USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=13 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= -0.434 F(o=-1.5!,f=0.45) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.88 K(o=0.45,f=-0.48) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -39:sc= 0.0687 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 15 MET CE :methyl -171:sc= -2.38! (180deg=-3.05!) USER MOD Single : A 16 SER OG : rot -34:sc= 0.0814 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.128 F(o=-3.7!,f=-0.13) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 115:sc= 1.24 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0.689 K(o=0.69,f=-0.3) USER MOD Single : A 25 GLN : amide:sc=-0.00558 K(o=-0.0056,f=-0.84) USER MOD Single : A 26 LYS NZ :NH3+ 136:sc= 1.28 (180deg=1.07) USER MOD Single : A 33 ASN : amide:sc= -0.037 K(o=-0.037,f=-1.8) USER MOD Single : A 37 MET CE :methyl -155:sc= -0.355 (180deg=-1.28!) USER MOD Single : A 39 LYS NZ :NH3+ 175:sc= 0.648 (180deg=0.634) USER MOD Single : A 40 ASN : amide:sc= -0.0798 K(o=-0.08,f=-1.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -3.681 10.410 -5.401 1.00 0.00 N ATOM 80 CA LEU A 7 -2.592 9.799 -4.651 1.00 0.00 C ATOM 81 C LEU A 7 -3.193 8.751 -3.727 1.00 0.00 C ATOM 82 O LEU A 7 -2.741 7.615 -3.665 1.00 0.00 O ATOM 83 CB LEU A 7 -1.824 10.864 -3.851 1.00 0.00 C ATOM 84 CG LEU A 7 -0.407 10.474 -3.412 1.00 0.00 C ATOM 85 CD1 LEU A 7 -0.454 9.393 -2.353 1.00 0.00 C ATOM 86 CD2 LEU A 7 0.421 10.019 -4.608 1.00 0.00 C ATOM 0 HA LEU A 7 -1.880 9.330 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.761 11.770 -4.454 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.404 11.113 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 7 0.071 11.354 -2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.561 9.131 -2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.004 9.757 -1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.953 8.511 -2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.423 9.747 -4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.054 9.155 -5.072 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.488 10.829 -5.334 1.00 0.00 H new ATOM 98 N SER A 8 -4.245 9.152 -3.042 1.00 0.00 N ATOM 99 CA SER A 8 -5.001 8.260 -2.183 1.00 0.00 C ATOM 100 C SER A 8 -5.636 7.139 -3.013 1.00 0.00 C ATOM 101 O SER A 8 -5.685 5.983 -2.591 1.00 0.00 O ATOM 102 CB SER A 8 -6.059 9.093 -1.458 1.00 0.00 C ATOM 103 OG SER A 8 -6.817 8.325 -0.533 1.00 0.00 O ATOM 0 H SER A 8 -4.601 10.107 -3.065 1.00 0.00 H new ATOM 0 HA SER A 8 -4.350 7.784 -1.449 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.572 9.914 -0.931 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.731 9.539 -2.191 1.00 0.00 H new ATOM 0 HG SER A 8 -7.478 8.900 -0.094 1.00 0.00 H new ATOM 109 N SER A 9 -6.101 7.501 -4.201 1.00 0.00 N ATOM 110 CA SER A 9 -6.628 6.551 -5.171 1.00 0.00 C ATOM 111 C SER A 9 -5.545 5.596 -5.666 1.00 0.00 C ATOM 112 O SER A 9 -5.837 4.468 -6.060 1.00 0.00 O ATOM 113 CB SER A 9 -7.267 7.303 -6.342 1.00 0.00 C ATOM 114 OG SER A 9 -8.455 7.955 -5.929 1.00 0.00 O ATOM 0 H SER A 9 -6.123 8.469 -4.521 1.00 0.00 H new ATOM 0 HA SER A 9 -7.390 5.948 -4.678 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.563 8.035 -6.738 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.491 6.606 -7.150 1.00 0.00 H new ATOM 0 HG SER A 9 -8.944 7.379 -5.305 1.00 0.00 H new ATOM 120 N GLU A 10 -4.301 6.051 -5.660 1.00 0.00 N ATOM 121 CA GLU A 10 -3.195 5.246 -6.113 1.00 0.00 C ATOM 122 C GLU A 10 -2.998 4.071 -5.153 1.00 0.00 C ATOM 123 O GLU A 10 -2.813 2.932 -5.584 1.00 0.00 O ATOM 124 CB GLU A 10 -1.965 6.146 -6.234 1.00 0.00 C ATOM 125 CG GLU A 10 -0.696 5.532 -5.726 1.00 0.00 C ATOM 126 CD GLU A 10 -0.245 4.343 -6.552 1.00 0.00 C ATOM 127 OE1 GLU A 10 -0.378 4.385 -7.802 1.00 0.00 O ATOM 128 OE2 GLU A 10 0.232 3.360 -5.963 1.00 0.00 O ATOM 0 H GLU A 10 -4.039 6.984 -5.342 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.384 4.814 -7.096 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.830 6.417 -7.281 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.151 7.070 -5.687 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.091 6.286 -5.724 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.839 5.217 -4.692 1.00 0.00 H new ATOM 135 N ILE A 11 -3.084 4.352 -3.854 1.00 0.00 N ATOM 136 CA ILE A 11 -3.138 3.305 -2.841 1.00 0.00 C ATOM 137 C ILE A 11 -4.239 2.301 -3.168 1.00 0.00 C ATOM 138 O ILE A 11 -4.044 1.092 -3.069 1.00 0.00 O ATOM 139 CB ILE A 11 -3.387 3.898 -1.429 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.092 4.473 -0.866 1.00 0.00 C ATOM 141 CG2 ILE A 11 -3.978 2.862 -0.486 1.00 0.00 C ATOM 142 CD1 ILE A 11 -1.823 5.902 -1.274 1.00 0.00 C ATOM 0 H ILE A 11 -3.118 5.300 -3.479 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.172 2.800 -2.842 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.116 4.703 -1.522 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.125 4.417 0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.259 