USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 325 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 17 ASN : amide:sc= -17.2! C(o=-18!,f=-31!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -179:sc= -1.25! (180deg=-0.767) USER MOD Single : A 1 THR N :NH3+ -102:sc= 0.532 (180deg=0.0285) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.181 USER MOD Single : A 7 SER OG : rot 93:sc= 1.06 USER MOD Single : A 8 MET CE :methyl 159:sc= -0.124 (180deg=-1.25) USER MOD Single : A 10 CYS SG : rot 82:sc= 0.0711 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.03 F(o=-1.3,f=-0.03) USER MOD Single : A 14 SER OG : rot -121:sc= 0.654 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.128 USER MOD Single : A 30 HIS : no HE2:sc= -5.68! C(o=-5.7!,f=-5.7!) USER MOD Single : A 34 SER OG : rot 21:sc= 0.856 USER MOD Single : A 35 MET CE :methyl 142:sc= -0.417 (180deg=-1.94!) USER MOD Single : A 38 SER OG : rot 67:sc= 0.538 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 19.001 10.391 -6.265 1.00 0.00 N ATOM 2 CA THR A 1 18.411 9.030 -6.223 1.00 0.00 C ATOM 3 C THR A 1 18.835 8.334 -4.923 1.00 0.00 C ATOM 4 O THR A 1 19.350 7.229 -4.933 1.00 0.00 O ATOM 5 CB THR A 1 18.911 8.242 -7.441 1.00 0.00 C ATOM 6 OG1 THR A 1 19.354 9.160 -8.438 1.00 0.00 O ATOM 7 CG2 THR A 1 17.777 7.384 -8.010 1.00 0.00 C ATOM 0 H1 THR A 1 18.275 11.092 -6.015 1.00 0.00 H new ATOM 0 H2 THR A 1 19.787 10.450 -5.586 1.00 0.00 H new ATOM 0 H3 THR A 1 19.355 10.586 -7.223 1.00 0.00 H new ATOM 0 HA THR A 1 17.323 9.084 -6.250 1.00 0.00 H new ATOM 0 HB THR A 1 19.733 7.592 -7.140 1.00 0.00 H new ATOM 0 HG1 THR A 1 19.677 8.664 -9.219 1.00 0.00 H new ATOM 0 HG21 THR A 1 18.140 6.828 -8.874 1.00 0.00 H new ATOM 0 HG22 THR A 1 17.432 6.685 -7.248 1.00 0.00 H new ATOM 0 HG23 THR A 1 16.951 8.027 -8.313 1.00 0.00 H new ATOM 17 N VAL A 2 18.621 8.974 -3.801 1.00 0.00 N ATOM 18 CA VAL A 2 19.009 8.367 -2.495 1.00 0.00 C ATOM 19 C VAL A 2 18.594 6.893 -2.467 1.00 0.00 C ATOM 20 O VAL A 2 19.256 6.069 -1.873 1.00 0.00 O ATOM 21 CB VAL A 2 18.311 9.120 -1.354 1.00 0.00 C ATOM 22 CG1 VAL A 2 19.042 8.849 -0.034 1.00 0.00 C ATOM 23 CG2 VAL A 2 18.321 10.627 -1.644 1.00 0.00 C ATOM 0 H VAL A 2 18.191 9.897 -3.735 1.00 0.00 H new ATOM 0 HA VAL A 2 20.089 8.438 -2.370 1.00 0.00 H new ATOM 0 HB VAL A 2 17.280 8.774 -1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 2 18.544 9.385 0.774 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.028 7.780 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 2 20.074 9.190 -0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 2 17.824 11.157 -0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 2 19.351 10.974 -1.728 1.00 0.00 H new ATOM 0 HG23 VAL A 2 17.795 10.821 -2.579 1.00 0.00 H new ATOM 33 N PHE A 3 17.520 6.553 -3.126 1.00 0.00 N ATOM 34 CA PHE A 3 17.087 5.126 -3.160 1.00 0.00 C ATOM 35 C PHE A 3 18.257 4.264 -3.635 1.00 0.00 C ATOM 36 O PHE A 3 18.486 3.180 -3.133 1.00 0.00 O ATOM 37 CB PHE A 3 15.903 4.956 -4.120 1.00 0.00 C ATOM 38 CG PHE A 3 15.151 6.261 -4.253 1.00 0.00 C ATOM 39 CD1 PHE A 3 14.676 6.919 -3.110 1.00 0.00 C ATOM 40 CD2 PHE A 3 14.923 6.809 -5.520 1.00 0.00 C ATOM 41 CE1 PHE A 3 13.975 8.123 -3.237 1.00 0.00 C ATOM 42 CE2 PHE A 3 14.219 8.012 -5.646 1.00 0.00 C ATOM 43 CZ PHE A 3 13.745 8.668 -4.505 1.00 0.00 C ATOM 0 H PHE A 3 16.924 7.200 -3.642 1.00 0.00 H new ATOM 0 HA PHE A 3 16.777 4.818 -2.161 1.00 0.00 H new ATOM 0 HB2 PHE A 3 16.261 4.632 -5.097 1.00 0.00 H new ATOM 0 HB3 PHE A 3 15.235 4.178 -3.751 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.851 6.497 -2.132 1.00 0.00 H new ATOM 0 HD2 PHE A 3 15.290 6.304 -6.401 1.00 0.00 H new ATOM 0 HE1 PHE A 3 13.611 8.632 -2.356 1.00 0.00 H new ATOM 0 HE2 PHE A 3 14.042 8.434 -6.624 1.00 0.00 H new ATOM 0 HZ PHE A 3 13.201 9.596 -4.603 1.00 0.00 H new ATOM 53 N ALA A 4 19.044 4.771 -4.550 1.00 0.00 N ATOM 54 CA ALA A 4 20.249 4.017 -4.999 1.00 0.00 C ATOM 55 C ALA A 4 21.217 3.922 -3.827 1.00 0.00 C ATOM 56 O ALA A 4 21.754 2.871 -3.533 1.00 0.00 O ATOM 57 CB ALA A 4 20.927 4.749 -6.163 1.00 0.00 C ATOM 0 H ALA A 4 18.903 5.673 -5.004 1.00 0.00 H new ATOM 0 HA ALA A 4 19.958 3.022 -5.336 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.806 4.189 -6.482 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.229 4.834 -6.995 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.229 5.745 -5.840 1.00 0.00 H new ATOM 63 N PHE A 5 21.367 4.995 -3.097 1.00 0.00 N ATOM 64 CA PHE A 5 22.214 4.950 -1.875 1.00 0.00 C ATOM 65 C PHE A 5 21.638 3.903 -0.933 1.00 0.00 C ATOM 66 O PHE A 5 22.297 2.954 -0.578 1.00 0.00 O ATOM 67 CB PHE A 5 22.201 6.313 -1.177 