USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 349 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 1 TYR OH : rot -151:sc= 0.00414 USER MOD Set 1.2: A 35 THR OG1 : rot -74:sc= 0.0569 USER MOD Single : A 1 TYR N :NH3+ 152:sc= 0.0181 (180deg=-0.518) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 12 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.699) USER MOD Single : A 21 GLN : amide:sc= -0.39 X(o=-0.39,f=-0.42) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 32 GLN : amide:sc= -0.483 X(o=-0.48,f=0) USER MOD Single : A 33 SER OG : rot -77:sc= 1.11 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.514 K(o=-0.51,f=-1.2) USER MOD Single : A 38 THR OG1 : rot -64:sc= 1.01 USER MOD Single : A 43 ASN : amide:sc= -0.0208 X(o=-0.021,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.870 6.837 -5.997 1.00 0.00 N ATOM 67 CA TYR A 1 1.676 6.535 -4.584 1.00 0.00 C ATOM 68 C TYR A 1 2.983 6.083 -3.939 1.00 0.00 C ATOM 69 O TYR A 1 3.000 5.164 -3.122 1.00 0.00 O ATOM 70 CB TYR A 1 0.610 5.452 -4.413 1.00 0.00 C ATOM 71 CG TYR A 1 -0.796 5.940 -4.679 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.411 6.847 -3.825 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.510 5.495 -5.785 1.00 0.00 C ATOM 74 CE1 TYR A 1 -2.696 7.295 -4.063 1.00 0.00 C ATOM 75 CE2 TYR A 1 -2.795 5.938 -6.032 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.384 6.838 -5.168 1.00 0.00 C ATOM 77 OH TYR A 1 -4.663 7.283 -5.410 1.00 0.00 O ATOM 0 H1 TYR A 1 0.980 6.678 -6.511 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.159 7.830 -6.103 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.610 6.218 -6.386 1.00 0.00 H new ATOM 0 HA TYR A 1 1.342 7.446 -4.087 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.832 4.625 -5.087 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.663 5.058 -3.398 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.875 7.208 -2.960 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.052 4.790 -6.463 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.159 7.999 -3.388 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.335 5.582 -6.897 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.167 6.589 -5.884 1.00 0.00 H new ATOM 87 N GLY A 2 4.078 6.739 -4.313 1.00 0.00 N ATOM 88 CA GLY A 2 5.375 6.392 -3.762 1.00 0.00 C ATOM 89 C GLY A 2 5.665 7.116 -2.463 1.00 0.00 C ATOM 90 O GLY A 2 5.900 6.486 -1.432 1.00 0.00 O ATOM 0 H GLY A 2 4.090 7.504 -4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.418 5.316 -3.592 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.151 6.631 -4.489 1.00 0.00 H new ATOM 94 N ALA A 3 5.651 8.444 -2.511 1.00 0.00 N ATOM 95 CA ALA A 3 5.915 9.255 -1.329 1.00 0.00 C ATOM 96 C ALA A 3 5.317 8.615 -0.080 1.00 0.00 C ATOM 97 O ALA A 3 5.883 8.709 1.009 1.00 0.00 O ATOM 98 CB ALA A 3 5.364 10.660 -1.519 1.00 0.00 C ATOM 0 H ALA A 3 5.459 8.981 -3.357 1.00 0.00 H new ATOM 0 HA ALA A 3 6.995 9.315 -1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.568 11.254 -0.629 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.841 11.124 -2.382 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.288 10.610 -1.682 1.00 0.00 H new ATOM 104 N TRP A 4 4.171 7.965 -0.245 1.00 0.00 N ATOM 105 CA TRP A 4 3.496 7.310 0.869 1.00 0.00 C ATOM 106 C TRP A 4 4.455 6.399 1.627 1.00 0.00 C ATOM 107 O TRP A 4 5.410 5.875 1.054 1.00 0.00 O ATOM 108 CB TRP A 4 2.298 6.503 0.365 1.00 0.00 C ATOM 109 CG TRP A 4 1.160 7.358 -0.103 1.00 0.00 C ATOM 110 CD1 TRP A 4 1.238 8.632 -0.591 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.227 7.003 -0.124 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.016 9.089 -0.914 1.00 0.00 N ATOM 113 CE2 TRP A 4 -0.932 8.108 -0.638 1.00 0.00 C ATOM 114 CE3 TRP A 4 -0.941 5.858 0.238 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -2.315 8.100 -0.796 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.314 5.851 0.082 1.00 0.00 C ATOM 117 CH2 TRP A 4 -2.989 6.966 -0.433 1.00 0.00 C ATOM 0 H TRP A 4 3.690 7.877 -1.140 1.00 0.00 H new ATOM 0 HA TRP A 4 3.143 8.083 1.551 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.621 5.860 -0.454 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.947 5.850 1.164 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.152 9.196 -0.706 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.231 10.010 -1.297 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.429 4.993 0.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.838 8.959 -1.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.876 4.972 0.361 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.062 6.929 -0.546 1.00 0.00 H new ATOM 128 N ALA A 5 4.195 6.215 2.917 1.00 0.00 N ATOM 129 CA ALA A 5 5.035 5.365 3.752 1.00 0.00 C ATOM 130 C ALA A 5 4.507 3.935 3.786 1.00 0.00 C ATOM 131 O ALA A 5 3.298 3.708 3.749 1.00 0.00 O ATOM 132 CB ALA A 5 5.123 5.931 5.162 1.00 0.00 C ATOM 0 H ALA A 5 3.409 6.643 3.407 1.00 0.00 H new ATOM 0 HA ALA A 5 6.034 5.345 3.317 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.753 5.286 5.774 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.554 6.932 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.125 5.981 5.597 1.00 0.00 H new ATOM 138 N ALA A 6 5.422 2.973 3.856 1.00 0.00 N ATOM 139 CA ALA A 6 5.047 1.564 3.896 1.00 0.00 C ATOM 140 C ALA A 6 3.797 1.353 4.742 1.00 0.00 C ATOM 141 