USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=19 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 :FLIP amide:sc= 0.0314 F(o=-2.1!,f=0.22) USER MOD Set 1.2: A 24 THR OG1 : rot -94:sc= 0.19 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 179:sc= 2.96 (180deg=2) USER MOD Set 2.2: A 32 THR OG1 : rot 180:sc= 0.702 USER MOD Single : A 1 MET CE :methyl -157:sc= -0.269 (180deg=-1.06) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -119:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -92:sc= 1.27 USER MOD Single : A 25 MET CE :methyl 138:sc= 0 (180deg=-0.732) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.006) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= 1.17 (180deg=0.75) USER MOD Single : A 35 ASN :FLIP amide:sc= -2.66 F(o=-4.7!,f=-2.7) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -32:sc= 0.592 USER MOD Single : A 38 ASN :FLIP amide:sc= -0.895 F(o=-1.5,f=-0.89) USER MOD Single : A 39 LYS NZ :NH3+ -163:sc= 1.3 (180deg=1.11) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.66! C(o=-1.7!,f=-5.7!) USER MOD Single : A 50 GLN : amide:sc= 1.25 K(o=1.2,f=-0.95) 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+ 156:sc= -2.89! (180deg=-3.98!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.087 -2.127 -11.356 1.00 5.28 N ATOM 2 CA MET A 1 -14.078 -1.117 -10.970 1.00 5.50 C ATOM 3 C MET A 1 -12.673 -1.700 -11.090 1.00 5.05 C ATOM 4 O MET A 1 -11.895 -1.307 -11.958 1.00 5.82 O ATOM 5 CB MET A 1 -14.331 -0.637 -9.534 1.00 5.68 C ATOM 6 CG MET A 1 -13.292 0.348 -9.017 1.00 5.70 C ATOM 7 SD MET A 1 -13.706 1.024 -7.397 1.00 6.67 S ATOM 8 CE MET A 1 -15.292 1.789 -7.737 1.00 7.40 C ATOM 0 H1 MET A 1 -16.039 -1.717 -11.270 1.00 5.28 H new ATOM 0 H2 MET A 1 -14.925 -2.421 -12.340 1.00 5.28 H new ATOM 0 H3 MET A 1 -15.008 -2.954 -10.730 1.00 5.28 H new ATOM 0 HA MET A 1 -14.161 -0.265 -11.645 1.00 5.50 H new ATOM 0 HB2 MET A 1 -15.315 -0.170 -9.486 1.00 5.68 H new ATOM 0 HB3 MET A 1 -14.357 -1.503 -8.872 1.00 5.68 H new ATOM 0 HG2 MET A 1 -12.324 -0.150 -8.960 1.00 5.70 H new ATOM 0 HG3 MET A 1 -13.188 1.166 -9.730 1.00 5.70 H new ATOM 0 HE1 MET A 1 -15.485 2.569 -7.001 1.00 7.40 H new ATOM 0 HE2 MET A 1 -15.278 2.227 -8.735 1.00 7.40 H new ATOM 0 HE3 MET A 1 -16.078 1.036 -7.682 1.00 7.40 H new ATOM 18 N ASP A 2 -12.369 -2.650 -10.223 1.00 4.11 N ATOM 19 CA ASP A 2 -11.053 -3.277 -10.180 1.00 4.14 C ATOM 20 C ASP A 2 -11.189 -4.762 -9.858 1.00 3.60 C ATOM 21 O ASP A 2 -10.457 -5.600 -10.396 1.00 4.11 O ATOM 22 CB ASP A 2 -10.158 -2.577 -9.142 1.00 4.65 C ATOM 23 CG ASP A 2 -10.770 -2.505 -7.746 1.00 4.95 C ATOM 24 OD1 ASP A 2 -11.982 -2.775 -7.595 1.00 5.34 O ATOM 25 OD2 ASP A 2 -10.041 -2.164 -6.794 1.00 5.15 O ATOM 0 H ASP A 2 -13.024 -3.010 -9.529 1.00 4.11 H new ATOM 0 HA ASP A 2 -10.584 -3.176 -11.159 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -9.206 -3.104 -9.084 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -9.942 -1.565 -9.486 1.00 4.65 H new ATOM 29 N GLU A 3 -12.152 -5.059 -8.998 1.00 3.12 N ATOM 30 CA GLU A 3 -12.513 -6.422 -8.603 1.00 3.24 C ATOM 31 C GLU A 3 -13.622 -6.367 -7.548 1.00 4.03 C ATOM 32 O GLU A 3 -14.736 -6.824 -7.796 1.00 4.38 O ATOM 33 CB GLU A 3 -11.299 -7.291 -8.161 1.00 2.84 C ATOM 34 CG GLU A 3 -10.276 -6.674 -7.196 1.00 2.76 C ATOM 35 CD GLU A 3 -10.652 -6.831 -5.743 1.00 3.28 C ATOM 36 OE1 GLU A 3 -10.643 -7.971 -5.240 1.00 3.72 O ATOM 37 OE2 GLU A 3 -10.963 -5.816 -5.096 1.00 3.70 O ATOM 0 H GLU A 3 -12.720 -4.345 -8.542 1.00 3.12 H new ATOM 0 HA GLU A 3 -12.893 -6.935 -9.486 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -11.690 -8.197 -7.697 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -10.765 -7.598 -9.060 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -9.304 -7.137 -7.364 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -10.167 -5.613 -7.423 1.00 2.76 H new ATOM 42 N THR A 4 -13.332 -5.788 -6.395 1.00 4.66 N ATOM 43 CA THR A 4 -14.360 -5.433 -5.431 1.00 5.58 C ATOM 44 C THR A 4 -14.010 -4.068 -4.824 1.00 5.33 C ATOM 45 O THR A 4 -13.380 -4.019 -3.767 1.00 6.06 O ATOM 46 CB THR A 4 -14.491 -6.489 -4.301 1.00 6.42 C ATOM 47 OG1 THR A 4 -14.496 -7.806 -4.866 1.00 6.48 O ATOM 48 CG2 THR A 4 -15.772 -6.292 -3.501 1.00 7.49 C ATOM 0 H THR A 4 -12.384 -5.552 -6.102 1.00 4.66 H new ATOM 0 HA THR A 4 -15.318 -5.394 -5.949 1.00 5.58 H new ATOM 0 HB THR A 4 -13.639 -6.367 -3.632 1.00 6.42 H new ATOM 0 HG1 THR A 4 -14.577 -8.469 -4.149 1.00 6.48 H new ATOM 0 HG21 THR A 4 -15.832 -7.048 -2.718 1.00 7.49 H new ATOM 0 HG22 THR A 4 -15.769 -5.300 -3.048 1.00 7.49 H new ATOM 0 HG23 THR A 4 -16.633 -6.386 -4.163 1.00 7.49 H new ATOM 56 N GLY A 5 -14.364 -2.972 -5.531 1.00 4.43 N ATOM 57 CA GLY A 5 -14.014 -1.616 -5.089 1.00 4.21 C ATOM 58 C GLY A 5 -14.096 -1.428 -3.588 1.00 3.11 C ATOM 59 O GLY A 5 -15.143 -1.644 -2.979 1.00 3.19 O ATOM 0 H GLY A 5 -14.889 -3.006 -6.405 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -13.002 -1.384 -5.421 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -14.680 -0.902 -5.573 1.00 4.21 H new ATOM 63 N LYS A 6 -12.989 -1.007 -2.994 1.00 2.42 N ATOM 64 CA LYS A 6 -12.886 -0.937 -1.545 1.00 1.61 C ATOM 65 C LYS A 6 -12.248 0.382 -1.113 1.00 1.49 C ATOM 66 O LYS A 6 -12.307 1.368 -1.845 1.00 2.26 O ATOM 67 CB LYS A 6 -12.084 -2.142 -1.001 1.00 0.85 C ATOM 68 CG LYS A 6 -10.561 -2.056 -1.148 1.00 1.00 C ATOM 69 CD LYS A 6 -10.096 -2.068 -2.605 1.00 1.21 C ATOM 70 CE LYS A 6 -10.491 -3.357 -3.324 1.00 1.55 C ATOM 71 NZ LYS A 6 -9.816 -3.509 -4.640 1.00 2.48 N ATOM 0 H LYS A 6 -12.151 -0.709 -3.493 1.00 2.42 H new ATOM 0 HA LYS A 6 -13.891 -0.979 -1.125 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -12.321 -2.264 0.056 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.428 -3.042 -1.510 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -10.207 -1.144 -0.668 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -10.103 -2.893 -0.620 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.526 -1.215 -3.129 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.013 -1.951 -2.640 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -10.244 -4.211 -2.693 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -11.571 -3.370 -3.470 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -10.106 -4.407 -5.077 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -10.084 -2.719 -5.261 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -8.785 -3.507 -4.504 1.00 2.48 H new ATOM 81 N GLU A 7 -11.642 0.376 0.073 1.00 0.78 N ATOM 82 CA GLU A 7 -10.997 1.565 0.634 1.00 0.62 C ATOM 83 C GLU A 7 -10.060 2.216 -0.384 1.00 0.44 C ATOM 84 O GLU A 7 -10.168 3.412 -0.653 1.00 0.47 O ATOM 85 CB GLU A 7 -10.208 1.225 1.913 1.00 0.63 C ATOM 86 CG GLU A 7 -11.033 1.244 3.204 1.00 0.76 C ATOM 87 CD GLU A 7 -11.910 2.467 3.305 1.00 1.63 C ATOM 88 OE1 GLU A 7 -11.362 3.581 3.412 1.00 2.48 O ATOM 89 OE2 GLU A 7 -13.149 2.318 3.281 1.00 2.15 O ATOM 0 H GLU A 7 -11.583 -0.448 0.671 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.790 2.268 0.888 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -9.765 0.236 1.797 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.386 1.933 2.014 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -11.654 0.349 3.249 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -10.362 1.209 4.062 1.00 0.76 H new ATOM 94 N LEU A 8 -9.161 1.403 -0.959 1.00 0.38 N ATOM 95 CA LEU A 8 -8.145 1.876 -1.911 1.00 0.31 C ATOM 96 C LEU A 8 -7.183 2.900 -1.288 1.00 0.29 C ATOM 97 O LEU A 8 -7.557 3.701 -0.423 1.00 0.42 O ATOM 98 CB LEU A 8 -8.799 2.475 -3.165 1.00 0.33 C ATOM 99 CG LEU A 8 -9.566 1.485 -4.046 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.373 2.225 -5.101 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.610 0.504 -4.711 1.00 0.65 C ATOM 0 H LEU A 8 -9.118 