USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 18 ASN : amide:sc= 0.896 K(o=0.63,f=-11!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -0.268 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -162:sc= 1.17 (180deg=0) USER MOD Set 2.2: A 16 TYR OH : rot 165:sc= 0.993 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -42:sc= 2.22 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 1.03 K(o=1,f=-5.6!) USER MOD Single : A 22 ASN : amide:sc= 1.41 K(o=1.4,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.282 X(o=0.28,f=0) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.060 -2.264 3.322 1.00 0.00 N ATOM 80 CA TRP A 6 -5.809 -1.522 3.206 1.00 0.00 C ATOM 81 C TRP A 6 -4.816 -1.706 4.366 1.00 0.00 C ATOM 82 O TRP A 6 -5.172 -1.955 5.513 1.00 0.00 O ATOM 83 CB TRP A 6 -6.093 -0.035 2.996 1.00 0.00 C ATOM 84 CG TRP A 6 -6.684 0.340 1.676 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.989 0.530 1.370 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.947 0.656 0.464 1.00 0.00 C ATOM 87 NE1 TRP A 6 -8.099 0.981 0.066 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.856 1.151 -0.509 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.582 0.635 0.131 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.408 1.689 -1.721 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.137 1.075 -1.129 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.046 1.621 -2.046 1.00 0.00 C ATOM 0 HA TRP A 6 -5.313 -1.953 2.336 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.769 0.300 3.783 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.160 0.514 3.123 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.817 0.356 2.041 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.983 1.164 -0.408 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.864 0.276 0.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.107 2.153 -2.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.092 0.992 -1.390 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.698 1.988 -3.000 1.00 0.00 H new ATOM 103 N GLU A 7 -3.551 -1.485 4.012 1.00 0.00 N ATOM 104 CA GLU A 7 -2.344 -1.469 4.822 1.00 0.00 C ATOM 105 C GLU A 7 -1.384 -0.384 4.286 1.00 0.00 C ATOM 106 O GLU A 7 -1.512 0.073 3.145 1.00 0.00 O ATOM 107 CB GLU A 7 -1.657 -2.833 4.696 1.00 0.00 C ATOM 108 CG GLU A 7 -2.176 -3.918 5.644 1.00 0.00 C ATOM 109 CD GLU A 7 -1.180 -5.079 5.681 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.024 -4.852 6.113 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.512 -6.178 5.183 1.00 0.00 O ATOM 0 H GLU A 7 -3.327 -1.291 3.036 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.596 -1.260 5.862 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.771 -3.185 3.671 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.589 -2.701 4.871 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.311 -3.508 6.645 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.152 -4.272 5.310 1.00 0.00 H new ATOM 118 N LYS A 8 -0.385 0.010 5.089 1.00 0.00 N ATOM 119 CA LYS A 8 0.597 1.049 4.739 1.00 0.00 C ATOM 120 C LYS A 8 2.011 0.457 4.634 1.00 0.00 C ATOM 121 O LYS A 8 2.307 -0.573 5.251 1.00 0.00 O ATOM 122 CB LYS A 8 0.489 2.251 5.704 1.00 0.00 C ATOM 123 CG LYS A 8 -0.979 2.605 6.002 1.00 0.00 C ATOM 124 CD LYS A 8 -1.148 3.891 6.817 1.00 0.00 C ATOM 125 CE LYS A 8 -2.649 4.097 7.050 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.957 5.472 7.493 1.00 0.00 N ATOM 0 H LYS A 8 -0.233 -0.390 6.015 1.00 0.00 H new ATOM 0 HA LYS A 8 0.368 1.440 3.748 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.005 2.018 6.636 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.992 3.115 5.269 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.517 2.709 5.060 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.440 1.779 6.543 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.620 3.814 7.767 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.723 4.741 6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.191 3.883 6.129 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.000 3.388 7.