USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 468 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 44 THR OG1 : rot 180:sc= -0.92 USER MOD Set 1.2: A 58 THR OG1 : rot -110:sc= -0.385 USER MOD Set 2.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 35 MET CE :methyl -152:sc=-0.00808 (180deg=-0.0922) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 40:sc= 0.359 USER MOD Single : A 9 HIS : no HD1:sc= -0.0405 X(o=-0.04,f=0) USER MOD Single : A 10 CYS SG : rot 170:sc= -1.26 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.45 K(o=-1.5,f=-0.38) USER MOD Single : A 19 SER OG : rot 180:sc= -0.17 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -73:sc= 0.815 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0323 USER MOD Single : A 26 MET CE :methyl 164:sc= -0.0238 (180deg=-0.544) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 159:sc= -0.0833 (180deg=-0.45) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= -0.104 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.611 8.495 6.885 1.00 0.00 N ATOM 2 CA GLY A 1 -19.416 8.456 6.064 1.00 0.00 C ATOM 3 C GLY A 1 -19.173 7.089 5.457 1.00 0.00 C ATOM 4 O GLY A 1 -18.063 6.561 5.522 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.732 9.451 7.276 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.439 8.251 6.305 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.520 7.811 7.663 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.503 9.194 5.266 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.554 8.740 6.668 1.00 0.00 H new ATOM 8 N SER A 2 -20.214 6.512 4.865 1.00 0.00 N ATOM 9 CA SER A 2 -20.111 5.195 4.248 1.00 0.00 C ATOM 10 C SER A 2 -19.340 5.270 2.934 1.00 0.00 C ATOM 11 O SER A 2 -19.150 6.349 2.373 1.00 0.00 O ATOM 12 CB SER A 2 -21.504 4.612 4.003 1.00 0.00 C ATOM 13 OG SER A 2 -22.268 4.599 5.196 1.00 0.00 O ATOM 0 H SER A 2 -21.139 6.937 4.800 1.00 0.00 H new ATOM 0 HA SER A 2 -19.568 4.542 4.931 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.019 5.200 3.244 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.414 3.598 3.614 1.00 0.00 H new ATOM 0 HG SER A 2 -23.154 4.224 5.013 1.00 0.00 H new ATOM 19 N SER A 3 -18.898 4.114 2.448 1.00 0.00 N ATOM 20 CA SER A 3 -18.144 4.048 1.202 1.00 0.00 C ATOM 21 C SER A 3 -18.876 3.196 0.169 1.00 0.00 C ATOM 22 O SER A 3 -19.394 2.126 0.485 1.00 0.00 O ATOM 23 CB SER A 3 -16.748 3.474 1.455 1.00 0.00 C ATOM 24 OG SER A 3 -15.916 3.635 0.319 1.00 0.00 O ATOM 0 H SER A 3 -19.049 3.211 2.898 1.00 0.00 H new ATOM 0 HA SER A 3 -18.047 5.061 0.811 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.297 3.972 2.313 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.826 2.416 1.705 1.00 0.00 H new ATOM 0 HG SER A 3 -15.030 3.262 0.507 1.00 0.00 H new ATOM 30 N GLY A 4 -18.913 3.681 -1.069 1.00 0.00 N ATOM 31 CA GLY A 4 -19.584 2.953 -2.130 1.00 0.00 C ATOM 32 C GLY A 4 -18.656 2.623 -3.283 1.00 0.00 C ATOM 33 O GLY A 4 -18.132 1.512 -3.368 1.00 0.00 O ATOM 0 H GLY A 4 -18.491 4.564 -1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.000 2.030 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.421 3.545 -2.499 1.00 0.00 H new ATOM 37 N SER A 5 -18.454 3.589 -4.173 1.00 0.00 N ATOM 38 CA SER A 5 -17.588 3.393 -5.329 1.00 0.00 C ATOM 39 C SER A 5 -16.153 3.802 -5.009 1.00 0.00 C ATOM 40 O SER A 5 -15.230 2.993 -5.104 1.00 0.00 O ATOM 41 CB SER A 5 -18.105 4.199 -6.523 1.00 0.00 C ATOM 42 OG SER A 5 -19.211 3.556 -7.131 1.00 0.00 O ATOM 0 H SER A 5 -18.878 4.515 -4.116 1.00 0.00 H new ATOM 0 HA SER A 5 -17.598 2.333 -5.583 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.396 5.197 -6.194 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.306 4.325 -7.254 1.00 0.00 H new ATOM 0 HG SER A 5 -19.524 4.091 -7.890 1.00 0.00 H new ATOM 48 N SER A 6 -15.975 5.063 -4.628 1.00 0.00 N ATOM 49 CA SER A 6 -14.653 5.581 -4.296 1.00 0.00 C ATOM 50 C SER A 6 -14.129 4.952 -3.009 1.00 0.00 C ATOM 51 O SER A 6 -14.636 5.224 -1.921 1.00 0.00 O ATOM 52 CB SER A 6 -14.700 7.103 -4.150 1.00 0.00 C ATOM 53 OG SER A 6 -15.719 7.497 -3.247 1.00 0.00 O ATOM 0 H SER A 6 -16.729 5.744 -4.542 1.00 0.00 H new ATOM 0 HA SER A 6 -13.975 5.321 -5.109 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.736 7.468 -3.797 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.876 7.560 -5.124 1.00 0.00 H new ATOM 0 HG SER A 6 -15.742 6.877 -2.489 1.00 0.00 H new ATOM 59 N GLY A 7 -13.111 4.107 -3.142 1.00 0.00 N ATOM 60 CA GLY A 7 -12.535 3.451 -1.982 1.00 0.00 C ATOM 61 C GLY A 7 -11.548 2.365 -2.361 1.00 0.00 C ATOM 62 O GLY A 7 -11.848 1.505 -3.188 1.00 0.00 O ATOM 0 H GLY A 7 -12.675 3.865 -4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.033 4.193 -1.361 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.333 3.018 -1.379 1.00 0.00 H new ATOM 66 N GLY A 8 -10.365 2.404 -1.755 1.00 0.00 N ATOM 67 CA GLY A 8 -9.348 1.411 -2.048 1.00 0.00 C ATOM 68 C GLY A 8 -8.672 0.887 -0.797 1.00 0.00 C ATOM 69 O GLY A 8 -7.993 1.633 -0.091 1.00 0.00 O ATOM 0 H GLY A 8 -10.093 3.106 -1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -9.801 0.580 -2.588 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.598 1.848 -2.707 1.00 0.00 H new ATOM 73 N HIS A 9 -8.858 -0.399 -0.520 1.00 0.00 N ATOM 74 CA HIS A 9 -8.261 -1.022 0.656 1.00 0.00 C ATOM 75 C HIS A 9 -7.031 -1.841 0.272 1.00 0.00 C ATOM 76 O HIS A 9 -7.103 -2.721 -0.586 1.00 0.00 O ATOM 77 CB HIS A 9 -9.283 -1.915 1.360 1.00 0.00 C ATOM 78 CG HIS A 9 -10.192 -1.169 2.287 1.00 0.00 C ATOM 79 ND1 HIS A 9 -10.939 -1.787 3.268 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.472 0.152 2.380 1.00 0.00 C ATOM 81 CE1 HIS A 9 -11.640 -0.879 3.922 1.00 0.00 C ATOM 82 NE2 HIS A 9 -11.374 0.306 3.403 1.00 0.00 N ATOM 0 H HIS A 9 -9.417 -1.030 -1.094 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.950 -0.230 1.338 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.884 -2.427 0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.754 -2.684 1.923 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.062 0.939 1.764 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -12.316 -1.072 4.742 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.774 1.192 3.712 1.00 0.00 H new ATOM 91 N CYS A 10 -5.906 -1.544 0.912 1.00 0.00 N ATOM 92 CA CYS A 10 -4.660 -2.251 0.637 1.00 0.00 C ATOM 93 C CYS A 10 -3.884 -2.507 1.925 1.00 0.00 C ATOM 94 O CYS A 10 -4.014 -1.764 2.898 1.00 0.00 O ATOM 95 CB CYS A 10 -3.800 -1.448 -0.340 1.00 0.00 C ATOM 96 SG CYS A 10 -2.919 -0.063 0.417 1.00 0.00 S ATOM 0 H CYS A 10 -5.831 -0.818 1.625 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.908 -3.212 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.074 -2.117 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.436 -1.067 -1.139 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.060 0.421 -0.431 1.00 0.00 H new ATOM 102 N VAL A 11 -3.078 -3.564 1.924 1.00 0.00 N ATOM 103 CA VAL A 11 -2.281 -3.919 3.092 1.00 0.00 C ATOM 104 C VAL A 11 -0.832 -4.193 2.706 1.00 0.00 C ATOM 105 O VAL A 11 -0.559 -4.984 1.804 1.00 0.00 O ATOM 106 CB VAL A 11 -2.854 -5.157 3.806 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.230 -4.854 4.380 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.913 -6.342 2.854 1.00 0.00 C ATOM 0 H VAL A 11 -2.960 -4.189 1.127 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.318 -3.067 3.771 