -4.997 1.00 0.85 H new ATOM 0 HB3 SER A 19 -9.738 -10.701 -5.348 1.00 0.85 H new ATOM 0 HG SER A 19 -10.552 -8.195 -4.239 1.00 1.32 H new ATOM 281 N PRO A 20 -7.362 -11.850 -3.685 1.00 0.75 N ATOM 282 CA PRO A 20 -5.940 -12.222 -3.655 1.00 0.76 C ATOM 283 C PRO A 20 -5.020 -11.146 -4.240 1.00 0.63 C ATOM 284 O PRO A 20 -3.804 -11.193 -4.055 1.00 0.67 O ATOM 285 CB PRO A 20 -5.899 -13.487 -4.520 1.00 0.95 C ATOM 286 CG PRO A 20 -7.267 -14.051 -4.409 1.00 1.06 C ATOM 287 CD PRO A 20 -8.168 -12.856 -4.400 1.00 0.94 C ATOM 0 HA PRO A 20 -5.581 -12.360 -2.635 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -5.648 -13.254 -5.555 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -5.148 -14.191 -4.161 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -7.493 -14.711 -5.246 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -7.380 -14.640 -3.499 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -8.420 -12.531 -5.409 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -9.108 -13.061 -3.888 1.00 0.94 H new ATOM 292 N ALA A 21 -5.596 -10.181 -4.948 1.00 0.54 N ATOM 293 CA ALA A 21 -4.814 -9.113 -5.559 1.00 0.43 C ATOM 294 C ALA A 21 -4.469 -8.028 -4.544 1.00 0.29 C ATOM 295 O ALA A 21 -3.471 -7.323 -4.692 1.00 0.25 O ATOM 296 CB ALA A 21 -5.564 -8.510 -6.737 1.00 0.47 C ATOM 0 H ALA A 21 -6.601 -10.116 -5.113 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.882 -9.548 -5.919 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.965 -7.715 -7.181 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.751 -9.282 -7.483 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.514 -8.100 -6.393 1.00 0.47 H new ATOM 302 N GLU A 22 -5.286 -7.904 -3.510 1.00 0.28 N ATOM 303 CA GLU A 22 -5.076 -6.882 -2.492 1.00 0.22 C ATOM 304 C GLU A 22 -4.210 -7.421 -1.351 1.00 0.20 C ATOM 305 O GLU A 22 -4.031 -8.635 -1.215 1.00 0.25 O ATOM 306 CB GLU A 22 -6.416 -6.363 -1.933 1.00 0.26 C ATOM 307 CG GLU A 22 -7.279 -5.628 -2.950 1.00 0.35 C ATOM 308 CD GLU A 22 -8.206 -6.545 -3.712 1.00 0.92 C ATOM 309 OE1 GLU A 22 -9.209 -6.993 -3.122 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.939 -6.822 -4.899 1.00 1.28 O ATOM 0 H GLU A 22 -6.101 -8.497 -3.352 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.557 -6.050 -2.968 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.981 -7.206 -1.537 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.212 -5.694 -1.097 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.869 -4.869 -2.436 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.633 -5.105 -3.656 1.00 0.35 H new ATOM 315 N VAL A 23 -3.653 -6.513 -0.556 1.00 0.16 N ATOM 316 CA VAL A 23 -2.933 -6.884 0.660 1.00 0.17 C ATOM 317 C VAL A 23 -3.508 -6.144 1.867 1.00 0.16 C ATOM 318 O VAL A 23 -4.170 -5.115 1.723 1.00 0.21 O ATOM 319 CB VAL A 23 -1.415 -6.598 0.569 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.710 -7.636 -0.288 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.156 -5.200 0.036 1.00 0.20 C ATOM 0 H VAL A 23 -3.686 -5.509 -0.733 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.063 -7.960 0.778 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.007 -6.660 1.578 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.355 -7.408 -0.333 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -0.851 -8.625 0.148 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.127 -7.621 -1.295 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.082 -5.024 -0.018 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.590 -5.104 -0.959 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.610 -4.467 0.702 1.00 0.20 H new ATOM 331 N THR A 24 -3.263 -6.682 3.049 1.00 0.18 N ATOM 332 CA THR A 24 -3.755 -6.086 4.282 1.00 0.20 C ATOM 333 C THR A 24 -2.736 -5.114 4.879 1.00 0.25 C ATOM 334 O THR A 24 -1.547 -5.419 4.971 1.00 0.36 O ATOM 335 CB THR A 24 -4.093 -7.187 5.308 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.057 -8.086 4.739 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.645 -6.598 6.601 1.00 0.29 C ATOM 0 H THR A 24 -2.722 -7.537 3.183 1.00 0.18 H new ATOM 0 HA THR A 24 -4.658 -5.525 4.043 1.00 0.20 H new ATOM 0 HB THR A 24 -3.174 -7.722 5.549 1.00 0.26 H new ATOM 0 HG1 THR A 24 -4.596 -8.758 4.195 1.00 0.31 H new ATOM 0 HG21 THR A 24 -4.872 -7.403 7.300 1.00 0.29 H new ATOM 0 HG22 THR A 24 -3.904 -5.932 7.043 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.555 -6.037 6.386 1.00 0.29 H new ATOM 345 N MET A 25 -3.214 -3.939 5.272 1.00 0.24 N ATOM 346 CA MET A 25 -2.376 -2.944 5.929 1.00 0.28 C ATOM 347 C MET A 25 -3.111 -2.387 7.140 1.00 0.21 C ATOM 348 O MET A 25 -4.332 -2.522 7.248 1.00 0.28 O ATOM 349 CB MET A 25 -2.017 -1.797 4.976 1.00 0.37 C ATOM 350 CG MET A 25 -3.203 -0.923 4.596 1.00 0.38 C ATOM 351 SD MET A 25 -2.727 0.557 3.677 1.00 0.60 S ATOM 352 CE MET A 25 -1.730 -0.136 2.366 1.00 1.10 C ATOM 0 H MET A 25 -4.184 -3.651 5.146 1.00 0.24 H new ATOM 0 HA MET A 25 -1.450 -3.428 6.240 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.253 -1.175 5.442 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.579 -2.214 4.069 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.900 -1.508 3.996 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.733 -0.627 5.501 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.268 0.670 1.796 1.00 1.10 H new ATOM 0 HE2 MET A 25 -0.953 -0.768 2.795 1.00 1.10 H new ATOM 0 