USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 248 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 Single : A 132 SER OG : rot 180:sc= 0 USER MOD Single : A 143 ASN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot -65:sc= 0.0134 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -4.73 X(o=-4.7,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.303 -5.823 1.302 1.00 0.00 N ATOM 89 CA LEU A 131 -2.283 -5.493 0.315 1.00 0.00 C ATOM 90 C LEU A 131 -2.218 -6.547 -0.784 1.00 0.00 C ATOM 91 O LEU A 131 -2.793 -7.628 -0.662 1.00 0.00 O ATOM 92 CB LEU A 131 -0.915 -5.375 0.984 1.00 0.00 C ATOM 93 CG LEU A 131 -0.754 -4.189 1.931 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.560 -4.405 3.204 1.00 0.00 C ATOM 95 CD2 LEU A 131 0.714 -3.966 2.254 1.00 0.00 C ATOM 0 HA LEU A 131 -2.554 -4.537 -0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.720 -6.292 1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.153 -5.305 0.207 1.00 0.00 H new ATOM 0 HG LEU A 131 -1.137 -3.296 1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.432 -3.548 3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -2.615 -4.514 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -1.211 -5.307 3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 131 0.813 -3.117 2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 131 1.121 -4.858 2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 131 1.262 -3.763 1.334 1.00 0.00 H new ATOM 107 N SER A 132 -1.494 -6.224 -1.849 1.00 0.00 N ATOM 108 CA SER A 132 -1.326 -7.138 -2.970 1.00 0.00 C ATOM 109 C SER A 132 0.126 -7.601 -3.051 1.00 0.00 C ATOM 110 O SER A 132 1.001 -7.031 -2.400 1.00 0.00 O ATOM 111 CB SER A 132 -1.736 -6.460 -4.278 1.00 0.00 C ATOM 112 OG SER A 132 -2.616 -5.375 -4.037 1.00 0.00 O ATOM 0 H SER A 132 -1.012 -5.332 -1.959 1.00 0.00 H new ATOM 0 HA SER A 132 -1.968 -8.005 -2.814 1.00 0.00 H new ATOM 0 HB2 SER A 132 -0.848 -6.103 -4.800 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.220 -7.186 -4.931 1.00 0.00 H new ATOM 0 HG SER A 132 -2.862 -4.958 -4.889 1.00 0.00 H new ATOM 118 N PRO A 133 0.407 -8.641 -3.852 1.00 0.00 N ATOM 119 CA PRO A 133 1.766 -9.166 -4.002 1.00 0.00 C ATOM 120 C PRO A 133 2.779 -8.066 -4.296 1.00 0.00 C ATOM 121 O PRO A 133 3.907 -8.099 -3.803 1.00 0.00 O ATOM 122 CB PRO A 133 1.648 -10.122 -5.190 1.00 0.00 C ATOM 123 CG PRO A 133 0.222 -10.558 -5.182 1.00 0.00 C ATOM 124 CD PRO A 133 -0.570 -9.385 -4.670 1.00 0.00 C ATOM 0 HA PRO A 133 2.124 -9.644 -3.090 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.905 -9.625 -6.126 1.00 0.00 H new ATOM 0 HB3 PRO A 133 2.323 -10.971 -5.084 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.104 -10.842 -6.183 1.00 0.00 H new ATOM 0 HG3 PRO A 133 0.085 -11.430 -4.543 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -0.957 -8.775 -5.486 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.427 -9.707 -4.078 1.00 0.00 H new ATOM 132 N ALA A 134 2.369 -7.088 -5.094 1.00 0.00 N ATOM 133 CA ALA A 134 3.242 -5.975 -5.443 1.00 0.00 C ATOM 134 C ALA A 134 3.445 -5.054 -4.248 1.00 0.00 C ATOM 135 O ALA A 134 4.533 -4.518 -4.041 1.00 0.00 O ATOM 136 CB ALA A 134 2.672 -5.201 -6.622 1.00 0.00 C ATOM 0 H ALA A 134 1.439 -7.043 -5.511 1.00 0.00 H new ATOM 0 HA ALA A 134 4.213 -6.379 -5.731 1.00 0.00 H new ATOM 0 HB1 ALA A 134 3.337 -4.373 -6.869 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.582 -5.864 -7.483 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.689 -4.811 -6.360 1.00 0.00 H new ATOM 142 N ILE A 135 2.391 -4.879 -3.456 1.00 0.00 N ATOM 143 CA ILE A 135 2.462 -4.027 -2.276 1.00 0.00 C ATOM 144 C ILE A 135 3.313 -4.672 -1.197 1.00 0.00 C ATOM 145 O ILE A 