USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 396 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 43 ASN : amide:sc= -0.494 K(o=-0.56,f=-2.3) USER MOD Set 1.2: A 44 LYS NZ :NH3+ -165:sc= -0.0638 (180deg=-0.318) USER MOD Single : A 3 SER OG : rot 30:sc= 0.00143 USER MOD Single : A 5 THR OG1 : rot -63:sc= 0.759 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0497 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -117:sc= 0.792 (180deg=0.632) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0.983 (180deg=0.983) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -147:sc= 0.197 (180deg=-0.833) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.232 USER MOD Single : A 46 GLN :FLIP amide:sc= -0.0602 F(o=-0.6,f=-0.06) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.528 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -10.414 5.565 -5.158 1.00 11.21 N ATOM 31 CA SER A 3 -9.651 5.608 -6.413 1.00 42.44 C ATOM 32 C SER A 3 -8.669 4.435 -6.474 1.00 64.24 C ATOM 33 O SER A 3 -8.021 4.117 -5.478 1.00 40.32 O ATOM 34 CB SER A 3 -8.880 6.934 -6.550 1.00 45.33 C ATOM 35 OG SER A 3 -9.761 8.043 -6.697 1.00 55.44 O ATOM 0 HA SER A 3 -10.359 5.533 -7.238 1.00 42.44 H new ATOM 0 HB2 SER A 3 -8.252 7.082 -5.672 1.00 45.33 H new ATOM 0 HB3 SER A 3 -8.215 6.881 -7.412 1.00 45.33 H new ATOM 0 HG SER A 3 -10.604 7.854 -6.235 1.00 55.44 H new ATOM 41 N PRO A 4 -8.542 3.773 -7.638 1.00 33.24 N ATOM 42 CA PRO A 4 -7.665 2.599 -7.780 1.00 73.25 C ATOM 43 C PRO A 4 -6.166 2.962 -7.767 1.00 22.24 C ATOM 44 O PRO A 4 -5.667 3.638 -8.671 1.00 31.12 O ATOM 45 CB PRO A 4 -8.084 2.021 -9.138 1.00 70.34 C ATOM 46 CG PRO A 4 -8.588 3.193 -9.912 1.00 43.34 C ATOM 47 CD PRO A 4 -9.234 4.108 -8.901 1.00 34.24 C ATOM 0 HA PRO A 4 -7.775 1.901 -6.950 1.00 73.25 H new ATOM 0 HB2 PRO A 4 -7.242 1.546 -9.642 1.00 70.34 H new ATOM 0 HB3 PRO A 4 -8.857 1.261 -9.023 1.00 70.34 H new ATOM 0 HG2 PRO A 4 -7.773 3.698 -10.432 1.00 43.34 H new ATOM 0 HG3 PRO A 4 -9.305 2.881 -10.671 1.00 43.34 H new ATOM 0 HD2 PRO A 4 -9.100 5.157 -9.166 1.00 34.24 H new ATOM 0 HD3 PRO A 4 -10.307 3.932 -8.829 1.00 34.24 H new ATOM 55 N THR A 5 -5.450 2.491 -6.747 1.00 12.21 N ATOM 56 CA THR A 5 -4.015 2.784 -6.589 1.00 64.14 C ATOM 57 C THR A 5 -3.192 1.493 -6.443 1.00 2.31 C ATOM 58 O THR A 5 -3.433 0.699 -5.537 1.00 61.54 O ATOM 59 CB THR A 5 -3.753 3.679 -5.346 1.00 43.35 C ATOM 60 OG1 THR A 5 -4.510 4.899 -5.433 1.00 20.21 O ATOM 61 CG2 THR A 5 -2.271 4.016 -5.208 1.00 70.14 C ATOM 0 H THR A 5 -5.838 1.901 -6.011 1.00 12.21 H new ATOM 0 HA THR A 5 -3.706 3.313 -7.490 1.00 64.14 H new ATOM 0 HB THR A 5 -4.068 3.116 -4.467 1.00 43.35 H new ATOM 0 HG1 THR A 5 -4.215 5.412 -6.214 1.00 20.21 H new ATOM 0 HG21 THR A 5 -2.121 4.643 -4.329 1.00 70.14 H new ATOM 0 HG22 THR A 5 -1.697 3.096 -5.099 1.00 70.14 H new ATOM 0 HG23 THR A 5 -1.935 4.550 -6.097 1.00 70.14 H new ATOM 69 N VAL A 6 -2.218 1.287 -7.329 1.00 61.41 N ATOM 70 CA VAL A 6 -1.364 0.093 -7.273 1.00 33.32 C ATOM 71 C VAL A 6 -0.021 0.392 -6.576 1.00 34.23 C ATOM 72 O VAL A 6 0.790 1.192 -7.054 1.00 41.42 O ATOM 73 CB VAL A 6 -1.112 -0.503 -8.690 1.00 31.42 C ATOM 74 CG1 VAL A 6 -0.444 0.511 -9.621 1.00 1.24 C ATOM 75 CG2 VAL A 6 -0.286 -1.788 -8.600 1.00 63.11 C ATOM 0 H VAL A 6 -1.998 1.927 -8.093 1.00 61.41 H new ATOM 0 HA VAL A 6 -1.901 -0.650 -6.683 1.00 33.32 H new ATOM 0 HB VAL A 6 -2.083 -0.748 -9.119 1.00 31.42 H new ATOM 0 HG11 VAL A 6 -0.285 0.057 -10.599 1.00 1.24 H new ATOM 0 HG12 VAL A 6 -1.086 1.386 -9.727 1.00 1.24 H new ATOM 0 HG13 VAL A 6 0.515 0.813 -9.201 1.00 1.24 H new ATOM 0 HG21 VAL A 6 -0.123 -2.186 -9.601 1.00 63.11 H new ATOM 0 HG22 VAL A 6 0.675 -1.571 -8.134 1.00 63.11 H new ATOM 0 HG23 VAL A 6 -0.822 -2.524 -8.000 1.00 63.11 H new ATOM 85 N ILE A 7 0.198 -0.240 -5.426 1.00 21.31 N ATOM 86 CA ILE A 7 1.442 -0.070 -4.670 1.00 53.51 C ATOM 87 C ILE A 7 2.453 -1.173 -5.017 1.00 40.41 C ATOM 88 O ILE A 7 2.201 -2.358 -4.788 1.00 22.24 O ATOM 89 CB ILE A 7 1.181 -0.074 -3.141 1.00 53.44 C ATOM 90 CG1 ILE A 7 0.217 1.064 -2.758 1.00 65.13 C ATOM 91 CG2 ILE A 7 2.496 0.043 -2.365 1.00 73.51 C ATOM 92 CD1 ILE A 7 -0.095 1.136 -1.276 1.00 24.12 C ATOM 0 H ILE A 7 -0.471 -0.877 -4.994 1.00 21.31 H new ATOM 0 HA ILE A 7 1.857 0.898 -4.952 1.00 53.51 H new ATOM 0 HB ILE A 7 0.716 -1.023 -2.874 1.00 53.44 H new ATOM 0 HG12 ILE A 7 0.648 2.014 -3.074 1.00 65.13 H new ATOM 0 HG13 ILE A 7 -0.715 0.938 -3.309 1.00 65.13 H new ATOM 0 HG21 ILE A 7 2.289 0.038 -1.295 1.00 73.51 H new ATOM 0 HG22 ILE A 7 3.141 -0.800 -2.613 1.00 73.51 H new ATOM 0 HG23 ILE A 7 2.995 0.974 -2.634 1.00 73.51 H new ATOM 0 HD11 ILE A 7 -0.780 1.963 -1.088 1.00 24.12 H new ATOM 0 HD12 ILE A 7 -0.557 0.202 -0.956 1.00 24.12 H new ATOM 0 HD13 ILE A 7 0.827 1.295 -0.717 1.00 24.12 H new ATOM 104 N THR A 8 3.593 -0.773 -5.569 1.00 5.11 N ATOM 105 CA THR A 8 4.647 -1.717 -5.959 1.00 11.21 C ATOM 106 C THR A 8 5.737 -1.786 -4.882 1.00 42.32 C ATOM 107 O THR A 8 6.326 -0.765 -4.525 1.00 71.20 O ATOM 108 CB THR A 8 5.293 -1.305 -7.303 1.00 50.14 C ATOM 109 OG1 THR A 8 4.272 -1.062 -8.291 1.00 35.22 O ATOM 110 CG2 THR A 8 6.251 -2.382 -7.806 1.00 51.23 C ATOM 0 H THR A 8 3.817 0.204 -5.760 1.00 5.11 H new ATOM 0 HA THR A 8 4.182 -2.697 -6.071 1.00 11.21 H new ATOM 0 HB THR A 8 5.861 -0.390 -7.136 1.00 50.14 H new ATOM 0 HG1 THR A 8 4.691 -0.800 -9.137 1.00 35.22 H new ATOM 0 HG21 THR A 8 6.690 -2.065 -8.752 1.00 51.23 H new ATOM 0 HG22 THR A 8 7.042 -2.537 -7.072 1.00 51.23 H new ATOM 0 HG23 THR A 8 5.706 -3.314 -7.953 1.00 51.23 H new ATOM 118 N LEU A 9 6.006 -2.986 -4.369 1.00 62.13 