USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 420 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 GLN : amide:sc= -4.41! K(o=-3.5!,f=0.031) USER MOD Set 1.2: A 24 THR OG1 : rot 121:sc= 0.918 USER MOD Set 2.1: A 1 MET N :NH3+ -158:sc= 3.37 (180deg=1.79) USER MOD Set 2.2: A 32 THR OG1 : rot 80:sc= 0.73 USER MOD Single : A 1 MET CE :methyl -154:sc= 0 (180deg=-0.0132) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -131:sc= -0.625 (180deg=-2.52!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -128:sc= 1.14 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -58:sc= 1.24 USER MOD Single : A 25 MET CE :methyl 145:sc= -0.05 (180deg=-1.6) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -6.45! C(o=-6.5!,f=-5.3!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -38:sc= 0.0862 USER MOD Single : A 38 ASN : amide:sc= -1.15 X(o=-1.2,f=-0.97) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -108:sc= 0.00356 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -0.776 K(o=-0.78,f=-6!) USER MOD Single : A 50 GLN : amide:sc= 0.371 X(o=0.37,f=-0.025) 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+ -158:sc= -2.18 (180deg=-3.31) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.400 -5.946 -6.339 1.00 5.28 N ATOM 2 CA MET A 1 -6.633 -5.281 -7.641 1.00 5.50 C ATOM 3 C MET A 1 -7.411 -3.988 -7.436 1.00 5.05 C ATOM 4 O MET A 1 -6.905 -2.900 -7.709 1.00 5.82 O ATOM 5 CB MET A 1 -7.395 -6.223 -8.579 1.00 5.68 C ATOM 6 CG MET A 1 -8.001 -5.533 -9.789 1.00 5.70 C ATOM 7 SD MET A 1 -8.874 -6.682 -10.871 1.00 6.67 S ATOM 8 CE MET A 1 -9.536 -5.552 -12.092 1.00 7.40 C ATOM 0 H1 MET A 1 -5.588 -6.590 -6.419 1.00 5.28 H new ATOM 0 H2 MET A 1 -6.203 -5.228 -5.613 1.00 5.28 H new ATOM 0 H3 MET A 1 -7.246 -6.487 -6.069 1.00 5.28 H new ATOM 0 HA MET A 1 -5.672 -5.038 -8.095 1.00 5.50 H new ATOM 0 HB2 MET A 1 -6.717 -7.005 -8.921 1.00 5.68 H new ATOM 0 HB3 MET A 1 -8.190 -6.714 -8.017 1.00 5.68 H new ATOM 0 HG2 MET A 1 -8.691 -4.758 -9.454 1.00 5.70 H new ATOM 0 HG3 MET A 1 -7.212 -5.035 -10.353 1.00 5.70 H new ATOM 0 HE1 MET A 1 -10.434 -5.982 -12.537 1.00 7.40 H new ATOM 0 HE2 MET A 1 -9.786 -4.605 -11.614 1.00 7.40 H new ATOM 0 HE3 MET A 1 -8.792 -5.380 -12.870 1.00 7.40 H new ATOM 18 N ASP A 2 -8.622 -4.125 -6.911 1.00 4.11 N ATOM 19 CA ASP A 2 -9.506 -2.993 -6.619 1.00 4.14 C ATOM 20 C ASP A 2 -10.810 -3.552 -6.086 1.00 3.60 C ATOM 21 O ASP A 2 -11.488 -2.931 -5.266 1.00 4.11 O ATOM 22 CB ASP A 2 -9.779 -2.131 -7.867 1.00 4.65 C ATOM 23 CG ASP A 2 -10.831 -2.726 -8.783 1.00 4.95 C ATOM 24 OD1 ASP A 2 -10.609 -3.831 -9.315 1.00 5.15 O ATOM 25 OD2 ASP A 2 -11.893 -2.093 -8.960 1.00 5.34 O ATOM 0 H ASP A 2 -9.026 -5.031 -6.672 1.00 4.11 H new ATOM 0 HA ASP A 2 -9.023 -2.345 -5.887 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -10.100 -1.138 -7.552 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -8.851 -2.004 -8.424 1.00 4.65 H new ATOM 29 N GLU A 3 -11.117 -4.756 -6.564 1.00 3.12 N ATOM 30 CA GLU A 3 -12.268 -5.536 -6.119 1.00 3.24 C ATOM 31 C GLU A 3 -13.579 -4.760 -6.296 1.00 4.03 C ATOM 32 O GLU A 3 -14.369 -4.647 -5.358 1.00 4.38 O ATOM 33 CB GLU A 3 -12.097 -5.965 -4.652 1.00 2.84 C ATOM 34 CG GLU A 3 -10.681 -6.414 -4.276 1.00 2.76 C ATOM 35 CD GLU A 3 -9.999 -7.230 -5.355 1.00 3.28 C ATOM 36 OE1 GLU A 3 -10.400 -8.390 -5.574 1.00 3.72 O ATOM 37 OE2 GLU A 3 -9.061 -6.701 -5.998 1.00 3.70 O ATOM 0 H GLU A 3 -10.564 -5.224 -7.282 1.00 3.12 H new ATOM 0 HA GLU A 3 -12.320 -6.428 -6.744 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -12.382 -5.132 -4.009 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -12.789 -6.781 -4.443 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -10.075 -5.534 -4.059 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -10.726 -7.003 -3.360 1.00 2.76 H new ATOM 42 N THR A 4 -13.794 -4.218 -7.505 1.00 4.66 N ATOM 43 CA THR A 4 -15.028 -3.457 -7.826 1.00 5.58 C ATOM 44 C THR A 4 -15.074 -2.106 -7.085 1.00 5.33 C ATOM 45 O THR A 4 -15.968 -1.284 -7.308 1.00 6.06 O ATOM 46 CB THR A 4 -16.282 -4.293 -7.480 1.00 6.42 C ATOM 47 OG1 THR A 4 -16.125 -5.628 -7.990 1.00 6.48 O ATOM 48 CG2 THR A 4 -17.544 -3.682 -8.076 1.00 7.49 C ATOM 0 H THR A 4 -13.135 -4.288 -8.280 1.00 4.66 H new ATOM 0 HA THR A 4 -15.017 -3.252 -8.896 1.00 5.58 H new ATOM 0 HB THR A 4 -16.385 -4.308 -6.395 1.00 6.42 H new ATOM 0 HG1 THR A 4 -16.919 -6.158 -7.769 1.00 6.48 H new ATOM 0 HG21 THR A 4 -18.405 -4.296 -7.812 1.00 7.49 H new ATOM 0 HG22 THR A 4 -17.682 -2.675 -7.682 1.00 7.49 H new ATOM 0 HG23 THR A 4 -17.449 -3.637 -9.161 1.00 7.49 H new ATOM 56 N GLY A 5 -14.097 -1.866 -6.223 1.00 4.43 N ATOM 57 CA GLY A 5 -14.062 -0.638 -5.462 1.00 4.21 C ATOM 58 C GLY A 5 -14.002 -0.920 -3.983 1.00 3.11 C ATOM 59 O GLY A 5 -14.542 -1.924 -3.519 1.00 3.19 O ATOM 0 H GLY A 5 -13.324 -2.505 -6.038 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -13.195 -0.047 -5.758 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -14.946 -0.042 -5.686 1.00 4.21 H new ATOM 63 N LYS A 6 -13.369 -0.028 -3.239 1.00 2.42 N ATOM 64 CA LYS A 6 -13.100 -0.254 -1.825 1.00 1.61 C ATOM 65 C LYS A 6 -12.434 0.973 -1.227 1.00 1.49 C ATOM 66 O LYS A 6 -12.566 2.075 -1.761 1.00 2.26 O ATOM 67 CB LYS A 6 -12.203 -1.487 -1.626 1.00 0.85 C ATOM 68 CG LYS A 6 -10.785 -1.341 -2.176 1.00 1.00 C ATOM 69 CD LYS A 6 -9.857 -2.452 -1.702 1.00 1.21 C ATOM 70 CE LYS A 6 -10.282 -3.836 -2.191 1.00 1.55 C ATOM 71 NZ LYS A 6 -11.394 -4.418 -1.391 1.00 2.48 N ATOM 0 H LYS A 6 -13.029 0.866 -3.592 1.00 2.42 H new ATOM 0 HA LYS A 6 -14.048 -0.436 -1.319 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -12.144 -1.708 -0.560 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.677 -2.345 -2.103 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -10.820 -1.341 -3.265 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -10.378 -0.377 -1.870 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -8.845 -2.245 -2.050 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.826 -2.452 -0.612 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -10.589 -3.768 -3.235 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -9.424 -4.508 -2.154 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -11.152 -5.392 -1.118 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -11.543 -3.845 -0.536 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -12.265 -4.424 -1.960 1.00 2.48 H new ATOM 81 N GLU A 7 -11.734 0.780 -0.115 1.00 0.78 N ATOM 82 CA GLU A 7 -10.976 1.857 0.501 1.00 0.62 C ATOM 83 C GLU A 7 -9.956 2.417 -0.486 1.00 0.44 C ATOM 84 O GLU A 7 -9.993 3.605 -0.807 1.00 0.47 O ATOM 85 CB GLU A 7 -10.270 1.390 1.783 1.00 0.63 C ATOM 86 CG GLU A 7 -11.211 0.845 2.848 1.00 0.76 C ATOM 87 CD GLU A 7 -11.694 -0.554 2.534 1.00 1.63 C ATOM 88 OE1 GLU A 7 -10.931 -1.516 2.757 1.00 2.48 O ATOM 89 OE2 GLU A 7 -12.846 -0.700 2.086 1.00 2.15 O ATOM 0 H GLU A 7 -11.677 -0.112 0.376 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.680 2.643 0.775 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -9.545 0.618 1.525 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.710 2.226 2.202 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -10.701 0.842 3.811 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -12.070 1.509 2.944 1.00 0.76 H new ATOM 94 N LEU A 8 -9.079 1.537 -0.997 1.00 0.38 N ATOM 95 CA LEU A 8 -7.997 1.924 -1.910 1.00 0.31 C ATOM 96 C LEU A 8 -7.037 2.938 -1.272 1.00 0.29 C ATOM 97 O LEU A 8 -7.406 3.723 -0.392 1.00 0.42 O ATOM 98 CB LEU A 8 -8.566 2.484 -3.222 1.00 0.33 C ATOM 99 CG LEU A 8 -9.330 1.477 -4.090 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.048 2.192 -5.223 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.390 0.421 -4.658 1.00 0.65 C ATOM 0 H LEU A 8 -9.102 0.539 -0.787 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.425 