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.192 -5.417 4.632 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.619 -5.741 4.881 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.153 -4.037 5.097 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.905 -4.567 3.574 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.320 -7.208 3.376 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.552 -6.096 2.006 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.909 -6.573 2.497 1.00 0.00 H new ATOM 118 N ALA A 12 0.093 -3.534 3.396 1.00 0.00 N ATOM 119 CA ALA A 12 1.515 -3.709 3.127 1.00 0.00 C ATOM 120 C ALA A 12 1.876 -5.187 3.021 1.00 0.00 C ATOM 121 O ALA A 12 1.435 -6.003 3.830 1.00 0.00 O ATOM 122 CB ALA A 12 2.343 -3.038 4.213 1.00 0.00 C ATOM 0 H ALA A 12 -0.117 -2.874 4.145 1.00 0.00 H new ATOM 0 HA ALA A 12 1.740 -3.238 2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.403 -3.176 4.000 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.114 -1.973 4.239 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.106 -3.484 5.179 1.00 0.00 H new ATOM 128 N ILE A 13 2.679 -5.524 2.017 1.00 0.00 N ATOM 129 CA ILE A 13 3.099 -6.903 1.806 1.00 0.00 C ATOM 130 C ILE A 13 4.437 -7.181 2.484 1.00 0.00 C ATOM 131 O ILE A 13 4.645 -8.253 3.053 1.00 0.00 O ATOM 132 CB ILE A 13 3.219 -7.232 0.306 1.00 0.00 C ATOM 133 CG1 ILE A 13 2.034 -6.644 -0.463 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.298 -8.737 0.098 1.00 0.00 C ATOM 135 CD1 ILE A 13 2.129 -6.840 -1.960 1.00 0.00 C ATOM 0 H ILE A 13 3.051 -4.861 1.337 1.00 0.00 H new ATOM 0 HA ILE A 13 2.331 -7.537 2.249 1.00 0.00 H new ATOM 0 HB ILE A 13 4.136 -6.784 -0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.113 -7.103 -0.102 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.965 -5.578 -0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.382 -8.953 -0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.171 -9.131 0.619 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.397 -9.207 0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.256 -6.399 -2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.032 -6.357 -2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.168 -7.906 -2.186 1.00 0.00 H new ATOM 147 N TYR A 14 5.339 -6.208 2.421 1.00 0.00 N ATOM 148 CA TYR A 14 6.657 -6.347 3.028 1.00 0.00 C ATOM 149 C TYR A 14 7.071 -5.059 3.733 1.00 0.00 C ATOM 150 O TYR A 14 6.650 -3.966 3.352 1.00 0.00 O ATOM 151 CB TYR A 14 7.694 -6.717 1.967 1.00 0.00 C ATOM 152 CG TYR A 14 7.180 -7.690 0.930 1.00 0.00 C ATOM 153 CD1 TYR A 14 7.115 -9.052 1.199 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.757 -7.248 -0.317 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.646 -9.945 0.255 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.286 -8.133 -1.267 1.00 0.00 C ATOM 157 CZ TYR A 14 6.233 -9.481 -0.977 1.00 0.00 C ATOM 158 OH TYR A 14 5.764 -10.366 -1.919 1.00 0.00 O ATOM 0 H TYR A 14 5.181 -5.314 1.956 1.00 0.00 H new ATOM 0 HA TYR A 14 6.605 -7.145 3.769 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.029 -5.809 1.466 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.565 -7.150 2.458 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.437 -9.419 2.163 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.797 -6.194 -0.548 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.603 -11.000 0.480 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.961 -7.772 -2.232 1.00 0.00 H new ATOM 0 HH TYR A 14 5.513 -9.877 -2.731 1.00 0.00 H new ATOM 168 N HIS A 15 7.899 -5.196 4.764 1.00 0.00 N ATOM 169 CA HIS A 15 8.373 -4.044 5.522 1.00 0.00 C ATOM 170 C HIS A 15 8.995 -3.002 4.597 1.00 0.00 C ATOM 171 O HIS A 15 10.064 -3.222 4.027 1.00 0.00 O ATOM 172 CB HIS A 15 9.392 -4.483 6.574 1.00 0.00 C ATOM 173 CG HIS A 15 10.329 -3.392 6.992 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.160 -2.655 8.145 1.00 0.00 N ATOM 175 CD2 HIS A 15 11.452 -2.915 6.404 1.00 0.00 C ATOM 176 CE1 HIS A 15 11.136 -1.771 8.247 1.00 0.00 C ATOM 177 NE2 HIS A 15 11.934 -1.908 7.204 1.00 0.00 N ATOM 0 H HIS A 15 8.255 -6.093 5.093 1.00 0.00 H new ATOM 0 HA HIS A 15 7.516 -3.593 6.023 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.860 -4.850 7.452 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.972 -5.318 6.180 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.887 -3.262 5.478 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.260 -1.057 9.048 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.772 -1.356 7.022 1.00 0.00 H new ATOM 186 N PHE A 16 8.318 -1.868 4.452 1.00 0.00 N ATOM 187 CA PHE A 16 8.803 -0.793 3.594 1.00 0.00 C ATOM 188 C PHE A 16 9.120 0.455 4.413 1.00 0.00 C ATOM 189 O PHE A 16 8.260 0.982 5.117 1.00 0.00 O ATOM 190 CB PHE A 16 7.766 -0.462 2.519 1.00 0.00 C ATOM 191 CG PHE A 16 8.177 0.667 1.617 1.00 0.00 C ATOM 192 CD1 PHE A 16 8.967 0.429 0.504 1.00 0.00 C ATOM 193 CD2 PHE A 16 7.773 1.966 1.883 1.00 0.00 C ATOM 194 CE1 PHE A 16 9.346 1.466 -0.328 1.00 0.00 C ATOM 195 CE2 PHE A 16 8.149 3.006 1.054 1.00 0.00 C ATOM 196 CZ PHE A 16 8.938 2.756 -0.052 1.00 0.00 C ATOM 0 H PHE A 16 7.432 -1.669 4.917 1.00 0.00 H new ATOM 0 HA PHE A 16 9.720 -1.132 3.112 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.584 -1.351 1.915 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.823 -0.206 3.002 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.290 -0.578 0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.158 2.168 2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.961 1.267 -1.193 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.826 4.014 1.271 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.235 3.568 -0.699 1.00 0.00 H new ATOM 206 N GLU A 17 10.361 0.921 4.315 1.00 0.00 N ATOM 207 CA GLU A 17 10.792 2.106 5.047 1.00 0.00 C ATOM 208 C GLU A 17 10.834 3.326 4.132 1.00 0.00 C ATOM 209 O GLU A 17 11.561 3.347 3.139 1.00 0.00 O ATOM 210 CB GLU A 17 12.170 1.875 5.670 1.00 0.00 C ATOM 211 CG GLU A 17 12.492 2.830 6.807 1.00 0.00 C ATOM 212 CD GLU A 17 11.594 2.628 8.012 1.00 0.00 C ATOM 213 OE1 GLU A 17 11.620 1.524 8.593 1.00 0.00 O ATOM 214 OE2 GLU A 17 10.864 3.576 8.372 1.00 0.00 O ATOM 0 H GLU A 17 11.085 0.496 3.736 1.00 0.00 H new ATOM 0 HA GLU A 17 10.069 2.293 5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.225 0.851 6.040 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.931 1.975 4.896 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.531 2.695 7.107 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.393 3.856 6.453 1.00 0.00 H new ATOM 221 N GLY A 18 10.048 4.343 4.474 1.00 0.00 N ATOM 222 CA GLY A 18 10.009 5.552 3.673 1.00 0.00 C ATOM 223 C GLY A 18 10.982 6.605 4.165 1.00 0.00 C ATOM 224 O GLY A 18 10.576 7.621 4.728 1.00 0.00 O ATOM 0 H GLY A 18 9.438 4.351 5.291 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.239 5.305 2.637 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.999 5.961 3.687 1.00 0.00 H new ATOM 228 N SER A 19 12.272 6.361 3.955 1.00 0.00 N ATOM 229 CA SER A 19 13.307 7.293 4.386 1.00 0.00 C ATOM 230 C SER A 19 13.401 8.480 3.431 1.00 0.00 C ATOM 231 O SER A 19 13.433 9.634 3.859 1.00 0.00 O ATOM 232 CB SER A 19 14.659 6.583 4.470 1.00 0.00 C ATOM 233 OG SER A 19 15.126 6.220 3.183 1.00 0.00 O ATOM 0 H SER A 19 12.625 5.525 3.489 1.00 0.00 H new ATOM 0 HA SER A 19 13.038 7.665 5.375 