N ATOM 119 CA LEU A 9 6.979 -3.165 -3.283 1.00 12.30 C ATOM 120 C LEU A 9 8.427 -3.259 -3.800 1.00 12.13 C ATOM 121 O LEU A 9 8.674 -3.297 -5.005 1.00 34.22 O ATOM 122 CB LEU A 9 6.638 -4.417 -2.460 1.00 33.34 C ATOM 123 CG LEU A 9 5.220 -4.449 -1.866 1.00 15.55 C ATOM 124 CD1 LEU A 9 5.006 -5.720 -1.050 1.00 74.14 C ATOM 125 CD2 LEU A 9 4.957 -3.209 -1.013 1.00 13.44 C ATOM 0 H LEU A 9 5.566 -3.850 -4.685 1.00 62.13 H new ATOM 0 HA LEU A 9 6.914 -2.280 -2.650 1.00 12.30 H new ATOM 0 HB2 LEU A 9 6.768 -5.294 -3.094 1.00 33.34 H new ATOM 0 HB3 LEU A 9 7.357 -4.503 -1.645 1.00 33.34 H new ATOM 0 HG LEU A 9 4.508 -4.448 -2.691 1.00 15.55 H new ATOM 0 HD11 LEU A 9 3.997 -5.723 -0.639 1.00 74.14 H new ATOM 0 HD12 LEU A 9 5.139 -6.591 -1.692 1.00 74.14 H new ATOM 0 HD13 LEU A 9 5.730 -5.756 -0.236 1.00 74.14 H new ATOM 0 HD21 LEU A 9 3.948 -3.256 -0.604 1.00 13.44 H new ATOM 0 HD22 LEU A 9 5.678 -3.170 -0.196 1.00 13.44 H new ATOM 0 HD23 LEU A 9 5.058 -2.315 -1.629 1.00 13.44 H new ATOM 137 N ASN A 10 9.372 -3.306 -2.860 1.00 11.23 N ATOM 138 CA ASN A 10 10.812 -3.335 -3.161 1.00 74.43 C ATOM 139 C ASN A 10 11.198 -4.467 -4.134 1.00 15.30 C ATOM 140 O ASN A 10 11.973 -4.257 -5.068 1.00 15.52 O ATOM 141 CB ASN A 10 11.595 -3.475 -1.848 1.00 34.23 C ATOM 142 CG ASN A 10 13.101 -3.547 -2.052 1.00 14.14 C ATOM 143 OD1 ASN A 10 13.670 -4.625 -2.192 1.00 41.33 O ATOM 144 ND2 ASN A 10 13.760 -2.406 -2.059 1.00 11.13 N ATOM 0 H ASN A 10 9.163 -3.325 -1.862 1.00 11.23 H new ATOM 0 HA ASN A 10 11.066 -2.399 -3.659 1.00 74.43 H new ATOM 0 HB2 ASN A 10 11.363 -2.628 -1.202 1.00 34.23 H new ATOM 0 HB3 ASN A 10 11.262 -4.373 -1.328 1.00 34.23 H new ATOM 0 HD21 ASN A 10 14.772 -2.403 -2.183 1.00 11.13 H new ATOM 0 HD22 ASN A 10 13.258 -1.526 -1.940 1.00 11.13 H new ATOM 151 N ASP A 11 10.655 -5.660 -3.913 1.00 74.42 N ATOM 152 CA ASP A 11 10.959 -6.821 -4.758 1.00 34.22 C ATOM 153 C ASP A 11 10.229 -6.739 -6.112 1.00 13.42 C ATOM 154 O ASP A 11 10.668 -7.318 -7.109 1.00 21.34 O ATOM 155 CB ASP A 11 10.561 -8.106 -4.028 1.00 15.40 C ATOM 156 CG ASP A 11 9.061 -8.202 -3.817 1.00 35.04 C ATOM 157 OD1 ASP A 11 8.502 -7.354 -3.090 1.00 35.42 O ATOM 158 OD2 ASP A 11 8.430 -9.110 -4.396 1.00 14.31 O ATOM 0 H ASP A 11 10.000 -5.853 -3.155 1.00 74.42 H new ATOM 0 HA ASP A 11 12.031 -6.826 -4.956 1.00 34.22 H new ATOM 0 HB2 ASP A 11 10.902 -8.968 -4.601 1.00 15.40 H new ATOM 0 HB3 ASP A 11 11.066 -8.145 -3.063 1.00 15.40 H new ATOM 163 N GLY A 12 9.120 -6.000 -6.141 1.00 32.22 N ATOM 164 CA GLY A 12 8.301 -5.903 -7.348 1.00 3.21 C ATOM 165 C GLY A 12 6.863 -6.374 -7.141 1.00 65.33 C ATOM 166 O GLY A 12 6.028 -6.244 -8.038 1.00 32.33 O ATOM 0 H GLY A 12 8.770 -5.463 -5.348 1.00 32.22 H new ATOM 0 HA2 GLY A 12 8.291 -4.868 -7.690 1.00 3.21 H new ATOM 0 HA3 GLY A 12 8.760 -6.496 -8.139 1.00 3.21 H new ATOM 170 N ARG A 13 6.575 -6.932 -5.964 1.00 75.32 N ATOM 171 CA ARG A 13 5.211 -7.353 -5.614 1.00 0.04 C ATOM 172 C ARG A 13 4.237 -6.160 -5.645 1.00 51.54 C ATOM 173 O ARG A 13 4.373 -5.221 -4.863 1.00 0.23 O ATOM 174 CB ARG A 13 5.204 -7.997 -4.218 1.00 21.21 C ATOM 175 CG ARG A 13 3.820 -8.427 -3.736 1.00 74.34 C ATOM 176 CD ARG A 13 3.869 -9.024 -2.332 1.00 50.23 C ATOM 177 NE ARG A 13 2.533 -9.329 -1.819 1.00 52.30 N ATOM 178 CZ ARG A 13 2.282 -9.695 -0.590 1.00 71.20 C ATOM 179 NH1 ARG A 13 3.248 -9.866 0.259 1.00 4.01 N ATOM 180 NH2 ARG A 13 1.061 -9.910 -0.219 1.00 40.12 N ATOM 0 H ARG A 13 7.266 -7.104 -5.234 1.00 75.32 H new ATOM 0 HA ARG A 13 4.880 -8.083 -6.353 1.00 0.04 H new ATOM 0 HB2 ARG A 13 5.860 -8.867 -4.228 1.00 21.21 H new ATOM 0 HB3 ARG A 13 5.623 -7.290 -3.502 1.00 21.21 H new ATOM 0 HG2 ARG A 13 3.150 -7.568 -3.742 1.00 74.34 H new ATOM 0 HG3 ARG A 13 3.405 -9.160 -4.428 1.00 74.34 H new ATOM 0 HD2 ARG A 13 4.469 -9.934 -2.346 1.00 50.23 H new ATOM 0 HD3 ARG A 13 4.365 -8.326 -1.658 1.00 50.23 H new ATOM 0 HE ARG A 13 1.746 -9.251 -2.463 1.00 52.30 H new ATOM 0 HH11 ARG A 13 4.214 -9.715 -0.031 1.00 4.01 H new ATOM 0 HH12 ARG A 13 3.041 -10.152 1.216 1.00 4.01 H new ATOM 0 HH21 ARG A 13 0.298 -9.794 -0.885 1.00 40.12 H new ATOM 0 HH22 ARG A 13 0.862 -10.196 0.740 1.00 40.12 H new ATOM 194 N GLU A 14 3.262 -6.199 -6.550 1.00 52.13 N ATOM 195 CA GLU A 14 2.294 -5.102 -6.694 1.00 33.44 C ATOM 196 C GLU A 14 0.925 -5.473 -6.107 1.00 52.02 C ATOM 197 O GLU A 14 0.372 -6.530 -6.417 1.00 33.00 O ATOM 198 CB GLU A 14 2.124 -4.732 -8.175 1.00 42.43 C ATOM 199 CG GLU A 14 3.423 -4.340 -8.865 1.00 0.24 C ATOM 200 CD GLU A 14 3.220 -3.896 -10.304 1.00 1.00 C ATOM 201 OE1 GLU A 14 2.905 -4.751 -11.159 1.00 5.04 O ATOM 202 OE2 GLU A 14 3.374 -2.690 -10.591 1.00 60.13 O ATOM 0 H GLU A 14 3.117 -6.975 -7.196 1.00 52.13 H new ATOM 0 HA GLU A 14 2.687 -4.249 -6.141 1.00 33.44 H new ATOM 0 HB2 GLU A 14 1.685 -5.578 -8.703 1.00 42.43 H new ATOM 0 HB3 GLU A 14 1.418 -3.905 -8.254 1.00 42.43 H new ATOM 0 HG2 GLU A 14 3.896 -3.534 -8.305 1.00 0.24 H new ATOM 0 HG3 GLU A 14 4.109 -5.187 -8.845 1.00 0.24 H new ATOM 209 N ILE A 15 0.378 -4.593 -5.270 1.00 75.30 N ATOM 210 CA ILE A 15 -0.964 -4.784 -4.709 1.00 74.11 C ATOM 211 C ILE A 15 -1.874 -3.599 -5.071 1.00 31.40 C ATOM 212 O ILE A 15 -1.487 -2.439 -4.926 1.00 41.25 O ATOM 213 CB ILE A 15 -0.924 -4.951 -3.167 1.00 41.41 C ATOM 214 CG1 ILE A 15 0.049 -6.079 -2.771 1.00 33.42 C ATOM 215 CG2 ILE A 15 -2.328 -5.235 -2.627 1.00 13.41 C ATOM 216 CD1 ILE A 15 0.171 -6.292 -1.275 1.00 25.13 C ATOM 0 H ILE A 15 0.842 -3.738 -4.963 1.00 75.30 H new ATOM 0 HA ILE A 15 -1.366 -5.699 -5.143 1.00 74.11 H new ATOM 0 HB ILE A 15 -0.566 -4.021 -2.726 1.00 41.41 H new ATOM 0 HG12 ILE