1.00 0.00 C ATOM 68 CG PHE A 5 23.465 6.484 -0.366 1.00 0.00 C ATOM 69 CD1 PHE A 5 24.681 6.752 -1.005 1.00 0.00 C ATOM 70 CD2 PHE A 5 23.419 6.378 1.031 1.00 0.00 C ATOM 71 CE1 PHE A 5 25.849 6.913 -0.248 1.00 0.00 C ATOM 72 CE2 PHE A 5 24.586 6.538 1.787 1.00 0.00 C ATOM 73 CZ PHE A 5 25.802 6.806 1.148 1.00 0.00 C ATOM 0 H PHE A 5 20.939 5.899 -3.296 1.00 0.00 H new ATOM 0 HA PHE A 5 23.240 4.701 -2.147 1.00 0.00 H new ATOM 0 HB2 PHE A 5 22.122 7.110 -1.916 1.00 0.00 H new ATOM 0 HB3 PHE A 5 21.328 6.392 -0.529 1.00 0.00 H new ATOM 0 HD1 PHE A 5 24.719 6.835 -2.081 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.481 6.172 1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.787 7.120 -0.742 1.00 0.00 H new ATOM 0 HE2 PHE A 5 24.548 6.455 2.863 1.00 0.00 H new ATOM 0 HZ PHE A 5 26.703 6.930 1.730 1.00 0.00 H new ATOM 83 N ALA A 6 20.399 4.057 -0.548 1.00 0.00 N ATOM 84 CA ALA A 6 19.759 3.055 0.355 1.00 0.00 C ATOM 85 C ALA A 6 19.930 1.655 -0.233 1.00 0.00 C ATOM 86 O ALA A 6 20.175 0.698 0.477 1.00 0.00 O ATOM 87 CB ALA A 6 18.265 3.363 0.487 1.00 0.00 C ATOM 0 H ALA A 6 19.800 4.836 -0.821 1.00 0.00 H new ATOM 0 HA ALA A 6 20.232 3.103 1.336 1.00 0.00 H new ATOM 0 HB1 ALA A 6 17.799 2.631 1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 6 18.135 4.362 0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.796 3.316 -0.496 1.00 0.00 H new ATOM 93 N SER A 7 19.799 1.528 -1.522 1.00 0.00 N ATOM 94 CA SER A 7 19.946 0.194 -2.165 1.00 0.00 C ATOM 95 C SER A 7 21.377 -0.311 -1.971 1.00 0.00 C ATOM 96 O SER A 7 21.607 -1.336 -1.355 1.00 0.00 O ATOM 97 CB SER A 7 19.643 0.324 -3.657 1.00 0.00 C ATOM 98 OG SER A 7 18.336 0.865 -3.823 1.00 0.00 O ATOM 0 H SER A 7 19.595 2.295 -2.162 1.00 0.00 H new ATOM 0 HA SER A 7 19.252 -0.514 -1.711 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.380 0.969 -4.135 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.711 -0.651 -4.140 1.00 0.00 H new ATOM 0 HG SER A 7 18.393 1.840 -3.901 1.00 0.00 H new ATOM 104 N MET A 8 22.341 0.407 -2.479 1.00 0.00 N ATOM 105 CA MET A 8 23.757 -0.021 -2.313 1.00 0.00 C ATOM 106 C MET A 8 24.067 -0.156 -0.828 1.00 0.00 C ATOM 107 O MET A 8 24.781 -1.042 -0.409 1.00 0.00 O ATOM 108 CB MET A 8 24.686 1.032 -2.920 1.00 0.00 C ATOM 109 CG MET A 8 25.193 0.546 -4.282 1.00 0.00 C ATOM 110 SD MET A 8 25.798 1.960 -5.242 1.00 0.00 S ATOM 111 CE MET A 8 26.905 2.645 -3.982 1.00 0.00 C ATOM 0 H MET A 8 22.208 1.272 -3.002 1.00 0.00 H new ATOM 0 HA MET A 8 23.908 -0.976 -2.816 1.00 0.00 H new ATOM 0 HB2 MET A 8 24.155 1.977 -3.034 1.00 0.00 H new ATOM 0 HB3 MET A 8 25.527 1.217 -2.252 1.00 0.00 H new ATOM 0 HG2 MET A 8 25.992 -0.183 -4.146 1.00 0.00 H new ATOM 0 HG3 MET A 8 24.391 0.043 -4.822 1.00 0.00 H new ATOM 0 HE1 MET A 8 27.649 3.283 -4.459 1.00 0.00 H new ATOM 0 HE2 MET A 8 26.326 3.233 -3.270 1.00 0.00 H new ATOM 0 HE3 MET A 8 27.407 1.832 -3.458 1.00 0.00 H new ATOM 121 N LEU A 9 23.550 0.732 -0.038 1.00 0.00 N ATOM 122 CA LEU A 9 23.822 0.684 1.419 1.00 0.00 C ATOM 123 C LEU A 9 23.243 -0.603 1.990 1.00 0.00 C ATOM 124 O LEU A 9 23.962 -1.446 2.484 1.00 0.00 O ATOM 125 CB LEU A 9 23.175 1.896 2.096 1.00 0.00 C ATOM 126 CG LEU A 9 24.256 2.912 2.483 1.00 0.00 C ATOM 127 CD1 LEU A 9 25.006 2.423 3.724 1.00 0.00 C ATOM 128 CD2 LEU A 9 25.251 3.097 1.327 1.00 0.00 C ATOM 0 H LEU A 9 22.945 1.496 -0.340 1.00 0.00 H new ATOM 0 HA LEU A 9 24.897 0.708 1.599 1.00 0.00 H new ATOM 0 HB2 LEU A 9 22.453 2.358 1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 9 22.626 1.579 2.983 1.00 0.00 H new ATOM 0 HG LEU A 9 23.777 3.867 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 9 25.773 3.148 3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 9 24.305 2.310 4.551 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.474 1.462 3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.013 3.821 1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.725 2.142 1.099 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.722 3.459 0.446 1.00 0.00 H new ATOM 140 N CYS A 10 21.955 -0.777 1.905 1.00 0.00 N ATOM 141 CA CYS A 10 21.342 -2.028 2.428 1.00 0.00 C ATOM 142 C CYS A 10 22.130 -3.231 1.912 1.00 0.00 C ATOM 143 O CYS A 10 22.317 -4.207 2.612 1.00 0.00 O ATOM 144 CB CYS A 10 19.894 -2.127 1.949 1.00 0.00 C ATOM 145 SG CYS A 10 18.873 -0.942 2.862 1.00 0.00 S ATOM 0 H CYS A 10 21.301 -0.109 1.497 1.00 0.00 H new ATOM 0 HA CYS A 10 21.363 -2.016 3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.839 -1.923 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 10 19.518 -3.139 2.100 1.00 0.00 H new ATOM 0 HG CYS A 10 18.991 0.236 2.325 1.00 0.00 H new ATOM 151 N LEU A 11 