0.400 -0.777 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.560 1.000 -2.193 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.484 3.264 -2.854 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.023 2.946 -3.769 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.251 0.925 -3.410 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.912 1.506 -5.718 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.086 2.890 -4.614 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.701 2.810 -5.729 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.175 -0.191 -5.332 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.901 1.051 -5.332 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.069 -0.052 -3.946 1.00 0.65 H new ATOM 112 N VAL A 9 -5.937 2.865 -1.729 1.00 0.16 N ATOM 113 CA VAL A 9 -4.941 3.834 -1.291 1.00 0.14 C ATOM 114 C VAL A 9 -4.141 4.355 -2.467 1.00 0.12 C ATOM 115 O VAL A 9 -3.983 3.676 -3.480 1.00 0.15 O ATOM 116 CB VAL A 9 -3.961 3.266 -0.238 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.594 3.243 1.141 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.489 1.877 -0.636 1.00 0.15 C ATOM 0 H VAL A 9 -5.588 2.174 -2.393 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.503 4.643 -0.825 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.093 3.924 -0.198 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.883 2.839 1.861 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.869 4.257 1.432 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.486 2.617 1.122 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.801 1.497 0.119 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.347 1.210 -0.714 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.980 1.928 -1.599 1.00 0.15 H new ATOM 128 N LEU A 10 -3.656 5.566 -2.322 1.00 0.11 N ATOM 129 CA LEU A 10 -2.847 6.200 -3.338 1.00 0.10 C ATOM 130 C LEU A 10 -1.401 6.298 -2.863 1.00 0.08 C ATOM 131 O LEU A 10 -1.132 6.835 -1.788 1.00 0.10 O ATOM 132 CB LEU A 10 -3.425 7.588 -3.650 1.00 0.12 C ATOM 133 CG LEU A 10 -2.424 8.628 -4.145 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.067 8.372 -5.599 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.969 10.034 -3.956 1.00 0.17 C ATOM 0 H LEU A 10 -3.811 6.141 -1.494 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.860 5.604 -4.251 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.205 7.475 -4.403 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.904 7.972 -2.749 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.514 8.540 -3.551 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.352 9.123 -5.936 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.625 7.381 -5.696 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -2.968 8.429 -6.210 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.239 10.759 -4.316 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.896 10.143 -4.518 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.164 10.210 -2.898 1.00 0.17 H new ATOM 146 N ALA A 11 -0.481 5.751 -3.650 1.00 0.07 N ATOM 147 CA ALA A 11 0.934 5.808 -3.320 1.00 0.08 C ATOM 148 C ALA A 11 1.466 7.226 -3.507 1.00 0.08 C ATOM 149 O ALA A 11 1.447 7.759 -4.617 1.00 0.10 O ATOM 150 CB ALA A 11 1.712 4.827 -4.184 1.00 0.10 C ATOM 0 H ALA A 11 -0.692 5.263 -4.521 1.00 0.07 H new ATOM 0 HA ALA A 11 1.063 5.529 -2.274 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.771 4.878 -3.929 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.344 3.816 -4.008 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.579 5.083 -5.235 1.00 0.10 H new ATOM 156 N LEU A 12 1.930 7.835 -2.421 1.00 0.11 N ATOM 157 CA LEU A 12 2.407 9.216 -2.462 1.00 0.11 C ATOM 158 C LEU A 12 3.853 9.281 -2.899 1.00 0.11 C ATOM 159 O LEU A 12 4.252 10.177 -3.643 1.00 0.11 O ATOM 160 CB LEU A 12 2.296 9.868 -1.088 1.00 0.15 C ATOM 161 CG LEU A 12 0.896 9.856 -0.476 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.926 10.440 0.926 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.079 10.625 -1.359 1.00 0.15 C ATOM 0 H LEU A 12 1.987 7.396 -1.502 1.00 0.11 H new ATOM 0 HA LEU A 12 1.782 9.748 -3.180 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.978 9.360 -0.406 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.633 10.902 -1.165 1.00 0.15 H new ATOM 0 HG LEU A 12 0.555 8.823 -0.410 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.079 10.424 1.348 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.592 9.847 1.553 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.286 11.468 0.884 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.071 10.606 -0.908 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.256 11.658 -1.457 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.120 10.162 -2.345 1.00 0.15 H new ATOM 174 N TYR A 13 4.636 8.337 -2.417 1.00 0.14 N ATOM 175 CA TYR A 13 6.064 8.334 -2.663 1.00 0.13 C ATOM 176 C TYR A 13 6.457 7.008 -3.295 1.00 0.15 C ATOM 177 O TYR A 13 5.760 6.006 -3.118 1.00 0.21 O ATOM 178 CB TYR A 13 6.834 8.530 -1.351 1.00 0.15 C ATOM 179 CG TYR A 13 6.217 9.545 -0.404 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.893 10.832 -0.821 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.968 9.210 0.918 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.338 11.748 0.053 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.417 10.120 1.796 1.00 0.25 C ATOM 184 CZ TYR A 13 5.104 11.386 1.360 1.00 0.24 C ATOM 185 OH TYR A 13 4.552 12.290 2.237 1.00 0.28 O ATOM 0 H TYR A 13 4.305 7.557 -1.849 1.00 0.14 H new ATOM 0 HA TYR A 13 6.313 9.154 -3.337 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.905 7.570 -0.839 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.852 8.842 -1.585 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.078 11.120 -1.845 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.210 8.217 1.267 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.089 12.742 -0.288 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.232 9.839 2.822 1.00 0.25 H new ATOM 0 HH TYR A 13 4.453 11.872 3.118 1.00 0.28 H new ATOM 194 N ASP A 14 7.552 6.999 -4.041 1.00 0.15 N ATOM 195 CA ASP A 14 8.051 5.769 -4.625 1.00 0.17 C ATOM 196 C ASP A 14 8.746 4.938 -3.559 1.00 0.15 C ATOM 197 O ASP A 14 9.604 5.432 -2.825 1.00 0.27 O ATOM 198 CB ASP A 14 8.999 6.058 -5.792 1.00 0.24 C ATOM 199 CG ASP A 14 10.170 6.941 -5.413 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.992 8.175 -5.316 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.270 6.398 -5.179 1.00 1.47 O ATOM 0 H ASP A 14 8.108 7.827 -4.254 1.00 0.15 H new ATOM 0 HA ASP A 14 7.206 5.204 -5.019 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.378 5.114 -6.185 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.439 6.536 -6.596 1.00 0.24 H new ATOM 205 N TYR A 15 8.361 3.679 -3.469 1.00 0.10 N ATOM 206 CA TYR A 15 8.840 2.820 -2.405 1.00 0.10 C ATOM 207 C TYR A 15 9.409 1.528 -2.964 1.00 0.11 C ATOM 208 O TYR A 15 8.730 0.797 -3.689 1.00 0.18 O ATOM 209 CB TYR A 15 7.705 2.504 -1.431 1.00 0.10 C ATOM 210 CG TYR A 15 8.164 1.780 -0.185 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.979 2.411 0.743 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.774 0.472 0.069 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.400 1.759 1.882 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.192 -0.187 1.208 1.00 0.17 C ATOM 215 CZ TYR A 15 9.002 0.461 2.114 1.00 0.19 C ATOM 216 OH TYR A 15 9.420 -0.191 3.250 1.00 0.22 O ATOM 0 H TYR A 15 7.718 3.229 -4.120 1.00 0.10 H new ATOM 0 HA TYR A 15 9.634 3.348 -1.876 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.215 3.434 -1.142 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.958 1.896 -1.941 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.289 3.431 0.570 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.134 -0.038 -0.635 1.00 0.14 H new ATOM 0 HE1 TYR A 15 10.040 2.264 2.590 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.885 -1.207 1.388 1.00 0.17 H new ATOM 0 HH TYR A 15 9.941 -0.982 3.000 1.00 0.22 H new ATOM 225 N GLN A 16 10.660 1.264 -2.641 1.00 0.17 N ATOM 226 CA GLN A 16 11.284 0.002 -2.985 1.00 0.19 C ATOM 227 C GLN A 16 11.374 -0.879 -1.744 1.00 0.19 C ATOM 228 O GLN A 16 12.087 -0.551 -0.792 1.00 0.24 O ATOM 229 CB GLN A 16 12.671 0.232 -3.597 1.00 0.25 C ATOM 230 CG GLN A 16 13.423 -1.048 -3.954 1.00 0.78 C ATOM 231 CD GLN A 16 12.597 -2.002 -4.799 1.00 0.50 C ATOM 232 OE1 GLN A 16 11.891 -2.915 -4.149 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 12.605 -1.933 -6.028 1.00 0.45 N flip ATOM 0 H GLN A 16 11.267 1.911 -2.138 1.00 0.17 H new ATOM 0 HA GLN A 16 10.674 -0.505 -3.732 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.562 0.838 -4.497 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.273 0.809 -2.895 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.335 -0.790 -4.493 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.727 -1.553 -3.037 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.161 -1.216 -6.495 1.00 0.45 H new ATOM 0 HE22 GLN A 16 12.056 -2.592 -6.579 1.00 0.45 H new ATOM 240 N GLU A 17 10.618 -1.970 -1.754 1.00 0.19 N ATOM 241 CA GLU A 17 10.623 -2.933 -0.656 1.00 0.21 C ATOM 242 C GLU A 17 12.043 -3.408 -0.361 1.00 0.29 C ATOM 243 O GLU A 17 12.814 -3.710 -1.279 1.00 0.33 O ATOM 244 CB GLU A 17 9.722 -4.133 -0.994 1.00 0.20 C ATOM 245 CG GLU A 17 10.214 -4.988 -2.155 1.00 0.24 C ATOM 246 CD GLU A 17 9.172 -5.973 -2.647 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.267 -5.551 -3.407 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.263 -7.167 -2.306 1.00 0.48 O ATOM 0 H GLU A 17 9.987 -2.213 -2.518 1.00 0.19 H new ATOM 0 HA GLU A 17 10.233 -2.439 0.234 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.631 -4.763 -0.109 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.723 -3.766 -1.228 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.509 -4.338 -2.979 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.105 -5.534 -1.845 1.00 0.24 H new ATOM 253 N LYS A 18 12.409 -3.429 0.913 1.00 0.35 N ATOM 254 CA LYS A 18 13.703 -3.958 1.313 1.00 0.46 C ATOM 255 C LYS A 18 13.562 -5.393 1.809 1.00 0.44 C ATOM 256 O LYS A 18 14.545 -6.041 2.172 1.00 0.57 O ATOM 257 CB LYS A 18 14.339 -3.075 2.385 1.00 0.58 C ATOM 258 CG LYS A 18 13.527 -2.995 3.652 1.00 1.30 C ATOM 259 CD LYS A 18 14.255 -2.233 4.742 1.00 1.26 C ATOM 260 CE LYS A 18 13.437 -2.179 6.020 1.00 2.20 C ATOM 261 NZ LYS A 18 14.161 -1.482 7.110 1.00 3.04 N ATOM 0 H LYS A 18 11.832 -3.088 1.682 1.00 0.35 H new ATOM 0 HA LYS A 18 14.359 -3.959 0.442 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.331 -3.460 2.621 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.474 -2.070 1.985 1.00 0.58 H new ATOM 0 HG2 LYS A 18 12.574 -2.508 3.443 1.00 1.30 H new ATOM 0 HG3 LYS A 18 13.300 -4.002 4.002 1.00 1.30 H new ATOM 0 HD2 LYS A 18 15.215 -2.709 4.942 1.00 1.26 H new ATOM 0 HD3 LYS A 18 14.467 -1.220 4.401 1.00 1.26 H new ATOM 0 HE2 LYS A 18 12.494 -1.668 5.826 1.00 2.20 H new ATOM 0 HE3 LYS A 18 13.192 -3.193 6.337 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 13.569 -1.466 7.965 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 15.049 -1.983 7.313 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 14.373 -0.507 6.818 1.00 3.04 H new ATOM 271 N SER A 19 12.331 -5.880 1.815 1.00 0.39 N ATOM 272 CA SER A 19 12.047 -7.257 2.168 1.00 0.40 C ATOM 273 C SER A 19 10.829 -7.726 1.380 1.00 0.36 C ATOM 274 O SER A 19 9.945 -6.926 1.081 1.00 0.29 O ATOM 275 CB SER A 19 11.800 -7.380 3.680 1.00 0.42 C ATOM 276 OG SER A 19 10.607 -6.723 4.068 1.00 0.85 O ATOM 0 H SER A 19 11.505 -5.332 1.576 1.00 0.39 H new ATOM 0 HA SER A 19 12.901 -7.886 1.918 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.742 -8.433 3.955 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.644 -6.954 4.223 1.00 0.42 H new ATOM 0 HG SER A 19 10.811 -5.800 4.326 1.00 0.85 H new ATOM 281 N PRO A 20 10.771 -9.015 1.009 1.00 0.45 N ATOM 282 CA PRO A 20 9.645 -9.569 0.236 1.00 0.48 C ATOM 283 C PRO A 20 8.307 -9.507 0.983 1.00 0.42 C ATOM 284 O PRO A 20 7.256 -9.815 0.419 1.00 0.66 O ATOM 285 CB PRO A 20 10.052 -11.024 -0.013 1.00 0.62 C ATOM 286 CG PRO A 20 11.096 -11.326 1.007 1.00 0.63 C ATOM 287 CD PRO A 20 11.804 -10.028 1.280 1.00 0.56 C ATOM 0 HA PRO A 20 9.476 -8.996 -0.676 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.198 -11.693 0.090 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.440 -11.155 -1.023 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.647 -11.724 1.917 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.793 -12.080 0.640 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.161 -9.973 2.308 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.672 -9.900 0.634 1.00 0.56 H new ATOM 292 N ALA A 21 8.353 -9.121 2.253 1.00 0.28 N ATOM 293 CA ALA A 21 7.141 -8.926 3.039 1.00 0.24 C ATOM 294 C ALA A 21 6.579 -7.535 2.784 1.00 0.20 C ATOM 295 O ALA A 21 5.455 -7.219 3.170 1.00 0.28 O ATOM 296 CB ALA A 21 7.419 -9.121 4.521 1.00 0.27 C ATOM 0 H ALA A 21 9.218 -8.937 2.761 1.00 0.28 H new ATOM 0 HA ALA A 21 6.405 -9.670 2.733 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.499 -8.970 5.087 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.789 -10.132 4.692 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.169 -8.401 4.848 1.00 0.27 H new ATOM 302 N GLU A 22 7.384 -6.705 2.136 1.00 0.13 N ATOM 303 CA GLU A 22 6.982 -5.360 1.759 1.00 0.13 C ATOM 304 C GLU A 22 6.472 -5.351 0.323 1.00 0.16 C ATOM 305 O GLU A 22 6.303 -6.408 -0.289 1.00 0.26 O ATOM 306 CB GLU A 22 8.168 -4.406 1.898 1.00 0.15 C ATOM 307 CG GLU A 22 8.532 -4.078 3.330 1.00 0.19 C ATOM 308 CD GLU A 22 9.949 -3.564 3.460 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.307 -2.597 2.754 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.714 -4.133 4.265 1.00 0.47 O ATOM 0 H GLU A 22 8.335 -6.947 1.857 1.00 0.13 H new ATOM 0 HA GLU A 22 6.180 -5.030 2.420 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.035 -4.847 1.406 1.00 0.15 H new ATOM 0 HB3 GLU A 22 7.939 -3.480 1.371 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.840 -3.330 3.716 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.414 -4.970 3.946 1.00 0.19 H new ATOM 315 N VAL A 23 6.215 -4.167 -0.211 1.00 0.15 N ATOM 316 CA VAL A 23 5.759 -4.046 -1.586 1.00 0.20 C ATOM 317 C VAL A 23 6.471 -2.911 -2.323 1.00 0.16 C ATOM 318 O VAL A 23 6.657 -1.820 -1.786 1.00 0.19 O ATOM 319 CB VAL A 23 4.223 -3.822 -1.671 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.814 -3.310 -3.036 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.455 -5.092 -1.354 1.00 0.96 C ATOM 0 H VAL A 23 6.314 -3.281 0.284 1.00 0.15 H new ATOM 0 HA VAL A 23 6.005 -4.992 -2.068 1.00 0.20 H new ATOM 0 HB VAL A 23 3.975 -3.069 -0.923 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.734 -3.164 -3.061 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.313 -2.361 -3.233 1.00 1.19 H new ATOM 0 HG13 VAL A 23 4.100 -4.036 -3.797 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.385 -4.897 -1.423 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.729 -5.870 -2.066 1.00 0.96 H new ATOM 0 HG23 VAL A 23 3.699 -5.422 -0.344 1.00 0.96 H new ATOM 331 N THR A 24 6.878 -3.197 -3.554 1.00 0.17 N ATOM 332 CA THR A 24 7.432 -2.189 -4.442 1.00 0.16 C ATOM 333 C THR A 24 6.306 -1.423 -5.134 1.00 0.13 C ATOM 334 O THR A 24 5.476 -2.016 -5.828 1.00 0.16 O ATOM 335 CB THR A 24 8.334 -2.835 -5.513 1.00 0.23 C ATOM 336 OG1 THR A 24 9.322 -3.659 -4.886 1.00 0.29 O ATOM 337 CG2 THR A 24 9.018 -1.778 -6.366 1.00 0.24 C ATOM 0 H THR A 24 6.833 -4.131 -3.961 