3.850 -1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.139 3.312 0.494 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.929 2.508 -0.884 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.290 2.022 -0.391 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.884 6.236 -0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.755 5.964 -2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.635 6.539 -0.924 1.00 0.00 H new ATOM 154 N GLU A 12 -5.384 2.818 -3.582 1.00 0.00 N ATOM 155 CA GLU A 12 -6.524 1.987 -3.935 1.00 0.00 C ATOM 156 C GLU A 12 -6.213 1.097 -5.147 1.00 0.00 C ATOM 157 O GLU A 12 -6.835 0.051 -5.332 1.00 0.00 O ATOM 158 CB GLU A 12 -7.751 2.858 -4.208 1.00 0.00 C ATOM 159 CG GLU A 12 -8.092 3.793 -3.058 1.00 0.00 C ATOM 160 CD GLU A 12 -9.375 4.560 -3.285 1.00 0.00 C ATOM 161 OE1 GLU A 12 -9.339 5.616 -3.953 1.00 0.00 O ATOM 162 OE2 GLU A 12 -10.427 4.115 -2.785 1.00 0.00 O ATOM 0 H GLU A 12 -5.550 3.819 -3.683 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.739 1.333 -3.090 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.576 3.448 -5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.607 2.214 -4.410 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.179 3.214 -2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.273 4.498 -2.915 1.00 0.00 H new ATOM 169 N ASN A 13 -5.256 1.511 -5.970 1.00 0.00 N ATOM 170 CA ASN A 13 -4.909 0.744 -7.160 1.00 0.00 C ATOM 171 C ASN A 13 -4.201 -0.557 -6.790 1.00 0.00 C ATOM 172 O ASN A 13 -4.607 -1.628 -7.240 1.00 0.00 O ATOM 173 CB ASN A 13 -4.045 1.555 -8.119 1.00 0.00 C ATOM 174 CG ASN A 13 -3.796 0.820 -9.426 1.00 0.00 C ATOM 175 OD1 ASN A 13 -4.663 0.099 -9.926 1.00 0.00 O ATOM 176 ND2 ASN A 13 -2.601 0.967 -9.971 1.00 0.00 N ATOM 0 H ASN A 13 -4.712 2.364 -5.837 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.843 0.501 -7.666 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.531 2.508 -8.327 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.091 1.781 -7.643 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.370 0.475 -10.834 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.910 1.572 -9.528 1.00 0.00 H new ATOM 183 N LEU A 14 -3.160 -0.498 -5.949 1.00 0.00 N ATOM 184 CA LEU A 14 -2.517 -1.742 -5.530 1.00 0.00 C ATOM 185 C LEU A 14 -3.428 -2.489 -4.557 1.00 0.00 C ATOM 186 O LEU A 14 -3.341 -3.706 -4.404 1.00 0.00 O ATOM 187 CB LEU A 14 -1.069 -1.600 -4.975 1.00 0.00 C ATOM 188 CG LEU A 14 -0.778 -0.601 -3.852 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.881 0.815 -4.366 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.685 -0.827 -2.662 1.00 0.00 C ATOM 0 H LEU A 14 -2.762 0.358 -5.562 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.380 -2.326 -6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.758 -2.584 -4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.423 -1.342 -5.814 1.00 0.00 H new ATOM 0 HG LEU A 14 0.244 -0.763 -3.509 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.671 1.513 -3.555 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.159 0.964 -5.169 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.887 0.992 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.451 -0.101 -1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.724 -0.708 -2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.534 -1.835 -2.275 1.00 0.00 H new ATOM 202 N MET A 15 -4.302 -1.729 -3.908 1.00 0.00 N ATOM 203 CA MET A 15 -5.319 -2.269 -3.016 1.00 0.00 C ATOM 204 C MET A 15 -6.206 -3.274 -3.741 1.00 0.00 C ATOM 205 O MET A 15 -6.651 -4.262 -3.159 1.00 0.00 O ATOM 206 CB MET A 15 -6.170 -1.120 -2.497 1.00 0.00 C ATOM 207 CG MET A 15 -5.943 -0.776 -1.043 1.00 0.00 C ATOM 208 SD MET A 15 -6.506 -2.087 0.058 1.00 0.00 S ATOM 209 CE MET A 15 -6.512 -1.225 1.623 1.00 0.00 C ATOM 0 H MET A 15 -4.324 -0.712 -3.987 1.00 0.00 H new ATOM 0 HA MET A 15 -4.829 -2.785 -2.190 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.970 -0.235 -3.102 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.221 -1.371 -2.637 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.882 -0.593 -0.875 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.468 0.149 -0.803 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.683 -1.937 2.430 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.551 -0.733 1.771 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.306 -0.478 1.624 1.00 0.00 H new ATOM 219 N SER A 16 -6.444 -3.017 -5.022 1.00 0.00 N ATOM 220 CA SER A 16 -7.285 -3.877 -5.840 1.00 0.00 C ATOM 221 C SER A 16 -6.627 -5.241 -6.045 1.00 0.00 C ATOM 222 O SER A 16 -7.274 -6.188 -6.491 1.00 0.00 O ATOM 223 CB SER A 16 -7.562 -3.205 -7.189 1.00 0.00 C ATOM 224 OG SER A 16 -8.468 -3.962 -7.979 1.00 0.00 O ATOM 0 H SER A 16 -6.062 -2.212 -5.518 1.00 0.00 H new ATOM 0 HA SER A 16 -8.232 -4.034 -5.323 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.971 -2.208 -7.022 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.625 -3.078 -7.731 1.00 0.00 H new ATOM 0 HG