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.386 7.235 4.953 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.567 5.692 5.091 1.00 0.00 H new ATOM 0 HG SER A 19 15.992 5.769 3.264 1.00 0.00 H new ATOM 239 N SER A 20 13.445 8.187 2.136 1.00 0.00 N ATOM 240 CA SER A 20 13.539 9.228 1.119 1.00 0.00 C ATOM 241 C SER A 20 12.411 10.243 1.275 1.00 0.00 C ATOM 242 O SER A 20 11.471 10.029 2.040 1.00 0.00 O ATOM 243 CB SER A 20 13.496 8.610 -0.280 1.00 0.00 C ATOM 244 OG SER A 20 14.489 7.611 -0.427 1.00 0.00 O ATOM 0 H SER A 20 13.417 7.237 1.766 1.00 0.00 H new ATOM 0 HA SER A 20 14.490 9.745 1.250 1.00 0.00 H new ATOM 0 HB2 SER A 20 12.512 8.178 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 20 13.644 9.388 -1.029 1.00 0.00 H new ATOM 0 HG SER A 20 14.439 7.231 -1.329 1.00 0.00 H new ATOM 250 N GLU A 21 12.513 11.348 0.543 1.00 0.00 N ATOM 251 CA GLU A 21 11.501 12.397 0.601 1.00 0.00 C ATOM 252 C GLU A 21 10.262 12.002 -0.197 1.00 0.00 C ATOM 253 O GLU A 21 10.363 11.516 -1.322 1.00 0.00 O ATOM 254 CB GLU A 21 12.068 13.713 0.064 1.00 0.00 C ATOM 255 CG GLU A 21 12.348 13.692 -1.429 1.00 0.00 C ATOM 256 CD GLU A 21 12.714 15.059 -1.974 1.00 0.00 C ATOM 257 OE1 GLU A 21 11.941 16.013 -1.747 1.00 0.00 O ATOM 258 OE2 GLU A 21 13.772 15.174 -2.627 1.00 0.00 O ATOM 0 H GLU A 21 13.284 11.540 -0.096 1.00 0.00 H new ATOM 0 HA GLU A 21 11.213 12.532 1.644 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.365 14.517 0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.991 13.944 0.595 1.00 0.00 H new ATOM 0 HG2 GLU A 21 13.161 12.995 -1.633 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.469 13.319 -1.954 1.00 0.00 H new ATOM 265 N GLY A 22 9.091 12.215 0.396 1.00 0.00 N ATOM 266 CA GLY A 22 7.848 11.875 -0.272 1.00 0.00 C ATOM 267 C GLY A 22 7.526 10.397 -0.181 1.00 0.00 C ATOM 268 O GLY A 22 7.085 9.788 -1.156 1.00 0.00 O ATOM 0 H GLY A 22 8.981 12.617 1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.033 12.449 0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.911 12.166 -1.321 1.00 0.00 H new ATOM 272 N THR A 23 7.750 9.815 0.993 1.00 0.00 N ATOM 273 CA THR A 23 7.484 8.398 1.207 1.00 0.00 C ATOM 274 C THR A 23 6.922 8.149 2.602 1.00 0.00 C ATOM 275 O THR A 23 6.911 9.045 3.446 1.00 0.00 O ATOM 276 CB THR A 23 8.758 7.553 1.021 1.00 0.00 C ATOM 277 OG1 THR A 23 9.823 8.091 1.813 1.00 0.00 O ATOM 278 CG2 THR A 23 9.175 7.517 -0.441 1.00 0.00 C ATOM 0 H THR A 23 8.115 10.304 1.811 1.00 0.00 H new ATOM 0 HA THR A 23 6.747 8.099 0.462 1.00 0.00 H new ATOM 0 HB THR A 23 8.543 6.535 1.346 1.00 0.00 H new ATOM 0 HG1 THR A 23 10.141 8.926 1.410 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.077 6.914 -0.547 1.00 0.00 H new ATOM 0 HG22 THR A 23 8.374 7.080 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.373 8.531 -0.788 1.00 0.00 H new ATOM 286 N ILE A 24 6.456 6.927 2.838 1.00 0.00 N ATOM 287 CA ILE A 24 5.894 6.561 4.132 1.00 0.00 C ATOM 288 C ILE A 24 6.222 5.114 4.484 1.00 0.00 C ATOM 289 O ILE A 24 6.278 4.249 3.610 1.00 0.00 O ATOM 290 CB ILE A 24 4.365 6.749 4.155 1.00 0.00 C ATOM 291 CG1 ILE A 24 3.773 6.131 5.424 1.00 0.00 C ATOM 292 CG2 ILE A 24 3.736 6.131 2.916 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.354 6.574 5.706 1.00 0.00 C ATOM 0 H ILE A 24 6.457 6.174 2.150 1.00 0.00 H new ATOM 0 HA ILE A 24 6.345 7.224 4.871 1.00 0.00 H new ATOM 0 HB ILE A 24 4.145 7.817 4.156 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.795 5.045 5.334 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.403 6.393 6.274 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.656 6.272 2.947 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.139 6.612 2.025 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.962 5.065 2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.999 6.097 6.620 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.328 7.657 5.828 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.711 6.288 4.874 1.00 0.00 H new ATOM 305 N SER A 25 6.436 4.858 5.770 1.00 0.00 N ATOM 306 CA SER A 25 6.761 3.515 6.239 1.00 0.00 C ATOM 307 C SER A 25 5.494 2.743 6.594 1.00 0.00 C ATOM 308 O SER A 25 4.568 3.290 7.191 1.00 0.00 O ATOM 309 CB SER A 25 7.686 3.587 7.455 1.00 0.00 C ATOM 310 OG SER A 25 7.084 4.313 8.512 1.00 0.00 O ATOM 0 H SER A 25 6.390 5.562 6.506 1.00 0.00 H new ATOM 0 HA SER A 25 7.273 2.989 5.433 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.926 2.579 7.793 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.626 4.061 7.173 1.00 0.00 H new ATOM 0 HG SER A 25 7.695 4.343 9.278 1.00 0.00 H new ATOM 316 N MET A 26 5.462 1.467 6.221 1.00 0.00 N ATOM 317 CA MET A 26 4.310 0.618 6.501 1.00 0.00 C ATOM 318 C MET A 26 4.749 -0.712 7.105 1.00 0.00 C ATOM 319 O MET A 26 5.816 -1.231 6.777 1.00 0.00 O ATOM 320 CB MET A 26 3.509 0.371 5.221 1.00 0.00 C ATOM 321 CG MET A 26 4.370 0.296 3.971 1.00 0.00 C ATOM 322 SD MET A 26 3.407 0.457 2.454 1.00 0.00 S ATOM 323 CE MET A 26 4.467 -0.396 1.289 1.00 0.00 C ATOM 0 H MET A 26 6.220 0.999 5.725 1.00 0.00 H new ATOM 0 HA MET A 26 3.677 1.133 7.223 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.952 -0.560 5.325 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.777 1.169 5.101 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.122 1.084 4.005 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.904 -0.654 3.959 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.901 -0.633 0.388 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.311 0.243 1.030 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.835 -1.318 1.739 1.00 0.00 H new ATOM 333 N ALA A 27 3.920 -1.257 7.989 1.00 0.00 N ATOM 334 CA ALA A 27 4.223 -2.528 8.637 1.00 0.00 C ATOM 335 C ALA A 27 3.632 -3.697 7.857 1.00 0.00 C ATOM 336 O ALA A 27 2.494 -3.632 7.392 1.00 0.00 O ATOM 337 CB ALA A 27 3.702 -2.528 10.067 1.00 0.00 C ATOM 0 H ALA A 27 3.034 -0.839 8.273 1.00 0.00 H new ATOM 0 HA ALA A 27 5.306 -2.649 8.656 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.935 -3.482 10.539 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.175 -1.721 10.627 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.622 -2.380 10.061 1.00 0.00 H new ATOM 343 N GLU A 28 4.412 -4.764 7.717 1.00 0.00 N ATOM 344 CA GLU A 28 3.964 -5.947 6.991 1.00 0.00 C ATOM 345 C GLU A 28 2.562 -6.356 7.430 1.00 0.00 C ATOM 346 O GLU A 28 2.351 -6.762 8.572 1.00 0.00 O ATOM 347 CB GLU A 28 4.939 -7.106 7.210 1.00 0.00 C ATOM 348 CG GLU A 28 4.872 -8.170 6.128 1.00 0.00 C ATOM 349 CD GLU A 28 6.001 -9.177 6.229 1.00 0.00 C ATOM 350 OE1 GLU A 28 6.017 -9.952 7.209 1.00 0.00 O ATOM 351 OE2 GLU A 28 6.867 -9.191 5.331 1.00 0.00 O ATOM 0 H GLU A 28 5.356 -4.834 8.096 1.00 0.00 H new ATOM 0 HA GLU A 28 3.935 -5.702 5.929 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.954 -6.712 7.258 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.731 -7.568 8.175 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.918 -8.692 6.196 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.904 -7.690 5.150 1.00 0.00 H new ATOM 358 N GLY A 29 1.605 -6.246 6.514 1.00 0.00 N ATOM 359 CA GLY A 29 0.234 -6.608 6.825 1.00 0.00 C ATOM 360 C GLY A 29 -0.512 -5.496 7.534 1.00 0.00 C ATOM 361 O GLY A 29 -1.459 -5.751 8.277 1.00 0.00 O ATOM 0 H GLY A 29 1.754 -5.913 5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.289 -6.862 5.903 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.230 -7.501 7.451 1.00 0.00 H new ATOM 365 N GLU A 30 -0.085 -4.258 7.304 1.00 0.00 N ATOM 366 CA GLU A 30 -0.719 -3.103 7.929 1.00 0.00 C ATOM 367 C GLU A 30 -1.783 -2.505 7.014 1.00 0.00 C ATOM 368 O GLU A 30 -1.598 -2.423 5.800 1.00 0.00 O ATOM 369 CB GLU A 30 0.329 -2.042 8.273 1.00 0.00 C ATOM 370 CG GLU A 30 -0.190 -0.951 9.194 1.00 0.00 C ATOM 371 CD GLU A 30 0.007 -1.283 10.660 1.00 0.00 C ATOM 372 OE1 GLU A 30 -0.273 -2.435 11.052 1.00 0.00 O ATOM 373 OE2 GLU A 30 0.443 -0.389 11.417 1.00 0.00 O ATOM 0 H GLU A 30 0.697 -4.029 6.690 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.201 -3.438 8.847 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.184 -2.527 8.744 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.689 -1.586 7.351 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.320 -0.015 8.966 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.251 -0.792 9.001 1.00 0.00 H new ATOM 380 N ASP A 31 -2.898 -2.090 7.605 1.00 0.00 N ATOM 381 CA ASP A 31 -3.993 -1.499 6.844 1.00 0.00 C ATOM 382 C ASP A 31 -3.660 -0.068 6.436 1.00 0.00 C ATOM 383 O ASP A 31 -3.204 0.732 7.254 1.00 0.00 O ATOM 384 CB ASP A 31 -5.283 -1.522 7.665 1.00 0.00 C ATOM 385 CG ASP A 31 -5.872 -2.914 7.779 1.00 0.00 C ATOM 386 OD1 ASP A 31 -5.098 -3.893 7.728 1.00 0.00 O ATOM 387 OD2 ASP A 31 -7.108 -3.025 7.921 1.00 0.00 O ATOM 0 H ASP A 31 -3.068 -2.152 8.609 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.136 -2.091 5.940 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.082 -1.133 8.663 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.015 -0.858 7.205 1.00 0.00 H new ATOM 392 N LEU A 32 -3.890 0.248 5.166 1.00 0.00 N ATOM 393 CA LEU A 32 -3.613 1.584 4.648 1.00 0.00 C ATOM 394 C LEU A 32 -4.794 2.109 3.838 1.00 0.00 C ATOM 395 O LEU A 32 -5.586 1.333 3.301 1.00 0.00 O ATOM 396 CB LEU A 32 -2.353 1.565 3.781 1.00 0.00 C ATOM 397 CG LEU A 32 -1.138 0.854 4.378 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.242 0.312 3.275 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.360 1.797 5.285 1.00 0.00 C ATOM 0 H LEU A 32 -4.267 -0.402 4.476 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.453 2.250 5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.597 1.089 2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.073 2.595 3.559 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.490 0.015 4.977 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.617 -0.191 3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.803 -0.397 2.666 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.102 1.135 2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.501 1.274 5.701 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.019 2.657 4.709 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.005 2.136 6.096 1.00 0.00 H new ATOM 411 N SER A 33 -4.906 3.430 3.752 1.00 0.00 N ATOM 412 CA SER A 33 -5.991 4.059 3.008 1.00 0.00 C ATOM 413 C SER A 33 -5.516 4.505 1.628 1.00 0.00 C ATOM 414 O SER A 33 -4.775 5.481 1.499 1.00 0.00 O ATOM 415 CB SER A 33 -6.541 5.258 3.783 1.00 0.00 C ATOM 416 OG SER A 33 -7.899 5.498 3.455 1.00 0.00 O ATOM 0 H SER A 33 -4.258 4.086 4.188 1.00 0.00 H new ATOM 0 HA SER A 33 -6.785 3.323 2.880 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.449 5.076 4.854 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.947 6.144 3.558 1.00 0.00 H new ATOM 0 HG SER A 33 -8.227 6.268 3.965 1.00 0.00 H new ATOM 422 N LEU A 34 -5.949 3.785 0.599 1.00 0.00 N ATOM 423 CA LEU A 34 -5.569 4.105 -0.772 1.00 0.00 C ATOM 424 C LEU A 34 -6.099 5.476 -1.178 1.00 0.00 C ATOM 425 O LEU A 34 -7.296 5.647 -1.406 1.00 0.00 O ATOM 426 CB LEU A 34 -6.098 3.037 -1.731 1.00 0.00 C ATOM 427 CG LEU A 34 -5.310 2.849 -3.028 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.334 4.124 -3.857 1.00 0.00 C ATOM 429 CD2 LEU A 34 -3.877 2.434 -2.725 1.00 0.00 C ATOM 0 H LEU A 34 -6.563 2.976 0.688 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.481 4.126 -0.826 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.123 2.084 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.128 3.286 -1.988 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.783 2.055 -3.607 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.768 3.971 -4.776 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.365 4.378 -4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.886 4.938 -3.286 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.330 2.305 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.394 3.206 -2.126 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.879 1.494 -2.173 1.00 0.00 H new ATOM 441 N MET A 35 -5.199 6.450 -1.267 1.00 0.00 N ATOM 442 CA MET A 35 -5.577 7.806 -1.649 1.00 0.00 C ATOM 443 C MET A 35 -5.258 8.066 -3.118 1.00 0.00 C ATOM 444 O MET A 35 -6.132 8.454 -3.892 1.00 0.00 O ATOM 445 CB MET A 35 -4.852 8.827 -0.770 1.00 0.00 C ATOM 446 CG MET A 35 -5.408 8.916 0.643 1.00 0.00 C ATOM 447 SD MET A 35 -6.848 9.995 0.756 1.00 0.00 S ATOM 448 CE MET A 35 -8.157 8.792 0.972 1.00 0.00 C ATOM 0 H MET A 35 -4.204 6.326 -1.080 1.00 0.00 H new ATOM 0 HA MET A 35 -6.652 7.911 -1.505 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.795 8.566 -0.720 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.916 9.809 -1.239 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.679 7.918 0.986 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.630 9.283 1.313 1.00 0.00 H new ATOM 0 HE1 MET A 35 -9.089 9.193 0.574 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.900 7.876 0.441 1.00 0.00 H new ATOM 0 HE3 MET A 35 -8.279 8.574 2.033 1.00 0.00 H new ATOM 458 N GLU A 36 -4.001 7.850 -3.493 1.00 0.00 N ATOM 459 CA GLU A 36 -3.568 8.063 -4.870 1.00 0.00 C ATOM 460 C GLU A 36 -3.298 6.733 -5.567 1.00 0.00 C ATOM 461 O GLU A 36 -2.691 5.831 -4.990 1.00 0.00 O ATOM 462 CB GLU A 36 -2.310 8.934 -4.903 1.00 0.00 C ATOM 463 CG GLU A 36 -2.560 10.379 -4.507 1.00 0.00 C ATOM 464 CD GLU A 36 -3.337 10.503 -3.211 1.00 0.00 C ATOM 465 OE1 GLU A 36 -2.698 10.558 -2.140 1.00 0.00 O ATOM 466 OE2 GLU A 36 -4.584 10.545 -3.268 1.00 0.00 O ATOM 0 H GLU A 36 -3.265 7.528 -2.864 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.370 8.575 -5.401 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.564 8.506 -4.233 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.887 8.909 -5.907 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.605 10.894 -4.404 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.108 10.881 -5.304 1.00 0.00 H new ATOM 473 N GLU A 37 -3.755 6.619 -6.810 1.00 0.00 N ATOM 474 CA GLU A 37 -3.564 5.399 -7.585 1.00 0.00 C ATOM 475 C GLU A 37 -2.344 5.516 -8.493 1.00 0.00 C ATOM 476 O GLU A 37 -1.954 6.616 -8.888 1.00 0.00 O ATOM 477 CB GLU A 37 -4.809 5.100 -8.422 1.00 0.00 C ATOM 478 CG GLU A 37 -5.812 4.198 -7.721 1.00 0.00 C ATOM 479 CD GLU A 37 -6.762 3.520 -8.688 1.00 0.00 C ATOM 480 OE1 GLU A 37 -6.285 2.759 -9.555 1.00 0.00 O ATOM 481 OE2 GLU A 37 -7.985 3.750 -8.578 1.00 0.00 O ATOM 0 H GLU A 37 -4.260 7.356 -7.302 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.398 4.578 -6.887 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.297 6.040 -8.681 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.504 4.631 -9.358 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.276 3.439 -7.151 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.386 