USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot 159:sc= -0.0613 USER MOD Set 1.2: A 18 CYS SG : rot -39:sc= 0.824 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.85 K(o=-4.5,f=-8.6!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.43! C(o=-4.5!,f=-6.5!) USER MOD Single : A 13 HIS : no HD1:sc= -5.67! C(o=-5.7!,f=-5.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.103 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.61 X(o=-1.6,f=-2) USER MOD Single : A 30 GLN :FLIP amide:sc= -2.53! F(o=-4,f=-2.5!) USER MOD Single : A 32 GLN : amide:sc= -0.488 K(o=-0.49,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -7.454 -7.953 -5.285 1.00 0.00 N ATOM 103 CA ARG A 11 -8.039 -6.701 -5.751 1.00 0.00 C ATOM 104 C ARG A 11 -7.951 -6.593 -7.271 1.00 0.00 C ATOM 105 O ARG A 11 -7.006 -7.071 -7.898 1.00 0.00 O ATOM 106 CB ARG A 11 -7.331 -5.510 -5.103 1.00 0.00 C ATOM 107 CG ARG A 11 -7.641 -5.350 -3.623 1.00 0.00 C ATOM 108 CD ARG A 11 -6.766 -6.254 -2.769 1.00 0.00 C ATOM 109 NE ARG A 11 -6.940 -5.996 -1.343 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.186 -6.548 -0.398 1.00 0.00 C ATOM 111 NH1 ARG A 11 -5.211 -7.383 -0.728 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.407 -6.263 0.879 1.00 0.00 N ATOM 0 HA ARG A 11 -9.090 -6.691 -5.463 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.255 -5.625 -5.230 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.618 -4.598 -5.627 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.489 -4.312 -3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.691 -5.582 -3.443 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.006 -7.296 -2.981 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.720 -6.107 -3.039 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.681 -5.357 -1.056 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.038 -7.603 -1.709 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.634 -7.806 -0.001 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.156 -5.620 1.136 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.828 -6.687 1.604 1.00 0.00 H new ATOM 126 N PRO A 12 -8.960 -5.950 -7.878 1.00 0.00 N ATOM 127 CA PRO A 12 -9.019 -5.764 -9.331 1.00 0.00 C ATOM 128 C PRO A 12 -7.963 -4.786 -9.834 1.00 0.00 C ATOM 129 O PRO A 12 -7.819 -4.577 -11.039 1.00 0.00 O ATOM 130 CB PRO A 12 -10.424 -5.198 -9.558 1.00 0.00 C ATOM 131 CG PRO A 12 -10.781 -4.541 -8.270 1.00 0.00 C ATOM 132 CD PRO A 12 -10.119 -5.355 -7.192 1.00 0.00 C ATOM 0 HA PRO A 12 -8.825 -6.692 -9.869 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.435 -4.485 -10.382 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.133 -5.987 -9.810 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.432 -3.508 -8.249 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.862 -4.515 -8.131 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.813 -4.734 -6.350 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.788 -6.119 -6.797 1.00 0.00 H new ATOM 140 N HIS A 13 -7.226 -4.188 -8.903 1.00 0.00 N ATOM 141 CA HIS A 13 -6.181 -3.232 -9.253 1.00 0.00 C ATOM 142 C HIS A 13 -4.831 -3.676 -8.699 1.00 0.00 C ATOM 143 O HIS A 13 -4.717 -4.037 -7.527 1.00 0.00 O ATOM 144 CB HIS A 13 -6.533 -1.842 -8.719 1.00 0.00 C ATOM 145 CG HIS A 13 -7.996 -1.530 -8.779 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.620 -1.062 -9.916 1.00 0.00 N ATOM 147 CD2 HIS A 13 -8.961 -1.624 -7.834 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.905 -0.879 -9.667 1.00 0.00 C ATOM 149 NE2 HIS A 13 -10.137 -1.213 -8.411 1.00 0.00 N ATOM 0 H HIS A 13 -7.333 -4.348 -7.901 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.111 -3.189 -10.340 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.195 -1.763 -7.686 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.986 -1.093 -9.292 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.830 -1.960 -6.816 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.640 -0.518 -10.371 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.043 -1.172 -7.945 1.00 0.00 H new ATOM 157 N LYS A 14 -3.810 -3.647 -9.549 1.00 0.00 N ATOM 158 CA LYS A 14 -2.467 -4.046 -9.145 1.00 0.00 C ATOM 159 C LYS A 14 -1.416 -3.146 -9.789 1.00 0.00 C ATOM 160 O LYS A 14 -1.578 -2.698 -10.924 1.00 0.00 O ATOM 161 CB LYS A 14 -2.209 -5.504 -9.529 1.00 0.00 C ATOM 162 CG LYS A 14 -0.913 -6.062 -8.966 1.00 0.00 C ATOM 163 CD LYS A 14 -0.630 -7.458 -9.494 1.00 0.00 C ATOM 164 CE LYS A 14 0.087 -7.413 -10.834 1.00 0.00 C ATOM 165 NZ LYS A 14 0.194 -8.764 -11.451 1.00 0.00 N ATOM 0 H LYS A 14 -3.887 -3.351 -10.522 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.394 -3.944 -8.062 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.040 -6.116 -9.179 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.188 -5.586 -10.616 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.087 -5.400 -9.226 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.970 -6.088 -7.878 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.022 -8.004 -8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.567 -8.005 -9.600 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.448 -6.746 -11.510 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.085 -6.996 -10.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.689 -8.691 -12.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.727 -9.394 -10.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.759 -9.152 -11.604 1.00 0.00 H new ATOM 179 N CYS A 15 -0.338 -2.886 -9.057 1.00 0.00 N ATOM 180 CA CYS A 15 0.740 -2.041 -9.556 1.00 0.00 C ATOM 181 C CYS A 15 1.726 -2.854 -10.390 1.00 0.00 C ATOM 182 O CYS A 15 1.769 -4.080 -10.299 1.00 0.00 O ATOM 183 CB CYS A 15 1.472 -1.371 -8.391 1.00 0.00 C ATOM 184 SG CYS A 15 2.673 -0.100 -8.900 1.00 0.00 S ATOM 0 H CYS A 15 -0.188 -3.249 -8.116 1.00 0.00 H new ATOM 0 HA CYS A 15 0.301 -1.272 -10.191 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.737 -0.916 -7.728 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.991 -2.136 -7.814 1.00 0.00 H new ATOM 0 HG CYS A 15 2.901 0.705 -7.905 1.00 0.00 H new ATOM 189 N ASN A 16 2.517 -2.160 -11.203 1.00 0.00 N ATOM 190 CA ASN A 16 3.503 -2.817 -12.054 1.00 0.00 C ATOM 191 C ASN A 16 4.918 -2.571 -11.538 1.00 0.00 C ATOM 192 O ASN A 16 5.763 -3.464 -11.566 1.00 0.00 O ATOM 193 CB ASN A 16 3.379 -2.315 -13.494 1.00 0.00 C ATOM 194 CG ASN A 16 4.589 -2.671 -14.336 1.00 0.00 C ATOM 195 OD1 ASN A 16 5.557 -1.913 -14.402 1.00 0.00 O ATOM 196 ND2 ASN A 16 4.538 -3.828 -14.985 1.00 0.00 N ATOM 0 H ASN A 16 2.494 -1.144 -11.290 1.00 0.00 H new ATOM 0 HA ASN A 16 3.309 -3.889 -12.032 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.485 -2.741 -13.949 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.249 -1.233 -13.489 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.322 -4.121 -15.568 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.715 -4.424 -14.901 1.00 0.00 H new ATOM 203 N GLU A 17 5.166 -1.353 -11.066 1.00 0.00 N ATOM 204 CA GLU A 17 6.478 -0.989 -10.544 1.00 0.00 C ATOM 205 C GLU A 17 6.878 -1.906 -9.391 1.00 0.00 C ATOM 206 O GLU A 17 7.930 -2.545 -9.428 1.00 0.00 O ATOM 207 CB GLU A 17 6.480 0.467 -10.076 1.00 0.00 C ATOM 208 CG GLU A 17 6.285 1.469 -11.202 1.00 0.00 C ATOM 209 CD GLU A 17 4.835 1.595 -11.626 1.00 0.00 C ATOM 210 OE1 GLU A 17 4.102 2.395 -11.008 1.00 0.00 O ATOM 211 OE2 GLU A 17 4.433 0.893 -12.578 1.00 0.00 O ATOM 0 H GLU A 17 4.476 -0.602 -11.034 1.00 0.00 H new ATOM 