1.00 0.17 H new ATOM 0 HA THR A 24 8.030 -1.504 -3.841 1.00 0.16 H new ATOM 0 HB THR A 24 7.705 -3.445 -6.161 1.00 0.23 H new ATOM 0 HG1 THR A 24 10.144 -3.142 -4.756 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.647 -2.264 -7.112 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.264 -1.171 -6.867 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.634 -1.141 -5.731 1.00 0.24 H new ATOM 345 N MET A 25 6.278 -0.115 -4.947 1.00 0.12 N ATOM 346 CA MET A 25 5.228 0.711 -5.525 1.00 0.12 C ATOM 347 C MET A 25 5.800 2.036 -6.020 1.00 0.11 C ATOM 348 O MET A 25 6.749 2.568 -5.441 1.00 0.15 O ATOM 349 CB MET A 25 4.122 0.975 -4.494 1.00 0.12 C ATOM 350 CG MET A 25 4.554 1.887 -3.352 1.00 0.10 C ATOM 351 SD MET A 25 3.268 2.139 -2.117 1.00 0.14 S ATOM 352 CE MET A 25 4.094 3.300 -1.034 1.00 0.15 C ATOM 0 H MET A 25 6.969 0.399 -4.400 1.00 0.12 H new ATOM 0 HA MET A 25 4.801 0.173 -6.371 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.265 1.421 -4.999 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.788 0.023 -4.081 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.434 1.461 -2.869 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.851 2.853 -3.760 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.393 4.079 -0.733 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.457 2.777 -0.149 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.935 3.752 -1.559 1.00 0.15 H new ATOM 360 N LYS A 26 5.235 2.551 -7.097 1.00 0.14 N ATOM 361 CA LYS A 26 5.612 3.859 -7.603 1.00 0.18 C ATOM 362 C LYS A 26 4.478 4.845 -7.351 1.00 0.15 C ATOM 363 O LYS A 26 3.303 4.501 -7.489 1.00 0.17 O ATOM 364 CB LYS A 26 5.951 3.784 -9.099 1.00 0.29 C ATOM 365 CG LYS A 26 7.206 2.979 -9.418 1.00 1.03 C ATOM 366 CD LYS A 26 8.460 3.631 -8.857 1.00 0.91 C ATOM 367 CE LYS A 26 9.721 2.953 -9.370 1.00 1.19 C ATOM 368 NZ LYS A 26 9.806 1.524 -8.959 1.00 1.82 N ATOM 0 H LYS A 26 4.511 2.081 -7.640 1.00 0.14 H new ATOM 0 HA LYS A 26 6.504 4.203 -7.079 1.00 0.18 H new ATOM 0 HB2 LYS A 26 5.107 3.344 -9.629 1.00 0.29 H new ATOM 0 HB3 LYS A 26 6.076 4.797 -9.483 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.106 1.974 -9.008 1.00 1.03 H new ATOM 0 HG3 LYS A 26 7.304 2.874 -10.498 1.00 1.03 H new ATOM 0 HD2 LYS A 26 8.476 4.686 -9.131 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.439 3.585 -7.768 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.748 3.017 -10.458 1.00 1.19 H new ATOM 0 HE3 LYS A 26 10.595 3.488 -8.998 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.698 1.116 -9.304 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.774 1.459 -7.922 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.005 0.998 -9.364 1.00 1.82 H new ATOM 378 N LYS A 27 4.829 6.059 -6.945 1.00 0.16 N ATOM 379 CA LYS A 27 3.828 7.055 -6.585 1.00 0.14 C ATOM 380 C LYS A 27 2.892 7.346 -7.749 1.00 0.13 C ATOM 381 O LYS A 27 3.274 7.256 -8.916 1.00 0.15 O ATOM 382 CB LYS A 27 4.483 8.347 -6.088 1.00 0.17 C ATOM 383 CG LYS A 27 4.822 9.356 -7.172 1.00 0.20 C ATOM 384 CD LYS A 27 6.157 9.067 -7.839 1.00 0.36 C ATOM 385 CE LYS A 27 7.307 9.200 -6.854 1.00 0.94 C ATOM 386 NZ LYS A 27 8.628 9.018 -7.506 1.00 1.04 N ATOM 0 H LYS A 27 5.794 6.376 -6.857 1.00 0.16 H new ATOM 0 HA LYS A 27 3.236 6.638 -5.770 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.816 8.821 -5.368 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.398 8.090 -5.554 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.035 9.353 -7.926 1.00 0.20 H new ATOM 0 HG3 LYS A 27 4.845 10.356 -6.739 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.147 8.060 -8.256 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.307 9.755 -8.671 1.00 0.36 H new ATOM 0 HE2 LYS A 27 7.268 10.182 -6.384 1.00 0.94 H new ATOM 0 HE3 LYS A 27 7.191 8.462 -6.061 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 9.347 8.813 -6.783 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.577 8.226 -8.178 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.887 9.888 -8.014 1.00 1.04 H new ATOM 396 N GLY A 28 1.659 7.676 -7.413 1.00 0.13 N ATOM 397 CA GLY A 28 0.662 7.936 -8.423 1.00 0.15 C ATOM 398 C GLY A 28 -0.216 6.727 -8.665 1.00 0.14 C ATOM 399 O GLY A 28 -1.358 6.861 -9.108 1.00 0.21 O ATOM 0 H GLY A 28 1.329 7.769 -6.452 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.044 8.779 -8.116 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.152 8.222 -9.354 1.00 0.15 H new ATOM 403 N ASP A 29 0.311 5.545 -8.363 1.00 0.13 N ATOM 404 CA ASP A 29 -0.432 4.307 -8.569 1.00 0.14 C ATOM 405 C ASP A 29 -1.486 4.100 -7.491 1.00 0.13 C ATOM 406 O ASP A 29 -1.298 4.479 -6.331 1.00 0.20 O ATOM 407 CB ASP A 29 0.510 3.103 -8.618 1.00 0.18 C ATOM 408 CG ASP A 29 1.214 2.974 -9.954 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.526 2.704 -10.961 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.450 3.138 -10.006 1.00 0.87 O ATOM 0 H ASP A 29 1.246 5.418 -7.976 1.00 0.13 H new ATOM 0 HA ASP A 29 -0.940 4.394 -9.529 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.253 3.194 -7.826 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.057 2.193 -8.420 1.00 0.18 H new ATOM 414 N ILE A 30 -2.600 3.502 -7.893 1.00 0.11 N ATOM 415 CA ILE A 30 -3.695 3.201 -6.982 1.00 0.11 C ATOM 416 C ILE A 30 -3.581 1.760 -6.513 1.00 0.11 C ATOM 417 O ILE A 30 -3.494 0.846 -7.334 1.00 0.18 O ATOM 418 CB ILE A 30 -5.061 3.399 -7.672 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.121 4.770 -8.355 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.200 3.242 -6.674 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.836 5.932 -7.428 1.00 0.30 C ATOM 0 H ILE A 30 -2.769 3.213 -8.856 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.631 3.882 -6.133 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.175 2.629 -8.435 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.403 4.788 -9.175 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.110 4.903 -8.794 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.153 3.386 -7.184 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.168 2.243 -6.240 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.096 3.985 -5.883 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.898 6.866 -7.986 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.569 5.942 -6.621 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.836 5.826 -7.008 1.00 0.30 H new ATOM 432 N LEU A 31 -3.553 1.551 -5.204 1.00 0.11 N ATOM 433 CA LEU A 31 -3.381 0.210 -4.671 1.00 0.11 C ATOM 434 C LEU A 31 -4.631 -0.244 -3.927 1.00 0.12 C ATOM 435 O LEU A 31 -5.439 0.576 -3.480 1.00 0.15 O ATOM 436 CB LEU A 31 -2.189 0.117 -3.705 1.00 0.12 C ATOM 437 CG LEU A 31 -1.032 1.111 -3.892 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.097 0.732 -2.961 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.525 1.144 -5.325 1.00 0.14 C ATOM 0 H LEU A 31 -3.646 2.284 -4.501 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.194 -0.436 -5.529 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.571 0.235 -2.691 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.779 -0.890 -3.776 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.405 2.108 -3.659 1.00 0.14 H new ATOM 0 HD11 LEU A 31 0.923 1.432 -3.087 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.254 0.767 -1.930 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.438 -0.277 -3.194 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.292 1.861 -5.406 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.168 0.154 -5.607 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.335 1.441 -5.991 1.00 0.14 H new ATOM 450 N THR A 32 -4.771 -1.551 -3.779 1.00 0.14 N ATOM 451 CA THR A 32 -5.855 -2.125 -2.997 1.00 0.17 C ATOM 452 C THR A 32 -5.460 -2.206 -1.523 1.00 0.14 C ATOM 453 O THR A 32 -4.403 -2.740 -1.190 1.00 