4.787 -7.006 1.00 0.00 H new ATOM 488 N ASP A 38 -1.745 4.377 -8.820 1.00 0.00 N ATOM 489 CA ASP A 38 -0.568 4.350 -9.681 1.00 0.00 C ATOM 490 C ASP A 38 -0.955 4.018 -11.119 1.00 0.00 C ATOM 491 O ASP A 38 -1.613 3.009 -11.379 1.00 0.00 O ATOM 492 CB ASP A 38 0.447 3.330 -9.164 1.00 0.00 C ATOM 493 CG ASP A 38 0.247 1.956 -9.772 1.00 0.00 C ATOM 494 OD1 ASP A 38 -0.692 1.249 -9.348 1.00 0.00 O ATOM 495 OD2 ASP A 38 1.030 1.587 -10.673 1.00 0.00 O ATOM 0 H ASP A 38 -2.055 3.459 -8.502 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.114 5.341 -9.665 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.455 3.680 -9.387 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.367 3.259 -8.079 1.00 0.00 H new ATOM 500 N LYS A 39 -0.545 4.872 -12.050 1.00 0.00 N ATOM 501 CA LYS A 39 -0.848 4.670 -13.462 1.00 0.00 C ATOM 502 C LYS A 39 0.402 4.257 -14.232 1.00 0.00 C ATOM 503 O LYS A 39 1.188 5.102 -14.659 1.00 0.00 O ATOM 504 CB LYS A 39 -1.434 5.948 -14.067 1.00 0.00 C ATOM 505 CG LYS A 39 -0.756 7.217 -13.581 1.00 0.00 C ATOM 506 CD LYS A 39 -0.795 8.309 -14.637 1.00 0.00 C ATOM 507 CE LYS A 39 -0.270 9.629 -14.093 1.00 0.00 C ATOM 508 NZ LYS A 39 1.207 9.746 -14.251 1.00 0.00 N ATOM 0 H LYS A 39 -0.001 5.712 -11.852 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.583 3.869 -13.540 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.354 5.896 -15.153 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.496 5.999 -13.828 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.248 7.569 -12.674 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.279 7.000 -13.319 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.199 8.006 -15.498 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.818 8.440 -14.989 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.757 10.455 -14.611 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.531 9.716 -13.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.526 10.659 -13.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.674 8.973 -13.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.454 9.688 -15.260 1.00 0.00 H new ATOM 522 N GLY A 40 0.579 2.951 -14.408 1.00 0.00 N ATOM 523 CA GLY A 40 1.735 2.449 -15.129 1.00 0.00 C ATOM 524 C GLY A 40 3.041 2.981 -14.573 1.00 0.00 C ATOM 525 O GLY A 40 4.076 2.922 -15.237 1.00 0.00 O ATOM 0 H GLY A 40 -0.057 2.232 -14.064 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.742 1.360 -15.085 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.652 2.725 -16.180 1.00 0.00 H new ATOM 529 N ASP A 41 2.993 3.503 -13.352 1.00 0.00 N ATOM 530 CA ASP A 41 4.181 4.048 -12.707 1.00 0.00 C ATOM 531 C ASP A 41 4.650 3.140 -11.575 1.00 0.00 C ATOM 532 O ASP A 41 5.845 2.888 -11.421 1.00 0.00 O ATOM 533 CB ASP A 41 3.897 5.451 -12.167 1.00 0.00 C ATOM 534 CG ASP A 41 5.138 6.320 -12.129 1.00 0.00 C ATOM 535 OD1 ASP A 41 6.130 5.967 -12.801 1.00 0.00 O ATOM 536 OD2 ASP A 41 5.119 7.353 -11.428 1.00 0.00 O ATOM 0 H ASP A 41 2.144 3.560 -12.790 1.00 0.00 H new ATOM 0 HA ASP A 41 4.973 4.108 -13.453 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.141 5.930 -12.789 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.481 5.373 -11.163 1.00 0.00 H new ATOM 541 N GLY A 42 3.701 2.650 -10.783 1.00 0.00 N ATOM 542 CA GLY A 42 4.037 1.776 -9.674 1.00 0.00 C ATOM 543 C GLY A 42 4.179 2.528 -8.366 1.00 0.00 C ATOM 544 O GLY A 42 4.724 2.000 -7.396 1.00 0.00 O ATOM 0 H GLY A 42 2.705 2.843 -10.890 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.265 1.014 -9.569 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.970 1.257 -9.894 1.00 0.00 H new ATOM 548 N TRP A 43 3.691 3.762 -8.339 1.00 0.00 N ATOM 549 CA TRP A 43 3.769 4.589 -7.139 1.00 0.00 C ATOM 550 C TRP A 43 2.376 4.931 -6.623 1.00 0.00 C ATOM 551 O TRP A 43 1.584 5.570 -7.316 1.00 0.00 O ATOM 552 CB TRP A 43 4.548 5.872 -7.429 1.00 0.00 C ATOM 553 CG TRP A 43 6.024 5.652 -7.570 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.751 5.688 -8.726 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.951 5.362 -6.519 1.00 0.00 C ATOM 556 NE1 TRP A 43 8.075 5.436 -8.456 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.224 5.234 -7.109 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.831 5.199 -5.136 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.365 4.950 -6.364 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.965 4.917 -4.398 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.218 4.795 -5.012 1.00 0.00 C ATOM 0 H TRP A 43 3.237 4.213 -9.133 1.00 0.00 H new ATOM 0 HA TRP A 43 4.292 4.021 -6.370 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.166 6.321 -8.346 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.370 6.586 -6.625 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.345 5.885 -9.707 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.825 5.404 -9.147 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.870 5.292 -4.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.332 4.855 -6.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.884 4.788 -3.329 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.085 4.574 -4.407 1.00 0.00 H new ATOM 572 N THR A 44 2.081 4.501 -5.399 1.00 0.00 N ATOM 573 CA THR A 44 0.783 4.761 -4.790 1.00 0.00 C ATOM 574 C THR A 44 0.939 5.362 -3.398 1.00 0.00 C ATOM 575 O THR A 44 1.775 4.919 -2.611 1.00 0.00 O ATOM 576 CB THR A 44 -0.059 3.475 -4.691 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.455 3.046 -5.998 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.293 3.701 -3.830 1.00 0.00 C ATOM 0 H THR A 44 2.724 3.971 -4.811 1.00 0.00 H new ATOM 0 HA THR A 44 0.269 5.474 -5.435 1.00 0.00 H new ATOM 0 HB THR A 44 0.553 2.702 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.988 2.227 -5.926 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.872 2.779 -3.775 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.987 3.998 -2.827 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.905 4.488 -4.271 1.00 0.00 H new ATOM 586 N ARG A 45 0.129 6.372 -3.100 1.00 0.00 N ATOM 587 CA ARG A 45 0.178 7.034 -1.802 1.00 0.00 C ATOM 588 C ARG A 45 -0.991 6.596 -0.924 1.00 0.00 C ATOM 589 O ARG A 45 -2.145 6.618 -1.352 1.00 0.00 O ATOM 590 CB ARG A 45 0.155 8.553 -1.979 1.00 0.00 C ATOM 591 CG ARG A 45 0.328 9.321 -0.679 1.00 0.00 C ATOM 592 CD ARG A 45 0.396 10.820 -0.922 1.00 0.00 C ATOM 593 NE ARG A 45 1.758 11.268 -1.201 1.00 0.00 N ATOM 594 CZ ARG A 45 2.087 12.539 -1.403 1.00 0.00 C ATOM 595 NH1 ARG A 45 1.158 13.483 -1.356 1.00 0.00 N ATOM 596 NH2 ARG A 45 3.348 12.868 -1.652 1.00 0.00 N ATOM 0 H ARG A 45 -0.569 6.750 -3.740 1.00 0.00 H new ATOM 0 HA ARG A 45 1.107 6.746 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.947 8.842 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.790 8.842 -2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.503 9.097 -0.010 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.238 8.991 -0.179 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.250 11.081 -1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.013 11.347 -0.048 1.00 0.00 H new ATOM 0 HE ARG A 45 2.497 10.566 -1.243 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.188 13.234 -1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.414 14.458 -1.511 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.066 12.145 -1.689 