A 15 -0.281 -7.009 -3.234 1.00 33.42 H new ATOM 0 HG13 ILE A 15 1.035 -5.853 -3.177 1.00 33.42 H new ATOM 0 HG21 ILE A 15 -2.285 -5.350 -1.544 1.00 13.41 H new ATOM 0 HG22 ILE A 15 -2.989 -4.405 -2.878 1.00 13.41 H new ATOM 0 HG23 ILE A 15 -2.711 -6.152 -3.074 1.00 13.41 H new ATOM 0 HD11 ILE A 15 0.874 -7.102 -1.079 1.00 25.13 H new ATOM 0 HD12 ILE A 15 0.532 -5.377 -0.805 1.00 25.13 H new ATOM 0 HD13 ILE A 15 -0.805 -6.550 -0.864 1.00 25.13 H new ATOM 228 N GLN A 16 -3.079 -3.895 -5.549 1.00 65.13 N ATOM 229 CA GLN A 16 -4.020 -2.862 -5.995 1.00 42.01 C ATOM 230 C GLN A 16 -5.066 -2.540 -4.913 1.00 72.33 C ATOM 231 O GLN A 16 -5.753 -3.430 -4.405 1.00 11.25 O ATOM 232 CB GLN A 16 -4.706 -3.320 -7.290 1.00 62.53 C ATOM 233 CG GLN A 16 -3.733 -3.568 -8.442 1.00 45.11 C ATOM 234 CD GLN A 16 -4.397 -4.194 -9.658 1.00 20.42 C ATOM 235 OE1 GLN A 16 -4.459 -5.412 -9.787 1.00 23.55 O ATOM 236 NE2 GLN A 16 -4.889 -3.370 -10.557 1.00 35.35 N ATOM 0 H GLN A 16 -3.432 -4.848 -5.639 1.00 65.13 H new ATOM 0 HA GLN A 16 -3.460 -1.946 -6.184 1.00 42.01 H new ATOM 0 HB2 GLN A 16 -5.263 -4.236 -7.092 1.00 62.53 H new ATOM 0 HB3 GLN A 16 -5.431 -2.565 -7.594 1.00 62.53 H new ATOM 0 HG2 GLN A 16 -3.274 -2.623 -8.732 1.00 45.11 H new ATOM 0 HG3 GLN A 16 -2.930 -4.220 -8.098 1.00 45.11 H new ATOM 0 HE21 GLN A 16 -4.820 -2.362 -10.417 1.00 35.35 H new ATOM 0 HE22 GLN A 16 -5.340 -3.739 -11.394 1.00 35.35 H new ATOM 245 N ALA A 17 -5.174 -1.260 -4.569 1.00 74.41 N ATOM 246 CA ALA A 17 -6.127 -0.791 -3.560 1.00 0.44 C ATOM 247 C ALA A 17 -7.325 -0.068 -4.203 1.00 24.35 C ATOM 248 O ALA A 17 -7.201 0.530 -5.275 1.00 73.32 O ATOM 249 CB ALA A 17 -5.417 0.131 -2.571 1.00 13.32 C ATOM 0 H ALA A 17 -4.606 -0.518 -4.979 1.00 74.41 H new ATOM 0 HA ALA A 17 -6.517 -1.660 -3.030 1.00 0.44 H new ATOM 0 HB1 ALA A 17 -6.129 0.478 -1.822 1.00 13.32 H new ATOM 0 HB2 ALA A 17 -4.610 -0.414 -2.080 1.00 13.32 H new ATOM 0 HB3 ALA A 17 -5.004 0.988 -3.104 1.00 13.32 H new ATOM 255 N VAL A 18 -8.484 -0.131 -3.543 1.00 62.23 N ATOM 256 CA VAL A 18 -9.704 0.536 -4.037 1.00 73.12 C ATOM 257 C VAL A 18 -9.778 2.008 -3.589 1.00 72.35 C ATOM 258 O VAL A 18 -10.550 2.800 -4.135 1.00 13.21 O ATOM 259 CB VAL A 18 -10.985 -0.206 -3.575 1.00 3.15 C ATOM 260 CG1 VAL A 18 -11.052 -1.605 -4.186 1.00 4.41 C ATOM 261 CG2 VAL A 18 -11.053 -0.277 -2.051 1.00 50.13 C ATOM 0 H VAL A 18 -8.609 -0.635 -2.665 1.00 62.23 H new ATOM 0 HA VAL A 18 -9.648 0.506 -5.125 1.00 73.12 H new ATOM 0 HB VAL A 18 -11.848 0.360 -3.926 1.00 3.15 H new ATOM 0 HG11 VAL A 18 -11.959 -2.107 -3.848 1.00 4.41 H new ATOM 0 HG12 VAL A 18 -11.064 -1.527 -5.273 1.00 4.41 H new ATOM 0 HG13 VAL A 18 -10.181 -2.181 -3.873 1.00 4.41 H new ATOM 0 HG21 VAL A 18 -11.960 -0.802 -1.751 1.00 50.13 H new ATOM 0 HG22 VAL A 18 -10.182 -0.812 -1.672 1.00 50.13 H new ATOM 0 HG23 VAL A 18 -11.065 0.732 -1.640 1.00 50.13 H new ATOM 271 N ASP A 19 -8.985 2.360 -2.581 1.00 44.42 N ATOM 272 CA ASP A 19 -8.864 3.748 -2.127 1.00 12.13 C ATOM 273 C ASP A 19 -7.413 4.077 -1.729 1.00 12.42 C ATOM 274 O ASP A 19 -6.546 3.201 -1.725 1.00 13.11 O ATOM 275 CB ASP A 19 -9.853 4.054 -0.986 1.00 0.23 C ATOM 276 CG ASP A 19 -9.954 2.949 0.055 1.00 71.42 C ATOM 277 OD1 ASP A 19 -8.983 2.738 0.808 1.00 13.11 O ATOM 278 OD2 ASP A 19 -11.027 2.312 0.147 1.00 40.01 O ATOM 0 H ASP A 19 -8.411 1.699 -2.057 1.00 44.42 H new ATOM 0 HA ASP A 19 -9.128 4.396 -2.962 1.00 12.13 H new ATOM 0 HB2 ASP A 19 -9.549 4.978 -0.493 1.00 0.23 H new ATOM 0 HB3 ASP A 19 -10.841 4.230 -1.412 1.00 0.23 H new ATOM 283 N THR A 20 -7.157 5.340 -1.391 1.00 12.44 N ATOM 284 CA THR A 20 -5.783 5.829 -1.190 1.00 4.52 C ATOM 285 C THR A 20 -5.201 5.395 0.168 1.00 23.22 C ATOM 286 O THR A 20 -5.905 5.361 1.180 1.00 5.11 O ATOM 287 CB THR A 20 -5.720 7.372 -1.291 1.00 15.14 C ATOM 288 OG1 THR A 20 -6.579 7.970 -0.307 1.00 21.33 O ATOM 289 CG2 THR A 20 -6.133 7.846 -2.682 1.00 61.30 C ATOM 0 H THR A 20 -7.879 6.047 -1.249 1.00 12.44 H new ATOM 0 HA THR A 20 -5.183 5.382 -1.983 1.00 4.52 H new ATOM 0 HB THR A 20 -4.690 7.678 -1.109 1.00 15.14 H new ATOM 0 HG1 THR A 20 -6.529 8.946 -0.379 1.00 21.33 H new ATOM 0 HG21 THR A 20 -6.080 8.934 -2.726 1.00 61.30 H new ATOM 0 HG22 THR A 20 -5.461 7.419 -3.426 1.00 61.30 H new ATOM 0 HG23 THR A 20 -7.154 7.524 -2.888 1.00 61.30 H new ATOM 297 N PRO A 21 -3.892 5.058 0.204 1.00 51.43 N ATOM 298 CA PRO A 21 -3.231 4.541 1.419 1.00 12.30 C ATOM 299 C PRO A 21 -2.912 5.621 2.477 1.00 13.25 C ATOM 300 O PRO A 21 -2.797 6.809 2.168 1.00 11.20 O ATOM 301 CB PRO A 21 -1.934 3.938 0.867 1.00 63.55 C ATOM 302 CG PRO A 21 -1.622 4.765 -0.336 1.00 1.24 C ATOM 303 CD PRO A 21 -2.952 5.144 -0.939 1.00 71.20 C ATOM 0 HA PRO A 21 -3.876 3.841 1.950 1.00 12.30 H new ATOM 0 HB2 PRO A 21 -1.130 3.986 1.601 1.00 63.55 H new ATOM 0 HB3 PRO A 21 -2.064 2.888 0.604 1.00 63.55 H new ATOM 0 HG2 PRO A 21 -1.051 5.652 -0.062 1.00 1.24 H new ATOM 0 HG3 PRO A 21 -1.017 4.204 -1.048 1.00 1.24 H new ATOM 0 HD2 PRO A 21 -2.928 6.148 -1.363 1.00 71.20 H new ATOM 0 HD3 PRO A 21 -3.236 4.465 -1.743 1.00 71.20 H new ATOM 311 N LYS A 22 -2.762 5.183 3.727 1.00 1.42 N ATOM 312 CA LYS A 22 -2.409 6.065 4.849 1.00 54.13 C ATOM 313 C LYS A 22 -1.041 5.694 5.445 1.00 61.40 C ATOM 314 O LYS A 22 -0.823 4.560 5.867 1.00 74.35 O ATOM 315 CB LYS A 22 -3.492 5.977 5.943 1.00 73.14 C ATOM 316 CG LYS A 22 -3.069 6.556 7.297 1.00 15.15 C ATOM 317 CD LYS A 22 -4.202 6.513 8.325 1.00 70.22 C ATOM 318 CE LYS A 22 -3.711 6.864 9.730 1.00 20.02 C ATOM 319 NZ LYS A 22 -2.833 5.803 10.297 1.00 50.14 N ATOM 0 H LYS A 22 -2.881 4.206 3.995 1.00 1.42 H new ATOM 