USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=20 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= 0.254 F(o=-1.2!,f=0.85) USER MOD Set 1.2: A 24 THR OG1 : rot -91:sc= 0.599 USER MOD Set 2.1: A 1 MET N :NH3+ 156:sc= 2.38 (180deg=1.06) USER MOD Set 2.2: A 32 THR OG1 : rot 146:sc= 1.34 USER MOD Single : A 1 MET CE :methyl 165:sc= -0.0849 (180deg=-0.475) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -138:sc= -0.162 (180deg=-1.18) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -151:sc= 1.33 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -100:sc= 1.27 USER MOD Single : A 25 MET CE :methyl 141:sc= -0.286 (180deg=-1.55) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= -0.0383 (180deg=-0.222) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= 1.22 (180deg=0.682) USER MOD Single : A 35 ASN :FLIP amide:sc= -3! C(o=-4.5!,f=-3!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -35:sc= 0.501 USER MOD Single : A 38 ASN : amide:sc= -0.35 K(o=-0.35,f=-0.97) USER MOD Single : A 39 LYS NZ :NH3+ 144:sc= 0.516 (180deg=-0.695!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.32 K(o=-2.3,f=-3.2) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0.27) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0807) USER MOD Single : A 60 LYS NZ :NH3+ -152:sc= 1.33 (180deg=1.18) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.465 -3.113 -6.511 1.00 5.28 N ATOM 2 CA MET A 1 -8.137 -3.905 -7.718 1.00 5.50 C ATOM 3 C MET A 1 -9.403 -4.345 -8.454 1.00 5.05 C ATOM 4 O MET A 1 -9.694 -3.845 -9.539 1.00 5.82 O ATOM 5 CB MET A 1 -7.271 -5.106 -7.320 1.00 5.68 C ATOM 6 CG MET A 1 -7.294 -6.259 -8.305 1.00 5.70 C ATOM 7 SD MET A 1 -6.748 -5.787 -9.961 1.00 6.67 S ATOM 8 CE MET A 1 -5.053 -5.308 -9.629 1.00 7.40 C ATOM 0 H1 MET A 1 -7.679 -3.172 -5.833 1.00 5.28 H new ATOM 0 H2 MET A 1 -8.618 -2.120 -6.779 1.00 5.28 H new ATOM 0 H3 MET A 1 -9.329 -3.490 -6.072 1.00 5.28 H new ATOM 0 HA MET A 1 -7.572 -3.280 -8.410 1.00 5.50 H new ATOM 0 HB2 MET A 1 -6.241 -4.770 -7.199 1.00 5.68 H new ATOM 0 HB3 MET A 1 -7.604 -5.470 -6.348 1.00 5.68 H new ATOM 0 HG2 MET A 1 -6.655 -7.060 -7.933 1.00 5.70 H new ATOM 0 HG3 MET A 1 -8.306 -6.659 -8.363 1.00 5.70 H new ATOM 0 HE1 MET A 1 -4.502 -5.247 -10.567 1.00 7.40 H new ATOM 0 HE2 MET A 1 -5.040 -4.336 -9.136 1.00 7.40 H new ATOM 0 HE3 MET A 1 -4.586 -6.050 -8.981 1.00 7.40 H new ATOM 18 N ASP A 2 -10.162 -5.258 -7.861 1.00 4.11 N ATOM 19 CA ASP A 2 -11.366 -5.794 -8.507 1.00 4.14 C ATOM 20 C ASP A 2 -12.317 -6.356 -7.454 1.00 3.60 C ATOM 21 O ASP A 2 -13.103 -7.260 -7.710 1.00 4.11 O ATOM 22 CB ASP A 2 -10.990 -6.885 -9.532 1.00 4.65 C ATOM 23 CG ASP A 2 -12.139 -7.251 -10.453 1.00 4.95 C ATOM 24 OD1 ASP A 2 -12.509 -6.425 -11.313 1.00 5.15 O ATOM 25 OD2 ASP A 2 -12.695 -8.358 -10.303 1.00 5.34 O ATOM 0 H ASP A 2 -9.971 -5.645 -6.937 1.00 4.11 H new ATOM 0 HA ASP A 2 -11.868 -4.985 -9.038 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -10.147 -6.539 -10.131 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -10.659 -7.777 -9.000 1.00 4.65 H new ATOM 29 N GLU A 3 -12.260 -5.774 -6.267 1.00 3.12 N ATOM 30 CA GLU A 3 -13.036 -6.260 -5.119 1.00 3.24 C ATOM 31 C GLU A 3 -14.442 -5.655 -5.116 1.00 4.03 C ATOM 32 O GLU A 3 -15.072 -5.559 -4.063 1.00 4.38 O ATOM 33 CB GLU A 3 -12.342 -5.908 -3.781 1.00 2.84 C ATOM 34 CG GLU A 3 -10.861 -6.284 -3.693 1.00 2.76 C ATOM 35 CD GLU A 3 -9.997 -5.523 -4.674 1.00 3.28 C ATOM 36 OE1 GLU A 3 -10.005 -4.284 -4.627 1.00 3.70 O ATOM 37 OE2 GLU A 3 -9.264 -6.160 -5.464 1.00 3.72 O ATOM 0 H GLU A 3 -11.682 -4.958 -6.065 1.00 3.12 H new ATOM 0 HA GLU A 3 -13.102 -7.344 -5.215 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -12.438 -4.835 -3.612 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -12.875 -6.407 -2.972 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -10.504 -6.095 -2.681 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -10.752 -7.353 -3.875 1.00 2.76 H new ATOM 42 N THR A 4 -14.925 -5.254 -6.299 1.00 4.66 N ATOM 43 CA THR A 4 -16.210 -4.519 -6.430 1.00 5.58 C ATOM 44 C THR A 4 -16.073 -3.080 -5.909 1.00 5.33 C ATOM 45 O THR A 4 -16.752 -2.165 -6.382 1.00 6.06 O ATOM 46 CB THR A 4 -17.369 -5.246 -5.699 1.00 6.42 C ATOM 47 OG1 THR A 4 -17.501 -6.578 -6.217 1.00 6.48 O ATOM 48 CG2 THR A 4 -18.690 -4.507 -5.874 1.00 7.49 C ATOM 0 H THR A 4 -14.451 -5.422 -7.186 1.00 4.66 H new ATOM 0 HA THR A 4 -16.454 -4.487 -7.492 1.00 5.58 H new ATOM 0 HB THR A 4 -17.131 -5.275 -4.636 1.00 6.42 H new ATOM 0 HG1 THR A 4 -18.232 -7.038 -5.754 1.00 6.48 H new ATOM 0 HG21 THR A 4 -19.480 -5.044 -5.349 1.00 7.49 H new ATOM 0 HG22 THR A 4 -18.601 -3.501 -5.464 1.00 7.49 H new ATOM 0 HG23 THR A 4 -18.935 -4.446 -6.934 1.00 7.49 H new ATOM 56 N GLY A 5 -15.164 -2.875 -4.965 1.00 4.43 N ATOM 57 CA GLY A 5 -14.943 -1.561 -4.415 1.00 4.21 C ATOM 58 C GLY A 5 -14.462 -1.633 -2.987 1.00 3.11 C ATOM 59 O GLY A 5 -14.704 -2.621 -2.291 1.00 3.19 O ATOM 0 H GLY A 5 -14.573 -3.606 -4.570 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -14.209 -1.031 -5.021 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -15.868 -0.986 -4.460 1.00 4.21 H new ATOM 63 N LYS A 6 -13.782 -0.588 -2.552 1.00 2.42 N ATOM 64 CA LYS A 6 -13.192 -0.542 -1.221 1.00 1.61 C ATOM 65 C LYS A 6 -12.598 0.835 -0.967 1.00 1.49 C ATOM 66 O LYS A 6 -12.908 1.791 -1.681 1.00 2.26 O ATOM 67 CB LYS A 6 -12.114 -1.627 -1.045 1.00 0.85 C ATOM 68 CG LYS A 6 -10.839 -1.410 -1.852 1.00 1.00 C ATOM 69 CD LYS A 6 -9.695 -2.301 -1.376 1.00 1.21 C ATOM 70 CE LYS A 6 -10.000 -3.794 -1.501 1.00 1.55 C ATOM 71 NZ LYS A 6 -10.747 -4.340 -0.332 1.00 2.48 N ATOM 0 H LYS A 6 -13.622 0.252 -3.108 1.00 2.42 H new ATOM 0 HA LYS A 6 -13.980 -0.736 -0.494 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -11.851 -1.688 0.011 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.542 -2.590 -1.323 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -11.039 -1.610 -2.905 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -10.538 -0.365 -1.778 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -8.800 -2.070 -1.953 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.472 -2.069 -0.335 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -10.581 -3.965 -2.407 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -9.064 -4.341 -1.614 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -10.355 -5.268 -0.072 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -10.657 -3.688 0.473 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -11.751 -4.446 -0.580 1.00 2.48 H new ATOM 81 N GLU A 7 -11.744 0.926 0.043 1.00 0.78 N ATOM 82 CA GLU A 7 -11.128 2.197 0.409 1.00 0.62 C ATOM 83 C GLU A 7 -10.164 2.672 -0.679 1.00 0.44 C ATOM 84 O GLU A 7 -10.305 3.791 -1.170 1.00 0.47 O ATOM 85 CB GLU A 7 -10.403 2.118 1.764 1.00 0.63 C ATOM 86 CG GLU A 7 -11.324 2.210 2.987 1.00 0.76 C ATOM 87 CD GLU A 7 -12.311 3.355 2.904 1.00 1.63 C ATOM 88 OE1 GLU A 7 -13.308 3.232 2.161 1.00 2.15 O ATOM 89 OE2 GLU A 7 -12.081 4.397 3.559 1.00 2.48 O ATOM 0 H GLU A 7 -11.461 0.137 0.624 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.935 2.924 0.506 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -9.850 1.180 1.811 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.670 2.923 1.816 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -11.872 1.273 3.093 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -10.716 2.327 3.884 1.00 0.76 H new ATOM 94 N LEU A 8 -9.197 1.813 -1.048 1.00 0.38 N ATOM 95 CA LEU A 8 -8.184 2.150 -2.059 1.00 0.31 C ATOM 96 C LEU A 8 -7.199 3.188 -1.517 1.00 0.29 C ATOM 97 O LEU A 8 -7.590 4.177 -0.890 1.00 0.42 O ATOM 98 CB LEU A 8 -8.797 2.662 -3.364 1.00 0.33 C ATOM 99 CG LEU A 8 -9.160 1.600 -4.415 1.00 0.38 C ATOM 100 CD1 LEU A 8 -8.146 0.460 -4.480 1.00 0.78 C ATOM 101 CD2 LEU A 8 -10.573 