USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 420 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 GLN : amide:sc= -0.0232 K(o=1.5,f=0.5) USER MOD Set 1.2: A 24 THR OG1 : rot 101:sc= 1.48 USER MOD Single : A 1 MET CE :methyl 161:sc= -0.0904 (180deg=-0.523) USER MOD Single : A 1 MET N :NH3+ 130:sc= 0.0681 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 133:sc= 1.04 (180deg=-0.141) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -128:sc= -1.62! USER MOD Single : A 18 LYS NZ :NH3+ 141:sc= -1.12! (180deg=-4.84!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.122 USER MOD Single : A 25 MET CE :methyl -172:sc= -0.0333 (180deg=-0.106) USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.0668 (180deg=-0.415) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= 1.25 (180deg=1.04) USER MOD Single : A 32 THR OG1 : rot 176:sc= -2.16! USER MOD Single : A 35 ASN : amide:sc= -1.49! C(o=-1.5!,f=-5.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -44:sc= 0.1 USER MOD Single : A 38 ASN : amide:sc= 0.52 K(o=0.52,f=-12!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.34 K(o=-1.3,f=-5.6!) USER MOD Single : A 50 GLN : amide:sc= 0.901 K(o=0.9,f=-0.91) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 156:sc= 1.18 (180deg=0.656) USER MOD Single : A 60 LYS NZ :NH3+ -142:sc= -1.77! (180deg=-3.29!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.226 -11.335 -2.119 1.00 6.61 N ATOM 2 CA MET A 1 10.769 -9.967 -2.275 1.00 6.45 C ATOM 3 C MET A 1 10.513 -9.163 -0.992 1.00 5.72 C ATOM 4 O MET A 1 9.523 -9.413 -0.304 1.00 6.03 O ATOM 5 CB MET A 1 10.115 -9.272 -3.477 1.00 7.39 C ATOM 6 CG MET A 1 10.666 -7.880 -3.753 1.00 7.93 C ATOM 7 SD MET A 1 12.419 -7.899 -4.177 1.00 8.97 S ATOM 8 CE MET A 1 12.390 -8.814 -5.716 1.00 9.50 C ATOM 0 H1 MET A 1 9.633 -11.569 -2.941 1.00 6.61 H new ATOM 0 H2 MET A 1 11.011 -12.015 -2.054 1.00 6.61 H new ATOM 0 H3 MET A 1 9.653 -11.384 -1.253 1.00 6.61 H new ATOM 0 HA MET A 1 11.843 -10.025 -2.452 1.00 6.45 H new ATOM 0 HB2 MET A 1 10.255 -9.891 -4.363 1.00 7.39 H new ATOM 0 HB3 MET A 1 9.041 -9.200 -3.304 1.00 7.39 H new ATOM 0 HG2 MET A 1 10.104 -7.426 -4.569 1.00 7.93 H new ATOM 0 HG3 MET A 1 10.515 -7.253 -2.874 1.00 7.93 H new ATOM 0 HE1 MET A 1 13.311 -8.627 -6.268 1.00 9.50 H new ATOM 0 HE2 MET A 1 12.303 -9.880 -5.504 1.00 9.50 H new ATOM 0 HE3 MET A 1 11.537 -8.493 -6.314 1.00 9.50 H new ATOM 18 N ASP A 2 11.395 -8.208 -0.663 1.00 5.02 N ATOM 19 CA ASP A 2 11.251 -7.411 0.548 1.00 4.47 C ATOM 20 C ASP A 2 12.160 -6.187 0.465 1.00 3.57 C ATOM 21 O ASP A 2 13.359 -6.266 0.734 1.00 3.73 O ATOM 22 CB ASP A 2 11.568 -8.248 1.805 1.00 5.07 C ATOM 23 CG ASP A 2 12.929 -8.929 1.763 1.00 5.46 C ATOM 24 OD1 ASP A 2 13.110 -9.872 0.963 1.00 5.85 O ATOM 25 OD2 ASP A 2 13.839 -8.503 2.509 1.00 5.73 O ATOM 0 H ASP A 2 12.214 -7.974 -1.224 1.00 5.02 H new ATOM 0 HA ASP A 2 10.216 -7.080 0.630 1.00 4.47 H new ATOM 0 HB2 ASP A 2 11.523 -7.602 2.681 1.00 5.07 H new ATOM 0 HB3 ASP A 2 10.796 -9.007 1.929 1.00 5.07 H new ATOM 29 N GLU A 3 11.603 -5.054 0.059 1.00 3.15 N ATOM 30 CA GLU A 3 12.393 -3.851 -0.129 1.00 2.82 C ATOM 31 C GLU A 3 11.539 -2.618 0.197 1.00 2.56 C ATOM 32 O GLU A 3 10.423 -2.487 -0.301 1.00 2.98 O ATOM 33 CB GLU A 3 12.898 -3.771 -1.578 1.00 3.39 C ATOM 34 CG GLU A 3 14.332 -3.285 -1.694 1.00 3.90 C ATOM 35 CD GLU A 3 14.595 -2.068 -0.842 1.00 4.43 C ATOM 36 OE1 GLU A 3 14.360 -0.943 -1.316 1.00 4.85 O ATOM 37 OE2 GLU A 3 15.011 -2.237 0.326 1.00 4.86 O ATOM 0 H GLU A 3 10.610 -4.946 -0.145 1.00 3.15 H new ATOM 0 HA GLU A 3 13.253 -3.881 0.540 1.00 2.82 H new ATOM 0 HB2 GLU A 3 12.819 -4.756 -2.037 1.00 3.39 H new ATOM 0 HB3 GLU A 3 12.249 -3.103 -2.144 1.00 3.39 H new ATOM 0 HG2 GLU A 3 15.010 -4.086 -1.398 1.00 3.90 H new ATOM 0 HG3 GLU A 3 14.551 -3.051 -2.736 1.00 3.90 H new ATOM 42 N THR A 4 12.048 -1.713 1.031 1.00 2.30 N ATOM 43 CA THR A 4 11.288 -0.536 1.428 1.00 2.03 C ATOM 44 C THR A 4 12.143 0.735 1.288 1.00 2.04 C ATOM 45 O THR A 4 11.983 1.699 2.036 1.00 2.25 O ATOM 46 CB THR A 4 10.793 -0.697 2.886 1.00 2.19 C ATOM 47 OG1 THR A 4 10.388 -2.054 3.104 1.00 2.73 O ATOM 48 CG2 THR A 4 9.619 0.222 3.199 1.00 2.37 C ATOM 0 H THR A 4 12.980 -1.774 1.442 1.00 2.30 H new ATOM 0 HA THR A 4 10.425 -0.438 0.770 1.00 2.03 H new ATOM 0 HB THR A 4 11.619 -0.427 3.544 1.00 2.19 H new ATOM 0 HG1 THR A 4 10.076 -2.158 4.027 1.00 2.73 H new ATOM 0 HG21 THR A 4 9.306 0.074 4.233 1.00 2.37 H new ATOM 0 HG22 THR A 4 9.921 1.260 3.057 1.00 2.37 H new ATOM 0 HG23 THR A 4 8.788 -0.009 2.532 1.00 2.37 H new ATOM 56 N GLY A 5 13.039 0.738 0.304 1.00 2.08 N ATOM 57 CA GLY A 5 13.897 1.889 0.079 1.00 2.26 C ATOM 58 C GLY A 5 13.524 2.650 -1.177 1.00 1.65 C ATOM 59 O GLY A 5 14.387 3.188 -1.875 1.00 1.89 O ATOM 0 H GLY A 5 13.186 -0.037 -0.342 1.00 2.08 H new ATOM 0 HA2 GLY A 5 13.836 2.558 0.938 1.00 2.26 H new ATOM 0 HA3 GLY A 5 14.933 1.558 0.006 1.00 2.26 H new ATOM 63 N LYS A 6 12.234 2.691 -1.463 1.00 1.20 N ATOM 64 CA LYS A 6 11.711 3.405 -2.617 1.00 0.93 C ATOM 65 C LYS A 6 10.823 4.536 -2.126 1.00 0.84 C ATOM 66 O LYS A 6 10.922 4.951 -0.973 1.00 1.37 O ATOM 67 CB LYS A 6 10.888 2.455 -3.520 1.00 1.17 C ATOM 68 CG LYS A 6 11.670 1.357 -4.252 1.00 1.47 C ATOM 69 CD LYS A 6 10.739 0.288 -4.819 1.00 1.53 C ATOM 70 CE LYS A 6 9.572 0.879 -5.602 1.00 2.09 C ATOM 71 NZ LYS A 6 10.013 1.761 -6.713 1.00 2.44 N ATOM 0 H LYS A 6 11.518 2.230 -0.901 1.00 1.20 H new ATOM 0 HA LYS A 6 12.541 3.801 -3.202 1.00 0.93 H new ATOM 0 HB2 LYS A 6 10.124 1.978 -2.906 1.00 1.17 H new ATOM 0 HB3 LYS A 6 10.368 3.058 -4.265 1.00 1.17 H new ATOM 0 HG2 LYS A 6 12.251 1.801 -5.061 1.00 1.47 H new ATOM 0 HG3 LYS A 6 12.380 0.895 -3.565 1.00 1.47 H new ATOM 0 HD2 LYS A 6 11.308 -0.376 -5.469 1.00 1.53 H new ATOM 0 HD3 LYS A 6 10.352 -0.321 -4.002 1.00 1.53 H new ATOM 0 HE2 LYS A 6 8.964 0.069 -6.006 1.00 2.09 H new ATOM 0 HE3 LYS A 6 8.936 1.447 -4.924 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 9.489 1.518 -7.578 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 9.827 2.753 -6.463 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 11.032 1.630 -6.877 1.00 2.44 H new ATOM 81 N GLU A 7 9.982 5.048 -3.006 1.00 0.56 N ATOM 82 CA GLU A 7 8.970 6.014 -2.597 1.00 0.49 C ATOM 83 C GLU A 7 7.999 5.344 -1.637 1.00 0.37 C ATOM 84 O GLU A 7 7.450 4.278 -1.924 1.00 0.49 O ATOM 85 CB GLU A 7 8.223 6.646 -3.793 1.00 0.62 C ATOM 86 CG GLU A 7 7.550 5.674 -4.755 1.00 1.05 C ATOM 87 CD GLU A 7 8.527 5.062 -5.741 1.00 1.82 C ATOM 88 OE1 GLU A 7 9.238 4.108 -5.381 1.00 2.52 O ATOM 89 OE2 GLU A 7 8.608 5.563 -6.883 1.00 2.28 O ATOM 0 H GLU A 7 9.976 4.816 -3.999 1.00 0.56 H new ATOM 0 HA GLU A 7 9.477 6.838 -2.095 1.00 0.49 H new ATOM 0 HB2 GLU A 7 7.463 7.324 -3.403 1.00 0.62 H new ATOM 0 HB3 GLU A 7 8.931 7.252 -4.358 1.00 0.62 H new ATOM 0 HG2 GLU A 7 7.068 4.879 -4.185 1.00 1.05 H new ATOM 0 HG3 GLU A 7 6.765 6.195 -5.303 1.00 1.05 H new ATOM 94 N LEU A 8 7.819 5.952 -0.480 1.00 0.29 N ATOM 95 CA LEU A 8 7.055 5.330 0.582 1.00 0.21 C ATOM 96 C LEU A 8 5.741 6.035 0.825 1.00 0.19 C ATOM 97 O LEU A 8 5.562 7.211 0.492 1.00 0.25 O ATOM 98 CB LEU A 8 7.869 5.296 1.871 1.00 0.23 C ATOM 99 CG LEU A 8 9.163 4.498 1.780 1.00 0.28 C ATOM 100 CD1 LEU A 8 9.951 4.575 3.081 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.867 3.053 1.416 1.00 0.28 C ATOM 0 H LEU A 8 8.191 6.874 -0.253 1.00 0.29 H new ATOM 0 HA LEU A 8 6.832 4.312 0.264 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.108 6.319 2.162 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.252 4.874 2.664 1.00 0.23 H new ATOM 0 HG LEU A 8 9.777 4.937 0.994 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.869 3.996 2.985 