SER A 16 -8.322 -4.918 -7.818 1.00 0.00 H new ATOM 230 N GLN A 17 -5.343 -5.346 -5.710 1.00 0.00 N ATOM 231 CA GLN A 17 -4.626 -6.605 -5.845 1.00 0.00 C ATOM 232 C GLN A 17 -4.827 -7.473 -4.609 1.00 0.00 C ATOM 233 O GLN A 17 -4.492 -8.658 -4.609 1.00 0.00 O ATOM 234 CB GLN A 17 -3.137 -6.356 -6.075 1.00 0.00 C ATOM 235 CG GLN A 17 -2.844 -5.523 -7.308 1.00 0.00 C ATOM 236 CD GLN A 17 -1.370 -5.282 -7.499 1.00 0.00 C ATOM 237 OE1 GLN A 17 -0.874 -4.214 -6.906 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -0.685 -6.051 -8.166 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.782 -4.576 -5.345 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.028 -7.132 -6.710 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.722 -5.854 -5.201 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.626 -7.315 -6.165 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.244 -6.027 -8.188 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.359 -4.566 -7.227 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.114 -6.865 -8.606 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.313 -5.876 -8.280 1.00 0.00 H new ATOM 247 N GLY A 18 -5.372 -6.874 -3.557 1.00 0.00 N ATOM 248 CA GLY A 18 -5.611 -7.603 -2.331 1.00 0.00 C ATOM 249 C GLY A 18 -4.696 -7.164 -1.212 1.00 0.00 C ATOM 250 O GLY A 18 -4.808 -7.642 -0.085 1.00 0.00 O ATOM 0 H GLY A 18 -5.653 -5.894 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.648 -7.463 -2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.473 -8.669 -2.513 1.00 0.00 H new ATOM 254 N TYR A 19 -3.784 -6.254 -1.533 1.00 0.00 N ATOM 255 CA TYR A 19 -2.763 -5.812 -0.590 1.00 0.00 C ATOM 256 C TYR A 19 -3.364 -5.226 0.692 1.00 0.00 C ATOM 257 O TYR A 19 -4.510 -4.773 0.717 1.00 0.00 O ATOM 258 CB TYR A 19 -1.851 -4.783 -1.254 1.00 0.00 C ATOM 259 CG TYR A 19 -0.762 -5.386 -2.117 1.00 0.00 C ATOM 260 CD1 TYR A 19 0.162 -6.277 -1.580 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.641 -5.050 -3.459 1.00 0.00 C ATOM 262 CE1 TYR A 19 1.172 -6.812 -2.356 1.00 0.00 C ATOM 263 CE2 TYR A 19 0.364 -5.585 -4.241 1.00 0.00 C ATOM 264 CZ TYR A 19 1.268 -6.465 -3.686 1.00 0.00 C ATOM 265 OH TYR A 19 2.271 -6.990 -4.465 1.00 0.00 O ATOM 0 H TYR A 19 -3.731 -5.804 -2.447 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.185 -6.691 -0.304 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.458 -4.117 -1.867 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.389 -4.170 -0.480 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.088 -6.555 -0.539 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.345 -4.359 -3.899 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.883 -7.499 -1.922 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.441 -5.315 -5.284 1.00 0.00 H new ATOM 0 HH TYR A 19 2.192 -6.642 -5.378 1.00 0.00 H new ATOM 275 N SER A 20 -2.567 -5.225 1.752 1.00 0.00 N ATOM 276 CA SER A 20 -3.022 -4.793 3.066 1.00 0.00 C ATOM 277 C SER A 20 -2.675 -3.341 3.329 1.00 0.00 C ATOM 278 O SER A 20 -1.546 -2.913 3.108 1.00 0.00 O ATOM 279 CB SER A 20 -2.390 -5.650 4.145 1.00 0.00 C ATOM 280 OG SER A 20 -1.090 -6.072 3.756 1.00 0.00 O ATOM 0 H SER A 20 -1.592 -5.522 1.726 1.00 0.00 H new ATOM 0 HA SER A 20 -4.106 -4.901 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.331 -5.086 5.076 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.017 -6.520 4.339 1.00 0.00 H new ATOM 0 HG SER A 20 -0.424 -5.678 4.358 1.00 0.00 H new ATOM 286 N TYR A 21 -3.648 -2.613 3.861 1.00 0.00 N ATOM 287 CA TYR A 21 -3.500 -1.181 4.114 1.00 0.00 C ATOM 288 C TYR A 21 -2.462 -0.920 5.193 1.00 0.00 C ATOM 289 O TYR A 21 -1.840 0.141 5.220 1.00 0.00 O ATOM 290 CB TYR A 21 -4.834 -0.555 4.531 1.00 0.00 C ATOM 291 CG TYR A 21 -5.436 -1.138 5.794 1.00 0.00 C ATOM 292 CD1 TYR A 21 -6.227 -2.281 5.760 1.00 0.00 C ATOM 293 CD2 TYR A 21 -5.213 -0.535 7.026 1.00 0.00 C ATOM 294 CE1 TYR A 21 -6.774 -2.804 6.916 1.00 0.00 C ATOM 295 CE2 TYR A 21 -5.754 -1.053 8.183 1.00 0.00 C ATOM 296 CZ TYR A 21 -6.534 -2.185 8.124 1.00 0.00 C ATOM 297 OH TYR A 21 -7.076 -2.698 9.279 1.00 0.00 O ATOM 0 H TYR A 21 -4.556 -2.992 4.128 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.167 -0.722 3.183 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.689 0.516 4.674 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.547 -0.674 3.715 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.417 -2.768 4.815 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.605 0.356 7.078 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.386 -3.693 6.873 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.567 -0.572 9.132 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.808 -2.143 10.041 1.00 0.00 H new ATOM 307 N GLN A 22 -2.284 -1.891 6.077 1.00 0.00 N ATOM 308 CA GLN A 22 -1.299 -1.772 7.146 1.00 0.00 C ATOM 309 C GLN A 22 0.096 -1.669 6.556 1.00 0.00 C ATOM 310 O GLN A 22 0.901 -0.823 6.943 1.00 0.00 O ATOM 311 CB GLN A 22 -1.382 -2.969 8.094 1.00 0.00 C ATOM 312 CG GLN A 22 -1.334 -4.318 7.393 1.00 