135 3.966 -3.981 -0.421 1.00 0.00 O ATOM 146 CB ILE A 135 1.069 -3.734 -1.693 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.115 -3.265 -2.792 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.177 -2.690 -0.590 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.622 -2.065 -3.563 1.00 0.00 C ATOM 0 H ILE A 135 1.482 -5.314 -3.610 1.00 0.00 H new ATOM 0 HA ILE A 135 2.913 -3.088 -2.597 1.00 0.00 H new ATOM 0 HB ILE A 135 0.665 -4.652 -1.266 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.057 -4.087 -3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -0.848 -3.019 -2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.187 -2.488 -0.182 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.826 -3.063 0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.596 -1.770 -0.999 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.106 -1.788 -4.326 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.767 -1.228 -2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.570 -2.313 -4.040 1.00 0.00 H new ATOM 161 N ARG A 136 3.307 -5.999 -1.146 1.00 0.00 N ATOM 162 CA ARG A 136 4.098 -6.709 -0.154 1.00 0.00 C ATOM 163 C ARG A 136 5.580 -6.499 -0.433 1.00 0.00 C ATOM 164 O ARG A 136 6.372 -6.241 0.479 1.00 0.00 O ATOM 165 CB ARG A 136 3.762 -8.203 -0.165 1.00 0.00 C ATOM 166 CG ARG A 136 3.394 -8.753 1.204 1.00 0.00 C ATOM 167 CD ARG A 136 1.887 -8.854 1.376 1.00 0.00 C ATOM 168 NE ARG A 136 1.481 -8.670 2.768 1.00 0.00 N ATOM 169 CZ ARG A 136 1.580 -9.614 3.700 1.00 0.00 C ATOM 170 NH1 ARG A 136 2.067 -10.810 3.394 1.00 0.00 N ATOM 171 NH2 ARG A 136 1.190 -9.362 4.943 1.00 0.00 N ATOM 0 H ARG A 136 2.769 -6.597 -1.773 1.00 0.00 H new ATOM 0 HA ARG A 136 3.860 -6.314 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.933 -8.376 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.617 -8.757 -0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 136 3.843 -9.738 1.335 1.00 0.00 H new ATOM 0 HG3 ARG A 136 3.808 -8.108 1.980 1.00 0.00 H new ATOM 0 HD2 ARG A 136 1.400 -8.103 0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 136 1.547 -9.828 1.025 1.00 0.00 H new ATOM 0 HE ARG A 136 1.099 -7.764 3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 136 2.368 -11.009 2.440 1.00 0.00 H new ATOM 0 HH12 ARG A 136 2.141 -11.530 4.113 1.00 0.00 H new ATOM 0 HH21 ARG A 136 0.814 -8.445 5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 136 1.266 -10.086 5.658 1.00 0.00 H new ATOM 185 N ARG A 137 5.944 -6.574 -1.710 1.00 0.00 N ATOM 186 CA ARG A 137 7.323 -6.362 -2.114 1.00 0.00 C ATOM 187 C ARG A 137 7.692 -4.904 -1.900 1.00 0.00 C ATOM 188 O ARG A 137 8.726 -4.590 -1.315 1.00 0.00 O ATOM 189 CB ARG A 137 7.520 -6.753 -3.582 1.00 0.00 C ATOM 190 CG ARG A 137 8.313 -8.036 -3.767 1.00 0.00 C ATOM 191 CD ARG A 137 8.050 -8.662 -5.127 1.00 0.00 C ATOM 192 NE ARG A 137 9.254 -9.267 -5.693 1.00 0.00 N ATOM 193 CZ ARG A 137 9.761 -10.428 -5.288 1.00 0.00 C ATOM 194 NH1 ARG A 137 9.173 -11.115 -4.315 1.00 0.00 N ATOM 195 NH2 ARG A 137 10.859 -10.907 -5.858 1.00 0.00 N ATOM 0 H ARG A 137 5.304 -6.779 -2.477 1.00 0.00 H new ATOM 0 HA ARG A 137 7.974 -6.991 -1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.544 -6.868 -4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 137 8.031 -5.942 -4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.377 -7.826 -3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 137 8.049 -8.745 -2.982 1.00 0.00 H new ATOM 0 HD2 ARG A 137 7.273 -9.421 -5.033 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.671 -7.901 -5.809 1.00 0.00 H new ATOM 0 HE ARG A 137 9.734 -8.769 -6.443 1.00 0.00 H new ATOM 0 HH11 ARG A 137 8.328 -10.753 -3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 