0 HA GLU A 17 7.205 -1.105 -11.348 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.689 0.604 -9.338 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.424 0.677 -9.574 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.652 2.444 -10.883 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.886 1.167 -12.060 1.00 0.00 H new ATOM 218 N CYS A 18 6.031 -1.965 -8.369 1.00 0.00 N ATOM 219 CA CYS A 18 6.295 -2.802 -7.205 1.00 0.00 C ATOM 220 C CYS A 18 5.440 -4.066 -7.238 1.00 0.00 C ATOM 221 O CYS A 18 5.933 -5.167 -7.000 1.00 0.00 O ATOM 222 CB CYS A 18 6.020 -2.022 -5.917 1.00 0.00 C ATOM 223 SG CYS A 18 4.315 -1.397 -5.776 1.00 0.00 S ATOM 0 H CYS A 18 5.156 -1.443 -8.323 1.00 0.00 H new ATOM 0 HA CYS A 18 7.345 -3.093 -7.229 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.231 -2.666 -5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.710 -1.180 -5.860 1.00 0.00 H new ATOM 0 HG CYS A 18 3.912 -0.970 -6.936 1.00 0.00 H new ATOM 228 N GLY A 19 4.155 -3.897 -7.536 1.00 0.00 N ATOM 229 CA GLY A 19 3.253 -5.032 -7.596 1.00 0.00 C ATOM 230 C GLY A 19 2.224 -5.013 -6.483 1.00 0.00 C ATOM 231 O GLY A 19 1.646 -6.046 -6.144 1.00 0.00 O ATOM 0 H GLY A 19 3.723 -2.995 -7.737 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.742 -5.036 -8.559 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.830 -5.955 -7.537 1.00 0.00 H new ATOM 235 N LYS A 20 1.995 -3.837 -5.910 1.00 0.00 N ATOM 236 CA LYS A 20 1.030 -3.687 -4.828 1.00 0.00 C ATOM 237 C LYS A 20 -0.388 -3.567 -5.376 1.00 0.00 C ATOM 238 O LYS A 20 -0.620 -2.901 -6.385 1.00 0.00 O ATOM 239 CB LYS A 20 1.367 -2.456 -3.983 1.00 0.00 C ATOM 240 CG LYS A 20 2.401 -2.723 -2.904 1.00 0.00 C ATOM 241 CD LYS A 20 2.538 -1.542 -1.958 1.00 0.00 C ATOM 242 CE LYS A 20 3.662 -1.757 -0.956 1.00 0.00 C ATOM 243 NZ LYS A 20 3.874 -0.561 -0.095 1.00 0.00 N ATOM 0 H LYS A 20 2.465 -2.972 -6.177 1.00 0.00 H new ATOM 0 HA LYS A 20 1.084 -4.577 -4.201 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.734 -1.666 -4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.454 -2.085 -3.516 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.118 -3.611 -2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.365 -2.933 -3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.729 -0.635 -2.532 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.599 -1.390 -1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.430 -2.619 -0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.584 -1.989 -1.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.648 -0.748 0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.120 0.256 -0.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.002 -0.355 0.433 1.00 0.00 H new ATOM 257 N SER A 21 -1.334 -4.216 -4.705 1.00 0.00 N ATOM 258 CA SER A 21 -2.730 -4.185 -5.127 1.00 0.00 C ATOM 259 C SER A 21 -3.561 -3.313 -4.190 1.00 0.00 C ATOM 260 O SER A 21 -3.331 -3.287 -2.981 1.00 0.00 O ATOM 261 CB SER A 21 -3.305 -5.602 -5.167 1.00 0.00 C ATOM 262 OG SER A 21 -3.400 -6.151 -3.864 1.00 0.00 O ATOM 0 H SER A 21 -1.159 -4.770 -3.867 1.00 0.00 H new ATOM 0 HA SER A 21 -2.772 -3.756 -6.128 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.291 -5.585 -5.630 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.673 -6.237 -5.787 1.00 0.00 H new ATOM 0 HG SER A 21 -3.772 -7.056 -3.917 1.00 0.00 H new ATOM 268 N PHE A 22 -4.528 -2.600 -4.758 1.00 0.00 N ATOM 269 CA PHE A 22 -5.394 -1.726 -3.976 1.00 0.00 C ATOM 270 C PHE A 22 -6.863 -2.065 -4.210 1.00 0.00 C ATOM 271 O PHE A 22 -7.255 -2.445 -5.313 1.00 0.00 O ATOM 272 CB PHE A 22 -5.133 -0.262 -4.334 1.00 0.00 C ATOM 273 CG PHE A 22 -3.726 0.182 -4.054 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.701 -0.123 -4.935 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.428 0.905 -2.910 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.405 0.284 -4.681 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.134 1.315 -2.651 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.121 1.004 -3.537 1.00 0.00 C ATOM 0 H PHE A 22 -4.731 -2.610 -5.757 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.168 -1.881 -2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.350 -0.111 -5.392 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.823 0.369 -3.774 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.918 -0.686 -5.831 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.216 1.151 -2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.615 0.039 -5.376 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.915 1.878 -1.756 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.109 1.323 -3.336 1.00 0.00 H new ATOM 288 N ILE A 23 -7.670 -1.924 -3.164 1.00 0.00 N ATOM 289 CA ILE A 23 -9.096 -2.215 -3.255 1.00 0.00 C ATOM 290 C ILE A 23 -9.754 -1.396 -4.360 1.00 0.00 C ATOM 291 O ILE A 23 -10.465 -1.937 -5.207 1.00 0.00 O ATOM 292 CB ILE A 23 -9.815 -1.929 -1.923 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.220 -2.786 -0.803 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.307 -2.189 -2.060 1.00 0.00 C ATOM 295 CD1 ILE A 23 -7.995 -2.175 -0.161 1.00 0.00 C ATOM 0 H ILE A 23 -7.361 -1.610 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.188 -3.276 -3.488 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.671 -0.879 -1.668 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.979 -2.947 -0.038 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.960 -3.765 -1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.801 -1.982 -1.111 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.720 -1.540 -2.833 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.471 -3.231 -2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.627 -2.836 0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.219 -2.039 -0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.254 -1.209 0.271 1.00 0.00 H new ATOM 307 N GLN A 24 -9.510 -0.090 -4.347 1.00 0.00 N ATOM 308 CA GLN A 24 -10.079 0.803 -5.349 1.00 0.00 C ATOM 309 C GLN A 24 -8.991 1.361 -6.261 1.00 0.00 C ATOM 310 O GLN A 24 -7.867 1.609 -5.824 1.00 0.00 O ATOM 311 CB GLN A 24 -10.831 1.951 -4.673 1.00 0.00 C ATOM 312 CG GLN A 24 -11.948 1.486 -3.752 1.00 0.00 C ATOM 313 CD GLN A 24 -12.847 2.623 -3.307 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.411 3.769 -3.200 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.111 2.310 -3.044 1.00 0.00 N ATOM 0 H GLN A 24 -8.922 0.373 -3.654 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.778 0.228 -5.956 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.124 2.550 -4.099 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.251 2.601 -5.440 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.547 0.733 -4.264 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.515 1.006 -2.875 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.430 1.346 -3.146 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.763 3.033 -2.740 1.00 0.00 H new ATOM 324 N SER A 25 -9.332 1.556 -7.531 1.00 0.00 N ATOM 325 CA SER A 25 -8.383 2.080 -8.506 1.00 0.00 C ATOM 326 C SER A 25 -7.803 3.411 -8.037 1.00 0.00 C ATOM 327 O SER A 25 -6.586 3.583 -7.974 1.00 0.00 O ATOM 328 CB SER A 25 -9.061 2.257 -9.866 1.00 0.00 C ATOM 329 OG SER A 25 -8.245 3.006 -10.749 1.00 0.00 O ATOM 0 H SER A 25 -10.259 1.359 -7.909 1.00 0.00 H new ATOM 0 HA SER A 25 -7.568 1.363 -8.605 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.271 1.280 -10.301 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.019 