USER MOD reduce.3.24.130724 H: found=0, std=0, add=538, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 535 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 28 LYS NZ :NH3+ -168:sc= 1.75 (180deg=1.15) USER MOD Set 1.2: A 29 HIS : no HE2:sc= 0.961 K(o=3.9,f=-11!) USER MOD Set 1.3: A 61 THR OG1 : rot 82:sc= 1.2 USER MOD Set 2.1: A 20 HIS :FLIP no HE2:sc= -0.247 F(o=0.13,f=0.81) USER MOD Set 2.2: A 24 SER OG : rot 77:sc= 1.06 USER MOD Set 3.1: A 15 CYS SG : rot 179:sc= 1.1 USER MOD Set 3.2: A 17 SER OG : rot 90:sc= 1.43 USER MOD Single : A 13 MET CE :methyl 180:sc= -0.245 (180deg=-0.245) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 86:sc= 0.0942 USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0142) USER MOD Single : A 25 SER OG : rot -130:sc= 0 USER MOD Single : A 27 THR OG1 : rot 55:sc= 0.344 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 87:sc= -1.92 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0864 USER MOD Single : A 42 ASN : amide:sc= 0.593 K(o=0.59,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= 1.34 (180deg=1.2) USER MOD Single : A 45 HIS :FLIP no HD1:sc= -1.24 F(o=-2,f=-1.2) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= -0.0331 USER MOD Single : A 60 HIS : no HE2:sc= 1.12 K(o=1.1,f=-4.7!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 21:sc= 0.845 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 9.403 -4.517 4.084 1.00 1.37 N ATOM 47 CA VAL A 5 8.412 -3.601 3.549 1.00 0.91 C ATOM 48 C VAL A 5 8.904 -3.162 2.179 1.00 0.90 C ATOM 49 O VAL A 5 10.083 -3.320 1.863 1.00 1.46 O ATOM 50 CB VAL A 5 8.141 -2.388 4.464 1.00 1.51 C ATOM 51 CG1 VAL A 5 7.673 -2.797 5.860 1.00 1.91 C ATOM 52 CG2 VAL A 5 9.348 -1.456 4.606 1.00 2.29 C ATOM 0 HA VAL A 5 7.453 -4.113 3.479 1.00 0.91 H new ATOM 0 HB VAL A 5 7.340 -1.846 3.961 1.00 1.51 H new ATOM 0 HG11 VAL A 5 7.497 -1.905 6.461 1.00 1.91 H new ATOM 0 HG12 VAL A 5 6.748 -3.369 5.781 1.00 1.91 H new ATOM 0 HG13 VAL A 5 8.439 -3.410 6.336 1.00 1.91 H new ATOM 0 HG21 VAL A 5 9.090 -0.624 5.262 1.00 2.29 H new ATOM 0 HG22 VAL A 5 10.186 -2.008 5.032 1.00 2.29 H new ATOM 0 HG23 VAL A 5 9.628 -1.071 3.625 1.00 2.29 H new ATOM 62 N LEU A 6 7.991 -2.615 1.384 1.00 0.78 N ATOM 63 CA LEU A 6 8.263 -2.021 0.089 1.00 0.95 C ATOM 64 C LEU A 6 7.150 -0.996 -0.076 1.00 1.01 C ATOM 65 O LEU A 6 6.091 -1.310 -0.616 1.00 1.96 O ATOM 66 CB LEU A 6 8.273 -3.140 -0.969 1.00 1.59 C ATOM 67 CG LEU A 6 8.635 -2.738 -2.410 1.00 1.91 C ATOM 68 CD1 LEU A 6 9.002 -4.001 -3.201 1.00 3.02 C ATOM 69 CD2 LEU A 6 7.500 -2.014 -3.146 1.00 1.70 C ATOM 0 H LEU A 6 7.004 -2.574 1.638 1.00 0.78 H new ATOM 0 HA LEU A 6 9.231 -1.530 -0.014 1.00 0.95 H new ATOM 0 HB2 LEU A 6 8.977 -3.906 -0.644 1.00 1.59 H new ATOM 0 HB3 LEU A 6 7.285 -3.600 -0.984 1.00 1.59 H new ATOM 0 HG LEU A 6 9.471 -2.042 -2.343 1.00 1.91 H new ATOM 0 HD11 LEU A 6 9.260 -3.727 -4.224 1.00 3.02 H new ATOM 0 HD12 LEU A 6 9.854 -4.490 -2.730 1.00 3.02 H new ATOM 0 HD13 LEU A 6 8.152 -4.683 -3.212 1.00 3.02 H new ATOM 0 HD21 LEU A 6 7.824 -1.760 -4.155 1.00 1.70 H new ATOM 0 HD22 LEU A 6 6.627 -2.665 -3.198 1.00 1.70 H new ATOM 0 HD23 LEU A 6 7.241 -1.102 -2.608 1.00 1.70 H new ATOM 81 N GLU A 7 7.321 0.188 0.516 1.00 0.61 N ATOM 82 CA GLU A 7 6.215 1.125 0.592 1.00 1.02 C ATOM 83 C GLU A 7 5.928 1.718 -0.775 1.00 0.94 C ATOM 84 O GLU A 7 6.829 1.892 -1.602 1.00 1.00 O ATOM 85 CB GLU A 7 6.472 2.265 1.578 1.00 1.58 C ATOM 86 CG GLU A 7 7.209 1.815 2.836 1.00 1.33 C ATOM 87 CD GLU A 7 8.691 2.073 2.673 1.00 1.72 C ATOM 88 OE1 GLU A 7 9.343 1.194 2.073 1.00 3.40 O ATOM 89 OE2 GLU A 7 9.095 3.194 3.062 1.00 1.76 O ATOM 0 H GLU A 7 8.193 0.509 0.937 1.00 0.61 H new ATOM 0 HA GLU A 7 5.357 0.556 0.949 1.00 1.02 H new ATOM 0 HB2 GLU A 7 7.054 3.042 1.082 1.00 1.58 H new ATOM 0 HB3 GLU A 7 5.520 2.713 1.863 1.00 1.58 H new ATOM 0 HG2 GLU A 7 6.829 2.353 3.705 1.00 1.33 H new ATOM 0 HG3 GLU A 7 7.031 0.755 3.015 1.00 1.33 H new ATOM 96 N LEU A 8 4.672 2.110 -0.963 1.00 0.96 N ATOM 97 CA LEU A 8 4.284 2.920 -2.096 1.00 0.88 C ATOM 98 C LEU A 8 4.025 4.326 -1.574 1.00 0.66 C ATOM 99 O LEU A 8 3.344 4.485 -0.562 1.00 0.69 O ATOM 100 CB LEU A 8 3.081 2.342 -2.868 1.00 1.10 C ATOM 101 CG LEU A 8 2.485 1.022 -2.343 1.00 0.92 C ATOM 102 CD1 LEU A 8 1.075 0.826 -2.911 1.00 1.73 C ATOM 103 CD2 LEU A 8 3.348 -0.183 -2.742 1.00 1.47 C ATOM 0 H LEU A 8 3.904 1.873 -0.335 1.00 0.96 H new ATOM 0 HA LEU A 8 5.087 2.933 -2.833 1.00 0.88 H new ATOM 0 HB2 LEU A 8 2.290 3.092 -2.875 1.00 1.10 H new ATOM 0 HB3 LEU A 8 3.384 2.189 -3.904 1.00 1.10 H new ATOM 0 HG LEU A 8 2.452 1.085 -1.255 1.00 0.92 H new ATOM 0 HD11 LEU A 8 0.659 -0.109 -2.536 1.00 1.73 H new ATOM 0 HD12 LEU A 8 0.440 1.656 -2.602 1.00 1.73 H new ATOM 0 HD13 LEU A 8 1.123 0.792 -3.999 1.00 1.73 H new ATOM 0 HD21 LEU A 8 2.898 -1.097 -2.355 1.00 1.47 H new ATOM 0 HD22 LEU A 8 3.411 -0.241 -3.829 1.00 1.47 H new ATOM 0 HD23 LEU A 8 4.349 -0.067 -2.326 1.00 1.47 H new ATOM 115 N VAL A 9 4.550 5.344 -2.259 1.00 0.68 N ATOM 116 CA VAL A 9 3.927 6.651 -2.206 1.00 0.66 C ATOM 117 C VAL A 9 2.635 6.518 -3.007 1.00 0.66 C ATOM 118 O VAL A 9 2.635 5.890 -4.064 1.00 0.84 O ATOM 119 CB VAL A 9 4.873 7.749 -2.732 1.00 0.75 C ATOM 120 CG1 VAL A 9 4.137 8.920 -3.402 1.00 0.89 C ATOM 121 CG2 VAL A 9 5.674 8.313 -1.553 1.00 0.79 C ATOM 0 H VAL A 9 5.385 5.284 -2.841 1.00 0.68 H new ATOM 0 HA VAL A 9 3.705 6.964 -1.186 1.00 0.66 H new ATOM 0 HB VAL A 9 5.509 7.283 -3.485 1.00 0.75 H new ATOM 0 HG11 VAL A 9 4.863 9.656 -3.749 1.00 0.89 H new ATOM 0 HG12 VAL A 9 3.562 8.550 -4.251 1.00 0.89 H new ATOM 0 HG13 VAL A 9 3.464 9.386 -2.683 1.00 0.89 H new ATOM 0 HG21 VAL A 9 6.348 9.091 -1.910 1.00 0.79 H new ATOM 0 HG22 VAL A 9 4.990 8.735 -0.817 1.00 0.79 H new ATOM 0 HG23 VAL A 9 6.255 7.514 -1.092 1.00 0.79 H new ATOM 131 N VAL A 10 1.533 7.063 -2.496 1.00 0.60 N ATOM 132 CA VAL A 10 0.261 7.085 -3.188 1.00 0.59 C ATOM 133 C VAL A 10 -0.319 8.488 -3.041 1.00 0.70 C ATOM 134 O VAL A 10 -0.287 9.048 -1.946 1.00 1.25 O ATOM 135 CB VAL A 10 -0.683 5.971 -2.680 1.00 0.63 C ATOM 136 CG1 VAL A 10 0.028 4.638 -2.426 1.00 1.34 C ATOM 137 CG2 VAL A 10 -1.390 6.336 -1.380 1.00 1.33 C ATOM 0 H VAL A 10 1.506 7.506 -1.577 1.00 0.60 H new ATOM 0 HA VAL A 10 0.393 6.869 -4.248 1.00 0.59 H new ATOM 0 HB VAL A 10 -1.402 5.865 -3.492 1.00 0.63 H new ATOM 0 HG11 VAL A 10 -0.694 3.902 -2.072 1.00 1.34 H new ATOM 0 HG12 VAL A 10 0.481 4.285 -3.352 1.00 1.34 H new ATOM 0 HG13 VAL A 10 0.804 4.777 -1.673 1.00 1.34 H new ATOM 0 HG21 VAL A 10 -2.038 5.514 -1.075 1.00 1.33 H new ATOM 0 HG22 VAL A 10 -0.649 6.521 -0.602 1.00 1.33 H new ATOM 0 HG23 VAL A 10 -1.989 7.234 -1.531 1.00 1.33 H new ATOM 147 N ARG A 11 -0.835 9.055 -4.133 1.00 0.62 N ATOM 148 CA ARG A 11 -1.606 10.292 -4.095 1.00 0.71 C ATOM 149 C ARG A 11 -3.029 10.000 -4.581 1.00 0.68 C ATOM 150 O ARG A 11 -3.326 8.874 -4.986 1.00 0.73 O ATOM 151 CB ARG A 11 -0.892 11.405 -4.880 1.00 1.09 C ATOM 152 CG ARG A 11 -0.803 11.101 -6.377 1.00 1.79 C ATOM 153 CD ARG A 11 -0.102 12.217 -7.159 1.00 2.16 C ATOM 154 NE ARG A 11 -0.340 12.022 -8.598 1.00 3.52 N ATOM 155 CZ ARG A 11 0.499 12.265 -9.614 1.00 4.16 C ATOM 156 NH1 ARG A 11 1.645 12.918 -9.394 1.00 4.03 N ATOM 157 NH2 ARG A 11 0.189 11.855 -10.847 1.00 5.68 N ATOM 0 H ARG A 11 -0.728 8.666 -5.070 1.00 0.62 H new