HE3 MET A 25 -2.360 -0.733 1.706 1.00 1.10 H new ATOM 360 N LYS A 26 -2.379 -1.771 8.053 1.00 0.24 N ATOM 361 CA LYS A 26 -2.995 -1.175 9.226 1.00 0.24 C ATOM 362 C LYS A 26 -2.583 0.282 9.361 1.00 0.14 C ATOM 363 O LYS A 26 -1.514 0.681 8.900 1.00 0.17 O ATOM 364 CB LYS A 26 -2.622 -1.935 10.513 1.00 0.42 C ATOM 365 CG LYS A 26 -3.037 -3.406 10.536 1.00 0.72 C ATOM 366 CD LYS A 26 -2.010 -4.319 9.871 1.00 0.82 C ATOM 367 CE LYS A 26 -0.817 -4.621 10.776 1.00 1.86 C ATOM 368 NZ LYS A 26 -0.049 -3.403 11.152 1.00 2.97 N ATOM 0 H LYS A 26 -1.365 -1.671 8.006 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.075 -1.238 9.091 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.543 -1.875 10.653 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -3.082 -1.430 11.362 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -3.183 -3.722 11.569 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -3.996 -3.516 10.030 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -2.492 -5.255 9.587 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.655 -3.852 8.952 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -1.171 -5.115 11.681 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -0.152 -5.321 10.270 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 0.934 -3.665 11.366 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -0.063 -2.726 10.362 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -0.481 -2.965 11.991 1.00 2.97 H new ATOM 378 N LYS A 27 -3.442 1.074 9.986 1.00 0.17 N ATOM 379 CA LYS A 27 -3.139 2.472 10.261 1.00 0.21 C ATOM 380 C LYS A 27 -1.863 2.577 11.092 1.00 0.18 C ATOM 381 O LYS A 27 -1.756 1.980 12.167 1.00 0.24 O ATOM 382 CB LYS A 27 -4.326 3.132 10.989 1.00 0.34 C ATOM 383 CG LYS A 27 -3.974 4.361 11.827 1.00 0.76 C ATOM 384 CD LYS A 27 -3.427 5.510 10.993 1.00 1.95 C ATOM 385 CE LYS A 27 -3.144 6.731 11.857 1.00 2.75 C ATOM 386 NZ LYS A 27 -2.472 7.810 11.088 1.00 3.98 N ATOM 0 H LYS A 27 -4.359 0.771 10.314 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.977 2.998 9.320 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -5.072 3.419 10.248 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.791 2.390 11.638 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.863 4.697 12.361 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -3.237 4.082 12.580 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.511 5.196 10.492 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.143 5.771 10.214 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -4.080 7.108 12.270 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.517 6.442 12.700 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -2.297 8.623 11.712 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -1.567 7.459 10.715 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -3.081 8.104 10.298 1.00 3.98 H new ATOM 396 N GLY A 28 -0.897 3.319 10.575 1.00 0.21 N ATOM 397 CA GLY A 28 0.373 3.470 11.267 1.00 0.26 C ATOM 398 C GLY A 28 1.480 2.644 10.637 1.00 0.25 C ATOM 399 O GLY A 28 2.590 2.587 11.164 1.00 0.40 O ATOM 0 H GLY A 28 -0.966 3.821 9.690 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.662 4.521 11.264 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.252 3.175 12.309 1.00 0.26 H new ATOM 403 N ASP A 29 1.180 2.002 9.516 1.00 0.23 N ATOM 404 CA ASP A 29 2.173 1.215 8.801 1.00 0.24 C ATOM 405 C ASP A 29 2.772 2.024 7.668 1.00 0.20 C ATOM 406 O ASP A 29 2.101 2.871 7.073 1.00 0.20 O ATOM 407 CB ASP A 29 1.571 -0.073 8.230 1.00 0.29 C ATOM 408 CG ASP A 29 1.227 -1.095 9.290 1.00 0.66 C ATOM 409 OD1 ASP A 29 1.886 -1.115 10.352 1.00 1.08 O ATOM 410 OD2 ASP A 29 0.294 -1.895 9.065 1.00 1.39 O ATOM 0 H ASP A 29 0.257 2.011 9.083 1.00 0.23 H new ATOM 0 HA ASP A 29 2.949 0.948 9.518 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.671 0.174 7.667 1.00 0.29 H new ATOM 0 HB3 ASP A 29 2.276 -0.514 7.526 1.00 0.29 H new ATOM 414 N ILE A 30 4.036 1.767 7.383 1.00 0.22 N ATOM 415 CA ILE A 30 4.714 2.412 6.276 1.00 0.20 C ATOM 416 C ILE A 30 4.788 1.450 5.098 1.00 0.21 C ATOM 417 O ILE A 30 5.498 0.439 5.138 1.00 0.28 O ATOM 418 CB ILE A 30 6.134 2.905 6.669 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.076 4.182 7.527 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.976 3.165 5.429 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.344 4.031 8.843 1.00 0.28 C ATOM 0 H ILE A 30 4.616 1.112 7.907 1.00 0.22 H new ATOM 0 HA ILE A 30 4.139 3.294 5.994 1.00 0.20 H new ATOM 0 HB ILE A 30 6.595 2.114 7.260 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.095 4.513 7.730 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.594 4.970 6.948 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.966 3.509 5.727 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.070 2.244 4.853 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.496 3.928 4.817 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.355 4.981 9.377 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.313 3.734 8.654 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.836 3.269 9.448 1.00 0.28 H new ATOM 432 N LEU A 31 4.024 1.762 4.065 1.00 0.18 N ATOM 433 CA LEU A 31 3.928 0.917 2.890 1.00 0.25 C ATOM 434 C LEU A 31 4.895 1.393 1.819 1.00 0.17 C ATOM 435 O LEU A 31 5.327 2.545 1.829 1.00 0.17 O ATOM 436 CB LEU A 31 2.491 0.919 2.349 1.00 0.40 C ATOM 437 CG LEU A 31 