USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 328 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 32 GLN :FLIP amide:sc= -1.29 F(o=-4,f=-2) USER MOD Set 1.2: A 34 ASN : amide:sc= -0.675 K(o=-2,f=-3.1!) USER MOD Set 2.1: A 13 ASN : amide:sc= 0.0016 K(o=1.2,f=-7!) USER MOD Set 2.2: A 39 LYS NZ :NH3+ 147:sc= 1.24 (180deg=0) USER MOD Single : A 8 SER OG : rot -75:sc= 1.21 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 141:sc= -2.66! (180deg=-5.32!) USER MOD Single : A 16 SER OG : rot -35:sc= 0.146 USER MOD Single : A 17 GLN :FLIP amide:sc= -2.93! C(o=-4.2!,f=-2.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 26 LYS NZ :NH3+ 172:sc=-0.00605 (180deg=-0.119) USER MOD Single : A 33 ASN :FLIP amide:sc= -0.502 F(o=-2.9!,f=-0.5) USER MOD Single : A 37 MET CE :methyl -154:sc= -0.547 (180deg=-1.78!) USER MOD Single : A 40 ASN : amide:sc= 0.423 K(o=0.42,f=-4.1!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -3.609 10.998 -4.595 1.00 0.00 N ATOM 80 CA LEU A 7 -2.683 10.355 -3.675 1.00 0.00 C ATOM 81 C LEU A 7 -3.316 9.078 -3.144 1.00 0.00 C ATOM 82 O LEU A 7 -2.705 8.010 -3.156 1.00 0.00 O ATOM 83 CB LEU A 7 -2.337 11.309 -2.523 1.00 0.00 C ATOM 84 CG LEU A 7 -1.053 10.982 -1.755 1.00 0.00 C ATOM 85 CD1 LEU A 7 -1.198 9.679 -1.003 1.00 0.00 C ATOM 86 CD2 LEU A 7 0.135 10.928 -2.705 1.00 0.00 C ATOM 0 HA LEU A 7 -1.759 10.105 -4.197 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.251 12.319 -2.925 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.169 11.316 -1.818 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.875 11.774 -1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.275 9.465 -0.464 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.022 9.758 -0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.402 8.873 -1.708 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.040 10.695 -2.143 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.035 10.157 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.252 11.894 -3.196 1.00 0.00 H new ATOM 98 N SER A 8 -4.550 9.199 -2.684 1.00 0.00 N ATOM 99 CA SER A 8 -5.321 8.051 -2.251 1.00 0.00 C ATOM 100 C SER A 8 -5.420 7.034 -3.383 1.00 0.00 C ATOM 101 O SER A 8 -5.369 5.828 -3.155 1.00 0.00 O ATOM 102 CB SER A 8 -6.708 8.519 -1.815 1.00 0.00 C ATOM 103 OG SER A 8 -7.553 7.427 -1.490 1.00 0.00 O ATOM 0 H SER A 8 -5.041 10.089 -2.601 1.00 0.00 H new ATOM 0 HA SER A 8 -4.828 7.569 -1.407 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.615 9.177 -0.951 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.162 9.105 -2.614 1.00 0.00 H new ATOM 0 HG SER A 8 -7.854 6.990 -2.314 1.00 0.00 H new ATOM 109 N SER A 9 -5.515 7.543 -4.603 1.00 0.00 N ATOM 110 CA SER A 9 -5.627 6.710 -5.790 1.00 0.00 C ATOM 111 C SER A 9 -4.377 5.861 -5.997 1.00 0.00 C ATOM 112 O SER A 9 -4.463 4.753 -6.521 1.00 0.00 O ATOM 113 CB SER A 9 -5.899 7.597 -7.013 1.00 0.00 C ATOM 114 OG SER A 9 -5.879 6.856 -8.222 1.00 0.00 O ATOM 0 H SER A 9 -5.517 8.544 -4.797 1.00 0.00 H new ATOM 0 HA SER A 9 -6.461 6.021 -5.655 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.869 8.082 -6.901 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.151 8.388 -7.060 1.00 0.00 H new ATOM 0 HG SER A 9 -6.058 7.456 -8.976 1.00 0.00 H new ATOM 120 N GLU A 10 -3.222 6.375 -5.589 1.00 0.00 N ATOM 121 CA GLU A 10 -1.982 5.618 -5.673 1.00 0.00 C ATOM 122 C GLU A 10 -2.092 4.395 -4.774 1.00 0.00 C ATOM 123 O GLU A 10 -1.806 3.263 -5.182 1.00 0.00 O ATOM 124 CB GLU A 10 -0.802 6.484 -5.229 1.00 0.00 C ATOM 125 CG GLU A 10 -0.853 7.908 -5.757 1.00 0.00 C ATOM 126 CD GLU A 10 -0.719 8.004 -7.262 1.00 0.00 C ATOM 127 OE1 GLU A 10 -1.641 7.564 -7.982 1.00 0.00 O ATOM 128 OE2 GLU A 10 0.304 8.547 -7.733 1.00 0.00 O ATOM 0 H GLU A 10 -3.120 7.311 -5.198 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.814 5.307 -6.704 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.773 6.511 -4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.125 6.016 -5.561 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.796 8.365 -5.455 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.055 8.487 -5.292 1.00 0.00 H new ATOM 135 N ILE A 11 -2.542 4.646 -3.553 1.00 0.00 N ATOM 136 CA ILE A 11 -2.781 3.602 -2.575 1.00 0.00 C ATOM 137 C ILE A 11 -3.816 2.621 -3.100 1.00 0.00 C ATOM 138 O ILE A 11 -3.598 1.410 -3.097 1.00 0.00 O ATOM 139 CB ILE A 11 -3.304 4.213 -1.262 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.438 5.401 -0.860 1.00 0.00 C ATOM 141 CG2 ILE A 11 -3.306 3.170 -0.152 1.00 0.00 C ATOM 142 CD1 ILE A 11 -3.112 6.338 0.112 1.00 0.00 C ATOM 0 H ILE A 11 -2.752 5.585 -3.214 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.840 3.084 -2.391 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.327 4.554 -1.420 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.514 5.032 -0.415 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.161 5.957 -1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.679 3.619 0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.950 