137 9.567 -12.005 -4.009 1.00 0.00 H new ATOM 0 HH21 ARG A 137 11.314 -10.385 -6.607 1.00 0.00 H new ATOM 0 HH22 ARG A 137 11.248 -11.797 -5.548 1.00 0.00 H new ATOM 209 N LEU A 138 6.818 -4.018 -2.363 1.00 0.00 N ATOM 210 CA LEU A 138 7.030 -2.586 -2.210 1.00 0.00 C ATOM 211 C LEU A 138 7.149 -2.224 -0.737 1.00 0.00 C ATOM 212 O LEU A 138 7.986 -1.417 -0.352 1.00 0.00 O ATOM 213 CB LEU A 138 5.878 -1.802 -2.844 1.00 0.00 C ATOM 214 CG LEU A 138 6.107 -1.370 -4.295 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.942 -1.801 -5.174 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.310 0.135 -4.380 1.00 0.00 C ATOM 0 H LEU A 138 5.956 -4.267 -2.848 1.00 0.00 H new ATOM 0 HA LEU A 138 7.958 -2.322 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.976 -2.413 -2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.689 -0.913 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 138 7.010 -1.860 -4.658 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.124 -1.484 -6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.843 -2.886 -5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 138 4.023 -1.342 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.471 0.422 -5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.426 0.644 -3.996 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.179 0.419 -3.786 1.00 0.00 H new ATOM 228 N LEU A 139 6.304 -2.835 0.081 1.00 0.00 N ATOM 229 CA LEU A 139 6.312 -2.582 1.515 1.00 0.00 C ATOM 230 C LEU A 139 7.674 -2.911 2.105 1.00 0.00 C ATOM 231 O LEU A 139 8.229 -2.137 2.886 1.00 0.00 O ATOM 232 CB LEU A 139 5.227 -3.420 2.209 1.00 0.00 C ATOM 233 CG LEU A 139 3.870 -2.740 2.431 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.201 -3.294 3.678 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.009 -1.228 2.540 1.00 0.00 C ATOM 0 H LEU A 139 5.603 -3.510 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 139 6.104 -1.525 1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.064 -4.322 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.611 -3.739 3.178 1.00 0.00 H new ATOM 0 HG LEU A 139 3.248 -2.955 1.563 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.239 -2.803 3.824 1.00 0.00 H new ATOM 0 HD12 LEU A 139 3.047 -4.367 3.562 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.837 -3.110 4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.027 -0.783 2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.657 -0.982 3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.443 -0.835 1.620 1.00 0.00 H new ATOM 247 N ALA A 140 8.201 -4.072 1.731 1.00 0.00 N ATOM 248 CA ALA A 140 9.500 -4.516 2.229 1.00 0.00 C ATOM 249 C ALA A 140 10.647 -3.680 1.665 1.00 0.00 C ATOM 250 O ALA A 140 11.543 -3.270 2.402 1.00 0.00 O ATOM 251 CB ALA A 140 9.710 -5.988 1.907 1.00 0.00 C ATOM 0 H ALA A 140 7.751 -4.722 1.086 1.00 0.00 H new ATOM 0 HA ALA A 140 9.501 -4.380 3.310 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.682 -6.308 2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.926 -6.579 2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.673 -6.133 0.827 1.00 0.00 H new ATOM 257 N GLU A 141 10.621 -3.438 0.362 1.00 0.00 N ATOM 258 CA GLU A 141 11.671 -2.657 -0.288 1.00 0.00 C ATOM 259 C GLU A 141 11.560 -1.186 0.084 1.00 0.00 C ATOM 260 O GLU A 141 12.558 -0.529 0.384 1.00 0.00 O ATOM 261 CB GLU A 141 11.601 -2.806 -1.811 1.00 0.00 C ATOM 262 CG GLU A 141 11.199 -4.194 -2.277 1.00 0.00 C ATOM 263 CD GLU A 141 12.239 -4.834 -3.177 1.00 0.00 C ATOM 264 OE1 GLU A 141 13.444 -4.579 -2.968 1.00 0.00 O ATOM 265 OE2 GLU A 141 11.849 -5.589 -4.091 1.00 0.00 O ATOM 0 H GLU A 141 9.889 -3.769 -0.266 1.00 0.00 H new ATOM 0 HA GLU