1.529 -0.108 2.962 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.827 -1.504 2.451 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.574 -0.075 4.483 1.00 0.38 C ATOM 0 H LEU A 31 3.454 2.607 4.018 1.00 0.18 H new ATOM 0 HA LEU A 31 4.193 -0.102 3.171 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.071 1.913 2.500 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.531 0.750 1.273 1.00 0.40 H new ATOM 0 HG LEU A 31 0.520 0.164 2.651 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.131 -2.212 2.901 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.717 -1.526 1.367 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.848 -1.779 2.718 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.881 -0.815 4.884 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.584 -0.303 4.822 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.289 0.917 4.834 1.00 0.38 H new ATOM 450 N THR A 32 5.240 0.503 0.913 1.00 0.18 N ATOM 451 CA THR A 32 6.154 0.817 -0.162 1.00 0.17 C ATOM 452 C THR A 32 5.438 0.784 -1.509 1.00 0.15 C ATOM 453 O THR A 32 4.786 -0.195 -1.839 1.00 0.23 O ATOM 454 CB THR A 32 7.308 -0.193 -0.167 1.00 0.24 C ATOM 455 OG1 THR A 32 7.924 -0.217 1.124 1.00 0.37 O ATOM 456 CG2 THR A 32 8.334 0.162 -1.218 1.00 0.27 C ATOM 0 H THR A 32 4.895 -0.457 0.902 1.00 0.18 H new ATOM 0 HA THR A 32 6.545 1.822 -0.003 1.00 0.17 H new ATOM 0 HB THR A 32 6.907 -1.179 -0.403 1.00 0.24 H new ATOM 0 HG1 THR A 32 7.842 -1.114 1.509 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.141 -0.570 -1.200 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.864 0.160 -2.201 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.738 1.153 -1.012 1.00 0.27 H new ATOM 464 N LEU A 33 5.553 1.850 -2.280 1.00 0.15 N ATOM 465 CA LEU A 33 4.881 1.925 -3.567 1.00 0.17 C ATOM 466 C LEU A 33 5.593 1.103 -4.627 1.00 0.18 C ATOM 467 O LEU A 33 6.815 1.154 -4.763 1.00 0.26 O ATOM 468 CB LEU A 33 4.761 3.368 -4.036 1.00 0.22 C ATOM 469 CG LEU A 33 3.546 4.114 -3.511 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.637 5.580 -3.896 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.266 3.497 -4.060 1.00 0.23 C ATOM 0 H LEU A 33 6.104 2.674 -2.039 1.00 0.15 H new ATOM 0 HA LEU A 33 3.883 1.509 -3.426 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.659 3.908 -3.735 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.733 3.379 -5.126 1.00 0.22 H new ATOM 0 HG LEU A 33 3.524 4.035 -2.424 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.763 6.111 -3.517 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.540 6.014 -3.466 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.673 5.669 -4.982 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.405 4.043 -3.675 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.273 3.552 -5.149 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.203 2.454 -3.750 1.00 0.23 H new ATOM 482 N LEU A 34 4.807 0.341 -5.364 1.00 0.17 N ATOM 483 CA LEU A 34 5.308 -0.439 -6.480 1.00 0.18 C ATOM 484 C LEU A 34 4.702 0.093 -7.771 1.00 0.21 C ATOM 485 O LEU A 34 5.408 0.392 -8.736 1.00 0.27 O ATOM 486 CB LEU A 34 4.944 -1.911 -6.289 1.00 0.18 C ATOM 487 CG LEU A 34 5.318 -2.500 -4.930 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.880 -3.947 -4.849 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.813 -2.379 -4.680 1.00 0.20 C ATOM 0 H LEU A 34 3.804 0.245 -5.206 1.00 0.17 H new ATOM 0 HA LEU A 34 6.394 -0.355 -6.531 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.870 -2.025 -6.434 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.435 -2.495 -7.068 1.00 0.18 H new ATOM 0 HG LEU A 34 4.800 -1.934 -4.155 1.00 0.18 H new ATOM 0 HD11 LEU A 34 5.152 -4.356 -3.876 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.799 -4.008 -4.979 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.373 -4.521 -5.634 1.00 0.20 H new ATOM 0 HD21 LEU A 34 7.055 -2.805 -3.706 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.356 -2.917 -5.457 1.00 0.20 H new ATOM 0 HD23 LEU A 34 7.101 -1.328 -4.698 1.00 0.20 H new ATOM 500 N ASN A 35 3.384 0.232 -7.765 1.00 0.24 N ATOM 501 CA ASN A 35 2.660 0.764 -8.907 1.00 0.27 C ATOM 502 C ASN A 35 1.593 1.739 -8.429 1.00 0.22 C ATOM 503 O ASN A 35 0.617 1.340 -7.793 1.00 0.25 O ATOM 504 CB ASN A 35 2.023 -0.371 -9.709 1.00 0.35 C ATOM 505 CG ASN A 35 1.390 0.097 -11.009 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.873 1.209 -11.108 1.00 0.53 O ATOM 507 ND2 ASN A 35 1.431 -0.752 -12.019 1.00 0.82 N ATOM 0 H ASN A 35 2.791 -0.019 -6.974 1.00 0.24 H new ATOM 0 HA ASN A 35 3.359 1.292 -9.556 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.782 -1.121 -9.931 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.264 -0.858 -9.097 1.00 0.35 H new ATOM 0 HD21 ASN A 35 1.025 -0.494 -12.919 1.00 0.82 H new ATOM 0 HD22 ASN A 35 1.868 -1.666 -11.900 1.00 0.82 H new ATOM 513 N SER A 36 1.787 3.011 -8.730 1.00 0.23 N ATOM 514 CA SER A 36 0.852 4.041 -8.325 1.00 0.22 C ATOM 515 C SER A 36 0.395 4.863 -9.528 1.00 0.26 C ATOM 516 O SER A 36 0.056 6.040 -9.396 1.00 0.31 O ATOM 517 CB SER A 36 1.505 4.943 -7.277 1.00 0.29 C ATOM 518 OG SER A 36 2.770 5.407 -7.719 1.00 0.64 O ATOM 0 H SER A 36 2.590 3.355 -9.257 1.00 0.23 H new ATOM 0 HA SER A 36 -0.028 3.566 -7.890 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.855 5.793 -7.069 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.622 