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.199 5.615 3.295 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.350 4.170 3.895 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.801 2.495 1.354 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.228 2.609 2.180 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.359 3.017 0.452 1.00 0.28 H new ATOM 112 N VAL A 9 4.838 5.299 1.428 1.00 0.14 N ATOM 113 CA VAL A 9 3.510 5.794 1.745 1.00 0.13 C ATOM 114 C VAL A 9 3.116 5.412 3.162 1.00 0.12 C ATOM 115 O VAL A 9 3.657 4.465 3.737 1.00 0.14 O ATOM 116 CB VAL A 9 2.437 5.252 0.781 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.518 5.949 -0.562 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.566 3.745 0.614 1.00 0.18 C ATOM 0 H VAL A 9 5.000 4.334 1.716 1.00 0.14 H new ATOM 0 HA VAL A 9 3.557 6.878 1.643 1.00 0.13 H new ATOM 0 HB VAL A 9 1.459 5.461 1.215 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.751 5.550 -1.226 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.360 7.019 -0.427 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.501 5.780 -1.001 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.797 3.388 -0.071 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.550 3.507 0.211 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.443 3.260 1.582 1.00 0.18 H new ATOM 128 N LEU A 10 2.176 6.150 3.710 1.00 0.13 N ATOM 129 CA LEU A 10 1.643 5.858 5.023 1.00 0.14 C ATOM 130 C LEU A 10 0.254 5.272 4.883 1.00 0.12 C ATOM 131 O LEU A 10 -0.574 5.809 4.147 1.00 0.14 O ATOM 132 CB LEU A 10 1.565 7.129 5.866 1.00 0.19 C ATOM 133 CG LEU A 10 0.914 6.952 7.237 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.883 6.306 8.215 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.409 8.284 7.759 1.00 0.59 C ATOM 0 H LEU A 10 1.761 6.966 3.261 1.00 0.13 H new ATOM 0 HA LEU A 10 2.304 5.145 5.516 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.574 7.517 6.006 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.008 7.883 5.310 1.00 0.19 H new ATOM 0 HG LEU A 10 0.058 6.285 7.132 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.398 6.190 9.184 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.181 5.327 7.839 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.765 6.937 8.324 1.00 0.57 H new ATOM 0 HD21 LEU A 10 -0.052 8.141 8.736 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.244 8.979 7.850 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.328 8.690 7.066 1.00 0.59 H new ATOM 146 N ALA A 11 0.004 4.171 5.562 1.00 0.13 N ATOM 147 CA ALA A 11 -1.329 3.607 5.601 1.00 0.13 C ATOM 148 C ALA A 11 -2.204 4.401 6.568 1.00 0.12 C ATOM 149 O ALA A 11 -2.026 4.322 7.785 1.00 0.15 O ATOM 150 CB ALA A 11 -1.269 2.144 6.012 1.00 0.16 C ATOM 0 H ALA A 11 0.703 3.651 6.092 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.769 3.667 4.605 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.278 1.732 6.038 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.668 1.588 5.292 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.818 2.062 7.001 1.00 0.16 H new ATOM 156 N LEU A 12 -3.122 5.194 6.024 1.00 0.12 N ATOM 157 CA LEU A 12 -4.000 6.028 6.838 1.00 0.14 C ATOM 158 C LEU A 12 -5.004 5.197 7.622 1.00 0.15 C ATOM 159 O LEU A 12 -5.271 5.477 8.788 1.00 0.21 O ATOM 160 CB LEU A 12 -4.758 7.035 5.968 1.00 0.17 C ATOM 161 CG LEU A 12 -3.957 8.264 5.531 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.849 7.883 4.574 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.872 9.301 4.896 1.00 0.56 C ATOM 0 H LEU A 12 -3.278 5.277 5.019 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.361 6.560 7.543 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.116 6.521 5.076 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.638 7.373 6.516 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.501 8.698 6.420 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.298 8.777 4.281 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.172 7.182 5.062 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.278 7.415 3.688 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.284 10.167 4.592 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.360 8.869 4.023 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.627 9.611 5.618 1.00 0.56 H new ATOM 174 N TYR A 13 -5.561 4.180 6.985 1.00 0.13 N ATOM 175 CA TYR A 13 -6.621 3.396 7.602 1.00 0.14 C ATOM 176 C TYR A 13 -6.241 1.923 7.635 1.00 0.16 C ATOM 177 O TYR A 13 -5.293 1.500 6.974 1.00 0.20 O ATOM 178 CB TYR A 13 -7.943 3.572 6.841 1.00 0.15 C ATOM 179 CG TYR A 13 -8.227 4.995 6.412 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.700 5.941 7.313 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.024 5.387 5.098 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.964 7.237 6.908 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.282 6.677 4.687 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.748 7.600 5.595 1.00 0.20 C ATOM 185 OH TYR A 13 -9.015 8.890 5.184 1.00 0.25 O ATOM 0 H TYR A 13 -5.300 3.878 6.046 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.754 3.754 8.623 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -7.928 2.934 5.957 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.761 3.224 7.472 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.864 5.661 8.343 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.656 4.667 4.382 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.338 7.961 7.617 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.119 6.962 3.658 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.807 8.979 4.230 1.00 0.25 H new ATOM 194 N ASP A 14 -6.987 1.156 8.411 1.00 0.17 N ATOM 195 CA ASP A 14 -6.770 -0.276 8.526 1.00 0.21 C ATOM 196 C ASP A 14 -7.551 -0.987 7.430 1.00 0.22 C ATOM 197 O ASP A 14 -8.778 -0.891 7.378 1.00 0.38 O ATOM 198 CB ASP A 14 -7.235 -0.759 9.899 1.00 0.30 C ATOM 199 CG ASP A 14 -6.647 -2.097 10.287 1.00 1.23 C ATOM 200 OD1 ASP A 14 -7.229 -3.142 9.928 1.00 1.78 O ATOM 201 OD2 ASP A 14 -5.608 -2.105 10.974 1.00 1.92 O ATOM 0 H ASP A 14 -7.759 1.507 8.978 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.708 -0.498 8.417 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -6.962 -0.017 10.650 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.323 -0.832 9.903 1.00 0.30 H new ATOM 205 N TYR A 15 -6.853 -1.688 6.555 1.00 0.22 N ATOM 206 CA TYR A 15 -7.492 -2.271 5.386 1.00 0.20 C ATOM 207 C TYR A 15 -7.371 -3.791 5.381 1.00 0.22 C ATOM 208 O TYR A 15 -6.415 -4.353 5.917 1.00 0.29 O ATOM 209 CB TYR A 15 -6.885 -1.692 4.104 1.00 0.23 C ATOM 210 CG TYR A 15 -7.625 -2.103 2.848 1.00 0.20 C ATOM 211 CD1 TYR A 15 -8.917 -1.653 2.617 1.00 0.23 C ATOM 212 CD2 TYR A 15 -7.044 -2.947 1.902 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.610 -2.025 1.486 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.734 -3.321 0.762 1.00 0.27 C ATOM 215 CZ TYR A 15 -9.018 -2.855 0.564 1.00 0.29 C ATOM 216 OH TYR A 15 -9.706 -3.207 -0.566 1.00 0.37 O ATOM 0 H TYR A 15 -5.852 -1.867 6.629 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.552 -2.019 5.428 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -6.879 -0.604 4.173 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -5.846 -2.013 4.026 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.388 -1.000 3.337 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -6.041 -3.314 2.061 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.615 -1.666 1.324 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -7.272 -3.971 0.034 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.695 -4.182 -0.666 1.00 0.37 H new ATOM 225 N GLN A 16 -8.348 -4.441 4.766 1.00 0.21 N ATOM 226 CA GLN A 16 -8.360 -5.890 4.634 1.00 