0.00 C ATOM 313 CD GLN A 22 -1.206 -5.480 8.358 1.00 0.00 C ATOM 314 OE1 GLN A 22 -1.696 -5.423 9.485 1.00 0.00 O ATOM 315 NE2 GLN A 22 -0.517 -6.526 7.935 1.00 0.00 N ATOM 0 H GLN A 22 -2.806 -2.767 6.077 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.514 -0.868 7.715 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.560 -2.912 8.807 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.306 -2.902 8.667 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.238 -4.445 6.798 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.492 -4.332 6.701 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.127 -6.533 6.992 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.375 -7.326 8.551 1.00 0.00 H new ATOM 324 N ASP A 23 0.360 -2.537 5.602 1.00 0.00 N ATOM 325 CA ASP A 23 1.640 -2.571 4.927 1.00 0.00 C ATOM 326 C ASP A 23 1.698 -1.506 3.841 1.00 0.00 C ATOM 327 O ASP A 23 2.766 -1.001 3.516 1.00 0.00 O ATOM 328 CB ASP A 23 1.880 -3.950 4.325 1.00 0.00 C ATOM 329 CG ASP A 23 1.903 -5.048 5.369 1.00 0.00 C ATOM 330 OD1 ASP A 23 2.944 -5.217 6.034 1.00 0.00 O ATOM 331 OD2 ASP A 23 0.874 -5.743 5.530 1.00 0.00 O ATOM 0 H ASP A 23 -0.305 -3.237 5.273 1.00 0.00 H new ATOM 0 HA ASP A 23 2.423 -2.364 5.657 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.099 -4.164 3.595 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.827 -3.947 3.786 1.00 0.00 H new ATOM 336 N ILE A 24 0.543 -1.176 3.279 1.00 0.00 N ATOM 337 CA ILE A 24 0.435 -0.080 2.324 1.00 0.00 C ATOM 338 C ILE A 24 0.929 1.215 2.953 1.00 0.00 C ATOM 339 O ILE A 24 1.742 1.931 2.368 1.00 0.00 O ATOM 340 CB ILE A 24 -1.026 0.092 1.844 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.374 -0.981 0.811 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.271 1.490 1.280 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.853 -1.072 0.511 1.00 0.00 C ATOM 0 H ILE A 24 -0.338 -1.655 3.469 1.00 0.00 H new ATOM 0 HA ILE A 24 1.056 -0.319 1.461 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.680 -0.029 2.708 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.836 -0.772 -0.114 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.024 -1.948 1.172 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.307 1.574 0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.073 2.234 2.052 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.608 1.662 0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.027 -1.853 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.396 -1.312 1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.204 -0.117 0.120 1.00 0.00 H new ATOM 355 N GLN A 25 0.448 1.497 4.156 1.00 0.00 N ATOM 356 CA GLN A 25 0.897 2.669 4.886 1.00 0.00 C ATOM 357 C GLN A 25 2.385 2.541 5.185 1.00 0.00 C ATOM 358 O GLN A 25 3.137 3.506 5.079 1.00 0.00 O ATOM 359 CB GLN A 25 0.118 2.837 6.185 1.00 0.00 C ATOM 360 CG GLN A 25 0.407 4.161 6.866 1.00 0.00 C ATOM 361 CD GLN A 25 -0.212 4.266 8.243 1.00 0.00 C ATOM 362 OE1 GLN A 25 -0.365 3.269 8.948 1.00 0.00 O ATOM 363 NE2 GLN A 25 -0.573 5.475 8.636 1.00 0.00 N ATOM 0 H GLN A 25 -0.249 0.933 4.643 1.00 0.00 H new ATOM 0 HA GLN A 25 0.720 3.551 4.270 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.950 2.764 5.977 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.367 2.021 6.863 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.486 4.293 6.948 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.033 4.973 6.243 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.429 6.276 8.021 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.996 5.608 9.555 1.00 0.00 H new ATOM 372 N LYS A 26 2.791 1.323 5.536 1.00 0.00 N ATOM 373 CA LYS A 26 4.194 0.999 5.783 1.00 0.00 C ATOM 374 C LYS A 26 5.042 1.403 4.585 1.00 0.00 C ATOM 375 O LYS A 26 6.089 2.031 4.718 1.00 0.00 O ATOM 376 CB LYS A 26 4.329 -0.507 6.006 1.00 0.00 C ATOM 377 CG LYS A 26 5.608 -0.937 6.679 1.00 0.00 C ATOM 378 CD LYS A 26 5.629 -2.440 6.841 1.00 0.00 C ATOM 379 CE LYS A 26 4.593 -2.917 7.849 1.00 0.00 C ATOM 380 NZ LYS A 26 4.593 -4.397 7.981 1.00 0.00 N ATOM 0 H LYS A 26 2.157 0.533 5.657 1.00 0.00 H new ATOM 0 HA LYS A 26 4.537 1.541 6.664 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.487 -0.847 6.608 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.256 -1.010 5.042 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.465 -0.615 6.088 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.695 -0.457 7.654 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.441 -2.912 5.876 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.621 -2.757 7.163 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.796 -2.465 8.820 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.603 -2.579 7.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.539 -4.656 8.