A 141 12.630 -3.041 0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.888 -2.081 -2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.574 -2.559 -2.235 1.00 0.00 H new ATOM 0 HG2 GLU A 141 11.035 -4.831 -1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.251 -4.133 -2.811 1.00 0.00 H new ATOM 272 N TRP A 142 10.337 -0.681 0.062 1.00 0.00 N ATOM 273 CA TRP A 142 10.076 0.715 0.394 1.00 0.00 C ATOM 274 C TRP A 142 9.953 0.908 1.905 1.00 0.00 C ATOM 275 O TRP A 142 9.919 2.039 2.392 1.00 0.00 O ATOM 276 CB TRP A 142 8.800 1.195 -0.304 1.00 0.00 C ATOM 277 CG TRP A 142 8.886 1.134 -1.799 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.075 0.021 -2.565 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.790 2.235 -2.707 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.100 0.362 -3.895 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.927 1.716 -4.009 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.601 3.609 -2.547 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.880 2.525 -5.141 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.554 4.412 -3.671 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.692 3.868 -4.954 1.00 0.00 C ATOM 0 H TRP A 142 9.505 -1.217 -0.183 1.00 0.00 H new ATOM 0 HA TRP A 142 10.920 1.309 0.043 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.960 0.586 0.030 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.591 2.221 -0.000 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.188 -0.982 -2.181 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.227 -0.287 -4.671 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.493 4.037 -1.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.988 2.108 -6.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.408 5.476 -3.558 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.649 4.521 -5.813 1.00 0.00 H new ATOM 296 N ASN A 143 9.893 -0.199 2.647 1.00 0.00 N ATOM 297 CA ASN A 143 9.780 -0.140 4.102 1.00 0.00 C ATOM 298 C ASN A 143 8.629 0.765 4.530 1.00 0.00 C ATOM 299 O ASN A 143 8.812 1.687 5.327 1.00 0.00 O ATOM 300 CB ASN A 143 11.092 0.356 4.714 1.00 0.00 C ATOM 301 CG ASN A 143 12.292 -0.433 4.229 1.00 0.00 C ATOM 302 OD1 ASN A 143 12.940 -0.063 3.250 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.593 -1.530 4.914 1.00 0.00 N ATOM 0 H ASN A 143 9.921 -1.144 2.264 1.00 0.00 H new ATOM 0 HA ASN A 143 9.573 -1.147 4.464 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.229 1.409 4.467 1.00 0.00 H new ATOM 0 HB3 ASN A 143 11.031 0.288 5.800 1.00 0.00 H new ATOM 0 HD21 ASN A 143 13.389 -2.103 4.635 1.00 0.00 H new ATOM 0 HD22 ASN A 143 12.028 -1.799 5.720 1.00 0.00 H new ATOM 310 N LEU A 144 7.442 0.495 4.000 1.00 0.00 N ATOM 311 CA LEU A 144 6.262 1.286 4.333 1.00 0.00 C ATOM 312 C LEU A 144 5.320 0.498 5.237 1.00 0.00 C ATOM 313 O LEU A 144 5.438 -0.721 5.361 1.00 0.00 O ATOM 314 CB LEU A 144 5.522 1.712 3.062 1.00 0.00 C ATOM 315 CG LEU A 144 6.312 2.615 2.113 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.525 2.851 0.830 1.00 0.00 C ATOM 317 CD2 LEU A 144 6.647 3.936 2.788 1.00 0.00 C ATOM 0 H LEU A 144 7.270 -0.263 3.340 1.00 0.00 H new ATOM 0 HA LEU A 144 6.596 2.177 4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.223 0.816 2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.607 2.229 3.351 1.00 0.00 H new ATOM 0 HG LEU A 144 7.247 2.117 1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 144 6.099 3.495 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.336 1.897 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.575 3.330 1.069 1.00 0.00 H new ATOM 0 HD21 LEU A 144 7.209 4.565 2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 144 5.725 4.443 