22.573 -3.178 0.686 1.00 0.00 N ATOM 152 CA LEU A 11 23.322 -4.329 0.107 1.00 0.00 C ATOM 153 C LEU A 11 24.777 -4.313 0.592 1.00 0.00 C ATOM 154 O LEU A 11 25.221 -5.204 1.291 1.00 0.00 O ATOM 155 CB LEU A 11 23.297 -4.221 -1.423 1.00 0.00 C ATOM 156 CG LEU A 11 23.581 -5.592 -2.046 1.00 0.00 C ATOM 157 CD1 LEU A 11 22.262 -6.299 -2.364 1.00 0.00 C ATOM 158 CD2 LEU A 11 24.385 -5.409 -3.337 1.00 0.00 C ATOM 0 H LEU A 11 22.448 -2.384 0.058 1.00 0.00 H new ATOM 0 HA LEU A 11 22.853 -5.260 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.325 -3.855 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.041 -3.498 -1.758 1.00 0.00 H new ATOM 0 HG LEU A 11 24.153 -6.196 -1.341 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.469 -7.273 -2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.690 -6.432 -1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.686 -5.696 -3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.587 -6.384 -3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.813 -4.802 -4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 11 25.328 -4.910 -3.111 1.00 0.00 H new ATOM 170 N LEU A 12 25.545 -3.371 0.118 1.00 0.00 N ATOM 171 CA LEU A 12 27.006 -3.351 0.413 1.00 0.00 C ATOM 172 C LEU A 12 27.248 -3.175 1.909 1.00 0.00 C ATOM 173 O LEU A 12 28.307 -3.498 2.413 1.00 0.00 O ATOM 174 CB LEU A 12 27.662 -2.187 -0.339 1.00 0.00 C ATOM 175 CG LEU A 12 28.616 -2.731 -1.409 1.00 0.00 C ATOM 176 CD1 LEU A 12 28.977 -1.618 -2.395 1.00 0.00 C ATOM 177 CD2 LEU A 12 29.894 -3.251 -0.741 1.00 0.00 C ATOM 0 H LEU A 12 25.218 -2.604 -0.469 1.00 0.00 H new ATOM 0 HA LEU A 12 27.439 -4.298 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.897 -1.565 -0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.208 -1.553 0.359 1.00 0.00 H new ATOM 0 HG LEU A 12 28.126 -3.544 -1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.655 -2.010 -3.153 1.00 0.00 H new ATOM 0 HD12 LEU A 12 28.071 -1.249 -2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 12 29.463 -0.802 -1.860 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.571 -3.637 -1.503 1.00 0.00 H new ATOM 0 HD22 LEU A 12 30.380 -2.437 -0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.641 -4.048 -0.042 1.00 0.00 H new ATOM 189 N ASN A 13 26.317 -2.603 2.615 1.00 0.00 N ATOM 190 CA ASN A 13 26.552 -2.350 4.063 1.00 0.00 C ATOM 191 C ASN A 13 26.285 -3.628 4.852 1.00 0.00 C ATOM 192 O ASN A 13 27.145 -4.130 5.544 1.00 0.00 O ATOM 193 CB ASN A 13 25.623 -1.247 4.575 1.00 0.00 C ATOM 194 CG ASN A 13 25.981 -0.927 6.026 1.00 0.00 C ATOM 195 OD1 ASN A 13 27.042 -0.218 6.286 1.00 0.00 O flip ATOM 196 ND2 ASN A 13 25.291 -1.338 6.936 1.00 0.00 N flip ATOM 0 H ASN A 13 25.411 -2.301 2.258 1.00 0.00 H new ATOM 0 HA ASN A 13 27.587 -2.034 4.196 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.722 -0.354 3.957 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.584 -1.568 4.506 1.00 0.00 H new ATOM 0 HD21 ASN A 13 24.460 -1.893 6.735 1.00 0.00 H new ATOM 0 HD22 ASN A 13 25.543 -1.128 7.902 1.00 0.00 H new ATOM 203 N SER A 14 25.077 -4.110 4.808 1.00 0.00 N ATOM 204 CA SER A 14 24.709 -5.305 5.623 1.00 0.00 C ATOM 205 C SER A 14 25.755 -6.409 5.457 1.00 0.00 C ATOM 206 O SER A 14 26.383 -6.829 6.409 1.00 0.00 O ATOM 207 CB SER A 14 23.345 -5.828 5.166 1.00 0.00 C ATOM 208 OG SER A 14 23.352 -5.964 3.749 1.00 0.00 O ATOM 0 H SER A 14 24.322 -3.727 4.240 1.00 0.00 H new ATOM 0 HA SER A 14 24.666 -5.016 6.673 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.134 -6.789 5.635 1.00 0.00 H new ATOM 0 HB3 SER A 14 22.556 -5.142 5.475 1.00 0.00 H new ATOM 0 HG SER A 14 22.643 -5.408 3.363 1.00 0.00 H new ATOM 214 N THR A 15 25.850 -6.968 4.283 1.00 0.00 N ATOM 215 CA THR A 15 26.738 -8.148 4.091 1.00 0.00 C ATOM 216 C THR A 15 28.192 -7.775 4.356 1.00 0.00 C ATOM 217 O THR A 15 29.003 -8.629 4.678 1.00 0.00 O ATOM 218 CB THR A 15 26.569 -8.696 2.663 1.00 0.00 C ATOM 219 OG1 THR A 15 27.541 -9.707 2.419 1.00 0.00 O ATOM 220 CG2 THR A 15 26.731 -7.571 1.637 1.00 0.00 C ATOM 0 H THR A 15 25.351 -6.659 3.449 1.00 0.00 H new ATOM 0 HA THR A 15 26.456 -8.924 4.803 1.00 0.00 H new ATOM 0 HB THR A 15 25.569 -9.120 2.567 1.00 0.00 H new ATOM 0 HG1 THR A 15 27.430 -10.055 1.510 1.00 0.00 H new ATOM 0 HG21 THR A 15 26.609 -7.975 0.632 1.00 0.00 H new ATOM 0 HG22 THR A 15 25.976 -6.805 1.815 1.00 0.00 H new ATOM 0 HG23 THR A 15 27.724 -7.131 1.733 1.00 0.00 H new ATOM 228 N VAL A 16 28.554 -6.535 4.202 1.00 0.00 N ATOM 229 CA VAL A 16 29.979 -6.181 4.417 1.00 0.00 C ATOM 230 C VAL A 16 30.122 -4.738 4.895 1.00 0.00 C ATOM 231 O VAL A 16 30.355 -3.838 4.106 1.00 0.00 O ATOM 232 CB VAL A 16 30.747 -6.352 3.101 1.00 0.00 C ATOM 233 CG1 VAL A 16 31.537 -7.662 3.117 1.00 0.00 C ATOM 234 CG2 VAL A 16 29.775 -6.375 1.918 1.00 0.00 C ATOM 0 H VAL A 16 27.938 -5.765 3.942 1.00 0.00 H new ATOM 0 HA VAL A 16 30.385 -6.842 5.183 1.00 0.00 H new ATOM 0 HB VAL A 16 31.432 -5.511 2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 16 32.078 -7.772 2.177 1.00 0.00 H new ATOM 0 HG12 VAL A 16 32.246 -7.649 3.945 1.00 0.00 H new ATOM 0 HG13 VAL A 16 30.850 -8.499 3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 16 30.334 -6.497 0.990 1.00 0.00 H new ATOM 0 HG22 VAL A 16 29.080 -7.206 2.035 1.00 0.00 H new ATOM 0 HG23 VAL A 16 29.219 -5.438 1.886 1.00 0.00 H new ATOM 244 N ASN A 17 30.170 -4.525 6.181 1.00 0.00 N ATOM 245 CA ASN A 17 30.511 -3.164 6.675 1.00 0.00 C ATOM 246 C ASN A 17 30.532 -3.124 8.192 1.00 0.00 C ATOM 247 O ASN A 17 31.502 -2.685 8.777 1.00 0.00 O ATOM 248 CB ASN A 17 29.500 -2.143 6.157 1.00 0.00 C ATOM 249 CG ASN A 17 30.243 -1.045 5.414 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.759 -0.526 4.426 1.00 0.00 O ATOM 251 ND2 ASN A 17 31.425 -0.697 5.828 1.00 0.00 N ATOM 0 H ASN A 17 29.990 -5.224 6.901 1.00 0.00 H new ATOM 0 HA ASN A 17 31.505 -2.915 6.303 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.782 -2.627 5.495 1.00 0.00 H new ATOM 0 HB3 ASN A 17 28.934 -1.720 6.986 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.953 0.015 5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.825 -1.136 6.657 1.00 0.00 H new ATOM 258 N PRO A 18 29.475 -3.546 8.828 1.00 0.00 N ATOM 259 CA PRO A 18 29.385 -3.512 10.312 1.00 0.00 C ATOM 260 C PRO A 18 30.602 -4.184 10.937 1.00 0.00 C ATOM 261 O PRO A 18 30.845 -4.098 12.127 1.00 0.00 O ATOM 262 CB PRO A 18 28.111 -4.294 10.632 1.00 0.00 C ATOM 263 CG PRO A 18 27.290 -4.264 9.382 1.00 0.00 C ATOM 264 CD PRO A 18 28.261 -4.105 8.212 1.00 0.00 C ATOM 0 HA PRO A 18 29.358 -2.496 10.706 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.344 -5.318 10.923 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.573 -3.841 11.464 1.00 0.00 H new ATOM 0 HG2 PRO A 18 26.710 -5.181 9.280 1.00 0.00 H new ATOM 0 HG3 PRO A 18 26.579 -3.438 9.408 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.463 -5.061 7.729 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.859 -3.440 7.448 1.00 0.00 H new ATOM 272 N ILE A 19 31.339 -4.897 10.137 1.00 0.00 N ATOM 273 CA ILE A 19 32.509 -5.639 10.657 1.00 0.00 C ATOM 274 C ILE A 19 33.727 -4.713 10.748 1.00 0.00 C ATOM 275 O ILE A 19 34.474 -4.763 11.706 1.00 0.00 O ATOM 276 CB ILE A 19 32.829 -6.815 9.726 1.00 0.00 C ATOM 277 CG1 ILE A 19 31.526 -7.429 9.198 1.00 0.00 C ATOM 278 CG2 ILE A 19 33.605 -7.882 10.498 1.00 0.00 C ATOM 279 CD1 ILE A 19 31.347 -7.071 7.720 1.00 0.00 C ATOM 0 H ILE A 19 31.176 -4.996 9.135 1.00 0.00 H new ATOM 0 HA ILE A 19 32.273 -6.014 11.653 1.00 0.00 H new ATOM 0 HB ILE A 19 33.428 -6.454 8.890 1.00 0.00 H new ATOM 0 HG12 ILE A 19 31.548 -8.512 9.319 1.00 0.00 H new ATOM 0 HG13 ILE A 19 30.679 -7.060 9.776 1.00 0.00 H new ATOM 0 HG21 ILE A 19 33.832 -8.717 9.836 1.00 0.00 H new ATOM 0 HG22 ILE A 19 34.534 -7.455 10.875 1.00 0.00 H new ATOM 0 HG23 ILE A 19 33.003 -8.236 11.335 1.00 0.00 H new ATOM 0 HD11 ILE A 19 30.420 -7.509 7.349 1.00 0.00 H new ATOM 0 HD12 ILE A 19 31.305 -5.987 7.611 1.00 0.00 H new ATOM 0 HD13 ILE A 19 32.188 -7.461 7.147 1.00 0.00 H new ATOM 291 N ILE A 20 33.996 -3.948 9.721 1.00 0.00 N ATOM 292 CA ILE A 20 35.245 -3.125 9.723 1.00 0.00 C ATOM 293 C ILE A 20 35.139 -1.975 8.718 1.00 0.00 C ATOM 294 O ILE A 20 35.491 -0.855 9.014 1.00 0.00 O ATOM 295 CB ILE A 20 36.436 -4.011 9.335 1.00 0.00 C ATOM 296 CG1 ILE A 20 35.935 -5.233 8.559 1.00 0.00 C ATOM 297 CG2 ILE A 20 37.166 -4.484 10.592 1.00 0.00 C ATOM 298 CD1 ILE A 20 37.097 -5.846 7.794 1.00 0.00 C ATOM 0 H ILE A 20 33.413 -3.857 8.889 1.00 0.00 H new ATOM 0 HA ILE A 20 35.385 -2.712 10.722 1.00 0.00 H new ATOM 0 HB ILE A 20 37.120 -3.432 8.714 1.00 0.00 H new ATOM 0 HG12 ILE A 20 35.508 -5.965 9.245 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.142 -4.942 7.870 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.010 -5.112 10.308 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.528 -3.620 11.149 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.481 -5.057 11.217 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.748 -6.717 7.239 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.503 -5.111 7.099 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.874 -6.150 8.495 1.00 0.00 H new ATOM 310 N TYR A 21 34.741 -2.258 7.504 1.00 0.00 N ATOM 311 CA TYR A 21 34.718 -1.189 6.460 1.00 0.00 C ATOM 312 C TYR A 21 33.795 -0.058 6.916 1.00 0.00 C ATOM 313 O TYR A 21 33.734 0.986 6.297 1.00 0.00 O ATOM 314 CB TYR A 21 34.239 -1.753 5.113 1.00 0.00 C ATOM 315 CG TYR A 21 34.547 -3.231 5.018 1.00 0.00 C ATOM 316 CD1 TYR A 21 35.855 -3.689 5.215 1.00 0.00 C ATOM 317 CD2 TYR A 21 33.530 -4.140 4.710 1.00 0.00 C ATOM 318 CE1 TYR A 21 36.143 -5.051 5.101 1.00 0.00 C ATOM 319 CE2 TYR A 21 33.818 -5.503 4.604 1.00 0.00 C ATOM 320 CZ TYR A 21 35.125 -5.959 4.797 1.00 0.00 C ATOM 321 OH TYR A 21 35.413 -7.300 4.681 1.00 0.00 O ATOM 0 H TYR A 21 34.432 -3.178 7.191 1.00 0.00 H new ATOM 0 HA TYR A 21 35.729 -0.804 6.325 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.166 -1.591 5.005 1.00 0.00 H new ATOM 0 HB3 TYR A 21 34.725 -1.221 4.296 1.00 0.00 H new ATOM 0 HD1 TYR A 21 36.642 -2.989 5.455 1.00 0.00 H new ATOM 0 HD2 TYR A 21 32.521 -3.788 4.554 1.00 0.00 H new ATOM 0 HE1 TYR A 21 37.153 -5.403 5.248 1.00 0.00 H new ATOM 0 HE2 TYR A 21 33.030 -6.205 4.373 1.00 0.00 H new ATOM 0 HH TYR A 21 34.594 -7.793 4.467 1.00 0.00 H new ATOM 331 N ALA A 22 33.133 -0.243 8.034 1.00 0.00 N ATOM 332 CA ALA A 22 32.268 0.825 8.618 1.00 0.00 C ATOM 333 C ALA A 22 31.355 1.424 7.552 1.00 0.00 C ATOM 334 O ALA A 22 30.223 1.014 7.396 1.00 0.00 O ATOM 335 CB ALA A 22 33.154 1.923 9.213 1.00 0.00 C ATOM 0 H ALA A 22 33.158 -1.108 8.575 1.00 0.00 H new ATOM 0 HA ALA A 22 31.646 0.386 9.398 1.00 0.00 H new ATOM 0 HB1 ALA A 22 32.527 2.705 9.641 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.786 1.498 9.993 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.781 2.349 8.430 1.00 0.00 H new ATOM 341 N LEU A 23 31.844 2.388 6.826 1.00 0.00 N ATOM 342 CA LEU A 23 31.023 3.046 5.768 1.00 0.00 C ATOM 343 C LEU A 23 31.767 4.287 5.281 1.00 0.00 C ATOM 344 O LEU A 23 31.646 4.686 4.142 1.00 0.00 O ATOM 345 CB LEU A 23 29.663 3.469 6.337 1.00 0.00 C ATOM 346 CG LEU A 23 28.548 2.670 5.653 1.00 0.00 C ATOM 347 CD1 LEU A 23 27.221 2.935 6.366 1.00 0.00 C ATOM 348 CD2 LEU A 23 28.440 3.097 4.184 1.00 0.00 C ATOM 0 H LEU A 23 32.791 2.755 6.921 1.00 0.00 H new ATOM 0 HA LEU A 23 30.860 2.347 4.947 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.639 3.298 7.413 1.00 0.00 H new ATOM 0 HB3 LEU A 23 29.508 4.536 6.180 1.00 0.00 H new ATOM 0 HG LEU A 23 28.778 1.606 5.703 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.427 2.367 5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 23 27.301 2.628 7.409 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.988 3.999 6.318 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.647 2.529 3.697 1.00 0.00 H new ATOM 0 HD22 LEU A 23 28.209 4.161 4.130 1.00 0.00 H new ATOM 0 HD23 LEU A 23 29.387 2.905 3.679 1.00 0.00 H new ATOM 360 N ARG A 24 32.549 4.887 6.136 1.00 0.00 N ATOM 361 CA ARG A 24 33.327 6.090 5.727 1.00 0.00 C ATOM 362 C ARG A 24 34.421 5.662 4.753 1.00 0.00 C ATOM 363 O ARG A 24 34.508 6.145 3.641 1.00 0.00 O ATOM 364 CB ARG A 24 33.973 6.727 6.961 1.00 0.00 C ATOM 365 CG ARG A 24 34.500 8.118 6.601 1.00 0.00 C ATOM 366 CD ARG A 24 34.572 8.983 7.863 1.00 0.00 C ATOM 367 NE ARG A 24 35.094 8.163 8.998 1.00 0.00 N ATOM 368 CZ ARG A 24 36.384 8.015 9.172 1.00 0.00 C ATOM 369 NH1 ARG A 24 37.223 8.586 8.350 1.00 0.00 N ATOM 370 NH2 ARG A 24 36.826 7.285 10.159 1.00 0.00 N ATOM 0 H ARG A 24 32.683 4.594 7.104 1.00 0.00 H new ATOM 0 HA ARG A 24 32.664 6.813 5.252 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.245 6.800 7.769 1.00 0.00 H new ATOM 0 HB3 ARG A 24 34.788 6.100 7.322 1.00 0.00 H new ATOM 0 HG2 ARG A 24 35.487 8.037 6.146 1.00 0.00 H new ATOM 0 HG3 ARG A 24 33.847 8.586 5.864 1.00 0.00 H new ATOM 0 HD2 ARG A 24 35.221 9.842 7.692 1.00 0.00 H new ATOM 0 HD3 ARG A 24 33.584 9.374 8.106 1.00 0.00 H new ATOM 0 HE ARG A 24 34.441 7.715 9.642 1.00 0.00 H new ATOM 0 HH11 ARG A 24 36.874 9.147 7.573 1.00 0.00 H new ATOM 0 HH12 ARG A 24 38.227 8.471 8.485 1.00 0.00 H new ATOM 0 HH21 ARG A 24 36.168 6.831 10.793 1.00 0.00 H new ATOM 0 HH22 ARG A 24 37.830 7.168 10.297 1.00 0.00 H new ATOM 384 N SER A 25 35.264 4.765 5.170 1.00 0.00 N ATOM 385 CA SER A 25 36.364 4.305 4.287 1.00 0.00 C ATOM 386 C SER A 25 35.851 3.163 3.409 1.00 0.00 C ATOM 387 O SER A 25 36.601 2.534 2.683 1.00 0.00 O ATOM 388 CB SER A 25 37.522 3.830 5.162 1.00 0.00 C ATOM 389 OG SER A 25 37.033 3.574 6.478 1.00 0.00 O ATOM 0 H SER A 25 35.238 4.328 6.091 1.00 0.00 H new ATOM 0 HA SER A 25 36.709 5.115 3.644 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.965 2.927 4.743 1.00 0.00 H new ATOM 0 HB3 SER A 25 38.307 4.586 5.192 1.00 0.00 H new ATOM 0 HG SER A 25 37.770 3.267 7.047 1.00 0.00 H new ATOM 395 N LYS A 26 34.565 2.918 3.440 1.00 0.00 N ATOM 396 CA LYS