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.772 -4.790 7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.468 -4.782 7.571 1.00 0.00 H new ATOM 394 N ALA A 27 4.571 1.029 3.412 1.00 0.00 N ATOM 395 CA ALA A 27 5.232 1.372 2.170 1.00 0.00 C ATOM 396 C ALA A 27 5.330 2.876 1.994 1.00 0.00 C ATOM 397 O ALA A 27 6.357 3.390 1.577 1.00 0.00 O ATOM 398 CB ALA A 27 4.485 0.766 1.000 1.00 0.00 C ATOM 0 H ALA A 27 3.720 0.479 3.294 1.00 0.00 H new ATOM 0 HA ALA A 27 6.243 0.967 2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.990 1.029 0.070 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.462 -0.319 1.106 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.465 1.151 0.981 1.00 0.00 H new ATOM 404 N LEU A 28 4.261 3.582 2.328 1.00 0.00 N ATOM 405 CA LEU A 28 4.217 5.025 2.163 1.00 0.00 C ATOM 406 C LEU A 28 5.226 5.728 3.063 1.00 0.00 C ATOM 407 O LEU A 28 5.813 6.730 2.670 1.00 0.00 O ATOM 408 CB LEU A 28 2.821 5.544 2.475 1.00 0.00 C ATOM 409 CG LEU A 28 1.724 5.040 1.539 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.367 5.217 2.189 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.781 5.772 0.207 1.00 0.00 C ATOM 0 H LEU A 28 3.410 3.176 2.716 1.00 0.00 H new ATOM 0 HA LEU A 28 4.474 5.242 1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.564 5.263 3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.837 6.633 2.439 1.00 0.00 H new ATOM 0 HG LEU A 28 1.884 3.979 1.349 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.409 4.855 1.515 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.333 4.650 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.200 6.273 2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.992 5.400 -0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.641 6.840 0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.751 5.601 -0.261 1.00 0.00 H new ATOM 423 N VAL A 29 5.422 5.208 4.269 1.00 0.00 N ATOM 424 CA VAL A 29 6.333 5.841 5.221 1.00 0.00 C ATOM 425 C VAL A 29 7.784 5.758 4.738 1.00 0.00 C ATOM 426 O VAL A 29 8.595 6.639 5.031 1.00 0.00 O ATOM 427 CB VAL A 29 6.203 5.268 6.659 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.742 5.185 7.070 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.876 3.911 6.805 1.00 0.00 C ATOM 0 H VAL A 29 4.969 4.360 4.610 1.00 0.00 H new ATOM 0 HA VAL A 29 6.038 6.889 5.271 1.00 0.00 H new ATOM 0 HB VAL A 29 6.722 5.957 7.326 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.671 4.781 8.080 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.300 6.181 7.045 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.206 4.533 6.380 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.757 3.554 7.828 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.417 3.201 6.117 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.937 4.005 6.575 1.00 0.00 H new ATOM 439 N ILE A 30 8.113 4.702 3.995 1.00 0.00 N ATOM 440 CA ILE A 30 9.429 4.595 3.385 1.00 0.00 C ATOM 441 C ILE A 30 9.425 5.301 2.036 1.00 0.00 C ATOM 442 O ILE A 30 10.416 5.902 1.629 1.00 0.00 O ATOM 443 CB ILE A 30 9.902 3.106 3.273 1.00 0.00 C ATOM 444 CG1 ILE A 30 11.005 2.914 2.214 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.733 2.163 3.018 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.497 2.728 0.800 1.00 0.00 C ATOM 0 H ILE A 30 7.490 3.917 3.805 1.00 0.00 H new ATOM 0 HA ILE A 30 10.155 5.090 4.030 1.00 0.00 H new ATOM 0 HB ILE A 30 10.338 2.851 4.239 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.667 3.780 2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.605 2.046 2.487 1.00 0.00 H new ATOM 0 HG21 ILE A 30 9.100 1.139 2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.021 2.236 3.840 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.241 2.438 2.085 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.342 2.600 0.124 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.860 1.845 0.755 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.923 3.605 0.501 1.00 0.00 H new ATOM 458 N ALA A 31 8.283 5.258 1.370 1.00 0.00 N ATOM 459 CA ALA A 31 8.140 5.835 0.048 1.00 0.00 C ATOM 460 C ALA A 31 7.869 7.330 0.085 1.00 0.00 C ATOM 461 O ALA A 31 7.676 7.938 -0.961 1.00 0.00 O ATOM 462 CB ALA A 31 7.018 5.140 -0.705 1.00 0.00 C ATOM 0 H ALA A 31 7.433 4.824 1.731 1.00 0.00 H new ATOM 0 HA ALA A 31 9.091 5.686 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.918 5.580 -1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.247 4.079 -0.801 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.083 5.262 -0.158 1.00 0.00 H new ATOM 468 N GLN A 32 7.888 7.915 1.285 1.00 0.00 N ATOM 469 CA GLN A 32 7.481 9.311 1.507 1.00 0.00 C ATOM 470 C GLN A 32 6.209 9.640 0.713 1.00 0.00 C ATOM 471 O GLN A 32 6.087 10.701 0.101 1.00 0.00 O ATOM 472 CB GLN A 32 8.619 10.325 1.225 1.00 0.00 C ATOM 473 CG GLN A 32 9.160 10.373 -0.206 1.00 0.00 C ATOM 474 CD GLN A 32 10.472 9.623 -0.380 1.00 0.00 C ATOM 475 OE1 GLN A 32 10.406 8.390 -0.863 1.00 0.00 O flip ATOM 476 NE2 GLN A 32 11.544 10.170 -0.124 1.00 0.00 N flip ATOM 0 H GLN A 32 8.186 7.436 2.134 1.00 0.00 H new ATOM 0 HA GLN A 32 7.253 9.412 2.568 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.260 11.320 1.486 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.449 10.100 1.895 