2.338 -0.436 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.291 2.806 0.007 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.437 7.159 0.353 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.022 6.736 -0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.365 5.797 1.024 1.00 0.00 H new ATOM 154 N GLU A 12 -4.932 3.162 -3.577 1.00 0.00 N ATOM 155 CA GLU A 12 -6.031 2.357 -4.075 1.00 0.00 C ATOM 156 C GLU A 12 -5.595 1.543 -5.294 1.00 0.00 C ATOM 157 O GLU A 12 -6.148 0.474 -5.578 1.00 0.00 O ATOM 158 CB GLU A 12 -7.226 3.257 -4.394 1.00 0.00 C ATOM 159 CG GLU A 12 -7.785 3.928 -3.148 1.00 0.00 C ATOM 160 CD GLU A 12 -8.855 4.956 -3.444 1.00 0.00 C ATOM 161 OE1 GLU A 12 -8.506 6.132 -3.675 1.00 0.00 O ATOM 162 OE2 GLU A 12 -10.052 4.601 -3.423 1.00 0.00 O ATOM 0 H GLU A 12 -5.096 4.168 -3.627 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.335 1.647 -3.306 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.924 4.020 -5.111 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.009 2.665 -4.869 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.198 3.165 -2.488 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.970 4.409 -2.607 1.00 0.00 H new ATOM 169 N ASN A 13 -4.578 2.041 -5.990 1.00 0.00 N ATOM 170 CA ASN A 13 -4.062 1.384 -7.180 1.00 0.00 C ATOM 171 C ASN A 13 -3.506 0.001 -6.857 1.00 0.00 C ATOM 172 O ASN A 13 -3.894 -0.971 -7.500 1.00 0.00 O ATOM 173 CB ASN A 13 -2.993 2.245 -7.845 1.00 0.00 C ATOM 174 CG ASN A 13 -2.536 1.699 -9.185 1.00 0.00 C ATOM 175 OD1 ASN A 13 -1.372 1.840 -9.555 1.00 0.00 O ATOM 176 ND2 ASN A 13 -3.449 1.104 -9.933 1.00 0.00 N ATOM 0 H ASN A 13 -4.093 2.905 -5.746 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.892 1.256 -7.874 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.382 3.254 -7.984 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.133 2.324 -7.180 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.198 0.742 -10.853 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.405 1.006 -9.590 1.00 0.00 H new ATOM 183 N LEU A 14 -2.621 -0.113 -5.857 1.00 0.00 N ATOM 184 CA LEU A 14 -2.129 -1.446 -5.479 1.00 0.00 C ATOM 185 C LEU A 14 -3.120 -2.142 -4.555 1.00 0.00 C ATOM 186 O LEU A 14 -3.156 -3.371 -4.470 1.00 0.00 O ATOM 187 CB LEU A 14 -0.690 -1.475 -4.891 1.00 0.00 C ATOM 188 CG LEU A 14 -0.378 -0.677 -3.618 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.584 0.801 -3.841 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.179 -1.186 -2.434 1.00 0.00 C ATOM 0 H LEU A 14 -2.244 0.665 -5.315 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.052 -2.000 -6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.439 -2.517 -4.693 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.012 -1.126 -5.670 1.00 0.00 H new ATOM 0 HG LEU A 14 0.675 -0.828 -3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.356 1.343 -2.923 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.075 1.144 -4.638 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.621 0.985 -4.123 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.934 -0.599 -1.549 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.244 -1.092 -2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.936 -2.233 -2.253 1.00 0.00 H new ATOM 202 N MET A 15 -3.921 -1.338 -3.876 1.00 0.00 N ATOM 203 CA MET A 15 -4.963 -1.821 -2.976 1.00 0.00 C ATOM 204 C MET A 15 -5.900 -2.799 -3.670 1.00 0.00 C ATOM 205 O MET A 15 -6.437 -3.707 -3.041 1.00 0.00 O ATOM 206 CB MET A 15 -5.782 -0.640 -2.490 1.00 0.00 C ATOM 207 CG MET A 15 -5.434 -0.124 -1.105 1.00 0.00 C ATOM 208 SD MET A 15 -5.908 -1.261 0.209 1.00 0.00 S ATOM 209 CE MET A 15 -5.699 -0.203 1.638 1.00 0.00 C ATOM 0 H MET A 15 -3.868 -0.321 -3.932 1.00 0.00 H new ATOM 0 HA MET A 15 -4.477 -2.335 -2.147 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.666 0.177 -3.202 1.00 0.00 H new ATOM 0 HB3 MET A 15 -6.835 -0.923 -2.499 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.361 0.059 -1.050 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.929 0.834 -0.945 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.501 -0.392 2.351 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.738 -0.413 2.109 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.730 0.841 1.326 1.00 0.00 H new ATOM 219 N SER A 16 -6.062 -2.639 -4.982 1.00 0.00 N ATOM 220 CA SER A 16 -7.089 -3.368 -5.709 1.00 0.00 C ATOM 221 C SER A 16 -6.672 -4.818 -5.907 1.00 0.00 C ATOM 222 O SER A 16 -7.463 -5.655 -6.341 1.00 0.00 O ATOM 223 CB SER A 16 -7.359 -2.696 -7.057 1.00 0.00 C ATOM 224 OG SER A 16 -8.407 -3.349 -7.750 1.00 0.00 O ATOM 0 H SER A 16 -5.497 -2.014 -5.557 1.00 0.00 H new ATOM 0 HA SER A 16 -8.009 -3.354 -5.124 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.619 -1.649 -6.900 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.453 -2.711 -7.663 1.00 0.00 H new ATOM 0 HG SER A 16 -8.370 -4.311 -7.567 1.00 0.00 H new ATOM 230 N GLN A 17 -5.421 -5.103 -5.585 1.00 0.00 N ATOM 231 CA