1.070 -4.215 1.00 0.65 C ATOM 0 H LEU A 8 -9.097 0.876 -0.658 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.656 1.223 -2.282 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.699 3.223 -3.120 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.098 3.365 -3.817 1.00 0.33 H new ATOM 0 HG LEU A 8 -9.125 2.105 -5.380 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -8.455 -0.259 -5.239 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -7.165 0.860 -4.737 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -8.093 -0.036 -3.511 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -10.792 0.322 -4.977 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -10.655 0.617 -3.227 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -11.285 1.891 -4.298 1.00 0.65 H new ATOM 112 N VAL A 9 -5.919 2.956 -1.746 1.00 0.16 N ATOM 113 CA VAL A 9 -4.901 3.893 -1.299 1.00 0.14 C ATOM 114 C VAL A 9 -4.059 4.385 -2.461 1.00 0.12 C ATOM 115 O VAL A 9 -3.719 3.630 -3.373 1.00 0.15 O ATOM 116 CB VAL A 9 -3.984 3.300 -0.208 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.700 3.271 1.132 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.502 1.908 -0.597 1.00 0.15 C ATOM 0 H VAL A 9 -5.561 2.135 -2.234 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.438 4.735 -0.861 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.108 3.942 -0.114 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -4.038 2.850 1.889 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.979 4.285 1.418 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.597 2.657 1.052 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.858 1.513 0.189 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.360 1.249 -0.728 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.942 1.964 -1.531 1.00 0.15 H new ATOM 128 N LEU A 10 -3.743 5.661 -2.424 1.00 0.11 N ATOM 129 CA LEU A 10 -2.948 6.289 -3.456 1.00 0.10 C ATOM 130 C LEU A 10 -1.489 6.370 -3.015 1.00 0.08 C ATOM 131 O LEU A 10 -1.185 6.915 -1.951 1.00 0.10 O ATOM 132 CB LEU A 10 -3.516 7.682 -3.754 1.00 0.12 C ATOM 133 CG LEU A 10 -2.514 8.714 -4.272 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.173 8.453 -5.728 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.053 10.122 -4.084 1.00 0.17 C ATOM 0 H LEU A 10 -4.030 6.293 -1.677 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.988 5.694 -4.368 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.314 7.578 -4.489 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.970 8.071 -2.843 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.596 8.621 -3.692 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.459 9.200 -6.074 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.736 7.459 -5.827 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.080 8.512 -6.330 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.326 10.843 -4.458 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.988 10.230 -4.634 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.232 10.305 -3.024 1.00 0.17 H new ATOM 146 N ALA A 11 -0.598 5.798 -3.816 1.00 0.07 N ATOM 147 CA ALA A 11 0.826 5.855 -3.539 1.00 0.08 C ATOM 148 C ALA A 11 1.354 7.271 -3.743 1.00 0.08 C ATOM 149 O ALA A 11 1.356 7.787 -4.864 1.00 0.10 O ATOM 150 CB ALA A 11 1.578 4.870 -4.426 1.00 0.10 C ATOM 0 H ALA A 11 -0.841 5.288 -4.665 1.00 0.07 H new ATOM 0 HA ALA A 11 0.988 5.576 -2.498 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.644 4.924 -4.207 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.219 3.859 -4.233 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.409 5.121 -5.473 1.00 0.10 H new ATOM 156 N LEU A 12 1.789 7.898 -2.656 1.00 0.11 N ATOM 157 CA LEU A 12 2.283 9.270 -2.704 1.00 0.11 C ATOM 158 C LEU A 12 3.715 9.309 -3.183 1.00 0.11 C ATOM 159 O LEU A 12 4.108 10.190 -3.948 1.00 0.11 O ATOM 160 CB LEU A 12 2.220 9.915 -1.321 1.00 0.15 C ATOM 161 CG LEU A 12 0.828 9.967 -0.692 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.906 10.564 0.701 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.128 10.765 -1.569 1.00 0.15 C ATOM 0 H LEU A 12 1.810 7.477 -1.727 1.00 0.11 H new ATOM 0 HA LEU A 12 1.648 9.820 -3.398 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.884 9.368 -0.652 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.607 10.931 -1.393 1.00 0.15 H new ATOM 0 HG LEU A 12 0.443 8.950 -0.612 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.091 10.596 1.139 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.557 9.950 1.324 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.309 11.575 0.642 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.113 10.790 -1.104 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.246 11.783 -1.682 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.202 10.294 -2.549 1.00 0.15 H new ATOM 174 N TYR A 13 4.493 8.347 -2.724 1.00 0.14 N ATOM 175 CA TYR A 13 5.917 8.335 -2.979 1.00 0.13 C ATOM 176 C TYR A 13 6.316 6.992 -3.586 1.00 0.15 C ATOM 177 O TYR A 13 5.597 6.003 -3.437 1.00 0.21 O ATOM 178 CB TYR A 13 6.687 8.569 -1.672 1.00 0.15 C ATOM 179 CG TYR A 13 6.100 9.641 -0.771 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.886 10.920 -1.254 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.738 9.371 0.545 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.337 11.907 -0.461 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.183 10.351 1.349 1.00 0.25 C ATOM 184 CZ TYR A 13 5.060 11.591 0.921 1.00 0.24 C ATOM 185 OH TYR A 13 4.430 12.599 1.634 1.00 0.28 O ATOM 0 H TYR A 13 4.158 7.560 -2.169 1.00 0.14 H new ATOM 0 HA TYR A 13 6.163 9.133 -3.679 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.728 7.631 -1.118 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.714 8.841 -1.915 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.155 11.151 -2.274 1.00 0.20 H new ATOM 0 HD2 TYR A 13 5.893 8.380 0.946 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.121 12.886 -0.862 1.00 0.23 H new ATOM 0 HE2 TYR A 13 4.845 10.096 2.343 1.00 0.25 H new ATOM 0 HH TYR A 13 4.279 12.303 2.556 1.00 0.28 H new ATOM 194 N ASP A 14 7.442 6.959 -4.286 1.00 0.15 N ATOM 195 CA ASP A 14 7.952 5.714 -4.828 1.00 0.17 C ATOM 196 C ASP A 14 8.667 4.938 -3.734 1.00 0.15 C ATOM 197 O ASP A 14 9.485 5.487 -2.999 1.00 0.27 O ATOM 198 CB ASP A 14 8.883 5.979 -6.016 1.00 0.24 C ATOM 199 CG ASP A 14 10.079 6.847 -5.668 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.888 8.058 -5.421 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.214 6.329 -5.665 1.00 1.47 O ATOM 0 H ASP A 14 8.015 7.778 -4.489 1.00 0.15 H new ATOM 0 HA ASP A 14 7.117 5.116 -5.194 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.238 5.026 -6.409 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.315 6.460 -6.812 1.00 0.24 H new ATOM 205 N TYR A 15 8.335 3.663 -3.615 1.00 0.10 N ATOM 206 CA TYR A 15 8.830 2.856 -2.517 1.00 0.10 C ATOM 207 C TYR A 15 9.504 1.591 -3.023 1.00 0.11 C ATOM 208 O TYR A 15 8.957 0.878 -3.867 1.00 0.18 O ATOM 209 CB TYR A 15 7.678 2.486 -1.581 1.00 0.10 C ATOM 210 CG TYR A 15 8.131 1.814 -0.309 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.858 2.508 0.648 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.825 0.485 -0.065 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.270 1.893 1.810 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.233 -0.137 1.091 1.00 0.17 C ATOM 215 CZ TYR A 15 8.972 0.591 2.035 1.00 0.19 C ATOM 216 OH TYR A 15 9.366 -0.060 3.180 1.00 0.22 O ATOM 0 H TYR A 15 7.726 3.167 -4.265 1.00 0.10 H new ATOM 0 HA TYR A 15 9.570 3.444 -1.974 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.121 3.388 -1.328 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.990 1.824 -2.108 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.105 3.546 0.479 