1.022 -2.127 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.233 3.313 -2.985 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -7.744 2.894 -3.809 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.066 0.980 -3.458 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.586 1.464 -5.830 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -10.754 2.912 -4.809 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.320 2.714 -5.843 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -8.958 -0.280 -5.270 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.629 0.903 -5.271 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -7.910 -0.117 -3.840 1.00 0.65 H new ATOM 112 N VAL A 9 -5.789 2.904 -1.702 1.00 0.16 N ATOM 113 CA VAL A 9 -4.803 3.865 -1.236 1.00 0.14 C ATOM 114 C VAL A 9 -4.009 4.424 -2.397 1.00 0.12 C ATOM 115 O VAL A 9 -3.740 3.730 -3.379 1.00 0.15 O ATOM 116 CB VAL A 9 -3.828 3.271 -0.194 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.480 3.196 1.176 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.339 1.900 -0.637 1.00 0.15 C ATOM 0 H VAL A 9 -5.433 2.223 -2.372 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.365 4.662 -0.749 1.00 0.14 H new ATOM 0 HB VAL A 9 -2.965 3.933 -0.120 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.774 2.775 1.892 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.769 4.197 1.497 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.365 2.562 1.123 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.654 1.499 0.110 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.190 1.228 -0.746 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.822 1.989 -1.592 1.00 0.15 H new ATOM 128 N LEU A 10 -3.650 5.683 -2.277 1.00 0.11 N ATOM 129 CA LEU A 10 -2.884 6.360 -3.297 1.00 0.10 C ATOM 130 C LEU A 10 -1.430 6.471 -2.859 1.00 0.08 C ATOM 131 O LEU A 10 -1.135 7.007 -1.789 1.00 0.10 O ATOM 132 CB LEU A 10 -3.487 7.745 -3.561 1.00 0.12 C ATOM 133 CG LEU A 10 -2.540 8.779 -4.168 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.262 8.455 -5.627 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.111 10.181 -4.023 1.00 0.17 C ATOM 0 H LEU A 10 -3.881 6.264 -1.471 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.919 5.788 -4.224 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.341 7.627 -4.228 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.869 8.139 -2.619 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.596 8.742 -3.625 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.586 9.202 -6.043 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.803 7.469 -5.700 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.198 8.461 -6.186 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.421 10.902 -4.462 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.071 10.238 -4.537 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.251 10.409 -2.966 1.00 0.17 H new ATOM 146 N ALA A 11 -0.530 5.934 -3.671 1.00 0.07 N ATOM 147 CA ALA A 11 0.891 6.005 -3.387 1.00 0.08 C ATOM 148 C ALA A 11 1.395 7.425 -3.609 1.00 0.08 C ATOM 149 O ALA A 11 1.374 7.929 -4.731 1.00 0.10 O ATOM 150 CB ALA A 11 1.653 5.019 -4.261 1.00 0.10 C ATOM 0 H ALA A 11 -0.763 5.443 -4.534 1.00 0.07 H new ATOM 0 HA ALA A 11 1.059 5.737 -2.344 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.718 5.083 -4.038 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.300 4.007 -4.061 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.487 5.260 -5.311 1.00 0.10 H new ATOM 156 N LEU A 12 1.817 8.075 -2.535 1.00 0.11 N ATOM 157 CA LEU A 12 2.310 9.446 -2.618 1.00 0.11 C ATOM 158 C LEU A 12 3.769 9.456 -3.015 1.00 0.11 C ATOM 159 O LEU A 12 4.228 10.337 -3.743 1.00 0.11 O ATOM 160 CB LEU A 12 2.175 10.152 -1.271 1.00 0.15 C ATOM 161 CG LEU A 12 0.798 10.066 -0.616 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.849 10.652 0.784 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.244 10.789 -1.460 1.00 0.15 C ATOM 0 H LEU A 12 1.829 7.678 -1.596 1.00 0.11 H new ATOM 0 HA LEU A 12 1.714 9.967 -3.367 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.911 9.732 -0.585 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.429 11.204 -1.405 1.00 0.15 H new ATOM 0 HG LEU A 12 0.511 9.017 -0.546 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.138 10.586 1.242 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.567 10.095 1.386 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.155 11.697 0.730 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.218 10.716 -0.976 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.034 11.838 -1.561 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.294 10.331 -2.448 1.00 0.15 H new ATOM 174 N TYR A 13 4.496 8.474 -2.516 1.00 0.14 N ATOM 175 CA TYR A 13 5.922 8.383 -2.745 1.00 0.13 C ATOM 176 C TYR A 13 6.234 7.033 -3.371 1.00 0.15 C ATOM 177 O TYR A 13 5.462 6.084 -3.217 1.00 0.21 O ATOM 178 CB TYR A 13 6.700 8.532 -1.424 1.00 0.15 C ATOM 179 CG TYR A 13 6.152 9.577 -0.463 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.782 10.851 -0.891 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.012 9.283 0.885 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.295 11.791 -0.002 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.529 10.217 1.777 1.00 0.25 C ATOM 184 CZ TYR A 13 5.175 11.469 1.331 1.00 0.24 C ATOM 185 OH TYR A 13 4.699 12.403 2.224 1.00 0.28 O ATOM 0 H TYR A 13 4.115 7.721 -1.943 1.00 0.14 H new ATOM 0 HA TYR A 13 6.226 9.189 -3.413 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.712 7.567 -0.917 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.735 8.783 -1.657 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.877 11.108 -1.936 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.287 8.302 1.244 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.010 12.772 -0.351 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.429 9.966 2.823 1.00 0.25 H new ATOM 0 HH TYR A 13 4.676 12.014 3.123 1.00 0.28 H new ATOM 194 N ASP A 14 7.338 6.946 -4.095 1.00 0.15 N ATOM 195 CA ASP A 14 7.781 5.672 -4.635 1.00 0.17 C ATOM 196 C ASP A 14 8.448 4.865 -3.531 1.00 0.15 C ATOM 197 O ASP A 14 9.065 5.432 -2.625 1.00 0.27 O ATOM 198 CB ASP A 14 8.742 5.873 -5.810 1.00 0.24 C ATOM 199 CG ASP A 14 10.121 6.335 -5.389 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.332 7.562 -5.269 1.00 0.97 O ATOM 201 OD2 ASP A 14 10.996 5.478 -5.152 1.00 1.47 O ATOM 0 H ASP A 14 7.940 7.737 -4.321 1.00 0.15 H new ATOM 0 HA ASP A 14 6.914 5.128 -5.011 1.00 0.17 H new ATOM 0 HB2 ASP A 14 8.833 4.936 -6.359 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.316 6.605 -6.497 1.00 0.24 H new ATOM 205 N TYR A 15 8.321 3.550 -3.590 1.00 0.10 N ATOM 206 CA TYR A 15 8.819 2.710 -2.513 1.00 0.10 C ATOM 207 C TYR A 15 9.410 1.413 -3.044 1.00 0.11 C ATOM 208 O TYR A 15 8.716 0.616 -3.679 1.00 0.18 O ATOM 209 CB TYR A 15 7.688 2.400 -1.529 1.00 0.10 C ATOM 210 CG TYR A 15 8.154 1.733 -0.257 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.891 2.439 0.683 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.856 0.402 0.008 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.322 1.842 1.846 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.285 -0.205 1.173 1.00 0.17 C ATOM 215 CZ TYR A 15 9.021 0.520 2.089 1.00 0.19 C ATOM 216 OH TYR A 15 9.450 -0.071 3.254 1.00 0.22 O ATOM 0 H TYR A 15 7.883 3.046 -4.361 1.00 0.10 H new ATOM 0 HA TYR A 15 9.612 3.256 -2.001 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.175 3.328 -1.275 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.958 1.756 -2.020 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.131 3.476 0.499 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.280 -0.167 -0.707 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.894 