USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 501 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 83 ASN :FLIP amide:sc= -0.326 F(o=-3.2!,f=-1.7) USER MOD Set 1.2: A 84 ASN : amide:sc= -1.34 K(o=-1.7,f=-5.5!) USER MOD Single : A 48 ASN : amide:sc=-0.00297 K(o=-0.003,f=-0.62) USER MOD Single : A 53 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 59 SER OG : rot 69:sc= 0.636 USER MOD Single : A 70 GLN : amide:sc=-0.000184 X(o=-0.00018,f=-0.00018) USER MOD Single : A 74 THR OG1 : rot 82:sc= 1.31 USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00219) USER MOD Single : A 82 THR OG1 : rot 74:sc= 1.19 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.0025) USER MOD Single : A 88 LYS NZ :NH3+ -103:sc= -0.0656 (180deg=-0.724) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 96 SER OG : rot 92:sc= 0.00548 USER MOD Single : A 99 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 104 GLN : amide:sc=-6.14e-05 K(o=-6.1e-05,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 117 N ILE A 46 -2.825 -12.006 -3.581 1.00 0.00 N ATOM 118 CA ILE A 46 -2.097 -10.748 -3.746 1.00 0.00 C ATOM 119 C ILE A 46 -0.825 -10.715 -2.893 1.00 0.00 C ATOM 120 O ILE A 46 0.127 -10.006 -3.221 1.00 0.00 O ATOM 121 CB ILE A 46 -2.975 -9.522 -3.403 1.00 0.00 C ATOM 122 CG1 ILE A 46 -3.551 -9.632 -1.987 1.00 0.00 C ATOM 123 CG2 ILE A 46 -4.094 -9.370 -4.426 1.00 0.00 C ATOM 124 CD1 ILE A 46 -3.885 -8.291 -1.369 1.00 0.00 C ATOM 0 HA ILE A 46 -1.819 -10.694 -4.799 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.345 -8.633 -3.439 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.452 -10.245 -2.016 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.833 -10.149 -1.350 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.704 -8.503 -4.172 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.664 -9.233 -5.418 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.716 -10.265 -4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -4.288 -8.442 -0.368 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.982 -7.683 -1.309 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.626 -7.781 -1.985 1.00 0.00 H new ATOM 136 N ALA A 47 -0.812 -11.490 -1.804 1.00 0.00 N ATOM 137 CA ALA A 47 0.348 -11.548 -0.915 1.00 0.00 C ATOM 138 C ALA A 47 1.593 -12.041 -1.654 1.00 0.00 C ATOM 139 O ALA A 47 2.711 -11.635 -1.334 1.00 0.00 O ATOM 140 CB ALA A 47 0.055 -12.444 0.280 1.00 0.00 C ATOM 0 H ALA A 47 -1.591 -12.084 -1.519 1.00 0.00 H new ATOM 0 HA ALA A 47 0.547 -10.537 -0.560 1.00 0.00 H new ATOM 0 HB1 ALA A 47 0.928 -12.477 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.796 -12.047 0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.176 -13.451 -0.068 1.00 0.00 H new ATOM 146 N ASN A 48 1.393 -12.907 -2.649 1.00 0.00 N ATOM 147 CA ASN A 48 2.501 -13.442 -3.437 1.00 0.00 C ATOM 148 C ASN A 48 2.998 -12.409 -4.448 1.00 0.00 C ATOM 149 O ASN A 48 4.172 -12.405 -4.817 1.00 0.00 O ATOM 150 CB ASN A 48 2.076 -14.724 -4.161 1.00 0.00 C ATOM 151 CG ASN A 48 2.244 -15.963 -3.298 1.00 0.00 C ATOM 152 OD1 ASN A 48 2.308 -15.877 -2.071 1.00 0.00 O ATOM 153 ND2 ASN A 48 2.314 -17.129 -3.934 1.00 0.00 N ATOM 0 H ASN A 48 0.474 -13.252 -2.927 1.00 0.00 H new ATOM 0 HA ASN A 48 3.317 -13.678 -2.754 1.00 0.00 H new ATOM 0 HB2 ASN A 48 1.033 -14.636 -4.466 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.666 -14.836 -5.071 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.425 -17.993 -3.404 1.00 0.00 H new ATOM 0 HD22 ASN A 48 2.257 -17.159 -4.952 1.00 0.00 H new ATOM 160 N PHE A 49 2.094 -11.534 -4.886 1.00 0.00 N ATOM 161 CA PHE A 49 2.433 -10.489 -5.846 1.00 0.00 C ATOM 162 C PHE A 49 3.367 -9.447 -5.222 1.00 0.00 C ATOM 163 O PHE A 49 4.219 -8.881 -5.907 1.00 0.00 O ATOM 164 CB PHE A 49 1.159 -9.817 -6.361 1.00 0.00 C ATOM 165 CG PHE A 49 0.966 -9.947 -7.846 1.00 0.00 C ATOM 166 CD1 PHE A 49 0.784 -11.193 -8.427 1.00 0.00 C ATOM 167 CD2 PHE A 49 0.968 -8.826 -8.660 1.00 0.00 C ATOM 168 CE1 PHE A 49 0.609 -11.317 -9.792 1.00 0.00 C ATOM 169 CE2 PHE A 49 0.792 -8.945 -10.026 1.00 0.00 C ATOM 170 CZ PHE A 49 0.613 -10.192 -10.592 1.00 0.00 C ATOM 0 H PHE A 49 1.118 -11.530 -4.589 1.00 0.00 H new ATOM 0 HA PHE A 49 2.956 -10.952 -6.683 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.298 -10.251 -5.852 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.185 -8.760 -6.098 1.00 0.00 H new ATOM 0 HD1 PHE A 49 0.779 -12.076 -7.806 1.00 0.00 H new ATOM 0 HD2 PHE A 49 1.109 -7.849 -8.223 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.469 -12.293 -10.233 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.794 -8.064 -10.650 1.00 0.00 H new ATOM 0 HZ PHE A 49 0.476 -10.287 -11.659 1.00 0.00 H new ATOM 180 N LEU A 50 3.209 -9.201 -3.919 1.00 0.00 N ATOM 181 CA LEU A 50 4.049 -8.233 -3.214 1.00 0.00 C ATOM 182 C LEU A 50 5.465 -8.778 -3.028 1.00 0.00 C ATOM 183 O LEU A 50 5.658 -9.986 -2.876 1.00 0.00 O ATOM 184 CB LEU A 50 3.444 -7.886 -1.849 1.00 0.00 C ATOM 185 CG LEU A 50 2.646 -6.579 -1.802 1.00 0.00 C ATOM 186 CD1 LEU A 50 1.334 -6.724 -2.559 1.00 0.00 C ATOM 187 CD2 LEU A 50 2.389 -6.163 -0.360 1.00 0.00 C ATOM 0 H LEU A 50 2.509 -9.658 -3.334 1.00 0.00 H new ATOM 0 HA LEU A 50 4.098 -7.328 -3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.791 -8.703 -1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.249 -7.828 -1.117 1.00 0.00 H new ATOM 0 HG LEU A 50 3.235 -5.800 -2.286 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.782 -5.785 -2.514 1.00 0.00 H new ATOM 0 HD12 LEU A 50 1.540 -6.974 -3.600 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.739 -7.517 -2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.821 -5.233 -0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.821 -6.943 0.148 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.340 -6.015 0.151 1.00 0.00 H new ATOM 199 N GLU A 51 6.451 -7.882 -3.038 1.00 0.00 N ATOM 200 CA GLU A 51 7.847 -8.280 -2.867 1.00 0.00 C ATOM 201 C GLU A 51 8.206 -8.402 -1.387 1.00 0.00 C ATOM 202 O GLU A 51 7.582 -7.765 -0.536 1.00 0.00 O ATOM 203 CB GLU A 51 8.777 -7.271 -3.549 1.00 0.00 C ATOM 204 CG GLU A 51 8.766 -7.365 -5.068 1.00 0.00 C ATOM 205 CD GLU A 51 9.630 -8.498 -5.589 1.00 0.00 C ATOM 206 OE1 GLU A 51 9.278 -9.673 -5.351 1.00 0.00 O ATOM 207 OE2 GLU A 51 10.658 -8.210 -6.236 1.00 0.00 O ATOM 0 H GLU A 51 6.310 -6.880 -3.162 1.00 0.00 H new ATOM 0 HA GLU A 51 7.977 -9.256 -3.334 1.00 0.00 H new ATOM 0 HB2 GLU A 51 8.486 -6.263 -3.253 1.00 0.00 H new ATOM 0 HB3 GLU A 51 9.795 -7.427 -3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.741 -7.507 -5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 51 9.116 -6.423 -5.489 1.00 0.00 H new ATOM 214 N PRO A 52 9.226 -9.225 -1.060 1.00 0.00 N ATOM 215 CA PRO A 52 9.672 -9.425 0.326 1.00 0.00 C ATOM 216 C PRO A 52 9.997 -8.107 1.028 1.00 0.00 C ATOM 217 O PRO A 52 9.575 -7.881 2.164 1.00 0.00 O ATOM 218 CB PRO A 52 10.936 -10.280 0.180 1.00 0.00 C ATOM 219 CG PRO A 52 10.780 -10.971 -1.130 1.00 0.00 C ATOM 220 CD PRO A 52 10.025 -10.019 -2.015 1.00 0.00 C ATOM 0 HA PRO A 52 8.898 -9.890 0.937 1.00 0.00 H new ATOM 0 HB2 PRO A 52 11.835 -9.663 0.197 1.00 0.00 H new ATOM 0 HB3 PRO A 52 11.025 -10.996 0.997 1.00 0.00 H new ATOM 0 HG2 PRO A 52 11.751 -11.216 -1.560 1.00 0.00 H new ATOM 0 HG3 PRO A 52 10.237 -11.909 -1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 52 10.699 -9.389 -2.596 1.00 0.00 H new ATOM 0 HD3 PRO A 52 9.391 -10.548 -2.726 1.00 0.00 H new ATOM 228 N GLN A 53 10.739 -7.235 0.340 1.00 0.00 N ATOM 229 CA GLN A 53 11.111 -5.933 0.897 1.00 0.00 C ATOM 230 C GLN A 53 9.883 -5.034 1.053 1.00 0.00 C ATOM 231 O GLN A 53 9.773 -4.288 2.027 1.00 0.00 O ATOM 232 CB GLN A 53 12.165 -5.242 0.021 1.00 0.00 C ATOM 233 CG GLN A 53 11.821 -5.205 -1.463 1.00 0.00 C ATOM 234 CD GLN A 53 12.821 -5.971 -2.308 1.00 0.00 C ATOM 235 OE1 GLN A 53 12.506 -7.026 -2.857 1.00 0.00 O ATOM 236 NE2 GLN A 53 14.036 -5.442 -2.413 1.00 0.00 N ATOM 0 H GLN A 53 11.093 -7.407 -0.601 1.00 0.00 H new ATOM 0 HA GLN A 53 11.541 -6.106 1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.302 -4.220 0.376 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.119 -5.754 0.148 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.826 -5.624 -1.613 1.00 0.00 H new ATOM 0 HG3 GLN A 53 11.784 -4.169 -1.799 1.00 0.00 H new ATOM 0 HE21 GLN A 53 14.253 -4.565 -1.940 1.00 0.00 H new ATOM 0 HE22 GLN A 53 14.751 -5.913 -2.966 1.00 0.00 H new ATOM 245 N ALA A 54 8.956 -5.118 0.095 1.00 0.00 N ATOM 246 CA ALA A 54 7.734 -4.320 0.138 1.00 0.00 C ATOM 247 C ALA A 54 6.868 -4.712 1.333 1.00 0.00 C ATOM 248 O ALA A 54 6.356 -3.849 2.047 1.00 0.00 O ATOM 249 CB ALA A 54 6.947 -4.475 -1.155 1.00 0.00 C ATOM 0 H ALA A 54 9.031 -5.730 -0.717 1.00 0.00 H new ATOM 0 HA ALA A 54 8.020 -3.274 0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 54 6.040 -3.873 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 54 7.557 -4.141 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 54 6.680 -5.522 -1.295 1.00 0.00 H new ATOM 255 N LEU A 55 6.712 -6.022 1.547 1.00 0.00 N ATOM 256 CA LEU A 55 5.910 -6.530 2.660 1.00 0.00 C ATOM 257 C LEU A 55 6.474 -6.052 3.998 1.00 0.00 C ATOM 258 O LEU A 55 5.724 -5.634 4.879 1.00 0.00 O ATOM 259 CB LEU A 55 5.856 -8.062 2.631 1.00 0.00 C ATOM 260 CG LEU A 55 5.026 -8.660 1.489 1.00 0.00 C ATOM 261 CD1 LEU A 55 5.635 -9.971 1.009 1.00 0.00 C ATOM 262 CD2 LEU A 55 3.583 -8.869 1.930 1.00 0.00 C ATOM 0 H LEU A 55 7.130 -6.747 0.964 1.00 0.00 H new ATOM 0 HA LEU A 55 4.898 -6.141 2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.874 -8.445 2.559 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.449 -8.414 3.579 1.00 0.00 H new ATOM 0 HG LEU A 55 5.033 -7.956 0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.030 -10.378 0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.649 -9.792 0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.663 -10.683 1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.009 -9.294 1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.557 -9.551 2.780 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.149 -7.912 2.219 1.00 0.00 H new ATOM 274 N GLU A 56 7.801 -6.110 4.139 1.00 0.00 N ATOM 275 CA GLU A 56 8.465 -5.675 5.368 1.00 0.00 C ATOM 276 C GLU A 56 8.126 -4.219 5.689 1.00 0.00 C ATOM 277 O GLU A 56 7.771 -3.895 6.824 1.00 0.00 O ATOM 278 CB GLU A 56 9.983 -5.851 5.249 1.00 0.00 C ATOM 279 CG GLU A 56 10.664 -6.179 6.573 1.00 0.00 C ATOM 280 CD GLU A 56 11.584 -5.072 7.063 1.00 0.00 C ATOM 281 OE1 GLU A 56 11.241 -3.882 6.883 1.00 0.00 O ATOM 282 OE2 GLU A 56 12.646 -5.398 7.632 1.00 0.00 O ATOM 0 H GLU A 56 8.435 -6.454 3.418 1.00 0.00 H new ATOM 0 HA GLU A 56 8.102 -6.298 6.185 1.00 0.00 H new ATOM 0 HB2 GLU A 56 10.193 -6.647 4.535 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.416 -4.936 4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.902 -6.371 7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.239 -7.098 6.461 1.00 0.00 H new ATOM 289 N ARG A 57 8.228 -3.347 4.684 1.00 0.00 N ATOM 290 CA ARG A 57 7.923 -1.931 4.862 1.00 0.00 C ATOM 291 C ARG A 57 6.458 -1.737 5.257 1.00 0.00 C ATOM 292 O ARG A 57 6.151 -0.982 6.181 1.00 0.00 O ATOM 293 CB ARG A 57 8.227 -1.159 3.573 1.00 0.00 C ATOM 294 CG ARG A 57 8.894 0.185 3.807 1.00 0.00 C ATOM 295 CD ARG A 57 7.932 1.178 4.435 1.00 0.00 C ATOM 296 NE ARG A 57 8.585 2.021 5.435 1.00 0.00 N ATOM 297 CZ ARG A 57 9.308 3.109 5.145 1.00 0.00 C ATOM 298 NH1 ARG A 57 9.488 3.486 3.881 1.00 0.00 N ATOM 299 NH2 ARG A 57 9.856 3.821 6.125 1.00 0.00 N ATOM 0 H ARG A 57 8.520 -3.599 3.740 1.00 0.00 H new ATOM 0 HA ARG A 57 8.550 -1.544 5.665 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.871 -1.768 2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.297 -1.002 3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.760 0.055 4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.261 0.581 2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.502 1.808 3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 57 7.107 0.638 4.900 1.00 0.00 H new ATOM 0 HE ARG A 57 8.483 1.763 6.417 1.00 0.00 H new ATOM 0 HH11 ARG A 57 9.073 2.944 3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 57 10.041 4.317 3.670 1.00 0.00 H new ATOM 0 HH21 ARG A 57 9.725 3.538 7.096 1.00 0.00 H new ATOM 0 HH22 ARG A 57 10.407 4.651 5.906 1.00 0.00 H new ATOM 313 N LEU A 58 5.559 -2.427 4.551 1.00 0.00 N ATOM 314 CA LEU A 58 4.125 -2.337 4.827 1.00 0.00 C ATOM 315 C LEU A 58 3.807 -2.779 6.259 1.00 0.00 C ATOM 316 O LEU A 58 2.902 -2.235 6.893 1.00 0.00 O ATOM 317 CB LEU A 58 3.332 -3.184 3.826 1.00 0.00 C ATOM 318 CG LEU A 58 1.835 -2.865 3.744 1.00 0.00 C ATOM 319 CD1 LEU A 58 1.611 -1.454 3.215 1.00 0.00 C ATOM 320 CD2 LEU A 58 1.117 -3.885 2.870 1.00 0.00 C ATOM 0 H LEU A 58 5.800 -3.054 3.784 1.00 0.00 H new ATOM 0 HA LEU A 58 3.830 -1.293 4.720 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.770 -3.053 2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.449 -4.235 4.090 1.00 0.00 H new ATOM 0 HG LEU A 58 1.420 -2.921 4.750 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.541 -1.250 3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.087 -0.735 3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 58 2.044 -1.366 2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.055 -3.642 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.538 -3.863 1.865 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.243 -4.881 3.295 1.00 0.00 H new ATOM 332 N SER A 59 4.557 -3.761 6.766 1.00 0.00 N ATOM 333 CA SER A 59 4.352 -4.260 8.126 1.00 0.00 C ATOM 334 C SER A 59 4.678 -3.179 9.157 1.00 0.00 C ATOM 335 O SER A 59 3.937 -2.990 10.124 1.00 0.00 O ATOM 336 CB SER A 59 5.214 -5.501 8.383 1.00 0.00 C ATOM 337 OG SER A 59 4.849 -6.565 7.519 1.00 0.00 O ATOM 0 H SER A 59 5.309 -4.224 6.256 1.00 0.00 H new ATOM 0 HA SER A 59 3.302 -4.533 8.226 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.265 -5.254 8.236 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.102 -5.816 9.420 1.00 0.00 H new ATOM 0 HG SER A 59 5.104 -6.342 6.599 1.00 0.00 H new ATOM 343 N ARG A 60 5.789 -2.470 8.942 1.00 0.00 N ATOM 344 CA ARG A 60 6.212 -1.404 9.851 1.00 0.00 C ATOM 345 C ARG A 60 5.195 -0.261 9.871 1.00 0.00 C ATOM 346 O ARG A 60 4.835 0.236 10.938 1.00 0.00 O ATOM 347 CB ARG A 60 7.594 -0.874 9.449 1.00 0.00 C ATOM 348 CG ARG A 