0.16 O ATOM 454 CB THR A 32 -6.234 -3.531 -3.517 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.898 -3.424 -4.782 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.135 -4.261 -2.534 1.00 0.28 C ATOM 0 H THR A 32 -4.143 -2.239 -4.193 1.00 0.14 H new ATOM 0 HA THR A 32 -6.724 -1.475 -3.101 1.00 0.17 H new ATOM 0 HB THR A 32 -5.313 -4.103 -3.631 1.00 0.25 H new ATOM 0 HG1 THR A 32 -7.133 -4.319 -5.105 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.383 -5.246 -2.930 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.618 -4.372 -1.581 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.051 -3.689 -2.386 1.00 0.28 H new ATOM 464 N LEU A 33 -6.301 -1.668 -0.644 1.00 0.14 N ATOM 465 CA LEU A 33 -6.021 -1.700 0.784 1.00 0.15 C ATOM 466 C LEU A 33 -6.470 -3.023 1.390 1.00 0.16 C ATOM 467 O LEU A 33 -7.586 -3.485 1.144 1.00 0.30 O ATOM 468 CB LEU A 33 -6.703 -0.541 1.515 1.00 0.21 C ATOM 469 CG LEU A 33 -5.764 0.352 2.330 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.549 1.219 3.299 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.725 -0.476 3.071 1.00 0.21 C ATOM 0 H LEU A 33 -7.176 -1.208 -0.895 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.943 -1.596 0.906 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.221 0.076 0.782 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.462 -0.949 2.182 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.239 1.006 1.634 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.861 1.845 3.867 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.240 1.852 2.743 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.110 0.583 3.984 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.072 0.185 3.641 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.226 -1.165 3.750 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.131 -1.042 2.353 1.00 0.21 H new ATOM 482 N LEU A 34 -5.586 -3.620 2.168 1.00 0.10 N ATOM 483 CA LEU A 34 -5.843 -4.897 2.815 1.00 0.11 C ATOM 484 C LEU A 34 -5.852 -4.742 4.334 1.00 0.13 C ATOM 485 O LEU A 34 -6.552 -5.467 5.039 1.00 0.23 O ATOM 486 CB LEU A 34 -4.763 -5.894 2.392 1.00 0.12 C ATOM 487 CG LEU A 34 -4.711 -6.195 0.889 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.554 -7.123 0.570 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.022 -6.800 0.404 1.00 0.17 C ATOM 0 H LEU A 34 -4.665 -3.232 2.371 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.823 -5.263 2.509 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.792 -5.509 2.704 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.923 -6.829 2.929 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.558 -5.252 0.365 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.534 -7.325 -0.501 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.617 -6.652 0.868 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.678 -8.060 1.113 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.956 -7.003 -0.665 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.213 -7.730 0.939 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.837 -6.100 0.591 1.00 0.17 H new ATOM 500 N ASN A 35 -5.073 -3.791 4.827 1.00 0.10 N ATOM 501 CA ASN A 35 -4.978 -3.533 6.261 1.00 0.13 C ATOM 502 C ASN A 35 -4.592 -2.084 6.516 1.00 0.15 C ATOM 503 O ASN A 35 -3.664 -1.570 5.894 1.00 0.16 O ATOM 504 CB ASN A 35 -3.956 -4.480 6.910 1.00 0.15 C ATOM 505 CG ASN A 35 -3.220 -3.857 8.086 1.00 0.18 C ATOM 506 OD1 ASN A 35 -2.138 -3.146 7.800 1.00 0.23 O flip ATOM 507 ND2 ASN A 35 -3.636 -3.988 9.235 1.00 0.18 N flip ATOM 0 H ASN A 35 -4.493 -3.180 4.253 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.954 -3.716 6.710 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.469 -5.381 7.247 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.230 -4.789 6.159 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -4.473 -4.543 9.414 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -3.145 -3.541 10.009 1.00 0.18 H new ATOM 513 N SER A 36 -5.309 -1.436 7.423 1.00 0.20 N ATOM 514 CA SER A 36 -5.007 -0.063 7.797 1.00 0.24 C ATOM 515 C SER A 36 -5.137 0.141 9.306 1.00 0.31 C ATOM 516 O SER A 36 -5.127 1.271 9.793 1.00 0.41 O ATOM 517 CB SER A 36 -5.939 0.888 7.051 1.00 0.29 C ATOM 518 OG SER A 36 -7.277 0.419 7.088 1.00 0.74 O ATOM 0 H SER A 36 -6.106 -1.841 7.914 1.00 0.20 H new ATOM 0 HA SER A 36 -3.974 0.151 7.521 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.885 1.881 7.497 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.612 0.986 6.016 1.00 0.29 H new ATOM 0 HG SER A 36 -7.856 1.045 6.605 1.00 0.74 H new ATOM 523 N THR A 37 -5.227 -0.958 10.047 1.00 0.30 N ATOM 524 CA THR A 37 -5.444 -0.883 11.485 1.00 0.38 C ATOM 525 C THR A 37 -4.117 -0.863 12.246 1.00 0.38 C ATOM 526 O THR A 37 -4.090 -0.868 13.477 1.00 0.49 O ATOM 527 CB THR A 37 -6.322 -2.057 11.980 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.683 -1.852 13.351 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.597 -3.391 11.838 1.00 0.41 C ATOM 0 H THR A 37 -5.153 -1.906 9.677 1.00 0.30 H new ATOM 0 HA THR A 37 -5.970 0.051 11.684 1.00 0.38 H new ATOM 0 HB THR A 37 -7.220 -2.088 11.362 1.00 0.43 H new ATOM 0 HG1 THR A 37 -5.964 -1.371 13.810 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.241 -4.195 12.194 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.350 -3.561 10.790 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.681 -3.372 12.428 1.00 0.41 H new ATOM 537 N ASN A 38 -3.020 -0.838 11.504 1.00 0.35 N ATOM 538 CA ASN A 38 -1.694 -0.738 12.093 1.00 0.36 C ATOM 539 C ASN A 38 -1.116 0.642 11.801 1.00 0.41 C ATOM 540 O ASN A 38 -1.117 1.083 10.656 1.00 0.61 O ATOM 541 CB ASN A 38 -0.788 -1.839 11.530 1.00 0.33 C ATOM 542 CG ASN A 38 0.604 -1.840 12.133 1.00 0.38 C ATOM 543 OD1 ASN A 38 1.540 -2.478 11.445 1.00 0.46 O flip ATOM 544 ND2 ASN A 38 0.833 -1.299 13.215 1.00 0.35 N flip ATOM 0 H ASN A 38 -3.023 -0.886 10.485 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.759 -0.871 13.173 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.254 -2.808 11.707 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.708 -1.717 10.450 1.00 0.33 H new ATOM 0 HD21 ASN A 38 0.084 -0.818 13.713 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.771 -1.332 13.613 1.00 0.35 H new ATOM 550 N LYS A 39 -0.637 1.326 12.833 1.00 0.39 N ATOM 551 CA LYS A 39 -0.176 2.709 12.685 1.00 0.49 C ATOM 552 C LYS A 39 1.122 2.790 11.879 1.00 0.43 C ATOM 553 O LYS A 39 1.501 3.862 11.408 1.00 0.51 O ATOM 554 CB LYS A 39 0.036 3.367 14.060 1.00 0.64 C ATOM 555 CG LYS A 39 1.355 2.996 14.728 1.00 0.69 C ATOM 556 CD LYS A 39 1.544 3.729 16.041 1.00 0.97 C ATOM 557 CE LYS A 39 2.978 3.621 16.537 1.00 1.29 C ATOM 558 NZ LYS A 39 3.445 2.213 16.631 1.00 1.87 N ATOM 0 H LYS A 39 -0.556 0.952 13.778 1.00 0.39 H new ATOM 0 HA LYS A 39 -0.954 3.246 12.143 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.009 4.450 13.944 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -0.785 3.083 14.718 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.384 1.921 14.904 1.00 0.69 H new ATOM 0 HG3 LYS A 39 2.181 3.232 14.057 1.00 0.69 H new ATOM 0 HD2 LYS A 39 1.280 4.779 15.914 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.867 3.318 16.790 1.00 0.97 H new ATOM 0 HE2 LYS A 39 3.634 4.173 15.864 1.00 1.29 H new ATOM 0 HE3 LYS A 39 3.056 4.092 17.517 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.294 2.168 17.230 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 2.695 1.626 17.049 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 3.673 1.859 15.680 1.00 1.87 H new ATOM 568 N ASP A 40 1.801 1.664 11.722 1.00 0.36 N ATOM 569 CA ASP A 40 3.110 1.661 11.082 1.00 0.39 C ATOM 570 C ASP A 40 3.045 1.040 9.699 1.00 0.31 C ATOM 571 O ASP A 40 3.305 1.704 8.694 1.00 0.36 O ATOM 572 CB ASP A 40 4.135 0.908 