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.416 9.951 -0.882 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.303 11.413 -0.498 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.556 11.120 0.247 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.421 9.673 -0.282 1.00 0.00 H new ATOM 485 N ASN A 33 5.264 8.697 0.769 1.00 0.00 N ATOM 486 CA ASN A 33 4.016 8.744 0.004 1.00 0.00 C ATOM 487 C ASN A 33 4.277 8.828 -1.500 1.00 0.00 C ATOM 488 O ASN A 33 3.716 9.680 -2.190 1.00 0.00 O ATOM 489 CB ASN A 33 3.111 9.908 0.433 1.00 0.00 C ATOM 490 CG ASN A 33 2.497 9.710 1.805 1.00 0.00 C ATOM 491 OD1 ASN A 33 3.102 9.114 2.697 1.00 0.00 O ATOM 492 ND2 ASN A 33 1.277 10.192 1.977 1.00 0.00 N ATOM 0 H ASN A 33 5.346 7.867 1.356 1.00 0.00 H new ATOM 0 HA ASN A 33 3.498 7.810 0.222 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.691 10.831 0.431 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.314 10.030 -0.301 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.804 10.076 2.873 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.809 10.680 1.213 1.00 0.00 H new ATOM 499 N ASN A 34 5.142 7.956 -2.003 1.00 0.00 N ATOM 500 CA ASN A 34 5.366 7.855 -3.441 1.00 0.00 C ATOM 501 C ASN A 34 4.314 6.971 -4.063 1.00 0.00 C ATOM 502 O ASN A 34 3.648 6.207 -3.369 1.00 0.00 O ATOM 503 CB ASN A 34 6.741 7.276 -3.780 1.00 0.00 C ATOM 504 CG ASN A 34 7.715 8.314 -4.296 1.00 0.00 C ATOM 505 OD1 ASN A 34 7.794 8.558 -5.498 1.00 0.00 O ATOM 506 ND2 ASN A 34 8.460 8.921 -3.395 1.00 0.00 N ATOM 0 H ASN A 34 5.698 7.311 -1.441 1.00 0.00 H new ATOM 0 HA ASN A 34 5.312 8.868 -3.839 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.159 6.805 -2.890 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.624 6.493 -4.529 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.137 9.626 -3.685 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.359 8.686 -2.408 1.00 0.00 H new ATOM 513 N ILE A 35 4.188 7.052 -5.367 1.00 0.00 N ATOM 514 CA ILE A 35 3.271 6.212 -6.082 1.00 0.00 C ATOM 515 C ILE A 35 3.882 4.824 -6.241 1.00 0.00 C ATOM 516 O ILE A 35 3.414 3.843 -5.663 1.00 0.00 O ATOM 517 CB ILE A 35 2.949 6.851 -7.456 1.00 0.00 C ATOM 518 CG1 ILE A 35 2.308 5.847 -8.405 1.00 0.00 C ATOM 519 CG2 ILE A 35 4.200 7.468 -8.076 1.00 0.00 C ATOM 520 CD1 ILE A 35 1.844 6.483 -9.683 1.00 0.00 C ATOM 0 H ILE A 35 4.716 7.698 -5.953 1.00 0.00 H new ATOM 0 HA ILE A 35 2.337 6.113 -5.529 1.00 0.00 H new ATOM 0 HB ILE A 35 2.225 7.648 -7.286 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.025 5.059 -8.634 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.461 5.373 -7.910 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.948 7.910 -9.040 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.591 8.240 -7.414 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.955 6.695 -8.218 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.395 5.725 -10.325 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.106 7.253 -9.459 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.694 6.934 -10.195 1.00 0.00 H new ATOM 532 N GLU A 36 4.977 4.772 -6.973 1.00 0.00 N ATOM 533 CA GLU A 36 5.623 3.523 -7.312 1.00 0.00 C ATOM 534 C GLU A 36 6.413 2.941 -6.137 1.00 0.00 C ATOM 535 O GLU A 36 6.418 1.735 -5.933 1.00 0.00 O ATOM 536 CB GLU A 36 6.515 3.744 -8.528 1.00 0.00 C ATOM 537 CG GLU A 36 7.607 4.779 -8.321 1.00 0.00 C ATOM 538 CD GLU A 36 8.349 5.087 -9.603 1.00 0.00 C ATOM 539 OE1 GLU A 36 7.689 5.444 -10.602 1.00 0.00 O ATOM 540 OE2 GLU A 36 9.590 4.954 -9.626 1.00 0.00 O ATOM 0 H GLU A 36 5.444 5.597 -7.349 1.00 0.00 H new ATOM 0 HA GLU A 36 4.856 2.787 -7.551 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.977 2.796 -8.803 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.894 4.052 -9.369 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.167 5.696 -7.928 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.312 4.417 -7.573 1.00 0.00 H new ATOM 547 N MET A 37 7.049 3.798 -5.342 1.00 0.00 N ATOM 548 CA MET A 37 7.903 3.326 -4.249 1.00 0.00 C ATOM 549 C MET A 37 7.089 2.563 -3.200 1.00 0.00 C ATOM 550 O MET A 37 7.594 1.646 -2.560 1.00 0.00 O ATOM 551 CB MET A 37 8.691 4.496 -3.623 1.00 0.00 C ATOM 552 CG MET A 37 9.629 4.081 -2.499 1.00 0.00 C ATOM 553 SD MET A 37 10.805 5.380 -2.068 1.00 0.00 S ATOM 554 CE MET A 37 11.690 5.562 -3.617 1.00 0.00 C ATOM 0 H MET A 37 6.992 4.813 -5.430 1.00 0.00 H new ATOM 0 HA MET A 37 8.629 2.626 -4.663 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.271 4.988 -4.403 1.00 0.00 H new ATOM 0 HB3 MET A 37 7.984 5.232 -3.239 1.00 0.00 H new ATOM 0 HG2 MET A 37 9.043 3.819 -1.618 1.00 0.00 H new ATOM 0 HG3 MET A 37 10.174 3.185 -2.797 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.685 5.962 -3.423 1.00 0.00 H new ATOM 0 HE2 MET A 37 11.778 4.590 -4.102 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.145 6.245 -4.269 1.00 0.00 H new ATOM 564 N ALA A 38 5.823 2.925 -3.054 1.00 0.00 N ATOM 565 CA ALA A 38 4.942 2.251 -2.108 1.00 0.00 C ATOM 566 