60 8.224 0.044 10.488 1.00 0.00 C ATOM 349 CD ARG A 60 9.139 -0.721 11.433 1.00 0.00 C ATOM 350 NE ARG A 60 8.624 -0.742 12.803 1.00 0.00 N ATOM 351 CZ ARG A 60 8.727 0.280 13.659 1.00 0.00 C ATOM 352 NH1 ARG A 60 9.313 1.417 13.288 1.00 0.00 N ATOM 353 NH2 ARG A 60 8.239 0.165 14.889 1.00 0.00 N ATOM 0 H ARG A 60 6.411 -2.615 8.147 1.00 0.00 H new ATOM 0 HA ARG A 60 6.273 -1.824 10.855 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.260 -1.719 9.272 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.506 -0.334 8.506 1.00 0.00 H new ATOM 0 HG2 ARG A 60 8.792 0.827 9.985 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.439 0.538 11.061 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.256 -1.744 11.075 1.00 0.00 H new ATOM 0 HD3 ARG A 60 10.129 -0.266 11.426 1.00 0.00 H new ATOM 0 HE ARG A 60 8.157 -1.590 13.125 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.688 1.513 12.344 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.387 2.191 13.948 1.00 0.00 H new ATOM 0 HH21 ARG A 60 7.787 -0.702 15.179 1.00 0.00 H new ATOM 0 HH22 ARG A 60 8.317 0.944 15.543 1.00 0.00 H new ATOM 367 N VAL A 61 4.734 0.150 8.687 1.00 0.00 N ATOM 368 CA VAL A 61 3.756 1.233 8.582 1.00 0.00 C ATOM 369 C VAL A 61 2.395 0.810 9.148 1.00 0.00 C ATOM 370 O VAL A 61 1.732 1.599 9.822 1.00 0.00 O ATOM 371 CB VAL A 61 3.592 1.736 7.127 1.00 0.00 C ATOM 372 CG1 VAL A 61 3.090 0.632 6.209 1.00 0.00 C ATOM 373 CG2 VAL A 61 2.665 2.944 7.078 1.00 0.00 C ATOM 0 H VAL A 61 5.021 -0.249 7.793 1.00 0.00 H new ATOM 0 HA VAL A 61 4.144 2.059 9.178 1.00 0.00 H new ATOM 0 HB VAL A 61 4.575 2.040 6.768 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.986 1.020 5.196 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.801 -0.194 6.210 1.00 0.00 H new ATOM 0 HG13 VAL A 61 2.122 0.277 6.562 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.563 3.283 6.047 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.686 2.667 7.468 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.083 3.748 7.684 1.00 0.00 H new ATOM 383 N ALA A 62 1.989 -0.435 8.874 1.00 0.00 N ATOM 384 CA ALA A 62 0.709 -0.960 9.364 1.00 0.00 C ATOM 385 C ALA A 62 0.580 -0.801 10.882 1.00 0.00 C ATOM 386 O ALA A 62 -0.523 -0.621 11.398 1.00 0.00 O ATOM 387 CB ALA A 62 0.549 -2.424 8.982 1.00 0.00 C ATOM 0 H ALA A 62 2.528 -1.097 8.316 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.084 -0.379 8.893 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.406 -2.795 9.354 1.00 0.00 H new ATOM 0 HB2 ALA A 62 0.578 -2.522 7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 62 1.360 -3.005 9.421 1.00 0.00 H new ATOM 393 N LEU A 63 1.712 -0.866 11.589 1.00 0.00 N ATOM 394 CA LEU A 63 1.721 -0.723 13.046 1.00 0.00 C ATOM 395 C LEU A 63 1.272 0.677 13.462 1.00 0.00 C ATOM 396 O LEU A 63 0.668 0.854 14.520 1.00 0.00 O ATOM 397 CB LEU A 63 3.121 -0.998 13.606 1.00 0.00 C ATOM 398 CG LEU A 63 3.550 -2.468 13.606 1.00 0.00 C ATOM 399 CD1 LEU A 63 5.060 -2.584 13.448 1.00 0.00 C ATOM 400 CD2 LEU A 63 3.090 -3.160 14.883 1.00 0.00 C ATOM 0 H LEU A 63 2.632 -1.017 11.176 1.00 0.00 H new ATOM 0 HA LEU A 63 1.021 -1.452 13.454 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.845 -0.426 13.026 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.165 -0.624 14.629 1.00 0.00 H new ATOM 0 HG LEU A 63 3.077 -2.964 12.758 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.346 -3.636 13.450 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.363 -2.127 12.506 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.553 -2.072 14.275 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.404 -4.204 14.865 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.533 -2.663 15.746 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.003 -3.109 14.953 1.00 0.00 H new ATOM 412 N VAL A 64 1.576 1.667 12.625 1.00 0.00 N ATOM 413 CA VAL A 64 1.208 3.050 12.906 1.00 0.00 C ATOM 414 C VAL A 64 -0.134 3.404 12.264 1.00 0.00 C ATOM 415 O VAL A 64 -1.073 3.800 12.955 1.00 0.00 O ATOM 416 CB VAL A 64 2.284 4.047 12.415 1.00 0.00 C ATOM 417 CG1 VAL A 64 2.449 5.180 13.415 1.00 0.00 C ATOM 418 CG2 VAL A 64 3.620 3.353 12.171 1.00 0.00 C ATOM 0 H VAL A 64 2.077 1.535 11.746 1.00 0.00 H new ATOM 0 HA VAL A 64 1.126 3.134 13.990 1.00 0.00 H new ATOM 0 HB VAL A 64 1.947 4.460 11.464 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.209 5.874 13.056 1.00 0.00 H new ATOM 0 HG12 VAL A 64 1.501 5.707 13.528 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.755 4.773 14.379 1.00 0.00 H new ATOM 0 HG21 VAL A 64 4.352 4.084 11.827 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.969 2.899 13.098 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.495 2.580 11.413 1.00 0.00 H new ATOM 428 N ARG A 65 -0.217 3.257 10.940 1.00 0.00 N ATOM 429 CA ARG A 65 -1.447 3.560 10.211 1.00 0.00 C ATOM 430 C ARG A 65 -1.870 2.378 9.343 1.00 0.00 C ATOM 431 O ARG A 65 -1.519 2.301 8.162 1.00 0.00 O ATOM 432 CB ARG A 65 -1.267 4.809 9.344 1.00 0.00 C ATOM 433 CG ARG A 65 -1.108 6.093 10.145 1.00 0.00 C ATOM 434 CD ARG A 65 0.330 6.591 10.122 1.00 0.00 C ATOM 435 NE ARG A 65 0.525 7.753 10.989 1.00 0.00 N ATOM 436 CZ ARG A 65 1.722 8.204 11.379 1.00 0.00 C ATOM 437 NH1 ARG A 65 2.837 7.602 10.970 1.00 0.00 N ATOM 438 NH2 ARG A 65 1.804 9.262 12.178 1.00 0.00 N ATOM 0 H ARG A 65 0.551 2.931 10.354 1.00 0.00 H new ATOM 0 HA ARG A 65 -2.232 3.751 10.943 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.391 4.677 8.709 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -2.128 4.908 8.683 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.766 6.861 9.738 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -1.418 5.921 11.176 1.00 0.00 H new ATOM 0 HD2 ARG A 65 0.996 5.788 10.438 1.00 0.00 H new ATOM 0 HD3 ARG A 65 0.607 6.851 9.100 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.303 8.250 11.316 1.00 0.00 H new ATOM 0 HH11 ARG A 65 2.782 6.790 10.355 1.00 0.00 H new ATOM 0 HH12 ARG A 65 3.746 7.952 11.272 1.00 0.00 H new ATOM 0 HH21 ARG A 65 0.954 9.730 12.494 1.00 0.00 H new ATOM 0 HH22 ARG A 65 2.717 9.607 12.476 1.00 0.00 H new ATOM 452 N ARG A 66 -2.633 1.461 9.934 1.00 0.00 N ATOM 453 CA ARG A 66 -3.119 0.282 9.218 1.00 0.00 C ATOM 454 C ARG A 66 -3.980 0.684 8.018 1.00 0.00 C ATOM 455 O ARG A 66 -3.997 -0.012 7.003 1.00 0.00 O ATOM 456 CB ARG A 66 -3.918 -0.624 10.159 1.00 0.00 C ATOM 457 CG ARG A 66 -4.362 -1.935 9.524 1.00 0.00 C ATOM 458 CD ARG A 66 -4.318 -3.084 10.520 1.00 0.00 C ATOM 459 NE ARG A 66 -5.265 -2.899 11.620 1.00 0.00 N ATOM 460 CZ ARG A 66 -6.579 -3.124 11.525 1.00 0.00 C ATOM 461 NH1 ARG A 66 -7.113 -3.530 10.375 1.00 0.00 N ATOM 462 NH2 ARG A 66 -7.361 -2.938 12.582 1.00 0.00 N ATOM 0 H ARG A 66 -2.929 1.511 10.909 1.00 0.00 H new ATOM 0 HA ARG A 66 -2.253 -0.268 8.849 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -3.311 -0.844 11.037 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.798 -0.084 10.507 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -5.375 -1.827 9.137 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -3.719 -2.164 8.675 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -4.541 -4.018 10.004 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -3.309 -3.175 10.923 1.00 0.00 H new ATOM 0 HE ARG A 66 -4.899 -2.578 12.516 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.518 -3.671 9.558 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -8.117 -3.700 10.311 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -6.959 -2.624 13.465 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -8.364 -3.109 12.511 1.00 0.00 H new ATOM 476 N ASP A 67 -4.694 1.809 8.145 1.00 0.00 N ATOM 477 CA ASP A 67 -5.560 2.303 7.074 1.00 0.00 C ATOM 478 C ASP A 67 -4.785 2.476 5.768 1.00 0.00 C ATOM 479 O ASP A 67 -5.250 2.070 4.703 1.00 0.00 O ATOM 480 CB ASP A 67 -6.204 3.634 7.476 1.00 0.00 C ATOM 481 CG ASP A 67 -7.639 3.749 6.999 1.00 0.00 C ATOM 482 OD1 ASP A 67 -8.514 3.077 7.584 1.00 0.00 O ATOM 483 OD2 ASP A 67 -7.888 4.513 6.042 1.00 0.00 O ATOM 0 H ASP A 67 -4.687 2.393 8.981 1.00 0.00 H new ATOM 0 HA ASP A 67 -6.342 1.561 6.913 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -6.175 3.735 8.561 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -5.620 4.457 7.063 1.00 0.00 H new ATOM 488 N ARG A 68 -3.602 3.079 5.854 1.00 0.00 N ATOM 489 CA ARG A 68 -2.769 3.293 4.675 1.00 0.00 C ATOM 490 C ARG A 68 -2.281 1.960 4.101 1.00 0.00 C ATOM 491 O ARG A 68 -2.356 1.731 2.894 1.00 0.00 O ATOM 492 CB ARG A 68 -1.577 4.190 5.018 1.00 0.00 C ATOM 493 CG ARG A 68 -1.875 5.678 4.892 1.00 0.00 C ATOM 494 CD ARG A 68 -1.502 6.437 6.158 1.00 0.00 C ATOM 495 NE ARG A 68 -0.200 7.095 6.043 1.00 0.00 N ATOM 496 CZ ARG A 68 0.190 8.119 6.807 1.00 0.00 C ATOM 497 NH1 ARG A 68 -0.615 8.604 7.750 1.00 0.00 N ATOM 498 NH2 ARG A 68 1.391 8.658 6.631 1.00 0.00 N ATOM 0 H ARG A 68 -3.200 3.427 6.725 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.376 3.790 3.918 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -1.255 3.978 6.038 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -0.744 3.938 4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -1.324 6.089 4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -2.935 5.820 4.682 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -2.267 7.183 6.371 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -1.486 5.747 7.002 1.00 0.00 H new ATOM 0 HE ARG A 68 0.450 6.751 5.336 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -1.538 8.193 7.894 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -0.309 9.386 8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 68 2.015 8.290 5.913 1.00 0.00 H new ATOM 0 HH22 ARG A 68 1.689 9.440 7.214 1.00 0.00 H new ATOM 512 N ALA A 69 -1.781 1.086 4.977 1.00 0.00 N ATOM 513 CA ALA A 69 -1.274 -0.224 4.562 1.00 0.00 C ATOM 514 C ALA A 69 -2.358 -1.074 3.897 1.00 0.00 C ATOM 515 O ALA A 69 -2.105 -1.728 2.881 1.00 0.00 O ATOM 516 CB ALA A 69 -0.687 -0.966 5.755 1.00 0.00 C ATOM 0 H ALA A 69 -1.716 1.262 5.980 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.492 -0.050 3.823 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.314 -1.938 5.431 1.00 0.00 H new ATOM 0 HB2 ALA A 69 0.133 -0.385 6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.459 -1.107 6.511 1.00 0.00 H new ATOM 522 N GLN A 70 -3.563 -1.062 4.472 1.00 0.00 N ATOM 523 CA GLN A 70 -4.679 -1.836 3.928 1.00 0.00 C ATOM 524 C GLN A 70 -5.067 -1.333 2.541 1.00 0.00 C ATOM 525 O GLN A 70 -5.459 -2.117 1.677 1.00 0.00 O ATOM 526 CB GLN A 70 -5.893 -1.794 4.866 1.00 0.00 C ATOM 527 CG GLN A 70 -6.478 -0.406 5.072 1.00 0.00 C ATOM 528 CD GLN A 70 -7.899 -0.441 5.601 1.00 0.00 C ATOM 529 OE1 GLN A 70 -8.183 -1.099 6.603 1.00 0.00 O ATOM 530 NE2 GLN A 70 -8.801 0.268 4.932 1.00 0.00 N ATOM 0 H GLN A 70 -3.789 -0.527 5.310 1.00 0.00 H new ATOM 0 HA GLN A 70 -4.349 -2.871 3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -6.669 -2.447 4.466 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -5.603 -2.200 5.835 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -5.849 0.149 5.768 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -6.460 0.135 4.126 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -8.523 0.799 4.107 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -9.772 0.282 5.243 1.00 0.00 H new ATOM 539 N ALA A 71 -4.947 -0.023 2.330 1.00 0.00 N ATOM 540 CA ALA A 71 -5.275 0.575 1.043 1.00 0.00 C ATOM 541 C ALA A 71 -4.295 0.118 -0.038 1.00 0.00 C ATOM 542 O ALA A 71 -4.670 -0.014 -1.202 1.00 0.00 O ATOM 543 CB ALA A 71 -5.293 2.093 1.148 1.00 0.00 C ATOM 0 H ALA A 71 -4.625 0.641 3.034 1.00 0.00 H new ATOM 0 HA ALA A 71 -6.272 0.239 0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -5.540 2.522 0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -6.041 2.398 1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -4.311 2.448 1.462 1.00 0.00 H new ATOM 549 N VAL A 72 -3.041 -0.134 0.351 1.00 0.00 N ATOM 550 CA VAL A 72 -2.026 -0.589 -0.598 1.00 0.00 C ATOM 551 C VAL A 72 -2.355 -1.991 -1.109 1.00 0.00 C ATOM 552 O VAL A 72 -2.329 -2.241 -2.316 1.00 0.00 O ATOM 553 CB VAL A 72 -0.608 -0.600 0.018 1.00 0.00 C ATOM 554 CG1 VAL A 72 0.427 -0.963 -1.038 1.00 0.00 C ATOM 555 CG2 VAL A 72 -0.279 0.744 0.652 1.00 0.00 C ATOM 0 H VAL A 72 -2.708 -0.031 1.310 1.00 0.00 H new ATOM 0 HA VAL A 72 -2.035 0.122 -1.424 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.583 -1.357 0.802 1.00 0.00 H new ATOM 0 HG11 VAL A 72 1.420 -0.966 -0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 72 0.207 -1.953 -1.438 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.396 -0.230 -1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.724 0.710 1.078 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -0.324 1.525 -0.107 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -1.001 0.961 1.440 1.00 0.00 H new ATOM 565 N GLU A 73 -2.675 -2.901 -0.184 1.00 0.00 N ATOM 566 CA GLU A 73 -3.018 -4.277 -0.551 1.00 0.00 C ATOM 567 C GLU A 73 -4.353 -4.325 -1.297 1.00 0.00 C ATOM 568 O GLU A 73 -4.521 -5.105 -2.237 1.00 0.00 O ATOM 569 CB GLU A 73 -3.075 -5.178 0.692 1.00 0.00 C ATOM 570 CG GLU A 73 -3.987 -4.665 1.798 1.00 0.00 C ATOM 571 CD GLU A 73 -4.377 -5.749 2.784 1.00 0.00 C ATOM 572 OE1 GLU A 73 -3.471 -6.319 3.430 1.00 0.00 O ATOM 573 OE2 GLU A 73 -5.587 -6.030 2.911 1.00 0.00 O ATOM 0 H GLU A 73 -2.704 -2.711 0.818 1.00 0.00 H new ATOM 0 HA GLU A 73 -2.236 -4.649 -1.213 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -3.411 -6.170 0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -2.067 -5.290 1.091 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -3.486 -3.857 2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -4.888 -4.242 1.354 1.00 0.00 H new ATOM 580 N THR A 74 -5.296 -3.479 -0.878 1.00 0.00 N ATOM 581 CA THR A 74 -6.612 -3.415 -1.509 1.00 0.00 C ATOM 582 C THR A 74 -6.522 -2.783 -2.903 1.00 0.00 C ATOM 583 O THR A 74 -7.282 -3.138 -3.804 1.00 0.00 O ATOM 584 CB THR A 74 -7.593 -2.632 -0.626 1.00 0.00 C ATOM 585 OG1 THR A 74 -7.687 -3.219 0.661 1.00 0.00 O ATOM 586 CG2 THR A 74 -8.995 -2.567 -1.195 1.00 0.00 C ATOM 0 H THR A 74 -5.171 -2.828 -0.103 1.00 0.00 H new ATOM 0 HA THR A 74 -6.983 -4.433 -1.623 1.00 0.00 H new ATOM 0 HB THR A 74 -7.188 -1.621 -0.576 1.00 0.00 H new ATOM 0 HG1 THR A 74 -6.937 -2.916 1.214 1.00 0.00 H new ATOM 0 HG21 THR A 74 -9.636 -1.999 -0.520 1.00 0.00 H new ATOM 0 