11.938 1.00 0.48 C ATOM 573 CG ASP A 40 4.380 1.563 13.283 1.00 1.00 C ATOM 574 OD1 ASP A 40 5.004 2.648 13.319 1.00 1.92 O ATOM 575 OD2 ASP A 40 3.972 0.987 14.313 1.00 1.37 O ATOM 0 H ASP A 40 1.472 0.747 12.026 1.00 0.36 H new ATOM 0 HA ASP A 40 3.425 2.700 10.982 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.788 -0.113 12.095 1.00 0.48 H new ATOM 0 HB3 ASP A 40 5.077 0.844 11.394 1.00 0.48 H new ATOM 579 N TRP A 41 2.689 -0.230 9.652 1.00 0.25 N ATOM 580 CA TRP A 41 2.704 -0.975 8.409 1.00 0.20 C ATOM 581 C TRP A 41 1.296 -1.293 7.933 1.00 0.18 C ATOM 582 O TRP A 41 0.488 -1.866 8.667 1.00 0.25 O ATOM 583 CB TRP A 41 3.494 -2.270 8.584 1.00 0.23 C ATOM 584 CG TRP A 41 4.967 -2.061 8.755 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.651 -2.011 9.932 1.00 0.33 C ATOM 586 CD2 TRP A 41 5.936 -1.880 7.718 1.00 0.20 C ATOM 587 NE1 TRP A 41 6.985 -1.810 9.690 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.188 -1.725 8.339 1.00 0.25 C ATOM 589 CE3 TRP A 41 5.872 -1.835 6.321 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.363 -1.528 7.618 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.038 -1.639 5.607 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.269 -1.488 6.256 1.00 0.19 C ATOM 0 H TRP A 41 2.385 -0.768 10.464 1.00 0.25 H new ATOM 0 HA TRP A 41 3.184 -0.353 7.654 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.109 -2.805 9.452 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.325 -2.908 7.716 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.208 -2.114 10.911 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.711 -1.736 10.403 1.00 0.33 H new ATOM 0 HE3 TRP A 41 4.928 -1.951 5.810 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.313 -1.411 8.117 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 6.999 -1.602 4.528 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.162 -1.337 5.668 1.00 0.19 H new ATOM 602 N TRP A 42 1.012 -0.913 6.702 1.00 0.11 N ATOM 603 CA TRP A 42 -0.251 -1.244 6.067 1.00 0.10 C ATOM 604 C TRP A 42 -0.040 -2.351 5.052 1.00 0.09 C ATOM 605 O TRP A 42 1.070 -2.555 4.573 1.00 0.13 O ATOM 606 CB TRP A 42 -0.855 -0.023 5.379 1.00 0.12 C ATOM 607 CG TRP A 42 -1.487 0.957 6.319 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.459 0.945 7.680 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.245 2.100 5.949 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.150 2.023 8.176 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.642 2.750 7.129 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.618 2.630 4.728 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.398 3.916 7.118 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.369 3.791 4.706 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.751 4.426 5.899 1.00 0.30 C ATOM 0 H TRP A 42 1.646 -0.369 6.116 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.944 -1.581 6.838 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.075 0.485 4.812 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.604 -0.357 4.661 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.965 0.197 8.282 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.275 2.245 9.164 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.328 2.146 3.807 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.695 4.401 8.036 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.666 4.215 3.758 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.334 5.334 5.853 1.00 0.30 H new ATOM 625 N LYS A 43 -1.105 -3.051 4.716 1.00 0.08 N ATOM 626 CA LYS A 43 -1.013 -4.145 3.765 1.00 0.09 C ATOM 627 C LYS A 43 -1.748 -3.741 2.508 1.00 0.08 C ATOM 628 O LYS A 43 -2.905 -3.328 2.573 1.00 0.08 O ATOM 629 CB LYS A 43 -1.608 -5.439 4.333 1.00 0.11 C ATOM 630 CG LYS A 43 -1.024 -6.700 3.707 1.00 0.16 C ATOM 631 CD LYS A 43 -1.597 -7.956 4.354 1.00 0.20 C ATOM 632 CE LYS A 43 -1.128 -9.234 3.661 1.00 0.25 C ATOM 633 NZ LYS A 43 0.320 -9.498 3.860 1.00 1.07 N ATOM 0 H LYS A 43 -2.041 -2.884 5.085 1.00 0.08 H new ATOM 0 HA LYS A 43 0.037 -4.343 3.549 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.440 -5.465 5.410 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.687 -5.432 4.179 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.236 -6.710 2.638 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.060 -6.694 3.817 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.304 -7.987 5.403 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.686 -7.910 4.328 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.702 -10.079 4.040 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.336 -9.160 2.594 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.583 -10.376 3.369 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.873 -8.706 3.475 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.518 -9.597 4.876 1.00 1.07 H new ATOM 643 N VAL A 44 -1.079 -3.831 1.380 1.00 0.11 N ATOM 644 CA VAL A 44 -1.657 -3.399 0.121 1.00 0.12 C ATOM 645 C VAL A 44 -1.392 -4.414 -0.975 1.00 0.13 C ATOM 646 O VAL A 44 -0.467 -5.223 -0.874 1.00 0.20 O ATOM 647 CB VAL A 44 -1.098 -2.029 -0.318 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.562 -0.930 0.625 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.423 -2.069 -0.383 1.00 0.13 C ATOM 0 H VAL A 44 -0.131 -4.200 1.306 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.731 -3.308 0.281 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.481 -1.808 -1.314 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.156 0.027 0.296 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.651 -0.883 0.621 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.212 -1.145 1.635 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.800 -1.095 -0.694 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.823 -2.315 0.601 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.737 -2.826 -1.102 1.00 0.13 H new ATOM 659 N GLU A 45 -2.219 -4.377 -2.004 1.00 0.16 N ATOM 660 CA GLU A 45 -2.016 -5.212 -3.175 1.00 0.17 C ATOM 661 C GLU A 45 -1.652 -4.342 -4.364 1.00 0.17 C ATOM 662 O GLU A 45 -2.388 -3.418 -4.720 1.00 0.18 O ATOM 663 CB GLU A 45 -3.260 -6.032 -3.499 1.00 0.24 C ATOM 664 CG GLU A 45 -3.063 -6.967 -4.684 1.00 0.36 C ATOM 665 CD GLU A 45 -4.362 -7.576 -5.166 1.00 0.54 C ATOM 666 OE1 GLU A 45 -5.097 -6.900 -5.914 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.650 -8.734 -4.802 1.00 0.63 O ATOM 0 H GLU A 45 -3.041 -3.775 -2.053 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.203 -5.905 -2.959 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.541 -6.618 -2.624 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -4.089 -5.357 -3.710 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.598 -6.418 -5.502 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.374 -7.764 -4.403 1.00 0.36 H new ATOM 672 N VAL A 46 -0.508 -4.633 -4.960 1.00 0.20 N ATOM 673 CA VAL A 46 -0.001 -3.871 -6.090 1.00 0.23 C ATOM 674 C VAL A 46 0.575 -4.851 -7.099 1.00 0.32 C ATOM 675 O VAL A 46 1.190 -5.834 -6.693 1.00 0.39 O ATOM 676 CB VAL A 46 1.104 -2.873 -5.665 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.131 -1.644 -6.561 1.00 0.27 C ATOM 678 CG2 VAL A 46 0.951 -2.465 -4.211 1.00 0.25 C ATOM 0 H VAL A 46 0.096 -5.404 -4.675 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.821 -3.293 -6.517 1.00 0.23 H new ATOM 0 HB VAL A 46 2.057 -3.390 -5.778 1.00 0.24 H new ATOM 0 HG11 VAL A 46 1.920 -0.969 -6.229 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.323 -1.948 -7.590 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.170 -1.133 -6.507 1.00 0.27 H new ATOM 0 HG21 VAL A 46 1.742 -1.764 -3.945 1.00 0.25 H new ATOM 0 HG22 VAL A 46 -0.019 -1.989 -4.067 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.020 -3.348 -3.576 1.00 0.25 H new ATOM 688 N ASN A 47 0.344 -4.594 -8.391 