O ALA A 6 2.914 0.577 4.377 1.00 0.00 O ATOM 142 CB ALA A 6 6.199 0.728 4.434 1.00 0.00 C ATOM 0 H ALA A 6 6.427 3.143 3.886 1.00 0.00 H new ATOM 0 HA ALA A 6 4.823 1.243 2.879 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.906 -0.322 4.459 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.068 0.847 3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.449 1.059 5.442 1.00 0.00 H new ATOM 148 N GLN A 7 3.729 2.047 5.873 1.00 0.00 N ATOM 149 CA GLN A 7 2.586 1.932 6.772 1.00 0.00 C ATOM 150 C GLN A 7 1.312 2.434 6.099 1.00 0.00 C ATOM 151 O GLN A 7 0.321 1.710 6.009 1.00 0.00 O ATOM 152 CB GLN A 7 2.841 2.720 8.058 1.00 0.00 C ATOM 153 CG GLN A 7 4.024 2.205 8.862 1.00 0.00 C ATOM 154 CD GLN A 7 4.316 3.057 10.081 1.00 0.00 C ATOM 155 OE1 GLN A 7 4.309 4.287 10.010 1.00 0.00 O ATOM 156 NE2 GLN A 7 4.575 2.407 11.210 1.00 0.00 N ATOM 0 H GLN A 7 4.451 2.695 6.189 1.00 0.00 H new ATOM 0 HA GLN A 7 2.454 0.879 7.019 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.012 3.766 7.805 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.946 2.684 8.680 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.825 1.181 9.178 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.907 2.176 8.224 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.570 1.387 11.224 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.779 2.928 12.063 1.00 0.00 H new ATOM 165 N GLU A 8 1.347 3.677 5.628 1.00 0.00 N ATOM 166 CA GLU A 8 0.195 4.274 4.964 1.00 0.00 C ATOM 167 C GLU A 8 -0.354 3.345 3.885 1.00 0.00 C ATOM 168 O GLU A 8 -1.550 3.053 3.851 1.00 0.00 O ATOM 169 CB GLU A 8 0.575 5.622 4.347 1.00 0.00 C ATOM 170 CG GLU A 8 0.616 6.761 5.351 1.00 0.00 C ATOM 171 CD GLU A 8 1.784 6.651 6.312 1.00 0.00 C ATOM 172 OE1 GLU A 8 1.861 5.637 7.037 1.00 0.00 O ATOM 173 OE2 GLU A 8 2.621 7.578 6.338 1.00 0.00 O ATOM 0 H GLU A 8 2.160 4.289 5.694 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.581 4.431 5.713 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.552 5.532 3.872 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.140 5.867 3.561 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.678 7.709 4.817 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.315 6.775 5.917 1.00 0.00 H new ATOM 180 N LEU A 9 0.528 2.884 3.005 1.00 0.00 N ATOM 181 CA LEU A 9 0.133 1.989 1.924 1.00 0.00 C ATOM 182 C LEU A 9 -0.445 0.690 2.476 1.00 0.00 C ATOM 183 O LEU A 9 -1.597 0.349 2.209 1.00 0.00 O ATOM 184 CB LEU A 9 1.332 1.684 1.024 1.00 0.00 C ATOM 185 CG LEU A 9 1.983 2.888 0.342 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.390 2.545 -0.120 1.00 0.00 C ATOM 187 CD2 LEU A 9 1.135 3.360 -0.830 1.00 0.00 C ATOM 0 H LEU A 9 1.521 3.115 3.019 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.638 2.488 1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.090 1.177 1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.013 0.983 0.252 1.00 0.00 H new ATOM 0 HG LEU A 9 2.049 3.699 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.837 3.414 -0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.995 2.257 0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.349 1.718 -0.829 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.614 4.217 -1.303 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.036 2.553 -1.556 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.147 3.648 -0.471 1.00 0.00 H new ATOM 199 N GLN A 10 0.362 -0.030 3.250 1.00 0.00 N ATOM 200 CA GLN A 10 -0.071 -1.290 3.841 1.00 0.00 C ATOM 201 C GLN A 10 -1.460 -1.154 4.456 1.00 0.00 C ATOM 202 O GLN A 10 -2.362 -1.936 4.154 1.00 0.00 O ATOM 203 CB GLN A 10 0.928 -1.748 4.905 1.00 0.00 C ATOM 204 CG GLN A 10 2.227 -2.286 4.328 1.00 0.00 C ATOM 205 CD GLN A 10 3.263 -2.579 5.396 1.00 0.00 C ATOM 206 OE1 GLN A 10 3.249 -1.979 6.472 1.00 0.00 O ATOM 207 NE2 GLN A 10 4.169 -3.505 5.105 1.00 0.00 N ATOM 0 H GLN A 10 1.318 0.238 3.482 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.116 -2.037 3.049 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.153 -0.910 5.565 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.465 -2.521 5.518 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.021 -3.198 3.767 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.634 -1.562 3.622 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.143 -3.977 4.201 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.891 -3.744 5.785 1.00 0.00 H new ATOM 216 N ALA A 11 -1.625 -0.157 5.319 1.00 0.00 N ATOM 217 CA ALA A 11 -2.905 0.082 5.974 1.00 0.00 C ATOM 218 C ALA A 11 -4.045 0.101 4.962 1.00 0.00 C ATOM 219 O ALA A 11 -4.936 -0.748 4.998 1.00 0.00 O ATOM 220 CB ALA A 11 -2.864 1.389 6.751 1.00 0.00 C ATOM 0 H ALA A 11 -0.888 0.498 5.581 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.087 -0.736 6.671 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.826 1.555 7.235 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.081 1.338 7.508 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.655 2.212 6.068 1.00 0.00 H new ATOM 226 N LYS A 12 -4.012 1.076 4.059 1.00 0.00 N ATOM 227 CA LYS A 12 -5.042 1.206 3.036 1.00 0.00 C ATOM 228 C LYS A 12 -5.297 -0.130 2.346 1.00 0.00 C ATOM 229 O LYS A 12 -6.409 -0.657 2.383 1.00 0.00 O ATOM 230 CB LYS A 12 -4.631 2.256 2.001 1.00 0.00 C ATOM 231 CG LYS A 12 -4.520 3.660 2.570 1.00 0.00 C ATOM 232 CD LYS A 12 -5.884 4.231 2.917 1.00 0.00 C ATOM 233 CE LYS A 12 -6.570 4.821 1.694 1.00 0.00 C ATOM 234 NZ LYS A 12 -8.053 4.768 1.810 1.00 0.00 N ATOM 0 H LYS A 12 -3.283 1.788 4.015 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.964 1.524 3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.672 1.971 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.359 2.258 1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.894 3.643 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.026 4.309 1.846 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.510 3.447 3.343 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.774 5.001 3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.253 5.856 1.564 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.256 4.277 0.