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.256 -0.072 -0.795 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.832 2.451 2.544 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.988 -1.173 1.270 1.00 0.17 H new ATOM 0 HH TYR A 15 9.480 -1.015 2.991 1.00 0.22 H new ATOM 225 N GLN A 16 10.685 1.311 -2.496 1.00 0.17 N ATOM 226 CA GLN A 16 11.405 0.103 -2.846 1.00 0.19 C ATOM 227 C GLN A 16 11.502 -0.819 -1.634 1.00 0.19 C ATOM 228 O GLN A 16 12.158 -0.493 -0.644 1.00 0.24 O ATOM 229 CB GLN A 16 12.798 0.444 -3.390 1.00 0.25 C ATOM 230 CG GLN A 16 13.579 -0.764 -3.894 1.00 0.78 C ATOM 231 CD GLN A 16 12.756 -1.639 -4.822 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.063 -2.614 -4.253 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 12.744 -1.442 -6.039 1.00 0.45 N flip ATOM 0 H GLN A 16 11.165 1.908 -1.822 1.00 0.17 H new ATOM 0 HA GLN A 16 10.857 -0.418 -3.631 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.693 1.162 -4.204 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.374 0.934 -2.605 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.472 -0.423 -4.418 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.915 -1.357 -3.043 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.292 -0.680 -6.438 1.00 0.45 H new ATOM 0 HE22 GLN A 16 12.186 -2.041 -6.647 1.00 0.45 H new ATOM 240 N GLU A 17 10.816 -1.955 -1.721 1.00 0.19 N ATOM 241 CA GLU A 17 10.820 -2.963 -0.663 1.00 0.21 C ATOM 242 C GLU A 17 12.247 -3.397 -0.316 1.00 0.29 C ATOM 243 O GLU A 17 13.084 -3.596 -1.203 1.00 0.33 O ATOM 244 CB GLU A 17 9.994 -4.178 -1.103 1.00 0.20 C ATOM 245 CG GLU A 17 10.612 -4.967 -2.246 1.00 0.24 C ATOM 246 CD GLU A 17 9.648 -5.950 -2.878 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.863 -5.534 -3.758 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.702 -7.145 -2.537 1.00 0.48 O ATOM 0 H GLU A 17 10.242 -2.204 -2.526 1.00 0.19 H new ATOM 0 HA GLU A 17 10.375 -2.524 0.230 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.860 -4.841 -0.249 1.00 0.20 H new ATOM 0 HB3 GLU A 17 9.002 -3.840 -1.403 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.967 -4.273 -3.009 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.483 -5.508 -1.877 1.00 0.24 H new ATOM 253 N LYS A 18 12.526 -3.501 0.974 1.00 0.35 N ATOM 254 CA LYS A 18 13.821 -3.990 1.437 1.00 0.46 C ATOM 255 C LYS A 18 13.678 -5.313 2.195 1.00 0.44 C ATOM 256 O LYS A 18 14.626 -5.803 2.811 1.00 0.57 O ATOM 257 CB LYS A 18 14.521 -2.919 2.289 1.00 0.58 C ATOM 258 CG LYS A 18 14.164 -2.917 3.766 1.00 1.30 C ATOM 259 CD LYS A 18 13.993 -1.495 4.271 1.00 1.26 C ATOM 260 CE LYS A 18 13.393 -1.452 5.665 1.00 2.20 C ATOM 261 NZ LYS A 18 13.151 -0.057 6.111 1.00 3.04 N ATOM 0 H LYS A 18 11.876 -3.254 1.720 1.00 0.35 H new ATOM 0 HA LYS A 18 14.446 -4.190 0.566 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.599 -3.053 2.194 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.284 -1.939 1.875 1.00 0.58 H new ATOM 0 HG2 LYS A 18 13.243 -3.478 3.924 1.00 1.30 H new ATOM 0 HG3 LYS A 18 14.946 -3.420 4.336 1.00 1.30 H new ATOM 0 HD2 LYS A 18 14.961 -0.994 4.278 1.00 1.26 H new ATOM 0 HD3 LYS A 18 13.353 -0.941 3.584 1.00 1.26 H new ATOM 0 HE2 LYS A 18 12.455 -2.006 5.675 1.00 2.20 H new ATOM 0 HE3 LYS A 18 14.064 -1.948 6.366 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 12.741 -0.064 7.067 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 14.051 0.464 6.124 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 12.491 0.408 5.455 1.00 3.04 H new ATOM 271 N SER A 19 12.491 -5.900 2.123 1.00 0.39 N ATOM 272 CA SER A 19 12.236 -7.199 2.725 1.00 0.40 C ATOM 273 C SER A 19 11.088 -7.879 1.981 1.00 0.36 C ATOM 274 O SER A 19 10.257 -7.199 1.383 1.00 0.29 O ATOM 275 CB SER A 19 11.899 -7.039 4.216 1.00 0.42 C ATOM 276 OG SER A 19 10.631 -6.437 4.399 1.00 0.85 O ATOM 0 H SER A 19 11.685 -5.492 1.650 1.00 0.39 H new ATOM 0 HA SER A 19 13.129 -7.819 2.647 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.913 -8.015 4.700 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.664 -6.432 4.700 1.00 0.42 H new ATOM 0 HG SER A 19 10.747 -5.485 4.601 1.00 0.85 H new ATOM 281 N PRO A 20 11.036 -9.223 1.971 1.00 0.45 N ATOM 282 CA PRO A 20 9.945 -9.977 1.320 1.00 0.48 C ATOM 283 C PRO A 20 8.577 -9.757 1.972 1.00 0.42 C ATOM 284 O PRO A 20 7.587 -10.362 1.565 1.00 0.66 O ATOM 285 CB PRO A 20 10.372 -11.438 1.479 1.00 0.62 C ATOM 286 CG PRO A 20 11.323 -11.432 2.623 1.00 0.63 C ATOM 287 CD PRO A 20 12.053 -10.125 2.535 1.00 0.56 C ATOM 0 HA PRO A 20 9.813 -9.657 0.287 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.515 -12.081 1.680 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.846 -11.813 0.572 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.795 -11.523 3.572 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.015 -12.272 2.562 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.397 -9.787 3.513 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.932 -10.195 1.895 1.00 0.56 H new ATOM 292 N ALA A 21 8.531 -8.908 2.991 1.00 0.28 N ATOM 293 CA ALA A 21 7.274 -8.555 3.634 1.00 0.24 C ATOM 294 C ALA A 21 6.800 -7.192 3.153 1.00 0.20 C ATOM 295 O ALA A 21 5.713 -6.742 3.499 1.00 0.28 O ATOM 296 CB ALA A 21 7.429 -8.560 5.146 1.00 0.27 C ATOM 0 H ALA A 21 9.351 -8.451 3.390 1.00 0.28 H new ATOM 0 HA ALA A 21 6.525 -9.299 3.363 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.479 -8.294 5.610 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.729 -9.554 5.478 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.190 -7.836 5.436 1.00 0.27 H new ATOM 302 N GLU A 22 7.633 -6.544 2.355 1.00 0.13 N ATOM 303 CA GLU A 22 7.315 -5.248 1.777 1.00 0.13 C ATOM 304 C GLU A 22 6.951 -5.411 0.314 1.00 0.16 C ATOM 305 O GLU A 22 7.120 -6.492 -0.253 1.00 0.26 O ATOM 306 CB GLU A 22 8.516 -4.313 1.884 1.00 0.15 C ATOM 307 CG GLU A 22 8.830 -3.859 3.289 1.00 0.19 C ATOM 308 CD GLU A 22 10.228 -3.289 3.404 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.509 -2.269 2.744 1.00 0.29 O ATOM 310 OE2 GLU A 22 11.038 -3.835 4.181 1.00 0.47 O ATOM 0 H GLU A 22 8.550 -6.902 2.089 1.00 0.13 H new ATOM 0 HA GLU A 22 6.473 -4.824 2.324 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.391 -4.817 1.474 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.334 -3.435 1.264 1.00 0.15 H new ATOM 0 HG2 GLU A 22 8.105 -3.105 3.597 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.725 -4.701 3.974 1.00 0.19 H new ATOM 315 N VAL A 23 6.449 -4.349 -0.302 1.00 0.15 N ATOM 316 CA VAL A 23 6.213 -4.373 -1.739 1.00 0.20 C ATOM 317 C VAL A 23 6.794 -3.130 -2.405 1.00 0.16 C ATOM 318 O VAL A 23 6.871 -2.058 -1.800 1.00 0.19 O ATOM 319 CB VAL A 23 4.705 -4.492 -2.106 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.932 -5.234 -1.040 1.00 1.19 C ATOM 321 CG2 VAL A 23 4.075 -3.135 -2.376 1.00 0.96 C ATOM 0 H VAL A 23 6.201 -3.475 0.161 1.00 0.15 H new ATOM 0 HA VAL A 23 6.716 -5.266 -2.110 1.00 0.20 H new ATOM 0 HB VAL A 23 4.653 -5.070 -3.029 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.883 -5.298 -1.329 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.340 -6.239 -0.928 1.00 1.19 H new ATOM 0 HG13 VAL A 23 4.015 -4.701 -0.093 1.00 1.19 H new ATOM 0 HG21 VAL A 23 3.023 -3.266 -2.628 1.00 0.96 H new ATOM 0 HG22 VAL A 23 4.160 -2.511 -1.486 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.590 -2.654 -3.207 1.00 0.96 H new ATOM 331 N THR A 24 7.234 -3.294 -3.639 1.00 0.17 N ATOM 332 CA THR A 24 7.657 -2.167 -4.454 1.00 0.16 C ATOM 333 C THR A 24 6.433 -1.466 -5.040 1.00 0.13 C ATOM 334 O THR A 24 5.529 -2.124 -5.561 1.00 0.16 O ATOM 335 CB THR A 24 8.574 -2.623 -5.608 1.00 0.23 C ATOM 336 OG1 THR A 24 9.610 -3.477 -5.109 1.00 0.29 O ATOM 337 CG2 THR A 24 9.198 -1.425 -6.311 1.00 0.24 C ATOM 0 H THR A 24 7.308 -4.200 -4.101 1.00 0.17 H new ATOM 0 HA