GLN A 17 -4.877 -6.433 -5.737 1.00 0.00 C ATOM 232 C GLN A 17 -5.274 -7.330 -4.571 1.00 0.00 C ATOM 233 O GLN A 17 -5.325 -8.553 -4.700 1.00 0.00 O ATOM 234 CB GLN A 17 -3.376 -6.345 -5.823 1.00 0.00 C ATOM 235 CG GLN A 17 -2.871 -5.830 -7.155 1.00 0.00 C ATOM 236 CD GLN A 17 -3.651 -4.685 -7.741 1.00 0.00 C ATOM 237 OE1 GLN A 17 -3.215 -3.495 -7.416 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -4.613 -4.867 -8.489 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.761 -4.420 -5.213 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.281 -6.871 -6.650 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.013 -5.691 -5.030 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.952 -7.333 -5.641 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.834 -5.517 -7.035 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.875 -6.654 -7.869 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.914 -5.816 -8.712 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.109 -4.069 -8.886 1.00 0.00 H new ATOM 247 N GLY A 18 -5.581 -6.712 -3.439 1.00 0.00 N ATOM 248 CA GLY A 18 -5.867 -7.470 -2.240 1.00 0.00 C ATOM 249 C GLY A 18 -4.835 -7.243 -1.158 1.00 0.00 C ATOM 250 O GLY A 18 -4.886 -7.883 -0.107 1.00 0.00 O ATOM 0 H GLY A 18 -5.637 -5.699 -3.331 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.852 -7.193 -1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.906 -8.531 -2.485 1.00 0.00 H new ATOM 254 N TYR A 19 -3.896 -6.331 -1.413 1.00 0.00 N ATOM 255 CA TYR A 19 -2.814 -6.058 -0.470 1.00 0.00 C ATOM 256 C TYR A 19 -3.358 -5.535 0.858 1.00 0.00 C ATOM 257 O TYR A 19 -4.524 -5.151 0.960 1.00 0.00 O ATOM 258 CB TYR A 19 -1.825 -5.054 -1.068 1.00 0.00 C ATOM 259 CG TYR A 19 -0.848 -5.670 -2.044 1.00 0.00 C ATOM 260 CD1 TYR A 19 0.097 -6.592 -1.612 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.863 -5.326 -3.389 1.00 0.00 C ATOM 262 CE1 TYR A 19 1.001 -7.154 -2.492 1.00 0.00 C ATOM 263 CE2 TYR A 19 0.037 -5.887 -4.278 1.00 0.00 C ATOM 264 CZ TYR A 19 0.965 -6.799 -3.825 1.00 0.00 C ATOM 265 OH TYR A 19 1.867 -7.354 -4.704 1.00 0.00 O ATOM 0 H TYR A 19 -3.864 -5.770 -2.264 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.293 -6.996 -0.277 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.383 -4.266 -1.574 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.268 -4.581 -0.259 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.125 -6.874 -0.570 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.588 -4.610 -3.747 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.732 -7.867 -2.139 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.012 -5.611 -5.322 1.00 0.00 H new ATOM 0 HH TYR A 19 1.707 -7.000 -5.604 1.00 0.00 H new ATOM 275 N SER A 20 -2.499 -5.493 1.861 1.00 0.00 N ATOM 276 CA SER A 20 -2.935 -5.219 3.225 1.00 0.00 C ATOM 277 C SER A 20 -2.592 -3.799 3.640 1.00 0.00 C ATOM 278 O SER A 20 -1.447 -3.362 3.517 1.00 0.00 O ATOM 279 CB SER A 20 -2.302 -6.209 4.195 1.00 0.00 C ATOM 280 OG SER A 20 -2.601 -7.544 3.827 1.00 0.00 O ATOM 0 H SER A 20 -1.495 -5.645 1.760 1.00 0.00 H new ATOM 0 HA SER A 20 -4.019 -5.331 3.255 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.222 -6.066 4.212 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.665 -6.017 5.205 1.00 0.00 H new ATOM 0 HG SER A 20 -2.182 -8.160 4.464 1.00 0.00 H new ATOM 286 N TYR A 21 -3.586 -3.106 4.184 1.00 0.00 N ATOM 287 CA TYR A 21 -3.474 -1.674 4.457 1.00 0.00 C ATOM 288 C TYR A 21 -2.456 -1.366 5.546 1.00 0.00 C ATOM 289 O TYR A 21 -1.919 -0.258 5.596 1.00 0.00 O ATOM 290 CB TYR A 21 -4.839 -1.061 4.803 1.00 0.00 C ATOM 291 CG TYR A 21 -5.688 -1.852 5.777 1.00 0.00 C ATOM 292 CD1 TYR A 21 -5.432 -1.831 7.141 1.00 0.00 C ATOM 293 CD2 TYR A 21 -6.768 -2.603 5.325 1.00 0.00 C ATOM 294 CE1 TYR A 21 -6.223 -2.539 8.025 1.00 0.00 C ATOM 295 CE2 TYR A 21 -7.565 -3.307 6.203 1.00 0.00 C ATOM 296 CZ TYR A 21 -7.288 -3.275 7.549 1.00 0.00 C ATOM 297 OH TYR A 21 -8.086 -3.973 8.425 1.00 0.00 O ATOM 0 H TYR A 21 -4.484 -3.513 4.447 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.112 -1.213 3.538 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.675 -0.066 5.217 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.403 -0.932 3.879 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.601 -1.252 7.517 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.986 -2.635 4.268 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.009 -2.516 9.083 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.403 -3.881 5.835 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.791 -4.437 7.927 1.00 0.00 H new ATOM 307 N GLN A 22 -2.186 -2.342 6.406 1.00 0.00 N ATOM 308 CA GLN A 22 -1.182 -2.179 7.450 1.00 0.00 C ATOM 309 C GLN A 22 0.186 -1.886 6.838 1.00 0.00 C ATOM 310 O GLN A 22 0.826 -0.886 7.162 1.00 0.00 O ATOM 311 CB GLN A 22 -1.117 -3.431 8.335 1.00 0.00 C ATOM 312 CG GLN A 22 -1.122 -4.739 7.553 1.00 0.00 C ATOM 313 CD GLN A 22 -0.829 -5.958 8.411 1.00 0.00 C ATOM 314 OE1 GLN A 22 -1.164 -5.890 9.690 1.00 0.00 O flip ATOM 315 NE2 GLN A 22 -0.295 -6.956 7.928 1.00 0.00 N flip ATOM 0 H GLN A 22 -2.647 -3.252 6.401 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.469 -1.331 8.072 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.215 -3.387 8.945 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.965 -3.425 9.020 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.094 -4.865 7.077 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.382 -4.679 6.755 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.050 -6.975 6.938 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.097 -7.765 8.518 1.00 0.00 H new ATOM 324 N ASP A 23 0.614 -2.748 5.932 1.00 0.00 N ATOM 325 CA ASP A 23 1.908 -2.600 5.284 1.00 0.00 C ATOM 326 C ASP A 23 1.838 -1.627 4.112 1.00 0.00 C ATOM 327 O ASP A 23 2.851 -1.060 3.717 1.00 0.00 O ATOM 328 CB ASP A 23 2.430 -3.948 4.807 1.00 0.00 C ATOM 329 CG ASP A 23 2.988 -4.807 5.926 1.00 0.00 C ATOM 330 OD1 ASP A 23 2.199 -5.329 6.738 1.00 0.00 O ATOM 331 OD2 ASP A 23 4.224 -4.975 5.988 1.00 0.00 O ATOM 0 H ASP A 23 0.082 -3.563 5.626 1.00 0.00 H new ATOM 0 HA ASP A 23 2.597 -2.194 6.024 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.623 -4.488 4.312 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.208 -3.785 4.061 1.00 0.00 H new ATOM 336 N ILE A 24 0.650 -1.453 3.548 1.00 0.00 N ATOM 337 CA ILE A 24 0.441 -0.477 2.481 1.00 0.00 C ATOM 338 C ILE A 24 0.783 0.923 2.969 1.00 0.00 C ATOM 339 O ILE A 24 1.546 1.643 2.325 1.00 0.00 O ATOM 340 CB ILE A 24 -1.021 -0.513 1.975 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.209 -1.673 1.005 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.422 0.805 1.320 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.651 -1.925 0.636 1.00 0.00 C ATOM 0 H ILE A 24 -0.186 -1.975 3.811 1.00 0.00 H new ATOM 0 HA ILE A 24 1.100 -0.739 1.653 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.672 -0.660 2.837 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.640 -1.472 0.097 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.793 -2.578 1.448 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.455 0.742 0.977 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.329 1.614 2.044 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.769 1.002 0.470 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.708 -2.764 -0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.221 -2.158 1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.066 -1.035 0.163 1.00 0.00 H new ATOM 355 N GLN A 25 0.233 1.300 4.115 1.00 0.00 N ATOM 356 CA GLN A 25 0.536 2.594 4.694 1.00 0.00 C ATOM 357 C GLN A 25 2.007 2.643 5.084 1.00 0.00 C ATOM 358 O GLN A 25 2.660 3.678 4.963 1.00 0.00 O ATOM 359 CB GLN A 25 -0.356 2.879 5.903 1.00 0.00 C ATOM 360 CG GLN A 25 -0.209 4.295 6.442 1.00 0.00 C ATOM 361 CD GLN A 25 -1.213 4.619 7.531 1.00 0.00 C ATOM 362 OE1 GLN A 25 -2.315 4.074 7.561 1.00 0.00 O ATOM 363 NE2 GLN A 25 -0.845 5.523 8.424 1.00 0.00 N ATOM 0 H GLN A 25 -0.419 0.732 4.655 1.00 0.00 H new ATOM 0 HA GLN A 25 0.337 3.367 3.952 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.396 2.710 5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.118 2.170 6.696 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.800 4.426 6.834 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.327 5.004 5.623 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.078 5.952 8.365 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.485 5.791 9.172 1.00 0.00 H new ATOM 372 N LYS A 26 2.520 1.502 5.521 1.00 0.00 N ATOM 373 CA LYS A 26 3.927 1.375 5.872 1.00 0.00 C ATOM 374 C LYS A 26 4.799 1.655 4.653 1.00 0.00 C ATOM 375 O LYS A 26 5.833 2.304 4.751 1.00 0.00 O ATOM 376 CB LYS A 26 4.216 -0.026 6.407 1.00 0.00 C ATOM 377 CG LYS A 26 5.205 -0.029 7.556 1.00 0.00 C ATOM 378 CD LYS A 26 5.158 -1.329 8.335 1.00 0.00 C ATOM 379 CE LYS A 26 5.515 -2.526 7.473 1.00 0.00 C ATOM 380 NZ LYS A 26 6.899 -2.438 6.930 1.00 0.00 N ATOM 0 H LYS A 26 1.979 0.646 5.641 1.00 0.00 H new ATOM 0 HA LYS A 26 4.158 2.103 6.649 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.283 -0.483 6.737 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.605 -0.645 5.598 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.212 0.127 7.169 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.988 0.804 8.225 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.847 -1.271 9.177 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.159 -1.467 8.749 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.415 -3.438 8.062 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.807 -2.601 6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.146 -3.334 6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.953 -1.661 6.