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.599 13.844 -1.807 1.00 0.00 H new ATOM 610 N VAL A 46 -0.683 6.198 0.306 1.00 0.00 N ATOM 611 CA VAL A 46 -1.707 5.755 1.245 1.00 0.00 C ATOM 612 C VAL A 46 -1.591 6.494 2.573 1.00 0.00 C ATOM 613 O VAL A 46 -0.597 7.172 2.833 1.00 0.00 O ATOM 614 CB VAL A 46 -1.614 4.239 1.503 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.774 3.465 0.204 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.296 3.894 2.180 1.00 0.00 C ATOM 0 H VAL A 46 0.267 6.173 0.676 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.672 5.980 0.791 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.426 3.951 2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.705 2.396 0.407 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.746 3.689 -0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.986 3.754 -0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.247 2.819 2.355 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.532 4.195 1.539 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.227 4.420 3.132 1.00 0.00 H new ATOM 626 N ARG A 47 -2.613 6.357 3.412 1.00 0.00 N ATOM 627 CA ARG A 47 -2.626 7.012 4.714 1.00 0.00 C ATOM 628 C ARG A 47 -2.505 5.988 5.839 1.00 0.00 C ATOM 629 O ARG A 47 -2.928 4.841 5.696 1.00 0.00 O ATOM 630 CB ARG A 47 -3.910 7.825 4.886 1.00 0.00 C ATOM 631 CG ARG A 47 -3.848 8.827 6.028 1.00 0.00 C ATOM 632 CD ARG A 47 -5.236 9.163 6.551 1.00 0.00 C ATOM 633 NE ARG A 47 -5.842 10.273 5.820 1.00 0.00 N ATOM 634 CZ ARG A 47 -7.074 10.715 6.046 1.00 0.00 C ATOM 635 NH1 ARG A 47 -7.827 10.145 6.977 1.00 0.00 N ATOM 636 NH2 ARG A 47 -7.555 11.730 5.340 1.00 0.00 N ATOM 0 H ARG A 47 -3.443 5.798 3.213 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.769 7.684 4.764 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -4.120 8.357 3.958 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.742 7.142 5.058 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.242 8.421 6.837 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.356 9.738 5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.876 8.284 6.472 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.173 9.417 7.609 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.289 10.734 5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.460 9.365 7.522 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.773 10.487 7.148 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.979 12.171 4.623 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.501 12.069 5.514 1.00 0.00 H new ATOM 650 N ARG A 48 -1.925 6.411 6.957 1.00 0.00 N ATOM 651 CA ARG A 48 -1.746 5.531 8.106 1.00 0.00 C ATOM 652 C ARG A 48 -2.583 6.006 9.290 1.00 0.00 C ATOM 653 O ARG A 48 -2.693 7.205 9.546 1.00 0.00 O ATOM 654 CB ARG A 48 -0.270 5.469 8.503 1.00 0.00 C ATOM 655 CG ARG A 48 0.520 4.414 7.746 1.00 0.00 C ATOM 656 CD ARG A 48 2.018 4.604 7.928 1.00 0.00 C ATOM 657 NE ARG A 48 2.522 3.892 9.100 1.00 0.00 N ATOM 658 CZ ARG A 48 3.667 4.188 9.704 1.00 0.00 C ATOM 659 NH1 ARG A 48 4.423 5.178 9.249 1.00 0.00 N ATOM 660 NH2 ARG A 48 4.058 3.495 10.765 1.00 0.00 N ATOM 0 H ARG A 48 -1.571 7.358 7.092 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.081 4.533 7.823 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.185 6.444 8.331 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.198 5.267 9.572 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.233 3.422 8.095 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.272 4.463 6.686 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.539 4.251 7.038 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.239 5.667 8.027 1.00 0.00 H new ATOM 0 HE ARG A 48 1.964 3.125 9.475 1.00 0.00 H new ATOM 0 HH11 ARG A 48 4.125 5.714 8.434 1.00 0.00 H new ATOM 0 HH12 ARG A 48 5.302 5.404 9.714 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.479 2.733 11.118 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.938 3.724 11.228 1.00 0.00 H new ATOM 674 N LYS A 49 -3.174 5.057 10.009 1.00 0.00 N ATOM 675 CA LYS A 49 -4.000 5.377 11.166 1.00 0.00 C ATOM 676 C LYS A 49 -3.335 6.440 12.034 1.00 0.00 C ATOM 677 O LYS A 49 -4.008 7.297 12.605 1.00 0.00 O ATOM 678 CB LYS A 49 -4.261 4.117 11.996 1.00 0.00 C ATOM 679 CG LYS A 49 -4.970 4.391 13.311 1.00 0.00 C ATOM 680 CD LYS A 49 -5.224 3.108 14.085 1.00 0.00 C ATOM 681 CE LYS A 49 -6.173 3.340 15.251 1.00 0.00 C ATOM 682 NZ LYS A 49 -7.526 3.758 14.791 1.00 0.00 N ATOM 0 H LYS A 49 -3.096 4.060 9.810 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.950 5.771 10.804 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.860 3.422 11.408 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.311 3.624 12.201 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.368 5.069 13.916 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.918 4.894 13.117 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.643 2.356 13.417 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.279 2.713 14.457 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.256 2.426 15.839 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.760 4.106 15.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.222 3.566 15.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.521 4.776 14.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.782 3.225 13.935 1.00 0.00 H new ATOM 696 N GLU A 50 -2.010 6.379 12.125 1.00 0.00 N ATOM 697 CA GLU A 50 -1.255 7.338 12.923 1.00 0.00 C ATOM 698 C GLU A 50 -1.497 8.763 12.433 1.00 0.00 C ATOM 699 O GLU A 50 -2.074 9.585 13.144 1.00 0.00 O ATOM 700 CB GLU A 50 0.240 7.016 12.868 1.00 0.00 C ATOM 701 CG GLU A 50 0.651 5.877 13.786 1.00 0.00 C ATOM 702 CD GLU A 50 0.504 4.518 13.130 1.00 0.00 C ATOM 703 OE1 GLU A 50 1.156 4.286 12.091 1.00 0.00 O ATOM 704 OE2 GLU A 50 -0.263 3.685 13.658 1.00 0.00 O ATOM 0 H GLU A 50 -1.438 5.676 11.657 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.598 7.263 13.955 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.511 6.762 11.843 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.806 7.909 13.135 1.00 0.00 H new ATOM 0 HG2 GLU A 50 1.687 6.018 14.093 1.00 0.00 H new ATOM 0 HG3 GLU A 50 0.044 5.907 14.691 1.00 0.00 H new ATOM 711 N GLY A 51 -1.053 9.048 11.213 1.00 0.00 N ATOM 712 CA GLY A 51 -1.229 10.373 10.649 1.00 0.00 C ATOM 713 C GLY A 51 -0.125 10.742 9.679 1.00 0.00 C ATOM 714 O GLY A 51 0.327 11.886 9.648 1.00 0.00 O ATOM 0 H GLY A 51 -0.574 8.384 10.605 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -2.190 10.422 10.136 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.260 11.106 11.455 1.00 0.00 H new ATOM 718 N GLY A 52 0.312 9.770 8.884 1.00 0.00 N ATOM 719 CA GLY A 52 1.368 10.019 7.920 1.00 0.00 C ATOM 720 C GLY A 52 1.019 9.512 6.534 1.00 0.00 C ATOM 721 O GLY A 52 0.293 8.529 6.391 1.00 0.00 O ATOM 0 H GLY A 52 -0.046 8.815 8.890 1.00 0.00 H new ATOM 0 HA2 GLY A 52 1.567 11.090 7.872 1.00 0.00 H new ATOM 0 HA3 GLY A 52 2.286 9.539 8.259 1.00 0.00 H new ATOM 725 N GLU A 53 1.535 10.187 5.512 1.00 0.00 N ATOM 726 CA GLU A 53 1.271 9.800 4.131 1.00 0.00 C ATOM 727 C GLU A 53 2.543 9.878 3.291 1.00 0.00 C ATOM 728 O GLU A 53 3.423 10.696 3.553 1.00 0.00 O ATOM 729 CB GLU A 53 0.191 10.697 3.524 1.00 0.00 C ATOM 730 CG GLU A 53 -1.178 10.516 4.158 1.00 0.00 C ATOM 731 CD GLU A 53 -2.171 11.572 3.715 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.997 