2.761 -9.736 1.00 0.00 H new ATOM 0 HG SER A 25 -8.700 3.104 -11.611 1.00 0.00 H new ATOM 335 N ALA A 26 -8.684 4.351 -7.710 1.00 0.00 N ATOM 336 CA ALA A 26 -8.261 5.667 -7.246 1.00 0.00 C ATOM 337 C ALA A 26 -7.044 5.561 -6.333 1.00 0.00 C ATOM 338 O ALA A 26 -6.112 6.360 -6.429 1.00 0.00 O ATOM 339 CB ALA A 26 -9.404 6.365 -6.526 1.00 0.00 C ATOM 0 H ALA A 26 -9.695 4.226 -7.758 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.979 6.259 -8.117 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.074 7.346 -6.185 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.246 6.482 -7.208 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.712 5.768 -5.668 1.00 0.00 H new ATOM 345 N HIS A 27 -7.059 4.570 -5.447 1.00 0.00 N ATOM 346 CA HIS A 27 -5.955 4.361 -4.516 1.00 0.00 C ATOM 347 C HIS A 27 -4.663 4.050 -5.266 1.00 0.00 C ATOM 348 O HIS A 27 -3.592 4.542 -4.908 1.00 0.00 O ATOM 349 CB HIS A 27 -6.285 3.222 -3.550 1.00 0.00 C ATOM 350 CG HIS A 27 -7.585 3.406 -2.829 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.325 2.354 -2.333 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.275 4.528 -2.520 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.415 2.821 -1.751 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.409 4.138 -1.850 1.00 0.00 N ATOM 0 H HIS A 27 -7.822 3.900 -5.354 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.812 5.280 -3.948 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.316 2.284 -4.104 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.482 3.133 -2.818 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.988 5.542 -2.756 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.181 2.227 -1.275 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.129 4.763 -1.488 1.00 0.00 H new ATOM 362 N LEU A 28 -4.771 3.230 -6.305 1.00 0.00 N ATOM 363 CA LEU A 28 -3.611 2.853 -7.106 1.00 0.00 C ATOM 364 C LEU A 28 -3.110 4.035 -7.929 1.00 0.00 C ATOM 365 O LEU A 28 -1.942 4.415 -7.840 1.00 0.00 O ATOM 366 CB LEU A 28 -3.962 1.685 -8.029 1.00 0.00 C ATOM 367 CG LEU A 28 -2.855 1.223 -8.977 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.696 0.627 -8.194 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.398 0.215 -9.980 1.00 0.00 C ATOM 0 H LEU A 28 -5.650 2.813 -6.613 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.816 2.545 -6.427 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.262 0.838 -7.412 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.829 1.967 -8.626 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.488 2.090 -9.526 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.918 0.304 -8.885 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.290 1.378 -7.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.048 -0.229 -7.618 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.596 -0.103 -10.647 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.793 -0.651 -9.448 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.194 0.676 -10.564 1.00 0.00 H new ATOM 381 N ILE A 29 -4.001 4.613 -8.728 1.00 0.00 N ATOM 382 CA ILE A 29 -3.649 5.753 -9.565 1.00 0.00 C ATOM 383 C ILE A 29 -2.835 6.778 -8.783 1.00 0.00 C ATOM 384 O ILE A 29 -1.968 7.451 -9.339 1.00 0.00 O ATOM 385 CB ILE A 29 -4.904 6.439 -10.138 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.726 5.444 -10.959 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.511 7.639 -10.987 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.089 5.967 -11.354 1.00 0.00 C ATOM 0 H ILE A 29 -4.971 4.311 -8.813 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.048 5.367 -10.388 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.518 6.791 -9.309 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.171 