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.474 5.513 1.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.393 3.839 1.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.329 4.915 2.802 1.00 0.00 H new ATOM 248 N LEU A 13 -4.260 -0.674 1.719 1.00 0.00 N ATOM 249 CA LEU A 13 -4.371 -1.951 1.022 1.00 0.00 C ATOM 250 C LEU A 13 -5.095 -2.980 1.884 1.00 0.00 C ATOM 251 O LEU A 13 -6.209 -3.396 1.567 1.00 0.00 O ATOM 252 CB LEU A 13 -2.982 -2.471 0.645 1.00 0.00 C ATOM 253 CG LEU A 13 -2.180 -1.600 -0.322 1.00 0.00 C ATOM 254 CD1 LEU A 13 -0.887 -2.295 -0.719 1.00 0.00 C ATOM 255 CD2 LEU A 13 -3.009 -1.268 -1.555 1.00 0.00 C ATOM 0 H LEU A 13 -3.333 -0.251 1.679 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.952 -1.792 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.401 -2.594 1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.094 -3.461 0.203 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.928 -0.668 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.329 -1.660 -1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.286 -2.481 0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.118 -3.243 -1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.422 -0.647 -2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.292 -2.190 -2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.907 -0.728 -1.255 1.00 0.00 H new ATOM 267 N ALA A 14 -4.454 -3.386 2.976 1.00 0.00 N ATOM 268 CA ALA A 14 -5.039 -4.363 3.885 1.00 0.00 C ATOM 269 C ALA A 14 -6.458 -3.967 4.279 1.00 0.00 C ATOM 270 O ALA A 14 -7.305 -4.824 4.529 1.00 0.00 O ATOM 271 CB ALA A 14 -4.169 -4.518 5.124 1.00 0.00 C ATOM 0 H ALA A 14 -3.530 -3.053 3.252 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.088 -5.320 3.366 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.618 -5.251 5.794 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.175 -4.856 4.831 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.090 -3.559 5.636 1.00 0.00 H new ATOM 277 N GLU A 15 -6.709 -2.662 4.334 1.00 0.00 N ATOM 278 CA GLU A 15 -8.026 -2.153 4.700 1.00 0.00 C ATOM 279 C GLU A 15 -9.057 -2.490 3.626 1.00 0.00 C ATOM 280 O GLU A 15 -10.157 -2.951 3.931 1.00 0.00 O ATOM 281 CB GLU A 15 -7.971 -0.639 4.912 1.00 0.00 C ATOM 282 CG GLU A 15 -9.193 -0.079 5.620 1.00 0.00 C ATOM 283 CD GLU A 15 -8.891 1.194 6.387 1.00 0.00 C ATOM 284 OE1 GLU A 15 -8.488 1.095 7.565 1.00 0.00 O ATOM 285 OE2 GLU A 15 -9.057 2.289 5.809 1.00 0.00 O ATOM 0 H GLU A 15 -6.019 -1.939 4.130 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.327 -2.632 5.632 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.081 -0.394 5.492 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.866 -0.149 3.944 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.974 0.120 4.886 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.585 -0.828 6.307 1.00 0.00 H new ATOM 292 N ILE A 16 -8.692 -2.256 2.370 1.00 0.00 N ATOM 293 CA ILE A 16 -9.584 -2.535 1.252 1.00 0.00 C ATOM 294 C ILE A 16 -9.615 -4.025 0.931 1.00 0.00 C ATOM 295 O ILE A 16 -10.246 -4.450 -0.036 1.00 0.00 O ATOM 296 CB ILE A 16 -9.165 -1.757 -0.010 1.00 0.00 C ATOM 297 CG1 ILE A 16 -7.732 -2.119 -0.405 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.295 -0.260 0.223 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.366 -1.691 -1.809 1.00 0.00 C ATOM 0 H ILE A 16 -7.785 -1.874 2.101 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.580 -2.211 1.555 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.829 -2.035 -0.829 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.041 -1.655 0.299 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.601 -3.197 -0.317 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.995 0.276 -0.678 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.330 -0.018 0.462 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.652 0.036 1.052 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.337 -1.980 -2.021 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.033 -2.175 -2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.465 -0.609 -1.897 1.00 0.00 H new ATOM 311 N GLY A 17 -8.928 -4.816 1.751 1.00 0.00 N ATOM 312 CA GLY A 17 -8.891 -6.251 1.538 1.00 0.00 C ATOM 313 C GLY A 17 -7.820 -6.662 0.547 1.00 0.00 C ATOM 314 O GLY A 17 -7.960 -7.671 -0.144 1.00 0.00 O ATOM 0 H GLY A 17 -8.397 -4.488 2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.713 -6.752 2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.863 -6.587 1.178 1.00 0.00 H new ATOM 318 N ALA A 18 -6.749 -5.878 0.476 1.00 0.00 N ATOM 319 CA ALA A 18 -5.651 -6.167 -0.438 1.00 0.00 C