12.122 2.607 1.00 0.00 O ATOM 733 OE2 GLU A 53 -3.122 11.849 4.475 1.00 0.00 O ATOM 0 H GLU A 53 2.138 11.004 5.614 1.00 0.00 H new ATOM 0 HA GLU A 53 0.919 8.768 4.131 1.00 0.00 H new ATOM 0 HB2 GLU A 53 0.495 11.739 3.628 1.00 0.00 H new ATOM 0 HB3 GLU A 53 0.118 10.491 2.456 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.565 9.529 3.903 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.079 10.549 5.243 1.00 0.00 H new ATOM 740 N GLY A 54 2.632 9.019 2.280 1.00 0.00 N ATOM 741 CA GLY A 54 3.799 9.006 1.418 1.00 0.00 C ATOM 742 C GLY A 54 3.613 8.117 0.204 1.00 0.00 C ATOM 743 O GLY A 54 2.695 7.298 0.160 1.00 0.00 O ATOM 0 H GLY A 54 1.916 8.332 2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.016 10.023 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.663 8.663 1.987 1.00 0.00 H new ATOM 747 N TYR A 55 4.485 8.279 -0.785 1.00 0.00 N ATOM 748 CA TYR A 55 4.411 7.487 -2.007 1.00 0.00 C ATOM 749 C TYR A 55 5.125 6.150 -1.834 1.00 0.00 C ATOM 750 O TYR A 55 6.353 6.092 -1.770 1.00 0.00 O ATOM 751 CB TYR A 55 5.024 8.258 -3.177 1.00 0.00 C ATOM 752 CG TYR A 55 4.075 9.249 -3.813 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.052 8.821 -4.649 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.203 10.612 -3.578 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.183 9.723 -5.233 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.338 11.521 -4.156 1.00 0.00 C ATOM 757 CZ TYR A 55 2.330 11.072 -4.983 1.00 0.00 C ATOM 758 OH TYR A 55 1.467 11.973 -5.562 1.00 0.00 O ATOM 0 H TYR A 55 5.251 8.952 -0.764 1.00 0.00 H new ATOM 0 HA TYR A 55 3.360 7.292 -2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.909 8.789 -2.827 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.356 7.548 -3.935 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.934 7.766 -4.846 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.992 10.967 -2.932 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.393 9.374 -5.882 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.451 12.577 -3.961 1.00 0.00 H new ATOM 0 HH TYR A 55 1.707 12.881 -5.283 1.00 0.00 H new ATOM 768 N VAL A 56 4.346 5.076 -1.760 1.00 0.00 N ATOM 769 CA VAL A 56 4.902 3.738 -1.597 1.00 0.00 C ATOM 770 C VAL A 56 4.791 2.935 -2.888 1.00 0.00 C ATOM 771 O VAL A 56 3.892 3.144 -3.703 1.00 0.00 O ATOM 772 CB VAL A 56 4.192 2.969 -0.466 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.272 3.746 0.839 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.745 2.687 -0.840 1.00 0.00 C ATOM 0 H VAL A 56 3.328 5.106 -1.810 1.00 0.00 H new ATOM 0 HA VAL A 56 5.954 3.862 -1.339 1.00 0.00 H new ATOM 0 HB VAL A 56 4.699 2.015 -0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.765 3.188 1.626 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.317 3.892 1.112 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.791 4.716 0.715 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.259 2.143 -0.030 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.223 3.629 -1.009 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.715 2.087 -1.749 1.00 0.00 H new ATOM 784 N PRO A 57 5.727 1.994 -3.082 1.00 0.00 N ATOM 785 CA PRO A 57 5.756 1.139 -4.273 1.00 0.00 C ATOM 786 C PRO A 57 4.604 0.140 -4.297 1.00 0.00 C ATOM 787 O PRO A 57 4.455 -0.674 -3.385 1.00 0.00 O ATOM 788 CB PRO A 57 7.095 0.409 -4.153 1.00 0.00 C ATOM 789 CG PRO A 57 7.397 0.408 -2.694 1.00 0.00 C ATOM 790 CD PRO A 57 6.828 1.690 -2.152 1.00 0.00 C ATOM 0 HA PRO A 57 5.651 1.716 -5.192 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.029 -0.606 -4.544 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.875 0.918 -4.718 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.949 -0.456 -2.203 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.471 0.353 -2.518 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.469 1.570 -1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.573 2.486 -2.137 1.00 0.00 H new ATOM 798 N THR A 58 3.792 0.206 -5.348 1.00 0.00 N ATOM 799 CA THR A 58 2.653 -0.693 -5.490 1.00 0.00 C ATOM 800 C THR A 58 3.070 -2.145 -5.284 1.00 0.00 C ATOM 801 O THR A 58 2.287 -2.962 -4.799 1.00 0.00 O ATOM 802 CB THR A 58 1.997 -0.551 -6.877 1.00 0.00 C ATOM 803 OG1 THR A 58 2.078 0.807 -7.321 1.00 0.00 O ATOM 804 CG2 THR A 58 0.540 -0.989 -6.833 1.00 0.00 C ATOM 0 H THR A 58 3.902 0.872 -6.113 1.00 0.00 H new ATOM 0 HA THR A 58 1.931 -0.413 -4.723 1.00 0.00 H new ATOM 0 HB THR A 58 2.533 -1.193 -7.576 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.184 1.208 -7.313 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.097 -0.880 -7.823 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.483 -2.032 -6.523 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.005 -0.369 -6.122 1.00 0.00 H new ATOM 812 N SER A 59 4.307 -2.459 -5.654 1.00 0.00 N ATOM 813 CA SER A 59 4.826 -3.815 -5.512 1.00 0.00 C ATOM 814 C SER A 59 4.697 -4.297 -4.071 1.00 0.00 C ATOM 815 O SER A 59 4.544 -5.492 -3.815 1.00 0.00 O ATOM 816 CB SER A 59 6.290 -3.871 -5.952 1.00 0.00 C ATOM 817 OG SER A 59 6.434 -3.464 -7.301 1.00 0.00 O ATOM 0 H SER A 59 4.969 -1.794 -6.054 1.00 0.00 H new ATOM 0 HA SER A 59 4.237 -4.473 -6.151 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.891 -3.228 -5.309 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.670 -4.886 -5.833 1.00 0.00 H new ATOM 0 HG SER A 59 7.379 -3.507 -7.557 1.00 0.00 H new ATOM 823 N TYR A 60 4.760 -3.360 -3.132 1.00 0.00 N ATOM 824 CA TYR A 60 4.653 -3.688 -1.715 1.00 0.00 C ATOM 825 C TYR A 60 3.234 -3.452 -1.207 1.00 0.00 C ATOM 826 O TYR A 60 3.012 -3.280 -0.008 1.00 0.00 O ATOM 827 CB TYR A 60 5.644 -2.855 -0.901 1.00 0.00 C ATOM 828 CG TYR A 60 7.077 -3.315 -1.036 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.707 -3.335 -2.274 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.802 -3.731 0.075 1.00 0.00 C ATOM 831 CE1 TYR A 60 9.017 -3.756 -2.403 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.112 -4.152 -0.044 1.00 0.00 C ATOM 833 CZ TYR A 60 9.715 -4.163 -1.285 1.00 0.00 C ATOM 834 OH TYR A 60 11.020 -4.583 -1.408 1.00 0.00 O ATOM 0 H TYR A 60 4.885 -2.366 -3.326 1.00 0.00 H new ATOM 0 HA TYR A 60 4.892 -4.745 -1.593 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.575 -1.814 -1.216 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.358 -2.890 0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 60 7.163 -3.016 -3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.333 -3.725 1.048 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.491 -3.766 -3.373 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.661 -4.471 0.829 1.00 0.00 H new ATOM 0 HH TYR A 60 11.367 -4.834 -0.527 1.00 0.00 H new ATOM 844 N LEU A 61 2.276 -3.447 -2.128 1.00 0.00 N ATOM 845 CA LEU A 61 0.877 -3.233 -1.775 1.00 0.00 C ATOM 846 C LEU A 61 -0.011 -4.306 -2.397 1.00 0.00 C ATOM 847 O LEU A 61 -0.029 -4.481 -3.615 1.00 0.00 O ATOM 848 CB LEU A 61 0.421 -1.848 -2.234 1.00 0.00 C ATOM 849 CG LEU A 61 1.189 -0.661 -1.652 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.676 0.646 -2.238 1.00 0.00 C ATOM 851 CD2 LEU A 61 1.079 -0.647 -0.135 1.00 0.00 C ATOM 0 H LEU A 61 2.443 -3.589 -3.124 1.00 0.00 H new ATOM 0 HA LEU A 61 0.787 -3.297 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.495 -1.805 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.633 -1.732 