3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 144 7.247 3.748 3.678 1.00 0.00 H new ATOM 329 N ASP A 145 4.383 1.201 5.863 1.00 0.00 N ATOM 330 CA ASP A 145 3.417 0.566 6.753 1.00 0.00 C ATOM 331 C ASP A 145 2.005 0.697 6.193 1.00 0.00 C ATOM 332 O ASP A 145 1.455 1.796 6.120 1.00 0.00 O ATOM 333 CB ASP A 145 3.487 1.191 8.147 1.00 0.00 C ATOM 334 CG ASP A 145 3.025 0.237 9.231 1.00 0.00 C ATOM 335 OD1 ASP A 145 3.890 -0.371 9.896 1.00 0.00 O ATOM 336 OD2 ASP A 145 1.797 0.099 9.415 1.00 0.00 O ATOM 0 H ASP A 145 4.271 2.211 5.771 1.00 0.00 H new ATOM 0 HA ASP A 145 3.665 -0.493 6.828 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.512 1.501 8.352 1.00 0.00 H new ATOM 0 HB3 ASP A 145 2.871 2.090 8.171 1.00 0.00 H new ATOM 341 N ALA A 146 1.423 -0.431 5.797 1.00 0.00 N ATOM 342 CA ALA A 146 0.075 -0.440 5.240 1.00 0.00 C ATOM 343 C ALA A 146 -0.923 0.191 6.203 1.00 0.00 C ATOM 344 O ALA A 146 -1.786 0.972 5.799 1.00 0.00 O ATOM 345 CB ALA A 146 -0.345 -1.862 4.897 1.00 0.00 C ATOM 0 H ALA A 146 1.863 -1.349 5.851 1.00 0.00 H new ATOM 0 HA ALA A 146 0.083 0.155 4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.353 -1.854 4.482 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.346 -2.279 4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.329 -2.474 5.799 1.00 0.00 H new ATOM 351 N SER A 147 -0.796 -0.149 7.480 1.00 0.00 N ATOM 352 CA SER A 147 -1.684 0.383 8.507 1.00 0.00 C ATOM 353 C SER A 147 -1.622 1.907 8.548 1.00 0.00 C ATOM 354 O SER A 147 -2.599 2.568 8.898 1.00 0.00 O ATOM 355 CB SER A 147 -1.314 -0.190 9.876 1.00 0.00 C ATOM 356 OG SER A 147 -2.459 -0.326 10.699 1.00 0.00 O ATOM 0 H SER A 147 -0.085 -0.792 7.830 1.00 0.00 H new ATOM 0 HA SER A 147 -2.703 0.087 8.258 1.00 0.00 H new ATOM 0 HB2 SER A 147 -0.836 -1.161 9.750 1.00 0.00 H new ATOM 0 HB3 SER A 147 -0.588 0.462 10.362 1.00 0.00 H new ATOM 0 HG SER A 147 -2.196 -0.696 11.567 1.00 0.00 H new ATOM 362 N ALA A 148 -0.468 2.457 8.184 1.00 0.00 N ATOM 363 CA ALA A 148 -0.279 3.902 8.178 1.00 0.00 C ATOM 364 C ALA A 148 -0.723 4.516 6.853 1.00 0.00 C ATOM 365 O ALA A 148 -0.957 5.722 6.767 1.00 0.00 O ATOM 366 CB ALA A 148 1.177 4.242 8.456 1.00 0.00 C ATOM 0 H ALA A 148 0.350 1.923 7.889 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.901 4.326 8.967 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.306 5.324 8.449 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.462 3.849 9.432 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.808 3.797 7.687 1.00 0.00 H new ATOM 372 N ILE A 149 -0.837 3.684 5.821 1.00 0.00 N ATOM 373 CA ILE A 149 -1.252 4.156 4.505 1.00 0.00 C ATOM 374 C ILE A 149 -2.742 3.923 4.282 1.00 0.00 C ATOM 375 O ILE A 149 -3.300 2.926 4.741 1.00 0.00 O ATOM 376 CB ILE A 149 -0.460 3.460 3.380 1.00 0.00 C ATOM 377 CG1 ILE A 149 1.043 3.537 3.659 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.786 4.091 2.034 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.828 2.386 3.068 1.00 0.00 C ATOM 0 H ILE A 149 -0.648 2.683 5.871 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.045 5.226 4.475 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.751 2.410 3.348 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.431 4.474 3.259 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.203 3.560 4.737 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.219 3.589 1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -1.852 3.989 1.833 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.520 5.148 2.054 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.885 2.507 3.305 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.467 1.447 3.487 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.698 