USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 14 SER OG : rot -179:sc= -0.362 USER MOD Set 1.2: A 18 ASN : amide:sc= -0.305 K(o=-0.67,f=-0.033) USER MOD Set 2.1: A 4 CYS SG : rot 172:sc= -1.39 USER MOD Set 2.2: A 9 CYS SG : rot -172:sc= -1.59! USER MOD Set 2.3: A 22 HIS : no HD1:sc= -14.5! C(o=-21!,f=-17!) USER MOD Set 2.4: A 26 HIS : no HE2:sc= -3.96! C(o=-21!,f=-23!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.0081) USER MOD Single : A 5 THR OG1 : rot -53:sc= -0.164! USER MOD Single : A 8 CYS SG : rot -11:sc= 0.68 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.321 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -73:sc= -0.995 USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 3 16.326 -1.685 -2.141 1.00 0.00 N ATOM 21 CA GLN A 3 15.787 -0.297 -2.111 1.00 0.00 C ATOM 22 C GLN A 3 16.197 0.388 -0.803 1.00 0.00 C ATOM 23 O GLN A 3 16.361 -0.255 0.214 1.00 0.00 O ATOM 24 CB GLN A 3 14.270 -0.459 -2.181 1.00 0.00 C ATOM 25 CG GLN A 3 13.676 0.691 -2.993 1.00 0.00 C ATOM 26 CD GLN A 3 12.181 0.812 -2.693 1.00 0.00 C ATOM 27 OE1 GLN A 3 11.459 -0.165 -2.738 1.00 0.00 O ATOM 28 NE2 GLN A 3 11.681 1.978 -2.387 1.00 0.00 N ATOM 0 HA GLN A 3 16.165 0.317 -2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 3 14.016 -1.414 -2.641 1.00 0.00 H new ATOM 0 HB3 GLN A 3 13.847 -0.467 -1.177 1.00 0.00 H new ATOM 0 HG2 GLN A 3 14.183 1.624 -2.747 1.00 0.00 H new ATOM 0 HG3 GLN A 3 13.831 0.516 -4.058 1.00 0.00 H new ATOM 0 HE21 GLN A 3 12.286 2.798 -2.349 1.00 0.00 H new ATOM 0 HE22 GLN A 3 10.685 2.069 -2.186 1.00 0.00 H new ATOM 37 N CYS A 4 16.353 1.683 -0.809 1.00 0.00 N ATOM 38 CA CYS A 4 16.737 2.383 0.451 1.00 0.00 C ATOM 39 C CYS A 4 15.491 2.919 1.160 1.00 0.00 C ATOM 40 O CYS A 4 14.426 3.014 0.583 1.00 0.00 O ATOM 41 CB CYS A 4 17.629 3.544 0.021 1.00 0.00 C ATOM 42 SG CYS A 4 18.218 4.416 1.495 1.00 0.00 S ATOM 0 H CYS A 4 16.233 2.284 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 4 17.246 1.713 1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.474 3.174 -0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.074 4.226 -0.623 1.00 0.00 H new ATOM 0 HG CYS A 4 19.105 5.301 1.150 1.00 0.00 H new ATOM 47 N THR A 5 15.623 3.281 2.405 1.00 0.00 N ATOM 48 CA THR A 5 14.460 3.826 3.158 1.00 0.00 C ATOM 49 C THR A 5 14.956 4.525 4.422 1.00 0.00 C ATOM 50 O THR A 5 14.368 4.421 5.480 1.00 0.00 O ATOM 51 CB THR A 5 13.602 2.610 3.510 1.00 0.00 C ATOM 52 OG1 THR A 5 13.574 1.718 2.405 1.00 0.00 O ATOM 53 CG2 THR A 5 12.179 3.065 3.838 1.00 0.00 C ATOM 0 H THR A 5 16.492 3.222 2.936 1.00 0.00 H new ATOM 0 HA THR A 5 13.893 4.558 2.583 1.00 0.00 H new ATOM 0 HB THR A 5 14.027 2.103 4.376 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.294 2.203 1.600 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.568 2.198 4.089 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.202 3.750 4.686 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.751 