A 26 33.984 1.851 2.576 1.00 0.00 C ATOM 397 C LYS A 26 34.533 2.016 1.168 1.00 0.00 C ATOM 398 O LYS A 26 34.918 1.064 0.525 1.00 0.00 O ATOM 399 CB LYS A 26 32.458 1.988 2.528 1.00 0.00 C ATOM 400 CG LYS A 26 31.802 0.651 2.882 1.00 0.00 C ATOM 401 CD LYS A 26 32.102 -0.390 1.798 1.00 0.00 C ATOM 402 CE LYS A 26 31.860 -1.796 2.360 1.00 0.00 C ATOM 403 NZ LYS A 26 30.402 -1.995 2.611 1.00 0.00 N ATOM 0 H LYS A 26 33.894 3.412 4.028 1.00 0.00 H new ATOM 0 HA LYS A 26 34.246 0.873 2.980 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.132 2.759 3.226 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.144 2.305 1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.172 0.300 3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.725 0.782 2.983 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.466 -0.220 0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 26 33.134 -0.294 1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.223 -2.546 1.658 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.419 -1.929 3.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.244 -2.943 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.064 -1.277 3.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.880 -1.903 1.716 1.00 0.00 H new ATOM 417 N ASP A 27 34.573 3.228 0.697 1.00 0.00 N ATOM 418 CA ASP A 27 35.105 3.486 -0.671 1.00 0.00 C ATOM 419 C ASP A 27 36.535 2.961 -0.760 1.00 0.00 C ATOM 420 O ASP A 27 36.841 2.089 -1.551 1.00 0.00 O ATOM 421 CB ASP A 27 35.104 4.987 -0.941 1.00 0.00 C ATOM 422 CG ASP A 27 35.649 5.260 -2.340 1.00 0.00 C ATOM 423 OD1 ASP A 27 34.918 5.056 -3.291 1.00 0.00 O ATOM 424 OD2 ASP A 27 36.785 5.685 -2.442 1.00 0.00 O ATOM 0 H ASP A 27 34.259 4.057 1.202 1.00 0.00 H new ATOM 0 HA ASP A 27 34.480 2.982 -1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.092 5.381 -0.852 1.00 0.00 H new ATOM 0 HB3 ASP A 27 35.713 5.500 -0.197 1.00 0.00 H new ATOM 429 N LEU A 28 37.403 3.468 0.072 1.00 0.00 N ATOM 430 CA LEU A 28 38.808 2.996 0.073 1.00 0.00 C ATOM 431 C LEU A 28 38.828 1.486 0.263 1.00 0.00 C ATOM 432 O LEU A 28 39.749 0.826 -0.138 1.00 0.00 O ATOM 433 CB LEU A 28 39.574 3.659 1.224 1.00 0.00 C ATOM 434 CG LEU A 28 39.957 5.093 0.834 1.00 0.00 C ATOM 435 CD1 LEU A 28 38.760 6.028 1.033 1.00 0.00 C ATOM 436 CD2 LEU A 28 41.118 5.568 1.712 1.00 0.00 C ATOM 0 H LEU A 28 37.193 4.195 0.755 1.00 0.00 H new ATOM 0 HA LEU A 28 39.279 3.257 -0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.960 3.669 2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.470 3.084 1.456 1.00 0.00 H new ATOM 0 HG LEU A 28 40.256 5.108 -0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.041 7.043 0.754 1.00 0.00 H new ATOM 0 HD12 LEU A 28 37.931 5.696 0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.455 6.011 2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.390 6.587 1.435 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.816 5.545 2.759 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.976 4.911 1.568 1.00 0.00 H new ATOM 448 N ARG A 29 37.848 0.941 0.922 1.00 0.00 N ATOM 449 CA ARG A 29 37.865 -0.522 1.189 1.00 0.00 C ATOM 450 C ARG A 29 37.938 -1.295 -0.125 1.00 0.00 C ATOM 451 O ARG A 29 38.913 -1.961 -0.409 1.00 0.00 O ATOM 452 CB ARG A 29 36.603 -0.923 1.943 1.00 0.00 C ATOM 453 CG ARG A 29 36.792 -2.315 2.548 1.00 0.00 C ATOM 454 CD ARG A 29 36.324 -3.390 1.559 1.00 0.00 C ATOM 455 NE ARG A 29 37.217 -4.583 1.660 1.00 0.00 N ATOM 456 CZ ARG A 29 36.971 -5.655 0.947 1.00 0.00 C ATOM 457 NH1 ARG A 29 35.955 -5.674 0.132 1.00 0.00 N ATOM 458 NH2 ARG A 29 37.743 -6.702 1.052 1.00 0.00 N ATOM 0 H ARG A 29 37.038 1.442 1.287 1.00 0.00 H new ATOM 0 HA ARG A 29 38.741 -0.759 1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 29 36.391 -0.199 2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.747 -0.921 1.268 1.00 0.00 H new ATOM 0 HG2 ARG A 29 37.841 -2.472 2.797 1.00 0.00 H new ATOM 0 HG3 ARG A 29 36.228 -2.395 3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 29 35.294 -3.674 1.775 1.00 0.00 H new ATOM 0 HD3 ARG A 29 36.340 -2.996 0.543 1.00 0.00 H new ATOM 0 HE ARG A 29 38.022 -4.563 2.286 1.00 0.00 H new ATOM 0 HH11 ARG A 29 35.352 -4.855 0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 29 35.762 -6.507 -0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 29 38.539 -6.687 1.690 1.00 0.00 H new ATOM 0 HH22 ARG A 29 37.550 -7.535 0.497 1.00 0.00 H new ATOM 472 N HIS A 30 36.924 -1.218 -0.937 1.00 0.00 N ATOM 473 CA HIS A 30 36.982 -1.954 -2.228 1.00 0.00 C ATOM 474 C HIS A 30 37.929 -1.209 -3.153 1.00 0.00 C ATOM 475 O HIS A 30 38.815 -1.796 -3.745 1.00 0.00 O ATOM 476 CB HIS A 30 35.596 -2.050 -2.869 1.00 0.00 C ATOM 477 CG HIS A 30 34.943 -0.696 -2.898 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.966 0.104 -4.030 1.00 0.00 N ATOM 479 CD2 HIS A 30 34.237 0.011 -1.951 1.00 0.00 C ATOM 480 CE1 HIS A 30 34.292 1.233 -3.745 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.829 1.224 -2.495 1.00 0.00 N ATOM 0 H HIS A 30 36.070 -0.686 -0.768 1.00 0.00 H new ATOM 0 HA HIS A 30 37.336 -2.970 -2.052 1.00 0.00 H new ATOM 0 HB2 HIS A 30 35.682 -2.442 -3.882 1.00 0.00 H new ATOM 0 HB3 HIS A 30 34.976 -2.749 -2.308 1.00 0.00 H new ATOM 0 HD1 HIS A 30 35.413 -0.122 -4.918 1.00 0.00 H new ATOM 0 HD2 HIS A 30 34.032 -0.324 -0.945 1.00 0.00 H new ATOM 0 HE1 HIS A 30 34.145 2.045 -4.442 1.00 0.00 H new ATOM 490 N ALA A 31 37.818 0.095 -3.208 1.00 0.00 N ATOM 491 CA ALA A 31 38.788 0.878 -4.015 1.00 0.00 C ATOM 492 C ALA A 31 40.187 0.397 -3.656 1.00 0.00 C ATOM 493 O ALA A 31 41.016 0.171 -4.501 1.00 0.00 O ATOM 494 CB ALA A 31 38.650 2.372 -3.706 1.00 0.00 C ATOM 0 H ALA A 31 37.102 0.643 -2.731 1.00 0.00 H new ATOM 0 HA ALA A 31 38.597 0.735 -5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 31 39.367 2.935 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 31 37.639 2.701 -3.946 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.846 2.544 -2.648 1.00 0.00 H new ATOM 500 N PHE A 32 40.406 0.097 -2.419 1.00 0.00 N ATOM 501 CA PHE A 32 41.693 -0.526 -2.033 1.00 0.00 C ATOM 502 C PHE A 32 41.764 -1.900 -2.674 1.00 0.00 C ATOM 503 O PHE A 32 42.577 -2.160 -3.541 1.00 0.00 O ATOM 504 CB PHE A 32 41.734 -0.686 -0.514 1.00 0.00 C ATOM 505 CG PHE A 32 42.885 -1.575 -0.080 1.00 0.00 C ATOM 506 CD1 PHE A 32 44.038 -1.693 -0.869 1.00 0.00 C ATOM 507 CD2 PHE A 32 42.786 -2.292 1.120 1.00 0.00 C ATOM 508 CE1 PHE A 32 45.085 -2.525 -0.458 1.00 0.00 C ATOM 509 CE2 PHE A 32 43.835 -3.122 1.531 1.00 0.00 C ATOM 510 CZ PHE A 32 44.984 -3.240 0.742 1.00 0.00 C ATOM 0 H PHE A 32 39.750 0.255 -1.654 1.00 0.00 H new ATOM 0 HA PHE A 32 42.528 0.093 -2.360 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.833 0.294 -0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 32 40.793 -1.112 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 32 44.118 -1.142 -1.794 1.00 0.00 H new ATOM 0 HD2 PHE A 32 41.898 -2.204 1.729 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.972 -2.616 -1.067 1.00 0.00 H new ATOM 0 HE2 PHE A 32 43.757 -3.672 2.457 1.00 0.00 H new ATOM 0 HZ PHE A 32 45.793 -3.882 1.058 1.00 0.00 H new ATOM 520 N ARG A 33 40.915 -2.782 -2.242 1.00 0.00 N ATOM 521 CA ARG A 33 40.914 -4.160 -2.792 1.00 0.00 C ATOM 522 C ARG A 33 40.397 -4.136 -4.230 1.00 0.00 C ATOM 523 O ARG A 33 39.562 -4.932 -4.619 1.00 0.00 O ATOM 524 CB ARG A 33 40.022 -5.029 -1.908 1.00 0.00 C ATOM 525 CG ARG A 33 40.401 -4.809 -0.438 1.00 0.00 C ATOM 526 CD ARG A 33 41.864 -5.199 -0.204 1.00 0.00 C ATOM 527 NE ARG A 33 42.050 -6.642 -0.528 1.00 0.00 N ATOM 528 CZ ARG A 33 43.225 -7.199 -0.395 1.00 0.00 C ATOM 529 NH1 ARG A 33 44.253 -6.474 -0.037 1.00 0.00 N ATOM 530 NH2 ARG A 33 43.367 -8.470 -0.644 1.00 0.00 N ATOM 0 H ARG A 33 40.213 -2.605 -1.523 1.00 0.00 H new ATOM 0 HA ARG A 33 41.923 -4.571 -2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 33 38.974 -4.776 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 33 40.140 -6.080 -2.173 1.00 0.00 H new ATOM 0 HG2 ARG A 33 40.248 -3.764 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 33 39.752 -5.403 0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 33 42.519 -4.588 -0.826 1.00 0.00 H new ATOM 0 HD3 ARG A 33 42.141 -5.009 0.833 1.00 0.00 H new ATOM 0 HE ARG A 33 41.258 -7.196 -0.854 1.00 0.00 H new ATOM 0 HH11 ARG A 33 44.137 -5.476 0.138 1.00 0.00 H new ATOM 0 HH12 ARG A 33 45.171 -6.907 0.067 1.00 0.00 H new ATOM 0 HH21 ARG A 33 42.564 -9.024 -0.941 1.00 0.00 H new ATOM 0 HH22 ARG A 33 44.281 -8.911 -0.542 1.00 0.00 H new ATOM 544 N SER A 34 40.924 -3.246 -5.025 1.00 0.00 N ATOM 545 CA SER A 34 40.527 -3.162 -6.457 1.00 0.00 C ATOM 546 C SER A 34 41.338 -2.058 -7.153 1.00 0.00 C ATOM 547 O SER A 34 41.445 -2.033 -8.363 1.00 0.00 O ATOM 548 CB SER A 34 39.036 -2.834 -6.562 1.00 0.00 C ATOM 549 OG SER A 34 38.277 -4.023 -6.360 1.00 0.00 O ATOM 0 H SER A 34 41.624 -2.563 -4.737 1.00 0.00 H new ATOM 0 HA SER A 34 40.724 -4.120 -6.939 1.00 0.00 H new ATOM 0 HB2 SER A 34 38.764 -2.084 -5.819 1.00 0.00 H new ATOM 0 HB3 SER A 34 38.813 -2.409 -7.541 1.00 0.00 H new ATOM 0 HG SER A 34 38.822 -4.681 -5.879 1.00 0.00 H new ATOM 555 N MET A 35 41.811 -1.085 -6.414 1.00 0.00 N ATOM 556 CA MET A 35 42.490 0.084 -7.054 1.00 0.00 C ATOM 557 C MET A 35 43.855 0.345 -6.419 1.00 0.00 C ATOM 558 O MET A 35 44.836 