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.902 5.494 7.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.250 5.778 8.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.936 6.113 6.675 1.00 0.00 H new ATOM 140 N ARG A 9 2.865 1.070 3.806 1.00 0.00 N ATOM 141 CA ARG A 9 4.203 0.587 3.427 1.00 0.00 C ATOM 142 C ARG A 9 5.170 1.750 3.175 1.00 0.00 C ATOM 143 O ARG A 9 4.754 2.884 2.949 1.00 0.00 O ATOM 144 CB ARG A 9 4.095 -0.265 2.148 1.00 0.00 C ATOM 145 CG ARG A 9 3.337 -1.596 2.278 1.00 0.00 C ATOM 146 CD ARG A 9 4.037 -2.568 3.236 1.00 0.00 C ATOM 147 NE ARG A 9 3.312 -3.844 3.345 1.00 0.00 N ATOM 148 CZ ARG A 9 2.385 -4.151 4.247 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.941 -3.323 5.157 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.835 -5.337 4.271 1.00 0.00 N ATOM 0 H ARG A 9 2.634 1.958 3.360 1.00 0.00 H new ATOM 0 HA ARG A 9 4.593 -0.010 4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.606 0.333 1.379 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.103 -0.479 1.793 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.325 -1.403 2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.247 -2.059 1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.052 -2.755 2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.119 -2.111 4.222 1.00 0.00 H new ATOM 0 HE ARG A 9 3.544 -4.564 2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.309 -2.373 5.205 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.227 -3.627 5.819 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.116 -6.043 3.591 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.125 -5.556 4.970 1.00 0.00 H new ATOM 164 N MET A 10 6.472 1.451 3.179 1.00 0.00 N ATOM 165 CA MET A 10 7.550 2.424 2.997 1.00 0.00 C ATOM 166 C MET A 10 8.358 2.130 1.726 1.00 0.00 C ATOM 167 O MET A 10 8.545 0.976 1.346 1.00 0.00 O ATOM 168 CB MET A 10 8.454 2.417 4.238 1.00 0.00 C ATOM 169 CG MET A 10 7.727 2.818 5.530 1.00 0.00 C ATOM 170 SD MET A 10 6.863 4.416 5.516 1.00 0.00 S ATOM 171 CE MET A 10 8.263 5.563 5.444 1.00 0.00 C ATOM 0 H MET A 10 6.813 0.499 3.313 1.00 0.00 H new ATOM 0 HA MET A 10 7.114 3.416 2.877 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.877 1.420 4.363 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.288 3.099 4.074 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.001 2.040 5.768 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.456 2.832 6.340 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.893 6.588 5.429 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.897 5.418 6.319 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.843 5.373 4.540 1.00 0.00 H new ATOM 181 N SER A 11 8.865 3.193 1.098 1.00 0.00 N ATOM 182 CA SER A 11 9.695 3.178 -0.114 1.00 0.00 C ATOM 183 C SER A 11 10.974 4.010 0.117 1.00 0.00 C ATOM 184 O SER A 11 11.344 4.837 -0.721 1.00 0.00 O ATOM 185 CB SER A 11 8.839 3.613 -1.325 1.00 0.00 C ATOM 186 OG SER A 11 9.629 4.119 -2.390 1.00 0.00 O ATOM 0 H SER A 11 8.700 4.140 1.438 1.00 0.00 H new ATOM 0 HA SER A 11 10.046 2.172 -0.345 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.257 