3.572 2.974 1.00 0.00 H new ATOM 61 N PHE A 6 16.050 5.225 4.315 1.00 0.00 N ATOM 62 CA PHE A 6 16.612 5.923 5.502 1.00 0.00 C ATOM 63 C PHE A 6 16.884 7.397 5.201 1.00 0.00 C ATOM 64 O PHE A 6 17.237 7.765 4.098 1.00 0.00 O ATOM 65 CB PHE A 6 17.929 5.206 5.775 1.00 0.00 C ATOM 66 CG PHE A 6 18.680 5.931 6.866 1.00 0.00 C ATOM 67 CD1 PHE A 6 18.445 5.612 8.208 1.00 0.00 C ATOM 68 CD2 PHE A 6 19.613 6.923 6.536 1.00 0.00 C ATOM 69 CE1 PHE A 6 19.142 6.282 9.221 1.00 0.00 C ATOM 70 CE2 PHE A 6 20.309 7.594 7.549 1.00 0.00 C ATOM 71 CZ PHE A 6 20.074 7.273 8.891 1.00 0.00 C ATOM 0 H PHE A 6 16.581 5.344 3.452 1.00 0.00 H new ATOM 0 HA PHE A 6 15.924 5.898 6.347 1.00 0.00 H new ATOM 0 HB2 PHE A 6 17.739 4.175 6.073 1.00 0.00 H new ATOM 0 HB3 PHE A 6 18.531 5.170 4.867 1.00 0.00 H new ATOM 0 HD1 PHE A 6 17.725 4.848 8.463 1.00 0.00 H new ATOM 0 HD2 PHE A 6 19.795 7.170 5.501 1.00 0.00 H new ATOM 0 HE1 PHE A 6 18.961 6.034 10.256 1.00 0.00 H new ATOM 0 HE2 PHE A 6 21.027 8.359 7.295 1.00 0.00 H new ATOM 0 HZ PHE A 6 20.612 7.790 9.672 1.00 0.00 H new ATOM 95 N CYS A 8 17.060 11.199 4.120 1.00 0.00 N ATOM 96 CA CYS A 8 16.531 11.741 2.828 1.00 0.00 C ATOM 97 C CYS A 8 17.264 11.068 1.665 1.00 0.00 C ATOM 98 O CYS A 8 17.014 11.350 0.510 1.00 0.00 O ATOM 99 CB CYS A 8 16.829 13.240 2.862 1.00 0.00 C ATOM 100 SG CYS A 8 18.254 13.497 3.927 1.00 0.00 S ATOM 0 HA CYS A 8 15.465 11.555 2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.032 13.611 1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.967 13.792 3.238 1.00 0.00 H new ATOM 0 HG CYS A 8 18.517 12.399 4.572 1.00 0.00 H new ATOM 104 N CYS A 9 18.163 10.165 1.968 1.00 0.00 N ATOM 105 CA CYS A 9 18.907 9.458 0.892 1.00 0.00 C ATOM 106 C CYS A 9 17.933 8.590 0.105 1.00 0.00 C ATOM 107 O CYS A 9 17.756 8.758 -1.086 1.00 0.00 O ATOM 108 CB CYS A 9 19.930 8.587 1.631 1.00 0.00 C ATOM 109 SG CYS A 9 20.546 7.287 0.526 1.00 0.00 S ATOM 0 H CYS A 9 18.411 9.889 2.918 1.00 0.00 H new ATOM 0 HA CYS A 9 19.390 10.135 0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 9 20.759 9.202 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 9 19.471 8.140 2.513 1.00 0.00 H new ATOM 0 HG CYS A 9 21.273 6.450 1.204 1.00 0.00 H new ATOM 114 N GLY A 10 17.298 7.669 0.774 1.00 0.00 N ATOM 115 CA GLY A 10 16.321 6.777 0.082 1.00 0.00 C ATOM 116 C GLY A 10 16.845 6.403 -1.309 1.00 0.00 C ATOM 117 O GLY A 10 16.145 6.513 -2.296 1.00 0.00 O ATOM 0 H GLY A 10 17.412 7.494 1.772 1.00 0.00 H new ATOM 0 HA2 GLY A 10 16.158 5.875 0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 10 15.357 7.279 -0.006 1.00 0.00 H new ATOM 121 N LYS A 11 18.070 5.954 -1.396 1.00 0.00 N ATOM 122 CA LYS A 11 18.633 5.567 -2.723 1.00 0.00 C ATOM 123 C LYS A 11 18.022 4.245 -3.194 1.00 0.00 C ATOM 124 O LYS A 11 17.105 3.721 -2.596 1.00 0.00 O ATOM 125 CB LYS A 11 20.134 5.406 -2.483 1.00 0.00 C ATOM 126 CG LYS A 11 20.908 6.067 -3.625 1.00 0.00 C ATOM 127 CD LYS A 11 22.058 5.155 -4.058 1.00 0.00 C ATOM 128 CE LYS A 11 23.393 5.854 -3.791 1.00 0.00 C ATOM 129 NZ LYS A 11 24.148 5.739 -5.069 1.00 0.00 N ATOM 0 H LYS A 11 18.704 5.839 -0.606 1.00 0.00 H new ATOM 0 HA LYS A 11 18.418 6.308 -3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 11 20.411 5.859 -1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 11 20.391 4.349 -2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 11 20.243 6.256 -4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 21.297 7.033 -3.303 1.00 0.00 H new ATOM 0 HD2 LYS A 11 22.014 4.212 -3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 11 21.967 4.915 -5.117 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.244 6.897 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.931 5.379 -2.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 25.077 6.196 -4.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.280 4.735 -5.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.615 6.206 -5.830 1.00 0.00 H new ATOM 143 N ARG A 12 18.523 3.703 -4.267 1.00 0.00 N ATOM 144 CA ARG A 12 17.972 2.415 -4.779 1.00 0.00 C ATOM 145 C ARG A 12 19.027 1.309 -4.680 1.00 0.00 C ATOM 146 O ARG A 12 20.184 1.514 -4.988 1.00 0.00 O ATOM 147 CB ARG A 12 17.619 2.690 -6.241 1.00 0.00 C ATOM 148 CG ARG A 12 17.221 1.380 -6.926 1.00 0.00 C ATOM 149 CD ARG A 12 16.164 1.662 -7.995 1.00 0.00 C ATOM 150 NE ARG A 12 16.931 1.811 -9.263 1.00 0.00 N ATOM 151 CZ ARG A 12 16.304 1.816 -10.408 1.00 0.00 C ATOM 152 NH1 ARG A 12 15.214 2.518 -10.552 1.00 0.00 N ATOM 153 NH2 ARG A 12 16.768 1.119 -11.409 1.00 0.00 N ATOM 0 H ARG A 12 19.290 4.095 -4.813 1.00 0.00 H new ATOM 0 HA ARG A 12 17.108 2.079 -4.206 1.00 0.00 H new ATOM 0 HB2 ARG A 12 16.800 3.407 -6.300 1.00 0.00 H new ATOM 0 HB3 ARG A 12 18.471 3.137 -6.754 1.00 0.00 H new ATOM 0 HG2 ARG A 12 18.096 0.914 -7.379 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.831 0.677 -6.190 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.443 0.847 -8.063 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.601 2.567 -7.765 1.00 0.00 H new ATOM 0 HE ARG A 12 17.946 1.909 -9.237 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.851 3.063 -9.770 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.724 2.522 -11.447 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.621 0.570 -11.297 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.278 1.123 -12.304 1.00 0.00 H new ATOM 167 N PHE A 13 18.637 0.137 -4.256 1.00 0.00 N ATOM 168 CA PHE A 13 19.619 -0.977 -4.144 1.00 0.00 C ATOM 169 C PHE A 13 19.399 -1.988 -5.270 1.00 0.00 C ATOM 170 O PHE A 13 18.288 -2.214 -5.707 1.00 0.00 O ATOM 171 CB PHE A 13 19.352 -1.620 -2.783 1.00 0.00 C ATOM 172 CG PHE A 13 19.435 -0.575 -1.695 1.00 0.00 C ATOM 173 CD1 PHE A 13 20.110 0.629 -1.927 1.00 0.00 C ATOM 174 CD2 PHE A 13 18.841 -0.814 -0.450 1.00 0.00 C ATOM 175 CE1 PHE A 13 20.192 