2.375 1.986 1.00 0.00 H new ATOM 495 N LEU A 158 -4.906 -1.210 -0.017 1.00 0.00 N ATOM 496 CA LEU A 158 -4.324 -0.151 -0.834 1.00 0.00 C ATOM 497 C LEU A 158 -3.641 -0.738 -2.065 1.00 0.00 C ATOM 498 O LEU A 158 -3.023 -1.801 -2.000 1.00 0.00 O ATOM 499 CB LEU A 158 -3.339 0.691 -0.011 1.00 0.00 C ATOM 500 CG LEU A 158 -1.889 0.195 0.014 1.00 0.00 C ATOM 501 CD1 LEU A 158 -0.954 1.306 0.462 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.758 -1.012 0.928 1.00 0.00 C ATOM 0 HA LEU A 158 -5.128 0.504 -1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.347 1.709 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.703 0.740 1.015 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.608 -0.104 -0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 158 0.071 0.936 0.474 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.029 2.145 -0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.233 1.635 1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.723 -1.352 0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -2.056 -0.736 1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.401 -1.814 0.566 1.00 0.00 H new ATOM 514 N THR A 159 -3.763 -0.041 -3.187 1.00 0.00 N ATOM 515 CA THR A 159 -3.166 -0.488 -4.439 1.00 0.00 C ATOM 516 C THR A 159 -1.931 0.336 -4.773 1.00 0.00 C ATOM 517 O THR A 159 -1.588 1.272 -4.050 1.00 0.00 O ATOM 518 CB THR A 159 -4.188 -0.394 -5.571 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.302 0.938 -6.038 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.568 -0.859 -5.160 1.00 0.00 C ATOM 0 H THR A 159 -4.272 0.840 -3.256 1.00 0.00 H new ATOM 0 HA THR A 159 -2.861 -1.528 -4.323 1.00 0.00 H new ATOM 0 HB THR A 159 -3.816 -1.052 -6.356 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.666 1.504 -5.326 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.249 -0.768 -6.006 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.521 -1.900 -4.842 1.00 0.00 H new ATOM 0 HG23 THR A 159 -5.929 -0.244 -4.336 1.00 0.00 H new ATOM 528 N ARG A 160 -1.263 -0.013 -5.869 1.00 0.00 N ATOM 529 CA ARG A 160 -0.060 0.698 -6.285 1.00 0.00 C ATOM 530 C ARG A 160 -0.348 2.185 -6.452 1.00 0.00 C ATOM 531 O ARG A 160 0.531 3.023 -6.250 1.00 0.00 O ATOM 532 CB ARG A 160 0.472 0.119 -7.596 1.00 0.00 C ATOM 533 CG ARG A 160 1.869 0.601 -7.952 1.00 0.00 C ATOM 534 CD ARG A 160 2.905 -0.495 -7.758 1.00 0.00 C ATOM 535 NE ARG A 160 2.706 -1.607 -8.685 1.00 0.00 N ATOM 536 CZ ARG A 160 3.034 -1.565 -9.974 1.00 0.00 C ATOM 537 NH1 ARG A 160 3.578 -0.471 -10.493 1.00 0.00 N ATOM 538 NH2 ARG A 160 2.820 -2.622 -10.746 1.00 0.00 N ATOM 0 H ARG A 160 -1.534 -0.781 -6.483 1.00 0.00 H new ATOM 0 HA ARG A 160 0.697 0.574 -5.510 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.479 -0.969 -7.527 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.211 0.383 -8.404 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.885 0.939 -8.988 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.127 1.460 -7.333 1.00 0.00 H new ATOM 0 HD2 ARG A 160 3.903 -0.080 -7.899 1.00 0.00 H new ATOM 0 HD3 ARG A 160 2.855 -0.864 -6.733 1.00 0.00 H new ATOM 0 HE ARG A 160 2.291 -2.466 -8.323 1.00 0.00 H new ATOM 0 HH11 ARG A 160 3.747 0.344 -9.903 1.00 0.00 H new ATOM 0 HH12 ARG A 160 3.827 -0.445 -11.482 1.00 0.00 H new ATOM 0 HH21 ARG A 160 2.404 -3.466 -10.352 1.00 0.00 H new ATOM 0 HH22 ARG A 160 3.071 -2.591 -11.734 1.00 0.00 H new ATOM 552 N GLU A 161 -1.588 2.507 -6.802 1.00 0.00 N ATOM 553 CA GLU A 161 -1.992 3.895 -6.971 1.00 0.00 C ATOM 554 C GLU A 161 -2.136 4.571 -5.612 1.00 0.00 C ATOM 555 O GLU A 161 -1.852 5.760 -5.457 1.00 0.00 O ATOM 556 CB GLU A 161 -3.310 3.980 -7.743 1.00 0.00 C