0.510 -7.116 1.00 0.00 O ATOM 559 CB MET A 35 41.632 1.337 -6.861 1.00 0.00 C ATOM 560 CG MET A 35 40.231 1.094 -7.423 1.00 0.00 C ATOM 561 SD MET A 35 39.722 2.515 -8.421 1.00 0.00 S ATOM 562 CE MET A 35 41.053 2.445 -9.644 1.00 0.00 C ATOM 0 H MET A 35 41.756 -1.050 -5.396 1.00 0.00 H new ATOM 0 HA MET A 35 42.622 -0.143 -8.112 1.00 0.00 H new ATOM 0 HB2 MET A 35 41.571 1.588 -5.802 1.00 0.00 H new ATOM 0 HB3 MET A 35 42.094 2.187 -7.364 1.00 0.00 H new ATOM 0 HG2 MET A 35 40.224 0.189 -8.030 1.00 0.00 H new ATOM 0 HG3 MET A 35 39.524 0.937 -6.609 1.00 0.00 H new ATOM 0 HE1 MET A 35 40.657 2.696 -10.628 1.00 0.00 H new ATOM 0 HE2 MET A 35 41.833 3.157 -9.374 1.00 0.00 H new ATOM 0 HE3 MET A 35 41.472 1.439 -9.668 1.00 0.00 H new ATOM 572 N PHE A 36 43.880 0.603 -5.133 1.00 0.00 N ATOM 573 CA PHE A 36 45.137 1.110 -4.493 1.00 0.00 C ATOM 574 C PHE A 36 46.366 0.492 -5.157 1.00 0.00 C ATOM 575 O PHE A 36 46.606 -0.694 -5.058 1.00 0.00 O ATOM 576 CB PHE A 36 45.159 0.775 -3.003 1.00 0.00 C ATOM 577 CG PHE A 36 45.945 1.838 -2.269 1.00 0.00 C ATOM 578 CD1 PHE A 36 45.311 3.018 -1.863 1.00 0.00 C ATOM 579 CD2 PHE A 36 47.309 1.648 -2.006 1.00 0.00 C ATOM 580 CE1 PHE A 36 46.037 4.007 -1.193 1.00 0.00 C ATOM 581 CE2 PHE A 36 48.034 2.638 -1.333 1.00 0.00 C ATOM 582 CZ PHE A 36 47.398 3.818 -0.927 1.00 0.00 C ATOM 0 H PHE A 36 43.088 0.485 -4.501 1.00 0.00 H new ATOM 0 HA PHE A 36 45.159 2.192 -4.621 1.00 0.00 H new ATOM 0 HB2 PHE A 36 44.142 0.723 -2.614 1.00 0.00 H new ATOM 0 HB3 PHE A 36 45.611 -0.204 -2.844 1.00 0.00 H new ATOM 0 HD1 PHE A 36 44.261 3.164 -2.067 1.00 0.00 H new ATOM 0 HD2 PHE A 36 47.799 0.739 -2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.547 4.917 -0.880 1.00 0.00 H new ATOM 0 HE2 PHE A 36 49.084 2.492 -1.127 1.00 0.00 H new ATOM 0 HZ PHE A 36 47.958 4.582 -0.409 1.00 0.00 H new ATOM 592 N PRO A 37 47.154 1.307 -5.803 1.00 0.00 N ATOM 593 CA PRO A 37 48.409 0.870 -6.469 1.00 0.00 C ATOM 594 C PRO A 37 49.574 0.861 -5.497 1.00 0.00 C ATOM 595 O PRO A 37 50.497 0.076 -5.618 1.00 0.00 O ATOM 596 CB PRO A 37 48.624 1.957 -7.505 1.00 0.00 C ATOM 597 CG PRO A 37 48.134 3.187 -6.825 1.00 0.00 C ATOM 598 CD PRO A 37 46.937 2.753 -5.979 1.00 0.00 C ATOM 0 HA PRO A 37 48.343 -0.139 -6.876 1.00 0.00 H new ATOM 0 HB2 PRO A 37 49.674 2.044 -7.784 1.00 0.00 H new ATOM 0 HB3 PRO A 37 48.067 1.755 -8.420 1.00 0.00 H new ATOM 0 HG2 PRO A 37 48.914 3.625 -6.202 1.00 0.00 H new ATOM 0 HG3 PRO A 37 47.843 3.945 -7.552 1.00 0.00 H new ATOM 0 HD2 PRO A 37 46.910 3.275 -5.023 1.00 0.00 H new ATOM 0 HD3 PRO A 37 45.992 2.960 -6.482 1.00 0.00 H new ATOM 606 N SER A 38 49.560 1.776 -4.566 1.00 0.00 N ATOM 607 CA SER A 38 50.689 1.875 -3.614 1.00 0.00 C ATOM 608 C SER A 38 51.957 2.170 -4.420 1.00 0.00 C ATOM 609 O SER A 38 52.996 1.571 -4.228 1.00 0.00 O ATOM 610 CB SER A 38 50.795 0.543 -2.876 1.00 0.00 C ATOM 611 OG SER A 38 50.452 0.726 -1.505 1.00 0.00 O ATOM 0 H SER A 38 48.813 2.457 -4.428 1.00 0.00 H new ATOM 0 HA SER A 38 50.545 2.671 -2.883 1.00 0.00 H new ATOM 0 HB2 SER A 38 50.131 -0.191 -3.332 1.00 0.00 H new ATOM 0 HB3 SER A 38 51.808 0.150 -2.958 1.00 0.00 H new ATOM 0 HG SER A 38 49.501 0.952 -1.433 1.00 0.00 H new ATOM 617 N ALA A 39 51.843 3.052 -5.378 1.00 0.00 N ATOM 618 CA ALA A 39 52.999 3.357 -6.268 1.00 0.00 C ATOM 619 C ALA A 39 53.911 4.370 -5.584 1.00 0.00 C ATOM 620 O ALA A 39 54.919 4.774 -6.131 1.00 0.00 O ATOM 621 CB ALA A 39 52.488 3.947 -7.587 1.00 0.00 C ATOM 0 H ALA A 39 50.993 3.577 -5.582 1.00 0.00 H new ATOM 0 HA ALA A 39 53.554 2.440 -6.469 1.00 0.00 H new ATOM 0 HB1 ALA A 39 53.334 4.170 -8.238 1.00 0.00 H new ATOM 0 HB2 ALA A 39 51.832 3.228 -8.078 1.00 0.00 H new ATOM 0 HB3 ALA A 39 51.934 4.864 -7.385 1.00 0.00 H new ATOM 627 N GLU A 40 53.545 4.814 -4.416 1.00 0.00 N ATOM 628 CA GLU A 40 54.365 5.838 -3.711 1.00 0.00 C ATOM 629 C GLU A 40 55.396 5.138 -2.829 1.00 0.00 C ATOM 630 O GLU A 40 55.077 4.096 -2.291 1.00 0.00 O ATOM 631 CB GLU A 40 53.455 6.714 -2.842 1.00 0.00 C ATOM 632 CG GLU A 40 52.043 6.745 -3.444 1.00 0.00 C ATOM 633 CD GLU A 40 51.338 8.044 -3.063 1.00 0.00 C ATOM 634 OE1 GLU A 40 51.356 8.393 -1.900 1.00 0.00 O ATOM 635 OE2 GLU A 40 50.775 8.664 -3.948 1.00 0.00 O ATOM 636 OXT GLU A 40 56.489 5.653 -2.706 1.00 0.00 O ATOM 0 H GLU A 40 52.709 4.511 -3.916 1.00 0.00 H new ATOM 0 HA GLU A 40 54.876 6.464 -4.442 1.00 0.00 H new ATOM 0 HB2 GLU A 40 53.419 6.323 -1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 40 53.857 7.725 -2.780 1.00 0.00 H new ATOM 0 HG2 GLU A 40 52.100 6.658 -4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 40 51.468 5.891 -3.086 1.00 0.00 H new TER 643 GLU A 40