1.592 -0.916 1.00 0.00 C ATOM 176 CE2 PHE A 13 18.922 0.149 0.561 1.00 0.00 C ATOM 177 CZ PHE A 13 19.598 1.352 0.329 1.00 0.00 C ATOM 0 H PHE A 13 17.682 -0.096 -3.983 1.00 0.00 H new ATOM 0 HA PHE A 13 20.648 -0.626 -4.227 1.00 0.00 H new ATOM 0 HB2 PHE A 13 18.366 -2.085 -2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 13 20.079 -2.411 -2.596 1.00 0.00 H new ATOM 0 HD1 PHE A 13 20.568 0.815 -2.887 1.00 0.00 H new ATOM 0 HD2 PHE A 13 18.320 -1.743 -0.270 1.00 0.00 H new ATOM 0 HE1 PHE A 13 20.713 2.521 -1.096 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.463 -0.036 1.521 1.00 0.00 H new ATOM 0 HZ PHE A 13 19.662 2.095 1.110 1.00 0.00 H new ATOM 187 N SER A 14 20.449 -2.596 -5.744 1.00 0.00 N ATOM 188 CA SER A 14 20.304 -3.592 -6.844 1.00 0.00 C ATOM 189 C SER A 14 20.387 -5.016 -6.285 1.00 0.00 C ATOM 190 O SER A 14 19.530 -5.841 -6.533 1.00 0.00 O ATOM 191 CB SER A 14 21.477 -3.317 -7.784 1.00 0.00 C ATOM 192 OG SER A 14 22.550 -2.752 -7.042 1.00 0.00 O ATOM 0 H SER A 14 21.404 -2.447 -5.418 1.00 0.00 H new ATOM 0 HA SER A 14 19.344 -3.507 -7.353 1.00 0.00 H new ATOM 0 HB2 SER A 14 21.798 -4.242 -8.264 1.00 0.00 H new ATOM 0 HB3 SER A 14 21.170 -2.636 -8.578 1.00 0.00 H new ATOM 0 HG SER A 14 23.299 -2.561 -7.644 1.00 0.00 H new ATOM 198 N LEU A 15 21.413 -5.310 -5.534 1.00 0.00 N ATOM 199 CA LEU A 15 21.549 -6.680 -4.961 1.00 0.00 C ATOM 200 C LEU A 15 22.166 -6.608 -3.562 1.00 0.00 C ATOM 201 O LEU A 15 22.557 -5.555 -3.099 1.00 0.00 O ATOM 202 CB LEU A 15 22.480 -7.419 -5.926 1.00 0.00 C ATOM 203 CG LEU A 15 22.443 -8.922 -5.634 1.00 0.00 C ATOM 204 CD1 LEU A 15 20.991 -9.388 -5.519 1.00 0.00 C ATOM 205 CD2 LEU A 15 23.129 -9.677 -6.775 1.00 0.00 C ATOM 0 H LEU A 15 22.163 -4.662 -5.292 1.00 0.00 H new ATOM 0 HA LEU A 15 20.588 -7.184 -4.856 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.175 -7.232 -6.955 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.498 -7.044 -5.822 1.00 0.00 H new ATOM 0 HG LEU A 15 22.962 -9.122 -4.697 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.968 -10.458 -5.311 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.499 -8.850 -4.708 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.470 -9.189 -6.455 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.104 -10.747 -6.570 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.607 -9.475 -7.710 1.00 0.00 H new ATOM 0 HD23 LEU A 15 24.165 -9.348 -6.858 1.00 0.00 H new ATOM 217 N ASP A 16 22.247 -7.718 -2.883 1.00 0.00 N ATOM 218 CA ASP A 16 22.829 -7.713 -1.510 1.00 0.00 C ATOM 219 C ASP A 16 24.167 -6.967 -1.502 1.00 0.00 C ATOM 220 O ASP A 16 24.361 -6.035 -0.749 1.00 0.00 O ATOM 221 CB ASP A 16 23.014 -9.189 -1.159 1.00 0.00 C ATOM 222 CG ASP A 16 24.023 -9.329 -0.016 1.00 0.00 C ATOM 223 OD1 ASP A 16 24.113 -8.412 0.783 1.00 0.00 O ATOM 224 OD2 ASP A 16 24.687 -10.351 0.041 1.00 0.00 O ATOM 0 H ASP A 16 21.935 -8.629 -3.219 1.00 0.00 H new