ATOM 0 HA ARG A 11 -1.683 10.669 -3.075 1.00 0.71 H new ATOM 0 HB2 ARG A 11 -1.423 12.346 -4.734 1.00 1.09 H new ATOM 0 HB3 ARG A 11 0.113 11.541 -4.480 1.00 1.09 H new ATOM 0 HG2 ARG A 11 -0.264 10.165 -6.523 1.00 1.79 H new ATOM 0 HG3 ARG A 11 -1.807 10.957 -6.776 1.00 1.79 H new ATOM 0 HD2 ARG A 11 -0.479 13.190 -6.844 1.00 2.16 H new ATOM 0 HD3 ARG A 11 0.968 12.207 -6.950 1.00 2.16 H new ATOM 0 HE ARG A 11 -1.257 11.657 -8.854 1.00 3.52 H new ATOM 0 HH11 ARG A 11 1.881 13.231 -8.452 1.00 4.03 H new ATOM 0 HH12 ARG A 11 2.283 13.103 -10.168 1.00 4.03 H new ATOM 0 HH21 ARG A 11 -0.686 11.358 -11.014 1.00 5.68 H new ATOM 0 HH22 ARG A 11 0.827 12.039 -11.621 1.00 5.68 H new ATOM 171 N GLY A 12 -3.915 10.995 -4.491 1.00 0.90 N ATOM 172 CA GLY A 12 -5.343 10.839 -4.752 1.00 1.07 C ATOM 173 C GLY A 12 -6.130 10.739 -3.443 1.00 1.05 C ATOM 174 O GLY A 12 -7.322 11.035 -3.411 1.00 1.23 O ATOM 0 H GLY A 12 -3.653 11.946 -4.230 1.00 0.90 H new ATOM 0 HA2 GLY A 12 -5.705 11.686 -5.335 1.00 1.07 H new ATOM 0 HA3 GLY A 12 -5.512 9.944 -5.352 1.00 1.07 H new ATOM 178 N MET A 13 -5.468 10.337 -2.352 1.00 1.01 N ATOM 179 CA MET A 13 -6.053 10.398 -1.023 1.00 1.06 C ATOM 180 C MET A 13 -6.406 11.848 -0.684 1.00 1.29 C ATOM 181 O MET A 13 -5.754 12.775 -1.165 1.00 2.21 O ATOM 182 CB MET A 13 -5.069 9.848 0.015 1.00 1.12 C ATOM 183 CG MET A 13 -4.620 8.410 -0.271 1.00 1.21 C ATOM 184 SD MET A 13 -3.710 7.625 1.087 1.00 1.46 S ATOM 185 CE MET A 13 -2.248 8.681 1.174 1.00 1.04 C ATOM 0 H MET A 13 -4.519 9.964 -2.373 1.00 1.01 H new ATOM 0 HA MET A 13 -6.958 9.790 -1.006 1.00 1.06 H new ATOM 0 HB2 MET A 13 -4.192 10.494 0.051 1.00 1.12 H new ATOM 0 HB3 MET A 13 -5.533 9.886 1.000 1.00 1.12 H new ATOM 0 HG2 MET A 13 -5.499 7.807 -0.500 1.00 1.21 H new ATOM 0 HG3 MET A 13 -3.992 8.409 -1.162 1.00 1.21 H new ATOM 0 HE1 MET A 13 -1.589 8.325 1.966 1.00 1.04 H new ATOM 0 HE2 MET A 13 -1.720 8.651 0.221 1.00 1.04 H new ATOM 0 HE3 MET A 13 -2.552 9.706 1.388 1.00 1.04 H new ATOM 195 N THR A 14 -7.417 12.045 0.162 1.00 1.00 N ATOM 196 CA THR A 14 -7.814 13.365 0.633 1.00 1.28 C ATOM 197 C THR A 14 -8.596 13.226 1.941 1.00 1.36 C ATOM 198 O THR A 14 -8.190 13.763 2.968 1.00 2.25 O ATOM 199 CB THR A 14 -8.539 14.151 -0.482 1.00 1.65 C ATOM 200 OG1 THR A 14 -8.926 15.435 -0.033 1.00 2.40 O ATOM 201 CG2 THR A 14 -9.756 13.444 -1.091 1.00 1.68 C ATOM 0 H THR A 14 -7.985 11.287 0.540 1.00 1.00 H new ATOM 0 HA THR A 14 -6.938 13.969 0.869 1.00 1.28 H new ATOM 0 HB THR A 14 -7.798 14.228 -1.278 1.00 1.65 H new ATOM 0 HG1 THR A 14 -9.381 15.912 -0.758 1.00 2.40 H new ATOM 0 HG21 THR A 14 -10.195 14.076 -1.863 1.00 1.68 H new ATOM 0 HG22 THR A 14 -9.444 12.497 -1.531 1.00 1.68 H new ATOM 0 HG23 THR A 14 -10.495 13.256 -0.312 1.00 1.68 H new ATOM 209 N CYS A 15 -9.704 12.480 1.928 1.00 1.53 N ATOM 210 CA CYS A 15 -10.458 12.217 3.148 1.00 1.83 C ATOM 211 C CYS A 15 -9.687 11.218 4.010 1.00 1.41 C ATOM 212 O CYS A 15 -9.135 10.261 3.471 1.00 2.01 O ATOM 213 CB CYS A 15 -11.835 11.643 2.813 1.00 2.46 C ATOM 214 SG CYS A 15 -12.709 11.420 4.380 1.00 3.49 S ATOM 0 H CYS A 15 -10.094 12.051 1.089 1.00 1.53 H new ATOM 0 HA CYS A 15 -10.591 13.153 3.690 1.00 1.83 H new ATOM 0 HB2 CYS A 15 -12.385 12.318 2.157 1.00 2.46 H new ATOM 0 HB3 CYS A 15 -11.739 10.694 2.286 1.00 2.46 H new ATOM 0 HG CYS A 15 -13.900 10.953 4.150 1.00 3.49 H new ATOM 220 N ALA A 16 -9.674 11.409 5.334 1.00 0.98 N ATOM 221 CA ALA A 16 -9.080 10.477 6.288 1.00 0.94 C ATOM 222 C ALA A 16 -9.432 9.023 5.955 1.00 0.96 C ATOM 223 O ALA A 16 -8.558 8.157 5.970 1.00 1.90 O ATOM 224 CB ALA A 16 -9.544 10.826 7.703 1.00 1.18 C ATOM 0 H ALA A 16 -10.084 12.231 5.776 1.00 0.98 H new ATOM 0 HA ALA A 16 -7.996 10.572 6.225 1.00 0.94 H new ATOM 0 HB1 ALA A 16 -9.100 10.129 8.414 1.00 1.18 H new ATOM 0 HB2 ALA A 16 -9.233 11.842 7.948 1.00 1.18 H new ATOM 0 HB3 ALA A 16 -10.630 10.756 7.757 1.00 1.18 H new ATOM 230 N SER A 17 -10.701 8.765 5.619 1.00 0.55 N ATOM 231 CA SER A 17 -11.185 7.470 5.169 1.00 0.50 C ATOM 232 C SER A 17 -10.204 6.800 4.207 1.00 0.47 C ATOM 233 O SER A 17 -9.896 5.632 4.393 1.00 0.55 O ATOM 234 CB SER A 17 -12.553 7.649 4.505 1.00 0.68 C ATOM 235 OG SER A 17 -13.368 8.487 5.302 1.00 1.51 O ATOM 0 H SER A 17 -11.433 9.474 5.656 1.00 0.55 H new ATOM 0 HA SER A 17 -11.278 6.815 6.035 1.00 0.50 H new ATOM 0 HB2 SER A 17 -12.431 8.082 3.512 1.00 0.68 H new ATOM 0 HB3 SER A 17 -13.033 6.679 4.373 1.00 0.68 H new ATOM 0 HG SER A 17 -13.243 9.420 5.030 1.00 1.51 H new ATOM 241 N CYS A 18 -9.694 7.515 3.200 1.00 0.46 N ATOM 242 CA CYS A 18 -8.758 6.975 2.216 1.00 0.47 C ATOM 243 C CYS A 18 -7.667 6.163 2.901 1.00 0.45 C ATOM 244 O CYS A 18 -7.437 5.017 2.529 1.00 0.45 O ATOM 245 CB CYS A 18 -8.140 8.108 1.389 1.00 0.56 C ATOM 246 SG CYS A 18 -9.403 9.021 0.466 1.00 0.74 S ATOM 0 H CYS A 18 -9.924 8.497 3.045 1.00 0.46 H new ATOM 0 HA CYS A 18 -9.308 6.314 1.546 1.00 0.47 H new ATOM 0 HB2 CYS A 18 -7.605 8.791 2.049 1.00 0.56 H new ATOM 0 HB3 CYS A 18 -7.408 7.696 0.695 1.00 0.56 H new ATOM 0 HG CYS A 18 -9.904 9.953 1.222 1.00 0.74 H new ATOM 252 N VAL A 19 -7.048 6.725 3.939 1.00 0.53 N ATOM 253 CA VAL A 19 -5.964 6.089 4.672 1.00 0.66 C ATOM 254 C VAL A 19 -6.392 4.686 5.112 1.00 0.63 C ATOM 255 O VAL A 19 -5.808 3.677 4.708 1.00 0.61 O ATOM 256 CB VAL A 19 -5.581 6.970 5.875 1.00 0.85 C ATOM 257 CG1 VAL A 19 -4.352 6.401 6.581 1.00 1.25 C ATOM 258 CG2 VAL A 19 -5.268 8.404 5.432 1.00 0.90 C ATOM 0 H VAL A 19 -7.292 7.649 4.296 1.00 0.53 H new ATOM 0 HA VAL A 19 -5.087 5.984 4.033 1.00 0.66 H new ATOM 0 HB VAL A 19 -6.432 6.981 6.556 1.00 0.85 H new ATOM 0 HG11 VAL A 19 -4.094 7.035 7.429 1.00 1.25 H new ATOM 0 HG12 VAL A 19 -4.569 5.393 6.934 1.00 1.25 H new ATOM 0 HG13 VAL A 19 -3.515 6.368 5.884 1.00 1.25 H new ATOM 0 HG21 VAL A 19 -5.001 9.003 6.302 1.00 0.90 H new ATOM 0 HG22 VAL A 19 -4.435 8.394 4.729 1.00 0.90 H new ATOM 0 HG23 VAL A 19 -6.145 8.835 4.950 1.00 0.90 H new ATOM 268 N HIS A 20 -7.469 4.641 5.900 1.00 0.69 N ATOM 269 CA HIS A 20 -8.060 3.426 6.404 1.00 0.73 C ATOM 270 C HIS A 20 -8.437 2.521 5.231 1.00 0.72 C ATOM 271 O HIS A 20 -8.350 1.304 5.347 1.00 0.85 O ATOM 272 CB HIS A 20 -9.258 3.807 7.297 1.00 0.87 C ATOM 273 CG HIS A 20 -10.504 3.012 7.029 1.00 0.77 C ATOM 274 ND1 HIS A 20 -11.330 3.180 5.950 1.00 1.35 N flip ATOM 275 CD2 HIS A 20 -10.804 1.798 7.591 1.00 0.65 C flip ATOM 276 CE1 HIS A 20 -12.151 2.060 5.842 1.00 1.70 C flip ATOM 277 NE2 HIS A 20 -11.796 1.269 6.864 1.00 1.28 N flip ATOM 0 H HIS A 20 -7.959 5.481 6.207 1.00 0.69 H new ATOM 0 HA HIS A 20 -7.360 2.858 7.017 1.00 0.73 H new ATOM 0 HB2 HIS A 20 -8.974 3.676 8.341 1.00 0.87 H new ATOM 0 HB3 HIS A 20 -9.479 4.865 7.157 1.00 0.87 H new ATOM 0 HD1 HIS A 20 -11.342 3.989 5.329 1.00 1.35 H new ATOM 0 HD2 HIS A 20 -10.331 1.354 8.454 1.00 0.65 H new ATOM 0 HE1 HIS A 20 -12.909 1.870 5.097 1.00 1.70 H new ATOM 285 N LYS A 21 -8.897 3.099 4.120 1.00 0.61 N ATOM 286 CA LYS A 21 -9.403 2.349 2.988 1.00 0.62 C ATOM 287 C LYS A 21 -8.298 1.472 2.431 1.00 0.61 C ATOM 288 O LYS A 21 -8.492 0.276 2.238 1.00 0.84 O ATOM 289 CB LYS A 21 -10.020 3.270 1.921 1.00 0.59 C ATOM 290 CG LYS A 21 -11.407 2.792 1.473 1.00 1.00 C ATOM 291 CD LYS A 21 -11.355 1.419 0.785 1.00 1.61 C ATOM 292 CE LYS A 21 -12.725 0.997 0.231 1.00 2.40 C ATOM 293 