0.27 C ATOM 227 C GLN A 16 -8.557 -6.258 3.167 1.00 0.25 C ATOM 228 O GLN A 16 -9.497 -5.779 2.531 1.00 0.27 O ATOM 229 CB GLN A 16 -9.491 -6.486 5.483 1.00 0.40 C ATOM 230 CG GLN A 16 -9.554 -8.008 5.458 1.00 0.73 C ATOM 231 CD GLN A 16 -8.374 -8.656 6.156 1.00 0.69 C ATOM 232 OE1 GLN A 16 -7.829 -8.108 7.112 1.00 1.44 O ATOM 233 NE2 GLN A 16 -7.971 -9.824 5.688 1.00 1.35 N ATOM 0 H GLN A 16 -9.154 -3.979 4.345 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.411 -6.295 4.986 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.369 -6.155 6.514 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.443 -6.088 5.131 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.478 -8.337 5.934 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.590 -8.349 4.423 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -8.449 -10.247 4.892 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.182 -10.303 6.122 1.00 1.35 H new ATOM 240 N GLU A 17 -7.657 -7.081 2.641 1.00 0.24 N ATOM 241 CA GLU A 17 -7.732 -7.564 1.261 1.00 0.25 C ATOM 242 C GLU A 17 -9.101 -8.187 0.976 1.00 0.30 C ATOM 243 O GLU A 17 -9.534 -9.124 1.645 1.00 0.36 O ATOM 244 CB GLU A 17 -6.602 -8.573 1.034 1.00 0.28 C ATOM 245 CG GLU A 17 -6.670 -9.785 1.948 1.00 0.35 C ATOM 246 CD GLU A 17 -5.349 -10.508 2.065 1.00 0.73 C ATOM 247 OE1 GLU A 17 -5.091 -11.417 1.244 1.00 0.86 O ATOM 248 OE2 GLU A 17 -4.558 -10.174 2.968 1.00 1.23 O ATOM 0 H GLU A 17 -6.852 -7.435 3.158 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.612 -6.729 0.571 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.630 -8.909 -0.003 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.645 -8.072 1.181 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.994 -9.468 2.939 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.424 -10.476 1.571 1.00 0.35 H new ATOM 253 N LYS A 18 -9.788 -7.636 -0.011 1.00 0.41 N ATOM 254 CA LYS A 18 -11.115 -8.112 -0.392 1.00 0.51 C ATOM 255 C LYS A 18 -10.984 -9.200 -1.444 1.00 0.55 C ATOM 256 O LYS A 18 -11.955 -9.869 -1.800 1.00 0.68 O ATOM 257 CB LYS A 18 -11.968 -6.968 -0.955 1.00 0.64 C ATOM 258 CG LYS A 18 -12.180 -5.796 0.003 1.00 0.96 C ATOM 259 CD LYS A 18 -13.096 -4.725 -0.589 1.00 1.03 C ATOM 260 CE LYS A 18 -12.442 -3.930 -1.721 1.00 1.00 C ATOM 261 NZ LYS A 18 -12.196 -4.743 -2.942 1.00 1.48 N ATOM 0 H LYS A 18 -9.449 -6.852 -0.569 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.604 -8.508 0.498 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.496 -6.595 -1.864 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.942 -7.366 -1.241 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.609 -6.164 0.935 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -11.216 -5.351 0.249 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -14.003 -5.199 -0.964 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.398 -4.038 0.201 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -13.080 -3.084 -1.978 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.496 -3.520 -1.369 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.396 -4.170 -3.787 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -11.203 -5.051 -2.960 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -12.817 -5.577 -2.935 1.00 1.48 H new ATOM 271 N SER A 19 -9.769 -9.362 -1.929 1.00 0.60 N ATOM 272 CA SER A 19 -9.466 -10.277 -3.011 1.00 0.70 C ATOM 273 C SER A 19 -7.973 -10.582 -3.005 1.00 0.63 C ATOM 274 O SER A 19 -7.193 -9.836 -2.411 1.00 0.52 O ATOM 275 CB SER A 19 -9.872 -9.658 -4.355 1.00 0.85 C ATOM 276 OG SER A 19 -11.272 -9.448 -4.428 1.00 1.32 O ATOM 0 H SER A 19 -8.955 -8.856 -1.579 1.00 0.60 H new ATOM 0 HA SER A 19 -10.026 -11.201 -2.872 1.00 0.70 H new ATOM 0 HB2 SER A 19 -9.353 -8.709 -4.491 1.00 0.85 H new ATOM 0 HB3 SER A 19 -9.558 -10.313 -5.168 1.00 0.85 H new ATOM 0 HG SER A 19 -11.499 -9.051 -5.295 1.00 1.32 H new ATOM 281 N PRO A 20 -7.553 -11.672 -3.672 1.00 0.75 N ATOM 282 CA PRO A 20 -6.140 -12.089 -3.736 1.00 0.76 C ATOM 283 C PRO A 20 -5.231 -11.053 -4.401 1.00 0.63 C ATOM 284 O PRO A 20 -4.010 -11.206 -4.418 1.00 0.67 O ATOM 285 CB PRO A 20 -6.195 -13.367 -4.580 1.00 0.95 C ATOM 286 CG PRO A 20 -7.588 -13.855 -4.427 1.00 1.06 C ATOM 287 CD PRO A 20 -8.421 -12.615 -4.398 1.00 0.94 C ATOM 0 HA PRO A 20 -5.717 -12.222 -2.740 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -5.959 -13.163 -5.624 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -5.475 -14.106 -4.228 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -7.873 -14.505 -5.254 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -7.707 -14.434 -3.511 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -8.658 -12.260 -5.401 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -9.369 -12.774 -3.884 1.00 0.94 H new ATOM 292 N ALA A 21 -5.824 -9.999 -4.942 1.00 0.54 N ATOM 293 CA ALA A 21 -5.052 -8.955 -5.598 1.00 0.43 C ATOM 294 C ALA A 21 -4.683 -7.850 -4.617 1.00 0.29 C ATOM 295 O ALA A 21 -3.844 -7.001 -4.912 1.00 0.25 O ATOM 296 CB ALA A 21 -5.819 -8.379 -6.777 1.00 0.47 C ATOM 0 H ALA A 21 -6.832 -9.845 -4.940 1.00 0.54 H new ATOM 0 HA ALA A 21 -4.131 -9.404 -5.969 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -5.223 -7.600 -7.253 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -6.025 -9.170 -7.498 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.759 -7.953 -6.426 1.00 0.47 H new ATOM 302 N GLU A 22 -5.301 -7.873 -3.446 1.00 0.28 N ATOM 303 CA GLU A 22 -5.080 -6.833 -2.449 1.00 0.22 C ATOM 304 C GLU A 22 -4.260 -7.395 -1.299 1.00 0.20 C ATOM 305 O GLU A 22 -4.092 -8.612 -1.187 1.00 0.25 O ATOM 306 CB GLU A 22 -6.423 -6.307 -1.922 1.00 0.26 C ATOM 307 CG GLU A 22 -7.490 -6.239 -2.990 1.00 0.35 C ATOM 308 CD GLU A 22 -8.801 -5.682 -2.501 1.00 0.92 C ATOM 309 OE1 GLU A 22 -8.963 -5.524 -1.281 1.00 1.41 O ATOM 310 OE2 GLU A 22 -9.687 -5.421 -3.338 1.00 1.28 O ATOM 0 H GLU A 22 -5.959 -8.599 -3.162 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.538 -6.008 -2.912 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.767 -6.951 -1.113 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.277 -5.313 -1.498 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.128 -5.623 -3.814 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -7.657 -7.240 -3.389 1.00 0.35 H new ATOM 315 N VAL A 23 -3.741 -6.518 -0.458 1.00 0.16 N ATOM 316 CA VAL A 23 -3.015 -6.945 0.727 1.00 0.17 C ATOM 317 C VAL A 23 -3.552 -6.250 1.965 1.00 0.16 C ATOM 318 O VAL A 23 -4.036 -5.118 1.901 1.00 0.21 O ATOM 319 CB VAL A 23 -1.495 -6.700 0.620 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.844 -7.739 -0.275 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.198 -5.299 0.108 1.00 0.20 C ATOM 0 H VAL A 23 -3.808 -5.507 -0.573 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.171 -8.021 0.808 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.074 -6.791 1.621 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.227 -7.547 -0.336 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.011 -8.733 0.140 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.280 -7.684 -1.273 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.119 -5.156 0.043 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.641 -5.171 -0.880 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.621 -4.564 0.793 1.00 0.20 H new ATOM 331 N THR A 24 -3.472 -6.940 3.082 1.00 0.18 N ATOM 332 CA THR A 24 -3.976 -6.427 4.338 1.00 0.20 C ATOM 333 C THR A 24 -2.928 -5.563 5.036 1.00 0.25 C ATOM 334 O THR A 24 -1.798 -6.002 5.268 1.00 0.36 O ATOM 335 CB THR A 24 -4.404 -7.591 5.245 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.488 -8.295 4.627 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.825 -7.102 6.622 1.00 0.29 