ATOM 320 C ALA A 18 -4.469 -6.785 0.302 1.00 0.00 C ATOM 321 O ALA A 18 -4.176 -6.442 1.447 1.00 0.00 O ATOM 322 CB ALA A 18 -5.220 -4.900 -1.162 1.00 0.00 C ATOM 0 H ALA A 18 -6.619 -5.038 1.040 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.003 -6.890 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.399 -5.130 -1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.061 -4.502 -1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.891 -4.159 -0.434 1.00 0.00 H new ATOM 328 N PRO A 19 -3.774 -7.717 -0.366 1.00 0.00 N ATOM 329 CA PRO A 19 -2.613 -8.402 0.210 1.00 0.00 C ATOM 330 C PRO A 19 -1.411 -7.476 0.364 1.00 0.00 C ATOM 331 O PRO A 19 -0.984 -6.833 -0.596 1.00 0.00 O ATOM 332 CB PRO A 19 -2.311 -9.505 -0.808 1.00 0.00 C ATOM 333 CG PRO A 19 -2.858 -8.993 -2.095 1.00 0.00 C ATOM 334 CD PRO A 19 -4.067 -8.175 -1.734 1.00 0.00 C ATOM 0 HA PRO A 19 -2.816 -8.774 1.214 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.240 -9.694 -0.880 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.782 -10.446 -0.524 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.119 -8.387 -2.620 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.127 -9.814 -2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.204 -7.337 -2.418 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -4.980 -8.769 -1.772 1.00 0.00 H new ATOM 342 N ILE A 20 -0.870 -7.413 1.576 1.00 0.00 N ATOM 343 CA ILE A 20 0.283 -6.566 1.854 1.00 0.00 C ATOM 344 C ILE A 20 1.585 -7.278 1.502 1.00 0.00 C ATOM 345 O ILE A 20 2.533 -7.282 2.287 1.00 0.00 O ATOM 346 CB ILE A 20 0.327 -6.142 3.334 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.414 -7.374 4.237 1.00 0.00 C ATOM 348 CG2 ILE A 20 -0.897 -5.308 3.682 1.00 0.00 C ATOM 349 CD1 ILE A 20 0.815 -7.053 5.660 1.00 0.00 C ATOM 0 H ILE A 20 -1.212 -7.938 2.381 1.00 0.00 H new ATOM 0 HA ILE A 20 0.178 -5.676 1.233 1.00 0.00 H new ATOM 0 HB ILE A 20 1.216 -5.532 3.497 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.553 -7.877 4.245 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.134 -8.074 3.814 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.852 -5.016 4.731 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.919 -4.415 3.057 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.799 -5.895 3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.857 -7.973 6.243 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.796 -6.577 5.663 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.082 -6.377 6.101 1.00 0.00 H new ATOM 361 N GLN A 21 1.624 -7.878 0.317 1.00 0.00 N ATOM 362 CA GLN A 21 2.810 -8.592 -0.140 1.00 0.00 C ATOM 363 C GLN A 21 3.552 -7.791 -1.205 1.00 0.00 C ATOM 364 O GLN A 21 3.069 -6.759 -1.668 1.00 0.00 O ATOM 365 CB GLN A 21 2.424 -9.965 -0.693 1.00 0.00 C ATOM 366 CG GLN A 21 2.233 -11.023 0.381 1.00 0.00 C ATOM 367 CD GLN A 21 3.381 -11.062 1.372 1.00 0.00 C ATOM 368 OE1 GLN A 21 4.550 -11.068 0.985 1.00 0.00 O ATOM 369 NE2 GLN A 21 3.052 -11.089 2.658 1.00 0.00 N ATOM 0 H GLN A 21 0.847 -7.884 -0.344 1.00 0.00 H new ATOM 0 HA GLN A 21 3.473 -8.726 0.714 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.501 -9.870 -1.266 1.00 0.00 H new ATOM 0 HB3 GLN A 21 3.197 -10.298 -1.386 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.303 -10.829 0.915 1.00 0.00 H new ATOM 0 HG3 GLN A 21 2.132 -12.000 -0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.070 -11.083 2.933 1.00 0.00 H new ATOM 0 HE22 GLN A 21 3.781 -11.116 3.371 1.00 0.00 H new ATOM 378 N GLY A 22 4.730 -8.274 -1.589 1.00 0.00 N ATOM 379 CA GLY A 22 5.519 -7.590 -2.596 1.00 0.00 C ATOM 380 C GLY A 22 6.269 -6.399 -2.035 1.00 0.00 C ATOM 381 O GLY A 22 6.045 -5.997 -0.894 1.00 0.00 O ATOM 0 H GLY A 22 5.151 -9.127 -1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.231 -8.290 -3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.864 -7.257 -3.401 1.00 0.00 H new ATOM 385 N ASN A 23 7.164 -5.832 -2.838 1.00 0.00 N ATOM 386 CA ASN A 23 7.951 -4.681 -2.414 1.00 0.00 C ATOM 387 C ASN A 23 7.149 -3.391 -2.557 1.00 0.00 C ATOM 388 O ASN A 23 6.068 -3.382 -3.146 1.00 0.00 O ATOM 389 CB ASN A 23 9.239 -4.587 -3.234 1.00 0.00 C ATOM 390 CG ASN A 23 10.151 -5.780 -3.018 1.00 0.00 C ATOM 391 OD1 ASN A 23 9.962 -6.557 -2.082 1.00 0.00 O ATOM 392 ND2 ASN A 23 11.146 -5.929 -3.884 1.00 0.00 N ATOM 0 H ASN A 23 7.362 -6.152 -3.786 1.00 0.00 H new ATOM 0 HA ASN A 23 8.206 -4.815 -1.363 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.988 -4.512 -4.292 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.771 -3.674 -2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.792 -6.712 -3.789 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.264 -5.260 -4.645 1.00 0.00 H new ATOM 399 N ARG A 24 7.687 -2.303 -2.014 1.00 0.00 N ATOM 400 CA ARG A 24 7.021 -1.008 -2.081 1.00 0.00 C ATOM 401 C ARG A 24 6.431 -0.770 -3.468 1.00 0.00 C ATOM 402 O ARG A 24 5.228 -0.557 -3.613 1.00 0.00 O ATOM 403 CB ARG A 24 8.003 0.113 -1.734 1.00 0.00 C ATOM 404 CG ARG A 24 7.407 1.505 -1.855 1.00 0.00 C ATOM 405 CD ARG A 24 8.253 2.539 -1.129 1.00 0.00 C ATOM 406 NE ARG A 24 9.590 2.654 -1.705 1.00 0.00 N ATOM 407 CZ ARG A 24 10.613 3.226 -1.079 1.00 0.00 C ATOM 408 NH1 ARG A 24 10.451 3.733 0.136 1.00 0.00 N ATOM 409 NH2 ARG A 24 11.800 3.292 -1.668 1.00 0.00 N ATOM 0 H ARG A 24 8.581 -2.293 -1.523 1.00 0.00 H new ATOM 0 HA ARG A 24 