1.00 0.46 N ATOM 689 CA ASN A 47 0.792 -5.458 -9.493 1.00 0.62 C ATOM 690 C ASN A 47 0.278 -6.896 -9.335 1.00 0.56 C ATOM 691 O ASN A 47 -0.714 -7.269 -9.969 1.00 0.64 O ATOM 692 CB ASN A 47 2.332 -5.392 -9.750 1.00 0.79 C ATOM 693 CG ASN A 47 3.235 -5.809 -8.591 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.499 -6.993 -8.388 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.757 -4.840 -7.852 1.00 0.84 N ATOM 0 H ASN A 47 -0.166 -3.769 -8.707 1.00 0.46 H new ATOM 0 HA ASN A 47 0.337 -5.055 -10.398 1.00 0.62 H new ATOM 0 HB2 ASN A 47 2.562 -6.025 -10.607 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.587 -4.370 -10.031 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.397 -5.067 -7.091 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.519 -3.867 -8.045 1.00 0.84 H new ATOM 701 N ASP A 48 0.927 -7.701 -8.511 1.00 0.53 N ATOM 702 CA ASP A 48 0.459 -9.048 -8.229 1.00 0.55 C ATOM 703 C ASP A 48 0.988 -9.517 -6.875 1.00 0.54 C ATOM 704 O ASP A 48 0.873 -10.686 -6.516 1.00 0.72 O ATOM 705 CB ASP A 48 0.900 -10.008 -9.339 1.00 0.68 C ATOM 706 CG ASP A 48 0.209 -11.352 -9.249 1.00 1.24 C ATOM 707 OD1 ASP A 48 -1.006 -11.423 -9.517 1.00 2.13 O ATOM 708 OD2 ASP A 48 0.882 -12.349 -8.906 1.00 1.63 O ATOM 0 H ASP A 48 1.785 -7.443 -8.023 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.630 -9.040 -8.193 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.689 -9.558 -10.309 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.979 -10.153 -9.283 1.00 0.68 H new ATOM 712 N ARG A 49 1.548 -8.589 -6.113 1.00 0.43 N ATOM 713 CA ARG A 49 2.138 -8.923 -4.827 1.00 0.48 C ATOM 714 C ARG A 49 1.482 -8.127 -3.714 1.00 0.34 C ATOM 715 O ARG A 49 1.486 -6.894 -3.730 1.00 0.31 O ATOM 716 CB ARG A 49 3.648 -8.667 -4.840 1.00 0.65 C ATOM 717 CG ARG A 49 4.330 -8.952 -3.504 1.00 1.12 C ATOM 718 CD ARG A 49 5.833 -9.172 -3.648 1.00 1.33 C ATOM 719 NE ARG A 49 6.556 -7.986 -4.130 1.00 1.21 N ATOM 720 CZ ARG A 49 7.082 -7.887 -5.351 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.919 -8.868 -6.231 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.788 -6.819 -5.681 1.00 1.51 N ATOM 0 H ARG A 49 1.606 -7.602 -6.363 1.00 0.43 H new ATOM 0 HA ARG A 49 1.968 -9.984 -4.643 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.106 -9.286 -5.611 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.829 -7.628 -5.116 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.152 -8.119 -2.824 1.00 1.12 H new ATOM 0 HG3 ARG A 49 3.879 -9.835 -3.051 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.243 -9.470 -2.683 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.007 -9.999 -4.337 1.00 1.33 H new ATOM 0 HE ARG A 49 6.661 -7.195 -3.495 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.390 -9.701 -5.974 1.00 1.54 H new ATOM 0 HH12 ARG A 49 7.323 -8.788 -7.164 1.00 1.54 H new ATOM 0 HH21 ARG A 49 7.930 -6.072 -5.002 1.00 1.51 H new ATOM 0 HH22 ARG A 49 8.191 -6.743 -6.615 1.00 1.51 H new ATOM 733 N GLN A 50 0.895 -8.837 -2.767 1.00 0.32 N ATOM 734 CA GLN A 50 0.339 -8.207 -1.587 1.00 0.28 C ATOM 735 C GLN A 50 1.372 -8.235 -0.471 1.00 0.29 C ATOM 736 O GLN A 50 1.982 -9.271 -0.202 1.00 0.61 O ATOM 737 CB GLN A 50 -0.932 -8.928 -1.123 1.00 0.45 C ATOM 738 CG GLN A 50 -1.917 -9.272 -2.235 1.00 0.79 C ATOM 739 CD GLN A 50 -3.128 -10.012 -1.706 1.00 1.58 C ATOM 740 OE1 GLN A 50 -3.042 -10.731 -0.712 1.00 2.23 O ATOM 741 NE2 GLN A 50 -4.264 -9.848 -2.364 1.00 1.90 N ATOM 0 H GLN A 50 0.792 -9.851 -2.794 1.00 0.32 H new ATOM 0 HA GLN A 50 0.078 -7.178 -1.834 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.645 -9.848 -0.614 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.439 -8.303 -0.389 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -2.239 -8.356 -2.731 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -1.417 -9.883 -2.987 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -4.295 -9.243 -3.185 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -5.109 -10.327 -2.051 1.00 1.90 H new ATOM 748 N GLY A 51 1.566 -7.100 0.168 1.00 0.16 N ATOM 749 CA GLY A 51 2.558 -7.003 1.215 1.00 0.14 C ATOM 750 C GLY A 51 2.389 -5.746 2.030 1.00 0.13 C ATOM 751 O GLY A 51 1.335 -5.111 1.980 1.00 0.18 O ATOM 0 H GLY A 51 1.053 -6.238 -0.018 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.484 -7.873 1.868 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.555 -7.019 0.774 1.00 0.14 H new ATOM 755 N PHE A 52 3.418 -5.380 2.770 1.00 0.09 N ATOM 756 CA PHE A 52 3.350 -4.226 3.644 1.00 0.09 C ATOM 757 C PHE A 52 4.052 -3.009 3.061 1.00 0.10 C ATOM 758 O PHE A 52 5.040 -3.115 2.329 1.00 0.13 O ATOM 759 CB PHE A 52 3.936 -4.551 5.013 1.00 0.11 C ATOM 760 CG PHE A 52 2.983 -5.279 5.916 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.062 -4.594 6.693 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.002 -6.661 5.976 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.188 -5.281 7.514 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.136 -7.348 6.794 1.00 0.34 C ATOM 765 CZ PHE A 52 1.218 -6.587 7.613 1.00 0.30 C ATOM 0 H PHE A 52 4.314 -5.868 2.783 1.00 0.09 H new ATOM 0 HA PHE A 52 2.294 -3.978 3.748 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.833 -5.156 4.881 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.245 -3.624 5.496 1.00 0.11 H new ATOM 0 HD1 PHE A 52 2.027 -3.515 6.657 1.00 0.27 H new ATOM 0 HD2 PHE A 52 3.709 -7.209 5.371 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.461 -4.727 8.089 1.00 0.32 H new ATOM 0 HE2 PHE A 52 2.141 -8.428 6.824 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.560 -7.094 8.303 1.00 0.30 H new ATOM 774 N VAL A 53 3.498 -1.857 3.392 1.00 0.09 N ATOM 775 CA VAL A 53 4.081 -0.565 3.069 1.00 0.10 C ATOM 776 C VAL A 53 3.933 0.355 4.280 1.00 0.09 C ATOM 777 O VAL A 53 3.100 0.094 5.152 1.00 0.12 O ATOM 778 CB VAL A 53 3.400 0.095 1.844 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.650 -0.710 0.575 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.905 0.274 2.083 1.00 0.13 C ATOM 0 H VAL A 53 2.616 -1.790 3.901 1.00 0.09 H new ATOM 0 HA VAL A 53 5.130 -0.721 2.818 1.00 0.10 H new ATOM 0 HB VAL A 53 3.844 1.081 1.709 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.160 -0.222 -0.268 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.722 -0.769 0.387 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.247 -1.715 0.697 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.450 0.739 1.209 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.445 -0.699 2.257 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.749 0.910 2.955 1.00 0.13 H new ATOM 790 N PRO A 54 4.728 1.427 4.374 1.00 0.11 N ATOM 791 CA PRO A 54 4.591 2.384 5.463 1.00 0.11 C ATOM 792 C PRO A 54 3.326 3.216 5.307 1.00 0.12 C ATOM 793 O PRO A 54 3.065 3.766 4.233 1.00 0.12 O ATOM 794 CB PRO A 54 5.830 3.271 5.370 1.00 0.12 C ATOM 795 CG PRO A 54 6.670 2.726 4.255 1.00 0.28 C ATOM 796 CD PRO A 54 5.800 1.796 3.444 1.00 0.18 C ATOM 0 HA PRO A 54 4.512 1.885 6.429 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.551 4.306 5.173 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.382 3.263 6.310 1.00 0.12 H new ATOM 0 HG2 PRO A 54 7.052 3.535 3.632 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.535 2.194 4.651 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.407 2.289 2.555 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.355 0.921 3.105 1.00 0.18 H new ATOM 801 N ALA A 55 2.545 3.300 6.377 1.00 0.13 N ATOM 802 CA ALA A 55 1.287 4.040 6.365 1.00 0.16 C ATOM 803 C ALA A 55 1.500 5.490 5.942 1.00 0.17 C ATOM 804 O ALA A 55 0.653 6.090 5.287 1.00 0.30 O ATOM 805 CB ALA A 55 0.644 3.989 7.742 1.00 0.20 C ATOM 0 H ALA A 55 2.762 2.861 7.272 1.00 0.13 H new ATOM 0 HA ALA A 55 0.625 3.571 5.637 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.294 