ATOM 0 HA ASP A 16 22.192 -7.204 -0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 16 22.058 -9.625 -0.868 1.00 0.00 H new ATOM 0 HB3 ASP A 16 23.363 -9.739 -2.033 1.00 0.00 H new ATOM 229 N PHE A 17 25.092 -7.356 -2.333 1.00 0.00 N ATOM 230 CA PHE A 17 26.398 -6.642 -2.350 1.00 0.00 C ATOM 231 C PHE A 17 26.152 -5.134 -2.403 1.00 0.00 C ATOM 232 O PHE A 17 26.612 -4.390 -1.560 1.00 0.00 O ATOM 233 CB PHE A 17 27.105 -7.121 -3.614 1.00 0.00 C ATOM 234 CG PHE A 17 28.591 -6.884 -3.481 1.00 0.00 C ATOM 235 CD1 PHE A 17 29.295 -7.437 -2.404 1.00 0.00 C ATOM 236 CD2 PHE A 17 29.264 -6.112 -4.435 1.00 0.00 C ATOM 237 CE1 PHE A 17 30.672 -7.216 -2.282 1.00 0.00 C ATOM 238 CE2 PHE A 17 30.641 -5.891 -4.313 1.00 0.00 C ATOM 239 CZ PHE A 17 31.345 -6.443 -3.236 1.00 0.00 C ATOM 0 H PHE A 17 25.003 -8.128 -2.994 1.00 0.00 H new ATOM 0 HA PHE A 17 26.997 -6.843 -1.462 1.00 0.00 H new ATOM 0 HB2 PHE A 17 26.908 -8.181 -3.774 1.00 0.00 H new ATOM 0 HB3 PHE A 17 26.718 -6.590 -4.484 1.00 0.00 H new ATOM 0 HD1 PHE A 17 28.776 -8.033 -1.668 1.00 0.00 H new ATOM 0 HD2 PHE A 17 28.721 -5.687 -5.266 1.00 0.00 H new ATOM 0 HE1 PHE A 17 31.215 -7.642 -1.452 1.00 0.00 H new ATOM 0 HE2 PHE A 17 31.160 -5.295 -5.049 1.00 0.00 H new ATOM 0 HZ PHE A 17 32.407 -6.273 -3.141 1.00 0.00 H new ATOM 249 N ASN A 18 25.413 -4.680 -3.377 1.00 0.00 N ATOM 250 CA ASN A 18 25.121 -3.222 -3.469 1.00 0.00 C ATOM 251 C ASN A 18 24.151 -2.829 -2.353 1.00 0.00 C ATOM 252 O ASN A 18 23.964 -1.666 -2.055 1.00 0.00 O ATOM 253 CB ASN A 18 24.472 -3.031 -4.841 1.00 0.00 C ATOM 254 CG ASN A 18 25.281 -3.786 -5.898 1.00 0.00 C ATOM 255 OD1 ASN A 18 26.491 -3.691 -5.936 1.00 0.00 O ATOM 256 ND2 ASN A 18 24.658 -4.538 -6.764 1.00 0.00 N ATOM 0 H ASN A 18 24.999 -5.254 -4.112 1.00 0.00 H new ATOM 0 HA ASN A 18 26.013 -2.605 -3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.445 -3.397 -4.824 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.428 -1.971 -5.090 1.00 0.00 H new ATOM 0 HD21 ASN A 18 25.188 -5.046 -7.473 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.642 -4.618 -6.732 1.00 0.00 H new ATOM 263 N LEU A 19 23.535 -3.800 -1.732 1.00 0.00 N ATOM 264 CA LEU A 19 22.578 -3.501 -0.630 1.00 0.00 C ATOM 265 C LEU A 19 23.335 -3.013 0.605 1.00 0.00 C ATOM 266 O LEU A 19 23.067 -1.951 1.130 1.00 0.00 O ATOM 267 CB LEU A 19 21.893 -4.833 -0.327 1.00 0.00 C ATOM 268 CG LEU A 19 20.694 -4.593 0.592 1.00 0.00 C ATOM 269 CD1 LEU A 19 21.197 -4.234 1.992 1.00 0.00 C ATOM 270 CD2 LEU A 19 19.858 -3.434 0.047 1.00 0.00 C ATOM 0 H LEU A 19 23.655 -4.791 -1.943 1.00 0.00 H new ATOM 0 HA LEU A 19 21.866 -2.723 -0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.566 -5.305 -1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.597 -5.517 0.147 1.00 0.00 H new ATOM 0 HG LEU A 19 20.083 -5.495 0.638 1.00 0.00 H new ATOM 0 HD11 LEU A 19 20.346 -4.062 2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 