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.566 -2.258 7.707 1.00 0.00 H new ATOM 394 N ALA A 27 4.364 1.160 3.505 1.00 0.00 N ATOM 395 CA ALA A 27 5.059 1.409 2.253 1.00 0.00 C ATOM 396 C ALA A 27 5.050 2.890 1.920 1.00 0.00 C ATOM 397 O ALA A 27 6.042 3.435 1.461 1.00 0.00 O ATOM 398 CB ALA A 27 4.425 0.617 1.124 1.00 0.00 C ATOM 0 H ALA A 27 3.529 0.581 3.415 1.00 0.00 H new ATOM 0 HA ALA A 27 6.093 1.085 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.959 0.817 0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.478 -0.448 1.352 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.382 0.913 1.013 1.00 0.00 H new ATOM 404 N LEU A 28 3.927 3.539 2.181 1.00 0.00 N ATOM 405 CA LEU A 28 3.771 4.953 1.888 1.00 0.00 C ATOM 406 C LEU A 28 4.712 5.805 2.731 1.00 0.00 C ATOM 407 O LEU A 28 5.234 6.806 2.251 1.00 0.00 O ATOM 408 CB LEU A 28 2.332 5.380 2.138 1.00 0.00 C ATOM 409 CG LEU A 28 1.304 4.760 1.197 1.00 0.00 C ATOM 410 CD1 LEU A 28 -0.080 4.855 1.808 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.337 5.452 -0.159 1.00 0.00 C ATOM 0 H LEU A 28 3.104 3.104 2.599 1.00 0.00 H new ATOM 0 HA LEU A 28 4.023 5.106 0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.065 5.123 3.163 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.271 6.465 2.055 1.00 0.00 H new ATOM 0 HG LEU A 28 1.551 3.709 1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.808 4.410 1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.096 4.321 2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.333 5.902 1.976 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.597 4.997 -0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.109 6.510 -0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.329 5.345 -0.598 1.00 0.00 H new ATOM 423 N VAL A 29 4.932 5.408 3.978 1.00 0.00 N ATOM 424 CA VAL A 29 5.782 6.187 4.873 1.00 0.00 C ATOM 425 C VAL A 29 7.247 6.129 4.442 1.00 0.00 C ATOM 426 O VAL A 29 7.996 7.079 4.663 1.00 0.00 O ATOM 427 CB VAL A 29 5.650 5.770 6.363 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.188 5.679 6.772 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.376 4.467 6.663 1.00 0.00 C ATOM 0 H VAL A 29 4.540 4.562 4.390 1.00 0.00 H new ATOM 0 HA VAL A 29 5.426 7.214 4.794 1.00 0.00 H new ATOM 0 HB VAL A 29 6.130 6.549 6.956 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.121 5.385 7.820 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.711 6.650 6.636 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.683 4.937 6.154 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.255 4.217 7.717 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.958 3.668 6.050 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.436 4.581 6.437 1.00 0.00 H new ATOM 439 N ILE A 30 7.656 5.027 3.823 1.00 0.00 N ATOM 440 CA ILE A 30 9.003 4.928 3.297 1.00 0.00 C ATOM 441 C ILE A 30 9.038 5.514 1.893 1.00 0.00 C ATOM 442 O ILE A 30 10.032 6.107 1.471 1.00 0.00 O ATOM 443 CB ILE A 30 9.542 3.460 3.345 1.00 0.00 C ATOM 444 CG1 ILE A 30 10.702 3.228 2.357 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.429 2.438 3.124 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.259 2.877 0.953 1.00 0.00 C ATOM 0 H ILE A 30 7.077 4.200 3.676 1.00 0.00 H new ATOM 0 HA ILE A 30 9.675 5.508 3.930 1.00 0.00 H new ATOM 0 HB ILE A 30 9.937 3.314 4.350 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.317 4.127 2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.334 2.426 2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.846 1.432 3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.673 2.550 3.901 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.973 2.602 2.148 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.135 2.730 0.321 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.670 1.960 0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.652 3.688 0.549 1.00 0.00 H new ATOM 458 N ALA A 31 7.920 5.385 1.200 1.00 0.00 N ATOM 459 CA ALA A 31 7.805 5.840 -0.170 1.00 0.00 C ATOM 460 C ALA A 31 7.372 7.286 -0.266 1.00 0.00 C ATOM 461 O ALA A 31 7.003 7.721 -1.340 1.00 0.00 O ATOM 462 CB ALA A 31 6.799 4.996 -0.925 1.00 0.00 C ATOM 0 H ALA A 31 7.069 4.963 1.572 1.00 0.00 H new ATOM 0 HA ALA A 31 8.798 5.743 -0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.725 5.351 -1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.123 3.955 -0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.824 5.073 -0.443 1.00 0.00 H new ATOM 468 N GLN A 32 7.389 8.001 0.866 1.00 0.00 N ATOM 469 CA GLN A 32 6.831 9.361 0.978 1.00 0.00 C ATOM 470 C GLN A 32 5.564 9.543 0.130 1.00 0.00 C ATOM 471 O GLN A 32 5.378 10.560 -0.536 1.00 0.00 O ATOM 472 CB GLN A 32 7.881 10.472 0.728 1.00 0.00 C ATOM 473 CG GLN A 32 8.854 10.262 -0.430 1.00 0.00 C ATOM 474 CD GLN A 32 8.317 10.710 -1.778 1.00 0.00 C ATOM 475 OE1 GLN A 32 7.805 9.775 -2.545 1.00 0.00 O flip ATOM 476 NE2 GLN A 32 8.407 11.886 -2.140 1.00 0.00 N flip ATOM 0 H GLN A 32 7.792 7.653 1.736 1.00 0.00 H new ATOM 0 HA GLN A 32 6.526 9.475 2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.349 11.408 0.557 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.464 10.598 1.641 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.776 10.804 -0.219 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.112 9.205 -0.487 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.811 12.583 -1.514 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.077 12.162 -3.065 1.00 0.00 H new ATOM 485 N ASN A 33 4.695 8.531 0.207 1.00 0.00 N ATOM 486 CA ASN A 33 3.395 8.511 -0.471 1.00 0.00 C ATOM 487 C ASN A 33 3.515 8.407 -1.993 1.00 0.00 C ATOM 488 O ASN A 33 2.652 8.895 -2.722 1.00 0.00 O ATOM 489 CB ASN A 33 2.541 9.725 -0.086 1.00 0.00 C ATOM 490 CG ASN A 33 2.043 9.651 1.347 1.00 0.00 C ATOM 491 OD1 ASN A 33 0.858 9.088 1.537 1.00 0.00 O flip ATOM 492 ND2 ASN A 33 2.713 10.099 2.275 1.00 0.00 N flip ATOM 0 H ASN A 33 4.878 7.688 0.751 1.00 0.00 H new ATOM 0 HA ASN A 33 2.894 7.606 -0.126 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.127 10.635 -0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.688 9.795 -0.761 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.621 10.525 2.089 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.361 10.044 3.231 1.00 0.00 H new ATOM 499 N ASN A 34 4.575 7.766 -2.476 1.00 0.00 N ATOM 500 CA ASN A 34 4.680 7.453 -3.900 1.00 0.00 C ATOM 501 C ASN A 34 3.726 6.340 -4.272 1.00 0.00 C ATOM 502 O ASN A 34 3.410 5.479 -3.456 1.00 0.00 O ATOM 503 CB ASN A 34 6.082 7.013 -4.305 1.00 0.00 C ATOM 504 CG ASN A 34 6.927 8.155 -4.838 1.00 0.00 C ATOM 505 OD1 ASN A 34 6.407 9.137 -5.370 1.00 0.00 O ATOM 506 ND2 ASN A 34 8.234 8.032 -4.705 1.00 0.00 N ATOM 0 H ASN A 34 5.366 7.456 -1.911 1.00 0.00 H new ATOM 0 HA ASN A 34 4.433 8.375 -4.426 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.581 6.569 -3.444 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.008 6.236 -5.066 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.853 8.766 -5.049 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.625 7.203 -4.258 1.00 0.00 H new ATOM 513 N ILE A 35 3.285 6.356 -5.513 1.00 0.00 N ATOM 514 CA ILE A 35 2.460 5.298 -6.039 1.00 0.00 C ATOM 515 C ILE A 35 3.293 4.037 -6.266 1.00 0.00 C ATOM 516 O ILE A 35 2.973 2.965 -5.758 1.00 0.00 O ATOM 517 CB ILE A 35 1.789 5.744 -7.358 1.00 0.00 C ATOM 518 CG1 ILE A 35 0.958 4.618 -7.958 1.00 0.00 C ATOM 519 CG2 ILE A 35 2.823 6.268 -8.347 1.00 0.00 C ATOM 520 CD1 ILE A 35 0.211 5.046 -9.192 1.00 0.00 C ATOM 0 H ILE A 35 3.489 7.101 -6.179 1.00 0.00 H new ATOM 0 HA ILE A 35 1.680 5.072 -5.312 1.00 0.00 H new ATOM 0 HB ILE A 35 1.109 6.565 -7.130 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.611 3.781 -8.205 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.247 4.259 -7.213 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.324 6.575 -9.266 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.342 7.123 -7.913 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.544 5.482 -8.571 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.365 4.205 -9.579 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.464 5.864 -8.943 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.920 5.379 -9.950 1.00 0.00 H new ATOM 532 N GLU A 36 4.383 4.197 -7.000 1.00 0.00 N ATOM 533 CA GLU A 36 5.233 3.085 -7.388 1.00 0.00 C ATOM 534 C GLU A 36 6.084 2.616 -6.218 1.00 0.00 C ATOM 535 O GLU A 36 6.201 1.424 -5.970 1.00 0.00 O ATOM 536 CB GLU A 36 6.153 3.512 -8.527 1.00 0.00 C ATOM 537 CG GLU A 36 5.449 4.268 -9.638 1.00 0.00 C ATOM 538 CD GLU A 36 6.423 4.879 -10.621 1.00 0.00 C ATOM 539 OE1 GLU A 36 6.862 6.022 -10.391 1.00 0.00 O ATOM 540 OE2 GLU A 36 6.763 4.218 -11.621 1.00 0.00 O ATOM 0 H GLU A 36 4.703 5.103 -7.343 1.00 0.00 H new ATOM 0 HA GLU A 36 4.591 2.265 -7.710 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.948 4.138 -8.123 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.628 2.626 -8.949 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.778 3.591 -10.167 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.831 5.055 -9.205 1.00 0.00 H new ATOM 547 N MET A 37 6.677 3.560 -5.501 1.00 0.00 N ATOM 548 CA MET A 37 7.601 3.219 -4.425 1.00 0.00 C ATOM 549 C MET A 37 6.883 2.455 -3.312 1.00 0.00 C ATOM 550 O MET A 37 7.472 1.610 -2.646 1.00 0.00 O ATOM 551 CB MET A 37 8.314 4.476 -3.882 1.00 0.00 C ATOM 552 CG MET A 37 9.414 4.156 -2.884 1.00 0.00 C ATOM 553 SD MET A 37 10.819 3.332 -3.653 1.00 0.00 S ATOM 554 CE MET A 37 11.847 3.030 -2.219 1.00 0.00 C ATOM 0 H MET A 37 6.538 4.561 -5.642 1.00 0.00 H new ATOM 0 HA MET A 37 8.369 2.562 -4.834 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.740 5.033 -4.716 1.00 0.00 H new ATOM 0 HB3 MET A 37 7.579 5.126 -3.407 1.00 0.00 H new ATOM 0 HG2 MET A 37 9.751 5.078 -2.411 1.00 0.00 H new ATOM 0 HG3 MET A 37 9.011 3.521 -2.094 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.891 2.967 -2.526 1.00 0.00 H new ATOM 0 HE2 MET A 37 11.727 3.847 -1.507 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.550 2.093 -1.749 1.00 0.00 H new ATOM 564 N ALA A 38 5.599 2.738 -3.137 1.00 0.00 N ATOM 565 CA ALA A 38 4.779 2.022 -2.167 1.00 0.00 C ATOM 566 C ALA A 38 4.414 0.622 -2.654 1.00 0.00 C ATOM 