4.394 -6.342 1.00 0.29 H new ATOM 0 HG SER A 36 3.094 6.104 -7.110 1.00 0.64 H new ATOM 523 N THR A 37 0.367 4.237 -10.699 1.00 0.28 N ATOM 524 CA THR A 37 -0.059 4.924 -11.913 1.00 0.35 C ATOM 525 C THR A 37 -1.587 5.025 -11.963 1.00 0.30 C ATOM 526 O THR A 37 -2.160 5.606 -12.886 1.00 0.36 O ATOM 527 CB THR A 37 0.475 4.216 -13.182 1.00 0.44 C ATOM 528 OG1 THR A 37 0.341 5.071 -14.324 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.262 2.911 -13.444 1.00 0.46 C ATOM 0 H THR A 37 0.632 3.261 -10.834 1.00 0.28 H new ATOM 0 HA THR A 37 0.361 5.930 -11.890 1.00 0.35 H new ATOM 0 HB THR A 37 1.528 3.992 -13.011 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.428 5.665 -14.199 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.139 2.441 -14.342 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.130 2.241 -12.594 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.324 3.114 -13.584 1.00 0.46 H new ATOM 537 N ASN A 38 -2.235 4.455 -10.955 1.00 0.25 N ATOM 538 CA ASN A 38 -3.684 4.513 -10.835 1.00 0.25 C ATOM 539 C ASN A 38 -4.063 5.651 -9.902 1.00 0.27 C ATOM 540 O ASN A 38 -3.220 6.177 -9.177 1.00 0.39 O ATOM 541 CB ASN A 38 -4.213 3.192 -10.276 1.00 0.30 C ATOM 542 CG ASN A 38 -5.680 2.923 -10.597 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.483 3.842 -10.753 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.044 1.651 -10.676 1.00 0.32 N ATOM 0 H ASN A 38 -1.774 3.943 -10.203 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.123 4.683 -11.818 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.610 2.375 -10.672 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -4.083 3.190 -9.194 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.016 1.410 -10.871 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.353 0.913 -10.541 1.00 0.32 H new ATOM 550 N LYS A 39 -5.324 6.024 -9.914 1.00 0.26 N ATOM 551 CA LYS A 39 -5.803 7.088 -9.041 1.00 0.32 C ATOM 552 C LYS A 39 -6.632 6.528 -7.886 1.00 0.29 C ATOM 553 O LYS A 39 -6.902 7.230 -6.914 1.00 0.38 O ATOM 554 CB LYS A 39 -6.599 8.144 -9.833 1.00 0.47 C ATOM 555 CG LYS A 39 -7.957 7.695 -10.377 1.00 1.09 C ATOM 556 CD LYS A 39 -9.066 7.869 -9.348 1.00 1.58 C ATOM 557 CE LYS A 39 -10.412 7.411 -9.884 1.00 2.48 C ATOM 558 NZ LYS A 39 -11.501 7.609 -8.889 1.00 3.29 N ATOM 0 H LYS A 39 -6.038 5.612 -10.514 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.929 7.580 -8.614 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.756 9.009 -9.189 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.987 8.478 -10.671 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -8.198 8.270 -11.271 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -7.900 6.648 -10.676 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -8.821 7.302 -8.450 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -9.129 8.917 -9.056 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -10.647 7.962 -10.794 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -10.355 6.357 -10.155 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -12.403 7.285 -9.292 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -11.290 7.063 -8.030 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -11.572 8.618 -8.649 1.00 3.29 H new ATOM 568 N ASP A 40 -7.028 5.264 -7.984 1.00 0.25 N ATOM 569 CA ASP A 40 -7.917 4.682 -6.981 1.00 0.26 C ATOM 570 C ASP A 40 -7.303 3.444 -6.321 1.00 0.19 C ATOM 571 O ASP A 40 -7.636 3.113 -5.184 1.00 0.21 O ATOM 572 CB ASP A 40 -9.269 4.335 -7.616 1.00 0.33 C ATOM 573 CG ASP A 40 -10.312 3.925 -6.597 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.473 4.640 -5.588 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.936 2.858 -6.777 1.00 1.47 O ATOM 0 H ASP A 40 -6.754 4.630 -8.734 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.066 5.426 -6.198 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.634 5.197 -8.175 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.131 3.525 -8.333 1.00 0.33 H new ATOM 579 N TRP A 41 -6.394 2.768 -7.019 1.00 0.15 N ATOM 580 CA TRP A 41 -5.768 1.562 -6.482 1.00 0.13 C ATOM 581 C TRP A 41 -4.258 1.596 -6.667 1.00 0.12 C ATOM 582 O TRP A 41 -3.766 1.719 -7.786 1.00 0.15 O ATOM 583 CB TRP A 41 -6.338 0.314 -7.157 1.00 0.16 C ATOM 584 CG TRP A 41 -7.780 0.082 -6.838 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.854 0.560 -7.526 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.304 -0.674 -5.743 1.00 0.20 C ATOM 587 NE1 TRP A 41 -10.019 0.143 -6.929 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.707 -0.614 -5.831 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.724 -1.398 -4.696 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.536 -1.250 -4.911 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.550 -2.026 -3.786 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.942 -1.949 -3.898 1.00 0.26 C ATOM 0 H TRP A 41 -6.076 3.032 -7.951 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.987 1.526 -5.415 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.221 0.407 -8.237 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.759 -0.556 -6.847 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.798 1.176 -8.411 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.962 0.361 -7.251 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.650 -1.464 -4.602 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.611 -1.193 -4.995 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.114 -2.587 -2.973 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.560 -2.452 -3.169 1.00 0.26 H new ATOM 602 N TRP A 42 -3.528 1.479 -5.574 1.00 0.10 N ATOM 603 CA TRP A 42 -2.075 1.487 -5.623 1.00 0.11 C ATOM 604 C TRP A 42 -1.518 0.143 -5.190 1.00 0.12 C ATOM 605 O TRP A 42 -1.921 -0.401 -4.164 1.00 0.17 O ATOM 606 CB TRP A 42 -1.505 2.598 -4.735 1.00 0.12 C ATOM 607 CG TRP A 42 -1.657 3.969 -5.322 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.213 4.289 -6.522 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.238 5.203 -4.736 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.158 5.644 -6.723 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.568 6.228 -5.638 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.617 5.536 -3.539 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.294 7.567 -5.373 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.347 6.863 -3.275 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.687 7.865 -4.188 1.00 0.26 C ATOM 0 H TRP A 42 -3.918 1.377 -4.637 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.776 1.677 -6.654 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.003 2.569 -3.766 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.448 2.403 -4.556 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.637 3.578 -7.216 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.501 6.136 -7.548 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.350 4.769 -2.827 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.553 8.342 -6.080 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.135 7.132 -2.347 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.465 8.895 -3.951 1.00 0.26 H new ATOM 625 N LYS A 43 -0.606 -0.396 -5.982 1.00 0.14 N ATOM 626 CA LYS A 43 0.042 -1.652 -5.647 1.00 0.17 C ATOM 627 C LYS A 43 1.253 -1.373 -4.774 1.00 0.13 C ATOM 628 O LYS A 43 2.184 -0.682 -5.192 1.00 0.16 O ATOM 629 CB LYS A 43 0.451 -2.415 -6.913 1.00 0.27 C ATOM 630 CG LYS A 43 1.078 -3.774 -6.628 1.00 0.29 C ATOM 631 CD LYS A 43 1.320 -4.581 -7.909 1.00 0.47 C ATOM 632 CE LYS A 43 1.780 -3.724 -9.085 1.00 0.94 C ATOM 633 NZ LYS A 43 1.859 -4.512 -10.342 1.00 1.75 N ATOM 0 H LYS A 43 -0.298 0.017 -6.862 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.661 -2.279 -5.099 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.427 -2.554 -7.543 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.158 -1.809 -7.480 1.00 0.27 H new ATOM 0 HG2 LYS A 43 2.024 -3.633 -6.105 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.427 -4.340 -5.962 1.00 0.29 H new ATOM 0 HD2 LYS A 43 2.070 -5.347 -7.711 1.00 0.47 H new ATOM 0 HD3 LYS A 43 0.401 -5.098 -8.183 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.090 -2.891 -9.220 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.757 -3.295 -8.862 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.175 -3.896 -11.118 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 2.537 -5.292 -10.221 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 0.921 -4.900 -10.568 1.00 1.75 H new ATOM 643 N VAL A 44 1.222 -1.893 -3.561 1.00 0.13 N ATOM 644 CA VAL A 44 2.255 -1.612 -2.579 1.00 0.12 C ATOM 645 C VAL A 44 2.857 -2.893 -2.004 1.00 0.12 C ATOM 646 O VAL A 44 2.315 -3.988 -2.167 1.00 0.16 O ATOM 647 CB VAL A 44 1.714 -0.742 -1.424 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.395 0.668 -1.904 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.484 -1.385 -0.803 1.00 0.17 C ATOM 0 H VAL A 44 0.487 -2.517 -3.230 1.00 0.13 H new ATOM 0 HA VAL A 44 3.037 -1.063 -3.104 1.00 0.12 H new ATOM 0 HB VAL A 44 2.491 -0.671 -0.663 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.016 1.259 -1.070 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.300 1.132 -2.296 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.641 0.623 -2.690 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.116 -0.758 0.009 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.293 -1.490 -1.560 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.746 -2.368 -0.412 1.00 0.17 H new ATOM 659 N GLU A 45 3.984 -2.721 -1.338 1.00 0.16 N ATOM 660 CA GLU A 45 4.730 -3.805 -0.732 1.00 0.24 C ATOM 661 C GLU A 45 4.754 -3.651 0.788 1.00 0.25 C ATOM 662 O GLU A 45 5.238 -2.643 1.308 1.00 0.27 O ATOM 663 CB GLU A 45 6.164 -3.782 -1.285 1.00 0.39 C ATOM 664 CG GLU A 45 7.108 -4.800 -0.665 1.00 0.58 C ATOM 665 CD GLU A 45 8.497 -4.746 -1.281 1.00 0.81 C ATOM 666 OE1 GLU A 45 9.132 -3.677 -1.216 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.960 -5.774 -1.836 1.00 0.94 O ATOM 0 H GLU A 45 4.413 -1.806 -1.201 1.00 0.16 H new ATOM 0 HA GLU A 45 4.253 -4.756 -0.970 1.00 0.24 H new ATOM 0 HB2 GLU A 45 6.125 -3.953 -2.361 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.579 -2.785 -1.135 1.00 0.39 H new ATOM 0 HG2 GLU A 45 7.181 -4.619 0.407 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.695 -5.801 -0.792 1.00 0.58 H new ATOM 672 N VAL A 46 4.201 -4.628 1.491 1.00 0.29 N ATOM 673 CA VAL A 46 4.347 -4.695 2.941 1.00 0.36 C ATOM 674 C VAL A 46 5.231 -5.852 3.304 1.00 0.47 C ATOM 675 O VAL A 46 4.779 -6.985 3.264 1.00 0.62 O ATOM 676 CB VAL A 46 3.032 -4.895 3.706 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.800 -3.735 4.650 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.869 -5.107 