19 21.799 -5.054 2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 19 21.804 -3.330 1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 19 19.003 -3.263 0.701 1.00 0.00 H new ATOM 0 HD22 LEU A 19 20.469 -2.533 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 19 19.505 -3.680 -0.954 1.00 0.00 H new ATOM 282 N LYS A 20 24.281 -3.783 1.073 1.00 0.00 N ATOM 283 CA LYS A 20 25.051 -3.359 2.276 1.00 0.00 C ATOM 284 C LYS A 20 26.123 -2.348 1.873 1.00 0.00 C ATOM 285 O LYS A 20 26.445 -1.442 2.615 1.00 0.00 O ATOM 286 CB LYS A 20 25.689 -4.639 2.816 1.00 0.00 C ATOM 287 CG LYS A 20 26.776 -5.116 1.850 1.00 0.00 C ATOM 288 CD LYS A 20 27.102 -6.583 2.132 1.00 0.00 C ATOM 289 CE LYS A 20 28.239 -6.667 3.153 1.00 0.00 C ATOM 290 NZ LYS A 20 27.740 -7.592 4.208 1.00 0.00 N ATOM 0 H LYS A 20 24.552 -4.683 0.676 1.00 0.00 H new ATOM 0 HA LYS A 20 24.422 -2.879 3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.118 -4.456 3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.931 -5.413 2.937 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.439 -4.999 0.820 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.672 -4.505 1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.219 -7.096 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.390 -7.086 1.209 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.153 -7.046 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.472 -5.686 3.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.465 -7.701 4.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.873 -7.202 4.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.533 -8.520 3.786 1.00 0.00 H new ATOM 304 N THR A 21 26.665 -2.486 0.696 1.00 0.00 N ATOM 305 CA THR A 21 27.697 -1.525 0.242 1.00 0.00 C ATOM 306 C THR A 21 27.115 -0.110 0.296 1.00 0.00 C ATOM 307 O THR A 21 27.832 0.871 0.296 1.00 0.00 O ATOM 308 CB THR A 21 28.008 -1.953 -1.196 1.00 0.00 C ATOM 309 OG1 THR A 21 29.017 -2.952 -1.181 1.00 0.00 O ATOM 310 CG2 THR A 21 28.492 -0.754 -2.008 1.00 0.00 C ATOM 0 H THR A 21 26.435 -3.225 0.031 1.00 0.00 H new ATOM 0 HA THR A 21 28.597 -1.521 0.857 1.00 0.00 H new ATOM 0 HB THR A 21 27.102 -2.350 -1.654 1.00 0.00 H new ATOM 0 HG1 THR A 21 28.605 -3.835 -1.285 1.00 0.00 H new ATOM 0 HG21 THR A 21 28.710 -1.070 -3.028 1.00 0.00 H new ATOM 0 HG22 THR A 21 27.717 0.012 -2.023 1.00 0.00 H new ATOM 0 HG23 THR A 21 29.395 -0.347 -1.553 1.00 0.00 H new ATOM 318 N HIS A 22 25.814 -0.004 0.343 1.00 0.00 N ATOM 319 CA HIS A 22 25.178 1.341 0.400 1.00 0.00 C ATOM 320 C HIS A 22 24.663 1.636 1.808 1.00 0.00 C ATOM 321 O HIS A 22 25.201 2.457 2.520 1.00 0.00 O ATOM 322 CB HIS A 22 23.998 1.282 -0.572 1.00 0.00 C ATOM 323 CG HIS A 22 23.114 2.474 -0.326 1.00 0.00 C ATOM 324 ND1 HIS A 22 23.162 3.596 -1.133 1.00 0.00 N ATOM 325 CD2 HIS A 22 22.199 2.757 0.664 1.00 0.00 C ATOM 326 CE1 HIS A 22 22.311 4.503 -0.620 1.00 0.00 C ATOM 327 NE2 HIS A 22 21.699 4.043 