NZ LYS A 21 -13.741 0.839 1.293 1.00 4.35 N ATOM 0 H LYS A 21 -8.926 4.110 3.988 1.00 0.61 H new ATOM 0 HA LYS A 21 -10.215 1.704 3.323 1.00 0.62 H new ATOM 0 HB2 LYS A 21 -10.097 4.282 2.318 1.00 0.59 H new ATOM 0 HB3 LYS A 21 -9.357 3.317 1.057 1.00 0.59 H new ATOM 0 HG2 LYS A 21 -12.067 2.738 2.338 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.838 3.523 0.789 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -10.629 1.449 -0.028 1.00 1.61 H new ATOM 0 HD3 LYS A 21 -11.006 0.671 1.497 1.00 1.61 H new ATOM 0 HE2 LYS A 21 -13.068 1.742 -0.487 1.00 2.40 H new ATOM 0 HE3 LYS A 21 -12.620 0.057 -0.310 1.00 2.40 H new ATOM 0 HZ1 LYS A 21 -14.627 0.489 0.876 1.00 4.35 H new ATOM 0 HZ2 LYS A 21 -13.399 0.159 2.002 1.00 4.35 H new ATOM 0 HZ3 LYS A 21 -13.912 1.758 1.749 1.00 4.35 H new ATOM 307 N ILE A 22 -7.135 2.069 2.194 1.00 0.45 N ATOM 308 CA ILE A 22 -5.981 1.378 1.647 1.00 0.43 C ATOM 309 C ILE A 22 -5.552 0.310 2.642 1.00 0.51 C ATOM 310 O ILE A 22 -5.454 -0.866 2.289 1.00 0.62 O ATOM 311 CB ILE A 22 -4.864 2.391 1.358 1.00 0.45 C ATOM 312 CG1 ILE A 22 -5.404 3.449 0.405 1.00 0.33 C ATOM 313 CG2 ILE A 22 -3.622 1.724 0.769 1.00 0.63 C ATOM 314 CD1 ILE A 22 -4.375 4.390 -0.199 1.00 0.73 C ATOM 0 H ILE A 22 -6.969 3.058 2.380 1.00 0.45 H new ATOM 0 HA ILE A 22 -6.222 0.891 0.702 1.00 0.43 H new ATOM 0 HB ILE A 22 -4.557 2.850 2.298 1.00 0.45 H new ATOM 0 HG12 ILE A 22 -5.927 2.945 -0.408 1.00 0.33 H new ATOM 0 HG13 ILE A 22 -6.144 4.046 0.938 1.00 0.33 H new ATOM 0 HG21 ILE A 22 -2.858 2.479 0.581 1.00 0.63 H new ATOM 0 HG22 ILE A 22 -3.237 0.986 1.473 1.00 0.63 H new ATOM 0 HG23 ILE A 22 -3.883 1.231 -0.167 1.00 0.63 H new ATOM 0 HD11 ILE A 22 -4.874 5.099 -0.860 1.00 0.73 H new ATOM 0 HD12 ILE A 22 -3.866 4.933 0.598 1.00 0.73 H new ATOM 0 HD13 ILE A 22 -3.646 3.814 -0.769 1.00 0.73 H new ATOM 326 N GLU A 23 -5.340 0.734 3.890 1.00 0.50 N ATOM 327 CA GLU A 23 -4.932 -0.130 4.986 1.00 0.52 C ATOM 328 C GLU A 23 -5.814 -1.382 5.023 1.00 0.52 C ATOM 329 O GLU A 23 -5.343 -2.504 4.837 1.00 0.55 O ATOM 330 CB GLU A 23 -5.007 0.681 6.295 1.00 0.55 C ATOM 331 CG GLU A 23 -3.834 0.392 7.235 1.00 0.76 C ATOM 332 CD GLU A 23 -3.687 1.516 8.247 1.00 1.89 C ATOM 333 OE1 GLU A 23 -3.132 2.556 7.827 1.00 3.15 O ATOM 334 OE2 GLU A 23 -4.130 1.323 9.397 1.00 2.74 O ATOM 0 H GLU A 23 -5.451 1.709 4.167 1.00 0.50 H new ATOM 0 HA GLU A 23 -3.906 -0.473 4.851 1.00 0.52 H new ATOM 0 HB2 GLU A 23 -5.024 1.745 6.058 1.00 0.55 H new ATOM 0 HB3 GLU A 23 -5.942 0.453 6.806 1.00 0.55 H new ATOM 0 HG2 GLU A 23 -3.996 -0.554 7.752 1.00 0.76 H new ATOM 0 HG3 GLU A 23 -2.914 0.287 6.660 1.00 0.76 H new ATOM 341 N SER A 24 -7.116 -1.155 5.193 1.00 0.52 N ATOM 342 CA SER A 24 -8.106 -2.203 5.396 1.00 0.55 C ATOM 343 C SER A 24 -8.229 -3.055 4.137 1.00 0.52 C ATOM 344 O SER A 24 -8.304 -4.280 4.204 1.00 0.64 O ATOM 345 CB SER A 24 -9.461 -1.592 5.770 1.00 0.61 C ATOM 346 OG SER A 24 -9.327 -0.720 6.875 1.00 2.30 O ATOM 0 H SER A 24 -7.517 -0.217 5.193 1.00 0.52 H new ATOM 0 HA SER A 24 -7.781 -2.841 6.218 1.00 0.55 H new ATOM 0 HB2 SER A 24 -9.868 -1.048 4.918 1.00 0.61 H new ATOM 0 HB3 SER A 24 -10.170 -2.385 6.010 1.00 0.61 H new ATOM 0 HG SER A 24 -8.937 0.128 6.577 1.00 2.30 H new ATOM 352 N SER A 25 -8.258 -2.394 2.976 1.00 0.47 N ATOM 353 CA SER A 25 -8.313 -3.068 1.694 1.00 0.52 C ATOM 354 C SER A 25 -7.130 -4.018 1.547 1.00 0.48 C ATOM 355 O SER A 25 -7.301 -5.093 0.984 1.00 0.65 O ATOM 356 CB SER A 25 -8.365 -2.048 0.553 1.00 0.63 C ATOM 357 OG SER A 25 -8.490 -2.703 -0.697 1.00 0.88 O ATOM 0 H SER A 25 -8.244 -1.376 2.908 1.00 0.47 H new ATOM 0 HA SER A 25 -9.225 -3.662 1.644 1.00 0.52 H new ATOM 0 HB2 SER A 25 -9.207 -1.372 0.701 1.00 0.63 H new ATOM 0 HB3 SER A 25 -7.461 -1.439 0.561 1.00 0.63 H new ATOM 0 HG SER A 25 -7.817 -2.354 -1.318 1.00 0.88 H new ATOM 363 N LEU A 26 -5.944 -3.642 2.019 1.00 0.43 N ATOM 364 CA LEU A 26 -4.772 -4.497 1.939 1.00 0.47 C ATOM 365 C LEU A 26 -4.805 -5.626 2.958 1.00 0.46 C ATOM 366 O LEU A 26 -4.569 -6.771 2.571 1.00 0.53 O ATOM 367 CB LEU A 26 -3.490 -3.689 2.093 1.00 0.58 C ATOM 368 CG LEU A 26 -2.906 -3.392 0.711 1.00 0.85 C ATOM 369 CD1 LEU A 26 -2.097 -2.100 0.762 1.00 1.70 C ATOM 370 CD2 LEU A 26 -2.053 -4.579 0.255 1.00 2.62 C ATOM 0 H LEU A 26 -5.773 -2.741 2.465 1.00 0.43 H new ATOM 0 HA LEU A 26 -4.788 -4.949 0.947 1.00 0.47 H new ATOM 0 HB2 LEU A 26 -3.696 -2.758 2.621 1.00 0.58 H new ATOM 0 HB3 LEU A 26 -2.768 -4.243 2.693 1.00 0.58 H new ATOM 0 HG LEU A 26 -3.707 -3.253 -0.015 1.00 0.85 H new ATOM 0 HD11 LEU A 26 -1.682 -1.891 -0.224 1.00 1.70 H new ATOM 0 HD12 LEU A 26 -2.744 -1.277 1.065 1.00 1.70 H new ATOM 0 HD13 LEU A 26 -1.285 -2.207 1.482 1.00 1.70 H new ATOM 0 HD21 LEU A 26 -1.635 -4.370 -0.730 1.00 2.62 H new ATOM 0 HD22 LEU A 26 -1.243 -4.739 0.966 1.00 2.62 H new ATOM 0 HD23 LEU A 26 -2.673 -5.474 0.204 1.00 2.62 H new ATOM 382 N THR A 27 -5.040 -5.317 4.239 1.00 0.47 N ATOM 383 CA THR A 27 -4.949 -6.283 5.330 1.00 0.56 C ATOM 384 C THR A 27 -6.070 -7.321 5.215 1.00 0.65 C ATOM 385 O THR A 27 -7.034 -7.280 5.979 1.00 1.61 O ATOM 386 CB THR A 27 -4.992 -5.550 6.678 1.00 0.79 C ATOM 387 OG1 THR A 27 -6.146 -4.743 6.730 1.00 0.82 O ATOM 388 CG2 THR A 27 -3.744 -4.688 6.892 1.00 0.98 C ATOM 0 H THR A 27 -5.301 -4.380 4.546 1.00 0.47 H new ATOM 0 HA THR A 27 -4.000 -6.816 5.266 1.00 0.56 H new ATOM 0 HB THR A 27 -5.019 -6.295 7.473 1.00 0.79 H new ATOM 0 HG1 THR A 27 -6.938 -5.293 6.555 1.00 0.82 H new ATOM 0 HG21 THR A 27 -3.810 -4.185 7.857 1.00 0.98 H new ATOM 0 HG22 THR A 27 -2.857 -5.321 6.873 1.00 0.98 H new ATOM 0 HG23 THR A 27 -3.675 -3.944 6.098 1.00 0.98 H new ATOM 396 N LYS A 28 -5.927 -8.221 4.240 1.00 1.06 N ATOM 397 CA LYS A 28 -6.884 -9.217 3.773 1.00 1.02 C ATOM 398 C LYS A 28 -6.332 -10.020 2.589 1.00 0.85 C ATOM 399 O LYS A 28 -6.688 -11.186 2.459 1.00 1.02 O ATOM 400 CB LYS A 28 -8.259 -8.605 3.435 1.00 1.15 C ATOM 401 CG LYS A 28 -8.351 -7.747 2.160 1.00 1.05 C ATOM 402 CD LYS A 28 -8.702 -8.555 0.891 1.00 1.77 C ATOM 403 CE LYS A 28 -9.374 -7.736 -0.228 1.00 1.84 C ATOM 404 NZ LYS A 28 -8.538 -6.639 -0.762 1.00 3.47 N ATOM 0 H LYS A 28 -5.057 -8.273 3.711 1.00 1.06 H new ATOM 0 HA LYS A 28 -7.039 -9.906 4.604 1.00 1.02 H new ATOM 0 HB2 LYS A 28 -8.979 -9.419 3.348 1.00 1.15 H new ATOM 0 HB3 LYS A 28 -8.573 -7.991 4.279 1.00 1.15 H new ATOM 0 HG2 LYS A 28 -9.104 -6.973 2.307 1.00 1.05 H new ATOM 0 HG3 LYS A 28 -7.399 -7.239 2.005 1.00 1.05 H new ATOM 0 HD2 LYS A 28 -7.789 -9.002 0.497 1.00 1.77 H new ATOM 0 HD3 LYS A 28 -9.364 -9.375 1.170 1.00 1.77 H new ATOM 0 HE2 LYS A 28 -9.638 -8.407 -1.045 1.00 1.84 H new ATOM 0 HE3 LYS A 28 -10.305 -7.316 0.153 1.00 1.84 H new ATOM 0 HZ1 LYS A 28 -9.121 -6.015 -1.356 1.00 3.47 H new ATOM 0 HZ2 LYS A 28 -8.138 -6.092 0.027 1.00 3.47 H new ATOM 0 HZ3 LYS A 28 -7.766 -7.038 -1.333 1.00 3.47 H new ATOM 418 N HIS A 29 -5.521 -9.407 1.704 1.00 0.72 N ATOM 419 CA HIS A 29 -5.088 -10.016 0.440 1.00 0.97 C ATOM 420 C HIS A 29 -4.651 -11.475 0.573 1.00 1.64 C ATOM 421 O HIS A 29 -5.364 -12.380 0.145 1.00 3.59 O ATOM 422 CB HIS A 29 -3.974 -9.178 -0.212 1.00 0.95 C ATOM 423 CG HIS A 29 -4.495 -8.017 -1.007 1.00 0.77 C ATOM 424 ND1 HIS A 29 -4.370 -7.855 -2.366 1.00 1.50 N ATOM 425 CD2 HIS A 29 -5.424 -7.117 -0.577 1.00 0.75 C ATOM 426 CE1 HIS A 29 -5.238 -6.907 -2.738 1.00 1.93 C ATOM 427 NE2 HIS A 29 -5.942 -6.448 -1.688 1.00 1.58 N ATOM 0 H HIS A 29 -5.148 -8.469 1.851 1.00 0.72 H new ATOM 0 HA HIS A 29 -5.967 -10.022 -0.205 1.00 0.97 H new ATOM 0 HB2 HIS A 29 -3.306 -8.807 0.565 1.00 0.95 H new ATOM 0 HB3 HIS A 29 -3.380 -9.819 -0.864 1.00 0.95 H new ATOM 0 HD1 HIS A 29 -3.733 -8.364 -2.979 1.00 1.50 H new ATOM 0 HD2 HIS A 29 -5.711 -6.949 0.451 1.00 0.75 H new ATOM 0 HE1 HIS A 29 -5.358 -6.555 -3.752 1.00 1.93 H new ATOM 435 N ARG A 30 -3.442 -11.677 1.097 1.00 1.25 N ATOM 436 CA ARG A 30 -2.730 -12.941 1.190 1.00 1.61 C ATOM 437 C ARG A 30 -1.327 -12.568 1.655 1.00 1.33 C ATOM 438 O ARG A 30 -0.781 -11.590 1.151 1.00 2.67 O ATOM 439 CB ARG A 30 -2.712 -13.705 -0.155 1.00 2.60 C ATOM 440 CG ARG A 30 -2.183 -12.905 -1.364 1.00 4.92 C ATOM 441 CD ARG A 30 -2.919 -13.283 -2.664 1.00 6.00 C ATOM 442 NE ARG A 30 -2.348 -12.606 -3.847 1.00 7.98 N ATOM 443 CZ ARG A 30 -1.207 -12.943 -4.467 1.00 9.22 C ATOM 444 NH1 ARG A 30 -0.532 -14.040 -4.106 1.00 8.84 N ATOM 445 NH2 ARG A 30 -0.721 -12.126 -5.398 1.00 11.14 N ATOM 0 H ARG A 30 -2.902 -10.907 1.493 1.00 1.25 H new ATOM 0 HA ARG A 30 -3.218 -13.626 1.884 1.00 1.61 H new ATOM 0 HB2 ARG A 30 -2.100 -14.599 -0.037 1.00 2.60 H new ATOM 0 HB3 ARG A 30 -3.725 -14.039 -0.377 1.00 2.60 H new ATOM 0 HG2 ARG A 30 -2.303 -11.838 -1.175 1.00 4.92 H new ATOM 0 HG3 ARG A 30 -1.115 -13.090 -1.483 1.00 4.92 H new ATOM 0 HD2 ARG A 30 -2.870 -14.363 -2.806 1.00 6.00 H new ATOM 0 HD3 ARG A 30 -3.973 -13.022 -2.572 1.00 6.00 H new ATOM 0 HE ARG A 30 -2.867 -11.813 -4.225 1.00 7.98 H new ATOM 0 HH11 ARG A 30 -0.884 -14.630 -3.352 1.00 8.84 H new ATOM 0 HH12 ARG A 30 0.334 -14.286 -4.585 1.00 8.84 H new ATOM 0 HH21 ARG A 30 -1.215 -11.263 -5.628 1.00 11.14 H new ATOM 0 HH22 ARG A 30 0.145 -12.362 -5.882 1.00 11.14 H new ATOM 459 N GLY A 31 -0.767 -13.275 2.640 1.00 1.06 N ATOM 460 CA GLY A 31 0.596 -13.031 3.101 1.00 1.36 C ATOM 461 C GLY A 31 0.724 -11.774 3.973 1.00 1.54 C ATOM 462 O GLY A 31 1.105 -11.872 5.136 1.00 2.57 O ATOM 0 H GLY A 31 -1.245 -14.028 3.136 1.00 1.06 H new ATOM 0 HA2 GLY A 31 0.941 -13.895 3.668 1.00 1.36 H new ATOM 0 HA3 GLY A 31 1.253 -12.934 2.237 1.00 1.36 H new ATOM 466 N ILE A 32 0.368 -10.605 3.421 1.00 1.02 N ATOM 467 CA ILE A 32 0.348 -9.294 4.058 1.00 0.80 C ATOM 468 C ILE A 32 -0.030 -9.393 5.547 1.00 0.89 C ATOM 469 O ILE A 32 -1.131 -9.811 5.901 1.00 1.31 O ATOM 470 CB ILE A 32 -0.572 -8.376 3.221 1.00 1.03 C ATOM 471 CG1 ILE A 32 -0.400 -6.866 3.386 1.00 0.82 C ATOM 472 CG2 ILE A 32 -2.043 -8.669 3.450 1.00 1.92 C ATOM 473 CD1 ILE A 32 -0.102 -6.432 4.812 1.00 1.50 C ATOM 0 H ILE A 32 0.066 -10.555 2.448 1.00 1.02 H new ATOM 0 HA ILE A 32 1.343 -8.849 4.071 1.00 0.80 H new ATOM 0 HB ILE A 32 -0.242 -8.629 2.213 1.00 1.03 H new ATOM 0 HG12 ILE A 32 0.409 -6.529 2.738 1.00 0.82 H new ATOM 0 HG13 ILE A 32 -1.308 -6.368 3.047 1.00 0.82 H new ATOM 0 HG21 ILE A 32 -2.647 -7.998 2.840 1.00 1.92 H new ATOM 0 HG22 ILE A 32 -2.256 -9.702 3.173 1.00 1.92 H new ATOM 0 HG23 ILE A 32 -2.284 -8.518 4.502 1.00 1.92 H new ATOM 0 HD11 ILE A 32 0.007 -5.348 4.847 1.00 1.50 H new ATOM 0 HD12 ILE A 32 -0.921 -6.736 5.464 1.00 1.50 H new ATOM 0 HD13 ILE A 32 0.823 -6.900 5.149 1.00 1.50 H new ATOM 485 N LEU A 33 0.903 -9.012 6.420 1.00 0.86 N ATOM 486 CA LEU A 33 0.770 -9.123 7.865 1.00 1.12 C ATOM 487 C LEU A 33 0.120 -7.864 8.442 1.00 1.12 C ATOM 488 O LEU A 33 -0.769 -7.954 9.284 1.00 1.31 O ATOM 489 CB LEU A 33 2.156 -9.350 8.490 1.00 1.40 C ATOM 490 CG LEU A 33 2.889 -10.594 7.954 1.00 1.78 C ATOM 491 CD1 LEU A 33 4.313 -10.620 8.519 1.00 2.09 C ATOM 492 CD2 LEU A 33 2.169 -11.892 8.339 1.00 3.17 C ATOM 0 H LEU A 33 1.793 -8.608 6.130 1.00 0.86 H new ATOM 0 HA LEU A 33 0.128 -9.972 8.101 1.00 1.12 H new ATOM 0 HB2 LEU A 33 2.774 -8.471 8.308 1.00 1.40 H new ATOM 0 HB3 LEU A 33 2.045 -9.444 9.570 1.00 1.40 H new ATOM 0 HG LEU A 33 2.907 -10.531 6.866 1.00 1.78 H new ATOM 0 HD11 LEU A 33 4.838 -11.499 8.143 1.00 2.09 H new ATOM 0 HD12 LEU A 33 4.844 -9.720 8.209 1.00 2.09 H new ATOM 0 HD13 LEU A 33 4.272 -10.660 9.607 1.00 2.09 H new ATOM 0 HD21 LEU A 33 2.719 -12.745 7.941 1.00 3.17 H new ATOM 0 HD22 LEU A 33 2.115 -11.970 9.425 1.00 3.17 H new ATOM 0 HD23 LEU A 33 1.161 -11.885 7.925 1.00 3.17 H new ATOM 504 N TYR A 34 0.586 -6.685 8.017 1.00 0.98 N ATOM 505 CA TYR A 34 0.167 -5.400 8.562 1.00 0.97 C ATOM 506 C TYR A 34 0.366 -4.322 7.499 1.00 0.80 C ATOM 507 O TYR A 34 1.258 -4.457 6.665 1.00 0.87 O ATOM 508 CB TYR A 34 1.019 -5.089 9.801 1.00 1.13 C ATOM 509 CG TYR A 34 0.705 -3.768 10.478 1.00 1.16 C ATOM 510 CD1 TYR A 34 -0.563 -3.552 11.050 1.00 2.50 C ATOM 511 CD2 TYR A 34 1.666 -2.739 10.504 1.00 1.21 C ATOM 512 CE1 TYR A 34 -0.883 -2.300 11.603 1.00 2.56 C ATOM 513 CE2 TYR A 34 1.362 -1.505 11.101 1.00 1.24 C ATOM 514 CZ TYR A 34 0.073 -1.269 11.606 1.00 1.30 C ATOM 515 OH TYR A 34 -0.246 -0.031 12.080 1.00 1.42 O ATOM 0 H TYR A 34 1.277 -6.601 7.271 1.00 0.98 H new ATOM 0 HA TYR A 34 -0.885 -5.429 8.847 1.00 0.97 H new ATOM 0 HB2 TYR A 34 0.887 -5.892 10.526 1.00 1.13 H new ATOM 0 HB3 TYR A 34 2.070 -5.091 9.511 1.00 1.13 H new ATOM 0 HD1 TYR A 34 -1.291 -4.350 11.064 1.00 2.50 H new ATOM 0 HD2 TYR A 34 2.639 -2.899 10.064 1.00 1.21 H new ATOM 0 HE1 TYR A 34 -1.862 -2.130 12.025 1.00 2.56 H new ATOM 0 HE2 TYR A 34 2.119 -0.738 11.172 1.00 1.24 H new ATOM 0 HH TYR A 34 0.534 0.558 12.008 1.00 1.42 H new ATOM 525 N CYS A 35 -0.424 -3.250 7.536 1.00 0.75 N ATOM 526 CA CYS A 35 -0.179 -2.049 6.744 1.00 0.65 C ATOM 527 C CYS A 35 -0.147 -0.868 7.693 1.00 0.72 C ATOM 528 O CYS A 35 -0.720 -0.947 8.777 1.00 0.96 O ATOM 529 CB CYS A 35 -1.292 -1.785 5.725 1.00 0.63 C ATOM 530 SG CYS A 35 -1.133 -2.900 4.336 1.00 1.88 S ATOM 0 H CYS A 35 -1.258 -3.192 8.121 1.00 0.75 H new ATOM 0 HA CYS A 35 0.758 -2.187 6.204 1.00 0.65 H new ATOM 0 HB2 CYS A 35 -2.266 -1.916 6.197 1.00 0.63 H new ATOM 0 HB3 CYS A 35 -1.242 -0.752 5.380 1.00 0.63 H new ATOM 0 HG CYS A 35 -1.756 -4.011 4.598 1.00 1.88 H new ATOM 536 N SER A 36 0.440 0.246 7.260 1.00 0.64 N ATOM 537 CA SER A 36 0.083 1.537 7.824 1.00 0.67 C ATOM 538 C SER A 36 0.194 2.581 6.723 1.00 0.60 C ATOM 539 O SER A 36 1.260 2.726 6.116 1.00 0.65 O ATOM 540 CB SER A 36 0.942 1.880 9.043 1.00 0.99 C ATOM 541 OG SER A 36 0.457 3.040 9.686 1.00 1.82 O ATOM 0 H SER A 36 1.153 0.278 6.532 1.00 0.64 H new ATOM 0 HA SER A 36 -0.943 1.511 8.191 1.00 0.67 H new ATOM 0 HB2 SER A 36 0.941 1.044 9.742 1.00 0.99 H new ATOM 0 HB3 SER A 36 1.976 2.035 8.734 1.00 0.99 H new ATOM 0 HG SER A 36 1.018 3.242 10.464 1.00 1.82 H new ATOM 547 N VAL A 37 -0.915 3.259 6.426 1.00 0.60 N ATOM 548 CA VAL A 37 -0.989 4.315 5.450 1.00 0.58 C ATOM 549 C VAL A 37 -1.013 5.658 6.185 1.00 0.55 C ATOM 550 O VAL A 37 -1.469 5.738 7.324 1.00 0.69 O ATOM 551 CB VAL A 37 -2.227 4.017 4.588 1.00 0.81 C ATOM 552 CG1 VAL A 37 -2.310 4.916 3.357 1.00 1.93 C ATOM 553 CG2 VAL A 37 -2.189 2.545 4.138 1.00 2.31 C ATOM 0 H VAL A 37 -1.809 3.072 6.880 1.00 0.60 H new ATOM 0 HA VAL A 37 -0.129 4.371 4.782 1.00 0.58 H new ATOM 0 HB VAL A 37 -3.108 4.214 5.199 1.00 0.81 H new ATOM 0 HG11 VAL A 37 -3.202 4.665 2.783 1.00 1.93 H new ATOM 0 HG12 VAL A 37 -2.362 5.959 3.671 1.00 1.93 H new ATOM 0 HG13 VAL A 37 -1.426 4.767 2.738 1.00 1.93 H new ATOM 0 HG21 VAL