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 61 2.240 -0.767 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.234 1.480 -1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.808 0.636 -3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.382 0.760 -2.002 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.632 0.205 0.262 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.031 -0.566 0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.496 -1.570 0.269 1.00 0.00 H new ATOM 863 N ARG A 62 -0.748 -5.020 -1.552 1.00 0.00 N ATOM 864 CA ARG A 62 -1.640 -6.075 -2.019 1.00 0.00 C ATOM 865 C ARG A 62 -3.097 -5.713 -1.749 1.00 0.00 C ATOM 866 O ARG A 62 -3.556 -5.750 -0.607 1.00 0.00 O ATOM 867 CB ARG A 62 -1.297 -7.400 -1.337 1.00 0.00 C ATOM 868 CG ARG A 62 -2.289 -8.513 -1.635 1.00 0.00 C ATOM 869 CD ARG A 62 -1.818 -9.845 -1.072 1.00 0.00 C ATOM 870 NE ARG A 62 -1.696 -9.812 0.383 1.00 0.00 N ATOM 871 CZ ARG A 62 -1.308 -10.853 1.111 1.00 0.00 C ATOM 872 NH1 ARG A 62 -1.004 -12.002 0.523 1.00 0.00 N ATOM 873 NH2 ARG A 62 -1.221 -10.746 2.431 1.00 0.00 N ATOM 0 H ARG A 62 -0.745 -4.887 -0.541 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.504 -6.183 -3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.303 -7.716 -1.655 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.252 -7.243 -0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.260 -8.260 -1.209 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.426 -8.600 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.519 -10.628 -1.359 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -0.854 -10.104 -1.511 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.921 -8.942 0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.068 -12.088 -0.491 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -0.706 -12.799 1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.452 -9.864 2.887 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -0.923 -11.546 2.989 1.00 0.00 H new ATOM 887 N VAL A 63 -3.821 -5.364 -2.808 1.00 0.00 N ATOM 888 CA VAL A 63 -5.227 -4.997 -2.685 1.00 0.00 C ATOM 889 C VAL A 63 -5.990 -6.015 -1.845 1.00 0.00 C ATOM 890 O VAL A 63 -5.867 -7.223 -2.049 1.00 0.00 O ATOM 891 CB VAL A 63 -5.899 -4.880 -4.066 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.367 -4.514 -3.917 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.171 -3.860 -4.928 1.00 0.00 C ATOM 0 H VAL A 63 -3.457 -5.328 -3.760 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.258 -4.026 -2.190 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.840 -5.849 -4.562 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.824 -4.436 -4.903 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.878 -5.285 -3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.453 -3.558 -3.400 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.659 -3.790 -5.900 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.196 -2.886 -4.439 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.135 -4.171 -5.064 1.00 0.00 H new ATOM 903 N THR A 64 -6.781 -5.519 -0.898 1.00 0.00 N ATOM 904 CA THR A 64 -7.564 -6.384 -0.026 1.00 0.00 C ATOM 905 C THR A 64 -9.051 -6.067 -0.128 1.00 0.00 C ATOM 906 O THR A 64 -9.442 -4.904 -0.231 1.00 0.00 O ATOM 907 CB THR A 64 -7.121 -6.250 1.443 1.00 0.00 C ATOM 908 OG1 THR A 64 -7.942 -7.074 2.279 1.00 0.00 O ATOM 909 CG2 THR A 64 -7.210 -4.803 1.905 1.00 0.00 C ATOM 0 H THR A 64 -6.896 -4.522 -0.716 1.00 0.00 H new ATOM 0 HA THR A 64 -7.391 -7.408 -0.358 1.00 0.00 H new ATOM 0 HB THR A 64 -6.084 -6.576 1.518 1.00 0.00 H new ATOM 0 HG1 THR A 64 -7.653 -6.985 3.211 1.00 0.00 H new ATOM 0 HG21 THR A 64 -6.892 -4.733 2.945 1.00 0.00 H new ATOM 0 HG22 THR A 64 -6.562 -4.183 1.285 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.239 -4.455 1.816 1.00 0.00 H new ATOM 917 N SER A 65 -9.878 -7.107 -0.097 1.00 0.00 N ATOM 918 CA SER A 65 -11.323 -6.939 -0.189 1.00 0.00 C ATOM 919 C SER A 65 -11.970 -7.031 1.190 1.00 0.00 C ATOM 920 O SER A 65 -12.254 -8.121 1.683 1.00 0.00 O ATOM 921 CB SER A 65 -11.923 -7.996 -1.118 1.00 0.00 C ATOM 922 OG SER A 65 -11.356 -7.917 -2.414 1.00 0.00 O ATOM 0 H SER A 65 -9.571 -8.076 -0.009 1.00 0.00 H new ATOM 0 HA SER A 65 -11.523 -5.949 -0.600 1.00 0.00 H new ATOM 0 HB2 SER A 65 -11.752 -8.989 -0.703 1.00 0.00 H new ATOM 0 HB3 SER A 65 -13.002 -7.859 -1.181 1.00 0.00 H new ATOM 0 HG SER A 65 -11.755 -8.604 -2.988 1.00 0.00 H new ATOM 928 N GLY A 66 -12.199 -5.876 1.807 1.00 0.00 N ATOM 929 CA GLY A 66 -12.810 -5.846 3.123 1.00 0.00 C ATOM 930 C GLY A 66 -14.303 -6.102 3.075 1.00 0.00 C ATOM 931 O GLY A 66 -14.824 -6.690 2.127 1.00 0.00 O ATOM 0 H GLY A 66 -11.972 -4.960 1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -12.336 -6.595 3.757 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -12.626 -4.876 3.584 1.00 0.00 H new ATOM 935 N PRO A 67 -15.018 -5.656 4.119 1.00 0.00 N ATOM 936 CA PRO A 67 -16.471 -5.830 4.215 1.00 0.00 C ATOM 937 C PRO A 67 -17.226 -4.971 3.206 1.00 0.00 C ATOM 938 O PRO A 67 -18.455 -4.994 3.155 1.00 0.00 O ATOM 939 CB PRO A 67 -16.787 -5.378 5.644 1.00 0.00 C ATOM 940 CG PRO A 67 -15.686 -4.439 5.997 1.00 0.00 C ATOM 941 CD PRO A 67 -14.464 -4.947 5.284 1.00 0.00 C ATOM 0 HA PRO A 67 -16.774 -6.854 3.999 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -17.759 -4.887 5.698 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -16.820 -6.225 6.329 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -15.925 -3.422 5.685 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -15.526 -4.413 7.075 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -13.807 -4.131 4.983 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -13.877 -5.612 5.917 1.00 0.00 H new ATOM 949 N SER A 68 -16.481 -4.216 2.404 1.00 0.00 N ATOM 950 CA SER A 68 -17.081 -3.348 1.398 1.00 0.00 C ATOM 951 C SER A 68 -18.340 -3.982 0.815 1.00 0.00 C ATOM 952 O SER A 68 -18.266 -4.840 -0.064 1.00 0.00 O ATOM 953 CB SER A 68 -16.077 -3.058 0.280 1.00 0.00 C ATOM 954 OG SER A 68 -14.945 -2.367 0.779 1.00 0.00 O ATOM 0 H SER A 68 -15.462 -4.188 2.432 1.00 0.00 H new ATOM 0 HA SER A 68 -17.357 -2.410 1.880 1.00 0.00 H new ATOM 0 HB2 SER A 68 -15.762 -3.994 -0.182 1.00 0.00 H new ATOM 0 HB3 SER A 68 -16.556 -2.464 -0.498 1.00 0.00 H new ATOM 0 HG SER A 68 -14.318 -2.195 0.046 1.00 0.00 H new ATOM 960 N SER A 69 -19.496 -3.551 1.310 1.00 0.00 N ATOM 961 CA SER A 69 -20.772 -4.079 0.842 1.00 0.00 C ATOM 962 C SER A 69 -21.268 -3.301 -0.373 1.00 0.00 C ATOM 963 O SER A 69 -20.741 -2.239 -0.702 1.00 0.00 O ATOM 964 CB SER A 69 -21.815 -4.018 1.960 1.00 0.00 C ATOM 965 OG SER A 69 -23.011 -4.673 1.578 1.00 0.00 O ATOM 0 H SER A 69 -19.575 -2.838 2.035 1.00 0.00 H new ATOM 0 HA SER A 69 -20.622 -5.119 0.551 1.00 0.00 H new ATOM 0 HB2 SER A 69 -21.414 -4.482 2.861 1.00 0.00 H new ATOM 0 HB3 SER A 69 -22.029 -2.978 2.206 1.00 0.00 H new ATOM 0 HG SER A 69 -23.660 -4.621 2.310 1.00 0.00 H new ATOM 971 N GLY A 70 -22.287 -3.839 -1.038 1.00 0.00 N ATOM 972 CA GLY A 70 -22.838 -3.184 -2.209 1.00 0.00 C ATOM 973 C GLY A 70 -22.737 -4.042 -3.455 1.00 0.00 C ATOM 974 O GLY A 70 -22.873 -3.544 -4.572 1.00 0.00 O ATOM 0 H GLY A 70 -22.740 -4.717 -0.786 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -23.884 -2.937 -2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -22.313 -2.243 -2.376 1.00 0.00 H new TER 978 GLY A 70