C ALA A 38 4.465 0.899 -2.634 1.00 0.00 C ATOM 567 O ALA A 38 4.613 -0.124 -1.964 1.00 0.00 O ATOM 568 CB ALA A 38 3.758 3.137 -1.809 1.00 0.00 C ATOM 0 H ALA A 38 5.382 3.681 -3.578 1.00 0.00 H new ATOM 0 HA ALA A 38 5.508 2.063 -1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.098 2.635 -1.102 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.106 4.076 -1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.214 3.341 -2.731 1.00 0.00 H new ATOM 574 N LYS A 39 3.908 0.897 -3.840 1.00 0.00 N ATOM 575 CA LYS A 39 3.438 -0.339 -4.472 1.00 0.00 C ATOM 576 C LYS A 39 4.591 -1.326 -4.648 1.00 0.00 C ATOM 577 O LYS A 39 4.398 -2.542 -4.609 1.00 0.00 O ATOM 578 CB LYS A 39 2.785 -0.039 -5.824 1.00 0.00 C ATOM 579 CG LYS A 39 3.682 0.759 -6.739 1.00 0.00 C ATOM 580 CD LYS A 39 3.048 1.084 -8.078 1.00 0.00 C ATOM 581 CE LYS A 39 2.014 2.175 -7.920 1.00 0.00 C ATOM 582 NZ LYS A 39 1.476 2.655 -9.216 1.00 0.00 N ATOM 0 H LYS A 39 3.769 1.736 -4.403 1.00 0.00 H new ATOM 0 HA LYS A 39 2.691 -0.792 -3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.519 -0.977 -6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.858 0.510 -5.661 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.959 1.689 -6.242 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.603 0.201 -6.908 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.816 1.401 -8.784 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.583 0.190 -8.494 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.193 1.804 -7.307 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.458 3.014 -7.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.713 3.340 -9.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.236 3.113 -9.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.102 1.849 -9.756 1.00 0.00 H new ATOM 596 N ASN A 40 5.793 -0.788 -4.819 1.00 0.00 N ATOM 597 CA ASN A 40 6.985 -1.614 -4.995 1.00 0.00 C ATOM 598 C ASN A 40 7.418 -2.226 -3.672 1.00 0.00 C ATOM 599 O ASN A 40 7.865 -3.369 -3.627 1.00 0.00 O ATOM 600 CB ASN A 40 8.125 -0.790 -5.597 1.00 0.00 C ATOM 601 CG ASN A 40 8.013 -0.662 -7.106 1.00 0.00 C ATOM 602 OD1 ASN A 40 7.510 -1.559 -7.784 1.00 0.00 O ATOM 603 ND2 ASN A 40 8.476 0.457 -7.642 1.00 0.00 N ATOM 0 H ASN A 40 5.970 0.216 -4.840 1.00 0.00 H new ATOM 0 HA ASN A 40 6.738 -2.423 -5.683 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.126 0.204 -5.150 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.078 -1.255 -5.344 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.423 0.599 -8.651 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.886 1.176 -7.046 1.00 0.00 H new ATOM 610 N ILE A 41 7.273 -1.467 -2.592 1.00 0.00 N ATOM 611 CA ILE A 41 7.598 -1.974 -1.270 1.00 0.00 C ATOM 612 C ILE A 41 6.650 -3.086 -0.865 1.00 0.00 C ATOM 613 O ILE A 41 7.078 -4.059 -0.260 1.00 0.00 O ATOM 614 CB ILE A 41 7.623 -0.855 -0.205 1.00 0.00 C ATOM 615 CG1 ILE A 41 8.924 -0.076 -0.335 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.486 -1.410 1.211 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.159 -0.925 -0.086 1.00 0.00 C ATOM 0 H ILE A 41 6.935 -0.505 -2.608 1.00 0.00 H new ATOM 0 HA ILE A 41 8.606 -2.385 -1.326 1.00 0.00 H new ATOM 0 HB ILE A 41 6.770 -0.199 -0.379 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.983 0.355 -1.334 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.914 0.755 0.370 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.509 -0.589 1.927 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.541 -1.945 1.302 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.311 -2.093 1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.052 -0.309 -0.194 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.121 -1.335 0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.191 -1.741 -0.808 1.00 0.00 H new ATOM 629 N LEU A 42 5.370 -2.963 -1.200 1.00 0.00 N ATOM 630 CA LEU A 42 4.440 -4.054 -0.931 1.00 0.00 C ATOM 631 C LEU A 42 4.920 -5.307 -1.645 1.00 0.00 C ATOM 632 O LEU A 42 5.046 -6.356 -1.035 1.00 0.00 O ATOM 633 CB LEU A 42 2.999 -3.732 -1.352 1.00 0.00 C ATOM 634 CG LEU A 42 2.235 -2.729 -0.466 1.00 0.00 C ATOM 635 CD1 LEU A 42 0.988 -3.368 0.093 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.097 -2.225 0.674 1.00 0.00 C ATOM 0 H LEU A 42 4.961 -2.142 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 42 4.423 -4.209 0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.019 -3.343 -2.370 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.434 -4.664 -1.378 1.00 0.00 H new ATOM 0 HG LEU A 42 1.963 -1.880 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.458 -2.648 0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.342 -3.683 -0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.262 -4.236 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.526 -1.520 1.278 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.408 -3.066 1.294 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.978 -1.726 0.271 1.00 0.00 H new ATOM 648 N ARG A 43 5.238 -5.166 -2.926 1.00 0.00 N ATOM 649 CA ARG A 43 5.765 -6.269 -3.728 1.00 0.00 C ATOM 650 C ARG A 43 6.974 -6.908 -3.033 1.00 0.00 C ATOM 651 O ARG A 43 7.062 -8.132 -2.920 1.00 0.00 O ATOM 652 CB ARG A 43 6.140 -5.737 -5.124 1.00 0.00 C ATOM 653 CG ARG A 43 6.480 -6.806 -6.165 1.00 0.00 C ATOM 654 CD ARG A 43 7.919 -7.281 -6.075 1.00 0.00 C ATOM 655 NE ARG A 43 8.014 -8.631 -5.520 1.00 0.00 N ATOM 656 CZ ARG A 43 9.152 -9.302 -5.362 1.00 0.00 C ATOM 657 NH1 ARG A 43 10.307 -8.781 -5.753 1.00 0.00 N ATOM 658 NH2 ARG A 43 9.128 -10.506 -4.804 1.00 0.00 N ATOM 0 H ARG A 43 5.139 -4.290 -3.438 1.00 0.00 H new ATOM 0 HA ARG A 43 5.005 -7.043 -3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.311 -5.138 -5.501 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.995 -5.069 -5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.813 -7.658 -6.035 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.296 -6.406 -7.162 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.370 -7.264 -7.067 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.491 -6.592 -5.453 1.00 0.00 H new ATOM 0 HE ARG A 43 7.149 -9.089 -5.235 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.330 -7.855 -6.181 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.172 -9.306 -5.626 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.242 -10.910 -4.500 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.996 -11.028 -4.679 1.00 0.00 H new ATOM 672 N GLU A 44 7.879 -6.070 -2.546 1.00 0.00 N ATOM 673 CA GLU A 44 9.105 -6.530 -1.892 1.00 0.00 C ATOM 674 C GLU A 44 8.825 -7.156 -0.527 1.00 0.00 C ATOM 675 O GLU A 44 9.409 -8.176 -0.162 1.00 0.00 O ATOM 676 CB GLU A 44 10.072 -5.356 -1.713 1.00 0.00 C ATOM 677 CG GLU A 44 10.693 -4.872 -3.013 1.00 0.00 C ATOM 678 CD GLU A 44 11.894 -3.981 -2.780 1.00 0.00 C ATOM 679 OE1 GLU A 44 13.014 -4.516 -2.623 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.731 -2.743 -2.756 1.00 0.00 O ATOM 0 H GLU A 44 7.788 -5.055 -2.591 1.00 0.00 H new ATOM 0 HA GLU A 44 9.548 -7.293 -2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.541 -4.528 -1.244 1.00 0.00 H new ATOM 0 HB3 GLU A 44 10.867 -5.653 -1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.992 -5.732 -3.612 1.00 0.00 H new ATOM 0 HG3 GLU A 44 9.945 -4.327 -3.589 1.00 0.00 H new ATOM 687 N PHE A 45 7.929 -6.529 0.207 1.00 0.00 N ATOM 688 CA PHE A 45 7.680 -6.860 1.605 1.00 0.00 C ATOM 689 C PHE A 45 6.537 -7.859 1.774 1.00 0.00 C ATOM 690 O PHE A 45 6.744 -9.036 2.081 1.00 0.00 O ATOM 691 CB PHE A 45 7.332 -5.570 2.357 1.00 0.00 C ATOM 692 CG PHE A 45 8.514 -4.780 2.846 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.504 -4.362 1.972 1.00 0.00 C ATOM 694 CD2 PHE A 45 8.621 -4.443 4.185 1.00 0.00 C ATOM 695 CE1 PHE A 45 10.580 -3.627 2.425 1.00 0.00 C ATOM 696 CE2 PHE A 45 9.693 -3.705 4.644 1.00 0.00 C ATOM 697 CZ PHE A 45 10.673 -3.295 3.763 1.00 0.00 C ATOM 0 H PHE A 45 7.347 -5.770 -0.147 1.00 0.00 H new ATOM 0 HA PHE A 45 8.581 -7.324 2.006 1.00 0.00 H new ATOM 0 HB2 PHE A 45 6.736 -4.935 1.702 1.00 0.00 H new ATOM 0 HB3 PHE A 45 6.705 -5.824 3.212 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.433 -4.614 0.924 1.00 0.00 H new ATOM 0 HD2 PHE A 45 7.856 -4.761 4.878 1.00 0.00 H new ATOM 0 HE1 PHE A 45 11.348 -3.312 1.735 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.765 -3.449 5.691 1.00 0.00 H new ATOM 0 HZ PHE A 45 11.512 -2.715 4.119 1.00 0.00 H new ATOM 707 N VAL A 46 5.338 -7.362 1.560 1.00 0.00 N ATOM 708 CA VAL A 46 4.116 -8.062 1.895 1.00 0.00 C ATOM 709 C VAL A 46 3.530 -8.813 0.702 1.00 0.00 C ATOM 710 O VAL A 46 3.517 -8.328 -0.425 1.00 0.00 O ATOM 711 CB VAL A 46 3.094 -7.047 2.461 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.366 -5.666 1.893 1.00 0.00 C ATOM 713 CG2 VAL A 46 1.664 -7.456 2.160 1.00 0.00 C ATOM 0 H VAL A 46 5.182 -6.445 1.141 1.00 0.00 H new ATOM 0 HA VAL A 46 4.349 -8.815 2.648 1.00 0.00 H new ATOM 0 HB VAL A 46 3.213 -7.029 3.544 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.642 -4.958 2.296 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.373 -5.352 2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.278 -5.696 0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.979 -6.716 2.575 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.522 -7.517 1.081 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.462 -8.429 2.608 1.00 0.00 H new ATOM 723 N SER A 47 3.040 -10.007 0.959 1.00 0.00 N ATOM 724 CA SER A 47 2.459 -10.819 -0.083 1.00 0.00 C ATOM 725 C SER A 47 0.970 -11.016 0.162 1.00 0.00 C ATOM 726 O SER A 47 0.482 -10.848 1.281 1.00 0.00 O ATOM 727 CB SER A 47 3.174 -12.159 -0.160 1.00 0.00 C ATOM 728 OG SER A 47 4.580 -11.975 -0.258 1.00 0.00 O ATOM 0 H SER A 47 3.034 -10.436 1.884 1.00 0.00 H new ATOM 0 HA SER A 47 2.580 -10.306 -1.037 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.941 -12.752 0.724 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.815 -12.719 -1.023 1.00 0.00 H new ATOM 0 HG SER A 47 5.022 -12.849 -0.305 1.00 0.00 H new