2.408 2.566 1.00 0.19 H new ATOM 0 HE2 TYR A 15 8.046 -1.240 1.366 1.00 0.17 H new ATOM 0 HH TYR A 15 9.930 -0.899 3.043 1.00 0.22 H new ATOM 225 N GLN A 16 10.695 1.222 -2.790 1.00 0.17 N ATOM 226 CA GLN A 16 11.355 -0.041 -3.082 1.00 0.19 C ATOM 227 C GLN A 16 11.270 -0.947 -1.857 1.00 0.19 C ATOM 228 O GLN A 16 11.796 -0.611 -0.792 1.00 0.24 O ATOM 229 CB GLN A 16 12.820 0.200 -3.479 1.00 0.25 C ATOM 230 CG GLN A 16 13.653 -1.071 -3.667 1.00 0.78 C ATOM 231 CD GLN A 16 13.052 -2.045 -4.667 1.00 0.50 C ATOM 232 OE1 GLN A 16 13.337 -1.973 -5.862 1.00 0.50 O ATOM 233 NE2 GLN A 16 12.231 -2.971 -4.187 1.00 0.45 N ATOM 0 H GLN A 16 11.305 1.930 -2.380 1.00 0.17 H new ATOM 0 HA GLN A 16 10.856 -0.526 -3.921 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.841 0.771 -4.407 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.292 0.817 -2.714 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.654 -0.795 -3.997 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.762 -1.571 -2.705 1.00 0.78 H new ATOM 0 HE21 GLN A 16 12.020 -2.998 -3.190 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.812 -3.656 -4.816 1.00 0.45 H new ATOM 240 N GLU A 17 10.574 -2.076 -2.005 1.00 0.19 N ATOM 241 CA GLU A 17 10.448 -3.055 -0.926 1.00 0.21 C ATOM 242 C GLU A 17 11.825 -3.477 -0.412 1.00 0.29 C ATOM 243 O GLU A 17 12.738 -3.754 -1.196 1.00 0.33 O ATOM 244 CB GLU A 17 9.655 -4.276 -1.412 1.00 0.20 C ATOM 245 CG GLU A 17 10.380 -5.124 -2.444 1.00 0.24 C ATOM 246 CD GLU A 17 9.437 -5.804 -3.420 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.433 -6.389 -2.984 1.00 0.48 O ATOM 248 OE2 GLU A 17 9.691 -5.726 -4.645 1.00 0.41 O ATOM 0 H GLU A 17 10.088 -2.334 -2.864 1.00 0.19 H new ATOM 0 HA GLU A 17 9.908 -2.593 -0.100 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.410 -4.901 -0.553 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.711 -3.935 -1.838 1.00 0.20 H new ATOM 0 HG2 GLU A 17 11.077 -4.495 -2.998 1.00 0.24 H new ATOM 0 HG3 GLU A 17 10.973 -5.882 -1.932 1.00 0.24 H new ATOM 253 N LYS A 18 11.976 -3.493 0.904 1.00 0.35 N ATOM 254 CA LYS A 18 13.229 -3.872 1.530 1.00 0.46 C ATOM 255 C LYS A 18 13.244 -5.373 1.838 1.00 0.44 C ATOM 256 O LYS A 18 14.308 -5.987 1.953 1.00 0.57 O ATOM 257 CB LYS A 18 13.452 -3.036 2.807 1.00 0.58 C ATOM 258 CG LYS A 18 14.538 -3.565 3.699 1.00 1.30 C ATOM 259 CD LYS A 18 14.537 -2.833 5.030 1.00 1.26 C ATOM 260 CE LYS A 18 14.770 -1.342 4.850 1.00 2.20 C ATOM 261 NZ LYS A 18 14.282 -0.560 6.014 1.00 3.04 N ATOM 0 H LYS A 18 11.237 -3.245 1.562 1.00 0.35 H new ATOM 0 HA LYS A 18 14.048 -3.668 0.840 1.00 0.46 H new ATOM 0 HB2 LYS A 18 13.696 -2.013 2.521 1.00 0.58 H new ATOM 0 HB3 LYS A 18 12.520 -2.996 3.371 1.00 0.58 H new ATOM 0 HG2 LYS A 18 14.393 -4.633 3.864 1.00 1.30 H new ATOM 0 HG3 LYS A 18 15.506 -3.446 3.213 1.00 1.30 H new ATOM 0 HD2 LYS A 18 13.584 -2.994 5.534 1.00 1.26 H new ATOM 0 HD3 LYS A 18 15.312 -3.248 5.674 1.00 1.26 H new ATOM 0 HE2 LYS A 18 15.835 -1.156 4.708 1.00 2.20 H new ATOM 0 HE3 LYS A 18 14.264 -1.002 3.947 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 14.460 0.452 5.852 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 13.261 -0.717 6.134 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 14.783 -0.866 6.872 1.00 3.04 H new ATOM 271 N SER A 19 12.066 -5.969 1.928 1.00 0.39 N ATOM 272 CA SER A 19 11.940 -7.373 2.262 1.00 0.40 C ATOM 273 C SER A 19 10.769 -7.966 1.483 1.00 0.36 C ATOM 274 O SER A 19 9.881 -7.228 1.066 1.00 0.29 O ATOM 275 CB SER A 19 11.732 -7.518 3.778 1.00 0.42 C ATOM 276 OG SER A 19 10.521 -6.914 4.196 1.00 0.85 O ATOM 0 H SER A 19 11.177 -5.494 1.772 1.00 0.39 H new ATOM 0 HA SER A 19 12.846 -7.914 1.989 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.724 -8.575 4.046 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.569 -7.061 4.306 1.00 0.42 H new ATOM 0 HG SER A 19 10.524 -5.967 3.944 1.00 0.85 H new ATOM 281 N PRO A 20 10.763 -9.292 1.237 1.00 0.45 N ATOM 282 CA PRO A 20 9.656 -9.970 0.537 1.00 0.48 C ATOM 283 C PRO A 20 8.297 -9.814 1.232 1.00 0.42 C ATOM 284 O PRO A 20 7.271 -10.242 0.704 1.00 0.66 O ATOM 285 CB PRO A 20 10.077 -11.446 0.524 1.00 0.62 C ATOM 286 CG PRO A 20 11.152 -11.559 1.549 1.00 0.63 C ATOM 287 CD PRO A 20 11.852 -10.232 1.552 1.00 0.56 C ATOM 0 HA PRO A 20 9.506 -9.539 -0.453 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.236 -12.097 0.763 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.440 -11.743 -0.460 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.735 -11.784 2.531 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.843 -12.366 1.304 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.307 -10.016 2.519 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.649 -10.193 0.809 1.00 0.56 H new ATOM 292 N ALA A 21 8.293 -9.216 2.420 1.00 0.28 N ATOM 293 CA ALA A 21 7.055 -8.952 3.138 1.00 0.24 C ATOM 294 C ALA A 21 6.521 -7.569 2.776 1.00 0.20 C ATOM 295 O ALA A 21 5.368 -7.242 3.052 1.00 0.28 O ATOM 296 CB ALA A 21 7.273 -9.071 4.638 1.00 0.27 C ATOM 0 H ALA A 21 9.135 -8.906 2.904 1.00 0.28 H new ATOM 0 HA ALA A 21 6.314 -9.696 2.844 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.337 -8.870 5.159 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.613 -10.079 4.877 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.026 -8.349 4.955 1.00 0.27 H new ATOM 302 N GLU A 22 7.380 -6.771 2.157 1.00 0.13 N ATOM 303 CA GLU A 22 7.019 -5.450 1.670 1.00 0.13 C ATOM 304 C GLU A 22 6.643 -5.538 0.202 1.00 0.16 C ATOM 305 O GLU A 22 6.709 -6.615 -0.392 1.00 0.26 O ATOM 306 CB GLU A 22 8.195 -4.490 1.839 1.00 0.15 C ATOM 307 CG GLU A 22 8.499 -4.143 3.277 1.00 0.19 C ATOM 308 CD GLU A 22 9.907 -3.615 3.452 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.180 -2.492 2.988 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.735 -4.303 4.080 1.00 0.47 O ATOM 0 H GLU A 22 8.352 -7.025 1.978 1.00 0.13 H new ATOM 0 HA GLU A 22 6.171 -5.077 2.244 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.082 -4.934 1.387 1.00 0.15 H new ATOM 0 HB3 GLU A 22 7.984 -3.572 1.291 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.786 -3.396 3.627 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.365 -5.028 3.899 1.00 0.19 H new ATOM 315 N VAL A 23 6.225 -4.423 -0.383 1.00 0.15 N ATOM 316 CA VAL A 23 5.978 -4.391 -1.822 1.00 0.20 C ATOM 317 C VAL A 23 6.558 -3.123 -2.451 1.00 0.16 C ATOM 318 O VAL A 23 6.649 -2.076 -1.805 1.00 0.19 O ATOM 319 CB VAL A 23 4.470 -4.494 -2.178 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.725 -5.377 -1.203 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.817 -3.130 -2.253 1.00 0.96 C ATOM 0 H VAL A 23 6.052 -3.543 0.104 1.00 0.15 H new ATOM 0 HA VAL A 23 6.479 -5.269 -2.231 1.00 0.20 H new ATOM 0 HB VAL A 23 4.414 -4.953 -3.165 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.673 -5.424 -1.485 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.151 -6.380 -1.222 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.813 -4.964 -0.198 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.763 -3.245 -2.504 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.908 -2.630 -1.289 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.310 -2.532 -3.020 1.00 0.96 H new ATOM 331 N THR A 24 6.974 -3.240 -3.700 1.00 0.17 N ATOM 332 CA THR A 24 7.434 -2.095 -4.473 1.00 0.16 C ATOM 333 C THR A 24 6.261 -1.386 -5.143 1.00 0.13 C ATOM 334 O THR A 24 5.409 -2.026 -5.770 1.00 0.16 O ATOM 335 CB THR A 24 8.455 -2.532 -5.538 1.00 0.23 C ATOM 336 OG1 THR A 24 9.577 -3.128 -4.892 1.00 0.29 O ATOM 337 CG2 THR A 24 8.919 -1.355 -6.384 1.00 0.24 C ATOM 0 H THR A 24 7.003 -4.125 -4.206 1.00 0.17 H new ATOM 0 HA THR A 24 7.917 -1.401 -3.785 1.00 0.16 H new ATOM 0 HB THR A 24 7.973 -3.251 -6.201 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.687 -4.048 -5.210 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.639 -1.701 -7.125 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.062 -0.911 -6.890 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.388 -0.609 -5.743 1.00 0.24 H new ATOM 345 N MET A 25 6.229 -0.068 -5.017 1.00 0.12 N ATOM 346 CA MET A 25 5.141 0.730 -5.559 1.00 0.12 C ATOM 347 C MET A 25 5.668 2.043 -6.124 1.00 0.11 C ATOM 348 O MET A 25 6.696 2.554 -5.674 1.00 0.15 O ATOM 349 CB MET A 25 4.100 1.019 -4.473 1.00 0.12 C ATOM 350 CG MET A 25 4.613 1.939 -3.370 1.00 0.10 C ATOM 351 SD MET A 25 3.371 2.308 -2.119 1.00 0.14 S ATOM 352 CE MET A 25 4.265 3.498 -1.127 1.00 0.15 C ATOM 0 H MET A 25 6.950 0.474 -4.541 1.00 0.12 H new ATOM 0 HA MET A 25 4.672 0.163 -6.363 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.222 1.471 -4.934 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.778 0.077 -4.029 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.475 1.475 -2.891 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.959 2.872 -3.815 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.573 4.252 -0.751 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.739 2.989 -0.287 1.00 0.15 H new ATOM 0 HE3 MET A 25 5.029 3.979 -1.737 1.00 0.15 H new ATOM 360 N LYS A 26 4.971 2.579 -7.111 1.00 0.14 N ATOM 361 CA LYS A 26 5.300 3.885 -7.655 1.00 0.18 C ATOM 362 C LYS A 26 4.193 4.866 -7.341 1.00 0.15 C ATOM 363 O LYS A 26 3.010 4.537 -7.448 1.00 0.17 O ATOM 364 CB LYS A 26 5.524 3.825 -9.171 1.00 0.29 C ATOM 365 CG LYS A 26 6.834 3.175 -9.590 1.00 1.03 C ATOM 366 CD LYS A 26 8.037 4.015 -9.189 1.00 0.91 C ATOM 367 CE LYS A 26 9.318 3.486 -9.818 1.00 1.19 C ATOM 368 NZ LYS A 26 10.513 4.251 -9.374 1.00 1.82 N ATOM 0 H LYS A 26 4.170 2.128 -7.553 1.00 0.14 H new ATOM 0 HA LYS A 26 6.229 4.216 -7.191 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.699 3.277 -9.626 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.492 4.839 -9.571 1.00 0.29 H new ATOM 0 HG2 LYS A 26 6.912 2.188 -9.134 1.00 1.03 H new ATOM 0 HG3 LYS A 26 6.837 3.028 -10.670 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.879 5.049 -9.496 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.136 4.016 -8.104 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.443 2.435 -9.557 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.237 3.538 -10.904 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 11.364 3.859 -9.825 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 10.406 5.249 -9.645 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 10.606 4.181 -8.341 1.00 1.82 H new ATOM 378 N LYS A 27 4.578 6.061 -6.927 1.00 0.16 N ATOM 379 CA LYS A 27 3.618 7.109 -6.620 1.00 0.14 C ATOM 380 C LYS A 27 2.719 7.392 -7.817 1.00 0.13 C ATOM 381 O LYS A 27 3.136 7.275 -8.973 1.00 0.15 O ATOM 382 CB LYS A 27 4.317 8.393 -6.159 1.00 0.17 C ATOM 383 CG LYS A 27 4.864 9.269 -7.272 1.00 0.20 C ATOM 384 CD LYS A 27 6.201 8.765 -7.798 1.00 0.36 C ATOM 385 CE LYS A 27 6.820 9.741 -8.781 1.00 0.94 C ATOM 386 NZ LYS A 27 8.225 9.387 -9.105 1.00 1.04 N ATOM 0 H LYS A 27 5.553 6.331 -6.795 1.00 0.16 H new ATOM 0 HA LYS A 27 2.997 6.752 -5.798 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.612 8.980 -5.570 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.138 8.122 -5.495 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.144 9.305 -8.090 1.00 0.20 H new ATOM 0 HG3 LYS A 27 4.981 10.289 -6.905 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.884 8.606 -6.964 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.061 7.799 -8.283 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.229 9.757 -9.697 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.787 10.747 -8.363 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.611 10.079 -9.779 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.795 9.397 -8.235 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.255 8.437 -9.528 1.00 1.04 H new ATOM 396 N GLY A 28 1.483 7.746 -7.528 1.00 0.13 N ATOM 397 CA GLY A 28 0.509 7.968 -8.572 1.00 0.15 C ATOM 398 C GLY A 28 -0.370 6.754 -8.794 1.00 0.14 C ATOM 399 O GLY A 28 -1.494 6.872 -9.283 1.00 0.21 O ATOM 0 H GLY A 28 1.132 7.885 -6.581 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.114 8.824 -8.311 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.023 8.219 -9.500 1.00 0.15 H new ATOM 403 N ASP A 29 0.139 5.581 -8.436 1.00 0.13 N ATOM 404 CA ASP A 29 -0.619 4.349 -8.598 1.00 0.14 C ATOM 405 C ASP A 29 -1.632 4.176 -7.478 1.00 0.13 C ATOM 406 O ASP A 29 -1.404 4.599 -6.341 1.00 0.20 O ATOM 407 CB ASP A 29 0.305 3.127 -8.641 1.00 0.18 C ATOM 408 CG ASP A 29 0.936 2.909 -9.998 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.231 2.447 -10.917 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.145 3.178 -10.154 1.00 0.87 O ATOM 0 H ASP A 29 1.068 5.458 -8.034 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.149 4.424 -9.548 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.092 3.247 -7.896 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.263 2.239 -8.364 1.00 0.18 H new ATOM 414 N ILE A 30 -2.750 3.557 -7.818 1.00 0.11 N ATOM 415 CA ILE A 30 -3.805 3.279 -6.856 1.00 0.11 C ATOM 416 C ILE A 30 -3.695 1.831 -6.395 1.00 0.11 C ATOM 417 O ILE A 30 -3.949 0.909 -7.168 1.00 0.18 O ATOM 418 CB ILE A 30 -5.206 3.507 -7.472 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.270 4.855 -8.207 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.283 3.430 -6.396 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.902 6.044 -7.348 1.00 0.30 C ATOM 0 H ILE A 30 -2.952 3.234 -8.764 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.685 3.960 -6.014 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.389 2.717 -8.200 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.601 4.820 -9.067 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.279 4.998 -8.594 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.261 3.593 -6.848 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.259 2.446 -5.927 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.100 4.196 -5.642 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.972 6.956 -7.940 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.586 6.107 -6.502 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.882 5.927 -6.982 1.00 0.30 H new ATOM 432 N LEU A 31 -3.297 1.626 -5.148 1.00 0.11 N ATOM 433 CA LEU A 31 -3.089 0.276 -4.653 1.00 0.11 C ATOM 434 C LEU A 31 -4.343 -0.225 -3.950 1.00 0.12 C ATOM 435 O LEU A 31 -5.229 0.557 -3.594 1.00 0.15 O ATOM 436 CB LEU A 31 -1.912 0.183 -3.672 1.00 0.12 C ATOM 437 CG LEU A 31 -0.729 1.127 -3.902 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.448 0.669 -3.071 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.317 1.198 -5.362 1.00 0.14 C ATOM 0 H LEU A 31 -3.114 2.366 -4.470 1.00 0.11 H new ATOM 0 HA LEU A 31 -2.860 -0.341 -5.522 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.295 0.362 -2.667 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.536 -0.840 -3.692 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.046 2.126 -3.603 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.291 1.340 -3.234 1.00 0.18 H new ATOM 0 HD12 LEU A 31 0.174 0.679 -2.016 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.728 -0.343 -3.363 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.526 1.881 -5.469 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.026 0.206 -5.707 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.155 1.558 -5.959 1.00 0.14 H new ATOM 450 N THR A 32 -4.400 -1.526 -3.742 1.00 0.14 N ATOM 451 CA THR A 32 -5.512 -2.133 -3.030 1.00 0.17 C ATOM 452 C THR A 32 -5.228 -2.143 -1.535 1.00 0.14 C ATOM 453 O THR A 32 -4.166 -2.591 -1.108 1.00 0.16 O ATOM 454 CB THR A 32 -5.758 -3.578 -3.510 