0 HA LYS A 22 -2.349 7.085 4.470 1.00 54.13 H new ATOM 0 HB2 LYS A 22 -4.383 6.502 5.599 1.00 73.14 H new ATOM 0 HB3 LYS A 22 -3.770 4.932 6.079 1.00 73.14 H new ATOM 0 HG2 LYS A 22 -2.214 5.997 7.678 1.00 15.15 H new ATOM 0 HG3 LYS A 22 -2.742 7.587 7.163 1.00 15.15 H new ATOM 0 HD2 LYS A 22 -4.986 7.210 8.030 1.00 70.22 H new ATOM 0 HD3 LYS A 22 -4.647 5.518 8.334 1.00 70.22 H new ATOM 0 HE2 LYS A 22 -3.165 7.807 9.698 1.00 20.02 H new ATOM 0 HE3 LYS A 22 -4.568 7.014 10.386 1.00 20.02 H new ATOM 0 HZ1 LYS A 22 -3.280 5.399 11.145 1.00 50.14 H new ATOM 0 HZ2 LYS A 22 -2.692 5.054 9.589 1.00 50.14 H new ATOM 0 HZ3 LYS A 22 -1.913 6.214 10.553 1.00 50.14 H new ATOM 333 N TYR A 23 -0.124 6.654 5.481 1.00 71.35 N ATOM 334 CA TYR A 23 1.162 6.464 6.158 1.00 0.53 C ATOM 335 C TYR A 23 1.001 6.710 7.666 1.00 22.21 C ATOM 336 O TYR A 23 0.703 7.825 8.096 1.00 22.43 O ATOM 337 CB TYR A 23 2.220 7.404 5.561 1.00 22.53 C ATOM 338 CG TYR A 23 3.559 7.387 6.283 1.00 4.32 C ATOM 339 CD1 TYR A 23 4.291 6.211 6.427 1.00 23.01 C ATOM 340 CD2 TYR A 23 4.094 8.557 6.810 1.00 70.32 C ATOM 341 CE1 TYR A 23 5.513 6.207 7.076 1.00 0.12 C ATOM 342 CE2 TYR A 23 5.311 8.560 7.458 1.00 41.44 C ATOM 343 CZ TYR A 23 6.018 7.385 7.589 1.00 2.35 C ATOM 344 OH TYR A 23 7.238 7.391 8.229 1.00 24.53 O ATOM 0 H TYR A 23 -0.243 7.572 5.051 1.00 71.35 H new ATOM 0 HA TYR A 23 1.496 5.437 6.009 1.00 0.53 H new ATOM 0 HB2 TYR A 23 2.381 7.133 4.517 1.00 22.53 H new ATOM 0 HB3 TYR A 23 1.830 8.422 5.570 1.00 22.53 H new ATOM 0 HD1 TYR A 23 3.899 5.288 6.026 1.00 23.01 H new ATOM 0 HD2 TYR A 23 3.545 9.482 6.710 1.00 70.32 H new ATOM 0 HE1 TYR A 23 6.069 5.287 7.181 1.00 0.12 H new ATOM 0 HE2 TYR A 23 5.708 9.480 7.861 1.00 41.44 H new ATOM 0 HH TYR A 23 7.446 8.301 8.528 1.00 24.53 H new ATOM 354 N ASP A 24 1.182 5.660 8.461 1.00 74.50 N ATOM 355 CA ASP A 24 0.959 5.734 9.906 1.00 63.41 C ATOM 356 C ASP A 24 2.278 5.942 10.673 1.00 74.42 C ATOM 357 O ASP A 24 3.081 5.019 10.815 1.00 11.44 O ATOM 358 CB ASP A 24 0.252 4.459 10.380 1.00 42.05 C ATOM 359 CG ASP A 24 -0.120 4.517 11.848 1.00 65.31 C ATOM 360 OD1 ASP A 24 -0.956 5.368 12.216 1.00 53.23 O ATOM 361 OD2 ASP A 24 0.415 3.714 12.636 1.00 21.14 O ATOM 0 H ASP A 24 1.484 4.744 8.130 1.00 74.50 H new ATOM 0 HA ASP A 24 0.326 6.597 10.114 1.00 63.41 H new ATOM 0 HB2 ASP A 24 -0.648 4.304 9.786 1.00 42.05 H new ATOM 0 HB3 ASP A 24 0.901 3.601 10.206 1.00 42.05 H new ATOM 366 N GLU A 25 2.483 7.163 11.167 1.00 63.24 N ATOM 367 CA GLU A 25 3.700 7.530 11.907 1.00 43.32 C ATOM 368 C GLU A 25 3.867 6.696 13.193 1.00 11.14 C ATOM 369 O GLU A 25 4.985 6.433 13.640 1.00 45.11 O ATOM 370 CB GLU A 25 3.643 9.025 12.256 1.00 52.31 C ATOM 371 CG GLU A 25 4.863 9.551 13.002 1.00 40.54 C ATOM 372 CD GLU A 25 4.698 11.005 13.411 1.00 23.22 C ATOM 373 OE1 GLU A 25 5.031 11.897 12.607 1.00 4.23 O ATOM 374 OE2 GLU A 25 4.201 11.262 14.528 1.00 11.12 O ATOM 0 H GLU A 25 1.814 7.927 11.068 1.00 63.24 H new ATOM 0 HA GLU A 25 4.561 7.322 11.272 1.00 43.32 H new ATOM 0 HB2 GLU A 25 3.524 9.595 11.335 1.00 52.31 H new ATOM 0 HB3 GLU A 25 2.756 9.209 12.862 1.00 52.31 H new ATOM 0 HG2 GLU A 25 5.035 8.942 13.890 1.00 40.54 H new ATOM 0 HG3 GLU A 25 5.745 9.450 12.370 1.00 40.54 H new ATOM 381 N GLU A 26 2.746 6.273 13.769 1.00 25.10 N ATOM 382 CA GLU A 26 2.751 5.532 15.037 1.00 12.15 C ATOM 383 C GLU A 26 3.430 4.159 14.905 1.00 23.51 C ATOM 384 O GLU A 26 4.369 3.846 15.640 1.00 44.02 O ATOM 385 CB GLU A 26 1.314 5.347 15.537 1.00 44.20 C ATOM 386 CG GLU A 26 0.534 6.649 15.680 1.00 2.12 C ATOM 387 CD GLU A 26 1.191 7.632 16.636 1.00 52.24 C ATOM 388 OE1 GLU A 26 1.279 7.325 17.843 1.00 3.30 O ATOM 389 OE2 GLU A 26 1.629 8.711 16.183 1.00 3.33 O ATOM 0 H GLU A 26 1.816 6.429 13.380 1.00 25.10 H new ATOM 0 HA GLU A 26 3.326 6.118 15.754 1.00 12.15 H new ATOM 0 HB2 GLU A 26 0.782 4.691 14.848 1.00 44.20 H new ATOM 0 HB3 GLU A 26 1.339 4.842 16.503 1.00 44.20 H new ATOM 0 HG2 GLU A 26 0.433 7.116 14.700 1.00 2.12 H new ATOM 0 HG3 GLU A 26 -0.473 6.426 16.032 1.00 2.12 H new ATOM 396 N SER A 27 2.956 3.346 13.964 1.00 31.14 N ATOM 397 CA SER A 27 3.489 1.988 13.763 1.00 10.34 C ATOM 398 C SER A 27 4.551 1.944 12.650 1.00 74.52 C ATOM 399 O SER A 27 5.324 0.989 12.557 1.00 43.21 O ATOM 400 CB SER A 27 2.351 1.014 13.426 1.00 40.43 C ATOM 401 OG SER A 27 1.362 0.986 14.448 1.00 74.14 O ATOM 0 H SER A 27 2.203 3.598 13.324 1.00 31.14 H new ATOM 0 HA SER A 27 3.967 1.688 14.696 1.00 10.34 H new ATOM 0 HB2 SER A 27 1.890 1.305 12.482 1.00 40.43 H new ATOM 0 HB3 SER A 27 2.758 0.013 13.286 1.00 40.43 H new ATOM 0 HG SER A 27 0.653 0.357 14.200 1.00 74.14 H new ATOM 407 N GLY A 28 4.578 2.974 11.803 1.00 54.04 N ATOM 408 CA GLY A 28 5.569 3.046 10.726 1.00 34.54 C ATOM 409 C GLY A 28 5.162 2.299 9.454 1.00 53.35 C ATOM 410 O GLY A 28 5.982 2.106 8.553 1.00 3.20 O ATOM 0 H GLY A 28 3.933 3.763 11.840 1.00 54.04 H new ATOM 0 HA2 GLY A 28 5.747 4.093 10.479 1.00 34.54 H new ATOM 0 HA3 GLY A 28 6.513 2.639 11.087 1.00 34.54 H new ATOM 414 N PHE A 29 3.902 1.873 9.379 1.00 1.01 N ATOM 415 CA PHE A 29 3.407 1.108 8.224 1.00 4.13 C ATOM 416 C PHE A 29 2.592 1.980 7.255 1.00 11.21 C ATOM 417 O PHE A 29 2.173 3.092 7.585 1.00 62.12 O ATOM 418 CB PHE A 29 2.520 -0.061 8.689 1.00 11.04 C ATOM 419 CG PHE A 29 3.202 -1.044 9.612 1.00 14.21 C ATOM 420 CD1 PHE A 29 4.214 -1.869 9.148 1.00 3.54 C ATOM 421 CD2 PHE A 29 2.817 -1.149 10.940 1.00 71.13 C ATOM 422 CE1 PHE A 29 4.829 -2.776 9.989 1.00 60.34 C ATOM 423 CE2 PHE A 29 3.430 -2.053 11.785 1.00 34.12 C ATOM 424 CZ PHE A 29 4.437 -2.866 11.310 1.00 10.40 C ATOM 0 H