THR A 24 8.214 -1.482 -3.815 1.00 0.16 H new ATOM 0 HB THR A 24 7.965 -3.173 -6.326 1.00 0.23 H new ATOM 0 HG1 THR A 24 10.391 -2.937 -4.868 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.840 -1.772 -7.121 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.410 -0.792 -6.719 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.791 -0.853 -5.598 1.00 0.24 H new ATOM 345 N MET A 25 6.399 -0.144 -4.949 1.00 0.12 N ATOM 346 CA MET A 25 5.288 0.625 -5.491 1.00 0.12 C ATOM 347 C MET A 25 5.790 1.947 -6.055 1.00 0.11 C ATOM 348 O MET A 25 6.820 2.467 -5.619 1.00 0.15 O ATOM 349 CB MET A 25 4.227 0.885 -4.416 1.00 0.12 C ATOM 350 CG MET A 25 4.652 1.908 -3.368 1.00 0.10 C ATOM 351 SD MET A 25 3.426 2.125 -2.064 1.00 0.14 S ATOM 352 CE MET A 25 4.184 3.443 -1.118 1.00 0.15 C ATOM 0 H MET A 25 7.126 0.417 -4.506 1.00 0.12 H new ATOM 0 HA MET A 25 4.831 0.044 -6.292 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.312 1.230 -4.897 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.990 -0.055 -3.918 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.597 1.595 -2.923 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.831 2.867 -3.855 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.415 4.137 -0.779 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.698 3.022 -0.254 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.901 3.974 -1.744 1.00 0.15 H new ATOM 360 N LYS A 26 5.073 2.483 -7.026 1.00 0.14 N ATOM 361 CA LYS A 26 5.435 3.755 -7.623 1.00 0.18 C ATOM 362 C LYS A 26 4.291 4.743 -7.476 1.00 0.15 C ATOM 363 O LYS A 26 3.125 4.385 -7.641 1.00 0.17 O ATOM 364 CB LYS A 26 5.820 3.566 -9.094 1.00 0.29 C ATOM 365 CG LYS A 26 7.088 2.743 -9.296 1.00 1.03 C ATOM 366 CD LYS A 26 8.331 3.490 -8.823 1.00 0.91 C ATOM 367 CE LYS A 26 9.592 2.661 -9.005 1.00 1.19 C ATOM 368 NZ LYS A 26 9.807 2.267 -10.422 1.00 1.82 N ATOM 0 H LYS A 26 4.234 2.056 -7.419 1.00 0.14 H new ATOM 0 HA LYS A 26 6.303 4.159 -7.101 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.996 3.081 -9.616 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.956 4.545 -9.553 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.001 1.802 -8.753 1.00 1.03 H new ATOM 0 HG3 LYS A 26 7.194 2.493 -10.352 1.00 1.03 H new ATOM 0 HD2 LYS A 26 8.427 4.424 -9.377 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.218 3.754 -7.771 1.00 0.91 H new ATOM 0 HE2 LYS A 26 10.453 3.230 -8.654 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.528 1.766 -8.387 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.768 1.884 -10.534 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.112 1.541 -10.690 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.692 3.099 -11.035 1.00 1.82 H new ATOM 378 N LYS A 27 4.627 5.980 -7.135 1.00 0.16 N ATOM 379 CA LYS A 27 3.613 6.987 -6.875 1.00 0.14 C ATOM 380 C LYS A 27 2.758 7.231 -8.108 1.00 0.13 C ATOM 381 O LYS A 27 3.222 7.104 -9.244 1.00 0.15 O ATOM 382 CB LYS A 27 4.233 8.298 -6.375 1.00 0.17 C ATOM 383 CG LYS A 27 4.642 9.284 -7.455 1.00 0.20 C ATOM 384 CD LYS A 27 6.028 8.996 -8.016 1.00 0.36 C ATOM 385 CE LYS A 27 7.103 9.153 -6.950 1.00 0.94 C ATOM 386 NZ LYS A 27 8.472 9.104 -7.524 1.00 1.04 N ATOM 0 H LYS A 27 5.588 6.307 -7.033 1.00 0.16 H new ATOM 0 HA LYS A 27 2.970 6.603 -6.083 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.519 8.787 -5.713 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.111 8.058 -5.775 1.00 0.17 H new ATOM 0 HG2 LYS A 27 3.913 9.254 -8.265 1.00 0.20 H new ATOM 0 HG3 LYS A 27 4.622 10.294 -7.046 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.056 7.983 -8.417 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.234 9.673 -8.845 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.962 10.101 -6.431 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.994 8.363 -6.207 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 9.166 8.993 -6.757 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.546 8.298 -8.177 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.664 9.987 -8.040 1.00 1.04 H new ATOM 396 N GLY A 28 1.507 7.562 -7.867 1.00 0.13 N ATOM 397 CA GLY A 28 0.568 7.745 -8.950 1.00 0.15 C ATOM 398 C GLY A 28 -0.301 6.523 -9.146 1.00 0.14 C ATOM 399 O GLY A 28 -1.407 6.615 -9.682 1.00 0.21 O ATOM 0 H GLY A 28 1.119 7.709 -6.935 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.062 8.611 -8.744 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.111 7.958 -9.871 1.00 0.15 H new ATOM 403 N ASP A 29 0.194 5.371 -8.710 1.00 0.13 N ATOM 404 CA ASP A 29 -0.577 4.139 -8.804 1.00 0.14 C ATOM 405 C ASP A 29 -1.560 4.032 -7.648 1.00 0.13 C ATOM 406 O ASP A 29 -1.281 4.477 -6.529 1.00 0.20 O ATOM 407 CB ASP A 29 0.333 2.909 -8.825 1.00 0.18 C ATOM 408 CG ASP A 29 0.996 2.689 -10.169 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.302 2.765 -11.203 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.227 2.466 -10.197 1.00 0.87 O ATOM 0 H ASP A 29 1.118 5.265 -8.291 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.130 4.172 -9.743 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.102 3.019 -8.060 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.251 2.026 -8.565 1.00 0.18 H new ATOM 414 N ILE A 30 -2.713 3.450 -7.931 1.00 0.11 N ATOM 415 CA ILE A 30 -3.733 3.225 -6.923 1.00 0.11 C ATOM 416 C ILE A 30 -3.662 1.779 -6.457 1.00 0.11 C ATOM 417 O ILE A 30 -3.935 0.857 -7.231 1.00 0.18 O ATOM 418 CB ILE A 30 -5.145 3.510 -7.481 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.212 4.919 -8.085 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.198 3.337 -6.399 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.832 6.026 -7.123 1.00 0.30 C ATOM 0 H ILE A 30 -2.967 3.121 -8.863 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.550 3.904 -6.090 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.352 2.789 -8.272 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.551 4.963 -8.951 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.224 5.099 -8.447 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.184 3.543 -6.815 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.169 2.314 -6.023 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -5.997 4.030 -5.582 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.906 6.989 -7.629 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.508 6.013 -6.268 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.809 5.874 -6.779 1.00 0.30 H new ATOM 432 N LEU A 31 -3.275 1.576 -5.209 1.00 0.11 N ATOM 433 CA LEU A 31 -3.082 0.231 -4.697 1.00 0.11 C ATOM 434 C LEU A 31 -4.318 -0.222 -3.935 1.00 0.12 C ATOM 435 O LEU A 31 -5.099 0.598 -3.443 1.00 0.15 O ATOM 436 CB LEU A 31 -1.873 0.135 -3.758 1.00 0.12 C ATOM 437 CG LEU A 31 -0.720 1.111 -4.006 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.461 0.728 -3.143 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.303 1.130 -5.464 1.00 0.14 C ATOM 0 H LEU A 31 -3.090 2.320 -4.536 1.00 0.11 H new ATOM 0 HA LEU A 31 -2.904 -0.411 -5.560 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.225 0.280 -2.737 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.477 -0.879 -3.818 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.065 2.112 -3.746 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.282 1.423 -3.320 1.00 0.18 H new ATOM 0 HD12 LEU A 31 0.172 0.767 -2.093 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.782 -0.283 -3.393 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.518 1.835 -5.599 1.00 0.14 H new ATOM 0 HD22 LEU A 31 0.022 0.133 -5.762 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.149 1.436 -6.080 1.00 0.14 H new ATOM 450 N THR A 32 -4.481 -1.523 -3.828 1.00 0.14 N ATOM 451 CA THR A 32 -5.577 -2.092 -3.075 1.00 0.17 C ATOM 452 C THR A 32 -5.227 -2.119 -1.590 1.00 0.14 C ATOM 453 O THR A 32 -4.133 -2.534 -1.215 