HG22 THR A 74 -8.970 -2.078 -2.169 1.00 0.00 H new ATOM 0 HG23 THR A 74 -9.390 -3.577 -1.306 1.00 0.00 H new ATOM 594 N TYR A 75 -5.585 -1.849 -3.073 1.00 0.00 N ATOM 595 CA TYR A 75 -5.388 -1.174 -4.351 1.00 0.00 C ATOM 596 C TYR A 75 -4.888 -2.157 -5.413 1.00 0.00 C ATOM 597 O TYR A 75 -5.367 -2.154 -6.549 1.00 0.00 O ATOM 598 CB TYR A 75 -4.394 -0.018 -4.170 1.00 0.00 C ATOM 599 CG TYR A 75 -3.691 0.419 -5.437 1.00 0.00 C ATOM 600 CD1 TYR A 75 -2.557 -0.246 -5.886 1.00 0.00 C ATOM 601 CD2 TYR A 75 -4.155 1.497 -6.176 1.00 0.00 C ATOM 602 CE1 TYR A 75 -1.909 0.149 -7.036 1.00 0.00 C ATOM 603 CE2 TYR A 75 -3.513 1.899 -7.329 1.00 0.00 C ATOM 604 CZ TYR A 75 -2.389 1.223 -7.755 1.00 0.00 C ATOM 605 OH TYR A 75 -1.744 1.620 -8.905 1.00 0.00 O ATOM 0 H TYR A 75 -4.949 -1.544 -2.336 1.00 0.00 H new ATOM 0 HA TYR A 75 -6.342 -0.774 -4.693 1.00 0.00 H new ATOM 0 HB2 TYR A 75 -4.925 0.837 -3.753 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -3.643 -0.315 -3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.177 -1.087 -5.324 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -5.033 2.030 -5.843 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -1.030 -0.380 -7.372 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -3.889 2.739 -7.895 1.00 0.00 H new ATOM 0 HH TYR A 75 -2.210 2.390 -9.292 1.00 0.00 H new ATOM 615 N LEU A 76 -3.919 -2.991 -5.033 1.00 0.00 N ATOM 616 CA LEU A 76 -3.344 -3.978 -5.947 1.00 0.00 C ATOM 617 C LEU A 76 -4.397 -4.970 -6.437 1.00 0.00 C ATOM 618 O LEU A 76 -4.473 -5.258 -7.633 1.00 0.00 O ATOM 619 CB LEU A 76 -2.198 -4.732 -5.265 1.00 0.00 C ATOM 620 CG LEU A 76 -1.535 -5.820 -6.118 1.00 0.00 C ATOM 621 CD1 LEU A 76 -0.468 -5.221 -7.024 1.00 0.00 C ATOM 622 CD2 LEU A 76 -0.942 -6.906 -5.230 1.00 0.00 C ATOM 0 H LEU A 76 -3.515 -3.002 -4.096 1.00 0.00 H new ATOM 0 HA LEU A 76 -2.958 -3.439 -6.812 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -1.436 -4.011 -4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -2.578 -5.190 -4.352 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.299 -6.273 -6.750 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -0.011 -6.011 -7.620 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -0.924 -4.485 -7.686 1.00 0.00 H new ATOM 0 HD13 LEU A 76 0.296 -4.737 -6.416 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -0.476 -7.670 -5.852 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -0.193 -6.468 -4.570 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -1.733 -7.358 -4.631 1.00 0.00 H new ATOM 634 N LYS A 77 -5.209 -5.489 -5.514 1.00 0.00 N ATOM 635 CA LYS A 77 -6.254 -6.448 -5.872 1.00 0.00 C ATOM 636 C LYS A 77 -7.237 -5.843 -6.879 1.00 0.00 C ATOM 637 O LYS A 77 -7.754 -6.548 -7.745 1.00 0.00 O ATOM 638 CB LYS A 77 -6.992 -6.958 -4.625 1.00 0.00 C ATOM 639 CG LYS A 77 -7.880 -5.924 -3.946 1.00 0.00 C ATOM 640 CD LYS A 77 -9.263 -6.485 -3.652 1.00 0.00 C ATOM 641 CE LYS A 77 -10.221 -6.239 -4.808 1.00 0.00 C ATOM 642 NZ LYS A 77 -11.198 -7.351 -4.974 1.00 0.00 N ATOM 0 H LYS A 77 -5.164 -5.263 -4.520 1.00 0.00 H new ATOM 0 HA LYS A 77 -5.770 -7.302 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -7.604 -7.815 -4.906 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -6.256 -7.315 -3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -7.414 -5.596 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -7.971 -5.045 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -9.189 -7.555 -3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -9.658 -6.025 -2.746 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -10.759 -5.306 -4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -9.652 -6.117 -5.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -11.830 -7.141 -5.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -10.687 -8.237 -5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -11.760 -7.452 -4.105 1.00 0.00 H new ATOM 656 N LYS A 78 -7.484 -4.535 -6.765 1.00 0.00 N ATOM 657 CA LYS A 78 -8.395 -3.846 -7.676 1.00 0.00 C ATOM 658 C LYS A 78 -7.855 -3.871 -9.107 1.00 0.00 C ATOM 659 O LYS A 78 -8.586 -4.183 -10.047 1.00 0.00 O ATOM 660 CB LYS A 78 -8.604 -2.398 -7.220 1.00 0.00 C ATOM 661 CG LYS A 78 -9.954 -1.816 -7.619 1.00 0.00 C ATOM 662 CD LYS A 78 -10.642 -1.143 -6.440 1.00 0.00 C ATOM 663 CE LYS A 78 -11.496 -2.128 -5.653 1.00 0.00 C ATOM 664 NZ LYS A 78 -12.787 -2.424 -6.339 1.00 0.00 N ATOM 0 H LYS A 78 -7.066 -3.936 -6.053 1.00 0.00 H new ATOM 0 HA LYS A 78 -9.352 -4.367 -7.660 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -8.505 -2.351 -6.136 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -7.813 -1.777 -7.640 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -9.816 -1.093 -8.423 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -10.592 -2.609 -8.010 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -9.892 -0.704 -5.782 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -11.267 -0.326 -6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -10.941 -3.055 -5.510 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -11.697 -1.721 -4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -13.351 -3.072 -5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -13.314 -1.539 -6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -12.597 -2.868 -7.260 1.00 0.00 H new ATOM 678 N LEU A 79 -6.567 -3.554 -9.262 1.00 0.00 N ATOM 679 CA LEU A 79 -5.925 -3.549 -10.580 1.00 0.00 C ATOM 680 C LEU A 79 -5.905 -4.953 -11.184 1.00 0.00 C ATOM 681 O LEU A 79 -6.194 -5.128 -12.368 1.00 0.00 O ATOM 682 CB LEU A 79 -4.494 -3.008 -10.477 1.00 0.00 C ATOM 683 CG LEU A 79 -4.328 -1.523 -10.819 1.00 0.00 C ATOM 684 CD1 LEU A 79 -5.110 -0.656 -9.843 1.00 0.00 C ATOM 685 CD2 LEU A 79 -2.854 -1.138 -10.819 1.00 0.00 C ATOM 0 H LEU A 79 -5.948 -3.298 -8.493 1.00 0.00 H new ATOM 0 HA LEU A 79 -6.506 -2.898 -11.233 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.133 -3.172 -9.462 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.855 -3.590 -11.141 1.00 0.00 H new ATOM 0 HG LEU A 79 -4.727 -1.354 -11.819 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -4.979 0.394 -10.103 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.168 -0.913 -9.895 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -4.744 -0.827 -8.831 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -2.754 -0.081 -11.064 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -2.429 -1.324 -9.832 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -2.322 -1.734 -11.561 1.00 0.00 H new ATOM 697 N ILE A 80 -5.567 -5.950 -10.362 1.00 0.00 N ATOM 698 CA ILE A 80 -5.517 -7.338 -10.823 1.00 0.00 C ATOM 699 C ILE A 80 -6.909 -7.831 -11.219 1.00 0.00 C ATOM 700 O ILE A 80 -7.065 -8.533 -12.218 1.00 0.00 O ATOM 701 CB ILE A 80 -4.932 -8.286 -9.748 1.00 0.00 C ATOM 702 CG1 ILE A 80 -3.575 -7.772 -9.252 1.00 0.00 C ATOM 703 CG2 ILE A 80 -4.792 -9.700 -10.302 1.00 0.00 C ATOM 704 CD1 ILE A 80 -3.196 -8.281 -7.876 1.00 0.00 C ATOM 0 H ILE A 80 -5.325 -5.822 -9.379 1.00 0.00 H new ATOM 0 HA ILE A 80 -4.860 -7.354 -11.693 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.621 -8.309 -8.903 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -2.803 -8.066 -9.963 