2.759 1.00 0.40 C ATOM 0 H VAL A 46 3.649 -5.383 1.085 1.00 0.29 H new ATOM 0 HA VAL A 46 4.763 -3.729 3.227 1.00 0.36 H new ATOM 0 HB VAL A 46 3.109 -5.802 4.305 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.864 -3.886 5.189 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.623 -3.675 5.362 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.745 -2.807 4.080 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.953 -5.245 3.333 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.764 -4.236 2.112 1.00 0.40 H new ATOM 0 HG23 VAL A 46 2.053 -5.992 2.150 1.00 0.40 H new ATOM 688 N ASN A 47 6.470 -5.538 3.654 1.00 0.64 N ATOM 689 CA ASN A 47 7.506 -6.500 4.065 1.00 0.80 C ATOM 690 C ASN A 47 7.809 -7.551 2.990 1.00 0.79 C ATOM 691 O ASN A 47 8.936 -7.651 2.509 1.00 1.08 O ATOM 692 CB ASN A 47 7.195 -7.155 5.437 1.00 0.94 C ATOM 693 CG ASN A 47 5.959 -8.045 5.508 1.00 1.34 C ATOM 694 OD1 ASN A 47 6.008 -9.226 5.164 1.00 2.23 O ATOM 695 ND2 ASN A 47 4.855 -7.505 6.014 1.00 1.20 N ATOM 0 H ASN A 47 6.803 -4.574 3.663 1.00 0.64 H new ATOM 0 HA ASN A 47 8.417 -5.915 4.189 1.00 0.80 H new ATOM 0 HB2 ASN A 47 8.059 -7.749 5.734 1.00 0.94 H new ATOM 0 HB3 ASN A 47 7.085 -6.361 6.176 1.00 0.94 H new ATOM 0 HD21 ASN A 47 4.015 -8.073 6.127 1.00 1.20 H new ATOM 0 HD22 ASN A 47 4.848 -6.523 6.289 1.00 1.20 H new ATOM 701 N ASP A 48 6.803 -8.307 2.620 1.00 0.75 N ATOM 702 CA ASP A 48 6.928 -9.370 1.614 1.00 0.75 C ATOM 703 C ASP A 48 5.623 -9.524 0.833 1.00 0.61 C ATOM 704 O ASP A 48 5.532 -10.277 -0.138 1.00 0.73 O ATOM 705 CB ASP A 48 7.286 -10.698 2.297 1.00 0.89 C ATOM 706 CG ASP A 48 7.424 -11.857 1.326 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.419 -11.887 0.568 1.00 2.20 O ATOM 708 OD2 ASP A 48 6.532 -12.730 1.291 1.00 2.11 O ATOM 0 H ASP A 48 5.862 -8.212 3.003 1.00 0.75 H new ATOM 0 HA ASP A 48 7.722 -9.098 0.918 1.00 0.75 H new ATOM 0 HB2 ASP A 48 8.222 -10.577 2.842 1.00 0.89 H new ATOM 0 HB3 ASP A 48 6.518 -10.939 3.032 1.00 0.89 H new ATOM 712 N ARG A 49 4.618 -8.788 1.260 1.00 0.47 N ATOM 713 CA ARG A 49 3.282 -8.902 0.703 1.00 0.43 C ATOM 714 C ARG A 49 3.051 -7.787 -0.306 1.00 0.32 C ATOM 715 O ARG A 49 2.894 -6.624 0.065 1.00 0.35 O ATOM 716 CB ARG A 49 2.232 -8.826 1.817 1.00 0.55 C ATOM 717 CG ARG A 49 2.370 -9.882 2.912 1.00 0.70 C ATOM 718 CD ARG A 49 2.106 -11.292 2.402 1.00 0.82 C ATOM 719 NE ARG A 49 3.245 -11.861 1.684 1.00 1.03 N ATOM 720 CZ ARG A 49 3.127 -12.726 0.677 1.00 1.69 C ATOM 721 NH1 ARG A 49 1.927 -13.056 0.214 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.212 -13.249 0.125 1.00 2.06 N ATOM 0 H ARG A 49 4.702 -8.094 2.002 1.00 0.47 H new ATOM 0 HA ARG A 49 3.189 -9.866 0.202 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.284 -7.839 2.277 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.243 -8.917 1.369 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.374 -9.834 3.333 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.674 -9.656 3.720 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.856 -11.937 3.245 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.238 -11.278 1.743 1.00 0.82 H new ATOM 0 HE ARG A 49 4.183 -11.580 1.970 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.090 -12.647 0.629 1.00 2.15 H new ATOM 0 HH12 ARG A 49 1.842 -13.719 -0.557 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.136 -12.989 0.471 1.00 2.06 H new ATOM 0 HH22 ARG A 49 4.123 -13.911 -0.646 1.00 2.06 H new ATOM 733 N GLN A 50 3.058 -8.138 -1.578 1.00 0.29 N ATOM 734 CA GLN A 50 2.882 -7.162 -2.636 1.00 0.25 C ATOM 735 C GLN A 50 1.487 -7.272 -3.229 1.00 0.23 C ATOM 736 O GLN A 50 1.131 -8.291 -3.820 1.00 0.38 O ATOM 737 CB GLN A 50 3.951 -7.358 -3.710 1.00 0.36 C ATOM 738 CG GLN A 50 5.348 -6.995 -3.234 1.00 0.44 C ATOM 739 CD GLN A 50 6.423 -7.332 -4.252 1.00 0.65 C ATOM 740 OE1 GLN A 50 6.154 -7.414 -5.449 1.00 1.43 O ATOM 741 NE2 GLN A 50 7.663 -7.473 -3.802 1.00 1.40 N ATOM 0 H GLN A 50 3.184 -9.096 -1.904 1.00 0.29 H new ATOM 0 HA GLN A 50 2.993 -6.161 -2.219 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.944 -8.398 -4.036 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.700 -6.750 -4.579 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.386 -5.928 -3.012 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.558 -7.522 -2.303 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.854 -7.400 -2.803 1.00 1.40 H new ATOM 0 HE22 GLN A 50 8.425 -7.655 -4.455 1.00 1.40 H new ATOM 748 N GLY A 51 0.696 -6.230 -3.055 1.00 0.15 N ATOM 749 CA GLY A 51 -0.673 -6.257 -3.521 1.00 0.17 C ATOM 750 C GLY A 51 -1.264 -4.872 -3.639 1.00 0.18 C ATOM 751 O GLY A 51 -0.629 -3.893 -3.259 1.00 0.30 O ATOM 0 H GLY A 51 0.977 -5.362 -2.598 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.715 -6.752 -4.491 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.277 -6.850 -2.834 1.00 0.17 H new ATOM 755 N PHE A 52 -2.473 -4.790 -4.158 1.00 0.12 N ATOM 756 CA PHE A 52 -3.141 -3.512 -4.349 1.00 0.12 C ATOM 757 C PHE A 52 -3.906 -3.095 -3.103 1.00 0.12 C ATOM 758 O PHE A 52 -4.412 -3.933 -2.354 1.00 0.11 O ATOM 759 CB PHE A 52 -4.099 -3.576 -5.538 1.00 0.12 C ATOM 760 CG PHE A 52 -3.406 -3.637 -6.864 1.00 0.12 C ATOM 761 CD1 PHE A 52 -2.986 -4.852 -7.380 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.175 -2.485 -7.595 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.348 -4.915 -8.604 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.540 -2.543 -8.817 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.114 -3.743 -9.317 1.00 0.15 C ATOM 0 H PHE A 52 -3.019 -5.598 -4.458 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.369 -2.768 -4.548 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.739 -4.452 -5.431 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.749 -2.702 -5.517 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.159 -5.759 -6.820 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.496 -1.531 -7.204 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.033 -5.867 -9.005 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.378 -1.637 -9.382 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.597 -3.781 -10.264 1.00 0.15 H new ATOM 774 N VAL A 53 -3.946 -1.795 -2.878 1.00 0.13 N ATOM 775 CA VAL A 53 -4.747 -1.206 -1.823 1.00 0.15 C ATOM 776 C VAL A 53 -5.405 0.069 -2.342 1.00 0.14 C ATOM 777 O VAL A 53 -4.975 0.620 -3.359 1.00 0.13 O ATOM 778 CB VAL A 53 -3.899 -0.868 -0.576 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.249 -2.120 -0.016 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.850 0.184 -0.904 1.00 0.16 C ATOM 0 H VAL A 53 -3.420 -1.114 -3.426 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.501 -1.936 -1.529 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.562 -0.458 0.186 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.656 -1.861 0.861 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -4.021 -2.836 0.266 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.602 -2.564 -0.773 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.265 0.406 -0.011 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.190 -0.192 -1.686 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.342 1.093 -1.250 1.00 0.16 H new ATOM 790 N PRO A 54 -6.472 0.533 -1.683 1.00 0.15 N ATOM 791 CA PRO A 54 -7.111 1.805 -2.017 1.00 0.13 C ATOM 792 C PRO A 54 -6.131 2.966 -1.929 1.00 0.12 C ATOM 793 O PRO A 54 -5.507 3.181 -0.889 1.00 0.12 O ATOM 794 CB PRO A 54 -8.194 1.956 -0.948 1.00 0.14 C ATOM 795 CG PRO A 54 -8.462 0.572 -0.479 1.00 0.18 C ATOM 796 CD PRO A 54 -7.150 -0.146 -0.571 1.00 0.19 C ATOM 0 HA PRO A 54 -7.497 1.814 -3.036 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.856 2.592 -0.130 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.093 2.415 -1.358 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.839 0.571 0.544 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.218 0.088 -1.097 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.582 -0.066 0.356 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.286 -1.209 -0.771 1.00 0.19 H new ATOM 801 N ALA A 55 -5.997 3.710 -3.018 1.00 0.13 N ATOM 802 CA ALA A 55 -5.121 4.874 -3.043 1.00 0.13 C ATOM 803 C ALA A 55 -5.624 5.941 -2.072 1.00 0.14 C ATOM 804 O ALA A 55 -4.862 6.785 -1.606 1.00 0.18 O ATOM 805 CB ALA A 55 -5.027 5.443 -4.446 1.00 0.15 C ATOM 0 H ALA A 55 -6.483 3.529 -3.896 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.125 4.559 -2.731 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.368 6.311 -4.443 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.626 4.686 -5.120 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.019 5.741 -4.785 1.00 0.15 H new ATOM 811 N ALA A 56 -6.915 5.878 -1.761 1.00 0.12 N ATOM 812 CA ALA A 56 -7.542 6.821 -0.840 1.00 0.13 C ATOM 813 C ALA A 56 -7.245 6.465 0.615 1.00 0.13 C ATOM 814 O ALA A 56 -7.691 7.153 1.533 1.00 0.20 O ATOM 815 CB ALA A 56 -9.045 6.848 -1.069 1.00 0.16 C ATOM 0 H ALA A 56 -7.553 5.177 -2.137 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.124 7.808 -1.036 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.506 7.554 -0.378 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.251 7.156 -2.094 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.457 5.853 -0.899 1.00 0.16 H new ATOM 821 N TYR A 57 -6.502 5.385 0.815 1.00 0.10 N ATOM 822 CA TYR A 57 -6.184 4.908 2.161 1.00 0.10 C ATOM 823 C TYR A 57 -4.726 5.157 2.491 1.00 0.12 C ATOM 824 O TYR A 57 -4.253 4.811 3.575 1.00 0.15 O ATOM 825 CB TYR A 57 -6.481 3.410 2.290 1.00 0.10 C ATOM 826 CG TYR A 57 -7.924 3.088 2.600 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.948 3.599 1.809 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.266 2.279 3.674 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.266 3.311 2.083 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.583 1.986 3.954 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.572 2.492 3.184 1.00 0.17 C ATOM 832 OH TYR A 57 -11.899 2.217 3.426 1.00 0.22 O ATOM 0 H TYR A 57 -6.106 4.820 0.064 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.809 5.461 2.862 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.202 2.915 1.360 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.851 2.993 3.075 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.705 4.231 0.968 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.487 1.872 4.301 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.054 3.709 1.461 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.826 1.350 4.792 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.975 1.640 4.214 1.00 0.22 H new ATOM 841 N VAL A 58 -4.024 5.774 1.563 1.00 0.15 N ATOM 842 CA VAL A 58 -2.589 5.908 1.662 1.00 0.17 C ATOM 843 C VAL A 58 -2.148 7.316 