1.00 0.16 O ATOM 454 CB THR A 32 -5.891 -3.523 -3.554 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.138 -3.535 -4.966 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.088 -4.095 -2.822 1.00 0.28 C ATOM 0 H THR A 32 -3.863 -2.211 -4.257 1.00 0.14 H new ATOM 0 HA THR A 32 -6.458 -1.470 -3.234 1.00 0.17 H new ATOM 0 HB THR A 32 -5.022 -4.144 -3.335 1.00 0.25 H new ATOM 0 HG1 THR A 32 -5.801 -4.371 -5.350 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.285 -5.105 -3.181 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.881 -4.124 -1.752 1.00 0.28 H new ATOM 0 HG23 THR A 32 -7.960 -3.468 -3.005 1.00 0.28 H new ATOM 464 N LEU A 33 -6.139 -1.655 -0.747 1.00 0.14 N ATOM 465 CA LEU A 33 -5.911 -1.692 0.682 1.00 0.15 C ATOM 466 C LEU A 33 -6.358 -3.029 1.253 1.00 0.16 C ATOM 467 O LEU A 33 -7.456 -3.506 0.966 1.00 0.30 O ATOM 468 CB LEU A 33 -6.629 -0.552 1.401 1.00 0.21 C ATOM 469 CG LEU A 33 -5.728 0.333 2.268 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.552 1.070 3.303 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.636 -0.480 2.948 1.00 0.21 C ATOM 0 H LEU A 33 -7.033 -1.253 -1.028 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.841 -1.568 0.846 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.121 0.074 0.657 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.412 -0.975 2.030 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.247 1.059 1.613 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.898 1.695 3.911 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.289 1.697 2.802 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.063 0.349 3.942 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.016 0.180 3.555 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.091 -1.238 3.585 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.019 -0.964 2.192 1.00 0.21 H new ATOM 482 N LEU A 34 -5.486 -3.631 2.036 1.00 0.10 N ATOM 483 CA LEU A 34 -5.753 -4.914 2.660 1.00 0.11 C ATOM 484 C LEU A 34 -5.824 -4.775 4.177 1.00 0.13 C ATOM 485 O LEU A 34 -6.573 -5.484 4.845 1.00 0.23 O ATOM 486 CB LEU A 34 -4.645 -5.891 2.269 1.00 0.12 C ATOM 487 CG LEU A 34 -4.603 -6.258 0.781 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.395 -7.123 0.483 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.878 -6.971 0.359 1.00 0.17 C ATOM 0 H LEU A 34 -4.569 -3.244 2.259 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.716 -5.289 2.315 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.684 -5.459 2.549 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.765 -6.805 2.850 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.524 -5.334 0.208 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.380 -7.375 -0.577 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.486 -6.579 0.740 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.449 -8.038 1.072 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.822 -7.220 -0.701 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -5.993 -7.885 0.941 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.734 -6.319 0.534 1.00 0.17 H new ATOM 500 N ASN A 35 -5.049 -3.844 4.707 1.00 0.10 N ATOM 501 CA ASN A 35 -4.984 -3.622 6.145 1.00 0.13 C ATOM 502 C ASN A 35 -4.641 -2.177 6.449 1.00 0.15 C ATOM 503 O ASN A 35 -3.711 -1.618 5.866 1.00 0.16 O ATOM 504 CB ASN A 35 -3.944 -4.553 6.777 1.00 0.15 C ATOM 505 CG ASN A 35 -3.247 -3.954 7.993 1.00 0.18 C ATOM 506 OD1 ASN A 35 -2.178 -3.204 7.762 1.00 0.23 O flip ATOM 507 ND2 ASN A 35 -3.678 -4.145 9.128 1.00 0.18 N flip ATOM 0 H ASN A 35 -4.451 -3.225 4.160 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.963 -3.842 6.571 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.431 -5.483 7.070 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.194 -4.808 6.028 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -4.503 -4.728 9.269 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -3.211 -3.721 9.929 1.00 0.18 H new ATOM 513 N SER A 36 -5.391 -1.587 7.357 1.00 0.20 N ATOM 514 CA SER A 36 -5.131 -0.238 7.808 1.00 0.24 C ATOM 515 C SER A 36 -5.204 -0.165 9.330 1.00 0.31 C ATOM 516 O SER A 36 -5.172 0.915 9.916 1.00 0.41 O ATOM 517 CB SER A 36 -6.138 0.718 7.168 1.00 0.29 C ATOM 518 OG SER A 36 -7.458 0.202 7.260 1.00 0.74 O ATOM 0 H SER A 36 -6.196 -2.029 7.801 1.00 0.20 H new ATOM 0 HA SER A 36 -4.126 0.057 7.505 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.088 1.689 7.661 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.878 0.878 6.122 1.00 0.29 H new ATOM 0 HG SER A 36 -8.085 0.831 6.846 1.00 0.74 H new ATOM 523 N THR A 37 -5.286 -1.329 9.968 1.00 0.30 N ATOM 524 CA THR A 37 -5.426 -1.393 11.417 1.00 0.38 C ATOM 525 C THR A 37 -4.062 -1.506 12.100 1.00 0.38 C ATOM 526 O THR A 37 -3.975 -1.616 13.323 1.00 0.49 O ATOM 527 CB THR A 37 -6.337 -2.569 11.847 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.625 -2.490 13.252 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.693 -3.913 11.537 1.00 0.41 C ATOM 0 H THR A 37 -5.258 -2.237 9.505 1.00 0.30 H new ATOM 0 HA THR A 37 -5.897 -0.463 11.735 1.00 0.38 H new ATOM 0 HB THR A 37 -7.264 -2.491 11.279 1.00 0.43 H new ATOM 0 HG1 THR A 37 -5.841 -2.143 13.728 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.359 -4.717 11.851 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.511 -3.991 10.465 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.747 -3.995 12.072 1.00 0.41 H new ATOM 537 N ASN A 38 -2.997 -1.468 11.308 1.00 0.35 N ATOM 538 CA ASN A 38 -1.646 -1.464 11.856 1.00 0.36 C ATOM 539 C ASN A 38 -1.084 -0.048 11.803 1.00 0.41 C ATOM 540 O ASN A 38 -0.976 0.542 10.732 1.00 0.61 O ATOM 541 CB ASN A 38 -0.734 -2.427 11.087 1.00 0.33 C ATOM 542 CG ASN A 38 0.605 -2.640 11.779 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.722 -2.490 12.996 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.617 -3.001 11.009 1.00 0.35 N ATOM 0 H ASN A 38 -3.042 -1.440 10.289 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.688 -1.802 12.891 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.238 -3.387 10.974 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.563 -2.037 10.084 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.536 -3.166 11.419 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.479 -3.115 10.005 1.00 0.35 H new ATOM 550 N LYS A 39 -0.738 0.486 12.968 1.00 0.39 N ATOM 551 CA LYS A 39 -0.296 1.880 13.091 1.00 0.49 C ATOM 552 C LYS A 39 1.013 2.153 12.345 1.00 0.43 C ATOM 553 O LYS A 39 1.374 3.312 12.131 1.00 0.51 O ATOM 554 CB LYS A 39 -0.125 2.263 14.573 1.00 0.64 C ATOM 555 CG LYS A 39 1.087 1.631 15.249 1.00 0.69 C ATOM 556 CD LYS A 39 1.299 2.174 16.651 1.00 0.97 C ATOM 557 CE LYS A 39 2.469 1.489 17.339 1.00 1.29 C ATOM 558 NZ LYS A 39 3.752 1.695 16.616 1.00 1.87 N ATOM 0 H LYS A 39 -0.754 -0.025 13.850 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.074 2.492 12.633 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.044 3.347 14.649 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.023 1.971 15.117 1.00 0.64 H new ATOM 0 HG2 LYS A 39 0.955 0.550 15.294 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.977 1.819 14.648 1.00 0.69 H new ATOM 0 HD2 LYS A 39 1.481 3.248 16.604 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.393 2.030 17.240 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.563 1.870 18.356 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.266 0.421 17.417 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.527 1.788 17.303 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 3.935 0.881 15.995 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 3.692 2.561 16.043 1.00 1.87 H new ATOM 568 N ASP A 40 1.724 1.104 11.951 1.00 0.36 N ATOM 569 CA ASP A 40 3.033 1.274 11.329 1.00 0.39 C ATOM 570 C ASP A 40 3.016 0.819 9.879 1.00 0.31 C ATOM 571 O