C ATOM 0 H THR A 24 -3.057 -7.870 3.146 1.00 0.18 H new ATOM 0 HA THR A 24 -4.844 -5.800 4.132 1.00 0.20 H new ATOM 0 HB THR A 24 -3.550 -8.256 5.376 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.149 -9.111 4.203 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.121 -7.953 7.236 1.00 0.29 H new ATOM 0 HG22 THR A 24 -3.990 -6.586 7.096 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.666 -6.416 6.523 1.00 0.29 H new ATOM 345 N MET A 25 -3.306 -4.335 5.367 1.00 0.24 N ATOM 346 CA MET A 25 -2.385 -3.396 5.988 1.00 0.28 C ATOM 347 C MET A 25 -3.055 -2.691 7.159 1.00 0.21 C ATOM 348 O MET A 25 -4.279 -2.552 7.191 1.00 0.28 O ATOM 349 CB MET A 25 -1.891 -2.362 4.966 1.00 0.37 C ATOM 350 CG MET A 25 -2.975 -1.420 4.460 1.00 0.38 C ATOM 351 SD MET A 25 -2.333 -0.140 3.363 1.00 0.60 S ATOM 352 CE MET A 25 -3.797 0.844 3.046 1.00 1.10 C ATOM 0 H MET A 25 -4.245 -3.967 5.215 1.00 0.24 H new ATOM 0 HA MET A 25 -1.526 -3.957 6.357 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.094 -1.772 5.419 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.455 -2.887 4.116 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.734 -1.997 3.932 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.467 -0.949 5.311 1.00 0.38 H new ATOM 0 HE1 MET A 25 -3.579 1.582 2.274 1.00 1.10 H new ATOM 0 HE2 MET A 25 -4.606 0.195 2.710 1.00 1.10 H new ATOM 0 HE3 MET A 25 -4.098 1.354 3.961 1.00 1.10 H new ATOM 360 N LYS A 26 -2.249 -2.254 8.112 1.00 0.24 N ATOM 361 CA LYS A 26 -2.758 -1.564 9.295 1.00 0.24 C ATOM 362 C LYS A 26 -2.397 -0.093 9.225 1.00 0.14 C ATOM 363 O LYS A 26 -1.387 0.276 8.633 1.00 0.17 O ATOM 364 CB LYS A 26 -2.205 -2.156 10.613 1.00 0.42 C ATOM 365 CG LYS A 26 -2.768 -3.522 10.993 1.00 0.72 C ATOM 366 CD LYS A 26 -2.371 -4.613 10.015 1.00 0.82 C ATOM 367 CE LYS A 26 -2.876 -5.970 10.468 1.00 1.86 C ATOM 368 NZ LYS A 26 -4.342 -5.958 10.728 1.00 2.97 N ATOM 0 H LYS A 26 -1.235 -2.363 8.093 1.00 0.24 H new ATOM 0 HA LYS A 26 -3.840 -1.696 9.299 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.121 -2.237 10.531 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -2.412 -1.456 11.423 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -2.419 -3.789 11.990 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -3.855 -3.461 11.041 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -2.773 -4.384 9.028 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.286 -4.640 9.918 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -2.649 -6.715 9.706 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -2.349 -6.270 11.374 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -4.686 -6.935 10.819 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -4.534 -5.440 11.609 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -4.831 -5.491 9.938 1.00 2.97 H new ATOM 378 N LYS A 27 -3.235 0.742 9.812 1.00 0.17 N ATOM 379 CA LYS A 27 -2.938 2.160 9.916 1.00 0.21 C ATOM 380 C LYS A 27 -1.651 2.364 10.706 1.00 0.18 C ATOM 381 O LYS A 27 -1.366 1.628 11.657 1.00 0.24 O ATOM 382 CB LYS A 27 -4.080 2.942 10.576 1.00 0.34 C ATOM 383 CG LYS A 27 -4.360 2.498 11.990 1.00 0.76 C ATOM 384 CD LYS A 27 -5.050 1.152 11.991 1.00 1.95 C ATOM 385 CE LYS A 27 -5.010 0.479 13.352 1.00 2.75 C ATOM 386 NZ LYS A 27 -5.755 -0.808 13.345 1.00 3.98 N ATOM 0 H LYS A 27 -4.126 0.464 10.224 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.817 2.544 8.903 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -3.833 4.004 10.577 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.985 2.826 9.979 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -3.427 2.436 12.550 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -4.986 3.235 12.493 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -6.088 1.279 11.682 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.576 0.504 11.254 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.974 0.300 13.640 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -5.439 1.145 14.101 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -5.516 -1.352 14.199 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -6.777 -0.617 13.330 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -5.493 -1.356 12.501 1.00 3.98 H new ATOM 396 N GLY A 28 -0.877 3.353 10.306 1.00 0.21 N ATOM 397 CA GLY A 28 0.393 3.614 10.957 1.00 0.26 C ATOM 398 C GLY A 28 1.532 2.831 10.331 1.00 0.25 C ATOM 399 O GLY A 28 2.691 2.988 10.720 1.00 0.40 O ATOM 0 H GLY A 28 -1.102 3.986 9.538 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.615 4.680 10.902 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.317 3.358 12.014 1.00 0.26 H new ATOM 403 N ASP A 29 1.199 1.985 9.366 1.00 0.23 N ATOM 404 CA ASP A 29 2.200 1.217 8.641 1.00 0.24 C ATOM 405 C ASP A 29 2.780 2.042 7.504 1.00 0.20 C ATOM 406 O ASP A 29 2.077 2.838 6.877 1.00 0.20 O ATOM 407 CB ASP A 29 1.607 -0.078 8.069 1.00 0.29 C ATOM 408 CG ASP A 29 1.819 -1.284 8.962 1.00 0.66 C ATOM 409 OD1 ASP A 29 2.981 -1.591 9.297 1.00 1.08 O ATOM 410 OD2 ASP A 29 0.815 -1.903 9.380 1.00 1.39 O ATOM 0 H ASP A 29 0.239 1.813 9.067 1.00 0.23 H new ATOM 0 HA ASP A 29 2.988 0.959 9.349 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.538 0.061 7.907 1.00 0.29 H new ATOM 0 HB3 ASP A 29 2.054 -0.274 7.094 1.00 0.29 H new ATOM 414 N ILE A 30 4.061 1.859 7.256 1.00 0.22 N ATOM 415 CA ILE A 30 4.735 2.516 6.149 1.00 0.20 C ATOM 416 C ILE A 30 4.995 1.487 5.062 1.00 0.21 C ATOM 417 O ILE A 30 5.703 0.506 5.287 1.00 0.28 O ATOM 418 CB ILE A 30 6.076 3.169 6.589 1.00 0.27 C ATOM 419 CG1 ILE A 30 5.849 4.454 7.407 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.952 3.475 5.379 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.161 4.246 8.742 1.00 0.28 C ATOM 0 H ILE A 30 4.664 1.253 7.812 1.00 0.22 H new ATOM 0 HA ILE A 30 4.093 3.315 5.778 1.00 0.20 H new ATOM 0 HB ILE A 30 6.586 2.448 7.228 1.00 0.27 H new ATOM 0 HG12 ILE A 30 6.813 4.931 7.582 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.254 5.146 6.812 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.885 3.931 5.711 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.170 2.550 4.845 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.428 4.163 4.715 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.045 5.206 9.245 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.180 3.800 8.580 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.763 3.582 9.362 1.00 0.28 H new ATOM 432 N LEU A 31 4.403 1.687 3.893 1.00 0.18 N ATOM 433 CA LEU A 31 4.498 0.685 2.839 1.00 0.25 C ATOM 434 C LEU A 31 5.297 1.240 1.671 1.00 0.17 C ATOM 435 O LEU A 31 5.395 2.456 1.494 1.00 0.17 O ATOM 436 CB LEU A 31 3.131 0.199 2.313 1.00 0.40 C ATOM 437 CG LEU A 31 1.941 0.103 3.274 1.00 0.30 C ATOM 438 CD1 LEU A 31 0.968 -0.914 2.725 1.00 0.54 C ATOM 439 CD2 LEU A 31 2.339 -0.270 4.692 1.00 0.38 C ATOM 0 H LEU A 31 3.861 2.517 3.652 1.00 0.18 H new ATOM 0 HA LEU A 31 4.994 -0.175 3.289 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.840 0.863 1.499 1.00 0.40 H new ATOM 0 HB3 LEU A 31 3.281 -0.790 1.880 1.00 0.40 H new ATOM 0 HG LEU A 31 1.486 1.091 3.340 1.00 0.30 H new ATOM 0 HD11 LEU A 31 0.112 -0.998 3.395 1.00 0.54 H new ATOM 0 HD12 LEU A 31 0.627 -0.597 1.739 1.00 0.54 H new ATOM 0 HD13 LEU A 31 1.461 -1.883 2.644 1.00 0.54 H new ATOM 0 HD21 LEU A 31 1.448 -0.320 5.319 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.835 -1.241 4.687 1.00 0.38 H new ATOM 0 HD23 LEU A 31 3.020 0.483 5.089 1.00 0.38 H new ATOM 450 N THR A 32 5.873 0.347 0.887 1.00 0.18 N ATOM 451 CA THR A 32 6.604 0.734 -0.314 1.00 0.17 C ATOM 452 C THR A 32 5.653 0.887 -1.503 1.00 0.15 C ATOM 453 O THR A 32 4.870 -0.018 -1.787 1.00 0.23 O ATOM 454 CB THR A 32 7.661 -0.326 -0.679 1.00 0.24 C ATOM 455 OG1 THR A 32 8.367 -0.751 0.491 1.00 0.37 O ATOM 456 CG2 THR A 32 8.650 0.228 -1.695 1.00 0.27 C ATOM 0 H THR A 32 5.850 -0.658 1.059 1.00 0.18 H new ATOM 0 HA THR A 32 7.091 1.686 -0.102 1.00 0.17 H new ATOM 0 HB THR A 32 7.144 -1.180 -1.117 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.993 -1.467 0.253 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.388 -0.536 -1.939 1.00 0.27 H new ATOM 0 HG22 THR A 32 8.117 0.520 -2.600 1.00 0.27 H new ATOM 0 HG23 THR A 32 9.155 1.098 -1.275 1.00 0.27 H new ATOM 464 N LEU A 33 5.726 2.019 -2.199 1.00 0.15 N ATOM 465 CA LEU A 33 4.922 2.224 -3.400 1.00 0.17 C ATOM 466 C LEU A 33 5.596 1.570 -4.601 1.00 0.18 C ATOM 467 O LEU A 33 6.707 1.935 -4.976 1.00 0.26 O ATOM 468 CB LEU A 33 4.711 3.714 -3.683 1.00 0.22 C ATOM 469 CG LEU A 33 3.270 4.219 -3.552 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.192 5.685 -3.945 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.318 3.394 -4.410 1.00 0.23 C ATOM 0 H LEU A 33 6.330 2.804 -1.954 1.00 0.15 H new ATOM 0 HA LEU A 33 3.948 1.764 -3.229 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.340 4.287 -3.002 1.00 0.22 H new ATOM 0 HB3 LEU A 33 5.060 3.926 -4.694 1.00 0.22 H new ATOM 0 HG LEU A 33 2.967 4.111 -2.511 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.164 6.033 -3.848 1.00 0.23 H new ATOM 0 HD12 LEU A 33 3.837 6.272 -3.291 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.519 5.803 -4.978 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.303 3.775 -4.297 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.617 3.464 -5.456 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.352 2.352 -4.092 1.00 0.23 H new ATOM 482 N LEU A 34 4.922 0.598 -5.188 1.00 0.17 N ATOM 483 CA LEU A 34 5.448 -0.093 -6.356 1.00 0.18 C ATOM 484 C LEU A 34 4.863 0.511 -7.619 1.00 0.21 C ATOM 485 O LEU A 34 5.576 0.826 -8.568 1.00 0.27 O ATOM 486 CB LEU A 34 5.099 -1.578 -6.290 1.00 0.18 C ATOM 487 CG LEU A 34 5.459 -2.270 -4.980 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.967 -3.699 -4.995 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.957 -2.225 -4.735 1.00 0.20 C ATOM 0 H LEU A 34 4.009 0.267 -4.877 1.00 0.17 H new ATOM 0 HA LEU A 34 6.532 0.018 -6.371 1.00 0.18 H new ATOM 0 HB2 LEU A 34 4.028 -1.692 -6.460 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.608 -2.091 -7.106 1.00 0.18 H new ATOM 0 HG LEU A 34 4.970 -1.738 -4.164 1.00 0.18 H new ATOM 0 HD11 LEU A 34 5.229 -4.184 -4.055 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.884 -3.710 -5.119 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.432 -4.235 -5.822 1.00 0.20 H new ATOM 0 HD21 LEU A 34 7.187 -2.725 -3.794 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.474 -2.730 -5.551 1.00 0.20 H new ATOM 0 HD23 LEU A 34 7.286 -1.187 -4.684 1.00 0.20 H new ATOM 500 N ASN A 35 3.552 0.679 -7.612 1.00 0.24 N ATOM 501 CA ASN A 35 2.842 1.195 -8.766 1.00 0.27 C ATOM 502 C ASN A 35 1.709 2.105 -8.322 1.00 0.22 C ATOM 503 O ASN A 35 0.808 1.674 -7.602 1.00 0.25 O ATOM 504 CB ASN A 35 2.276 0.042 -9.594 1.00 0.35 C ATOM 505 CG ASN A 35 1.756 0.499 -10.939 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.613 0.936 -11.060 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.590 0.385 -11.957 1.00 0.82 N ATOM 0 H ASN A 35 2.955 0.463 -6.813 1.00 0.24 H new ATOM 0 HA ASN A 35 3.542 1.766 -9.376 1.00 0.27 H new ATOM 0 HB2 ASN A 35 3.051 -0.709 -9.743 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.470 -0.438 -9.040 1.00 0.35 H new ATOM 0 HD21 ASN A 35 2.295 0.665 -12.892 1.00 0.82 H new ATOM 0 HD22 ASN A 35 3.529 0.017 -11.808 1.00 0.82 H new ATOM 513 N SER A 36 1.753 3.353 -8.748 1.00 0.23 N ATOM 514 CA SER A 36 0.721 4.309 -8.396 1.00 0.22 C ATOM 515 C SER A 36 0.205 5.029 -9.637 1.00 0.26 C ATOM 516 O SER A 36 -0.231 6.177 -9.568 1.00 0.31 O ATOM 517 CB SER A 36 1.262 5.308 -7.367 1.00 0.29 C ATOM 518 OG SER A 36 2.493 5.881 -7.790 1.00 0.64 O ATOM 0 H SER A 36 2.494 3.729 -9.340 1.00 0.23 H new ATOM 0 HA SER A 36 -0.117 3.773 -7.951 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.529 6.098 -7.206 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.404 4.805 -6.410 1.00 0.29 H new ATOM 0 HG SER A 36 2.809 6.514 -7.112 1.00 0.64 H new ATOM 523 N THR A 37 0.214 4.331 -10.771 1.00 0.28 N ATOM 524 CA THR A 37 -0.251 4.915 -12.022 1.00 0.35 C ATOM 525 C THR A 37 -1.778 4.974 -12.044 1.00 0.30 C ATOM 526 O THR A 37 -2.384 5.541 -12.950 1.00 0.36 O ATOM 527 CB THR A 37 0.266 4.124 -13.246 1.00 0.44 C ATOM 528 OG1 THR A 37 0.120 4.907 -14.438 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.478 2.805 -13.417 1.00 0.46 C ATOM 0 H THR A 37 0.537 3.366 -10.847 1.00 0.28 H new ATOM 0 HA THR A 37 0.149 5.927 -12.083 1.00 0.35 H new ATOM 0 HB THR A 37 1.320 3.905 -13.073 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.763 5.333 -14.444 1.00 0.54 H new ATOM 0 HG21 THR A 37 -0.087 2.277 -14.287 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.339 2.191 -12.527 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.541 3.002 -13.559 1.00 0.46 H new ATOM 537 N ASN A 38 -2.388 4.390 -11.030 1.00 0.25 N ATOM 538 CA ASN A 38 -3.832 4.396 -10.896 1.00 0.25 C ATOM 539 C ASN A 38 -4.233 5.527 -9.966 1.00 0.27 C ATOM 540 O ASN A 38 -3.397 6.083 -9.257 1.00 0.39 O ATOM 541 CB ASN A 38 -4.303 3.048 -10.340 1.00 0.30 C ATOM 542 CG ASN A 38 -5.772 2.739 -10.592 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.615 3.629 -10.633 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.093 1.463 -10.755 1.00 0.32 N ATOM 0 H ASN A 38 -1.900 3.901 -10.280 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.299 4.549 -11.869 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.698 2.256 -10.781 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -4.120 3.029 -9.266 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.064 1.198 -10.920 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.369 0.746 -10.715 1.00 0.32 H new ATOM 550 N LYS A 39 -5.497 5.876 -9.980 1.00 0.26 N ATOM 551 CA LYS A 39 -6.010 6.897 -9.079 1.00 0.32 C ATOM 552 C LYS A 39 -6.992 6.304 -8.071 1.00 0.29 C ATOM 553 O LYS A 39 -7.461 7.001 -7.166 1.00 0.38 O ATOM 554 CB LYS A 39 -6.675 8.041 -9.852 1.00 0.47 C ATOM 555 CG LYS A 39 -7.815 7.609 -10.763 1.00 1.09 C ATOM 556 CD LYS A 39 -8.608 8.803 -11.269 1.00 1.58 C ATOM 557 CE LYS A 39 -7.739 9.768 -12.058 1.00 2.48 C ATOM 558 NZ LYS A 39 -8.516 10.942 -12.536 1.00 3.29 N ATOM 0 H LYS A 39 -6.195 5.471 -10.604 1.00 0.26 H new ATOM 0 HA LYS A 39 -5.157 7.301 -8.533 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -7.054 8.772 -9.138 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.918 8.545 -10.453 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -7.414 7.052 -11.610 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.478 6.933 -10.222 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -9.427 8.454 -11.898 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -9.056 9.326 -10.424 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -6.913 10.108 -11.433 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -7.301 9.250 -12.911 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -7.890 11.578 -13.070 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -9.289 10.619 -13.152 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -8.913 11.451 -11.721 1.00 3.29 H new ATOM 568 N ASP A 40 -7.311 5.021 -8.221 1.00 0.25 N ATOM 569 CA ASP A 40 -8.237 4.369 -7.314 1.00 0.26 C ATOM 570 C ASP A 40 -7.515 3.305 -6.484 1.00 0.19 C ATOM 571 O ASP A 40 -7.812 3.121 -5.306 1.00 0.21 O ATOM 572 CB ASP A 40 -9.399 3.727 -8.086 1.00 0.33 C ATOM 573 CG ASP A 40 -10.114 4.689 -9.020 