PHE A 29 3.202 2.042 10.101 1.00 1.01 H new ATOM 0 HA PHE A 29 4.287 0.733 7.702 1.00 4.13 H new ATOM 0 HB2 PHE A 29 1.644 0.345 9.196 1.00 11.04 H new ATOM 0 HB3 PHE A 29 2.160 -0.598 7.811 1.00 11.04 H new ATOM 0 HD1 PHE A 29 4.526 -1.802 8.116 1.00 3.54 H new ATOM 0 HD2 PHE A 29 2.028 -0.516 11.318 1.00 71.13 H new ATOM 0 HE1 PHE A 29 5.616 -3.414 9.614 1.00 60.34 H new ATOM 0 HE2 PHE A 29 3.121 -2.123 12.817 1.00 34.12 H new ATOM 0 HZ PHE A 29 4.919 -3.572 11.970 1.00 10.40 H new ATOM 434 N TYR A 30 2.378 1.451 6.053 1.00 53.21 N ATOM 435 CA TYR A 30 1.407 2.005 5.107 1.00 51.53 C ATOM 436 C TYR A 30 0.124 1.166 5.120 1.00 1.25 C ATOM 437 O TYR A 30 0.158 -0.043 4.883 1.00 0.15 O ATOM 438 CB TYR A 30 1.981 2.052 3.681 1.00 22.32 C ATOM 439 CG TYR A 30 2.865 3.256 3.400 1.00 72.25 C ATOM 440 CD1 TYR A 30 4.220 3.259 3.721 1.00 13.02 C ATOM 441 CD2 TYR A 30 2.334 4.395 2.799 1.00 41.03 C ATOM 442 CE1 TYR A 30 5.015 4.361 3.451 1.00 52.44 C ATOM 443 CE2 TYR A 30 3.122 5.498 2.528 1.00 45.12 C ATOM 444 CZ TYR A 30 4.461 5.476 2.854 1.00 55.00 C ATOM 445 OH TYR A 30 5.251 6.575 2.584 1.00 41.14 O ATOM 0 H TYR A 30 2.870 0.628 5.706 1.00 53.21 H new ATOM 0 HA TYR A 30 1.180 3.025 5.418 1.00 51.53 H new ATOM 0 HB2 TYR A 30 2.558 1.144 3.504 1.00 22.32 H new ATOM 0 HB3 TYR A 30 1.155 2.049 2.970 1.00 22.32 H new ATOM 0 HD1 TYR A 30 4.658 2.389 4.188 1.00 13.02 H new ATOM 0 HD2 TYR A 30 1.286 4.417 2.540 1.00 41.03 H new ATOM 0 HE1 TYR A 30 6.064 4.348 3.707 1.00 52.44 H new ATOM 0 HE2 TYR A 30 2.691 6.372 2.063 1.00 45.12 H new ATOM 0 HH TYR A 30 4.707 7.273 2.162 1.00 41.14 H new ATOM 455 N GLU A 31 -0.999 1.814 5.405 1.00 50.23 N ATOM 456 CA GLU A 31 -2.295 1.137 5.468 1.00 32.23 C ATOM 457 C GLU A 31 -3.072 1.340 4.161 1.00 44.10 C ATOM 458 O GLU A 31 -3.375 2.470 3.786 1.00 64.30 O ATOM 459 CB GLU A 31 -3.118 1.698 6.636 1.00 15.22 C ATOM 460 CG GLU A 31 -2.364 1.755 7.960 1.00 13.54 C ATOM 461 CD GLU A 31 -3.247 2.206 9.111 1.00 60.43 C ATOM 462 OE1 GLU A 31 -3.992 1.365 9.654 1.00 73.45 O ATOM 463 OE2 GLU A 31 -3.199 3.396 9.480 1.00 42.42 O ATOM 0 H GLU A 31 -1.041 2.815 5.598 1.00 50.23 H new ATOM 0 HA GLU A 31 -2.121 0.071 5.617 1.00 32.23 H new ATOM 0 HB2 GLU A 31 -3.455 2.702 6.379 1.00 15.22 H new ATOM 0 HB3 GLU A 31 -4.010 1.085 6.765 1.00 15.22 H new ATOM 0 HG2 GLU A 31 -1.954 0.770 8.184 1.00 13.54 H new ATOM 0 HG3 GLU A 31 -1.519 2.437 7.865 1.00 13.54 H new ATOM 470 N PHE A 32 -3.395 0.252 3.473 1.00 32.45 N ATOM 471 CA PHE A 32 -4.140 0.341 2.214 1.00 54.12 C ATOM 472 C PHE A 32 -5.188 -0.771 2.100 1.00 40.04 C ATOM 473 O PHE A 32 -4.979 -1.897 2.563 1.00 32.42 O ATOM 474 CB PHE A 32 -3.183 0.318 1.009 1.00 42.30 C ATOM 475 CG PHE A 32 -2.254 -0.871 0.967 1.00 65.11 C ATOM 476 CD1 PHE A 32 -1.120 -0.913 1.770 1.00 43.51 C ATOM 477 CD2 PHE A 32 -2.505 -1.938 0.119 1.00 61.43 C ATOM 478 CE1 PHE A 32 -0.262 -1.994 1.726 1.00 21.31 C ATOM 479 CE2 PHE A 32 -1.649 -3.020 0.073 1.00 23.11 C ATOM 480 CZ PHE A 32 -0.526 -3.049 0.878 1.00 44.03 C ATOM 0 H PHE A 32 -3.157 -0.698 3.759 1.00 32.45 H new ATOM 0 HA PHE A 32 -4.670 1.293 2.212 1.00 54.12 H new ATOM 0 HB2 PHE A 32 -3.773 0.334 0.093 1.00 42.30 H new ATOM 0 HB3 PHE A 32 -2.585 1.229 1.019 1.00 42.30 H new ATOM 0 HD1 PHE A 32 -0.907 -0.090 2.436 1.00 43.51 H new ATOM 0 HD2 PHE A 32 -3.380 -1.923 -0.513 1.00 61.43 H new ATOM 0 HE1 PHE A 32 0.615 -2.013 2.355 1.00 21.31 H new ATOM 0 HE2 PHE A 32 -1.857 -3.845 -0.593 1.00 23.11 H new ATOM 0 HZ PHE A 32 0.143 -3.896 0.843 1.00 44.03 H new ATOM 490 N LYS A 33 -6.321 -0.437 1.491 1.00 54.31 N ATOM 491 CA LYS A 33 -7.442 -1.367 1.352 1.00 32.34 C ATOM 492 C LYS A 33 -7.409 -2.094 -0.004 1.00 40.22 C ATOM 493 O LYS A 33 -7.651 -1.492 -1.050 1.00 13.15 O ATOM 494 CB LYS A 33 -8.758 -0.601 1.505 1.00 72.25 C ATOM 495 CG LYS A 33 -9.998 -1.485 1.558 1.00 22.31 C ATOM 496 CD LYS A 33 -11.272 -0.648 1.541 1.00 44.12 C ATOM 497 CE LYS A 33 -11.322 0.338 2.703 1.00 70.40 C ATOM 498 NZ LYS A 33 -12.333 1.400 2.474 1.00 54.32 N ATOM 0 H LYS A 33 -6.490 0.481 1.081 1.00 54.31 H new ATOM 0 HA LYS A 33 -7.360 -2.123 2.133 1.00 32.34 H new ATOM 0 HB2 LYS A 33 -8.713 -0.004 2.416 1.00 72.25 H new ATOM 0 HB3 LYS A 33 -8.858 0.095 0.672 1.00 72.25 H new ATOM 0 HG2 LYS A 33 -9.997 -2.168 0.709 1.00 22.31 H new ATOM 0 HG3 LYS A 33 -9.974 -2.097 2.460 1.00 22.31 H new ATOM 0 HD2 LYS A 33 -11.335 -0.102 0.599 1.00 44.12 H new ATOM 0 HD3 LYS A 33 -12.139 -1.307 1.587 1.00 44.12 H new ATOM 0 HE2 LYS A 33 -11.556 -0.196 3.624 1.00 70.40 H new ATOM 0 HE3 LYS A 33 -10.340 0.792 2.838 1.00 70.40 H new ATOM 0 HZ1 LYS A 33 -12.340 2.053 3.284 1.00 54.32 H new ATOM 0 HZ2 LYS A 33 -12.095 1.925 1.608 1.00 54.32 H new ATOM 0 HZ3 LYS A 33 -13.273 0.968 2.370 1.00 54.32 H new ATOM 512 N GLN A 34 -7.126 -3.397 0.032 1.00 34.13 N ATOM 513 CA GLN A 34 -7.025 -4.226 -1.183 1.00 3.11 C ATOM 514 C GLN A 34 -8.339 -4.253 -1.986 1.00 22.43 C ATOM 515 O GLN A 34 -9.388 -3.829 -1.502 1.00 41.34 O ATOM 516 CB GLN A 34 -6.643 -5.665 -0.800 1.00 54.04 C ATOM 517 CG GLN A 34 -5.292 -5.792 -0.108 1.00 35.40 C ATOM 518 CD GLN A 34 -5.014 -7.209 0.370 1.00 4.10 C ATOM 519 OE1 GLN A 34 -4.460 -8.031 -0.355 1.00 45.03 O ATOM 520 NE2 GLN A 34 -5.404 -7.508 1.593 1.00 24.54 N ATOM 0 H GLN A 34 -6.960 -3.911 0.897 1.00 34.13 H new ATOM 0 HA GLN A 34 -6.256 -3.779 -1.813 1.00 3.11 H new ATOM 0 HB2 GLN A 34 -7.413 -6.071 -0.144 1.00 54.04 H new ATOM 0 HB3 GLN A 34 -6.636 -6.279 -1.701 1.00 54.04 H new ATOM 0 HG2 GLN A 34 -4.505 -5.483 -0.795 1.00 35.40 H new ATOM 0 HG3 GLN A 34 -5.258 -5.112 0.743 1.00 35.40 H new ATOM 0 HE21 GLN A 34 -5.861 -6.802 2.169 1.00 24.54 H new ATOM 0 HE22 GLN A 34 -5.248 -8.446 1.963 1.00 24.54 H new ATOM 529 N LEU A 35 -8.273 -4.789 -3.208 1.00 70.25 N ATOM 530 CA LEU A 35 -9.451 -4.909 -4.084 1.00 41.04 C ATOM 531 C LEU A 35 -10.628 -5.623 -3.392 1.00 64.01 C ATOM 532 O LEU A 35 -11.792 -5.345 -3.684 1.00 3.12 O ATOM 533 CB LEU A 35 -9.075 -5.660 -5.372 1.00 40.23 C ATOM 534 CG LEU A 35 -8.013 -4.975 -6.252 1.00 34.23 C ATOM 535 CD1 LEU A 35 -7.680 -5.838 -7.468 1.00 53.33 C ATOM 536 CD2 LEU A 35 -8.482 -3.584 -6.683 1.00 40.00 C ATOM 0 H LEU A 35 -7.412 -5.150 -3.619 1.00 70.25 H new ATOM 0 HA LEU A 35 -9.777 -3.897 -4.324 1.00 41.04 H new ATOM 0 HB2 LEU A 35 -8.713 -6.652 -5.101 1.00 40.23 H new ATOM 0 HB3 LEU A 35 -9.978 -5.802 -5.966 1.00 40.23 H new ATOM 0 HG LEU A 35 -7.105 -4.858 -5.661 1.00 34.23 H new ATOM 0 HD11 LEU A 35 -6.928 -5.335 -8.076 1.00 53.33 H new ATOM 0 HD12 LEU A 35 -7.293 -6.801 -7.136 1.00 53.33 H new ATOM 0 HD13 LEU A 35 -8.581 -5.994 -8.061 1.00 53.33 H new ATOM 0 HD21 LEU A 35 -7.717 -3.118 -7.304 1.00 40.00 H new ATOM 0 HD22 LEU A 35 -9.407 -3.672 -7.253 1.00 40.00 H new ATOM 0 HD23 LEU A 35 -8.657 -2.969 -5.800 1.00 40.00 H new ATOM 548 N ASP A 36 -10.324 -6.537 -2.472 1.00 25.04 N ATOM 549 CA ASP A 36 -11.366 -7.300 -1.769 1.00 45.50 C ATOM 550 C ASP A 36 -12.108 -6.430 -0.740 1.00 55.21 C ATOM 551 O ASP A 36 -13.157 -6.816 -0.221 1.00 31.30 O ATOM 552 CB ASP A 36 -10.751 -8.502 -1.040 1.00 72.44 C ATOM 553 CG ASP A 36 -9.483 -9.002 -1.697 1.00 3.41 C ATOM 554 OD1 ASP A 36 -8.405 -8.463 -1.369 1.00 60.32 O ATOM 555 OD2 ASP A 36 -9.551 -9.935 -2.516 1.00 53.14 O ATOM 0 H ASP A 36 -9.371 -6.770 -2.194 1.00 25.04 H new ATOM 0 HA ASP A 36 -12.076 -7.641 -2.523 1.00 45.50 H new ATOM 0 HB2 ASP A 36 -10.535 -8.223 -0.009 1.00 72.44 H new ATOM 0 HB3 ASP A 36 -11.480 -9.312 -1.005 1.00 72.44 H new ATOM 560 N GLY A 37 -11.559 -5.252 -0.459 1.00 0.24 N ATOM 561 CA GLY A 37 -12.078 -4.413 0.613 1.00 74.23 C ATOM 562 C GLY A 37 -11.414 -4.704 1.959 1.00 61.20 C ATOM 563 O GLY A 37 -11.897 -4.265 3.005 1.00 62.23 O ATOM 0 H GLY A 37 -10.759 -4.860 -0.956 1.00 0.24 H new ATOM 0 HA2 GLY A 37 -11.926 -3.365 0.356 1.00 74.23 H new ATOM 0 HA3 GLY A 37 -13.154 -4.566 0.702 1.00 74.23 H new ATOM 567 N LYS A 38 -10.300 -5.447 1.932 1.00 23.32 N ATOM 568 CA LYS A 38 -9.562 -5.795 3.155 1.00 14.30 C ATOM 569 C LYS A 38 -8.385 -4.836 3.389 1.00 4.52 C ATOM 570 O LYS A 38 -7.528 -4.667 2.519 1.00 14.51 O ATOM 571 CB LYS A 38 -9.016 -7.233 3.088 1.00 73.12 C ATOM 572 CG LYS A 38 -10.049 -8.295 2.719 1.00 54.02 C ATOM 573 CD LYS A 38 -9.549 -9.706 3.041 1.00 53.30 C ATOM 574 CE LYS A 38 -8.205 -10.030 2.386 1.00 4.33 C ATOM 575 NZ LYS A 38 -8.309 -10.200 0.910 1.00 25.30 N ATOM 0 H LYS A 38 -9.889 -5.819 1.076 1.00 23.32 H new ATOM 0 HA LYS A 38 -10.269 -5.712 3.981 1.00 14.30 H new ATOM 0 HB2 LYS A 38 -8.206 -7.265 2.359 1.00 73.12 H new ATOM 0 HB3 LYS A 38 -8.584 -7.488 4.056 1.00 73.12 H new ATOM 0 HG2 LYS A 38 -10.976 -8.105 3.260 1.00 54.02 H new ATOM 0 HG3 LYS A 38 -10.280 -8.224 1.656 1.00 54.02 H new ATOM 0 HD2 LYS A 38 -9.455 -9.814 4.122 1.00 53.30 H new ATOM 0 HD3 LYS A 38 -10.292 -10.432 2.711 1.00 53.30 H new ATOM 0 HE2 LYS A 38 -7.497 -9.231 2.606 1.00 4.33 H new ATOM 0 HE3 LYS A 38 -7.803 -10.943 2.825 1.00 4.33 H new ATOM 0 HZ1 LYS A 38 -7.619 -10.911 0.593 1.00 25.30 H new ATOM 0 HZ2 LYS A 38 -9.269 -10.515 0.664 1.00 25.30 H new ATOM 0 HZ3 LYS A 38 -8.112 -9.293 0.441 1.00 25.30 H new ATOM 589 N GLN A 39 -8.343 -4.224 4.566 1.00 71.41 N ATOM 590 CA GLN A 39 -7.231 -3.347 4.944 1.00 34.31 C ATOM 591 C GLN A 39 -6.000 -4.161 5.382 1.00 74.31 C ATOM 592 O GLN A 39 -6.099 -5.049 6.232 1.00 23.44 O ATOM 593 CB GLN A 39 -7.664 -2.409 6.082 1.00 12.22 C ATOM 594 CG GLN A 39 -6.542 -1.523 6.623 1.00 31.33 C ATOM 595 CD GLN A 39 -6.973 -0.684 7.818 1.00 51.32 C ATOM 596 OE1 GLN A 39 -6.881 -1.117 8.961 1.00 51.22 O ATOM 597 NE2 GLN A 39 -7.442 0.522 7.567 1.00 73.30 N ATOM 0 H GLN A 39 -9.066 -4.316 5.280 1.00 71.41 H new ATOM 0 HA GLN A 39 -6.956 -2.758 4.069 1.00 34.31 H new ATOM 0 HB2 GLN A 39 -8.474 -1.773 5.726 1.00 12.22 H new ATOM 0 HB3 GLN A 39 -8.065 -3.008 6.899 1.00 12.22 H new ATOM 0 HG2 GLN A 39 -5.698 -2.150 6.911 1.00 31.33 H new ATOM 0 HG3 GLN A 39 -6.193 -0.863 5.829 1.00 31.33 H new ATOM 0 HE21 GLN A 39 -7.506 0.854 6.605 1.00 73.30 H new ATOM 0 HE22 GLN A 39 -7.741 1.123 8.335 1.00 73.30 H new ATOM 606 N THR A 40 -4.846 -3.859 4.793 1.00 51.10 N ATOM 607 CA THR A 40 -3.576 -4.479 5.203 1.00 64.42 C ATOM 608 C THR A 40 -2.486 -3.419 5.402 1.00 41.52 C ATOM 609 O THR A 40 -2.619 -2.282 4.944 1.00 52.14 O ATOM 610 CB THR A 40 -3.079 -5.541 4.190 1.00 41.13 C ATOM 611 OG1 THR A 40 -1.823 -6.086 4.632 1.00 33.22 O ATOM 612 CG2 THR A 40 -2.920 -4.943 2.796 1.00 63.14 C ATOM 0 H THR A 40 -4.758 -3.189 4.029 1.00 51.10 H new ATOM 0 HA THR A 40 -3.775 -4.983 6.149 1.00 64.42 H new ATOM 0 HB THR A 40 -3.825 -6.334 4.137 1.00 41.13 H new ATOM 0 HG1 THR A 40 -1.514 -6.758 3.989 1.00 33.22 H new ATOM 0 HG21 THR A 40 -2.570 -5.712 2.108 1.00 63.14 H new ATOM 0 HG22 THR A 40 -3.881 -4.559 2.453 1.00 63.14 H new ATOM 0 HG23 THR A 40 -2.195 -4.130 2.830 1.00 63.14 H new ATOM 620 N ARG A 41 -1.408 -3.796 6.089 1.00 10.05 N ATOM 621 CA ARG A 41 -0.351 -2.847 6.466 1.00 0.22 C ATOM 622 C ARG A 41 1.050 -3.436 6.231 1.00 0.11 C ATOM 623 O ARG A 41 1.335 -4.562 6.641 1.00 53.11 O ATOM 624 CB ARG A 41 -0.504 -2.456 7.945 1.00 10.24 C ATOM 625 CG ARG A 41 -1.854 -1.825 8.278 1.00 64.23 C ATOM 626 CD ARG A 41 -1.987 -1.510 9.764 1.00 24.01 C ATOM 627 NE ARG A 41 -1.998 -2.723 10.579 