ASP A 40 3.206 1.619 8.958 1.00 0.36 O ATOM 572 CB ASP A 40 4.107 0.483 12.086 1.00 0.48 C ATOM 573 CG ASP A 40 4.163 0.819 13.560 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.570 1.941 13.908 1.00 1.37 O ATOM 575 OD2 ASP A 40 3.787 -0.041 14.382 1.00 1.92 O ATOM 0 H ASP A 40 1.421 0.135 12.049 1.00 0.36 H new ATOM 0 HA ASP A 40 3.270 2.337 11.368 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.914 -0.583 11.970 1.00 0.48 H new ATOM 0 HB3 ASP A 40 5.080 0.682 11.637 1.00 0.48 H new ATOM 579 N TRP A 41 2.789 -0.469 9.683 1.00 0.25 N ATOM 580 CA TRP A 41 2.863 -1.067 8.362 1.00 0.20 C ATOM 581 C TRP A 41 1.486 -1.468 7.860 1.00 0.18 C ATOM 582 O TRP A 41 0.827 -2.336 8.438 1.00 0.25 O ATOM 583 CB TRP A 41 3.785 -2.287 8.391 1.00 0.23 C ATOM 584 CG TRP A 41 5.226 -1.946 8.610 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.863 -1.797 9.809 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.216 -1.712 7.603 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.181 -1.482 9.607 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.424 -1.425 8.263 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.199 -1.717 6.205 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.602 -1.149 7.578 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.369 -1.441 5.525 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.557 -1.159 6.214 1.00 0.19 C ATOM 0 H TRP A 41 2.550 -1.124 10.428 1.00 0.25 H new ATOM 0 HA TRP A 41 3.269 -0.323 7.677 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.456 -2.961 9.182 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.688 -2.828 7.450 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.396 -1.911 10.776 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.870 -1.317 10.341 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.288 -1.933 5.667 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.519 -0.934 8.106 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.369 -1.442 4.445 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.455 -0.945 5.654 1.00 0.19 H new ATOM 602 N TRP A 42 1.054 -0.832 6.790 1.00 0.11 N ATOM 603 CA TRP A 42 -0.204 -1.179 6.159 1.00 0.10 C ATOM 604 C TRP A 42 0.015 -2.279 5.139 1.00 0.09 C ATOM 605 O TRP A 42 1.137 -2.514 4.706 1.00 0.13 O ATOM 606 CB TRP A 42 -0.824 0.039 5.484 1.00 0.12 C ATOM 607 CG TRP A 42 -1.528 0.962 6.429 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.543 0.909 7.790 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.335 2.077 6.067 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.300 1.936 8.296 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.798 2.670 7.253 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.700 2.629 4.848 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.615 3.797 7.252 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.512 3.750 4.839 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.959 4.325 6.036 1.00 0.30 C ATOM 0 H TRP A 42 1.558 -0.069 6.337 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.889 -1.533 6.929 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.041 0.593 4.966 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.531 -0.298 4.726 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -1.033 0.166 8.385 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.464 2.122 9.285 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.357 2.192 3.922 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.964 4.238 8.174 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.805 4.188 3.896 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.588 5.202 5.999 1.00 0.30 H new ATOM 625 N LYS A 43 -1.056 -2.943 4.752 1.00 0.08 N ATOM 626 CA LYS A 43 -0.953 -4.034 3.801 1.00 0.09 C ATOM 627 C LYS A 43 -1.649 -3.628 2.523 1.00 0.08 C ATOM 628 O LYS A 43 -2.822 -3.268 2.539 1.00 0.08 O ATOM 629 CB LYS A 43 -1.563 -5.317 4.368 1.00 0.11 C ATOM 630 CG LYS A 43 -0.985 -6.584 3.764 1.00 0.16 C ATOM 631 CD LYS A 43 -1.541 -7.817 4.486 1.00 0.20 C ATOM 632 CE LYS A 43 -1.198 -9.145 3.807 1.00 0.25 C ATOM 633 NZ LYS A 43 -2.081 -10.231 4.295 1.00 1.07 N ATOM 0 H LYS A 43 -2.003 -2.749 5.078 1.00 0.08 H new ATOM 0 HA LYS A 43 0.098 -4.239 3.597 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.410 -5.336 5.447 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.640 -5.303 4.199 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.230 -6.634 2.703 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.102 -6.569 3.840 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.156 -7.832 5.506 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.625 -7.726 4.556 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.302 -9.044 2.727 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -0.157 -9.401 4.004 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 -1.830 -11.122 3.821 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 -1.962 -10.340 5.322 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 -3.072 -9.994 4.085 1.00 1.07 H new ATOM 643 N VAL A 44 -0.915 -3.647 1.430 1.00 0.11 N ATOM 644 CA VAL A 44 -1.444 -3.202 0.157 1.00 0.12 C ATOM 645 C VAL A 44 -1.228 -4.253 -0.920 1.00 0.13 C ATOM 646 O VAL A 44 -0.416 -5.167 -0.765 1.00 0.20 O ATOM 647 CB VAL A 44 -0.802 -1.873 -0.296 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.181 -0.741 0.647 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.711 -2.010 -0.381 1.00 0.13 C ATOM 0 H VAL A 44 0.053 -3.967 1.397 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.513 -3.043 0.299 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.183 -1.634 -1.289 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -0.717 0.185 0.308 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.264 -0.622 0.656 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -0.833 -0.974 1.653 1.00 0.16 H new ATOM 0 HG21 VAL A 44 1.145 -1.063 -0.702 1.00 0.13 H new ATOM 0 HG22 VAL A 44 1.108 -2.277 0.598 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.966 -2.788 -1.101 1.00 0.13 H new ATOM 659 N GLU A 45 -1.977 -4.115 -1.995 1.00 0.16 N ATOM 660 CA GLU A 45 -1.870 -4.996 -3.142 1.00 0.17 C ATOM 661 C GLU A 45 -1.558 -4.176 -4.385 1.00 0.17 C ATOM 662 O GLU A 45 -2.372 -3.360 -4.826 1.00 0.18 O ATOM 663 CB GLU A 45 -3.167 -5.777 -3.335 1.00 0.24 C ATOM 664 CG GLU A 45 -3.173 -6.641 -4.584 1.00 0.36 C ATOM 665 CD GLU A 45 -4.570 -7.088 -4.961 1.00 0.54 C ATOM 666 OE1 GLU A 45 -5.395 -6.217 -5.302 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.848 -8.305 -4.920 1.00 0.63 O ATOM 0 H GLU A 45 -2.681 -3.385 -2.099 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.063 -5.709 -2.971 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.334 -6.410 -2.464 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -4.000 -5.076 -3.384 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.735 -6.083 -5.412 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.544 -7.516 -4.422 1.00 0.36 H new ATOM 672 N VAL A 46 -0.371 -4.375 -4.929 1.00 0.20 N ATOM 673 CA VAL A 46 0.049 -3.657 -6.117 1.00 0.23 C ATOM 674 C VAL A 46 0.157 -4.629 -7.282 1.00 0.32 C ATOM 675 O VAL A 46 1.040 -5.480 -7.289 1.00 0.39 O ATOM 676 CB VAL A 46 1.406 -2.961 -5.907 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.561 -1.781 -6.842 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.568 -2.515 -4.466 1.00 0.25 C ATOM 0 H VAL A 46 0.321 -5.030 -4.565 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.696 -2.890 -6.330 1.00 0.23 H new ATOM 0 HB VAL A 46 2.189 -3.685 -6.135 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.528 -1.307 -6.673 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.501 -2.125 -7.875 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.766 -1.060 -6.653 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.534 -2.026 -4.343 