567 O ALA A 38 4.621 -0.364 -1.945 1.00 0.00 O ATOM 568 CB ALA A 38 3.526 2.813 -1.877 1.00 0.00 C ATOM 0 H ALA A 38 5.101 3.461 -3.656 1.00 0.00 H new ATOM 0 HA ALA A 38 5.363 1.909 -1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.916 2.275 -1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.797 3.788 -1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.960 2.948 -2.798 1.00 0.00 H new ATOM 574 N LYS A 39 3.870 0.537 -3.868 1.00 0.00 N ATOM 575 CA LYS A 39 3.496 -0.753 -4.449 1.00 0.00 C ATOM 576 C LYS A 39 4.723 -1.652 -4.591 1.00 0.00 C ATOM 577 O LYS A 39 4.629 -2.876 -4.483 1.00 0.00 O ATOM 578 CB LYS A 39 2.819 -0.567 -5.812 1.00 0.00 C ATOM 579 CG LYS A 39 3.666 0.199 -6.806 1.00 0.00 C ATOM 580 CD LYS A 39 3.058 0.237 -8.195 1.00 0.00 C ATOM 581 CE LYS A 39 1.772 1.037 -8.222 1.00 0.00 C ATOM 582 NZ LYS A 39 1.152 1.031 -9.574 1.00 0.00 N ATOM 0 H LYS A 39 3.679 1.341 -4.466 1.00 0.00 H new ATOM 0 HA LYS A 39 2.785 -1.230 -3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.581 -1.546 -6.228 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.874 -0.042 -5.671 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.804 1.219 -6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.655 -0.257 -6.860 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.773 0.673 -8.893 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.861 -0.780 -8.534 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.070 0.624 -7.497 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.975 2.064 -7.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.117 1.059 -9.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.474 1.863 -10.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.431 0.166 -10.080 1.00 0.00 H new ATOM 596 N ASN A 40 5.876 -1.028 -4.814 1.00 0.00 N ATOM 597 CA ASN A 40 7.133 -1.760 -4.947 1.00 0.00 C ATOM 598 C ASN A 40 7.543 -2.353 -3.616 1.00 0.00 C ATOM 599 O ASN A 40 7.983 -3.495 -3.551 1.00 0.00 O ATOM 600 CB ASN A 40 8.254 -0.860 -5.479 1.00 0.00 C ATOM 601 CG ASN A 40 8.247 -0.736 -6.991 1.00 0.00 C ATOM 602 OD1 ASN A 40 7.792 -1.635 -7.700 1.00 0.00 O ATOM 603 ND2 ASN A 40 8.769 0.369 -7.500 1.00 0.00 N ATOM 0 H ASN A 40 5.967 -0.016 -4.907 1.00 0.00 H new ATOM 0 HA ASN A 40 6.970 -2.563 -5.666 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.156 0.132 -5.038 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.216 -1.258 -5.157 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.804 0.498 -8.511 1.00 0.00 H new ATOM 0 HD22 ASN A 40 9.136 1.092 -6.881 1.00 0.00 H new ATOM 610 N ILE A 41 7.382 -1.582 -2.548 1.00 0.00 N ATOM 611 CA ILE A 41 7.737 -2.052 -1.221 1.00 0.00 C ATOM 612 C ILE A 41 6.845 -3.201 -0.788 1.00 0.00 C ATOM 613 O ILE A 41 7.323 -4.145 -0.180 1.00 0.00 O ATOM 614 CB ILE A 41 7.733 -0.911 -0.177 1.00 0.00 C ATOM 615 CG1 ILE A 41 8.975 -0.053 -0.388 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.698 -1.442 1.254 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.274 -0.830 -0.259 1.00 0.00 C ATOM 0 H ILE A 41 7.009 -0.633 -2.577 1.00 0.00 H new ATOM 0 HA ILE A 41 8.760 -2.425 -1.278 1.00 0.00 H new ATOM 0 HB ILE A 41 6.830 -0.317 -0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.929 0.402 -1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.973 0.760 0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.696 -0.605 1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.797 -2.038 1.399 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.576 -2.063 1.433 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.117 -0.159 -0.421 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.341 -1.263 0.739 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.297 -1.627 -1.003 1.00 0.00 H new ATOM 629 N LEU A 42 5.559 -3.148 -1.112 1.00 0.00 N ATOM 630 CA LEU A 42 4.699 -4.302 -0.861 1.00 0.00 C ATOM 631 C LEU A 42 5.237 -5.496 -1.646 1.00 0.00 C ATOM 632 O LEU A 42 5.482 -6.561 -1.092 1.00 0.00 O ATOM 633 CB LEU A 42 3.234 -4.033 -1.241 1.00 0.00 C ATOM 634 CG LEU A 42 2.431 -3.089 -0.319 1.00 0.00 C ATOM 635 CD1 LEU A 42 1.261 -3.833 0.281 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.287 -2.502 0.793 1.00 0.00 C ATOM 0 H LEU A 42 5.097 -2.344 -1.537 1.00 0.00 H new ATOM 0 HA LEU A 42 4.713 -4.512 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.216 -3.618 -2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.714 -4.990 -1.282 1.00 0.00 H new ATOM 0 HG LEU A 42 2.075 -2.261 -0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.698 -3.163 0.930 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.612 -4.195 -0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.627 -4.679 0.863 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.677 -1.846 1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.691 -3.308 1.405 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.107 -1.931 0.358 1.00 0.00 H new ATOM 648 N ARG A 43 5.480 -5.280 -2.931 1.00 0.00 N ATOM 649 CA ARG A 43 6.020 -6.314 -3.814 1.00 0.00 C