1.00 14.21 N ATOM 628 CZ ARG A 41 -1.909 -2.737 11.880 1.00 34.40 C ATOM 629 NH1 ARG A 41 -1.795 -1.639 12.557 1.00 54.40 N ATOM 630 NH2 ARG A 41 -1.942 -3.863 12.511 1.00 2.41 N ATOM 0 H ARG A 41 -1.240 -4.753 6.398 1.00 10.05 H new ATOM 0 HA ARG A 41 -0.456 -1.964 5.836 1.00 0.22 H new ATOM 0 HB2 ARG A 41 -0.366 -3.344 8.562 1.00 10.24 H new ATOM 0 HB3 ARG A 41 0.289 -1.757 8.210 1.00 10.24 H new ATOM 0 HG2 ARG A 41 -1.978 -0.909 7.701 1.00 64.23 H new ATOM 0 HG3 ARG A 41 -2.654 -2.502 7.978 1.00 64.23 H new ATOM 0 HD2 ARG A 41 -1.161 -0.871 10.075 1.00 24.01 H new ATOM 0 HD3 ARG A 41 -2.906 -0.949 9.935 1.00 24.01 H new ATOM 0 HE ARG A 41 -2.081 -3.619 10.098 1.00 14.21 H new ATOM 0 HH11 ARG A 41 -1.773 -0.741 12.073 1.00 54.40 H new ATOM 0 HH12 ARG A 41 -1.727 -1.672 13.574 1.00 54.40 H new ATOM 0 HH21 ARG A 41 -2.037 -4.736 11.992 1.00 2.41 H new ATOM 0 HH22 ARG A 41 -1.873 -3.880 13.529 1.00 2.41 H new ATOM 644 N ILE A 42 1.921 -2.669 5.578 1.00 35.22 N ATOM 645 CA ILE A 42 3.304 -3.102 5.327 1.00 62.10 C ATOM 646 C ILE A 42 4.305 -1.976 5.653 1.00 3.23 C ATOM 647 O ILE A 42 3.972 -0.795 5.553 1.00 33.15 O ATOM 648 CB ILE A 42 3.482 -3.575 3.861 1.00 32.44 C ATOM 649 CG1 ILE A 42 4.844 -4.266 3.679 1.00 3.54 C ATOM 650 CG2 ILE A 42 3.329 -2.403 2.888 1.00 63.54 C ATOM 651 CD1 ILE A 42 5.022 -4.918 2.327 1.00 52.22 C ATOM 0 H ILE A 42 1.698 -1.744 5.211 1.00 35.22 H new ATOM 0 HA ILE A 42 3.510 -3.945 5.987 1.00 62.10 H new ATOM 0 HB ILE A 42 2.699 -4.300 3.638 1.00 32.44 H new ATOM 0 HG12 ILE A 42 5.636 -3.531 3.825 1.00 3.54 H new ATOM 0 HG13 ILE A 42 4.964 -5.022 4.455 1.00 3.54 H new ATOM 0 HG21 ILE A 42 3.458 -2.759 1.866 1.00 63.54 H new ATOM 0 HG22 ILE A 42 2.336 -1.966 2.998 1.00 63.54 H new ATOM 0 HG23 ILE A 42 4.084 -1.648 3.107 1.00 63.54 H new ATOM 0 HD11 ILE A 42 6.006 -5.384 2.274 1.00 52.22 H new ATOM 0 HD12 ILE A 42 4.253 -5.677 2.185 1.00 52.22 H new ATOM 0 HD13 ILE A 42 4.935 -4.164 1.545 1.00 52.22 H new ATOM 663 N ASN A 43 5.527 -2.344 6.051 1.00 41.53 N ATOM 664 CA ASN A 43 6.515 -1.369 6.538 1.00 35.13 C ATOM 665 C ASN A 43 6.885 -0.310 5.479 1.00 51.44 C ATOM 666 O ASN A 43 6.921 -0.582 4.277 1.00 13.40 O ATOM 667 CB ASN A 43 7.778 -2.089 7.032 1.00 4.12 C ATOM 668 CG ASN A 43 8.696 -1.172 7.831 1.00 22.14 C ATOM 669 OD1 ASN A 43 8.246 -0.243 8.494 1.00 54.32 O ATOM 670 ND2 ASN A 43 9.989 -1.408 7.761 1.00 61.41 N ATOM 0 H ASN A 43 5.858 -3.309 6.046 1.00 41.53 H new ATOM 0 HA ASN A 43 6.049 -0.838 7.368 1.00 35.13 H new ATOM 0 HB2 ASN A 43 7.490 -2.939 7.651 1.00 4.12 H new ATOM 0 HB3 ASN A 43 8.323 -2.488 6.177 1.00 4.12 H new ATOM 0 HD21 ASN A 43 10.644 -0.811 8.266 1.00 61.41 H new ATOM 0 HD22 ASN A 43 10.336 -2.188 7.202 1.00 61.41 H new ATOM 677 N LYS A 44 7.180 0.893 5.966 1.00 21.42 N ATOM 678 CA LYS A 44 7.471 2.067 5.125 1.00 12.20 C ATOM 679 C LYS A 44 8.622 1.853 4.119 1.00 32.41 C ATOM 680 O LYS A 44 8.688 2.538 3.100 1.00 33.52 O ATOM 681 CB LYS A 44 7.798 3.255 6.038 1.00 63.35 C ATOM 682 CG LYS A 44 8.931 2.964 7.023 1.00 43.24 C ATOM 683 CD LYS A 44 9.095 4.074 8.057 1.00 71.12 C ATOM 684 CE LYS A 44 10.173 3.734 9.082 1.00 23.44 C ATOM 685 NZ LYS A 44 9.857 2.489 9.835 1.00 75.14 N ATOM 0 H LYS A 44 7.226 1.089 6.966 1.00 21.42 H new ATOM 0 HA LYS A 44 6.581 2.255 4.524 1.00 12.20 H new ATOM 0 HB2 LYS A 44 8.071 4.113 5.423 1.00 63.35 H new ATOM 0 HB3 LYS A 44 6.904 3.534 6.595 1.00 63.35 H new ATOM 0 HG2 LYS A 44 8.734 2.021 7.533 1.00 43.24 H new ATOM 0 HG3 LYS A 44 9.865 2.840 6.474 1.00 43.24 H new ATOM 0 HD2 LYS A 44 9.352 5.006 7.553 1.00 71.12 H new ATOM 0 HD3 LYS A 44 8.146 4.239 8.568 1.00 71.12 H new ATOM 0 HE2 LYS A 44 11.131 3.617 8.575 1.00 23.44 H new ATOM 0 HE3 LYS A 44 10.282 4.563 9.782 1.00 23.44 H new ATOM 0 HZ1 LYS A 44 10.464 2.429 10.677 1.00 75.14 H new ATOM 0 HZ2 LYS A 44 8.859 2.504 10.128 1.00 75.14 H new ATOM 0 HZ3 LYS A 44 10.027 1.663 9.227 1.00 75.14 H new ATOM 699 N ASP A 45 9.526 0.919 4.401 1.00 74.11 N ATOM 700 CA ASP A 45 10.699 0.704 3.540 1.00 21.51 C ATOM 701 C ASP A 45 10.407 -0.283 2.393 1.00 34.13 C ATOM 702 O ASP A 45 11.144 -0.346 1.408 1.00 64.25 O ATOM 703 CB ASP A 45 11.885 0.206 4.384 1.00 2.22 C ATOM 704 CG ASP A 45 11.641 -1.146 5.042 1.00 33.35 C ATOM 705 OD1 ASP A 45 10.478 -1.594 5.103 1.00 54.51 O ATOM 706 OD2 ASP A 45 12.621 -1.769 5.503 1.00 61.12 O ATOM 0 H ASP A 45 9.476 0.301 5.211 1.00 74.11 H new ATOM 0 HA ASP A 45 10.952 1.661 3.084 1.00 21.51 H new ATOM 0 HB2 ASP A 45 12.768 0.137 3.749 1.00 2.22 H new ATOM 0 HB3 ASP A 45 12.104 0.942 5.157 1.00 2.22 H new ATOM 711 N GLN A 46 9.327 -1.051 2.524 1.00 54.01 N ATOM 712 CA GLN A 46 8.973 -2.067 1.526 1.00 43.10 C ATOM 713 C GLN A 46 8.308 -1.458 0.284 1.00 21.14 C ATOM 714 O GLN A 46 8.241 -2.099 -0.760 1.00 4.03 O ATOM 715 CB GLN A 46 8.040 -3.117 2.143 1.00 64.30 C ATOM 716 CG GLN A 46 8.617 -3.827 3.364 1.00 35.34 C ATOM 717 CD GLN A 46 9.920 -4.552 3.069 1.00 34.43 C ATOM 718 OE1 GLN A 46 11.033 -3.877 3.267 1.00 41.33 O flip ATOM 719 NE2 GLN A 46 9.926 -5.716 2.683 1.00 63.40 N flip ATOM 0 H GLN A 46 8.680 -0.992 3.310 1.00 54.01 H new ATOM 0 HA GLN A 46 9.903 -2.538 1.209 1.00 43.10 H new ATOM 0 HB2 GLN A 46 7.105 -2.634 2.426 1.00 64.30 H new ATOM 0 HB3 GLN A 46 7.798 -3.862 1.385 1.00 64.30 H new ATOM 0 HG2 GLN A 46 8.785 -3.097 4.156 1.00 35.34 H new ATOM 0 HG3 GLN A 46 7.886 -4.543 3.740 1.00 35.34 H new ATOM 0 HE21 GLN A 46 9.045 -6.210 2.540 1.00 63.40 H new ATOM 0 HE22 GLN A 46 10.812 -6.190 2.505 1.00 63.40 H new ATOM 728 N VAL A 47 7.814 -0.229 0.394 1.00 61.22 N ATOM 729 CA VAL A 47 7.111 0.422 -0.721 1.00 40.44 C ATOM 