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.772 -1.815 -4.210 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.514 -3.383 -3.808 1.00 0.25 H new ATOM 688 N ASN A 47 -0.758 -4.485 -8.243 1.00 0.46 N ATOM 689 CA ASN A 47 -0.934 -5.399 -9.393 1.00 0.62 C ATOM 690 C ASN A 47 -1.233 -6.846 -8.962 1.00 0.56 C ATOM 691 O ASN A 47 -2.305 -7.373 -9.254 1.00 0.64 O ATOM 692 CB ASN A 47 0.227 -5.334 -10.430 1.00 0.79 C ATOM 693 CG ASN A 47 1.567 -5.928 -10.000 1.00 0.78 C ATOM 694 OD1 ASN A 47 1.767 -7.145 -10.050 1.00 1.07 O ATOM 695 ND2 ASN A 47 2.518 -5.076 -9.644 1.00 0.84 N ATOM 0 H ASN A 47 -1.420 -3.709 -8.250 1.00 0.46 H new ATOM 0 HA ASN A 47 -1.819 -5.028 -9.910 1.00 0.62 H new ATOM 0 HB2 ASN A 47 -0.097 -5.847 -11.336 1.00 0.79 H new ATOM 0 HB3 ASN A 47 0.388 -4.289 -10.695 1.00 0.79 H new ATOM 0 HD21 ASN A 47 3.447 -5.421 -9.402 1.00 0.84 H new ATOM 0 HD22 ASN A 47 2.321 -4.076 -9.613 1.00 0.84 H new ATOM 701 N ASP A 48 -0.294 -7.471 -8.278 1.00 0.53 N ATOM 702 CA ASP A 48 -0.456 -8.830 -7.767 1.00 0.55 C ATOM 703 C ASP A 48 0.432 -9.022 -6.536 1.00 0.54 C ATOM 704 O ASP A 48 0.352 -10.024 -5.821 1.00 0.72 O ATOM 705 CB ASP A 48 -0.093 -9.847 -8.856 1.00 0.68 C ATOM 706 CG ASP A 48 -0.047 -11.275 -8.348 1.00 1.24 C ATOM 707 OD1 ASP A 48 -1.119 -11.872 -8.131 1.00 1.63 O ATOM 708 OD2 ASP A 48 1.073 -11.806 -8.165 1.00 2.13 O ATOM 0 H ASP A 48 0.610 -7.053 -8.057 1.00 0.53 H new ATOM 0 HA ASP A 48 -1.496 -8.989 -7.481 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -0.821 -9.779 -9.665 1.00 0.68 H new ATOM 0 HB3 ASP A 48 0.878 -9.587 -9.278 1.00 0.68 H new ATOM 712 N ARG A 49 1.256 -8.020 -6.282 1.00 0.43 N ATOM 713 CA ARG A 49 2.235 -8.062 -5.212 1.00 0.48 C ATOM 714 C ARG A 49 1.651 -7.446 -3.951 1.00 0.34 C ATOM 715 O ARG A 49 1.578 -6.221 -3.822 1.00 0.31 O ATOM 716 CB ARG A 49 3.504 -7.315 -5.649 1.00 0.65 C ATOM 717 CG ARG A 49 4.621 -7.306 -4.613 1.00 1.12 C ATOM 718 CD ARG A 49 5.959 -6.885 -5.222 1.00 1.33 C ATOM 719 NE ARG A 49 5.938 -5.520 -5.771 1.00 1.21 N ATOM 720 CZ ARG A 49 6.264 -5.224 -7.029 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.654 -6.180 -7.862 1.00 1.54 N ATOM 722 NH2 ARG A 49 6.201 -3.969 -7.455 1.00 1.51 N ATOM 0 H ARG A 49 1.264 -7.151 -6.815 1.00 0.43 H new ATOM 0 HA ARG A 49 2.497 -9.098 -4.996 1.00 0.48 H new ATOM 0 HB2 ARG A 49 3.880 -7.769 -6.566 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.240 -6.285 -5.888 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.360 -6.624 -3.803 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.718 -8.299 -4.175 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.736 -6.952 -4.460 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.228 -7.585 -6.013 1.00 1.33 H new ATOM 0 HE ARG A 49 5.658 -4.757 -5.154 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.705 -7.147 -7.541 1.00 1.54 H new ATOM 0 HH12 ARG A 49 6.902 -5.948 -8.824 1.00 1.54 H new ATOM 0 HH21 ARG A 49 5.903 -3.229 -6.819 1.00 1.51 H new ATOM 0 HH22 ARG A 49 6.451 -3.744 -8.418 1.00 1.51 H new ATOM 733 N GLN A 50 1.196 -8.297 -3.049 1.00 0.32 N ATOM 734 CA GLN A 50 0.632 -7.842 -1.792 1.00 0.28 C ATOM 735 C GLN A 50 1.664 -7.961 -0.682 1.00 0.29 C ATOM 736 O GLN A 50 2.536 -8.830 -0.722 1.00 0.61 O ATOM 737 CB GLN A 50 -0.659 -8.612 -1.457 1.00 0.45 C ATOM 738 CG GLN A 50 -0.543 -10.124 -1.580 1.00 0.79 C ATOM 739 CD GLN A 50 -0.228 -10.818 -0.264 1.00 1.58 C ATOM 740 OE1 GLN A 50 0.932 -11.031 0.084 1.00 2.23 O ATOM 741 NE2 GLN A 50 -1.267 -11.179 0.475 1.00 1.90 N ATOM 0 H GLN A 50 1.206 -9.310 -3.165 1.00 0.32 H new ATOM 0 HA GLN A 50 0.362 -6.790 -1.888 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.960 -8.365 -0.439 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.455 -8.267 -2.117 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.478 -10.521 -1.976 1.00 0.79 H new ATOM 0 HG3 GLN A 50 0.237 -10.363 -2.303 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -2.215 -10.985 0.152 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -1.119 -11.651 1.367 1.00 1.90 H new ATOM 748 N GLY A 51 1.579 -7.057 0.277 1.00 0.16 N ATOM 749 CA GLY A 51 2.540 -7.010 1.356 1.00 0.14 C ATOM 750 C GLY A 51 2.400 -5.731 2.154 1.00 0.13 C ATOM 751 O GLY A 51 1.346 -5.097 2.124 1.00 0.18 O ATOM 0 H GLY A 51 0.851 -6.345 0.328 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.398 -7.869 2.012 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.550 -7.081 0.952 1.00 0.14 H new ATOM 755 N PHE A 52 3.455 -5.331 2.843 1.00 0.09 N ATOM 756 CA PHE A 52 3.393 -4.173 3.717 1.00 0.09 C ATOM 757 C PHE A 52 4.106 -2.957 3.131 1.00 0.10 C ATOM 758 O PHE A 52 5.063 -3.075 2.351 1.00 0.13 O ATOM 759 CB PHE A 52 3.984 -4.510 5.091 1.00 0.11 C ATOM 760 CG PHE A 52 3.130 -5.448 5.900 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.061 -4.974 6.643 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.402 -6.807 5.915 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.281 -5.841 7.386 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.625 -7.676 6.654 1.00 0.34 C ATOM 765 CZ PHE A 52 1.544 -7.170 7.397 1.00 0.30 C ATOM 0 H PHE A 52 4.365 -5.791 2.814 1.00 0.09 H new ATOM 0 HA PHE A 52 2.340 -3.913 3.822 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.969 -4.956 4.954 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.127 -3.587 5.652 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.835 -3.918 6.642 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.233 -7.191 5.341 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.454 -5.455 7.963 1.00 0.32 H new ATOM 0 HE2 PHE A 52 2.845 -8.733 6.661 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.924 -7.839 7.975 1.00 0.30 H new ATOM 774 N VAL A 53 3.585 -1.792 3.504 1.00 0.09 N ATOM 775 CA VAL A 53 4.193 -0.500 3.206 1.00 0.10 C ATOM 776 C VAL A 53 4.028 0.428 4.407 1.00 0.09 C ATOM 777 O VAL A 53 3.163 0.199 5.257 1.00 0.12 O ATOM 778 CB VAL A 53 3.552 0.183 1.977 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.837 -0.600 0.712 1.00 0.14 C ATOM 780 CG2 VAL A 53 2.053 0.355 2.170 1.00 0.13 C ATOM 0 H VAL A 53 2.714 -1.718 4.030 1.00 0.09 H new ATOM 0 HA VAL A 53 5.245 -0.684 2.987 1.00 0.10 H new ATOM 0 HB VAL A 53 3.999 1.172 1.875 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.375 -0.098 -0.138 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.914 -0.660 0.556 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.427 -1.606 0.806 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.626 0.838 1.291 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.590 -0.622 2.308 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.868 0.972 3.049 1.00 0.13 H new ATOM 790 N PRO A 54 4.858 1.473 4.520 1.00 0.11 N ATOM 791 CA PRO A 54 4.690 2.482 5.564 1.00 0.11 C ATOM 792 C PRO A 54 3.375 3.241 5.400 1.00 0.12 C ATOM 793 O PRO A 54 3.060 3.734 4.312 1.00 0.12 O ATOM 794 CB PRO A 54 5.886 3.418 5.375 1.00 0.12 C ATOM 795 CG PRO A 54 6.355 3.178 3.980 1.00 0.28 C ATOM 796 CD PRO A 54 6.024 1.745 3.666 1.00 0.18 C ATOM 0 HA PRO A 54 4.653 2.041 6.560 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.598 4.459 5.520 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.673 3.202 6.098 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.861 3.854 3.282 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.427 3.358 3.893 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.790 1.608 2.610 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.856 1.080 3.897 1.00 0.18 H new ATOM 801 N ALA A 55 2.613 3.333 6.484 1.00 0.13 N ATOM 802 CA ALA A 55 1.303 3.982 6.464 1.00 0.16 C ATOM 803 C ALA A 55 1.391 5.441 6.022 1.00 0.17 C ATOM 804 O ALA A 55 0.407 6.022 5.568 1.00 0.30 O ATOM 805 CB ALA A 55 0.666 3.895 7.841 1.00 0.20 C ATOM 0 H ALA A 55 2.881 2.964 7.396 1.00 0.13 H new ATOM 0 