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.925 5.507 -8.537 1.00 1.08 O ATOM 575 OD2 ASP A 40 -9.879 4.622 -10.247 1.00 1.47 O ATOM 0 H ASP A 40 -6.942 4.420 -8.958 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.641 5.128 -6.644 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.018 2.886 -8.666 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -10.118 3.323 -7.374 1.00 0.33 H new ATOM 579 N TRP A 41 -6.547 2.627 -7.097 1.00 0.15 N ATOM 580 CA TRP A 41 -5.861 1.505 -6.452 1.00 0.13 C ATOM 581 C TRP A 41 -4.355 1.593 -6.664 1.00 0.12 C ATOM 582 O TRP A 41 -3.899 1.783 -7.784 1.00 0.15 O ATOM 583 CB TRP A 41 -6.368 0.181 -7.025 1.00 0.16 C ATOM 584 CG TRP A 41 -7.799 -0.108 -6.710 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.888 0.273 -7.438 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.300 -0.841 -5.587 1.00 0.20 C ATOM 587 NE1 TRP A 41 -10.038 -0.184 -6.835 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.700 -0.871 -5.700 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.698 -1.482 -4.498 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.510 -1.507 -4.762 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.502 -2.113 -3.570 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.894 -2.125 -3.709 1.00 0.26 C ATOM 0 H TRP A 41 -6.218 2.834 -8.040 1.00 0.15 H new ATOM 0 HA TRP A 41 -6.072 1.552 -5.384 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.240 0.192 -8.107 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.751 -0.630 -6.639 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.853 0.848 -8.352 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.987 -0.035 -7.178 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.624 -1.483 -4.386 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.585 -1.512 -4.863 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.049 -2.606 -2.722 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.495 -2.633 -2.969 1.00 0.26 H new ATOM 602 N TRP A 42 -3.587 1.450 -5.598 1.00 0.10 N ATOM 603 CA TRP A 42 -2.134 1.486 -5.703 1.00 0.11 C ATOM 604 C TRP A 42 -1.533 0.154 -5.286 1.00 0.12 C ATOM 605 O TRP A 42 -1.977 -0.460 -4.316 1.00 0.17 O ATOM 606 CB TRP A 42 -1.551 2.613 -4.849 1.00 0.12 C ATOM 607 CG TRP A 42 -1.781 3.974 -5.434 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.379 4.259 -6.625 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.411 5.234 -4.868 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.405 5.607 -6.834 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.823 6.230 -5.770 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.779 5.619 -3.687 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.622 7.580 -5.528 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.577 6.964 -3.452 1.00 0.24 C ATOM 615 CH2 TRP A 42 -1.001 7.926 -4.367 1.00 0.26 C ATOM 0 H TRP A 42 -3.941 1.308 -4.652 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.880 1.675 -6.746 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -1.993 2.573 -3.854 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.480 2.452 -4.728 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.776 3.522 -7.307 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.796 6.073 -7.653 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.454 4.880 -2.970 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.946 8.330 -6.235 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 -0.082 7.276 -2.544 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.833 8.971 -4.150 1.00 0.26 H new ATOM 625 N LYS A 43 -0.533 -0.292 -6.028 1.00 0.14 N ATOM 626 CA LYS A 43 0.154 -1.532 -5.712 1.00 0.17 C ATOM 627 C LYS A 43 1.348 -1.233 -4.818 1.00 0.13 C ATOM 628 O LYS A 43 2.278 -0.529 -5.220 1.00 0.16 O ATOM 629 CB LYS A 43 0.604 -2.246 -6.992 1.00 0.27 C ATOM 630 CG LYS A 43 1.284 -3.584 -6.731 1.00 0.29 C ATOM 631 CD LYS A 43 1.609 -4.342 -8.022 1.00 0.47 C ATOM 632 CE LYS A 43 1.965 -3.431 -9.196 1.00 0.94 C ATOM 633 NZ LYS A 43 2.264 -4.216 -10.424 1.00 1.75 N ATOM 0 H LYS A 43 -0.179 0.188 -6.855 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.532 -2.195 -5.185 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.262 -2.406 -7.634 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.290 -1.599 -7.538 1.00 0.27 H new ATOM 0 HG2 LYS A 43 2.204 -3.417 -6.171 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.638 -4.200 -6.105 1.00 0.29 H new ATOM 0 HD2 LYS A 43 2.441 -5.021 -7.835 1.00 0.47 H new ATOM 0 HD3 LYS A 43 0.752 -4.957 -8.297 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.138 -2.748 -9.392 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.829 -2.819 -8.935 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.502 -3.567 -11.201 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.069 -4.850 -10.244 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 1.431 -4.780 -10.687 1.00 1.75 H new ATOM 643 N VAL A 44 1.305 -1.753 -3.604 1.00 0.13 N ATOM 644 CA VAL A 44 2.339 -1.487 -2.617 1.00 0.12 C ATOM 645 C VAL A 44 2.851 -2.787 -2.006 1.00 0.12 C ATOM 646 O VAL A 44 2.219 -3.839 -2.136 1.00 0.16 O ATOM 647 CB VAL A 44 1.821 -0.565 -1.492 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.400 0.788 -2.045 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.665 -1.219 -0.752 1.00 0.17 C ATOM 0 H VAL A 44 0.559 -2.367 -3.275 1.00 0.13 H new ATOM 0 HA VAL A 44 3.156 -0.984 -3.134 1.00 0.12 H new ATOM 0 HB VAL A 44 2.637 -0.405 -0.788 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.039 1.417 -1.231 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.254 1.267 -2.523 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.604 0.650 -2.777 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.315 -0.553 0.037 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.149 -1.415 -1.450 1.00 0.17 H new ATOM 0 HG23 VAL A 44 1.000 -2.158 -0.312 1.00 0.17 H new ATOM 659 N GLU A 45 3.998 -2.716 -1.352 1.00 0.16 N ATOM 660 CA GLU A 45 4.560 -3.872 -0.676 1.00 0.24 C ATOM 661 C GLU A 45 4.547 -3.650 0.829 1.00 0.25 C ATOM 662 O GLU A 45 5.180 -2.722 1.340 1.00 0.27 O ATOM 663 CB GLU A 45 5.989 -4.155 -1.155 1.00 0.39 C ATOM 664 CG GLU A 45 6.630 -5.363 -0.476 1.00 0.58 C ATOM 665 CD GLU A 45 8.035 -5.633 -0.965 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.198 -6.358 -1.971 1.00 0.94 O ATOM 667 OE2 GLU A 45 8.985 -5.118 -0.345 1.00 1.06 O ATOM 0 H GLU A 45 4.559 -1.868 -1.275 1.00 0.16 H new ATOM 0 HA GLU A 45 3.946 -4.739 -0.918 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.977 -4.318 -2.233 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.606 -3.275 -0.972 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.650 -5.200 0.602 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.013 -6.244 -0.654 1.00 0.58 H new ATOM 672 N VAL A 46 3.802 -4.494 1.524 1.00 0.29 N ATOM 673 CA VAL A 46 3.754 -4.472 2.974 1.00 0.36 C ATOM 674 C VAL A 46 4.590 -5.607 3.506 1.00 0.47 C ATOM 675 O VAL A 46 4.339 -6.754 3.154 1.00 0.62 O ATOM 676 CB VAL A 46 2.327 -4.652 3.529 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.004 -3.574 4.542 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.303 -4.691 2.412 1.00 0.40 C ATOM 0 H VAL A 46 3.215 -5.212 1.099 1.00 0.29 H new ATOM 0 HA VAL A 46 4.126 -3.497 3.289 1.00 0.36 H new ATOM 0 HB VAL A 46 2.283 -5.613 4.041 1.00 0.39 H new ATOM 0 HG11 VAL A 46 0.992 -3.721 4.920 1.00 0.42 H new ATOM 0 HG12 VAL A 46 2.712 -3.628 5.369 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.075 -2.595 4.067 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.307 -4.819 2.836 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.341 -3.758 1.850 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.523 -5.525 1.745 