0.470 1.00 0.00 N ATOM 0 H HIS A 22 25.166 -0.791 0.344 1.00 0.00 H new ATOM 0 HA HIS A 22 25.890 2.124 0.141 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.356 1.282 -1.602 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.436 0.359 -0.430 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.914 2.089 1.463 1.00 0.00 H new ATOM 0 HE1 HIS A 22 22.144 5.484 -1.040 1.00 0.00 H new ATOM 0 HE2 HIS A 22 21.009 4.530 1.042 1.00 0.00 H new ATOM 335 N VAL A 23 23.605 0.986 2.204 1.00 0.00 N ATOM 336 CA VAL A 23 23.034 1.250 3.554 1.00 0.00 C ATOM 337 C VAL A 23 24.141 1.310 4.613 1.00 0.00 C ATOM 338 O VAL A 23 23.968 1.887 5.668 1.00 0.00 O ATOM 339 CB VAL A 23 22.091 0.081 3.808 1.00 0.00 C ATOM 340 CG1 VAL A 23 22.855 -1.231 3.644 1.00 0.00 C ATOM 341 CG2 VAL A 23 21.529 0.185 5.225 1.00 0.00 C ATOM 0 H VAL A 23 23.111 0.284 1.652 1.00 0.00 H new ATOM 0 HA VAL A 23 22.519 2.209 3.606 1.00 0.00 H new ATOM 0 HB VAL A 23 21.269 0.107 3.093 1.00 0.00 H new ATOM 0 HG11 VAL A 23 22.182 -2.069 3.825 1.00 0.00 H new ATOM 0 HG12 VAL A 23 23.252 -1.297 2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 23 23.677 -1.265 4.359 1.00 0.00 H new ATOM 0 HG21 VAL A 23 20.853 -0.650 5.411 1.00 0.00 H new ATOM 0 HG22 VAL A 23 22.348 0.156 5.944 1.00 0.00 H new ATOM 0 HG23 VAL A 23 20.984 1.123 5.332 1.00 0.00 H new ATOM 351 N LYS A 24 25.276 0.722 4.344 1.00 0.00 N ATOM 352 CA LYS A 24 26.389 0.751 5.338 1.00 0.00 C ATOM 353 C LYS A 24 26.499 2.133 5.991 1.00 0.00 C ATOM 354 O LYS A 24 26.824 2.246 7.153 1.00 0.00 O ATOM 355 CB LYS A 24 27.649 0.435 4.533 1.00 0.00 C ATOM 356 CG LYS A 24 28.879 0.578 5.432 1.00 0.00 C ATOM 357 CD LYS A 24 29.096 -0.722 6.209 1.00 0.00 C ATOM 358 CE LYS A 24 30.265 -1.496 5.595 1.00 0.00 C ATOM 359 NZ LYS A 24 30.836 -2.287 6.721 1.00 0.00 N ATOM 0 H LYS A 24 25.481 0.223 3.479 1.00 0.00 H new ATOM 0 HA LYS A 24 26.230 0.038 6.147 1.00 0.00 H new ATOM 0 HB2 LYS A 24 27.593 -0.578 4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 24 27.728 1.110 3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 24 29.759 0.805 4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 24 28.743 1.409 6.124 1.00 0.00 H new ATOM 0 HD2 LYS A 24 29.302 -0.502 7.256 1.00 0.00 H new ATOM 0 HD3 LYS A 24 28.191 -1.329 6.183 1.00 0.00 H new ATOM 0 HE2 LYS A 24 29.928 -2.146 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 24 31.007 -0.820 5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 31.644 -2.845 6.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 31.155 -1.642 7.