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.594 -6.682 -9.234 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.379 -10.353 -9.533 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -5.771 -10.071 -10.605 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -4.125 -9.689 -11.164 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -2.225 -7.875 -7.593 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -3.947 -7.965 -7.152 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -3.144 -9.370 -7.892 1.00 0.00 H new ATOM 716 N ALA A 81 -7.916 -7.456 -10.427 1.00 0.00 N ATOM 717 CA ALA A 81 -9.297 -7.859 -10.691 1.00 0.00 C ATOM 718 C ALA A 81 -9.819 -7.282 -12.007 1.00 0.00 C ATOM 719 O ALA A 81 -10.706 -7.866 -12.632 1.00 0.00 O ATOM 720 CB ALA A 81 -10.201 -7.440 -9.541 1.00 0.00 C ATOM 0 H ALA A 81 -7.800 -6.874 -9.598 1.00 0.00 H new ATOM 0 HA ALA A 81 -9.307 -8.945 -10.779 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -11.225 -7.747 -9.753 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -9.863 -7.915 -8.620 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -10.164 -6.357 -9.425 1.00 0.00 H new ATOM 726 N THR A 82 -9.276 -6.136 -12.425 1.00 0.00 N ATOM 727 CA THR A 82 -9.706 -5.502 -13.668 1.00 0.00 C ATOM 728 C THR A 82 -8.911 -6.032 -14.862 1.00 0.00 C ATOM 729 O THR A 82 -9.477 -6.666 -15.755 1.00 0.00 O ATOM 730 CB THR A 82 -9.575 -3.973 -13.587 1.00 0.00 C ATOM 731 OG1 THR A 82 -9.907 -3.502 -12.293 1.00 0.00 O ATOM 732 CG2 THR A 82 -10.463 -3.244 -14.574 1.00 0.00 C ATOM 0 H THR A 82 -8.544 -5.633 -11.924 1.00 0.00 H new ATOM 0 HA THR A 82 -10.757 -5.752 -13.812 1.00 0.00 H new ATOM 0 HB THR A 82 -8.533 -3.765 -13.828 1.00 0.00 H new ATOM 0 HG1 THR A 82 -9.186 -3.726 -11.668 1.00 0.00 H new ATOM 0 HG21 THR A 82 -10.322 -2.169 -14.465 1.00 0.00 H new ATOM 0 HG22 THR A 82 -10.201 -3.543 -15.589 1.00 0.00 H new ATOM 0 HG23 THR A 82 -11.506 -3.495 -14.380 1.00 0.00 H new ATOM 740 N ASN A 83 -7.602 -5.759 -14.881 1.00 0.00 N ATOM 741 CA ASN A 83 -6.743 -6.200 -15.981 1.00 0.00 C ATOM 742 C ASN A 83 -5.269 -5.845 -15.746 1.00 0.00 C ATOM 743 O ASN A 83 -4.377 -6.602 -16.137 1.00 0.00 O ATOM 744 CB ASN A 83 -7.210 -5.564 -17.294 1.00 0.00 C ATOM 745 CG ASN A 83 -6.973 -4.062 -17.335 1.00 0.00 C ATOM 746 OD1 ASN A 83 -7.808 -3.308 -16.627 1.00 0.00 O flip ATOM 747 ND2 ASN A 83 -6.048 -3.587 -17.993 1.00 0.00 N flip ATOM 0 H ASN A 83 -7.118 -5.237 -14.150 1.00 0.00 H new ATOM 0 HA ASN A 83 -6.822 -7.286 -16.035 1.00 0.00 H new ATOM 0 HB2 ASN A 83 -6.686 -6.033 -18.127 1.00 0.00 H new ATOM 0 HB3 ASN A 83 -8.273 -5.764 -17.432 1.00 0.00 H new ATOM 0 HD21 ASN A 83 -5.430 -4.202 -18.522 1.00 0.00 H new ATOM 0 HD22 ASN A 83 -5.899 -2.578 -18.009 1.00 0.00 H new ATOM 754 N ASN A 84 -5.023 -4.677 -15.139 1.00 0.00 N ATOM 755 CA ASN A 84 -3.660 -4.200 -14.880 1.00 0.00 C ATOM 756 C ASN A 84 -2.837 -5.231 -14.107 1.00 0.00 C ATOM 757 O ASN A 84 -2.881 -5.280 -12.875 1.00 0.00 O ATOM 758 CB ASN A 84 -3.693 -2.871 -14.109 1.00 0.00 C ATOM 759 CG ASN A 84 -4.699 -1.880 -14.673 1.00 0.00 C ATOM 760 OD1 ASN A 84 -5.453 -1.257 -13.926 1.00 0.00 O ATOM 761 ND2 ASN A 84 -4.725 -1.731 -15.995 1.00 0.00 N ATOM 0 H ASN A 84 -5.754 -4.043 -14.817 1.00 0.00 H new ATOM 0 HA ASN A 84 -3.180 -4.043 -15.846 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -3.934 -3.069 -13.065 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -2.700 -2.422 -14.128 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -5.386 -1.082 -16.422 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -4.084 -2.265 -16.581 1.00 0.00 H new ATOM 768 N VAL A 85 -2.085 -6.053 -14.843 1.00 0.00 N ATOM 769 CA VAL A 85 -1.246 -7.085 -14.241 1.00 0.00 C ATOM 770 C VAL A 85 0.028 -7.303 -15.061 1.00 0.00 C ATOM 771 O VAL A 85 0.154 -8.290 -15.789 1.00 0.00 O ATOM 772 CB VAL A 85 -2.000 -8.428 -14.106 1.00 0.00 C ATOM 773 CG1 VAL A 85 -1.147 -9.444 -13.362 1.00 0.00 C ATOM 774 CG2 VAL A 85 -3.338 -8.238 -13.404 1.00 0.00 C ATOM 0 H VAL A 85 -2.042 -6.021 -15.862 1.00 0.00 H new ATOM 0 HA VAL A 85 -0.980 -6.733 -13.244 1.00 0.00 H new ATOM 0 HB VAL A 85 -2.198 -8.806 -15.109 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -1.693 -10.384 -13.276 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -0.220 -9.612 -13.910 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -0.916 -9.066 -12.366 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -3.846 -9.199 -13.323 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -3.171 -7.831 -12.407 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -3.956 -7.548 -13.979 1.00 0.00 H new ATOM 784 N THR A 86 0.974 -6.373 -14.937 1.00 0.00 N ATOM 785 CA THR A 86 2.243 -6.463 -15.663 1.00 0.00 C ATOM 786 C THR A 86 3.421 -6.024 -14.787 1.00 0.00 C ATOM 787 O THR A 86 4.458 -5.597 -15.298 1.00 0.00 O ATOM 788 CB THR A 86 2.191 -5.619 -16.943 1.00 0.00 C ATOM 789 OG1 THR A 86 1.638 -4.336 -16.686 1.00 0.00 O ATOM 790 CG2 THR A 86 1.382 -6.262 -18.050 1.00 0.00 C ATOM 0 H THR A 86 0.887 -5.549 -14.342 1.00 0.00 H new ATOM 0 HA THR A 86 2.396 -7.508 -15.934 1.00 0.00 H new ATOM 0 HB THR A 86 3.226 -5.536 -17.274 1.00 0.00 H new ATOM 0 HG1 THR A 86 1.617 -3.816 -17.517 1.00 0.00 H new ATOM 0 HG21 THR A 86 1.385 -5.614 -18.927 1.00 0.00 H new ATOM 0 HG22 THR A 86 1.821 -7.225 -18.309 1.00 0.00 H new ATOM 0 HG23 THR A 86 0.356 -6.410 -17.712 1.00 0.00 H new ATOM 798 N HIS A 87 3.259 -6.143 -13.466 1.00 0.00 N ATOM 799 CA HIS A 87 4.309 -5.766 -12.521 1.00 0.00 C ATOM 800 C HIS A 87 3.910 -6.122 -11.088 1.00 0.00 C ATOM 801 O HIS A 87 2.762 -6.483 -10.825 1.00 0.00 O ATOM 802 CB HIS A 87 4.620 -4.266 -12.619 1.00 0.00 C ATOM 803 CG HIS A 87 3.452 -3.379 -12.312 1.00 0.00 C ATOM 804 ND1 HIS A 87 2.687 -2.774 -13.288 1.00 0.00 N ATOM 805 CD2 HIS A 87 2.918 -2.994 -11.127 1.00 0.00 C ATOM 806 CE1 HIS A 87 1.736 -2.056 -12.718 1.00 0.00 C ATOM 807 NE2 HIS A 87 1.855 -2.174 -11.408 1.00 0.00 N ATOM 0 H HIS A 87 2.409 -6.498 -13.028 1.00 0.00 H new ATOM 0 HA HIS A 87 5.206 -6.328 -12.783 1.00 0.00 H new ATOM 0 HB2 HIS A 87 5.433 -4.029 -11.933 1.00 0.00 H new ATOM 0 HB3 HIS A 87 4.977 -4.044 -13.625 1.00 0.00 H new ATOM 0 HD2 HIS A 87 3.265 -3.280 -10.145 1.00 0.00 H new ATOM 0 HE1 HIS A 87 0.989 -1.472 -13.235 1.00 0.00 H new ATOM 0 HE2 HIS A 87 1.253 -1.727 -10.716 1.00 0.00 H new ATOM 816 N LYS A 88 4.866 -6.009 -10.167 1.00 0.00 N ATOM 817 CA LYS A 88 4.620 -6.307 -8.757 1.00 0.00 C ATOM 818 C LYS A 88 4.798 -5.050 -7.909 1.00 0.00 C ATOM 819 O LYS A 88 5.200 -4.003 -8.419 1.00 0.00 O ATOM 820 CB LYS A 88 5.575 -7.403 -8.270 1.00 0.00 C ATOM 821 CG LYS A 88 5.113 -8.817 -8.594 1.00 0.00 C ATOM 822 CD LYS A 88 5.368 -9.178 -10.051 1.00 0.00 C ATOM 823 CE LYS A 88 6.845 -9.439 -10.316 1.00 0.00 C ATOM 824 NZ LYS A 88 7.516 -8.271 -10.958 1.00 0.00 N ATOM 0 H LYS A 88 5.820 -5.713 -10.373 1.00 0.00 H new ATOM 0 HA LYS A 88 3.594 -6.660 -8.654 1.00 0.00 H new ATOM 0 HB2 LYS A 88 6.556 -7.241 -8.717 1.00 0.00 H new ATOM 0 HB3 LYS A 88 5.698 -7.310 -7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 88 5.632 -9.525 -7.948 1.00 0.00 H new ATOM 0 HG3 LYS A 88 4.049 -8.910 -8.378 1.00 0.00 H new ATOM 0 HD2 LYS A 88 4.789 -10.064 -10.313 1.00 0.00 H new ATOM 0 HD3 LYS A 88 5.021 -8.368 -10.693 1.00 0.00 H new ATOM 0 HE2 LYS A 88 7.346 -9.672 -9.376 1.00 0.00 H new ATOM 0 HE3 LYS A 88 6.948 -10.314 -10.