ATOM 650 C ARG A 43 7.315 -6.915 -3.243 1.00 0.00 C ATOM 651 O ARG A 43 7.563 -8.117 -3.360 1.00 0.00 O ATOM 652 CB ARG A 43 6.257 -5.709 -5.205 1.00 0.00 C ATOM 653 CG ARG A 43 6.791 -6.680 -6.239 1.00 0.00 C ATOM 654 CD ARG A 43 8.265 -6.446 -6.510 1.00 0.00 C ATOM 655 NE ARG A 43 8.501 -5.168 -7.188 1.00 0.00 N ATOM 656 CZ ARG A 43 9.707 -4.716 -7.535 1.00 0.00 C ATOM 657 NH1 ARG A 43 10.796 -5.411 -7.229 1.00 0.00 N ATOM 658 NH2 ARG A 43 9.825 -3.562 -8.182 1.00 0.00 N ATOM 0 H ARG A 43 5.310 -4.387 -3.394 1.00 0.00 H new ATOM 0 HA ARG A 43 5.300 -7.129 -3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.318 -5.293 -5.569 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.958 -4.880 -5.110 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.641 -7.702 -5.892 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.228 -6.573 -7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.814 -6.464 -5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.655 -7.259 -7.122 1.00 0.00 H new ATOM 0 HE ARG A 43 7.692 -4.588 -7.408 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.713 -6.295 -6.726 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.716 -5.061 -7.496 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.993 -3.020 -8.414 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.748 -3.218 -8.447 1.00 0.00 H new ATOM 672 N GLU A 44 8.122 -6.070 -2.613 1.00 0.00 N ATOM 673 CA GLU A 44 9.383 -6.491 -2.004 1.00 0.00 C ATOM 674 C GLU A 44 9.173 -7.115 -0.626 1.00 0.00 C ATOM 675 O GLU A 44 9.920 -8.001 -0.207 1.00 0.00 O ATOM 676 CB GLU A 44 10.314 -5.284 -1.884 1.00 0.00 C ATOM 677 CG GLU A 44 10.830 -4.799 -3.223 1.00 0.00 C ATOM 678 CD GLU A 44 11.912 -3.747 -3.096 1.00 0.00 C ATOM 679 OE1 GLU A 44 12.992 -4.057 -2.546 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.697 -2.613 -3.562 1.00 0.00 O ATOM 0 H GLU A 44 7.924 -5.075 -2.509 1.00 0.00 H new ATOM 0 HA GLU A 44 9.828 -7.252 -2.646 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.783 -4.471 -1.389 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.160 -5.546 -1.248 1.00 0.00 H new ATOM 0 HG2 GLU A 44 11.221 -5.648 -3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.000 -4.390 -3.799 1.00 0.00 H new ATOM 687 N PHE A 45 8.153 -6.649 0.062 1.00 0.00 N ATOM 688 CA PHE A 45 7.923 -7.001 1.457 1.00 0.00 C ATOM 689 C PHE A 45 6.697 -7.897 1.632 1.00 0.00 C ATOM 690 O PHE A 45 6.811 -9.116 1.760 1.00 0.00 O ATOM 691 CB PHE A 45 7.748 -5.711 2.270 1.00 0.00 C ATOM 692 CG PHE A 45 9.039 -5.055 2.672 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.870 -4.483 1.721 1.00 0.00 C ATOM 694 CD2 PHE A 45 9.418 -5.000 4.003 1.00 0.00 C ATOM 695 CE1 PHE A 45 11.052 -3.876 2.088 1.00 0.00 C ATOM 696 CE2 PHE A 45 10.600 -4.391 4.377 1.00 0.00 C ATOM 697 CZ PHE A 45 11.418 -3.827 3.419 1.00 0.00 C ATOM 0 H PHE A 45 7.455 -6.014 -0.326 1.00 0.00 H new ATOM 0 HA PHE A 45 8.785 -7.565 1.813 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.161 -5.003 1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.173 -5.936 3.168 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.588 -4.513 0.679 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.782 -5.439 4.757 1.00 0.00 H new ATOM 0 HE1 PHE A 45 11.691 -3.439 1.335 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.884 -4.356 5.418 1.00 0.00 H new ATOM 0 HZ PHE A 45 12.342 -3.349 3.709 1.00 0.00 H new ATOM 707 N VAL A 46 5.532 -7.276 1.617 1.00 0.00 N ATOM 708 CA VAL A 46 4.270 -7.942 1.909 1.00 0.00 C ATOM 709 C VAL A 46 3.536 -8.366 0.635 1.00 0.00 C ATOM 710 O VAL A 46 3.274 -7.559 -0.251 1.00 0.00 O ATOM 711 CB VAL A 46 3.380 -7.004 2.741 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.651 -5.567 2.343 1.00 0.00 C ATOM 713 CG2 VAL A 46 1.905 -7.333 2.564 1.00 0.00 C ATOM 0 H VAL A 46 5.431 -6.285 1.400 1.00 0.00 H new ATOM 0 HA VAL A 46 4.490 -8.848 2.473 1.00 0.00 H new ATOM 0 HB VAL A 46 3.622 -7.144 3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.020 -4.901 2.932 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.699 -5.330 2.526 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.429 -5.435 1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.305 -6.651 3.166 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.632 -7.226 1.514 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.720 -8.358 2.885 1.00 0.00 H new ATOM 723 N SER A 47 3.170 -9.628 0.568 1.00 0.00 N ATOM 724 CA SER A 47 2.556 -10.170 -0.628 1.00 0.00 C ATOM 725 C SER A 47 1.222 -10.832 -0.297 1.00 0.00 C ATOM 726 O SER A 47 1.001 -11.279 0.827 1.00 0.00 O ATOM 727 CB SER A 47 3.506 -11.167 -1.278 1.00 0.00 C ATOM 728 OG SER A 47 4.791 -10.583 -1.465 1.00 0.00 O ATOM 0 H SER A 47 3.286 -10.299 1.327 1.00 0.00 H new ATOM 0 HA SER A 47 2.359 -9.357 -1.327 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.592 -12.056 -0.654 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.103 -11.489 -2.238 1.00 0.00 H new ATOM 0 HG SER A 47 5.390 -11.237 -1.882 1.00 0.00 H new