1.00 0.25 C ATOM 455 OG1 THR A 32 -5.932 -3.591 -4.928 1.00 0.37 O ATOM 456 CG2 THR A 32 -6.981 -4.181 -2.836 1.00 0.28 C ATOM 0 H THR A 32 -3.688 -2.186 -4.056 1.00 0.14 H new ATOM 0 HA THR A 32 -6.404 -1.541 -3.234 1.00 0.17 H new ATOM 0 HB THR A 32 -4.890 -4.180 -3.240 1.00 0.25 H new ATOM 0 HG1 THR A 32 -5.056 -3.550 -5.365 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.129 -5.200 -3.194 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.832 -4.194 -1.756 1.00 0.28 H new ATOM 0 HG23 THR A 32 -7.860 -3.582 -3.074 1.00 0.28 H new ATOM 464 N LEU A 33 -6.163 -1.635 -0.744 1.00 0.14 N ATOM 465 CA LEU A 33 -5.994 -1.630 0.697 1.00 0.15 C ATOM 466 C LEU A 33 -6.436 -2.957 1.287 1.00 0.16 C ATOM 467 O LEU A 33 -7.546 -3.424 1.032 1.00 0.30 O ATOM 468 CB LEU A 33 -6.767 -0.488 1.361 1.00 0.21 C ATOM 469 CG LEU A 33 -5.913 0.442 2.228 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.766 1.170 3.252 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.792 -0.318 2.922 1.00 0.21 C ATOM 0 H LEU A 33 -7.037 -1.226 -1.074 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.933 -1.477 0.895 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.252 0.104 0.585 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.558 -0.913 1.978 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.463 1.180 1.564 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -6.134 1.823 3.854 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.520 1.767 2.739 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.257 0.443 3.899 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.206 0.372 3.529 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.218 -1.091 3.561 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.148 -0.780 2.174 1.00 0.21 H new ATOM 482 N LEU A 34 -5.551 -3.557 2.061 1.00 0.10 N ATOM 483 CA LEU A 34 -5.817 -4.826 2.717 1.00 0.11 C ATOM 484 C LEU A 34 -5.911 -4.632 4.231 1.00 0.13 C ATOM 485 O LEU A 34 -6.679 -5.312 4.909 1.00 0.23 O ATOM 486 CB LEU A 34 -4.703 -5.818 2.365 1.00 0.12 C ATOM 487 CG LEU A 34 -4.587 -6.158 0.869 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.379 -7.042 0.611 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.850 -6.839 0.358 1.00 0.17 C ATOM 0 H LEU A 34 -4.624 -3.178 2.254 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.771 -5.223 2.370 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.751 -5.409 2.704 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.869 -6.741 2.921 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.460 -5.221 0.327 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.316 -7.270 -0.453 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.474 -6.522 0.925 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.479 -7.969 1.176 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.737 -7.067 -0.702 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.015 -7.763 0.912 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.703 -6.175 0.498 1.00 0.17 H new ATOM 500 N ASN A 35 -5.134 -3.686 4.746 1.00 0.10 N ATOM 501 CA ASN A 35 -5.120 -3.383 6.175 1.00 0.13 C ATOM 502 C ASN A 35 -4.766 -1.920 6.408 1.00 0.15 C ATOM 503 O ASN A 35 -3.881 -1.382 5.742 1.00 0.16 O ATOM 504 CB ASN A 35 -4.114 -4.286 6.907 1.00 0.15 C ATOM 505 CG ASN A 35 -3.409 -3.578 8.055 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.861 -3.612 9.197 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.312 -2.893 7.750 1.00 0.18 N ATOM 0 H ASN A 35 -4.500 -3.111 4.191 1.00 0.10 H new ATOM 0 HA ASN A 35 -6.118 -3.571 6.572 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.634 -5.163 7.292 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.370 -4.644 6.195 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.817 -2.373 8.475 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.965 -2.887 6.791 1.00 0.18 H new ATOM 513 N SER A 36 -5.452 -1.290 7.352 1.00 0.20 N ATOM 514 CA SER A 36 -5.149 0.080 7.733 1.00 0.24 C ATOM 515 C SER A 36 -5.213 0.254 9.247 1.00 0.31 C ATOM 516 O SER A 36 -5.174 1.376 9.753 1.00 0.41 O ATOM 517 CB SER A 36 -6.126 1.030 7.045 1.00 0.29 C ATOM 518 OG SER A 36 -7.454 0.540 7.130 1.00 0.74 O ATOM 0 H SER A 36 -6.225 -1.709 7.869 1.00 0.20 H new ATOM 0 HA SER A 36 -4.134 0.315 7.414 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.068 2.015 7.507 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.845 1.152 5.999 1.00 0.29 H new ATOM 0 HG SER A 36 -8.063 1.165 6.684 1.00 0.74 H new ATOM 523 N THR A 37 -5.291 -0.855 9.972 1.00 0.30 N ATOM 524 CA THR A 37 -5.432 -0.795 11.419 1.00 0.38 C ATOM 525 C THR A 37 -4.060 -0.805 12.103 1.00 0.38 C ATOM 526 O THR A 37 -3.943 -0.511 13.292 1.00 0.49 O ATOM 527 CB THR A 37 -6.313 -1.954 11.951 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.714 -1.691 13.303 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.581 -3.287 11.889 1.00 0.41 C ATOM 0 H THR A 37 -5.259 -1.798 9.585 1.00 0.30 H new ATOM 0 HA THR A 37 -5.931 0.143 11.661 1.00 0.38 H new ATOM 0 HB THR A 37 -7.194 -2.017 11.312 1.00 0.43 H new ATOM 0 HG1 THR A 37 -5.972 -1.274 13.789 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.229 -4.076 12.270 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.311 -3.506 10.856 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.678 -3.235 12.497 1.00 0.41 H new ATOM 537 N ASN A 38 -3.022 -1.130 11.342 1.00 0.35 N ATOM 538 CA ASN A 38 -1.662 -1.094 11.863 1.00 0.36 C ATOM 539 C ASN A 38 -1.053 0.274 11.586 1.00 0.41 C ATOM 540 O ASN A 38 -0.800 0.619 10.439 1.00 0.61 O ATOM 541 CB ASN A 38 -0.807 -2.192 11.220 1.00 0.33 C ATOM 542 CG ASN A 38 0.546 -2.342 11.890 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.704 -2.037 13.070 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.531 -2.822 11.149 1.00 0.35 N ATOM 0 H ASN A 38 -3.095 -1.420 10.367 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.689 -1.270 12.938 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.341 -3.141 11.271 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.663 -1.964 10.164 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.458 -2.950 11.554 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.363 -3.065 10.173 1.00 0.35 H new ATOM 550 N LYS A 39 -0.825 1.052 12.641 1.00 0.39 N ATOM 551 CA LYS A 39 -0.368 2.442 12.498 1.00 0.49 C ATOM 552 C LYS A 39 1.034 2.536 11.881 1.00 0.43 C ATOM 553 O LYS A 39 1.467 3.612 11.472 1.00 0.51 O ATOM 554 CB LYS A 39 -0.390 3.165 13.856 1.00 0.64 C ATOM 555 CG LYS A 39 0.720 2.742 14.815 1.00 0.69 C ATOM 556 CD LYS A 39 0.699 3.552 16.101 1.00 0.97 C ATOM 557 CE LYS A 39 1.285 4.945 15.914 1.00 1.29 C ATOM 558 NZ LYS A 39 1.259 5.718 17.182 1.00 1.87 N ATOM 0 H LYS A 39 -0.948 0.748 13.607 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.063 2.931 11.816 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.314 4.239 13.683 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.353 2.986 14.333 1.00 0.64 H new ATOM 0 HG2 LYS A 39 0.611 1.683 15.051 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.687 2.862 14.326 1.00 0.69 H new ATOM 0 HD2 LYS A 39 -0.327 3.637 16.458 1.00 0.97 H new ATOM 0 HD3 LYS A 39 1.262 3.023 16.870 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.311 4.865 15.556 1.00 1.29 H new ATOM 0 HE3 LYS A 39 0.721 5.479 15.149 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 1.665 6.662 17.021 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 0.277 5.815 17.510 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 1.817 5.219 17.904 1.00 1.87 H new ATOM 568 N ASP A 40 1.736 1.414 11.812 1.00 0.36 N ATOM 569 CA ASP A 40 3.082 1.391 11.248 1.00 0.39 C ATOM 570 C ASP A 40 3.050 0.898 9.812 1.00 0.31 C ATOM 571 O ASP A 40 3.309 1.651 8.871 1.00 0.36 O ATOM 572 CB ASP A 40 4.009 0.499 12.079 1.00 0.48 C ATOM 573 CG ASP