HA ALA A 55 0.685 3.457 5.735 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.310 4.380 7.822 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.546 2.848 8.121 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.305 4.394 8.570 1.00 0.20 H new ATOM 811 N ALA A 56 2.578 6.023 6.145 1.00 0.12 N ATOM 812 CA ALA A 56 2.780 7.430 5.831 1.00 0.13 C ATOM 813 C ALA A 56 3.249 7.629 4.389 1.00 0.14 C ATOM 814 O ALA A 56 3.566 8.745 3.981 1.00 0.27 O ATOM 815 CB ALA A 56 3.784 8.030 6.800 1.00 0.14 C ATOM 0 H ALA A 56 3.418 5.539 6.462 1.00 0.12 H new ATOM 0 HA ALA A 56 1.822 7.940 5.934 1.00 0.13 H new ATOM 0 HB1 ALA A 56 3.934 9.083 6.563 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.407 7.937 7.818 1.00 0.14 H new ATOM 0 HB3 ALA A 56 4.733 7.501 6.715 1.00 0.14 H new ATOM 821 N TYR A 57 3.300 6.550 3.619 1.00 0.10 N ATOM 822 CA TYR A 57 3.721 6.642 2.221 1.00 0.11 C ATOM 823 C TYR A 57 2.531 6.526 1.285 1.00 0.11 C ATOM 824 O TYR A 57 2.600 6.924 0.120 1.00 0.16 O ATOM 825 CB TYR A 57 4.766 5.577 1.873 1.00 0.12 C ATOM 826 CG TYR A 57 6.197 6.046 2.026 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.593 6.834 3.101 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.153 5.703 1.080 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.901 7.262 3.229 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.461 6.125 1.200 1.00 0.26 C ATOM 831 CZ TYR A 57 8.831 6.902 2.276 1.00 0.31 C ATOM 832 OH TYR A 57 10.136 7.323 2.398 1.00 0.39 O ATOM 0 H TYR A 57 3.059 5.609 3.931 1.00 0.10 H new ATOM 0 HA TYR A 57 4.179 7.622 2.089 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.609 4.707 2.511 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.609 5.251 0.845 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.866 7.116 3.848 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.868 5.095 0.234 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.193 7.874 4.070 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.191 5.848 0.454 1.00 0.26 H new ATOM 0 HH TYR A 57 10.662 6.982 1.645 1.00 0.39 H new ATOM 841 N VAL A 58 1.448 5.973 1.790 1.00 0.10 N ATOM 842 CA VAL A 58 0.226 5.871 1.020 1.00 0.09 C ATOM 843 C VAL A 58 -0.849 6.755 1.635 1.00 0.12 C ATOM 844 O VAL A 58 -0.820 7.039 2.834 1.00 0.18 O ATOM 845 CB VAL A 58 -0.269 4.412 0.931 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.752 3.554 0.197 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.546 3.841 2.315 1.00 0.18 C ATOM 0 H VAL A 58 1.389 5.587 2.732 1.00 0.10 H new ATOM 0 HA VAL A 58 0.438 6.210 0.006 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.204 4.404 0.371 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.391 2.527 0.141 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.897 3.943 -0.811 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.700 3.577 0.735 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.893 2.812 2.221 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.369 3.863 2.907 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.312 4.439 2.809 1.00 0.18 H new ATOM 857 N LYS A 59 -1.774 7.214 0.813 1.00 0.10 N ATOM 858 CA LYS A 59 -2.835 8.093 1.277 1.00 0.14 C ATOM 859 C LYS A 59 -4.195 7.467 1.047 1.00 0.13 C ATOM 860 O LYS A 59 -4.421 6.796 0.038 1.00 0.13 O ATOM 861 CB LYS A 59 -2.766 9.443 0.557 1.00 0.20 C ATOM 862 CG LYS A 59 -3.966 10.345 0.814 1.00 0.26 C ATOM 863 CD LYS A 59 -3.922 11.595 -0.047 1.00 0.72 C ATOM 864 CE LYS A 59 -5.225 12.379 0.032 1.00 0.75 C ATOM 865 NZ LYS A 59 -5.572 12.754 1.427 1.00 1.40 N ATOM 0 H LYS A 59 -1.813 6.993 -0.182 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.695 8.248 2.347 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.860 9.963 0.869 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.680 9.267 -0.515 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.885 9.795 0.611 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.990 10.628 1.866 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.096 12.229 0.274 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.727 11.317 -1.083 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -5.141 13.281 -0.575 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -6.032 11.782 -0.393 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -6.378 13.411 1.420 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -5.827 11.900 1.963 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -4.754 13.214 1.877 1.00 1.40 H new ATOM 875 N LYS A 60 -5.096 7.687 1.988 1.00 0.19 N ATOM 876 CA LYS A 60 -6.482 7.295 1.813 1.00 0.26 C ATOM 877 C LYS A 60 -7.093 8.098 0.679 1.00 0.30 C ATOM 878 O LYS A 60 -7.043 9.325 0.688 1.00 0.43 O ATOM 879 CB LYS A 60 -7.308 7.548 3.084 1.00 0.37 C ATOM 880 CG LYS A 60 -6.973 6.654 4.270 1.00 0.58 C ATOM 881 CD LYS A 60 -7.396 5.204 4.045 1.00 0.38 C ATOM 882 CE LYS A 60 -8.843 5.083 3.553 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.831 5.555 4.563 1.00 1.32 N ATOM 0 H LYS A 60 -4.892 8.135 2.881 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.499 6.228 1.591 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.172 8.587 3.384 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.363 7.422 2.842 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.900 6.691 4.458 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.466 7.039 5.162 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.729 4.743 3.317 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -7.285 4.648 4.976 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.961 5.661 2.636 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -9.053 4.043 3.303 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.731 5.052 4.429 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -9.468 5.366 5.519 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.985 6.577 4.447 1.00 1.32 H new ATOM 893 N LEU A 61 -7.660 7.415 -0.296 1.00 0.26 N ATOM 894 CA LEU A 61 -8.398 8.091 -1.351 1.00 0.31 C ATOM 895 C LEU A 61 -9.830 8.362 -0.894 1.00 0.43 C ATOM 896 O LEU A 61 -10.736 8.567 -1.700 1.00 0.60 O ATOM 897 CB LEU A 61 -8.377 7.255 -2.629 1.00 0.29 C ATOM 898 CG LEU A 61 -7.046 7.257 -3.395 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.981 6.052 -4.315 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.899 8.538 -4.205 1.00 0.35 C ATOM 0 H LEU A 61 -7.626 6.399 -0.382 1.00 0.26 H new ATOM 0 HA LEU A 61 -7.921 9.047 -1.566 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.628 6.226 -2.374 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.160 7.619 -3.294 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.228 7.205 -2.676 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -6.035 6.058 -4.856 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -7.055 5.139 -3.724 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.806 6.092 -5.026 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.950 8.522 -4.741 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.719 8.613 -4.920 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -6.923 9.397 -3.535 1.00 0.35 H new ATOM 911 N ASP A 62 -10.006 8.382 0.417 1.00 0.49 N ATOM 912 CA ASP A 62 -11.283 8.679 1.034 1.00 0.64 C ATOM 913 C ASP A 62 -11.080 9.726 2.112 1.00 0.71 C ATOM 914 O ASP A 62 -11.398 10.905 1.872 1.00 1.41 O ATOM 915 CB ASP A 62 -11.900 7.421 1.645 1.00 0.72 C ATOM 916 CG ASP A 62 -13.192 7.721 2.378 1.00 0.92 C ATOM 917 OD1 ASP A 62 -14.244 7.868 1.715 1.00 1.00 O ATOM 918 OD2 ASP A 62 -13.162 7.820 3.620 1.00 1.11 O ATOM 919 OXT ASP A 62 -10.548 9.374 3.183 1.00 1.24 O ATOM 0 H ASP A 62 -9.260 8.191 1.086 1.00 0.49 H new ATOM 0 HA ASP A 62 -11.964 9.055 0.271 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -12.091 6.692 0.858 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -11.189 6.967 2.335 1.00 0.72 H new TER 923 ASP A 62