4.543 7.726 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.448 2.952 8.014 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.317 4.435 8.474 1.00 0.20 H new ATOM 811 N ALA A 56 2.653 6.037 6.302 1.00 0.12 N ATOM 812 CA ALA A 56 2.978 7.424 6.001 1.00 0.13 C ATOM 813 C ALA A 56 3.321 7.629 4.523 1.00 0.14 C ATOM 814 O ALA A 56 3.519 8.760 4.080 1.00 0.27 O ATOM 815 CB ALA A 56 4.137 7.876 6.876 1.00 0.14 C ATOM 0 H ALA A 56 3.384 5.536 6.807 1.00 0.12 H new ATOM 0 HA ALA A 56 2.095 8.027 6.213 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.380 8.914 6.650 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.856 7.789 7.926 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.007 7.249 6.680 1.00 0.14 H new ATOM 821 N TYR A 57 3.378 6.544 3.758 1.00 0.10 N ATOM 822 CA TYR A 57 3.772 6.625 2.349 1.00 0.11 C ATOM 823 C TYR A 57 2.571 6.538 1.420 1.00 0.11 C ATOM 824 O TYR A 57 2.679 6.823 0.225 1.00 0.16 O ATOM 825 CB TYR A 57 4.788 5.533 1.989 1.00 0.12 C ATOM 826 CG TYR A 57 6.214 5.887 2.347 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.515 6.555 3.528 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.260 5.559 1.494 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.814 6.889 3.846 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.563 5.893 1.806 1.00 0.26 C ATOM 831 CZ TYR A 57 8.836 6.553 2.985 1.00 0.31 C ATOM 832 OH TYR A 57 10.131 6.886 3.300 1.00 0.39 O ATOM 0 H TYR A 57 3.159 5.603 4.083 1.00 0.10 H new ATOM 0 HA TYR A 57 4.241 7.599 2.212 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.513 4.610 2.500 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.730 5.334 0.919 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.718 6.817 4.208 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.051 5.035 0.573 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.030 7.412 4.766 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.365 5.638 1.129 1.00 0.26 H new ATOM 0 HH TYR A 57 10.730 6.577 2.589 1.00 0.39 H new ATOM 841 N VAL A 58 1.438 6.137 1.962 1.00 0.10 N ATOM 842 CA VAL A 58 0.225 6.016 1.175 1.00 0.09 C ATOM 843 C VAL A 58 -0.877 6.908 1.737 1.00 0.12 C ATOM 844 O VAL A 58 -0.857 7.267 2.914 1.00 0.18 O ATOM 845 CB VAL A 58 -0.248 4.551 1.113 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.798 3.696 0.417 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.518 4.012 2.508 1.00 0.18 C ATOM 0 H VAL A 58 1.331 5.889 2.946 1.00 0.10 H new ATOM 0 HA VAL A 58 0.451 6.345 0.161 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.177 4.513 0.545 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.455 2.662 0.378 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.954 4.065 -0.597 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.736 3.747 0.970 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.851 2.976 2.440 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.396 4.061 3.100 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.293 4.611 2.986 1.00 0.18 H new ATOM 857 N LYS A 59 -1.816 7.284 0.887 1.00 0.10 N ATOM 858 CA LYS A 59 -2.914 8.151 1.293 1.00 0.14 C ATOM 859 C LYS A 59 -4.247 7.450 1.066 1.00 0.13 C ATOM 860 O LYS A 59 -4.371 6.629 0.157 1.00 0.13 O ATOM 861 CB LYS A 59 -2.869 9.462 0.499 1.00 0.20 C ATOM 862 CG LYS A 59 -3.990 10.434 0.841 1.00 0.26 C ATOM 863 CD LYS A 59 -3.943 11.677 -0.041 1.00 0.72 C ATOM 864 CE LYS A 59 -5.202 12.529 0.093 1.00 0.75 C ATOM 865 NZ LYS A 59 -5.170 13.705 -0.816 1.00 1.40 N ATOM 0 H LYS A 59 -1.842 7.003 -0.093 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.811 8.376 2.355 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.911 9.951 0.679 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.914 9.232 -0.565 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.953 9.937 0.720 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.912 10.727 1.888 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.072 12.276 0.225 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.819 11.377 -1.082 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -6.078 11.921 -0.130 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.304 12.869 1.124 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -6.042 14.260 -0.697 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -4.348 14.299 -0.587 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -5.098 13.380 -1.801 1.00 1.40 H new ATOM 875 N LYS A 60 -5.240 7.765 1.888 1.00 0.19 N ATOM 876 CA LYS A 60 -6.564 7.189 1.716 1.00 0.26 C ATOM 877 C LYS A 60 -7.254 7.820 0.523 1.00 0.30 C ATOM 878 O LYS A 60 -7.374 9.039 0.440 1.00 0.43 O ATOM 879 CB LYS A 60 -7.441 7.406 2.955 1.00 0.37 C ATOM 880 CG LYS A 60 -6.952 6.715 4.217 1.00 0.58 C ATOM 881 CD LYS A 60 -7.195 5.207 4.208 1.00 0.38 C ATOM 882 CE LYS A 60 -8.672 4.837 4.068 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.137 4.812 2.655 1.00 1.32 N ATOM 0 H LYS A 60 -5.154 8.410 2.673 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.433 6.118 1.560 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.511 8.476 3.149 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.449 7.055 2.734 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.885 6.904 4.337 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.453 7.152 5.081 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.635 4.760 3.386 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.805 4.777 5.130 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.839 3.858 4.516 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -9.274 5.551 4.630 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -9.968 4.192 2.574 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -9.394 5.775 2.357 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -8.375 4.452 2.045 1.00 1.32 H new ATOM 893 N LEU A 61 -7.708 6.991 -0.396 1.00 0.26 N ATOM 894 CA LEU A 61 -8.553 7.461 -1.478 1.00 0.31 C ATOM 895 C LEU A 61 -10.015 7.294 -1.082 1.00 0.43 C ATOM 896 O LEU A 61 -10.865 6.928 -1.894 1.00 0.60 O ATOM 897 CB LEU A 61 -8.243 6.696 -2.765 1.00 0.29 C ATOM 898 CG LEU A 61 -6.880 6.994 -3.405 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.570 5.948 -4.457 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.870 8.382 -4.034 1.00 0.35 C ATOM 0 H LEU A 61 -7.507 5.991 -0.416 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.356 8.517 -1.663 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.299 5.628 -2.553 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.022 6.918 -3.494 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.117 6.964 -2.627 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.602 6.163 -4.909 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.543 4.962 -3.993 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.342 5.966 -5.226 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.894 8.572 -4.481 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.639 8.438 -4.804 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.069 9.130 -3.267 1.00 0.35 H new ATOM 911 N ASP A 62 -10.288 7.588 0.184 1.00 0.49 N ATOM 912 CA ASP A 62 -11.619 7.450 0.750 1.00 0.64 C ATOM 913 C ASP A 62 -11.827 8.509 1.819 1.00 0.71 C ATOM 914 O ASP A 62 -12.732 9.353 1.657 1.00 1.41 O ATOM 915 CB ASP A 62 -11.806 6.064 1.362 1.00 0.72 C ATOM 916 CG ASP A 62 -13.225 5.842 1.842 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.537 6.230 2.986 1.00 1.11 O ATOM 918 OD2 ASP A 62 -14.038 5.278 1.078 1.00 1.00 O ATOM 919 OXT ASP A 62 -11.050 8.514 2.797 1.00 1.24 O ATOM 0 H ASP A 62 -9.590 7.929 0.845 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.351 7.579 -0.047 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.550 5.304 0.624 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -11.117 5.941 2.198 1.00 0.72 H new TER 923 ASP A 62