A 40 4.354 1.102 13.424 1.00 1.00 C ATOM 574 OD1 ASP A 40 5.229 1.990 13.477 1.00 1.92 O ATOM 575 OD2 ASP A 40 3.737 0.700 14.437 1.00 1.37 O ATOM 0 H ASP A 40 1.399 0.508 12.138 1.00 0.36 H new ATOM 0 HA ASP A 40 3.468 2.410 11.267 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.533 -0.469 12.232 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.928 0.318 11.521 1.00 0.48 H new ATOM 579 N TRP A 41 2.712 -0.369 9.655 1.00 0.25 N ATOM 580 CA TRP A 41 2.727 -1.012 8.355 1.00 0.20 C ATOM 581 C TRP A 41 1.319 -1.336 7.880 1.00 0.18 C ATOM 582 O TRP A 41 0.603 -2.117 8.507 1.00 0.25 O ATOM 583 CB TRP A 41 3.552 -2.296 8.419 1.00 0.23 C ATOM 584 CG TRP A 41 5.017 -2.063 8.631 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.670 -2.018 9.826 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.010 -1.850 7.620 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.008 -1.789 9.621 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.241 -1.680 8.277 1.00 0.25 C ATOM 589 CE3 TRP A 41 5.981 -1.787 6.222 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.428 -1.448 7.588 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.162 -1.556 5.541 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.371 -1.391 6.226 1.00 0.19 C ATOM 0 H TRP A 41 2.421 -0.977 10.420 1.00 0.25 H new ATOM 0 HA TRP A 41 3.177 -0.319 7.644 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.172 -2.921 9.227 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.412 -2.853 7.493 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.204 -2.144 10.792 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.715 -1.712 10.353 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.053 -1.916 5.685 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.362 -1.318 8.114 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.151 -1.502 4.462 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.277 -1.215 5.665 1.00 0.19 H new ATOM 602 N TRP A 42 0.928 -0.736 6.775 1.00 0.11 N ATOM 603 CA TRP A 42 -0.332 -1.069 6.142 1.00 0.10 C ATOM 604 C TRP A 42 -0.108 -2.199 5.154 1.00 0.09 C ATOM 605 O TRP A 42 1.014 -2.419 4.704 1.00 0.13 O ATOM 606 CB TRP A 42 -0.930 0.137 5.421 1.00 0.12 C ATOM 607 CG TRP A 42 -1.533 1.160 6.337 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.576 1.143 7.696 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.182 2.358 5.938 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.192 2.280 8.166 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.574 3.042 7.099 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.454 2.913 4.703 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.227 4.270 7.053 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.104 4.132 4.645 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.483 4.801 5.817 1.00 0.30 C ATOM 0 H TRP A 42 1.465 -0.014 6.295 1.00 0.11 H new ATOM 0 HA TRP A 42 -1.036 -1.379 6.914 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.152 0.613 4.824 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.696 -0.211 4.727 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -1.183 0.351 8.317 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.339 2.515 9.148 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.164 2.403 3.797 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.520 4.784 7.956 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.323 4.574 3.684 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -3.987 5.754 5.744 1.00 0.30 H new ATOM 625 N LYS A 43 -1.166 -2.905 4.812 1.00 0.08 N ATOM 626 CA LYS A 43 -1.046 -4.011 3.886 1.00 0.09 C ATOM 627 C LYS A 43 -1.729 -3.626 2.594 1.00 0.08 C ATOM 628 O LYS A 43 -2.888 -3.214 2.600 1.00 0.08 O ATOM 629 CB LYS A 43 -1.656 -5.297 4.455 1.00 0.11 C ATOM 630 CG LYS A 43 -1.031 -6.557 3.873 1.00 0.16 C ATOM 631 CD LYS A 43 -1.633 -7.812 4.486 1.00 0.20 C ATOM 632 CE LYS A 43 -1.085 -9.084 3.850 1.00 0.25 C ATOM 633 NZ LYS A 43 0.343 -9.328 4.189 1.00 1.07 N ATOM 0 H LYS A 43 -2.110 -2.735 5.158 1.00 0.08 H new ATOM 0 HA LYS A 43 0.010 -4.215 3.709 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.533 -5.303 5.538 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.728 -5.304 4.256 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.178 -6.572 2.793 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.045 -6.545 4.048 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.428 -7.826 5.556 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.716 -7.787 4.369 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.682 -9.935 4.177 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.191 -9.018 2.767 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.934 -9.150 3.352 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.631 -8.690 4.958 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.464 -10.315 4.495 1.00 1.07 H new ATOM 643 N VAL A 44 -1.006 -3.723 1.501 1.00 0.11 N ATOM 644 CA VAL A 44 -1.526 -3.321 0.212 1.00 0.12 C ATOM 645 C VAL A 44 -1.185 -4.353 -0.846 1.00 0.13 C ATOM 646 O VAL A 44 -0.380 -5.260 -0.614 1.00 0.20 O ATOM 647 CB VAL A 44 -0.974 -1.946 -0.229 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.416 -0.847 0.724 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.540 -1.988 -0.324 1.00 0.13 C ATOM 0 H VAL A 44 -0.050 -4.079 1.479 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.608 -3.242 0.318 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.380 -1.721 -1.215 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.013 0.109 0.389 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.505 -0.796 0.741 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.048 -1.065 1.726 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.912 -1.012 -0.636 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.959 -2.242 0.650 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.838 -2.740 -1.054 1.00 0.13 H new ATOM 659 N GLU A 45 -1.797 -4.205 -2.001 1.00 0.16 N ATOM 660 CA GLU A 45 -1.545 -5.089 -3.119 1.00 0.17 C ATOM 661 C GLU A 45 -1.271 -4.273 -4.370 1.00 0.17 C ATOM 662 O GLU A 45 -2.048 -3.382 -4.727 1.00 0.18 O ATOM 663 CB GLU A 45 -2.731 -6.022 -3.358 1.00 0.24 C ATOM 664 CG GLU A 45 -2.518 -6.960 -4.537 1.00 0.36 C ATOM 665 CD GLU A 45 -3.769 -7.715 -4.916 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.217 -8.577 -4.132 1.00 0.63 O ATOM 667 OE2 GLU A 45 -4.324 -7.439 -5.997 1.00 0.77 O ATOM 0 H GLU A 45 -2.480 -3.472 -2.191 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.672 -5.698 -2.883 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -2.910 -6.612 -2.459 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.627 -5.426 -3.532 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.172 -6.385 -5.396 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -1.730 -7.672 -4.292 1.00 0.36 H new ATOM 672 N VAL A 46 -0.159 -4.576 -5.019 1.00 0.20 N ATOM 673 CA VAL A 46 0.214 -3.917 -6.258 1.00 0.23 C ATOM 674 C VAL A 46 0.628 -4.977 -7.263 1.00 0.32 C ATOM 675 O VAL A 46 1.469 -5.819 -6.955 1.00 0.39 O ATOM 676 CB VAL A 46 1.369 -2.904 -6.067 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.140 -1.662 -6.912 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.541 -2.526 -4.608 1.00 0.25 C ATOM 0 H VAL A 46 0.507 -5.282 -4.704 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.648 -3.354 -6.614 1.00 0.23 H new ATOM 0 HB VAL A 46 2.288 -3.388 -6.398 1.00 0.24 H new ATOM 0 HG11 VAL A 46 1.963 -0.963 -6.763 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.088 -1.942 -7.964 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.204 -1.188 -6.616 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.360 -1.814 -4.511 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.621 -2.073 -4.238 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.766 -3.419 -4.025 1.00 0.25 H new ATOM 688 N ASN A 47 0.021 -4.924 -8.449 1.00 0.46 N ATOM 689 CA ASN A 47 0.144 -5.958 -9.487 1.00 0.62 C ATOM 690 C ASN A 47 -0.130 -7.359 -8.924 1.00 0.56 C ATOM 691 O ASN A 47 -1.278 -7.810 -8.928 1.00 0.64 O ATOM 692 CB ASN A 47 1.482 -5.889 -10.291 1.00 0.79 C ATOM 693 CG ASN A 47 2.766 -5.947 -9.469 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.243 -7.023 -9.108 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.365 -4.795 -9.209 1.00 0.84 N ATOM 0 H ASN A 47 -0.582 -4.149 -8.724 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.634 -5.741 -10.219 1.00 0.62 H new ATOM 0 HB2 ASN A 47 1.495 -6.712 -11.005 1.00 0.79 H new ATOM 0 HB3 ASN A 47 1.487 -4.965 -10.869 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.247 -4.783 -8.696 1.00 0.84 H new ATOM 0 HD22 ASN A 47 2.945 -3.920 -9.521 1.00 0.84 H new ATOM 701 N ASP A 48 0.889 -8.032 -8.419 1.00 0.53 N ATOM 702 CA ASP A 48 0.716 -9.363 -7.855 1.00 0.55 C ATOM 703 C ASP A 48 1.466 -9.492 -6.529 1.00 0.54 C ATOM 704 O ASP A 48 1.469 -10.548 -5.894 1.00 0.72 O ATOM 705 CB ASP A 48 1.191 -10.429 -8.846 1.00 0.68 C ATOM 706 CG ASP A 48 0.778 -11.833 -8.444 1.00 1.24 C ATOM 707 OD1 ASP A 48 -0.436 -12.132 -8.485 1.00 2.13 O ATOM 708 OD2 ASP A 48 1.664 -12.652 -8.120 1.00 1.63 O ATOM 0 H ASP A 48 1.846 -7.680 -8.387 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.346 -9.517 -7.662 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.788 -10.206 -9.834 1.00 0.68 H new ATOM 0 HB3 ASP A 48 2.277 -10.384 -8.928 1.00 0.68 H new ATOM 712 N ARG A 49 2.088 -8.401 -6.102 1.00 0.43 N ATOM 713 CA ARG A 49 2.809 -8.384 -4.837 1.00 0.48 C ATOM 714 C ARG A 49 1.918 -7.823 -3.738 1.00 0.34 C ATOM 715 O ARG A 49 1.599 -6.631 -3.724 1.00 0.31 O ATOM 716 CB ARG A 49 4.112 -7.567 -4.935 1.00 0.65 C ATOM 717 CG ARG A 49 5.324 -8.359 -5.427 1.00 1.12 C ATOM 718 CD ARG A 49 6.626 -7.551 -5.358 1.00 1.33 C ATOM 719 NE ARG A 49 6.880 -6.756 -6.573 1.00 1.21 N ATOM 720 CZ ARG A 49 6.438 -5.519 -6.777 1.00 1.15 C ATOM 721 NH1 ARG A 49 5.684 -4.905 -5.871 1.00 1.54 N ATOM 722 NH2 ARG A 49 6.759 -4.900 -7.907 1.00 1.51 N ATOM 0 H ARG A 49 2.108 -7.518 -6.612 1.00 0.43 H new ATOM 0 HA ARG A 49 3.081 -9.411 -4.594 1.00 0.48 H new ATOM 0 HB2 ARG A 49 3.948 -6.725 -5.607 1.00 0.65 H new ATOM 0 HB3 ARG A 49 4.340 -7.152 -3.953 1.00 0.65 H new ATOM 0 HG2 ARG A 49 5.430 -9.263 -4.827 1.00 1.12 H new ATOM 0 HG3 ARG A 49 5.152 -8.677 -6.455 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.587 -6.884 -4.497 1.00 1.33 H new ATOM 0 HD3 ARG A 49 7.461 -8.233 -5.196 1.00 1.33 H new ATOM 0 HE ARG A 49 7.436 -7.187 -7.312 1.00 1.21 H new ATOM 0 HH11 ARG A 49 5.437 -5.383 -5.005 1.00 1.54 H new ATOM 0 HH12 ARG A 49 5.353 -3.956 -6.042 1.00 1.54 H new ATOM 0 HH21 ARG A 49 7.336 -5.374 -8.602 1.00 1.51 H new ATOM 0 HH22 ARG A 49 6.429 -3.951 -8.080 1.00 1.51 H new ATOM 733 N GLN A 50 1.500 -8.701 -2.837 1.00 0.32 N ATOM 734 CA GLN A 50 0.672 -8.317 -1.705 1.00 0.28 C ATOM 735 C GLN A 50 1.536 -8.306 -0.454 1.00 0.29 C ATOM 736 O GLN A 50 2.097 -9.333 -0.075 1.00 0.61 O ATOM 737 CB GLN A 50 -0.481 -9.313 -1.524 1.00 0.45 C ATOM 738 CG GLN A 50 -1.091 -9.805 -2.829 1.00 0.79 C ATOM 739 CD GLN A 50 -2.068 -10.946 -2.618 1.00 1.58 C ATOM 740 OE1 GLN A 50 -1.674 -12.111 -2.573 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.347 -10.631 -2.522 1.00 1.90 N ATOM 0 H GLN A 50 1.725 -9.695 -2.871 1.00 0.32 H new ATOM 0 HA GLN A 50 0.250 -7.328 -1.882 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.119 -10.172 -0.959 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.261 -8.843 -0.925 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.603 -8.978 -3.322 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -0.295 -10.131 -3.498 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.636 -9.654 -2.564 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.046 -11.365 -2.406 1.00 1.90 H new ATOM 748 N GLY A 51 1.650 -7.154 0.182 1.00 0.16 N ATOM 749 CA GLY A 51 2.569 -7.029 1.293 1.00 0.14 C ATOM 750 C GLY A 51 2.340 -5.768 2.096 1.00 0.13 C ATOM 751 O GLY A 51 1.247 -5.211 2.081 1.00 0.18 O ATOM 0 H GLY A 51 1.128 -6.308 -0.047 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.464 -7.896 1.946 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.592 -7.035 0.917 1.00 0.14 H new ATOM 755 N PHE A 52 3.371 -5.314 2.790 1.00 0.09 N ATOM 756 CA PHE A 52 3.254 -4.149 3.652 1.00 0.09 C ATOM 757 C PHE A 52 3.966 -2.927 3.075 1.00 0.10 C ATOM 758 O PHE A 52 4.907 -3.045 2.275 1.00 0.13 O ATOM 759 CB PHE A 52 3.808 -4.458 5.048 1.00 0.11 C ATOM 760 CG PHE A 52 2.909 -5.325 5.886 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.863 -4.768 6.601 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.115 -6.693 5.968 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.037 -5.555 7.380 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.291 -7.486 6.744 1.00 0.34 C ATOM 765 CZ PHE A 52 1.252 -6.915 7.451 1.00 0.30 C ATOM 0 H PHE A 52 4.300 -5.735 2.773 1.00 0.09 H new ATOM 0 HA PHE A 52 2.192 -3.912 3.722 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.775 -4.950 4.943 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.983 -3.519 5.574 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.690 -3.703 6.549 1.00 0.27 H new ATOM 0 HD2 PHE A 52 3.928 -7.144 5.419 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.225 -5.106 7.932 1.00 0.32 H new ATOM 0 HE2 PHE A 52 2.460 -8.551 6.797 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.608 -7.533 8.059 1.00 0.30 H new ATOM 774 N VAL A 53 3.467 -1.758 3.479 1.00 0.09 N ATOM 775 CA VAL A 53 4.090 -0.467 3.184 1.00 0.10 C ATOM 776 C VAL A 53 3.960 0.448 4.397 1.00 0.09 C ATOM 777 O VAL A 53 3.075 0.249 5.234 1.00 0.12 O ATOM 778 CB VAL A 53 3.443 0.245 1.971 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.673 -0.535 0.696 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.954 0.470 2.199 1.00 0.13 C ATOM 0 H VAL A 53 2.610 -1.680 4.026 1.00 0.09 H new ATOM 0 HA VAL A 53 5.134 -0.667 2.944 1.00 0.10 H new ATOM 0 HB VAL A 53 3.922 1.218 1.865 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.208 -0.012 -0.139 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.744 -0.628 0.515 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.233 -1.528 0.792 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.525 0.972 1.332 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.459 -0.490 2.345 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.811 1.090 3.084 1.00 0.13 H new ATOM 790 N PRO A 54 4.842 1.443 4.527 1.00 0.11 N ATOM 791 CA PRO A 54 4.725 2.457 5.574 1.00 0.11 C ATOM 792 C PRO A 54 3.444 3.272 5.417 1.00 0.12 C ATOM 793 O PRO A 54 3.145 3.771 4.327 1.00 0.12 O ATOM 794 CB PRO A 54 5.955 3.344 5.374 1.00 0.12 C ATOM 795 CG PRO A 54 6.417 3.069 3.982 1.00 0.28 C ATOM 796 CD PRO A 54 6.027 1.651 3.681 1.00 0.18 C ATOM 0 HA PRO A 54 4.678 2.016 6.570 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.706 4.397 5.505 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.733 3.108 6.100 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.954 3.758 3.275 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.495 3.202 3.897 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.797 1.512 2.625 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.826 0.952 3.928 1.00 0.18 H new ATOM 801 N ALA A 55 2.696 3.404 6.505 1.00 0.13 N ATOM 802 CA ALA A 55 1.417 4.105 6.487 1.00 0.16 C ATOM 803 C ALA A 55 1.578 5.556 6.036 1.00 0.17 C ATOM 804 O ALA A 55 0.682 6.131 5.424 1.00 0.30 O ATOM 805 CB ALA A 55 0.780 4.052 7.867 1.00 0.20 C ATOM 0 H ALA A 55 2.955 3.032 7.418 1.00 0.13 H new ATOM 0 HA ALA A 55 0.768 3.605 5.768 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.175 4.577 