2.762 -1.680 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.128 4.376 -1.009 1.00 0.00 H new ATOM 0 HG SER A 11 10.333 4.698 -2.029 1.00 0.00 H new ATOM 206 N ARG A 13 10.027 7.635 1.030 1.00 0.00 N ATOM 207 CA ARG A 13 8.600 7.684 0.695 1.00 0.00 C ATOM 208 C ARG A 13 7.762 6.732 1.549 1.00 0.00 C ATOM 209 O ARG A 13 8.256 5.729 2.064 1.00 0.00 O ATOM 210 CB ARG A 13 8.402 7.345 -0.787 1.00 0.00 C ATOM 211 CG ARG A 13 8.891 8.446 -1.734 1.00 0.00 C ATOM 212 CD ARG A 13 8.523 8.150 -3.198 1.00 0.00 C ATOM 213 NE ARG A 13 8.940 6.798 -3.621 1.00 0.00 N ATOM 214 CZ ARG A 13 8.904 6.286 -4.842 1.00 0.00 C ATOM 215 NH1 ARG A 13 8.549 6.991 -5.891 1.00 0.00 N ATOM 216 NH2 ARG A 13 9.222 5.026 -5.004 1.00 0.00 N ATOM 0 HA ARG A 13 8.258 8.698 0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.931 6.419 -1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.344 7.161 -0.972 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.456 9.400 -1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.973 8.547 -1.645 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.445 8.252 -3.327 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.993 8.891 -3.845 1.00 0.00 H new ATOM 0 HE ARG A 13 9.298 6.187 -2.887 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.288 7.971 -5.782 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.534 6.559 -6.815 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.490 4.460 -4.199 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.201 4.610 -5.935 1.00 0.00 H new ATOM 230 N VAL A 14 6.461 7.020 1.578 1.00 0.00 N ATOM 231 CA VAL A 14 5.386 6.185 2.132 1.00 0.00 C ATOM 232 C VAL A 14 4.367 5.887 1.024 1.00 0.00 C ATOM 233 O VAL A 14 4.133 6.735 0.163 1.00 0.00 O ATOM 234 CB VAL A 14 4.754 6.863 3.370 1.00 0.00 C ATOM 235 CG1 VAL A 14 4.128 8.234 3.064 1.00 0.00 C ATOM 236 CG2 VAL A 14 3.692 5.985 4.045 1.00 0.00 C ATOM 0 H VAL A 14 6.104 7.894 1.193 1.00 0.00 H new ATOM 0 HA VAL A 14 5.786 5.233 2.482 1.00 0.00 H new ATOM 0 HB VAL A 14 5.593 7.008 4.050 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.704 8.652 3.977 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.895 8.906 2.679 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.341 8.117 2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.281 6.509 4.908 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.892 5.771 3.336 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.147 5.050 4.371 1.00 0.00 H new ATOM 246 N TYR A 15 3.775 4.690 1.029 1.00 0.00 N ATOM 247 CA TYR A 15 2.707 4.288 0.113 1.00 0.00 C ATOM 248 C TYR A 15 1.713 3.341 0.795 1.00 0.00 C ATOM 249 O TYR A 15 1.957 2.854 1.900 1.00 0.00 O ATOM 250 CB TYR A 15 3.308 3.682 -1.163 1.00 0.00 C ATOM 251 CG TYR A 15 3.903 2.289 -1.058 1.00 0.00 C ATOM 252 CD1 TYR A 15 5.263 2.126 -0.729 1.00 0.00 C ATOM 253 CD2 TYR A 15 3.114 1.163 -1.366 1.00 0.00 C ATOM 254 CE1 TYR A 15 5.843 0.842 -0.736 1.00 0.00 C ATOM 255 CE2 TYR A 15 3.684 -0.124 -1.360 1.00 0.00 C ATOM 256 CZ TYR A 15 5.052 -0.286 -1.054 1.00 0.00 C ATOM 257 OH TYR A 15 5.600 -1.530 -1.041 1.00 0.00 O ATOM 0 H TYR A 15 4.033 3.955 1.688 1.00 0.00 H new ATOM 0 HA TYR A 15 2.140 5.173 -0.175 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.529 3.660 -1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.086 4.355 -1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.862 2.987 -0.471 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.069 1.288 -1.607 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.890 0.720 -0.499 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.075 -0.986 -1.589 1.00 0.00 H new ATOM 0 HH TYR A 15 4.918 -2.191 -1.282 1.00 0.00 H new ATOM 267 N TYR A 16 0.562 3.106 0.162 1.00 0.00 N ATOM 268 CA TYR A 16 -0.485 2.224 0.682 1.00 0.00 C ATOM 269 C TYR A 16 -0.638 1.003 -0.232 1.00 0.00 C ATOM 270 O TYR A 16 -0.486 1.104 -1.453 1.00 0.00 O ATOM 271 CB TYR A 16 -1.811 2.987 0.826 1.00 0.00 C ATOM 272 CG TYR A 16 -2.009 3.904 2.030 1.00 0.00 C ATOM 273 CD1 TYR A 16 -0.976 4.722 2.538 1.00 0.00 C ATOM 274 CD2 TYR A 16 -3.291 3.983 2.611 1.00 0.00 C ATOM 275 CE1 TYR A 16 -1.229 5.631 3.578 1.00 0.00 C ATOM 276 CE2 TYR A 16 -3.564 4.928 3.618 1.00 0.00 C ATOM 277 CZ TYR A 16 -2.538 5.777 4.081 1.00 0.00 C ATOM 278 OH TYR A 16 -2.802 6.748 4.996 1.00 0.00 O ATOM 0 H TYR A 16 0.328 3.528 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.198 1.874 1.674 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.943 3.590 -0.072 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.615 2.251 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.018 4.648 2.123 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.071 3.313 2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.422 6.217 3.992 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.557 5.003 4.035 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.771 6.879 5.063 1.00 0.00 H new ATOM 288 N PHE A 17 -0.978 -0.150 0.353 1.00 0.00 N ATOM 289 CA PHE A 17 -1.254 -1.407 -0.338 1.00 0.00 C ATOM 290 C PHE A 17 -2.496 -2.086 0.246 1.00 0.00 C ATOM 291 O PHE A 17 -2.832 -1.891 1.409 1.00 0.00 O ATOM 292 CB PHE A 17 -0.005 -2.297 -0.272 1.00 0.00 C ATOM 293 CG PHE A 17 -0.234 -3.756 0.078 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.338 -4.131 1.430 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.423 -4.720 -0.932 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.676 -5.449 1.778 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.716 -6.050 -0.583 1.00 0.00 C ATOM 298 CZ PHE A 17 -0.847 -6.414 0.768 1.00 0.00 C ATOM 0 H PHE A 17 -1.072 -0.233 1.365 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.478 -1.217 -1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.498 -2.252 -1.238 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.679 -1.872 0.463 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.157 -3.401 2.205 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.343 -4.438 -1.971 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.804 -5.721 2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.841 -6.794 -1.356 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.079 -7.435 1.031 1.00 0.00 H new ATOM 308 N ASN A 18 -3.177 -2.894 -0.561 1.00 0.00 N ATOM 309 CA ASN A 18 -4.408 -3.568 -0.154 1.00 0.00 C ATOM 310 C ASN A 18 -4.213 -5.079 0.031 1.00 0.00 C ATOM 311 O ASN A 18 -3.899 -5.782 -0.920 1.00 0.00 O ATOM 312 CB ASN A 18 -5.498 -3.221 -1.170 1.00 0.00 C ATOM 313 CG ASN A 18 -6.887 -3.583 -0.669 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.117 -4.660 -0.143 1.00 0.00 O ATOM 315 ND2 ASN A 18 -7.878 -2.745 -0.886 1.00 0.00 N ATOM 0 H ASN A 18 -2.891 -3.101 -1.518 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.716 -3.213 0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.460 -2.154 -1.391 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.302 -3.747 -2.104 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.828 -2.998 -0.615 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.696 -1.843 -1.325 1.00 0.00 H new ATOM 322 N HIS A 19 -4.487 -5.603 1.230 1.00 0.00 N ATOM 323 CA HIS A 19 -4.355 -7.030 1.550 1.00 0.00 C ATOM 324 C HIS A 19 -5.408 -7.904 0.846 