5.183 -11.860 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.851 4.526 -10.384 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.408 8.113 -11.385 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.964 8.355 -10.374 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.879 7.310 -11.812 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.616 5.209 -11.934 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.663 6.202 -10.457 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.972 6.868 -11.956 1.00 0.00 H new ATOM 400 N GLN A 30 -3.120 6.890 -7.490 1.00 0.00 N ATOM 401 CA GLN A 30 -2.413 7.833 -6.631 1.00 0.00 C ATOM 402 C GLN A 30 -1.114 7.227 -6.112 1.00 0.00 C ATOM 403 O GLN A 30 -0.145 7.941 -5.851 1.00 0.00 O ATOM 404 CB GLN A 30 -3.301 8.249 -5.456 1.00 0.00 C ATOM 405 CG GLN A 30 -4.282 9.358 -5.799 1.00 0.00 C ATOM 406 CD GLN A 30 -4.905 9.184 -7.170 1.00 0.00 C ATOM 407 OE1 GLN A 30 -4.200 9.631 -8.202 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 -6.008 8.652 -7.300 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.835 6.340 -7.014 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.170 8.715 -7.224 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.857 7.379 -5.105 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.668 8.577 -4.631 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.070 9.386 -5.047 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.768 10.318 -5.757 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.515 8.323 -6.479 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.414 8.541 -8.229 1.00 0.00 H new ATOM 417 N HIS A 31 -1.100 5.906 -5.963 1.00 0.00 N ATOM 418 CA HIS A 31 0.082 5.204 -5.475 1.00 0.00 C ATOM 419 C HIS A 31 1.172 5.168 -6.542 1.00 0.00 C ATOM 420 O HIS A 31 2.286 5.641 -6.319 1.00 0.00 O ATOM 421 CB HIS A 31 -0.283 3.780 -5.054 1.00 0.00 C ATOM 422 CG HIS A 31 0.880 2.836 -5.063 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.873 2.857 -4.107 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.205 1.839 -5.919 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.759 1.914 -4.375 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.376 1.282 -5.470 1.00 0.00 N ATOM 0 H HIS A 31 -1.893 5.300 -6.173 1.00 0.00 H new ATOM 0 HA HIS A 31 0.464 5.745 -4.609 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.712 3.805 -4.052 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.055 3.399 -5.723 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.646 1.538 -6.793 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.645 1.697 -3.797 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.870 0.506 -5.910 1.00 0.00 H new ATOM 434 N GLN A 32 0.842 4.605 -7.699 1.00 0.00 N ATOM 435 CA GLN A 32 1.794 4.507 -8.799 1.00 0.00 C ATOM 436 C GLN A 32 2.662 5.758 -8.882 1.00 0.00 C ATOM 437 O GLN A 32 3.793 5.711 -9.366 1.00 0.00 O ATOM 438 CB GLN A 32 1.057 4.295 -10.123 1.00 0.00 C ATOM 439 CG GLN A 32 0.373 2.941 -10.229 1.00 0.00 C ATOM 440 CD GLN A 32 -0.176 2.672 -11.616 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.016 3.466 -12.537 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.864 1.547 -11.772 1.00 0.00 N ATOM 0 H GLN A 32 -0.077 4.210 -7.899 1.00 0.00 H new ATOM 0 HA GLN A 32 2.441 3.650 -8.610 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.311 5.080 -10.243 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.766 4.400 -10.945 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.084 2.158 -9.965 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.440 2.891 -9.505 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.999 0.918 -10.981 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.258 1.312 -12.683 1.00 0.00 H new ATOM 451 N ARG A 33 2.125 6.877 -8.405 1.00 0.00 N ATOM 452 CA ARG A 33 2.850 8.141 -8.427 1.00 0.00 C ATOM 453 C ARG A 33 4.170 8.024 -7.671 1.00 0.00 C ATOM 454 O ARG A 33 5.219 8.441 -8.165 1.00 0.00 O ATOM 455 CB ARG A 33 1.996 9.253 -7.814 1.00 0.00 C ATOM 456 CG ARG A 33 0.822 9.669 -8.685 1.00 0.00 C ATOM 457 CD ARG A 33 0.032 10.803 -8.050 1.00 0.00 C ATOM 458 NE ARG A 33 0.811 12.035 -7.968 1.00 0.00 N ATOM 459 CZ ARG A 33 1.640 12.315 -6.968 1.00 0.00 C ATOM 460 NH1 ARG A 33 1.796 11.455 -5.971 1.00 0.00 N ATOM 461 NH2 ARG A 33 2.315 13.458 -6.964 1.00 0.00 N ATOM 0 H ARG A 33 1.191 6.933 -7.999 1.00 0.00 H new ATOM 0 HA ARG A 33 3.067 8.389 -9.466 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.620 8.919 -6.847 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.626 10.123 -7.628 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.186 9.981 -9.664 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.166 8.813 -8.847 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.872 10.984 -8.631 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.285 10.508 -7.050 1.00 0.00 H new ATOM 0 HE ARG A 33 0.714 12.718 -8.719 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.279 10.576 -5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.433 11.673 -5.205 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.198 14.122 -7.729 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.951 13.672 -6.196 1.00 0.00 H new ATOM 475 N ILE A 34 4.111 7.455 -6.472 1.00 0.00 N ATOM 476 CA ILE A 34 5.302 7.283 -5.649 1.00 0.00 C ATOM 477 C ILE A 34 6.471 6.761 -6.476 1.00 0.00 C ATOM 478 O ILE A 34 7.632 6.916 -6.096 1.00 0.00 O ATOM 479 CB ILE A 34 5.042 6.314 -4.479 1.00 0.00 C ATOM 480 CG1 ILE A 34 4.908 4.881 -4.996 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.793 6.728 -3.716 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.405 3.837 -4.021 1.00 0.00 C ATOM 0 H ILE A 34 3.251 7.105 -6.049 1.00 0.00 H new ATOM 0 HA ILE A 34 5.554 8.265 -5.248 1.00 0.00 H new ATOM 0 HB ILE A 34 5.891 6.355 -3.796 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.861 4.683 -5.225 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.462 4.787 -5.930 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.623 6.034 -2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.925 7.735 -3.320 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.934 6.712 -4.387 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.279 2.845 -4.455 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.460 4.009 -3.810 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.834 3.903 -3.095 1.00 0.00 H new ATOM 494 N HIS A 35 6.157 6.144 -7.611 1.00 0.00 N ATOM 495 CA HIS A 35 7.183 5.601 -8.495 1.00 0.00 C ATOM 496 C HIS A 35 7.649 6.653 -9.496 1.00 0.00 C ATOM 497 O HIS A 35 8.833 6.988 -9.556 1.00 0.00 O ATOM 498 CB HIS A 35 6.650 4.375 -9.237 1.00 0.00 C ATOM 499 CG HIS A 35 6.379 3.205 -8.342 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.360 2.582 -7.600 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.229 2.544 -8.072 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.825 1.588 -6.913 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.533 1.545 -7.181 1.00 0.00 N ATOM 0 H HIS A 35 5.201 6.008 -7.940 1.00 0.00 H new ATOM 0 HA HIS A 35 8.035 5.304 -7.883 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.731 4.646 -9.756 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.371 4.080 -9.999 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.254 2.762 -8.481 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.354 0.924 -6.246 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.868 0.878 -6.789 1.00 0.00 H new