7.847 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.617 3.013 8.153 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.441 4.528 8.591 1.00 0.20 H new ATOM 811 N ALA A 56 2.734 6.136 6.327 1.00 0.12 N ATOM 812 CA ALA A 56 3.001 7.533 6.001 1.00 0.13 C ATOM 813 C ALA A 56 3.358 7.733 4.527 1.00 0.14 C ATOM 814 O ALA A 56 3.633 8.858 4.102 1.00 0.27 O ATOM 815 CB ALA A 56 4.126 8.053 6.877 1.00 0.14 C ATOM 0 H ALA A 56 3.507 5.659 6.791 1.00 0.12 H new ATOM 0 HA ALA A 56 2.085 8.093 6.190 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.325 9.097 6.633 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.837 7.974 7.925 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.025 7.462 6.703 1.00 0.14 H new ATOM 821 N TYR A 57 3.359 6.658 3.751 1.00 0.10 N ATOM 822 CA TYR A 57 3.742 6.742 2.339 1.00 0.11 C ATOM 823 C TYR A 57 2.533 6.655 1.422 1.00 0.11 C ATOM 824 O TYR A 57 2.553 7.165 0.300 1.00 0.16 O ATOM 825 CB TYR A 57 4.764 5.656 1.977 1.00 0.12 C ATOM 826 CG TYR A 57 6.190 6.039 2.308 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.492 6.690 3.496 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.231 5.744 1.439 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.792 7.034 3.809 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.530 6.081 1.744 1.00 0.26 C ATOM 831 CZ TYR A 57 8.807 6.755 2.901 1.00 0.31 C ATOM 832 OH TYR A 57 10.107 7.063 3.232 1.00 0.39 O ATOM 0 H TYR A 57 3.102 5.723 4.067 1.00 0.10 H new ATOM 0 HA TYR A 57 4.206 7.717 2.192 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.510 4.738 2.506 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.692 5.440 0.911 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.697 6.931 4.187 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.018 5.241 0.507 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.018 7.515 4.749 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.330 5.813 1.070 1.00 0.26 H new ATOM 0 HH TYR A 57 10.701 6.807 2.496 1.00 0.39 H new ATOM 841 N VAL A 58 1.483 6.010 1.893 1.00 0.10 N ATOM 842 CA VAL A 58 0.258 5.901 1.120 1.00 0.09 C ATOM 843 C VAL A 58 -0.867 6.678 1.796 1.00 0.12 C ATOM 844 O VAL A 58 -0.893 6.816 3.020 1.00 0.18 O ATOM 845 CB VAL A 58 -0.156 4.431 0.919 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.902 3.695 0.118 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.371 3.744 2.254 1.00 0.18 C ATOM 0 H VAL A 58 1.452 5.554 2.805 1.00 0.10 H new ATOM 0 HA VAL A 58 0.448 6.331 0.137 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.096 4.412 0.368 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.599 2.657 -0.018 1.00 0.14 H new ATOM 0 HG12 VAL A 58 1.017 4.170 -0.856 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.852 3.729 0.652 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.663 2.707 2.087 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.553 3.772 2.831 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.159 4.258 2.805 1.00 0.18 H new ATOM 857 N LYS A 59 -1.784 7.198 0.999 1.00 0.10 N ATOM 858 CA LYS A 59 -2.861 8.023 1.522 1.00 0.14 C ATOM 859 C LYS A 59 -4.213 7.379 1.243 1.00 0.13 C ATOM 860 O LYS A 59 -4.393 6.700 0.229 1.00 0.13 O ATOM 861 CB LYS A 59 -2.791 9.428 0.909 1.00 0.20 C ATOM 862 CG LYS A 59 -3.831 10.397 1.449 1.00 0.26 C ATOM 863 CD LYS A 59 -3.643 11.797 0.877 1.00 0.72 C ATOM 864 CE LYS A 59 -4.817 12.715 1.207 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.628 14.079 0.650 1.00 1.40 N ATOM 0 H LYS A 59 -1.805 7.064 -0.012 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.745 8.108 2.602 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.798 9.841 1.088 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.912 9.347 -0.171 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.829 10.034 1.204 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.764 10.435 2.536 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.724 12.229 1.272 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.526 11.733 -0.205 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -5.737 12.285 0.810 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -4.936 12.778 2.289 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.447 14.671 0.896 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -3.764 14.500 1.048 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -4.540 14.022 -0.385 1.00 1.40 H new ATOM 875 N LYS A 60 -5.155 7.589 2.153 1.00 0.19 N ATOM 876 CA LYS A 60 -6.492 7.035 2.022 1.00 0.26 C ATOM 877 C LYS A 60 -7.248 7.717 0.892 1.00 0.30 C ATOM 878 O LYS A 60 -7.496 8.921 0.941 1.00 0.43 O ATOM 879 CB LYS A 60 -7.289 7.228 3.324 1.00 0.37 C ATOM 880 CG LYS A 60 -6.672 6.582 4.562 1.00 0.58 C ATOM 881 CD LYS A 60 -6.913 5.076 4.627 1.00 0.38 C ATOM 882 CE LYS A 60 -8.381 4.721 4.861 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.930 3.849 3.791 1.00 1.32 N ATOM 0 H LYS A 60 -5.013 8.145 2.997 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.386 5.972 1.807 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.401 8.296 3.508 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.291 6.822 3.182 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.599 6.774 4.570 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.086 7.050 5.455 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.577 4.618 3.697 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.309 4.650 5.428 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.482 4.218 5.823 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.969 5.637 4.917 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -9.966 3.934 3.771 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.541 4.141 2.872 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -8.667 2.861 3.980 1.00 1.32 H new ATOM 893 N LEU A 61 -7.625 6.952 -0.117 1.00 0.26 N ATOM 894 CA LEU A 61 -8.533 7.442 -1.146 1.00 0.31 C ATOM 895 C LEU A 61 -9.963 7.110 -0.737 1.00 0.43 C ATOM 896 O LEU A 61 -10.866 6.988 -1.567 1.00 0.60 O ATOM 897 CB LEU A 61 -8.203 6.814 -2.501 1.00 0.29 C ATOM 898 CG LEU A 61 -6.884 7.257 -3.152 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.588 6.374 -4.350 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.946 8.718 -3.582 1.00 0.35 C ATOM 0 H LEU A 61 -7.318 5.988 -0.248 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.422 8.522 -1.245 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.178 5.731 -2.379 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.017 7.039 -3.190 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.085 7.157 -2.417 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.652 6.689 -4.812 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.502 5.337 -4.025 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.397 6.461 -5.075 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.999 9.003 -4.039 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.752 8.851 -4.304 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.132 9.346 -2.711 1.00 0.35 H new ATOM 911 N ASP A 62 -10.145 6.988 0.567 1.00 0.49 N ATOM 912 CA ASP A 62 -11.407 6.594 1.155 1.00 0.64 C ATOM 913 C ASP A 62 -11.770 7.563 2.263 1.00 0.71 C ATOM 914 O ASP A 62 -11.200 7.436 3.362 1.00 1.41 O ATOM 915 CB ASP A 62 -11.303 5.178 1.715 1.00 0.72 C ATOM 916 CG ASP A 62 -12.580 4.725 2.388 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.635 4.713 1.724 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.527 4.370 3.582 1.00 1.11 O ATOM 919 OXT ASP A 62 -12.601 8.463 2.024 1.00 1.24 O ATOM 0 H ASP A 62 -9.410 7.163 1.252 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.183 6.612 0.390 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.058 4.489 0.907 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.483 5.134 2.432 1.00 0.72 H new TER 923 ASP A 62