1.00 0.00 C ATOM 325 O HIS A 19 -5.172 -9.097 0.654 1.00 0.00 O ATOM 326 CB HIS A 19 -4.399 -7.179 3.081 1.00 0.00 C ATOM 327 CG HIS A 19 -3.734 -8.427 3.614 1.00 0.00 C ATOM 328 ND1 HIS A 19 -2.608 -8.441 4.412 1.00 0.00 N ATOM 329 CD2 HIS A 19 -4.122 -9.726 3.433 1.00 0.00 C ATOM 330 CE1 HIS A 19 -2.305 -9.718 4.703 1.00 0.00 C ATOM 331 NE2 HIS A 19 -3.214 -10.521 4.111 1.00 0.00 N ATOM 0 H HIS A 19 -4.811 -5.041 2.017 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.401 -7.395 1.170 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.921 -6.309 3.531 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.440 -7.173 3.403 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.092 -7.620 4.728 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.976 -10.067 2.867 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.474 -10.046 5.309 1.00 0.00 H new ATOM 340 N ILE A 20 -6.548 -7.328 0.446 1.00 0.00 N ATOM 341 CA ILE A 20 -7.653 -8.015 -0.235 1.00 0.00 C ATOM 342 C ILE A 20 -7.553 -7.806 -1.751 1.00 0.00 C ATOM 343 O ILE A 20 -7.388 -8.773 -2.491 1.00 0.00 O ATOM 344 CB ILE A 20 -9.020 -7.563 0.337 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.062 -7.759 1.873 1.00 0.00 C ATOM 346 CG2 ILE A 20 -10.163 -8.334 -0.351 1.00 0.00 C ATOM 347 CD1 ILE A 20 -10.365 -7.297 2.538 1.00 0.00 C ATOM 0 H ILE A 20 -6.733 -6.336 0.593 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.576 -9.086 -0.049 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.151 -6.500 0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.910 -8.815 2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.229 -7.216 2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.119 -8.009 0.058 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.141 -8.137 -1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.038 -9.403 -0.176 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.307 -7.471 3.612 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.512 -6.233 2.350 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.203 -7.858 2.124 1.00 0.00 H new ATOM 359 N THR A 21 -7.589 -6.552 -2.222 1.00 0.00 N ATOM 360 CA THR A 21 -7.568 -6.242 -3.667 1.00 0.00 C ATOM 361 C THR A 21 -6.167 -6.323 -4.287 1.00 0.00 C ATOM 362 O THR A 21 -6.047 -6.342 -5.509 1.00 0.00 O ATOM 363 CB THR A 21 -8.258 -4.905 -4.007 1.00 0.00 C ATOM 364 OG1 THR A 21 -7.524 -3.799 -3.550 1.00 0.00 O ATOM 365 CG2 THR A 21 -9.667 -4.786 -3.422 1.00 0.00 C ATOM 0 H THR A 21 -7.633 -5.728 -1.623 1.00 0.00 H new ATOM 0 HA THR A 21 -8.159 -7.033 -4.129 1.00 0.00 H new ATOM 0 HB THR A 21 -8.316 -4.904 -5.095 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.995 -2.973 -3.787 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.096 -3.823 -3.698 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.293 -5.588 -3.815 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.618 -4.863 -2.336 1.00 0.00 H new ATOM 373 N ASN A 22 -5.118 -6.428 -3.458 1.00 0.00 N ATOM 374 CA ASN A 22 -3.727 -6.710 -3.829 1.00 0.00 C ATOM 375 C ASN A 22 -3.139 -5.791 -4.907 1.00 0.00 C ATOM 376 O ASN A 22 -2.364 -6.202 -5.770 1.00 0.00 O ATOM 377 CB ASN A 22 -3.506 -8.224 -3.965 1.00 0.00 C ATOM 378 CG ASN A 22 -3.521 -8.880 -2.587 1.00 0.00 C ATOM 379 OD1 ASN A 22 -2.501 -8.963 -1.922 1.00 0.00 O ATOM 380 ND2 ASN A 22 -4.668 -9.297 -2.086 1.00 0.00 N ATOM 0 H ASN A 22 -5.227 -6.311 -2.451 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.081 -6.412 -3.003 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.284 -8.659 -4.592 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.554 -8.418 -4.459 