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 30.109 -2.927 7.100 1.00 0.00 H new ATOM 373 N ILE A 25 26.231 3.187 5.264 1.00 0.00 N ATOM 374 CA ILE A 25 26.324 4.548 5.878 1.00 0.00 C ATOM 375 C ILE A 25 25.240 4.701 6.941 1.00 0.00 C ATOM 376 O ILE A 25 25.520 4.910 8.104 1.00 0.00 O ATOM 377 CB ILE A 25 26.078 5.541 4.749 1.00 0.00 C ATOM 378 CG1 ILE A 25 26.827 5.105 3.490 1.00 0.00 C ATOM 379 CG2 ILE A 25 26.568 6.926 5.174 1.00 0.00 C ATOM 380 CD1 ILE A 25 25.822 4.915 2.357 1.00 0.00 C ATOM 0 H ILE A 25 25.955 3.167 4.282 1.00 0.00 H new ATOM 0 HA ILE A 25 27.293 4.712 6.350 1.00 0.00 H new ATOM 0 HB ILE A 25 25.010 5.576 4.534 1.00 0.00 H new ATOM 0 HG12 ILE A 25 27.569 5.855 3.214 1.00 0.00 H new ATOM 0 HG13 ILE A 25 27.366 4.176 3.675 1.00 0.00 H new ATOM 0 HG21 ILE A 25 26.393 7.637 4.367 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.027 7.246 6.064 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.635 6.883 5.394 1.00 0.00 H new ATOM 0 HD11 ILE A 25 26.347 4.604 1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 25 25.098 4.150 2.638 1.00 0.00 H new ATOM 0 HD13 ILE A 25 25.303 5.855 2.169 1.00 0.00 H new ATOM 392 N HIS A 26 24.001 4.580 6.552 1.00 0.00 N ATOM 393 CA HIS A 26 22.903 4.701 7.551 1.00 0.00 C ATOM 394 C HIS A 26 23.258 3.853 8.766 1.00 0.00 C ATOM 395 O HIS A 26 22.835 4.118 9.874 1.00 0.00 O ATOM 396 CB HIS A 26 21.650 4.160 6.857 1.00 0.00 C ATOM 397 CG HIS A 26 21.546 4.740 5.473 1.00 0.00 C ATOM 398 ND1 HIS A 26 22.248 5.873 5.091 1.00 0.00 N ATOM 399 CD2 HIS A 26 20.841 4.345 4.363 1.00 0.00 C ATOM 400 CE1 HIS A 26 21.953 6.116 3.800 1.00 0.00 C ATOM 401 NE2 HIS A 26 21.101 5.218 3.312 1.00 0.00 N ATOM 0 H HIS A 26 23.703 4.404 5.593 1.00 0.00 H new ATOM 0 HA HIS A 26 22.746 5.725 7.889 1.00 0.00 H new ATOM 0 HB2 HIS A 26 21.693 3.072 6.803 1.00 0.00 H new ATOM 0 HB3 HIS A 26 20.763 4.416 7.436 1.00 0.00 H new ATOM 0 HD1 HIS A 26 22.874 6.422 5.680 1.00 0.00 H new ATOM 0 HD2 HIS A 26 20.185 3.488 4.314 1.00 0.00 H new ATOM 0 HE1 HIS A 26 22.358 6.939 3.230 1.00 0.00 H new ATOM 409 N THR A 27 24.052 2.839 8.561 1.00 0.00 N ATOM 410 CA THR A 27 24.462 1.974 9.694 1.00 0.00 C ATOM 411 C THR A 27 25.840 2.410 10.198 1.00 0.00 C ATOM 412 O THR A 27 26.224 2.122 11.313 1.00 0.00 O ATOM 413 CB THR A 27 24.520 0.559 9.116 1.00 0.00 C ATOM 414 OG1 THR A 27 24.659 0.631 7.704 1.00 0.00 O ATOM 415 CG2 THR A 27 23.235 -0.192 9.467 1.00 0.00 C ATOM 0 H THR A 27 24.434 2.574 7.653 1.00 0.00 H new ATOM 0 HA THR A 27 23.775 2.033 10.538 1.00 0.00 H new ATOM 0 HB THR A 27 25.373 0.029 9.539 1.00 0.00 H new ATOM 0 HG1 THR A 27 23.808 0.908 7.305 1.00 0.00 H new ATOM 0 HG21 THR A 27 23.278 -1.200 9.054 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.131 -0.248 10.551 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.379 0.336 9.047 1.00 0.00 H new ATOM 423 N GLY A 28 26.586 3.107 9.380 1.00 0.00 N ATOM 424 CA GLY A 28 27.938 3.561 9.812 1.00 0.00 C ATOM 425 C GLY A 28 29.005 2.894 8.943 1.00 0.00 C ATOM 426 O GLY A 28 29.798 2.141 9.485 1.00 0.00 O ATOM 427 OXT GLY A 28 29.011 3.146 7.749 1.00 0.00 O ATOM 0 H GLY A 28 26.317 3.380 8.435 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.012 4.645 9.729 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.099 3.310 10.860 1.00 0.00 H new