ATOM 557 CG GLU A 161 -3.377 5.153 -8.706 1.00 0.00 C ATOM 558 CD GLU A 161 -4.466 4.991 -9.747 1.00 0.00 C ATOM 559 OE1 GLU A 161 -4.379 4.041 -10.554 1.00 0.00 O ATOM 560 OE2 GLU A 161 -5.406 5.812 -9.757 1.00 0.00 O ATOM 0 H GLU A 161 -2.328 1.827 -6.974 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.221 4.412 -7.542 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.455 3.055 -8.300 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -4.133 4.057 -7.033 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -3.551 6.070 -8.144 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -2.415 5.263 -9.206 1.00 0.00 H new ATOM 567 N ASP A 162 -2.573 3.796 -4.623 1.00 0.00 N ATOM 568 CA ASP A 162 -2.746 4.312 -3.273 1.00 0.00 C ATOM 569 C ASP A 162 -1.392 4.528 -2.612 1.00 0.00 C ATOM 570 O ASP A 162 -1.181 5.516 -1.906 1.00 0.00 O ATOM 571 CB ASP A 162 -3.590 3.347 -2.438 1.00 0.00 C ATOM 572 CG ASP A 162 -5.042 3.325 -2.871 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.694 4.390 -2.816 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.529 2.244 -3.265 1.00 0.00 O ATOM 0 H ASP A 162 -2.813 2.811 -4.733 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.264 5.269 -3.333 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.175 2.342 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.531 3.633 -1.388 1.00 0.00 H new ATOM 579 N VAL A 163 -0.468 3.603 -2.856 1.00 0.00 N ATOM 580 CA VAL A 163 0.871 3.704 -2.291 1.00 0.00 C ATOM 581 C VAL A 163 1.660 4.791 -3.006 1.00 0.00 C ATOM 582 O VAL A 163 2.337 5.592 -2.369 1.00 0.00 O ATOM 583 CB VAL A 163 1.665 2.374 -2.365 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.360 2.093 -1.044 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.768 1.208 -2.738 1.00 0.00 C ATOM 0 H VAL A 163 -0.622 2.780 -3.438 1.00 0.00 H new ATOM 0 HA VAL A 163 0.741 3.951 -1.237 1.00 0.00 H new ATOM 0 HB VAL A 163 2.416 2.485 -3.147 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.912 1.156 -1.115 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.051 2.905 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.616 2.017 -0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.359 0.293 -2.780 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.017 1.099 -1.989 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.317 1.394 -3.713 1.00 0.00 H new ATOM 595 N GLU A 164 1.560 4.828 -4.334 1.00 0.00 N ATOM 596 CA GLU A 164 2.265 5.840 -5.112 1.00 0.00 C ATOM 597 C GLU A 164 1.816 7.231 -4.684 1.00 0.00 C ATOM 598 O GLU A 164 2.633 8.136 -4.515 1.00 0.00 O ATOM 599 CB GLU A 164 2.035 5.632 -6.615 1.00 0.00 C ATOM 600 CG GLU A 164 0.704 6.168 -7.118 1.00 0.00 C ATOM 601 CD GLU A 164 0.532 5.992 -8.614 1.00 0.00 C ATOM 602 OE1 GLU A 164 -0.153 6.831 -9.235 1.00 0.00 O ATOM 603 OE2 GLU A 164 1.083 5.015 -9.165 1.00 0.00 O ATOM 0 H GLU A 164 1.004 4.176 -4.887 1.00 0.00 H new ATOM 0 HA GLU A 164 3.334 5.744 -4.922 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.841 6.116 -7.166 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.093 4.566 -6.837 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.108 5.657 -6.600 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.625 7.226 -6.869 1.00 0.00 H new ATOM 610 N LYS A 165 0.511 7.385 -4.487 1.00 0.00 N ATOM 611 CA LYS A 165 -0.047 8.657 -4.050 1.00 0.00 C ATOM 612 C LYS A 165 0.456 8.983 -2.650 1.00 0.00 C ATOM 613 O LYS A 165 0.789 10.128 -2.344 1.00 0.00 O ATOM 614 CB LYS A 165 -1.577 8.606 -4.065 1.00 0.00 C ATOM 615 CG LYS A 165 -2.197 9.289 -5.274 1.00 0.00 C ATOM 616 CD LYS A 165 -2.900 8.292 -6.184 1.00 0.00 C ATOM 617 CE LYS A 165 -3.834 8.990 -7.157 1.00 0.00 C ATOM 618 NZ LYS A 165 -5.251 8.944 -6.700 1.00 0.00 N ATOM 0 H LYS A 165 -0.178 6.645 -4.623 1.00 0.00 H new ATOM 0 HA LYS A 165 0.276 9.439 -4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.898 7.564 -4.042 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.957 9.076 -3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -2.910 10.043 -4.940 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -1.421 9.810 -5.835 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -2.158 7.718 -6.739 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -3.466 7.583 -5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -3.525 10.028 -7.275 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -3.754 8.520 -8.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -5.855 9.431 -7.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -5.555 7.953 -6.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -5.333 9.415 -5.776 1.00 0.00 H new ATOM 632 N HIS A 166 0.520 7.955 -1.810 1.00 0.00 N ATOM 633 CA HIS A 166 0.998 8.104 -0.441 1.00 0.00 C ATOM 634 C HIS A 166 2.507 8.333 -0.432 1.00 0.00 C ATOM 635 O HIS A 166 3.037 9.048 0.418 1.00 0.00 O ATOM 636 CB HIS A 166 0.653 6.853 0.374 1.00 0.00 C ATOM 637 CG HIS A 166 1.279 6.820 1.735 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.562 7.003 2.899 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.563 6.618 2.114 1.00 0.00 C ATOM 640 CE1 HIS A 166 1.380 6.915 3.934 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.598 6.682 3.485 1.00 0.00 N ATOM 0 H HIS A 166 0.245 7.004 -2.056 1.00 0.00 H new ATOM 0 HA HIS A 166 0.509 8.967 0.010 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.430 6.789 0.482 1.00 0.00 H new ATOM 0 HB3 HIS A 166 0.970 5.971 -0.182 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.403 6.440 1.460 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.098 7.017 4.972 1.00 0.00 H new ATOM 0 HE2 HIS A 166 3.431 6.568 4.063 1.00 0.00 H new ATOM 650 N LEU A 167 3.187 7.713 -1.390 1.00 0.00 N ATOM 651 CA LEU A 167 4.633 7.829 -1.513 1.00 0.00 C ATOM 652 C LEU A 167 5.046 9.277 -1.753 1.00 0.00 C ATOM 653 O LEU A 167 6.081 9.729 -1.263 1.00 0.00 O ATOM 654 CB LEU A 167 5.132 6.947 -2.660 1.00 0.00 C ATOM 655 CG LEU A 167 5.278 5.460 -2.325 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.591 4.660 -3.580 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.361 5.259 -1.278 1.00 0.00 C ATOM 0 H LEU A 167 2.754 7.120 -2.098 1.00 0.00 H new ATOM 0 HA LEU A 167 5.084 7.495 -0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.444 7.048 -3.500 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.099 7.324 -2.993 1.00 0.00 H new ATOM 0 HG LEU A 167 4.333 5.101 -1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.692 3.605 -3.324 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.783 4.783 -4.301 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.524 5.018 -4.016 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.454 4.197 -1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.311 5.632 -1.661 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.096 5.803 -0.372 1.00 0.00 H new ATOM 669 N ALA A 168 4.230 9.999 -2.512 1.00 0.00 N ATOM 670 CA ALA A 168 4.508 11.396 -2.821 1.00 0.00 C ATOM 671 C ALA A 168 4.114 12.303 -1.661 1.00 0.00 C ATOM 672 O ALA A 168 4.749 13.329 -1.418 1.00 0.00 O ATOM 673 CB ALA A 168 3.778 11.811 -4.089 1.00 0.00 C ATOM 0 H ALA A 168 3.370 9.639 -2.925 1.00 0.00 H new ATOM 0 HA ALA A 168 5.581 11.501 -2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 168 3.995 12.857 -4.308 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.111 11.190 -4.920 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.704 11.685 -3.949 1.00 0.00 H new