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.701 -9.688 -1.144 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.522 -9.228 -2.640 1.00 0.00 H new ATOM 387 N ALA A 23 -3.481 -4.508 -4.778 1.00 0.00 N ATOM 388 CA ALA A 23 -2.914 -3.386 -5.509 1.00 0.00 C ATOM 389 C ALA A 23 -2.310 -2.379 -4.511 1.00 0.00 C ATOM 390 O ALA A 23 -2.534 -2.475 -3.299 1.00 0.00 O ATOM 391 CB ALA A 23 -4.013 -2.775 -6.385 1.00 0.00 C ATOM 0 H ALA A 23 -4.203 -4.213 -4.121 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.104 -3.704 -6.165 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.607 -1.931 -6.942 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.382 -3.527 -7.083 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.833 -2.433 -5.754 1.00 0.00 H new ATOM 397 N SER A 24 -1.541 -1.411 -5.017 1.00 0.00 N ATOM 398 CA SER A 24 -0.876 -0.378 -4.218 1.00 0.00 C ATOM 399 C SER A 24 -0.891 0.979 -4.927 1.00 0.00 C ATOM 400 O SER A 24 -1.174 1.054 -6.126 1.00 0.00 O ATOM 401 CB SER A 24 0.561 -0.810 -3.902 1.00 0.00 C ATOM 402 OG SER A 24 1.328 -0.890 -5.084 1.00 0.00 O ATOM 0 H SER A 24 -1.359 -1.322 -6.017 1.00 0.00 H new ATOM 0 HA SER A 24 -1.427 -0.261 -3.285 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.017 -0.098 -3.214 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.553 -1.778 -3.401 1.00 0.00 H new ATOM 0 HG SER A 24 2.242 -1.165 -4.863 1.00 0.00 H new ATOM 408 N GLN A 25 -0.660 2.068 -4.184 1.00 0.00 N ATOM 409 CA GLN A 25 -0.443 3.422 -4.718 1.00 0.00 C ATOM 410 C GLN A 25 0.082 4.378 -3.631 1.00 0.00 C ATOM 411 O GLN A 25 -0.030 4.107 -2.436 1.00 0.00 O ATOM 412 CB GLN A 25 -1.710 3.998 -5.399 1.00 0.00 C ATOM 413 CG GLN A 25 -3.035 3.811 -4.632 1.00 0.00 C ATOM 414 CD GLN A 25 -4.118 3.061 -5.413 1.00 0.00 C ATOM 415 OE1 GLN A 25 -5.272 3.471 -5.441 1.00 0.00 O ATOM 416 NE2 GLN A 25 -3.827 1.937 -6.039 1.00 0.00 N ATOM 0 H GLN A 25 -0.617 2.033 -3.166 1.00 0.00 H new ATOM 0 HA GLN A 25 0.322 3.333 -5.489 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.556 5.064 -5.564 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.813 3.535 -6.380 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.832 3.272 -3.707 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.420 4.791 -4.351 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.872 1.579 -6.027 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.557 1.426 -6.535 1.00 0.00 H new ATOM 425 N PHE A 26 0.663 5.505 -4.063 1.00 0.00 N ATOM 426 CA PHE A 26 1.179 6.562 -3.181 1.00 0.00 C ATOM 427 C PHE A 26 0.081 7.526 -2.698 1.00 0.00 C ATOM 428 O PHE A 26 0.247 8.166 -1.663 1.00 0.00 O ATOM 429 CB PHE A 26 2.304 7.320 -3.906 1.00 0.00 C ATOM 430 CG PHE A 26 3.531 6.470 -4.192 1.00 0.00 C ATOM 431 CD1 PHE A 26 3.624 5.724 -5.383 1.00 0.00 C ATOM 432 CD2 PHE A 26 4.568 6.395 -3.243 1.00 0.00 C ATOM 433 CE1 PHE A 26 4.725 4.879 -5.604 1.00 0.00 C ATOM 434 CE2 PHE A 26 5.669 5.548 -3.462 1.00 0.00 C ATOM 435 CZ PHE A 26 5.741 4.780 -4.636 1.00 0.00 C ATOM 0 H PHE A 26 0.790 5.712 -5.054 1.00 0.00 H new ATOM 0 HA PHE A 26 1.574 6.087 -2.283 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.918 7.712 -4.847 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.600 8.177 -3.301 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.847 5.802 -6.129 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.518 6.990 -2.343 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.791 4.306 -6.517 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.459 5.488 -2.728 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.576 4.114 -4.795 1.00 0.00 H new