6.208 -1.008 -1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.361 -0.032 -0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.870 0.040 -2.390 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.324 1.776 -2.908 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.397 1.506 -1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.756 3.508 -1.171 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.334 2.267 -0.077 1.00 0.00 H new ATOM 0 HE ARG A 24 9.747 2.275 -2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.540 3.684 0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.238 4.172 0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.928 2.903 -2.602 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.585 3.731 -1.186 1.00 0.00 H new ATOM 423 N GLU A 25 7.288 -0.807 -4.484 1.00 0.00 N ATOM 424 CA GLU A 25 6.851 -0.594 -5.859 1.00 0.00 C ATOM 425 C GLU A 25 5.557 -1.352 -6.142 1.00 0.00 C ATOM 426 O GLU A 25 4.568 -0.768 -6.581 1.00 0.00 O ATOM 427 CB GLU A 25 7.940 -1.038 -6.838 1.00 0.00 C ATOM 428 CG GLU A 25 9.061 -0.025 -7.001 1.00 0.00 C ATOM 429 CD GLU A 25 10.095 -0.459 -8.022 1.00 0.00 C ATOM 430 OE1 GLU A 25 10.681 -1.548 -7.848 1.00 0.00 O ATOM 431 OE2 GLU A 25 10.318 0.292 -8.995 1.00 0.00 O ATOM 0 H GLU A 25 8.288 -0.982 -4.381 1.00 0.00 H new ATOM 0 HA GLU A 25 6.664 0.471 -5.993 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.362 -1.983 -6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.487 -1.226 -7.811 1.00 0.00 H new ATOM 0 HG2 GLU A 25 8.639 0.934 -7.302 1.00 0.00 H new ATOM 0 HG3 GLU A 25 9.549 0.130 -6.039 1.00 0.00 H new ATOM 438 N GLU A 26 5.575 -2.657 -5.887 1.00 0.00 N ATOM 439 CA GLU A 26 4.404 -3.495 -6.116 1.00 0.00 C ATOM 440 C GLU A 26 3.159 -2.874 -5.488 1.00 0.00 C ATOM 441 O GLU A 26 2.104 -2.798 -6.119 1.00 0.00 O ATOM 442 CB GLU A 26 4.632 -4.896 -5.545 1.00 0.00 C ATOM 443 CG GLU A 26 5.567 -5.751 -6.384 1.00 0.00 C ATOM 444 CD GLU A 26 4.846 -6.474 -7.505 1.00 0.00 C ATOM 445 OE1 GLU A 26 3.719 -6.957 -7.272 1.00 0.00 O ATOM 446 OE2 GLU A 26 5.411 -6.558 -8.616 1.00 0.00 O ATOM 0 H GLU A 26 6.387 -3.156 -5.522 1.00 0.00 H new ATOM 0 HA GLU A 26 4.248 -3.570 -7.192 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.040 -4.807 -4.538 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.671 -5.403 -5.456 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.349 -5.120 -6.807 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.059 -6.482 -5.742 1.00 0.00 H new ATOM 453 N LEU A 27 3.290 -2.432 -4.243 1.00 0.00 N ATOM 454 CA LEU A 27 2.177 -1.818 -3.527 1.00 0.00 C ATOM 455 C LEU A 27 1.595 -0.654 -4.323 1.00 0.00 C ATOM 456 O LEU A 27 0.387 -0.586 -4.551 1.00 0.00 O ATOM 457 CB LEU A 27 2.635 -1.332 -2.151 1.00 0.00 C ATOM 458 CG LEU A 27 3.348 -2.364 -1.278 1.00 0.00 C ATOM 459 CD1 LEU A 27 4.020 -1.688 -0.093 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.370 -3.429 -0.803 1.00 0.00 C ATOM 0 H LEU A 27 4.156 -2.487 -3.707 1.00 0.00 H new ATOM 0 HA LEU A 27 1.400 -2.571 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.302 -0.482 -2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.763 -0.967 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 27 4.118 -2.849 -1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.522 -2.439 0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.751 -0.964 -0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.269 -1.176 0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.896 -4.155 -0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.577 -2.961 -0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.936 -3.935 -1.665 1.00 0.00 H new ATOM 472 N VAL A 28 2.462 0.261 -4.745 1.00 0.00 N ATOM 473 CA VAL A 28 2.035 1.421 -5.518 1.00 0.00 C ATOM 474 C VAL A 28 1.223 1.000 -6.737 1.00 0.00 C ATOM 475 O VAL A 28 0.166 1.564 -7.015 1.00 0.00 O ATOM 476 CB VAL A 28 3.240 2.261 -5.982 1.00 0.00 C ATOM 477 CG1 VAL A 28 2.780 3.419 -6.853 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.031 2.765 -4.784 1.00 0.00 C ATOM 0 H VAL A 28 3.465 0.221 -4.564 1.00 0.00 H new ATOM 0 HA VAL A 28 1.411 2.027 -4.861 1.00 0.00 H new ATOM 0 HB VAL A 28 3.895 1.626 -6.579 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.645 4.001 -7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.261 3.031 -7.730 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.104 4.056 -6.284 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.879 3.356 -5.130 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.388 3.384 -4.158 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.394 1.916 -4.204 1.00 0.00 H new ATOM 488 N GLU A 29 1.726 0.004 -7.461 1.00 0.00 N ATOM 489 CA GLU A 29 1.046 -0.492 -8.652 1.00 0.00 C ATOM 490 C GLU A 29 -0.385 -0.909 -8.327 1.00 0.00 C ATOM 491 O GLU A 29 -1.329 -0.515 -9.014 1.00 0.00 O ATOM 492 CB GLU A 29 1.811 -1.676 -9.247 1.00 0.00 C ATOM 493 CG GLU A 29 1.312 -2.096 -10.619 1.00 0.00 C ATOM 494 CD GLU A 29 1.279 -0.944 -11.605 1.00 0.00 C ATOM 495 OE1 GLU A 29 0.390 -0.077 -11.473 1.00 0.00 O ATOM 496 OE2 GLU A 29 2.141 -0.909 -12.508 1.00 0.00 O ATOM 0 H GLU A 29 2.600 -0.474 -7.244 1.00 0.00 H new ATOM 0 HA GLU A 29 1.014 0.315 -9.384 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.867 -1.416 -9.318 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.736 -2.525 -8.567 