730 C VAL A 47 8.085 1.108 -1.703 1.00 50.31 C ATOM 731 O VAL A 47 8.810 2.038 -1.344 1.00 72.41 O ATOM 732 CB VAL A 47 6.066 1.451 -0.209 1.00 73.54 C ATOM 733 CG1 VAL A 47 6.709 2.499 0.697 1.00 31.10 C ATOM 734 CG2 VAL A 47 5.341 2.115 -1.377 1.00 2.12 C ATOM 0 H VAL A 47 7.884 0.340 1.238 1.00 61.22 H new ATOM 0 HA VAL A 47 6.591 -0.370 -1.260 1.00 40.44 H new ATOM 0 HB VAL A 47 5.332 0.907 0.386 1.00 73.54 H new ATOM 0 HG11 VAL A 47 5.949 3.202 1.037 1.00 31.10 H new ATOM 0 HG12 VAL A 47 7.159 2.007 1.559 1.00 31.10 H new ATOM 0 HG13 VAL A 47 7.479 3.036 0.143 1.00 31.10 H new ATOM 0 HG21 VAL A 47 4.614 2.831 -0.994 1.00 2.12 H new ATOM 0 HG22 VAL A 47 6.064 2.633 -2.007 1.00 2.12 H new ATOM 0 HG23 VAL A 47 4.826 1.355 -1.965 1.00 2.12 H new ATOM 744 N ARG A 48 8.118 0.615 -2.941 1.00 41.32 N ATOM 745 CA ARG A 48 8.951 1.211 -3.993 1.00 11.11 C ATOM 746 C ARG A 48 8.252 2.410 -4.655 1.00 62.52 C ATOM 747 O ARG A 48 8.736 3.541 -4.597 1.00 60.12 O ATOM 748 CB ARG A 48 9.311 0.158 -5.055 1.00 33.51 C ATOM 749 CG ARG A 48 10.332 0.648 -6.082 1.00 61.25 C ATOM 750 CD ARG A 48 10.720 -0.440 -7.082 1.00 0.12 C ATOM 751 NE ARG A 48 9.657 -0.737 -8.042 1.00 30.15 N ATOM 752 CZ ARG A 48 9.661 -1.775 -8.838 1.00 34.15 C ATOM 753 NH1 ARG A 48 10.594 -2.671 -8.756 1.00 60.21 N ATOM 754 NH2 ARG A 48 8.724 -1.916 -9.717 1.00 11.45 N ATOM 0 H ARG A 48 7.578 -0.196 -3.243 1.00 41.32 H new ATOM 0 HA ARG A 48 9.866 1.572 -3.523 1.00 11.11 H new ATOM 0 HB2 ARG A 48 9.706 -0.728 -4.557 1.00 33.51 H new ATOM 0 HB3 ARG A 48 8.403 -0.147 -5.575 1.00 33.51 H new ATOM 0 HG2 ARG A 48 9.921 1.502 -6.620 1.00 61.25 H new ATOM 0 HG3 ARG A 48 11.225 0.997 -5.564 1.00 61.25 H new ATOM 0 HD2 ARG A 48 11.614 -0.128 -7.622 1.00 0.12 H new ATOM 0 HD3 ARG A 48 10.977 -1.350 -6.540 1.00 0.12 H new ATOM 0 HE ARG A 48 8.865 -0.096 -8.094 1.00 30.15 H new ATOM 0 HH11 ARG A 48 11.337 -2.572 -8.064 1.00 60.21 H new ATOM 0 HH12 ARG A 48 10.585 -3.476 -9.383 1.00 60.21 H new ATOM 0 HH21 ARG A 48 7.983 -1.219 -9.789 1.00 11.45 H new ATOM 0 HH22 ARG A 48 8.725 -2.725 -10.339 1.00 11.45 H new ATOM 768 N THR A 49 7.106 2.151 -5.290 1.00 73.24 N ATOM 769 CA THR A 49 6.361 3.196 -6.014 1.00 3.12 C ATOM 770 C THR A 49 4.865 3.175 -5.673 1.00 1.32 C ATOM 771 O THR A 49 4.245 2.110 -5.591 1.00 73.13 O ATOM 772 CB THR A 49 6.507 3.050 -7.552 1.00 10.33 C ATOM 773 OG1 THR A 49 6.003 1.775 -7.984 1.00 44.33 O ATOM 774 CG2 THR A 49 7.963 3.195 -7.989 1.00 65.03 C ATOM 0 H THR A 49 6.670 1.229 -5.320 1.00 73.24 H new ATOM 0 HA THR A 49 6.796 4.142 -5.692 1.00 3.12 H new ATOM 0 HB THR A 49 5.926 3.848 -8.014 1.00 10.33 H new ATOM 0 HG1 THR A 49 6.100 1.697 -8.956 1.00 44.33 H new ATOM 0 HG21 THR A 49 8.030 3.088 -9.072 1.00 65.03 H new ATOM 0 HG22 THR A 49 8.334 4.178 -7.698 1.00 65.03 H new ATOM 0 HG23 THR A 49 8.565 2.423 -7.510 1.00 65.03 H new ATOM 782 N VAL A 50 4.290 4.360 -5.484 1.00 43.24 N ATOM 783 CA VAL A 50 2.849 4.504 -5.249 1.00 74.44 C ATOM 784 C VAL A 50 2.191 5.229 -6.431 1.00 10.21 C ATOM 785 O VAL A 50 2.363 6.439 -6.606 1.00 44.11 O ATOM 786 CB VAL A 50 2.557 5.286 -3.941 1.00 24.22 C ATOM 787 CG1 VAL A 50 1.052 5.400 -3.698 1.00 11.11 C ATOM 788 CG2 VAL A 50 3.250 4.632 -2.747 1.00 20.02 C ATOM 0 H VAL A 50 4.801 5.243 -5.489 1.00 43.24 H new ATOM 0 HA VAL A 50 2.432 3.502 -5.149 1.00 74.44 H new ATOM 0 HB VAL A 50 2.959 6.293 -4.056 1.00 24.22 H new ATOM 0 HG11 VAL A 50 0.873 5.952 -2.775 1.00 11.11 H new ATOM 0 HG12 VAL A 50 0.588 5.927 -4.532 1.00 11.11 H new ATOM 0 HG13 VAL A 50 0.621 4.403 -3.613 1.00 11.11 H new ATOM 0 HG21 VAL A 50 3.029 5.199 -1.843 1.00 20.02 H new ATOM 0 HG22 VAL A 50 2.889 3.610 -2.631 1.00 20.02 H new ATOM 0 HG23 VAL A 50 4.327 4.619 -2.914 1.00 20.02 H new ATOM 798 N LYS A 51 1.457 4.486 -7.257 1.00 3.50 N ATOM 799 CA LYS A 51 0.840 5.053 -8.462 1.00 23.00 C ATOM 800 C LYS A 51 -0.611 4.598 -8.637 1.00 74.23 C ATOM 801 O LYS A 51 -0.989 3.498 -8.237 1.00 13.02 O ATOM 802 CB LYS A 51 1.656 4.667 -9.704 1.00 43.33 C ATOM 803 CG LYS A 51 3.082 5.203 -9.681 1.00 52.53 C ATOM 804 CD LYS A 51 3.836 4.868 -10.961 1.00 12.40 C ATOM 805 CE LYS A 51 5.226 5.489 -10.968 1.00 33.33 C ATOM 806 NZ LYS A 51 5.944 5.236 -12.244 1.00 64.10 N ATOM 0 H LYS A 51 1.273 3.492 -7.118 1.00 3.50 H new ATOM 0 HA LYS A 51 0.835 6.137 -8.344 1.00 23.00 H new ATOM 0 HB2 LYS A 51 1.685 3.581 -9.787 1.00 43.33 H new ATOM 0 HB3 LYS A 51 1.149 5.041 -10.593 1.00 43.33 H new ATOM 0 HG2 LYS A 51 3.061 6.284 -9.545 1.00 52.53 H new ATOM 0 HG3 LYS A 51 3.613 4.784 -8.827 1.00 52.53 H new ATOM 0 HD2 LYS A 51 3.919 3.786 -11.063 1.00 12.40 H new ATOM 0 HD3 LYS A 51 3.272 5.227 -11.822 1.00 12.40 H new ATOM 0 HE2 LYS A 51 5.143 6.564 -10.806 1.00 33.33 H new ATOM 0 HE3 LYS A 51 5.807 5.085 -10.139 1.00 33.33 H new ATOM 0 HZ1 LYS A 51 6.886 5.676 -12.206 1.00 64.10 H new ATOM 0 HZ2 LYS A 51 6.046 4.211 -12.387 1.00 64.10 H new ATOM 0 HZ3 LYS A 51 5.403 5.644 -13.033 1.00 64.10 H new ATOM 820 N ASP A 52 -1.415 5.457 -9.244 1.00 33.34 N ATOM 821 CA ASP A 52 -2.810 5.148 -9.546 1.00 70.23 C ATOM 822 C ASP A 52 -2.924 4.321 -10.834 1.00 24.20 C ATOM 823 O ASP A 52 -1.984 4.239 -11.620 1.00 13.13 O ATOM 824 CB ASP A 52 -3.613 6.446 -9.694 1.00 22.45 C ATOM 825 CG ASP A 52 -3.588 7.291 -8.432 1.00 42.33 C ATOM 826 OD1 ASP A 52 -4.218 6.890 -7.435 1.00 62.12 O ATOM 827 OD2 ASP A 52 -2.937 8.360 -8.434 1.00 0.12 O ATOM 0 H ASP A 52 -1.122 6.388 -9.542 1.00 33.34 H new ATOM 0 HA ASP A 52 -3.214 4.561 -8.722 1.00 70.23 H new ATOM 0 HB2 ASP A 52 -3.210 7.026 -10.524 1.00 22.45 H new ATOM 0 HB3 ASP A 52 -4.646 6.204 -9.945 1.00 22.45 H new