1.00 0.40 H new ATOM 688 N ASN A 47 5.564 -5.264 4.346 1.00 0.64 N ATOM 689 CA ASN A 47 6.488 -6.197 4.993 1.00 0.80 C ATOM 690 C ASN A 47 7.146 -7.155 4.013 1.00 0.79 C ATOM 691 O ASN A 47 8.314 -6.994 3.649 1.00 1.08 O ATOM 692 CB ASN A 47 5.841 -6.981 6.162 1.00 0.94 C ATOM 693 CG ASN A 47 4.368 -7.323 5.994 1.00 1.34 C ATOM 694 OD1 ASN A 47 4.020 -8.336 5.387 1.00 2.23 O ATOM 695 ND2 ASN A 47 3.490 -6.502 6.558 1.00 1.20 N ATOM 0 H ASN A 47 5.739 -4.293 4.605 1.00 0.64 H new ATOM 0 HA ASN A 47 7.269 -5.564 5.414 1.00 0.80 H new ATOM 0 HB2 ASN A 47 6.396 -7.908 6.304 1.00 0.94 H new ATOM 0 HB3 ASN A 47 5.957 -6.397 7.075 1.00 0.94 H new ATOM 0 HD21 ASN A 47 2.492 -6.702 6.496 1.00 1.20 H new ATOM 0 HD22 ASN A 47 3.814 -5.671 7.053 1.00 1.20 H new ATOM 701 N ASP A 48 6.385 -8.128 3.585 1.00 0.75 N ATOM 702 CA ASP A 48 6.904 -9.233 2.784 1.00 0.75 C ATOM 703 C ASP A 48 5.993 -9.574 1.612 1.00 0.61 C ATOM 704 O ASP A 48 6.170 -10.613 0.974 1.00 0.73 O ATOM 705 CB ASP A 48 7.061 -10.494 3.648 1.00 0.89 C ATOM 706 CG ASP A 48 8.107 -10.373 4.740 1.00 1.66 C ATOM 707 OD1 ASP A 48 7.827 -9.722 5.766 1.00 2.11 O ATOM 708 OD2 ASP A 48 9.228 -10.903 4.568 1.00 2.20 O ATOM 0 H ASP A 48 5.385 -8.187 3.776 1.00 0.75 H new ATOM 0 HA ASP A 48 7.869 -8.907 2.397 1.00 0.75 H new ATOM 0 HB2 ASP A 48 6.100 -10.729 4.105 1.00 0.89 H new ATOM 0 HB3 ASP A 48 7.321 -11.333 3.003 1.00 0.89 H new ATOM 712 N ARG A 49 5.034 -8.713 1.295 1.00 0.47 N ATOM 713 CA ARG A 49 4.015 -9.077 0.312 1.00 0.43 C ATOM 714 C ARG A 49 3.620 -7.882 -0.523 1.00 0.32 C ATOM 715 O ARG A 49 3.604 -6.751 -0.050 1.00 0.35 O ATOM 716 CB ARG A 49 2.751 -9.701 0.943 1.00 0.55 C ATOM 717 CG ARG A 49 2.998 -10.998 1.727 1.00 0.70 C ATOM 718 CD ARG A 49 2.951 -10.760 3.220 1.00 0.82 C ATOM 719 NE ARG A 49 3.710 -11.759 3.980 1.00 1.03 N ATOM 720 CZ ARG A 49 3.772 -11.784 5.311 1.00 1.69 C ATOM 721 NH1 ARG A 49 3.103 -10.887 6.024 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.506 -12.699 5.932 1.00 2.06 N ATOM 0 H ARG A 49 4.938 -7.778 1.692 1.00 0.47 H new ATOM 0 HA ARG A 49 4.473 -9.838 -0.320 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.296 -8.970 1.611 1.00 0.55 H new ATOM 0 HB3 ARG A 49 2.028 -9.903 0.152 1.00 0.55 H new ATOM 0 HG2 ARG A 49 2.248 -11.739 1.452 1.00 0.70 H new ATOM 0 HG3 ARG A 49 3.969 -11.411 1.454 1.00 0.70 H new ATOM 0 HD2 ARG A 49 3.346 -9.768 3.438 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.913 -10.770 3.552 1.00 0.82 H new ATOM 0 HE ARG A 49 4.219 -12.475 3.461 1.00 1.03 H new ATOM 0 HH11 ARG A 49 2.541 -10.178 5.553 1.00 2.15 H new ATOM 0 HH12 ARG A 49 3.151 -10.907 7.043 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.027 -13.389 5.390 1.00 2.06 H new ATOM 0 HH22 ARG A 49 4.549 -12.713 6.951 1.00 2.06 H new ATOM 733 N GLN A 50 3.283 -8.160 -1.758 1.00 0.29 N ATOM 734 CA GLN A 50 2.954 -7.128 -2.728 1.00 0.25 C ATOM 735 C GLN A 50 1.517 -7.275 -3.198 1.00 0.23 C ATOM 736 O GLN A 50 1.113 -8.333 -3.685 1.00 0.38 O ATOM 737 CB GLN A 50 3.903 -7.203 -3.923 1.00 0.36 C ATOM 738 CG GLN A 50 5.333 -6.818 -3.588 1.00 0.44 C ATOM 739 CD GLN A 50 6.264 -6.905 -4.788 1.00 0.65 C ATOM 740 OE1 GLN A 50 5.824 -6.806 -5.933 1.00 1.43 O ATOM 741 NE2 GLN A 50 7.559 -7.026 -4.542 1.00 1.40 N ATOM 0 H GLN A 50 3.227 -9.109 -2.127 1.00 0.29 H new ATOM 0 HA GLN A 50 3.066 -6.157 -2.246 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.892 -8.217 -4.322 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.534 -6.547 -4.711 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.348 -5.801 -3.195 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.704 -7.470 -2.798 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.890 -7.106 -3.581 1.00 1.40 H new ATOM 0 HE22 GLN A 50 8.226 -7.039 -5.314 1.00 1.40 H new ATOM 748 N GLY A 51 0.748 -6.213 -3.052 1.00 0.15 N ATOM 749 CA GLY A 51 -0.636 -6.242 -3.462 1.00 0.17 C ATOM 750 C GLY A 51 -1.201 -4.853 -3.626 1.00 0.18 C ATOM 751 O GLY A 51 -0.503 -3.863 -3.405 1.00 0.30 O ATOM 0 H GLY A 51 1.059 -5.326 -2.655 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.725 -6.784 -4.404 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.223 -6.788 -2.723 1.00 0.17 H new ATOM 755 N PHE A 52 -2.458 -4.777 -4.012 1.00 0.12 N ATOM 756 CA PHE A 52 -3.117 -3.501 -4.209 1.00 0.12 C ATOM 757 C PHE A 52 -3.862 -3.066 -2.961 1.00 0.12 C ATOM 758 O PHE A 52 -4.403 -3.889 -2.219 1.00 0.11 O ATOM 759 CB PHE A 52 -4.088 -3.575 -5.386 1.00 0.12 C ATOM 760 CG PHE A 52 -3.404 -3.655 -6.720 1.00 0.12 C ATOM 761 CD1 PHE A 52 -2.998 -4.873 -7.236 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.166 -2.506 -7.454 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.365 -4.945 -8.459 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.530 -2.569 -8.681 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.132 -3.792 -9.185 1.00 0.15 C ATOM 0 H PHE A 52 -3.047 -5.589 -4.197 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.344 -2.763 -4.425 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.731 -4.447 -5.263 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.734 -2.698 -5.370 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.179 -5.778 -6.674 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.480 -1.549 -7.064 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.051 -5.902 -8.849 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.345 -1.665 -9.243 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.640 -3.847 -10.145 1.00 0.15 H new ATOM 774 N VAL A 53 -3.853 -1.770 -2.729 1.00 0.13 N ATOM 775 CA VAL A 53 -4.642 -1.157 -1.682 1.00 0.15 C ATOM 776 C VAL A 53 -5.298 0.103 -2.232 1.00 0.14 C ATOM 777 O VAL A 53 -4.835 0.658 -3.233 1.00 0.13 O ATOM 778 CB VAL A 53 -3.794 -0.791 -0.439 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.100 -2.017 0.127 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.779 0.286 -0.772 1.00 0.16 C ATOM 0 H VAL A 53 -3.293 -1.108 -3.266 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.391 -1.881 -1.363 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.471 -0.400 0.321 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.511 -1.732 0.999 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.847 -2.755 0.419 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.443 -2.445 -0.630 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.197 0.525 0.118 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.113 -0.072 -1.557 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.298 1.181 -1.117 1.00 0.16 H new ATOM 790 N PRO A 54 -6.394 0.554 -1.617 1.00 0.15 N ATOM 791 CA PRO A 54 -7.062 1.789 -2.017 1.00 0.13 C ATOM 792 C PRO A 54 -6.118 2.981 -1.965 1.00 0.12 C ATOM 793 O PRO A 54 -5.480 3.234 -0.944 1.00 0.12 O ATOM 794 CB PRO A 54 -8.166 1.954 -0.972 1.00 0.14 C ATOM 795 CG PRO A 54 -8.408 0.580 -0.461 1.00 0.18 C ATOM 796 CD PRO A 54 -7.076 -0.107 -0.498 1.00 0.19 C ATOM 0 HA PRO A 54 -7.430 1.742 -3.042 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.857 2.626 -0.171 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.069 2.378 -1.413 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.808 0.604 0.553 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.137 0.055 -1.079 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.531 0.019 0.438 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.179 -1.179 -0.665 1.00 0.19 H new ATOM 801 N ALA A 55 -6.032 3.712 -3.069 1.00 0.13 N ATOM 802 CA ALA A 55 -5.202 4.907 -3.130 1.00 0.13 C ATOM 803 C ALA A 55 -5.697 5.952 -2.129 1.00 0.14 C ATOM 804 O ALA A 55 -4.938 6.809 -1.679 1.00 0.18 O ATOM 805 CB ALA A 55 -5.200 5.476 -4.537 1.00 0.15 C ATOM 0 H ALA A 55 -6.527 3.498 -3.935 