A 37 -3.065 2.329 3.526 1.00 2.31 H new ATOM 0 HG22 VAL A 37 -1.286 2.366 3.555 1.00 2.31 H new ATOM 0 HG23 VAL A 37 -2.189 1.897 5.014 1.00 2.31 H new ATOM 563 N ALA A 38 -0.499 6.722 5.560 1.00 0.57 N ATOM 564 CA ALA A 38 -0.499 8.058 6.134 1.00 0.62 C ATOM 565 C ALA A 38 -0.611 9.109 5.037 1.00 0.56 C ATOM 566 O ALA A 38 0.071 9.032 4.010 1.00 0.52 O ATOM 567 CB ALA A 38 0.759 8.296 6.964 1.00 0.72 C ATOM 0 H ALA A 38 -0.070 6.673 4.636 1.00 0.57 H new ATOM 0 HA ALA A 38 -1.364 8.142 6.792 1.00 0.62 H new ATOM 0 HB1 ALA A 38 0.734 9.302 7.382 1.00 0.72 H new ATOM 0 HB2 ALA A 38 0.804 7.568 7.774 1.00 0.72 H new ATOM 0 HB3 ALA A 38 1.639 8.188 6.330 1.00 0.72 H new ATOM 573 N LEU A 39 -1.479 10.095 5.278 1.00 0.63 N ATOM 574 CA LEU A 39 -1.847 11.098 4.292 1.00 0.64 C ATOM 575 C LEU A 39 -0.715 12.098 4.075 1.00 0.64 C ATOM 576 O LEU A 39 -0.307 12.315 2.941 1.00 0.73 O ATOM 577 CB LEU A 39 -3.215 11.727 4.612 1.00 0.85 C ATOM 578 CG LEU A 39 -3.292 12.569 5.900 1.00 1.03 C ATOM 579 CD1 LEU A 39 -3.135 14.066 5.596 1.00 1.55 C ATOM 580 CD2 LEU A 39 -4.653 12.363 6.577 1.00 1.56 C ATOM 0 H LEU A 39 -1.948 10.215 6.176 1.00 0.63 H new ATOM 0 HA LEU A 39 -1.985 10.612 3.326 1.00 0.64 H new ATOM 0 HB2 LEU A 39 -3.507 12.358 3.772 1.00 0.85 H new ATOM 0 HB3 LEU A 39 -3.952 10.927 4.681 1.00 0.85 H new ATOM 0 HG LEU A 39 -2.482 12.245 6.553 1.00 1.03 H new ATOM 0 HD11 LEU A 39 -3.194 14.634 6.524 1.00 1.55 H new ATOM 0 HD12 LEU A 39 -2.169 14.242 5.124 1.00 1.55 H new ATOM 0 HD13 LEU A 39 -3.931 14.386 4.924 1.00 1.55 H new ATOM 0 HD21 LEU A 39 -4.701 12.961 7.487 1.00 1.56 H new ATOM 0 HD22 LEU A 39 -5.448 12.672 5.898 1.00 1.56 H new ATOM 0 HD23 LEU A 39 -4.779 11.310 6.828 1.00 1.56 H new ATOM 592 N ALA A 40 -0.158 12.662 5.151 1.00 0.71 N ATOM 593 CA ALA A 40 0.919 13.642 5.057 1.00 0.87 C ATOM 594 C ALA A 40 2.115 13.049 4.310 1.00 0.88 C ATOM 595 O ALA A 40 2.636 13.633 3.362 1.00 1.15 O ATOM 596 CB ALA A 40 1.316 14.108 6.460 1.00 1.04 C ATOM 0 H ALA A 40 -0.443 12.450 6.107 1.00 0.71 H new ATOM 0 HA ALA A 40 0.572 14.507 4.492 1.00 0.87 H new ATOM 0 HB1 ALA A 40 2.120 14.840 6.386 1.00 1.04 H new ATOM 0 HB2 ALA A 40 0.455 14.563 6.949 1.00 1.04 H new ATOM 0 HB3 ALA A 40 1.656 13.253 7.045 1.00 1.04 H new ATOM 602 N THR A 41 2.518 11.842 4.707 1.00 0.77 N ATOM 603 CA THR A 41 3.593 11.095 4.088 1.00 0.92 C ATOM 604 C THR A 41 3.243 10.718 2.645 1.00 0.76 C ATOM 605 O THR A 41 4.131 10.332 1.890 1.00 0.86 O ATOM 606 CB THR A 41 3.826 9.852 4.956 1.00 1.16 C ATOM 607 OG1 THR A 41 3.535 10.153 6.310 1.00 2.24 O ATOM 608 CG2 THR A 41 5.266 9.344 4.862 1.00 1.63 C ATOM 0 H THR A 41 2.088 11.350 5.491 1.00 0.77 H new ATOM 0 HA THR A 41 4.501 11.695 4.031 1.00 0.92 H new ATOM 0 HB THR A 41 3.164 9.070 4.584 1.00 1.16 H new ATOM 0 HG1 THR A 41 3.683 9.356 6.861 1.00 2.24 H new ATOM 0 HG21 THR A 41 5.383 8.463 5.493 1.00 1.63 H new ATOM 0 HG22 THR A 41 5.493 9.083 3.828 1.00 1.63 H new ATOM 0 HG23 THR A 41 5.950 10.124 5.197 1.00 1.63 H new ATOM 616 N ASN A 42 1.954 10.798 2.276 1.00 0.63 N ATOM 617 CA ASN A 42 1.419 10.318 1.010 1.00 0.64 C ATOM 618 C ASN A 42 1.887 8.882 0.812 1.00 0.60 C ATOM 619 O ASN A 42 2.325 8.535 -0.277 1.00 0.76 O ATOM 620 CB ASN A 42 1.854 11.222 -0.159 1.00 0.93 C ATOM 621 CG ASN A 42 1.196 12.596 -0.159 1.00 1.48 C ATOM 622 OD1 ASN A 42 0.368 12.888 -1.017 1.00 2.01 O ATOM 623 ND2 ASN A 42 1.570 13.480 0.762 1.00 2.77 N ATOM 0 H ASN A 42 1.241 11.213 2.876 1.00 0.63 H new ATOM 0 HA ASN A 42 0.330 10.348 1.032 1.00 0.64 H new ATOM 0 HB2 ASN A 42 2.936 11.349 -0.123 1.00 0.93 H new ATOM 0 HB3 ASN A 42 1.623 10.720 -1.098 1.00 0.93 H new ATOM 0 HD21 ASN A 42 1.167 14.417 0.763 1.00 2.77 H new ATOM 0 HD22 ASN A 42 2.259 13.221 1.468 1.00 2.77 H new ATOM 630 N LYS A 43 1.858 8.064 1.874 1.00 0.58 N ATOM 631 CA LYS A 43 2.538 6.774 1.890 1.00 0.67 C ATOM 632 C LYS A 43 1.595 5.667 2.340 1.00 0.62 C ATOM 633 O LYS A 43 0.783 5.881 3.234 1.00 0.68 O ATOM 634 CB LYS A 43 3.805 6.830 2.763 1.00 0.85 C ATOM 635 CG LYS A 43 4.543 5.483 2.802 1.00 1.27 C ATOM 636 CD LYS A 43 5.883 5.527 3.550 1.00 1.10 C ATOM 637 CE LYS A 43 7.004 6.192 2.738 1.00 1.13 C ATOM 638 NZ LYS A 43 8.345 5.701 3.138 1.00 1.41 N ATOM 0 H LYS A 43 1.363 8.282 2.739 1.00 0.58 H new ATOM 0 HA LYS A 43 2.852 6.542 0.872 1.00 0.67 H new ATOM 0 HB2 LYS A 43 4.475 7.599 2.378 1.00 0.85 H new ATOM 0 HB3 LYS A 43 3.533 7.123 3.777 1.00 0.85 H new ATOM 0 HG2 LYS A 43 3.899 4.741 3.274 1.00 1.27 H new ATOM 0 HG3 LYS A 43 4.720 5.147 1.780 1.00 1.27 H new ATOM 0 HD2 LYS A 43 5.752 6.068 4.487 1.00 1.10 H new ATOM 0 HD3 LYS A 43 6.182 4.511 3.807 1.00 1.10 H new ATOM 0 HE2 LYS A 43 6.848 5.997 1.677 1.00 1.13 H new ATOM 0 HE3 LYS A 43 6.958 7.273 2.874 1.00 1.13 H new ATOM 0 HZ1 LYS A 43 9.076 6.211 2.602 1.00 1.41 H new ATOM 0 HZ2 LYS A 43 8.485 5.864 4.156 1.00 1.41 H new ATOM 0 HZ3 LYS A 43 8.416 4.683 2.937 1.00 1.41 H new ATOM 652 N ALA A 44 1.766 4.478 1.757 1.00 0.61 N ATOM 653 CA ALA A 44 1.284 3.203 2.257 1.00 0.64 C ATOM 654 C ALA A 44 2.502 2.321 2.505 1.00 0.69 C ATOM 655 O ALA A 44 3.154 1.929 1.535 1.00 0.87 O ATOM 656 CB ALA A 44 0.346 2.574 1.221 1.00 0.64 C ATOM 0 H ALA A 44 2.272 4.382 0.877 1.00 0.61 H new ATOM 0 HA ALA A 44 0.723 3.323 3.184 1.00 0.64 H new ATOM 0 HB1 ALA A 44 -0.018 1.616 1.593 1.00 0.64 H new ATOM 0 HB2 ALA A 44 -0.499 3.239 1.044 1.00 0.64 H new ATOM 0 HB3 ALA A 44 0.887 2.418 0.288 1.00 0.64 H new ATOM 662 N HIS A 45 2.831 2.027 3.776 1.00 0.64 N ATOM 663 CA HIS A 45 3.780 0.968 4.084 1.00 0.72 C ATOM 664 C HIS A 45 2.994 -0.325 4.214 1.00 0.68 C ATOM 665 O HIS A 45 1.889 -0.320 4.762 1.00 0.64 O ATOM 666 CB HIS A 45 4.656 1.274 5.315 1.00 0.87 C ATOM 667 CG HIS A 45 4.250 0.699 6.655 1.00 0.94 C ATOM 668 ND1 HIS A 45 4.109 -0.632 6.976 1.00 1.22 N flip ATOM 669 CD2 HIS A 45 4.313 1.388 7.843 1.00 0.96 C flip ATOM 670 CE1 HIS A 45 4.054 -0.747 8.366 1.00 1.36 C flip ATOM 671 NE2 HIS A 45 4.181 0.500 8.843 1.00 1.20 N flip ATOM 0 H HIS A 45 2.452 2.508 4.592 1.00 0.64 H new ATOM 0 HA HIS A 45 4.504 0.878 3.274 1.00 0.72 H new ATOM 0 HB2 HIS A 45 5.666 0.925 5.098 1.00 0.87 H new ATOM 0 HB3 HIS A 45 4.709 2.357 5.422 1.00 0.87 H new ATOM 0 HD2 HIS A 45 4.445 2.454 7.953 1.00 0.96 H new ATOM 0 HE1 HIS A 45 3.934 -1.654 8.940 1.00 1.36 H new ATOM 0 HE2 HIS A 45 4.178 0.742 9.834 1.00 1.20 H new ATOM 679 N ILE A 46 3.590 -1.419 3.740 1.00 0.77 N ATOM 680 CA ILE A 46 3.007 -2.742 3.794 1.00 0.71 C ATOM 681 C ILE A 46 4.059 -3.704 4.342 1.00 0.80 C ATOM 682 O ILE A 46 5.171 -3.748 3.825 1.00 0.90 O ATOM 683 CB ILE A 46 2.548 -3.167 2.391 1.00 0.69 C ATOM 684 CG1 ILE A 46 1.641 -2.150 1.682 1.00 0.63 C ATOM 685 CG2 ILE A 46 1.776 -4.480 2.512 1.00 0.85 C ATOM 686 CD1 ILE A 46 2.438 -1.199 0.789 1.00 1.10 C ATOM 0 H ILE A 46 4.510 -1.400 3.300 1.00 0.77 H new ATOM 0 HA ILE A 46 2.133 -2.751 4.446 1.00 0.71 H new ATOM 0 HB ILE A 46 3.452 -3.257 1.789 1.00 0.69 H new ATOM 0 HG12 ILE A 46 0.903 -2.680 1.080 1.00 0.63 H new ATOM 0 HG13 ILE A 46 1.091 -1.574 2.426 1.00 0.63 H new ATOM 0 HG21 ILE A 46 1.442 -4.798 1.524 1.00 0.85 H new ATOM 0 HG22 ILE A 46 2.424 -5.245 2.939 1.00 0.85 H new ATOM 0 HG23 ILE A 46 0.911 -4.335 3.159 1.00 0.85 H new ATOM 0 HD11 ILE A 46 1.758 -0.497 0.307 1.00 1.10 H new ATOM 0 HD12 ILE A 46 3.158 -0.649 1.395 1.00 