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 7.646 -8.460 -11.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 6.927 -7.422 -10.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 8.443 -8.116 -10.513 1.00 0.00 H new ATOM 838 N ILE A 89 4.508 -5.153 -6.612 1.00 0.00 N ATOM 839 CA ILE A 89 4.654 -4.012 -5.717 1.00 0.00 C ATOM 840 C ILE A 89 5.988 -4.068 -4.976 1.00 0.00 C ATOM 841 O ILE A 89 6.078 -4.624 -3.880 1.00 0.00 O ATOM 842 CB ILE A 89 3.507 -3.919 -4.685 1.00 0.00 C ATOM 843 CG1 ILE A 89 2.144 -4.001 -5.379 1.00 0.00 C ATOM 844 CG2 ILE A 89 3.621 -2.624 -3.889 1.00 0.00 C ATOM 845 CD1 ILE A 89 0.974 -3.931 -4.419 1.00 0.00 C ATOM 0 H ILE A 89 4.174 -6.006 -6.164 1.00 0.00 H new ATOM 0 HA ILE A 89 4.617 -3.124 -6.347 1.00 0.00 H new ATOM 0 HB ILE A 89 3.591 -4.762 -3.999 1.00 0.00 H new ATOM 0 HG12 ILE A 89 2.062 -3.187 -6.100 1.00 0.00 H new ATOM 0 HG13 ILE A 89 2.087 -4.932 -5.942 1.00 0.00 H new ATOM 0 HG21 ILE A 89 2.808 -2.569 -3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 89 4.576 -2.602 -3.364 1.00 0.00 H new ATOM 0 HG23 ILE A 89 3.561 -1.773 -4.568 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.040 -3.995 -4.978 1.00 0.00 H new ATOM 0 HD12 ILE A 89 1.032 -4.760 -3.714 1.00 0.00 H new ATOM 0 HD13 ILE A 89 1.007 -2.988 -3.874 1.00 0.00 H new ATOM 857 N THR A 90 7.018 -3.479 -5.579 1.00 0.00 N ATOM 858 CA THR A 90 8.346 -3.444 -4.973 1.00 0.00 C ATOM 859 C THR A 90 8.367 -2.439 -3.824 1.00 0.00 C ATOM 860 O THR A 90 7.355 -1.793 -3.542 1.00 0.00 O ATOM 861 CB THR A 90 9.403 -3.075 -6.023 1.00 0.00 C ATOM 862 OG1 THR A 90 9.222 -1.741 -6.470 1.00 0.00 O ATOM 863 CG2 THR A 90 9.380 -3.975 -7.243 1.00 0.00 C ATOM 0 H THR A 90 6.958 -3.019 -6.488 1.00 0.00 H new ATOM 0 HA THR A 90 8.580 -4.434 -4.581 1.00 0.00 H new ATOM 0 HB THR A 90 10.362 -3.198 -5.520 1.00 0.00 H new ATOM 0 HG1 THR A 90 9.906 -1.524 -7.137 1.00 0.00 H new ATOM 0 HG21 THR A 90 10.152 -3.658 -7.944 1.00 0.00 H new ATOM 0 HG22 THR A 90 9.567 -5.005 -6.939 1.00 0.00 H new ATOM 0 HG23 THR A 90 8.404 -3.910 -7.725 1.00 0.00 H new ATOM 871 N GLU A 91 9.517 -2.299 -3.166 1.00 0.00 N ATOM 872 CA GLU A 91 9.640 -1.357 -2.057 1.00 0.00 C ATOM 873 C GLU A 91 9.227 0.047 -2.501 1.00 0.00 C ATOM 874 O GLU A 91 8.542 0.761 -1.770 1.00 0.00 O ATOM 875 CB GLU A 91 11.071 -1.339 -1.512 1.00 0.00 C ATOM 876 CG GLU A 91 11.138 -1.143 -0.005 1.00 0.00 C ATOM 877 CD GLU A 91 12.521 -1.395 0.564 1.00 0.00 C ATOM 878 OE1 GLU A 91 13.487 -0.762 0.087 1.00 0.00 O ATOM 879 OE2 GLU A 91 12.637 -2.224 1.490 1.00 0.00 O ATOM 0 H GLU A 91 10.368 -2.820 -3.379 1.00 0.00 H new ATOM 0 HA GLU A 91 8.973 -1.684 -1.259 1.00 0.00 H new ATOM 0 HB2 GLU A 91 11.563 -2.276 -1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 91 11.629 -0.540 -2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 91 10.831 -0.126 0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 91 10.426 -1.814 0.475 1.00 0.00 H new ATOM 886 N ALA A 92 9.635 0.425 -3.714 1.00 0.00 N ATOM 887 CA ALA A 92 9.298 1.736 -4.270 1.00 0.00 C ATOM 888 C ALA A 92 7.811 1.833 -4.623 1.00 0.00 C ATOM 889 O ALA A 92 7.213 2.905 -4.521 1.00 0.00 O ATOM 890 CB ALA A 92 10.152 2.029 -5.498 1.00 0.00 C ATOM 0 H ALA A 92 10.200 -0.159 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 92 9.508 2.483 -3.505 1.00 0.00 H new ATOM 0 HB1 ALA A 92 9.889 3.008 -5.899 1.00 0.00 H new ATOM 0 HB2 ALA A 92 11.206 2.023 -5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 92 9.973 1.266 -6.256 1.00 0.00 H new ATOM 896 N GLU A 93 7.218 0.714 -5.042 1.00 0.00 N ATOM 897 CA GLU A 93 5.803 0.689 -5.409 1.00 0.00 C ATOM 898 C GLU A 93 4.913 0.811 -4.172 1.00 0.00 C ATOM 899 O GLU A 93 3.975 1.606 -4.155 1.00 0.00 O ATOM 900 CB GLU A 93 5.466 -0.595 -6.175 1.00 0.00 C ATOM 901 CG GLU A 93 6.045 -0.632 -7.586 1.00 0.00 C ATOM 902 CD GLU A 93 5.001 -0.861 -8.670 1.00 0.00 C ATOM 903 OE1 GLU A 93 3.810 -0.560 -8.438 1.00 0.00 O ATOM 904 OE2 GLU A 93 5.380 -1.342 -9.759 1.00 0.00 O ATOM 0 H GLU A 93 7.694 -0.183 -5.135 1.00 0.00 H new ATOM 0 HA GLU A 93 5.611 1.545 -6.056 1.00 0.00 H new ATOM 0 HB2 GLU A 93 5.840 -1.452 -5.615 1.00 0.00 H new ATOM 0 HB3 GLU A 93 4.383 -0.701 -6.233 1.00 0.00 H new ATOM 0 HG2 GLU A 93 6.560 0.308 -7.783 1.00 0.00 H new ATOM 0 HG3 GLU A 93 6.793 -1.423 -7.642 1.00 0.00 H new ATOM 911 N ILE A 94 5.214 0.022 -3.139 1.00 0.00 N ATOM 912 CA ILE A 94 4.432 0.049 -1.905 1.00 0.00 C ATOM 913 C ILE A 94 4.512 1.417 -1.220 1.00 0.00 C ATOM 914 O ILE A 94 3.498 1.936 -0.748 1.00 0.00 O ATOM 915 CB ILE A 94 4.878 -1.061 -0.923 1.00 0.00 C ATOM 916 CG1 ILE A 94 3.919 -1.137 0.266 1.00 0.00 C ATOM 917 CG2 ILE A 94 6.306 -0.833 -0.447 1.00 0.00 C ATOM 918 CD1 ILE A 94 3.095 -2.405 0.297 1.00 0.00 C ATOM 0 H ILE A 94 5.990 -0.640 -3.133 1.00 0.00 H new ATOM 0 HA ILE A 94 3.395 -0.137 -2.186 1.00 0.00 H new ATOM 0 HB ILE A 94 4.851 -2.013 -1.454 1.00 0.00 H new ATOM 0 HG12 ILE A 94 4.492 -1.063 1.190 1.00 0.00 H new ATOM 0 HG13 ILE A 94 3.249 -0.278 0.237 1.00 0.00 H new ATOM 0 HG21 ILE A 94 6.591 -1.628 0.241 1.00 0.00 H new ATOM 0 HG22 ILE A 94 6.980 -0.835 -1.304 1.00 0.00 H new ATOM 0 HG23 ILE A 94 6.371 0.128 0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.438 -2.391 1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 94 2.495 -2.471 -0.610 1.00 0.00 H new ATOM 0 HD13 ILE A 94 3.758 -3.268 0.357 1.00 0.00 H new ATOM 930 N VAL A 95 5.711 2.006 -1.177 1.00 0.00 N ATOM 931 CA VAL A 95 5.893 3.315 -0.561 1.00 0.00 C ATOM 932 C VAL A 95 5.148 4.391 -1.349 1.00 0.00 C ATOM 933 O VAL A 95 4.504 5.264 -0.765 1.00 0.00 O ATOM 934 CB VAL A 95 7.382 3.702 -0.450 1.00 0.00 C ATOM 935 CG1 VAL A 95 8.079 2.871 0.616 1.00 0.00 C ATOM 936 CG2 VAL A 95 8.097 3.576 -1.787 1.00 0.00 C ATOM 0 H VAL A 95 6.563 1.596 -1.560 1.00 0.00 H new ATOM 0 HA VAL A 95 5.483 3.248 0.447 1.00 0.00 H new ATOM 0 HB VAL A 95 7.426 4.750 -0.153 1.00 0.00 H new ATOM 0 HG11 VAL A 95 9.128 3.162 0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 95 7.600 3.040 1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 95 8.010 1.815 0.357 1.00 0.00 H new ATOM 0 HG21 VAL A 95 9.143 3.857 -1.668 1.00 0.00 H new ATOM 0 HG22 VAL A 95 8.036 2.545 -2.137 1.00 0.00 H new ATOM 0 HG23 VAL A 95 7.625 4.235 -2.516 1.00 0.00 H new ATOM 946 N SER A 96 5.233 4.313 -2.677 1.00 0.00 N ATOM 947 CA SER A 96 4.556 5.270 -3.548 1.00 0.00 C ATOM 948 C SER A 96 3.045 5.218 -3.331 1.00 0.00 C ATOM 949 O SER A 96 2.397 6.257 -3.197 1.00 0.00 O ATOM 950 CB SER A 96 4.888 4.992 -5.017 1.00 0.00 C ATOM 951 OG SER A 96 6.059 5.686 -5.410 1.00 0.00 O ATOM 0 H SER A 96 5.764 3.597 -3.172 1.00 0.00 H new ATOM 0 HA SER A 96 4.910 6.269 -3.295 1.00 0.00 H new ATOM 0 HB2 SER A 96 5.027 3.921 -5.166 1.00 0.00 H new ATOM 0 HB3 SER A 96 4.052 5.295 -5.647 1.00 0.00 H new ATOM 0 HG SER A 96 6.841 5.112 -5.271 1.00 0.00 H new ATOM 957 N ILE A 97 2.489 4.003 -3.272 1.00 0.00 N ATOM 958 CA ILE A 97 1.054 3.835 -3.043 1.00 0.00 C ATOM 959 C ILE A 97 0.675 4.413 -1.680 1.00 0.00 C