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.180 4.635 -2.866 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.576 6.369 -4.567 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.805 4.733 -5.229 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.218 5.736 -4.826 1.00 0.15 H new ATOM 811 N ALA A 56 -6.975 5.852 -1.768 1.00 0.12 N ATOM 812 CA ALA A 56 -7.582 6.760 -0.800 1.00 0.13 C ATOM 813 C ALA A 56 -7.224 6.369 0.632 1.00 0.13 C ATOM 814 O ALA A 56 -7.629 7.031 1.586 1.00 0.20 O ATOM 815 CB ALA A 56 -9.094 6.772 -0.970 1.00 0.16 C ATOM 0 H ALA A 56 -7.613 5.146 -2.135 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.188 7.759 -0.987 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.537 7.453 -0.243 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.344 7.105 -1.977 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.486 5.767 -0.812 1.00 0.16 H new ATOM 821 N TYR A 57 -6.465 5.292 0.780 1.00 0.10 N ATOM 822 CA TYR A 57 -6.103 4.786 2.103 1.00 0.10 C ATOM 823 C TYR A 57 -4.626 5.007 2.376 1.00 0.12 C ATOM 824 O TYR A 57 -4.108 4.597 3.417 1.00 0.15 O ATOM 825 CB TYR A 57 -6.426 3.291 2.225 1.00 0.10 C ATOM 826 CG TYR A 57 -7.861 2.986 2.603 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.923 3.481 1.857 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.152 2.198 3.714 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.230 3.204 2.203 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.458 1.915 4.067 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.494 2.424 3.311 1.00 0.17 C ATOM 832 OH TYR A 57 -11.798 2.148 3.657 1.00 0.22 O ATOM 0 H TYR A 57 -6.087 4.750 0.003 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.690 5.336 2.839 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.203 2.806 1.275 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.766 2.849 2.971 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.722 4.094 0.991 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.343 1.801 4.310 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.043 3.596 1.609 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.666 1.299 4.929 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.812 1.586 4.460 1.00 0.22 H new ATOM 841 N VAL A 58 -3.959 5.671 1.451 1.00 0.15 N ATOM 842 CA VAL A 58 -2.520 5.824 1.515 1.00 0.17 C ATOM 843 C VAL A 58 -2.101 7.236 1.089 1.00 0.23 C ATOM 844 O VAL A 58 -2.725 7.851 0.223 1.00 0.30 O ATOM 845 CB VAL A 58 -1.844 4.742 0.640 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.855 5.334 -0.342 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.173 3.688 1.510 1.00 0.19 C ATOM 0 H VAL A 58 -4.395 6.115 0.643 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.191 5.689 2.545 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.631 4.265 0.055 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.407 4.535 -0.933 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.371 6.029 -1.004 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.074 5.864 0.203 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.704 2.937 0.875 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.414 4.160 2.134 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.920 3.211 2.145 1.00 0.19 H new ATOM 857 N LYS A 59 -1.058 7.752 1.731 1.00 0.23 N ATOM 858 CA LYS A 59 -0.534 9.080 1.424 1.00 0.29 C ATOM 859 C LYS A 59 0.985 9.015 1.303 1.00 0.22 C ATOM 860 O LYS A 59 1.633 8.311 2.075 1.00 0.19 O ATOM 861 CB LYS A 59 -0.927 10.075 2.527 1.00 0.40 C ATOM 862 CG LYS A 59 -0.576 11.524 2.219 1.00 0.59 C ATOM 863 CD LYS A 59 -0.696 12.394 3.456 1.00 0.75 C ATOM 864 CE LYS A 59 0.477 12.186 4.400 1.00 0.83 C ATOM 865 NZ LYS A 59 1.749 12.702 3.825 1.00 1.14 N ATOM 0 H LYS A 59 -0.555 7.266 2.473 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.959 9.419 0.479 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -2.001 10.002 2.699 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.435 9.784 3.455 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.441 11.580 1.830 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.237 11.903 1.439 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.746 13.442 3.161 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.627 12.164 3.975 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.276 12.689 5.346 1.00 0.83 H new ATOM 0 HE3 LYS A 59 0.582 11.124 4.620 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 2.414 12.922 4.594 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 2.166 11.981 3.202 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 1.557 13.564 3.276 1.00 1.14 H new ATOM 875 N LYS A 60 1.547 9.730 0.330 1.00 0.29 N ATOM 876 CA LYS A 60 2.998 9.751 0.130 1.00 0.28 C ATOM 877 C LYS A 60 3.703 10.263 1.376 1.00 0.28 C ATOM 878 O LYS A 60 3.221 11.189 2.031 1.00 0.32 O ATOM 879 CB LYS A 60 3.390 10.679 -1.023 1.00 0.35 C ATOM 880 CG LYS A 60 2.418 10.705 -2.180 1.00 0.65 C ATOM 881 CD LYS A 60 2.437 9.431 -3.001 1.00 0.52 C ATOM 882 CE LYS A 60 1.845 9.684 -4.389 1.00 1.02 C ATOM 883 NZ LYS A 60 0.590 10.485 -4.319 1.00 1.62 N ATOM 0 H LYS A 60 1.022 10.302 -0.332 1.00 0.29 H new ATOM 0 HA LYS A 60 3.297 8.727 -0.094 1.00 0.28 H new ATOM 0 HB2 LYS A 60 3.496 11.692 -0.634 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.368 10.377 -1.397 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.411 10.868 -1.797 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.654 11.550 -2.826 1.00 0.65 H new ATOM 0 HD2 LYS A 60 3.460 9.067 -3.096 1.00 0.52 H new ATOM 0 HD3 LYS A 60 1.868 8.654 -2.492 1.00 0.52 H new ATOM 0 HE2 LYS A 60 2.576 10.207 -5.006 1.00 1.02 H new ATOM 0 HE3 LYS A 60 1.641 8.731 -4.876 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 -0.086 10.134 -5.028 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 0.174 10.396 -3.370 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 0.805 11.484 -4.511 1.00 1.62 H new ATOM 893 N LEU A 61 4.827 9.657 1.703 1.00 0.32 N ATOM 894 CA LEU A 61 5.698 10.202 2.734 1.00 0.41 C ATOM 895 C LEU A 61 6.737 11.119 2.099 1.00 0.65 C ATOM 896 O LEU A 61 7.140 12.120 2.688 1.00 0.95 O ATOM 897 CB LEU A 61 6.400 9.083 3.509 1.00 0.39 C ATOM 898 CG LEU A 61 5.487 8.112 4.260 1.00 0.37 C ATOM 899 CD1 LEU A 61 6.301 6.965 4.827 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.731 8.820 5.376 1.00 0.46 C ATOM 0 H LEU A 61 5.160 8.793 1.275 1.00 0.32 H new ATOM 0 HA LEU A 61 5.086 10.771 3.434 1.00 0.41 H new ATOM 0 HB2 LEU A 61 7.009 8.510 2.809 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.082 9.538 4.227 1.00 0.39 H new ATOM 0 HG LEU A 61 4.756 7.718 3.554 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.642 6.280 5.360 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.797 6.434 4.014 1.00 0.50 H new ATOM 0 HD13 LEU A 61 7.050 7.356 5.515 1.00 0.50 H new ATOM 0 HD21 LEU A 61 4.090 8.105 5.892 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.442 9.247 6.083 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.119 9.616 4.953 1.00 0.46 H new ATOM 911 N ASP A 62 7.155 10.773 0.891 1.00 0.65 N ATOM 912 CA ASP A 62 8.144 11.548 0.158 1.00 0.91 C ATOM 913 C ASP A 62 7.856 11.470 -1.332 1.00 1.30 C ATOM 914 O ASP A 62 7.954 10.360 -1.899 1.00 1.77 O ATOM 915 CB ASP A 62 9.556 11.038 0.452 1.00 1.59 C ATOM 916 CG ASP A 62 10.605 11.709 -0.412 1.00 2.26 C ATOM 917 OD1 ASP A 62 10.879 12.910 -0.202 1.00 2.71 O ATOM 918 OD2 ASP A 62 11.180 11.031 -1.291 1.00 2.89 O ATOM 919 OXT ASP A 62 7.524 12.514 -1.931 1.00 2.09 O ATOM 0 H ASP A 62 6.819 9.949 0.392 1.00 0.65 H new ATOM 0 HA ASP A 62 8.083 12.587 0.480 1.00 0.91 H new ATOM 0 HB2 ASP A 62 9.790 11.210 1.503 1.00 1.59 H new ATOM 0 HB3 ASP A 62 9.591 9.961 0.290 1.00 1.59 H new TER 923 ASP A 62