1.10 H new ATOM 0 HD13 ILE A 46 2.967 -1.772 0.028 1.00 1.10 H new ATOM 698 N LYS A 47 3.694 -4.477 5.365 1.00 0.81 N ATOM 699 CA LYS A 47 4.462 -5.578 5.936 1.00 0.93 C ATOM 700 C LYS A 47 4.021 -6.884 5.277 1.00 0.76 C ATOM 701 O LYS A 47 3.281 -7.665 5.869 1.00 1.20 O ATOM 702 CB LYS A 47 4.255 -5.635 7.454 1.00 1.11 C ATOM 703 CG LYS A 47 4.873 -4.433 8.177 1.00 1.25 C ATOM 704 CD LYS A 47 6.351 -4.705 8.485 1.00 0.87 C ATOM 705 CE LYS A 47 6.973 -3.510 9.220 1.00 1.11 C ATOM 706 NZ LYS A 47 8.422 -3.699 9.439 1.00 2.24 N ATOM 0 H LYS A 47 2.803 -4.342 5.843 1.00 0.81 H new ATOM 0 HA LYS A 47 5.525 -5.425 5.749 1.00 0.93 H new ATOM 0 HB2 LYS A 47 3.187 -5.675 7.670 1.00 1.11 H new ATOM 0 HB3 LYS A 47 4.694 -6.554 7.843 1.00 1.11 H new ATOM 0 HG2 LYS A 47 4.781 -3.540 7.559 1.00 1.25 H new ATOM 0 HG3 LYS A 47 4.331 -4.237 9.102 1.00 1.25 H new ATOM 0 HD2 LYS A 47 6.442 -5.603 9.096 1.00 0.87 H new ATOM 0 HD3 LYS A 47 6.894 -4.893 7.558 1.00 0.87 H new ATOM 0 HE2 LYS A 47 6.808 -2.601 8.642 1.00 1.11 H new ATOM 0 HE3 LYS A 47 6.474 -3.373 10.180 1.00 1.11 H new ATOM 0 HZ1 LYS A 47 8.808 -2.872 9.938 1.00 2.24 H new ATOM 0 HZ2 LYS A 47 8.578 -4.553 10.012 1.00 2.24 H new ATOM 0 HZ3 LYS A 47 8.901 -3.805 8.522 1.00 2.24 H new ATOM 720 N TYR A 48 4.449 -7.089 4.033 1.00 0.60 N ATOM 721 CA TYR A 48 4.178 -8.271 3.233 1.00 0.50 C ATOM 722 C TYR A 48 5.442 -9.026 2.815 1.00 0.64 C ATOM 723 O TYR A 48 6.571 -8.626 3.106 1.00 0.88 O ATOM 724 CB TYR A 48 3.378 -7.866 1.993 1.00 0.50 C ATOM 725 CG TYR A 48 4.169 -7.140 0.917 1.00 0.63 C ATOM 726 CD1 TYR A 48 4.533 -5.795 1.084 1.00 2.19 C ATOM 727 CD2 TYR A 48 4.506 -7.794 -0.279 1.00 1.43 C ATOM 728 CE1 TYR A 48 5.086 -5.072 0.017 1.00 2.45 C ATOM 729 CE2 TYR A 48 4.967 -7.054 -1.379 1.00 1.44 C ATOM 730 CZ TYR A 48 5.237 -5.686 -1.237 1.00 1.29 C ATOM 731 OH TYR A 48 5.647 -4.966 -2.316 1.00 1.80 O ATOM 0 H TYR A 48 5.019 -6.403 3.538 1.00 0.60 H new ATOM 0 HA TYR A 48 3.604 -8.956 3.857 1.00 0.50 H new ATOM 0 HB2 TYR A 48 2.939 -8.763 1.555 1.00 0.50 H new ATOM 0 HB3 TYR A 48 2.552 -7.227 2.306 1.00 0.50 H new ATOM 0 HD1 TYR A 48 4.386 -5.314 2.040 1.00 2.19 H new ATOM 0 HD2 TYR A 48 4.410 -8.867 -0.353 1.00 1.43 H new ATOM 0 HE1 TYR A 48 5.395 -4.047 0.159 1.00 2.45 H new ATOM 0 HE2 TYR A 48 5.113 -7.538 -2.333 1.00 1.44 H new ATOM 0 HH TYR A 48 5.697 -5.552 -3.100 1.00 1.80 H new ATOM 741 N ASP A 49 5.182 -10.115 2.092 1.00 0.79 N ATOM 742 CA ASP A 49 6.059 -11.161 1.609 1.00 0.74 C ATOM 743 C ASP A 49 6.013 -11.151 0.070 1.00 0.66 C ATOM 744 O ASP A 49 5.187 -11.831 -0.550 1.00 0.77 O ATOM 745 CB ASP A 49 5.591 -12.498 2.217 1.00 0.89 C ATOM 746 CG ASP A 49 4.083 -12.608 2.445 1.00 2.55 C ATOM 747 OD1 ASP A 49 3.326 -11.885 1.753 1.00 4.07 O ATOM 748 OD2 ASP A 49 3.706 -13.364 3.363 1.00 3.40 O ATOM 0 H ASP A 49 4.223 -10.300 1.798 1.00 0.79 H new ATOM 0 HA ASP A 49 7.096 -11.008 1.909 1.00 0.74 H new ATOM 0 HB2 ASP A 49 5.905 -13.309 1.560 1.00 0.89 H new ATOM 0 HB3 ASP A 49 6.100 -12.645 3.170 1.00 0.89 H new ATOM 753 N PRO A 50 6.874 -10.353 -0.591 1.00 0.82 N ATOM 754 CA PRO A 50 6.786 -10.107 -2.024 1.00 0.88 C ATOM 755 C PRO A 50 6.941 -11.379 -2.856 1.00 0.94 C ATOM 756 O PRO A 50 6.474 -11.422 -3.992 1.00 1.17 O ATOM 757 CB PRO A 50 7.863 -9.065 -2.349 1.00 1.17 C ATOM 758 CG PRO A 50 8.870 -9.226 -1.213 1.00 1.35 C ATOM 759 CD PRO A 50 7.994 -9.619 -0.026 1.00 1.15 C ATOM 0 HA PRO A 50 5.794 -9.738 -2.285 1.00 0.88 H new ATOM 0 HB2 PRO A 50 8.321 -9.251 -3.320 1.00 1.17 H new ATOM 0 HB3 PRO A 50 7.450 -8.057 -2.379 1.00 1.17 H new ATOM 0 HG2 PRO A 50 9.612 -9.992 -1.438 1.00 1.35 H new ATOM 0 HG3 PRO A 50 9.415 -8.301 -1.023 1.00 1.35 H new ATOM 0 HD2 PRO A 50 8.548 -10.234 0.683 1.00 1.15 H new ATOM 0 HD3 PRO A 50 7.651 -8.738 0.517 1.00 1.15 H new ATOM 767 N GLU A 51 7.564 -12.415 -2.294 1.00 1.04 N ATOM 768 CA GLU A 51 7.673 -13.711 -2.934 1.00 1.10 C ATOM 769 C GLU A 51 6.298 -14.302 -3.277 1.00 1.15 C ATOM 770 O GLU A 51 6.198 -15.050 -4.247 1.00 1.56 O ATOM 771 CB GLU A 51 8.479 -14.652 -2.032 1.00 1.19 C ATOM 772 CG GLU A 51 9.872 -14.075 -1.727 1.00 2.17 C ATOM 773 CD GLU A 51 10.764 -15.053 -0.972 1.00 2.36 C ATOM 774 OE1 GLU A 51 10.267 -16.146 -0.625 1.00 2.85 O ATOM 775 OE2 GLU A 51 11.933 -14.674 -0.748 1.00 3.03 O ATOM 0 H GLU A 51 8.007 -12.371 -1.376 1.00 1.04 H new ATOM 0 HA GLU A 51 8.196 -13.588 -3.882 1.00 1.10 H new ATOM 0 HB2 GLU A 51 7.939 -14.817 -1.100 1.00 1.19 H new ATOM 0 HB3 GLU A 51 8.583 -15.623 -2.516 1.00 1.19 H new ATOM 0 HG2 GLU A 51 10.357 -13.795 -2.662 1.00 2.17 H new ATOM 0 HG3 GLU A 51 9.762 -13.163 -1.140 1.00 2.17 H new ATOM 782 N ILE A 52 5.251 -13.999 -2.491 1.00 1.01 N ATOM 783 CA ILE A 52 3.940 -14.626 -2.654 1.00 1.02 C ATOM 784 C ILE A 52 2.842 -13.662 -3.096 1.00 1.09 C ATOM 785 O ILE A 52 2.143 -13.934 -4.077 1.00 1.37 O ATOM 786 CB ILE A 52 3.548 -15.440 -1.414 1.00 0.89 C ATOM 787 CG1 ILE A 52 3.528 -14.644 -0.105 1.00 0.69 C ATOM 788 CG2 ILE A 52 4.464 -16.671 -1.301 1.00 1.22 C ATOM 789 CD1 ILE A 52 3.000 -15.530 1.029 1.00 0.92 C ATOM 0 H ILE A 52 5.294 -13.318 -1.733 1.00 1.01 H new ATOM 0 HA ILE A 52 4.043 -15.324 -3.485 1.00 1.02 H new ATOM 0 HB ILE A 52 2.513 -15.749 -1.562 1.00 0.89 H new ATOM 0 HG12 ILE A 52 4.532 -14.291 0.133 1.00 0.69 H new ATOM 0 HG13 ILE A 52 2.897 -13.762 -0.214 1.00 0.69 H new ATOM 0 HG21 ILE A 52 4.187 -17.251 -0.421 1.00 1.22 H new ATOM 0 HG22 ILE A 52 4.354 -17.289 -2.192 1.00 1.22 H new ATOM 0 HG23 ILE A 52 5.501 -16.346 -1.210 1.00 1.22 H new ATOM 0 HD11 ILE A 52 2.987 -14.961 1.959 1.00 0.92 H new ATOM 0 HD12 ILE A 52 1.989 -15.861 0.792 1.00 0.92 H new ATOM 0 HD13 ILE A 52 3.648 -16.399 1.144 1.00 0.92 H new ATOM 801 N ILE A 53 2.636 -12.564 -2.370 1.00 1.04 N ATOM 802 CA ILE A 53 1.625 -11.594 -2.782 1.00 1.14 C ATOM 803 C ILE A 53 2.155 -10.825 -3.982 1.00 0.97 C ATOM 804 O ILE A 53 1.632 -10.948 -5.091 1.00 1.02 O ATOM 805 CB ILE A 53 1.052 -10.737 -1.640 1.00 1.24 C ATOM 806 CG1 ILE A 53 0.014 -9.755 -2.213 1.00 1.34 C ATOM 807 CG2 ILE A 53 2.086 -9.972 -0.828 1.00 1.20 C ATOM 808 CD1 ILE A 53 -0.709 -8.938 -1.141 1.00 1.80 C ATOM 0 H ILE A 53 3.141 -12.328 -1.516 1.00 1.04 H new ATOM 0 HA ILE A 53 0.729 -12.128 -3.097 1.00 1.14 H new ATOM 0 HB ILE A 53 0.597 -11.439 -0.941 1.00 1.24 H new ATOM 0 HG12 ILE A 53 0.512 -9.074 -2.903 1.00 1.34 H new ATOM 0 HG13 ILE A 53 -0.722 -10.313 -2.791 1.00 1.34 H new ATOM 0 HG21 ILE A 53 1.585 -9.399 -0.048 1.00 1.20 H new ATOM 0 HG22 ILE A 53 2.782 -10.675 -0.371 1.00 1.20 H new ATOM 0 HG23 ILE A 53 2.633 -9.293 -1.482 1.00 1.20 H new ATOM 0 HD11 ILE A 53 -1.425 -8.268 -1.616 1.00 1.80 H new ATOM 0 HD12 ILE A 53 -1.235 -9.611 -0.464 1.00 1.80 H new ATOM 0 HD13 ILE A 53 0.018 -8.353 -0.578 1.00 1.80 H new ATOM 820 N GLY A 54 3.240 -10.096 -3.750 1.00 0.96 N ATOM 821 CA GLY A 54 3.975 -9.392 -4.776 1.00 0.83 C ATOM 822 C GLY A 54 3.532 -7.932 -4.883 1.00 0.75 C ATOM 823 O GLY A 54 2.368 -7.610 -4.652 1.00 0.76 O ATOM 0 H GLY A 54 3.637 -9.980 -2.818 1.00 0.96 H new ATOM 0 HA2 GLY A 54 5.041 -9.434 -4.555 1.00 0.83 H new ATOM 0 HA3 GLY A 54 3.829 -9.889 -5.735 1.00 0.83 H new ATOM 827 N PRO A 55 4.466 -7.038 -5.243 1.00 0.73 N ATOM 828 CA PRO A 55 4.209 -5.613 -5.408 1.00 0.73 C ATOM 829 C PRO A 55 3.048 -5.353 -6.377 1.00 0.65 C ATOM 830 O PRO A 55 2.203 -4.508 -6.107 1.00 0.62 O ATOM 831 CB PRO A 55 5.532 -5.001 -5.889 1.00 0.81 C ATOM 832 CG PRO A 55 6.363 -6.188 -6.377 1.00 0.73 C ATOM 833 CD PRO A 55 5.846 -7.366 -5.553 1.00 0.76 C ATOM 0 HA PRO A 55 3.892 -5.152 -4.472 1.00 0.73 H new ATOM 0 HB2 PRO A 55 5.365 -4.280 -6.690 1.00 0.81 H new ATOM 0 HB3 PRO A 55 6.038 -4.470 -5.082 1.00 0.81 H new ATOM 0 HG2 PRO A 55 6.227 -6.358 -7.445 1.00 0.73 H new ATOM 0 HG3 PRO A 55 7.428 -6.024 -6.213 1.00 0.73 H new ATOM 0 HD2 PRO A 55 5.913 -8.298 -6.114 1.00 0.76 H new ATOM 0 HD3 PRO A 55 6.433 -7.498 -4.644 1.00 0.76 H new ATOM 841 N ARG A 56 3.003 -6.064 -7.508 1.00 0.66 N ATOM 842 CA ARG A 56 2.005 -5.838 -8.553 1.00 0.71 C ATOM 843 C ARG A 56 0.569 -5.956 -8.024 1.00 0.61 C ATOM 844 O ARG A 56 -0.240 -5.058 -8.246 1.00 0.64 O ATOM 845 CB ARG A 56 2.241 -6.805 -9.721 1.00 0.81 C ATOM 846 CG ARG A 56 3.566 -6.509 -10.435 1.00 1.69 C ATOM 847 CD ARG A 56 3.755 -7.465 -11.617 1.00 2.14 C ATOM 848 NE ARG A 56 5.019 -7.190 -12.321 1.00 3.29 N ATOM 849 CZ ARG A 56 5.496 -7.910 -13.350 1.00 4.31 C ATOM 850 NH1 ARG A 56 4.798 -8.953 -13.811 1.00 4.66 N ATOM 851 NH2 ARG A 56 6.666 -7.582 -13.911 1.00 5.58 N ATOM 0 H ARG A 56 3.660 -6.814 -7.723 1.00 0.66 H new ATOM 0 HA ARG A 56 2.123 -4.814 -8.907 1.00 0.71 H new ATOM 0 HB2 ARG A 56 2.247 -7.830 -9.351 1.00 0.81 H new ATOM 0 HB3 ARG A 56 1.418 -6.727 -10.431 1.00 0.81 H new ATOM 0 HG2 ARG A 56 3.575 -5.477 -10.787 1.00 1.69 H new ATOM 0 HG3 ARG A 56 4.396 -6.615 -9.736 1.00 1.69 H new ATOM 0 HD2 ARG A 56 3.750 -8.495 -11.261 1.00 2.14 H new ATOM 0 HD3 ARG A 56 2.919 -7.363 -12.309 1.00 2.14 H new ATOM 0 HE ARG A 56 5.573 -6.394 -12.004 1.00 3.29 H new ATOM 0 HH11 ARG A 56 3.906 -9.200 -13.382 1.00 4.66 H new ATOM 0 HH12 ARG A 56 5.157 -9.502 -14.592 1.00 4.66 H new ATOM 0 HH21 ARG A 56 7.196 -6.785 -13.557 1.00 5.58 H new ATOM 0 HH22 ARG A 56 7.028 -8.129 -14.692 1.00 5.58 H new ATOM 865 N ASP A 57 0.265 -7.067 -7.341 1.00 0.55 N ATOM 866 CA ASP A 57 -1.039 -7.355 -6.739 1.00 0.53 C ATOM 867 C ASP A 57 -1.520 -6.129 -5.957 1.00 0.48 C ATOM 868 O ASP A 57 -2.578 -5.555 -6.229 1.00 0.50 O ATOM 869 CB ASP A 57 -0.869 -8.605 -5.852 1.00 0.60 C ATOM 870 CG ASP A 57 -2.104 -9.010 -5.051 1.00 1.55 C ATOM 871 OD1 ASP A 57 -2.629 -8.156 -4.311 1.00 2.61 O ATOM 872 OD2 ASP A 57 -2.456 -10.211 -5.111 1.00 2.54 O ATOM 0 H ASP A 57 0.943 -7.813 -7.188 1.00 0.55 H new ATOM 0 HA ASP A 57 -1.802 -7.562 -7.489 1.00 0.53 H new ATOM 0 HB2 ASP A 57 -0.576 -9.442 -6.485 1.00 0.60 H new ATOM 0 HB3 ASP A 57 -0.048 -8.428 -5.157 1.00 0.60 H new ATOM 877 N ILE A 58 -0.668 -5.690 -5.031 1.00 0.46 N ATOM 878 CA ILE A 58 -0.886 -4.517 -4.207 1.00 0.45 C ATOM 879 C ILE A 58 -1.119 -3.289 -5.081 1.00 0.50 C ATOM 880 O ILE A 58 -2.203 -2.705 -5.054 1.00 0.55 O ATOM 881 CB ILE A 58 0.309 -4.353 -3.249 1.00 0.53 C ATOM 882 CG1 ILE A 58 0.400 -5.610 -2.363 1.00 0.55 C ATOM 883 CG2 ILE A 58 0.192 -3.035 -2.470 1.00 0.63 C ATOM 884 CD1 ILE A 58 1.401 -5.465 -1.222 1.00 0.96 C ATOM 0 H ILE A 58 0.216 -6.159 -4.833 1.00 0.46 H new ATOM 0 HA ILE A 58 -1.785 -4.636 -3.603 1.00 0.45 H new ATOM 0 HB ILE A 58 1.249 -4.277 -3.795 1.00 0.53 H new ATOM 0 HG12 ILE A 58 -0.585 -5.828 -1.949 1.00 0.55 H new ATOM 0 HG13 ILE A 58 0.682 -6.463 -2.980 1.00 0.55 H new ATOM 0 HG21 ILE A 58 1.044 -2.933 -1.797 1.00 0.63 H new ATOM 0 HG22 ILE A 58 0.180 -2.199 -3.169 1.00 0.63 H new ATOM 0 HG23 ILE A 58 -0.731 -3.036 -1.890 1.00 0.63 H new ATOM 0 HD11 ILE A 58 1.419 -6.383 -0.635 1.00 0.96 H new ATOM 0 HD12 ILE A 58 2.394 -5.276 -1.631 1.00 0.96 H new ATOM 0 HD13 ILE A 58 1.107 -4.632 -0.584 1.00 0.96 H new ATOM 896 N ILE A 59 -0.092 -2.895 -5.836 1.00 0.53 N ATOM 897 CA ILE A 59 -0.079 -1.677 -6.628 1.00 0.55 C ATOM 898 C ILE A 59 -1.363 -1.578 -7.445 1.00 0.54 C ATOM 899 O ILE A 59 -2.069 -0.581 -7.350 1.00 0.59 O ATOM 900 CB ILE A 59 1.200 -1.632 -7.488 1.00 0.61 C ATOM 901 CG1 ILE A 59 2.411 -1.356 -6.576 1.00 0.85 C ATOM 902 CG2 ILE A 59 1.131 -0.569 -8.596 1.00 0.86 C ATOM 903 CD1 ILE A 59 3.747 -1.650 -7.264 1.00 1.25 C ATOM 0 H ILE A 59 0.772 -3.432 -5.911 1.00 0.53 H new ATOM 0 HA ILE A 59 -0.054 -0.800 -5.982 1.00 0.55 H new ATOM 0 HB ILE A 59 1.302 -2.599 -7.981 1.00 0.61 H new ATOM 0 HG12 ILE A 59 2.392 -0.313 -6.259 1.00 0.85 H new ATOM 0 HG13 ILE A 59 2.329 -1.965 -5.675 1.00 0.85 H new ATOM 0 HG21 ILE A 59 2.057 -0.581 -9.170 1.00 0.86 H new ATOM 0 HG22 ILE A 59 0.292 -0.786 -9.257 1.00 0.86 H new ATOM 0 HG23 ILE A 59 0.995 0.415 -8.148 1.00 0.86 H new ATOM 0 HD11 ILE A 59 4.565 -1.438 -6.576 1.00 1.25 H new ATOM 0 HD12 ILE A 59 3.782 -2.699 -7.557 1.00 1.25 H new ATOM 0 HD13 ILE A 59 3.846 -1.022 -8.150 1.00 1.25 H new ATOM 915 N HIS A 60 -1.694 -2.618 -8.207 1.00 0.53 N ATOM 916 CA HIS A 60 -2.835 -2.568 -9.106 1.00 0.57 C ATOM 917 C HIS A 60 -4.157 -2.529 -8.344 1.00 0.52 C ATOM 918 O HIS A 60 -5.119 -1.912 -8.802 1.00 0.55 O ATOM 919 CB HIS A 60 -2.755 -3.700 -10.132 1.00 0.77 C ATOM 920 CG HIS A 60 -1.550 -3.544 -11.026 1.00 1.31 C ATOM 921 ND1 HIS A 60 -1.127 -2.370 -11.613 1.00 2.50 N ATOM 922 CD2 HIS A 60 -0.623 -4.509 -11.313 1.00 1.53 C ATOM 923 CE1 HIS A 60 0.032 -2.632 -12.239 1.00 2.92 C ATOM 924 NE2 HIS A 60 0.384 -3.922 -12.085 1.00 2.35 N ATOM 0 H HIS A 60 -1.186 -3.503 -8.217 1.00 0.53 H new ATOM 0 HA HIS A 60 -2.799 -1.633 -9.664 1.00 0.57 H new ATOM 0 HB2 HIS A 60 -2.706 -4.659 -9.616 1.00 0.77 H new ATOM 0 HB3 HIS A 60 -3.661 -3.710 -10.738 1.00 0.77 H new ATOM 0 HD1 HIS A 60 -1.605 -1.470 -11.578 1.00 2.50 H new ATOM 0 HD2 HIS A 60 -0.662 -5.541 -10.999 1.00 1.53 H new ATOM 0 HE1 HIS A 60 0.606 -1.904 -12.793 1.00 2.92 H new ATOM 932 N THR A 61 -4.221 -3.134 -7.157 1.00 0.52 N ATOM 933 CA THR A 61 -5.415 -2.990 -6.341 1.00 0.59 C ATOM 934 C THR A 61 -5.548 -1.542 -5.863 1.00 0.53 C ATOM 935 O THR A 61 -6.597 -0.925 -6.036 1.00 0.56 O ATOM 936 CB THR A 61 -5.410 -4.007 -5.198 1.00 0.73 C ATOM 937 OG1 THR A 61 -5.292 -5.294 -5.767 1.00 0.82 O ATOM 938 CG2 THR A 61 -6.726 -3.940 -4.415 1.00 0.95 C ATOM 0 H THR A 61 -3.482 -3.710 -6.753 1.00 0.52 H new ATOM 0 HA THR A 61 -6.300 -3.209 -6.938 1.00 0.59 H new ATOM 0 HB THR A 61 -4.584 -3.792 -4.520 1.00 0.73 H new ATOM 0 HG1 THR A 61 -4.351 -5.477 -5.969 1.00 0.82 H new ATOM 0 HG21 THR A 61 -6.705 -4.670 -3.606 1.00 0.95 H new ATOM 0 HG22 THR A 61 -6.851 -2.940 -3.999 1.00 0.95 H new ATOM 0 HG23 THR A 61 -7.558 -4.162 -5.083 1.00 0.95 H new ATOM 946 N ILE A 62 -4.492 -0.980 -5.270 1.00 0.50 N ATOM 947 CA ILE A 62 -4.540 0.376 -4.740 1.00 0.55 C ATOM 948 C ILE A 62 -4.757 1.401 -5.863 1.00 0.49 C ATOM 949 O ILE A 62 -5.460 2.391 -5.666 1.00 0.50 O ATOM 950 CB ILE A 62 -3.304 0.634 -3.857 1.00 0.74 C ATOM 951 CG1 ILE A 62 -3.184 -0.404 -2.717 1.00 0.91 C ATOM 952 CG2 ILE A 62 -3.345 2.047 -3.259 1.00 0.91 C ATOM 953 CD1 ILE A 62 -4.514 -0.763 -2.046 1.00 2.09 C ATOM 0 H ILE A 62 -3.594 -1.448 -5.147 1.00 0.50 H new ATOM 0 HA ILE A 62 -5.406 0.496 -4.089 1.00 0.55 H new ATOM 0 HB ILE A 62 -2.430 0.539 -4.501 1.00 0.74 H new ATOM 0 HG12 ILE A 62 -2.735 -1.314 -3.116 1.00 0.91 H new ATOM 0 HG13 ILE A 62 -2.502 -0.017 -1.960 1.00 0.91 H new ATOM 0 HG21 ILE A 62 -2.462 2.206 -2.640 1.00 0.91 H new ATOM 0 HG22 ILE A 62 -3.361 2.782 -4.064 1.00 0.91 H new ATOM 0 HG23 ILE A 62 -4.241 2.158 -2.649 1.00 0.91 H new ATOM 0 HD11 ILE A 62 -4.338 -1.496 -1.259 1.00 2.09 H new ATOM 0 HD12 ILE A 62 -4.957 0.134 -1.614 1.00 2.09 H new ATOM 0 HD13 ILE A 62 -5.194 -1.182 -2.787 1.00 2.09 H new ATOM 965 N GLU A 63 -4.213 1.135 -7.052 1.00 0.50 N ATOM 966 CA GLU A 63 -4.523 1.835 -8.280 1.00 0.53 C ATOM 967 C GLU A 63 -6.039 1.774 -8.509 1.00 0.53 C ATOM 968 O GLU A 63 -6.715 2.801 -8.515 1.00 0.61 O ATOM 969 CB GLU A 63 -3.697 1.165 -9.388 1.00 0.57 C ATOM 970 CG GLU A 63 -3.758 1.848 -10.750 1.00 0.70 C ATOM 971 CD GLU A 63 -2.927 1.110 -11.803 1.00 1.70 C ATOM 972 OE1 GLU A 63 -2.314 0.072 -11.455 1.00 2.81 O ATOM 973 OE2 GLU A 63 -2.923 1.594 -12.953 1.00 2.64 O ATOM 0 H GLU A 63 -3.520 0.398 -7.181 1.00 0.50 H new ATOM 0 HA GLU A 63 -4.263 2.893 -8.256 1.00 0.53 H new ATOM 0 HB2 GLU A 63 -2.656 1.123 -9.067 1.00 0.57 H new ATOM 0 HB3 GLU A 63 -4.038 0.136 -9.500 1.00 0.57 H new ATOM 0 HG2 GLU A 63 -4.795 1.903 -11.081 1.00 0.70 H new ATOM 0 HG3 GLU A 63 -3.398 2.873 -10.658 1.00 0.70 H new ATOM 980 N SER A 64 -6.575 0.553 -8.631 1.00 0.53 N ATOM 981 CA SER A 64 -7.988 0.283 -8.877 1.00 0.60 C ATOM 982 C SER A 64 -8.912 0.989 -7.872 1.00 0.63 C ATOM 983 O SER A 64 -9.961 1.498 -8.261 1.00 0.72 O ATOM 984 CB SER A 64 -8.218 -1.232 -8.920 1.00 0.64 C ATOM 985 OG SER A 64 -9.537 -1.543 -9.326 1.00 1.05 O ATOM 0 H SER A 64 -6.016 -0.297 -8.558 1.00 0.53 H new ATOM 0 HA SER A 64 -8.253 0.703 -9.847 1.00 0.60 H new ATOM 0 HB2 SER A 64 -7.507 -1.690 -9.607 1.00 0.64 H new ATOM 0 HB3 SER A 64 -8.029 -1.658 -7.935 1.00 0.64 H new ATOM 0 HG SER A 64 -9.653 -2.516 -9.345 1.00 1.05 H new ATOM 991 N LEU A 65 -8.529 1.062 -6.589 1.00 0.64 N ATOM 992 CA LEU A 65 -9.303 1.799 -5.584 1.00 0.77 C ATOM 993 C LEU A 65 -9.550 3.264 -5.975 1.00 0.93 C ATOM 994 O LEU A 65 -10.485 3.872 -5.455 1.00 1.12 O ATOM 995 CB LEU A 65 -8.637 1.750 -4.194 1.00 0.91 C ATOM 996 CG LEU A 65 -9.107 0.640 -3.238 1.00 1.07 C ATOM 997 CD1 LEU A 65 -10.619 0.659 -2.981 1.00 2.86 C ATOM 998 CD2 LEU A 65 -8.663 -0.745 -3.700 1.00 1.80 C ATOM 0 H LEU A 65 -7.686 0.618 -6.224 1.00 0.64 H new ATOM 0 HA LEU A 65 -10.267 1.293 -5.538 1.00 0.77 H new ATOM 0 HB2 LEU A 65 -7.562 1.643 -4.336 1.00 0.91 H new ATOM 0 HB3 LEU A 65 -8.800 2.711 -3.705 1.00 0.91 H new ATOM 0 HG LEU A 65 -8.618 0.858 -2.288 1.00 1.07 H new ATOM 0 HD11 LEU A 65 -10.882 -0.149 -2.299 1.00 2.86 H new ATOM 0 HD12 LEU A 65 -10.901 1.614 -2.538 1.00 2.86 H new ATOM 0 HD13 LEU A 65 -11.150 0.526 -3.924 1.00 2.86 H new ATOM 0 HD21 LEU A 65 -9.018 -1.495 -2.994 1.00 1.80 H new ATOM 0 HD22 LEU A 65 -9.079 -0.950 -4.687 1.00 1.80 H new ATOM 0 HD23 LEU A 65 -7.575 -0.780 -3.750 1.00 1.80 H new ATOM 1010 N GLY A 66 -8.720 3.838 -6.849 1.00 0.91 N ATOM 1011 CA GLY A 66 -8.835 5.217 -7.297 1.00 0.92 C ATOM 1012 C GLY A 66 -7.790 6.082 -6.604 1.00 0.82 C ATOM 1013 O GLY A 66 -8.096 7.174 -6.129 1.00 0.87 O ATOM 0 H GLY A 66 -7.935 3.342 -7.270 1.00 0.91 H new ATOM 0 HA2 GLY A 66 -8.702 5.269 -8.378 1.00 0.92 H new ATOM 0 HA3 GLY A 66 -9.834 5.596 -7.080 1.00 0.92 H new ATOM 1017 N PHE A 67 -6.548 5.594 -6.575 1.00 0.77 N ATOM 1018 CA PHE A 67 -5.383 6.329 -6.111 1.00 0.75 C ATOM 1019 C PHE A 67 -4.285 6.141 -7.149 1.00 0.85 C ATOM 1020 O PHE A 67 -4.408 5.278 -8.014 1.00 0.98 O ATOM 1021 CB PHE A 67 -4.933 5.787 -4.748 1.00 0.75 C ATOM 1022 CG PHE A 67 -5.997 5.833 -3.668 1.00 0.68 C ATOM 1023 CD1 PHE A 67 -6.564 7.067 -3.306 1.00 1.74 C ATOM 1024 CD2 PHE A 67 -6.482 4.646 -3.090 1.00 1.67 C ATOM 1025 CE1 PHE A 67 -7.617 7.117 -2.378 1.00 1.72 C ATOM 1026 CE2 PHE A 67 -7.503 4.699 -2.126 1.00 1.64 C ATOM 1027 CZ PHE A 67 -8.068 5.934 -1.767 1.00 0.59 C ATOM 0 H PHE A 67 -6.325 4.648 -6.884 1.00 0.77 H new ATOM 0 HA PHE A 67 -5.612 7.388 -5.990 1.00 0.75 H new ATOM 0 HB2 PHE A 67 -4.605 4.755 -4.872 1.00 0.75 H new ATOM 0 HB3 PHE A 67 -4.068 6.359 -4.412 1.00 0.75 H new ATOM 0 HD1 PHE A 67 -6.188 7.980 -3.743 1.00 1.74 H new ATOM 0 HD2 PHE A 67 -6.069 3.693 -3.387 1.00 1.67 H new ATOM 0 HE1 PHE A 67 -8.079 8.062 -2.134 1.00 1.72 H new ATOM 0 HE2 PHE A 67 -7.854 3.790 -1.661 1.00 1.64 H new ATOM 0 HZ PHE A 67 -8.849 5.975 -1.022 1.00 0.59 H new ATOM 1037 N GLU A 68 -3.205 6.916 -7.048 1.00 0.84 N ATOM 1038 CA GLU A 68 -2.046 6.780 -7.916 1.00 0.80 C ATOM 1039 C GLU A 68 -0.854 6.283 -7.095 1.00 0.80 C ATOM 1040 O GLU A 68 -0.113 7.116 -6.570 1.00 0.92 O ATOM 1041 CB GLU A 68 -1.735 8.132 -8.566 1.00 0.88 C ATOM 1042 CG GLU A 68 -2.853 8.647 -9.479 1.00 2.19 C ATOM 1043 CD GLU A 68 -2.468 10.017 -10.004 1.00 3.01 C ATOM 1044 OE1 GLU A 68 -1.773 10.082 -11.040 1.00 3.52 O ATOM 1045 OE2 GLU A 68 -2.727 11.006 -9.287 1.00 3.88 O ATOM 0 H GLU A 68 -3.114 7.659 -6.355 1.00 0.84 H new ATOM 0 HA GLU A 68 -2.252 6.056 -8.704 1.00 0.80 H new ATOM 0 HB2 GLU A 68 -1.549 8.867 -7.783 1.00 0.88 H new ATOM 0 HB3 GLU A 68 -0.816 8.044 -9.145 1.00 0.88 H new ATOM 0 HG2 GLU A 68 -3.011 7.957 -10.308 1.00 2.19 H new ATOM 0 HG3 GLU A 68 -3.792 8.705 -8.929 1.00 2.19 H new ATOM 1052 N PRO A 69 -0.668 4.960 -6.943 1.00 0.76 N ATOM 1053 CA PRO A 69 0.471 4.407 -6.231 1.00 0.80 C ATOM 1054 C PRO A 69 1.735 4.395 -7.095 1.00 0.83 C ATOM 1055 O PRO A 69 1.669 4.289 -8.318 1.00 1.58 O ATOM 1056 CB PRO A 69 0.054 2.990 -5.834 1.00 0.86 C ATOM 1057 CG PRO A 69 -0.903 2.583 -6.952 1.00 0.81 C ATOM 1058 CD PRO A 69 -1.595 3.899 -7.317 1.00 0.75 C ATOM 0 HA PRO A 69 0.724 5.013 -5.361 1.00 0.80 H new ATOM 0 HB2 PRO A 69 0.911 2.320 -5.774 1.00 0.86 H new ATOM 0 HB3 PRO A 69 -0.434 2.972 -4.859 1.00 0.86 H new ATOM 0 HG2 PRO A 69 -0.371 2.159 -7.803 1.00 0.81 H new ATOM 0 HG3 PRO A 69 -1.618 1.832 -6.616 1.00 0.81 H new ATOM 0 HD2 PRO A 69 -1.822 3.938 -8.382 1.00 0.75 H new ATOM 0 HD3 PRO A 69 -2.541 4.003 -6.785 1.00 0.75 H new ATOM 1066 N SER A 70 2.901 4.480 -6.451 1.00 0.91 N ATOM 1067 CA SER A 70 4.216 4.284 -7.046 1.00 1.20 C ATOM 1068 C SER A 70 5.179 3.920 -5.916 1.00 1.08 C ATOM 1069 O SER A 70 5.011 4.399 -4.798 1.00 1.11 O ATOM 1070 CB SER A 70 4.667 5.566 -7.753 1.00 1.43 C ATOM 1071 OG SER A 70 3.941 5.748 -8.952 1.00 2.48 O ATOM 0 H SER A 70 2.952 4.697 -5.456 1.00 0.91 H new ATOM 0 HA SER A 70 4.193 3.488 -7.791 1.00 1.20 H new ATOM 0 HB2 SER A 70 4.518 6.423 -7.096 1.00 1.43 H new ATOM 0 HB3 SER A 70 5.734 5.513 -7.971 1.00 1.43 H new ATOM 0 HG SER A 70 3.105 5.238 -8.909 1.00 2.48 H new ATOM 1077 N LEU A 71 6.171 3.067 -6.182 1.00 1.22 N ATOM 1078 CA LEU A 71 7.154 2.664 -5.180 1.00 1.28 C ATOM 1079 C LEU A 71 7.815 3.916 -4.597 1.00 1.49 C ATOM 1080 O LEU A 71 8.189 4.799 -5.367 1.00 1.69 O ATOM 1081 CB LEU A 71 8.227 1.767 -5.814 1.00 1.33 C ATOM 1082 CG LEU A 71 7.746 0.349 -6.168 1.00 2.50 C ATOM 1083 CD1 LEU A 71 6.800 0.302 -7.375 1.00 3.60 C ATOM 1084 CD2 LEU A 71 8.971 -0.523 -6.471 1.00 3.11 C ATOM 0 H LEU A 71 6.313 2.638 -7.097 1.00 1.22 H new ATOM 0 HA LEU A 71 6.652 2.104 -4.391 1.00 1.28 H new ATOM 0 HB2 LEU A 71 8.596 2.248 -6.720 1.00 1.33 H new ATOM 0 HB3 LEU A 71 9.070 1.690 -5.128 1.00 1.33 H new ATOM 0 HG LEU A 71 7.183 -0.018 -5.310 1.00 2.50 H new ATOM 0 HD11 LEU A 71 6.503 -0.729 -7.565 1.00 3.60 H new ATOM 0 HD12 LEU A 71 5.914 0.902 -7.167 1.00 3.60 H new ATOM 0 HD13 LEU A 71 7.310 0.700 -8.252 1.00 3.60 H new ATOM 0 HD21 LEU A 71 8.646 -1.532 -6.724 1.00 3.11 H new ATOM 0 HD22 LEU A 71 9.521 -0.098 -7.310 1.00 3.11 H new ATOM 0 HD23 LEU A 71 9.618 -0.559 -5.594 1.00 3.11 H new