ATOM 960 O ILE A 97 -0.345 5.088 -1.546 1.00 0.00 O ATOM 961 CB ILE A 97 0.616 2.352 -3.115 1.00 0.00 C ATOM 962 CG1 ILE A 97 1.010 1.736 -4.463 1.00 0.00 C ATOM 963 CG2 ILE A 97 -0.889 2.231 -2.899 1.00 0.00 C ATOM 964 CD1 ILE A 97 1.363 0.266 -4.378 1.00 0.00 C ATOM 0 H ILE A 97 3.007 3.131 -3.379 1.00 0.00 H new ATOM 0 HA ILE A 97 0.535 4.371 -3.837 1.00 0.00 H new ATOM 0 HB ILE A 97 1.128 1.805 -2.323 1.00 0.00 H new ATOM 0 HG12 ILE A 97 0.186 1.863 -5.166 1.00 0.00 H new ATOM 0 HG13 ILE A 97 1.862 2.283 -4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 97 -1.181 1.182 -2.953 1.00 0.00 H new ATOM 0 HG22 ILE A 97 -1.149 2.631 -1.919 1.00 0.00 H new ATOM 0 HG23 ILE A 97 -1.414 2.794 -3.671 1.00 0.00 H new ATOM 0 HD11 ILE A 97 1.631 -0.102 -5.368 1.00 0.00 H new ATOM 0 HD12 ILE A 97 2.207 0.133 -3.701 1.00 0.00 H new ATOM 0 HD13 ILE A 97 0.506 -0.293 -4.003 1.00 0.00 H new ATOM 976 N LEU A 98 1.519 4.159 -0.677 1.00 0.00 N ATOM 977 CA LEU A 98 1.287 4.671 0.672 1.00 0.00 C ATOM 978 C LEU A 98 1.255 6.201 0.670 1.00 0.00 C ATOM 979 O LEU A 98 0.396 6.812 1.307 1.00 0.00 O ATOM 980 CB LEU A 98 2.381 4.177 1.624 1.00 0.00 C ATOM 981 CG LEU A 98 1.882 3.390 2.837 1.00 0.00 C ATOM 982 CD1 LEU A 98 2.872 2.296 3.210 1.00 0.00 C ATOM 983 CD2 LEU A 98 1.641 4.323 4.016 1.00 0.00 C ATOM 0 H LEU A 98 2.368 3.602 -0.775 1.00 0.00 H new ATOM 0 HA LEU A 98 0.321 4.300 1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 98 3.072 3.549 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 98 2.948 5.038 1.978 1.00 0.00 H new ATOM 0 HG LEU A 98 0.935 2.918 2.575 1.00 0.00 H new ATOM 0 HD11 LEU A 98 2.499 1.747 4.075 1.00 0.00 H new ATOM 0 HD12 LEU A 98 2.991 1.612 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 98 3.835 2.744 3.452 1.00 0.00 H new ATOM 0 HD21 LEU A 98 1.286 3.746 4.870 1.00 0.00 H new ATOM 0 HD22 LEU A 98 2.572 4.825 4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 98 0.892 5.067 3.744 1.00 0.00 H new ATOM 995 N ASN A 99 2.196 6.810 -0.057 1.00 0.00 N ATOM 996 CA ASN A 99 2.280 8.268 -0.153 1.00 0.00 C ATOM 997 C ASN A 99 1.032 8.850 -0.813 1.00 0.00 C ATOM 998 O ASN A 99 0.555 9.917 -0.422 1.00 0.00 O ATOM 999 CB ASN A 99 3.523 8.683 -0.944 1.00 0.00 C ATOM 1000 CG ASN A 99 4.651 9.149 -0.045 1.00 0.00 C ATOM 1001 OD1 ASN A 99 4.646 10.281 0.437 1.00 0.00 O ATOM 1002 ND2 ASN A 99 5.628 8.277 0.186 1.00 0.00 N ATOM 0 H ASN A 99 2.911 6.314 -0.588 1.00 0.00 H new ATOM 0 HA ASN A 99 2.352 8.663 0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 99 3.866 7.841 -1.545 1.00 0.00 H new ATOM 0 HB3 ASN A 99 3.260 9.483 -1.636 1.00 0.00 H new ATOM 0 HD21 ASN A 99 6.413 8.537 0.783 1.00 0.00 H new ATOM 0 HD22 ASN A 99 5.592 7.348 -0.234 1.00 0.00 H new ATOM 1009 N GLY A 100 0.497 8.135 -1.803 1.00 0.00 N ATOM 1010 CA GLY A 100 -0.698 8.589 -2.487 1.00 0.00 C ATOM 1011 C GLY A 100 -1.931 8.406 -1.630 1.00 0.00 C ATOM 1012 O GLY A 100 -2.806 9.273 -1.589 1.00 0.00 O ATOM 0 H GLY A 100 0.873 7.249 -2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 100 -0.590 9.641 -2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 100 -0.817 8.037 -3.419 1.00 0.00 H new ATOM 1016 N ILE A 101 -1.984 7.275 -0.930 1.00 0.00 N ATOM 1017 CA ILE A 101 -3.096 6.959 -0.045 1.00 0.00 C ATOM 1018 C ILE A 101 -3.291 8.064 0.996 1.00 0.00 C ATOM 1019 O ILE A 101 -4.395 8.589 1.156 1.00 0.00 O ATOM 1020 CB ILE A 101 -2.859 5.605 0.664 1.00 0.00 C ATOM 1021 CG1 ILE A 101 -3.165 4.446 -0.287 1.00 0.00 C ATOM 1022 CG2 ILE A 101 -3.696 5.496 1.927 1.00 0.00 C ATOM 1023 CD1 ILE A 101 -2.494 3.147 0.102 1.00 0.00 C ATOM 0 H ILE A 101 -1.260 6.557 -0.962 1.00 0.00 H new ATOM 0 HA ILE A 101 -3.999 6.886 -0.652 1.00 0.00 H new ATOM 0 HB ILE A 101 -1.809 5.551 0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 101 -4.243 4.291 -0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 101 -2.849 4.721 -1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 101 -3.510 4.534 2.405 1.00 0.00 H new ATOM 0 HG22 ILE A 101 -3.427 6.300 2.612 1.00 0.00 H new ATOM 0 HG23 ILE A 101 -4.753 5.575 1.671 1.00 0.00 H new ATOM 0 HD11 ILE A 101 -2.757 2.372 -0.618 1.00 0.00 H new ATOM 0 HD12 ILE A 101 -1.413 3.284 0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 101 -2.828 2.848 1.095 1.00 0.00 H new ATOM 1035 N ALA A 102 -2.208 8.418 1.690 1.00 0.00 N ATOM 1036 CA ALA A 102 -2.252 9.469 2.705 1.00 0.00 C ATOM 1037 C ALA A 102 -2.598 10.820 2.080 1.00 0.00 C ATOM 1038 O ALA A 102 -3.304 11.628 2.687 1.00 0.00 O ATOM 1039 CB ALA A 102 -0.926 9.552 3.447 1.00 0.00 C ATOM 0 H ALA A 102 -1.290 7.991 1.567 1.00 0.00 H new ATOM 0 HA ALA A 102 -3.035 9.214 3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 102 -0.978 10.340 4.198 1.00 0.00 H new ATOM 0 HB2 ALA A 102 -0.722 8.599 3.934 1.00 0.00 H new ATOM 0 HB3 ALA A 102 -0.127 9.777 2.740 1.00 0.00 H new ATOM 1045 N LYS A 103 -2.099 11.056 0.862 1.00 0.00 N ATOM 1046 CA LYS A 103 -2.362 12.307 0.152 1.00 0.00 C ATOM 1047 C LYS A 103 -3.862 12.511 -0.062 1.00 0.00 C ATOM 1048 O LYS A 103 -4.358 13.634 0.027 1.00 0.00 O ATOM 1049 CB LYS A 103 -1.634 12.327 -1.196 1.00 0.00 C ATOM 1050 CG LYS A 103 -0.849 13.607 -1.445 1.00 0.00 C ATOM 1051 CD LYS A 103 0.617 13.448 -1.069 1.00 0.00 C ATOM 1052 CE LYS A 103 1.475 13.136 -2.285 1.00 0.00 C ATOM 1053 NZ LYS A 103 2.930 13.259 -1.988 1.00 0.00 N ATOM 0 H LYS A 103 -1.512 10.397 0.350 1.00 0.00 H new ATOM 0 HA LYS A 103 -1.986 13.124 0.768 1.00 0.00 H new ATOM 0 HB2 LYS A 103 -0.953 11.478 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 103 -2.363 12.196 -1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 103 -0.927 13.884 -2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 103 -1.287 14.421 -0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 103 0.974 14.363 -0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 103 0.721 12.649 -0.335 1.00 0.00 H new ATOM 0 HE2 LYS A 103 1.260 12.125 -2.631 1.00 0.00 H new ATOM 0 HE3 LYS A 103 1.212 13.813 -3.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 3.479 13.038 -2.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 3.141 14.230 -1.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 3.187 12.594 -1.230 1.00 0.00 H new ATOM 1067 N GLN A 104 -4.582 11.420 -0.337 1.00 0.00 N ATOM 1068 CA GLN A 104 -6.029 11.488 -0.552 1.00 0.00 C ATOM 1069 C GLN A 104 -6.736 12.078 0.671 1.00 0.00 C ATOM 1070 O GLN A 104 -7.735 12.784 0.535 1.00 0.00 O ATOM 1071 CB GLN A 104 -6.594 10.099 -0.863 1.00 0.00 C ATOM 1072 CG GLN A 104 -6.067 9.498 -2.159 1.00 0.00 C ATOM 1073 CD GLN A 104 -6.846 9.952 -3.381 1.00 0.00 C ATOM 1074 OE1 GLN A 104 -7.591 10.931 -3.331 1.00 0.00 O ATOM 1075 NE2 GLN A 104 -6.678 9.240 -4.490 1.00 0.00 N ATOM 0 H GLN A 104 -4.188 10.483 -0.416 1.00 0.00 H new ATOM 0 HA GLN A 104 -6.210 12.141 -1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 104 -6.356 9.427 -0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 104 -7.681 10.163 -0.918 1.00 0.00 H new ATOM 0 HG2 GLN A 104 -5.019 9.771 -2.280 1.00 0.00 H new ATOM 0 HG3 GLN A 104 -6.107 8.411 -2.092 1.00 0.00 H new ATOM 0 HE21 GLN A 104 -6.051 8.435 -4.489 1.00 0.00 H new ATOM 0 HE22 GLN A 104 -7.176 9.498 -5.342 1.00 0.00 H new