1.259 1.00 0.23 C ATOM 844 O VAL A 58 -2.717 7.917 0.349 1.00 0.30 O ATOM 845 CB VAL A 58 -1.919 4.826 0.784 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.909 5.415 -0.180 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.275 3.752 1.643 1.00 0.19 C ATOM 0 H VAL A 58 -4.430 6.193 0.726 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.277 5.761 2.696 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.708 4.368 0.187 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.465 4.617 -0.775 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.407 6.125 -0.840 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.127 5.927 0.380 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.811 3.003 1.002 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.516 4.204 2.282 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -2.036 3.278 2.263 1.00 0.19 H new ATOM 857 N LYS A 59 -1.155 7.849 1.959 1.00 0.23 N ATOM 858 CA LYS A 59 -0.644 9.182 1.660 1.00 0.29 C ATOM 859 C LYS A 59 0.849 9.121 1.359 1.00 0.22 C ATOM 860 O LYS A 59 1.594 8.400 2.023 1.00 0.19 O ATOM 861 CB LYS A 59 -0.906 10.136 2.834 1.00 0.40 C ATOM 862 CG LYS A 59 -0.554 11.593 2.550 1.00 0.59 C ATOM 863 CD LYS A 59 -0.560 12.429 3.818 1.00 0.75 C ATOM 864 CE LYS A 59 0.573 12.028 4.743 1.00 0.83 C ATOM 865 NZ LYS A 59 0.602 12.847 5.981 1.00 1.14 N ATOM 0 H LYS A 59 -0.688 7.381 2.736 1.00 0.23 H new ATOM 0 HA LYS A 59 -1.166 9.560 0.781 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.959 10.076 3.108 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.333 9.797 3.697 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.430 11.646 2.084 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.267 12.008 1.837 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.468 13.484 3.562 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.513 12.308 4.332 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.469 10.976 5.008 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.523 12.132 4.218 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.392 12.538 6.583 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.728 13.849 5.732 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.293 12.728 6.497 1.00 1.14 H new ATOM 875 N LYS A 60 1.273 9.878 0.354 1.00 0.29 N ATOM 876 CA LYS A 60 2.668 9.908 -0.080 1.00 0.28 C ATOM 877 C LYS A 60 3.604 10.420 1.003 1.00 0.28 C ATOM 878 O LYS A 60 3.379 11.482 1.585 1.00 0.32 O ATOM 879 CB LYS A 60 2.804 10.807 -1.305 1.00 0.35 C ATOM 880 CG LYS A 60 1.948 10.362 -2.470 1.00 0.65 C ATOM 881 CD LYS A 60 2.570 9.184 -3.200 1.00 0.52 C ATOM 882 CE LYS A 60 3.127 9.602 -4.561 1.00 1.02 C ATOM 883 NZ LYS A 60 4.164 10.664 -4.441 1.00 1.62 N ATOM 0 H LYS A 60 0.660 10.490 -0.185 1.00 0.29 H new ATOM 0 HA LYS A 60 2.951 8.882 -0.314 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.532 11.826 -1.031 1.00 0.35 H new ATOM 0 HB3 LYS A 60 3.848 10.829 -1.617 1.00 0.35 H new ATOM 0 HG2 LYS A 60 0.957 10.086 -2.110 1.00 0.65 H new ATOM 0 HG3 LYS A 60 1.816 11.192 -3.164 1.00 0.65 H new ATOM 0 HD2 LYS A 60 3.369 8.759 -2.593 1.00 0.52 H new ATOM 0 HD3 LYS A 60 1.823 8.402 -3.336 1.00 0.52 H new ATOM 0 HE2 LYS A 60 3.556 8.732 -5.059 1.00 1.02 H new ATOM 0 HE3 LYS A 60 2.313 9.961 -5.191 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 4.734 10.692 -5.310 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 3.703 11.585 -4.299 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 4.781 10.457 -3.629 1.00 1.62 H new ATOM 893 N LEU A 61 4.641 9.650 1.281 1.00 0.32 N ATOM 894 CA LEU A 61 5.757 10.139 2.073 1.00 0.41 C ATOM 895 C LEU A 61 6.867 10.629 1.142 1.00 0.65 C ATOM 896 O LEU A 61 7.652 11.508 1.501 1.00 0.95 O ATOM 897 CB LEU A 61 6.289 9.043 3.002 1.00 0.39 C ATOM 898 CG LEU A 61 5.286 8.472 4.012 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.902 7.294 4.751 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.836 9.538 5.003 1.00 0.46 C ATOM 0 H LEU A 61 4.734 8.683 0.970 1.00 0.32 H new ATOM 0 HA LEU A 61 5.412 10.967 2.692 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.662 8.224 2.388 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.141 9.443 3.552 1.00 0.39 H new ATOM 0 HG LEU A 61 4.409 8.130 3.463 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.182 6.896 5.466 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.171 6.517 4.036 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.795 7.624 5.282 1.00 0.50 H new ATOM 0 HD21 LEU A 61 4.125 9.104 5.706 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.701 9.917 5.548 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.359 10.357 4.465 1.00 0.46 H new ATOM 911 N ASP A 62 6.913 10.067 -0.064 1.00 0.65 N ATOM 912 CA ASP A 62 7.885 10.469 -1.068 1.00 0.91 C ATOM 913 C ASP A 62 7.164 11.025 -2.282 1.00 1.30 C ATOM 914 O ASP A 62 7.468 12.162 -2.690 1.00 1.77 O ATOM 915 CB ASP A 62 8.766 9.294 -1.500 1.00 1.59 C ATOM 916 CG ASP A 62 9.682 8.806 -0.399 1.00 2.26 C ATOM 917 OD1 ASP A 62 10.581 9.562 0.016 1.00 2.71 O ATOM 918 OD2 ASP A 62 9.527 7.647 0.038 1.00 2.89 O ATOM 919 OXT ASP A 62 6.275 10.325 -2.814 1.00 2.09 O ATOM 0 H ASP A 62 6.281 9.326 -0.367 1.00 0.65 H new ATOM 0 HA ASP A 62 8.525 11.233 -0.626 1.00 0.91 H new ATOM 0 HB2 ASP A 62 8.130 8.471 -1.827 1.00 1.59 H new ATOM 0 HB3 ASP A 62 9.367 9.594 -2.359 1.00 1.59 H new TER 923 ASP A 62