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.954 -2.885 -11.009 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.311 -2.517 -10.524 1.00 0.00 H new ATOM 503 N ARG A 30 -0.539 -1.708 -7.277 1.00 0.00 N ATOM 504 CA ARG A 30 -1.855 -2.180 -6.862 1.00 0.00 C ATOM 505 C ARG A 30 -2.816 -1.011 -6.670 1.00 0.00 C ATOM 506 O ARG A 30 -3.918 -1.003 -7.219 1.00 0.00 O ATOM 507 CB ARG A 30 -1.746 -2.984 -5.565 1.00 0.00 C ATOM 508 CG ARG A 30 -3.062 -3.597 -5.116 1.00 0.00 C ATOM 509 CD ARG A 30 -2.903 -4.369 -3.816 1.00 0.00 C ATOM 510 NE ARG A 30 -2.085 -5.566 -3.986 1.00 0.00 N ATOM 511 CZ ARG A 30 -0.757 -5.564 -3.930 1.00 0.00 C ATOM 512 NH1 ARG A 30 -0.102 -4.433 -3.709 1.00 0.00 N ATOM 513 NH2 ARG A 30 -0.083 -6.695 -4.095 1.00 0.00 N ATOM 0 H ARG A 30 0.231 -2.042 -6.698 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.247 -2.824 -7.649 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.012 -3.779 -5.701 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.369 -2.334 -4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.805 -2.810 -4.984 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.438 -4.263 -5.892 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.449 -3.723 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.886 -4.652 -3.440 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.559 -6.453 -4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.617 -3.562 -3.581 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.917 -4.434 -3.666 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.584 -7.567 -4.265 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.936 -6.692 -4.052 1.00 0.00 H new ATOM 527 N LEU A 31 -2.391 -0.026 -5.886 1.00 0.00 N ATOM 528 CA LEU A 31 -3.214 1.149 -5.620 1.00 0.00 C ATOM 529 C LEU A 31 -3.609 1.843 -6.920 1.00 0.00 C ATOM 530 O LEU A 31 -4.735 2.318 -7.063 1.00 0.00 O ATOM 531 CB LEU A 31 -2.464 2.127 -4.714 1.00 0.00 C ATOM 532 CG LEU A 31 -2.467 1.796 -3.222 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.439 2.640 -2.486 1.00 0.00 C ATOM 534 CD2 LEU A 31 -3.854 2.007 -2.631 1.00 0.00 C ATOM 0 H LEU A 31 -1.482 -0.018 -5.424 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.122 0.819 -5.115 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.429 2.183 -5.051 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.896 3.119 -4.847 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.199 0.746 -3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.456 2.390 -1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.447 2.440 -2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.676 3.696 -2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.837 1.766 -1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.151 3.047 -2.763 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.568 1.358 -3.138 1.00 0.00 H new ATOM 546 N GLN A 32 -2.675 1.894 -7.865 1.00 0.00 N ATOM 547 CA GLN A 32 -2.927 2.529 -9.153 1.00 0.00 C ATOM 548 C GLN A 32 -4.045 1.812 -9.903 1.00 0.00 C ATOM 549 O GLN A 32 -4.936 2.449 -10.465 1.00 0.00 O ATOM 550 CB GLN A 32 -1.653 2.537 -9.999 1.00 0.00 C ATOM 551 CG GLN A 32 -0.793 3.774 -9.793 1.00 0.00 C ATOM 552 CD GLN A 32 0.271 3.929 -10.861 1.00 0.00 C ATOM 553 OE1 GLN A 32 -0.025 4.286 -12.002 1.00 0.00 O ATOM 554 NE2 GLN A 32 1.520 3.662 -10.496 1.00 0.00 N ATOM 0 H GLN A 32 -1.738 1.504 -7.763 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.239 3.557 -8.969 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.064 1.651 -9.761 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.926 2.466 -11.052 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.430 4.658 -9.789 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.315 3.721 -8.815 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.720 3.369 -9.540 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.279 3.750 -11.172 1.00 0.00 H new ATOM 563 N SER A 33 -3.991 0.484 -9.909 1.00 0.00 N ATOM 564 CA SER A 33 -4.997 -0.319 -10.594 1.00 0.00 C ATOM 565 C SER A 33 -6.390 -0.033 -10.040 1.00 0.00 C ATOM 566 O SER A 33 -7.348 0.134 -10.794 1.00 0.00 O ATOM 567 CB SER A 33 -4.675 -1.808 -10.452 1.00 0.00 C ATOM 568 OG SER A 33 -4.973 -2.272 -9.147 1.00 0.00 O ATOM 0 H SER A 33 -3.261 -0.059 -9.447 1.00 0.00 H new ATOM 0 HA SER A 33 -4.983 -0.051 -11.650 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.247 -2.378 -11.184 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.621 -1.978 -10.670 1.00 0.00 H new ATOM 0 HG SER A 33 -4.269 -1.984 -8.529 1.00 0.00 H new ATOM 574 N TYR A 34 -6.493 0.021 -8.717 1.00 0.00 N ATOM 575 CA TYR A 34 -7.768 0.284 -8.060 1.00 0.00 C ATOM 576 C TYR A 34 -8.349 1.620 -8.512 1.00 0.00 C ATOM 577 O TYR A 34 -9.452 1.680 -9.056 1.00 0.00 O ATOM 578 CB TYR A 34 -7.593 0.279 -6.540 1.00 0.00 C ATOM 579 CG TYR A 34 -8.737 0.933 -5.797 1.00 0.00 C ATOM 580 CD1 TYR A 34 -8.740 2.300 -5.552 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.814 0.183 -5.342 1.00 0.00 C ATOM 582 CE1 TYR A 34 -9.782 2.901 -4.873 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.861 0.776 -4.663 1.00 0.00 C ATOM 584 CZ TYR A 34 -10.840 2.135 -4.431 1.00 0.00 C ATOM 585 OH TYR A 34 -11.881 2.731 -3.755 1.00 0.00 O ATOM 0 H TYR A 34 -5.709 -0.114 -8.078 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.463 -0.507 -8.342 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.490 -0.751 -6.198 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.666 0.793 -6.288 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -7.914 2.903 -5.898 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.833 -0.882 -5.522 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -9.768 3.965 -4.689 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.691 0.179 -4.316 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.546 2.052 -3.514 1.00 0.00 H new ATOM 595 N THR A 35 -7.597 2.692 -8.284 1.00 0.00 N ATOM 596 CA THR A 35 -8.035 4.028 -8.667 1.00 0.00 C ATOM 597 C THR A 35 -8.398 4.086 -10.146 1.00 0.00 C ATOM 598 O THR A 35 -9.410 4.677 -10.524 1.00 0.00 O ATOM 599 CB THR A 35 -6.948 5.081 -8.375 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.653 5.106 -6.974 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.397 6.462 -8.829 1.00 0.00 C ATOM 0 H THR A 35 -6.681 2.661 -7.836 1.00 0.00 H new ATOM 0 HA THR A 35 -8.919 4.253 -8.070 1.00 0.00 H new ATOM 0 HB THR A 35 -6.050 4.808 -8.929 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.385 5.546 -6.493 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.614 7.189 -8.613 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.592 6.447 -9.901 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.307 6.741 -8.299 1.00 0.00 H new ATOM 609 N ARG A 36 -7.567 3.467 -10.979 1.00 0.00 N ATOM 610 CA ARG A 36 -7.802 3.448 -12.418 1.00 0.00 C ATOM 611 C ARG A 36 -9.140 2.792 -12.742 1.00 0.00 C ATOM 612 O ARG A 36 -9.883 3.267 -13.601 1.00 0.00 O ATOM 613 CB ARG A 36 -6.671 2.704 -13.130 1.00 0.00 C ATOM 614 CG ARG A 36 -5.493 3.593 -13.497 1.00 0.00 C ATOM 615 CD ARG A 36 -5.803 4.455 -14.711 1.00 0.00 C ATOM 616 NE ARG A 36 -6.407 5.730 -14.337 1.00 0.00 N ATOM 617 CZ ARG A 36 -6.622 6.721 -15.196 1.00 0.00 C ATOM 618 NH1 ARG A 36 -6.284 6.584 -16.470 1.00 0.00 N ATOM 619 NH2 ARG A 36 -7.177 7.853 -14.779 1.00 0.00 N ATOM 0 H ARG A 36 -6.726 2.972 -10.682 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.828 4.479 -12.770 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.319 1.896 -12.489 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.064 2.244 -14.036 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.240 4.232 -12.651 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.619 2.975 -13.702 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.885 4.639 -15.269 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.478 3.916 -15.376 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.679 5.868 -13.364 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.857 5.716 -16.794 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.450 7.347 -17.127 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.438 7.962 -13.799 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.342 8.613 -15.439 1.00 0.00 H new ATOM 633 N GLN A 37 -9.440 1.697 -12.049 1.00 0.00 N ATOM 634 CA GLN A 37 -10.688 0.976 -12.265 1.00 0.00 C ATOM 635 C GLN A 37 -11.866 1.731 -11.659 1.00 0.00 C ATOM 636 O GLN A 37 -12.758 2.190 -12.374 1.00 0.00 O ATOM 637 CB GLN A 37 -10.602 -0.427 -11.661 1.00 0.00 C ATOM 638 CG GLN A 37 -9.984 -1.455 -12.596 1.00 0.00 C ATOM 639 CD GLN A 37 -10.685 -1.518 -13.939 1.00 0.00 C ATOM 640 OE1 GLN A 37 -10.346 -0.780 -14.864 1.00 0.00 O ATOM 641 NE2 GLN A 37 -11.668 -2.404 -14.053 1.00 0.00 N ATOM 0 H GLN A 37 -8.836 1.291 -11.334 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.848 0.893 -13.340 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.015 -0.383 -10.744 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -11.603 -0.756 -11.383 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.932 -1.214 -12.750 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -10.020 -2.437 -12.125 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.916 -2.996 -13.260 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -12.175 -2.493 -14.934 1.00 0.00 H new ATOM 650 N THR A 38 -11.864 1.858 -10.336 1.00 0.00 N ATOM 651 CA THR A 38 -12.933 2.556 -9.633 1.00 0.00 C ATOM 652 C THR A 38 -13.045 4.002 -10.102 1.00 0.00 C ATOM 653 O THR A 38 -14.106 4.440 -10.546 1.00 0.00 O ATOM 654 CB THR A 38 -12.708 2.539 -8.109 1.00 0.00 C ATOM 655 OG1 THR A 38 -11.428 3.098 -7.796 1.00 0.00 O ATOM 656 CG2 THR A 38 -12.794 1.120 -7.566 1.00 0.00 C ATOM 0 H THR A 38 -11.133 1.486 -9.729 1.00 0.00 H new ATOM 0 HA THR A 38 -13.859 2.029 -9.862 1.00 0.00 H new ATOM 0 HB THR A 38 -13.489 3.139 -7.642 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.723 2.530 -8.170 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.632 1.132 -6.488 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.780 0.708 -7.780 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.032 0.502 -8.040 1.00 0.00 H new ATOM 664 N GLY A 39 -11.944 4.741 -10.000 1.00 0.00 N ATOM 665 CA GLY A 39 -11.941 6.130 -10.418 1.00 0.00 C ATOM 666 C GLY A 39 -11.913 7.089 -9.244 1.00 0.00 C ATOM 667 O GLY A 39 -12.309 8.248 -9.372 1.00 0.00 O ATOM 0 H GLY A 39 -11.054 4.402 -9.635 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.074 6.313 -11.053 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.827 6.326 -11.022 1.00 0.00 H new ATOM 671 N ILE A 40 -11.446 6.605 -8.098 1.00 0.00 N ATOM 672 CA ILE A 40 -11.368 7.428 -6.898 1.00 0.00 C ATOM 673 C ILE A 40 -9.927 7.573 -6.422 1.00 0.00 C ATOM 674 O ILE A 40 -9.321 6.615 -5.942 1.00 0.00 O ATOM 675 CB ILE A 40 -12.217 6.838 -5.755 1.00 0.00 C ATOM 676 CG1 ILE A 40 -13.680 6.718 -6.187 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.096 7.699 -4.507 1.00 0.00 C ATOM 678 CD1 ILE A 40 -14.523 5.891 -5.242 1.00 0.00 C ATOM 0 H ILE A 40 -11.116 5.648 -7.976 1.00 0.00 H new ATOM 0 HA ILE A 40 -11.760 8.410 -7.163 1.00 0.00 H new ATOM 0 HB ILE A 40 -11.844 5.841 -5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.110 7.716 -6.266 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -13.722 6.274 -7.181 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -12.701 7.270 -3.709 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.053 7.738 -4.191 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -12.447 8.708 -4.725 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -15.548 5.849 -5.611 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.117 4.881 -5.182 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -14.512 6.346 -4.252 1.00 0.00 H new ATOM 690 N VAL A 41 -9.383 8.778 -6.557 1.00 0.00 N ATOM 691 CA VAL A 41 -8.013 9.050 -6.139 1.00 0.00 C ATOM 692 C VAL A 41 -7.889 9.032 -4.620 1.00 0.00 C ATOM 693 O VAL A 41 -8.319 9.965 -3.939 1.00 0.00 O ATOM 694 CB VAL A 41 -7.525 10.412 -6.667 1.00 0.00 C ATOM 695 CG1 VAL A 41 -6.123 10.711 -6.159 1.00 0.00 C ATOM 696 CG2 VAL A 41 -7.566 10.439 -8.188 1.00 0.00 C ATOM 0 H VAL A 41 -9.870 9.582 -6.953 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.390 8.261 -6.561 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.194 11.187 -6.294 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -5.795 11.677 -6.543 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.128 10.736 -5.069 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.439 9.934 -6.501 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.218 11.409 -8.544 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.921 9.654 -8.583 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.588 10.273 -8.527 1.00 0.00 H new ATOM 706 N LEU A 42 -7.297 7.966 -4.093 1.00 0.00 N ATOM 707 CA LEU A 42 -7.115 7.826 -2.652 1.00 0.00 C ATOM 708 C LEU A 42 -6.250 8.955 -2.100 1.00 0.00 C ATOM 709 O LEU A 42 -5.286 9.378 -2.736 1.00 0.00 O ATOM 710 CB LEU A 42 -6.476 6.474 -2.328 1.00 0.00 C ATOM 711 CG LEU A 42 -7.265 5.238 -2.762 1.00 0.00 C ATOM 712 CD1 LEU A 42 -6.418 3.984 -2.608 1.00 0.00 C ATOM 713 CD2 LEU A 42 -8.552 5.117 -1.959 1.00 0.00 C ATOM 0 H LEU A 42 -6.935 7.186 -4.641 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.096 7.880 -2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.493 6.437 -2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.316 6.419 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.527 5.348 -3.814 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.995 3.114 -2.921 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.525 4.069 -3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.125 3.868 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.100 4.232 -2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.313 5.029 -0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.166 6.003 -2.120 1.00 0.00 H new ATOM 725 N ASN A 43 -6.603 9.437 -0.913 1.00 0.00 N ATOM 726 CA ASN A 43 -5.858 10.516 -0.274 1.00 0.00 C ATOM 727 C ASN A 43 -4.960 9.975 0.834 1.00 0.00 C ATOM 728 O ASN A 43 -5.229 8.918 1.405 1.00 0.00 O ATOM 729 CB ASN A 43 -6.820 11.560 0.297 1.00 0.00 C ATOM 730 CG ASN A 43 -6.208 12.946 0.343 1.00 0.00 C ATOM 731 OD1 ASN A 43 -6.410 13.757 -0.562 1.00 0.00 O ATOM 732 ND2 ASN A 43 -5.455 13.225 1.400 1.00 0.00 N ATOM 0 H ASN A 43 -7.400 9.098 -0.374 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.229 10.987 -1.030 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.726 11.586 -0.309 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.118 11.264 1.303 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.017 14.142 1.486 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.315 12.522 2.126 1.00 0.00 H new ATOM 739 N ARG A 44 -3.893 10.709 1.135 1.00 0.00 N ATOM 740 CA ARG A 44 -2.955 10.303 2.175 1.00 0.00 C ATOM 741 C ARG A 44 -3.462 10.714 3.554 1.00 0.00 C ATOM 742 O ARG A 44 -4.062 11.774 3.731 1.00 0.00 O ATOM 743 CB ARG A 44 -1.579 10.921 1.919 1.00 0.00 C ATOM 744 CG ARG A 44 -0.610 10.749 3.078 1.00 0.00 C ATOM 745 CD ARG A 44 0.465 11.825 3.069 1.00 0.00 C ATOM 746 NE ARG A 44 1.709 11.360 3.675 1.00 0.00 N ATOM 747 CZ ARG A 44 2.830 12.074 3.693 1.00 0.00 C ATOM 748 NH1 ARG A 44 2.860 13.279 3.141 1.00 0.00 N ATOM 749 NH2 ARG A 44 3.922 11.582 4.264 1.00 0.00 N ATOM 0 H ARG A 44 -3.657 11.587 0.673 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.868 9.217 2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.148 10.470 1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.700 11.984 1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.157 10.787 4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.143 9.766 3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.656 12.138 2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.105 12.702 3.607 1.00 0.00 H new ATOM 0 HE ARG A 44 1.719 10.437 4.108 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.022 13.660 2.702 1.00 0.00 H new ATOM 0 HH12 ARG A 44 3.721 13.825 3.156 1.00 0.00 H new ATOM 0 HH21 ARG A 44 3.902 10.655 4.690 1.00 0.00 H new ATOM 0 HH22 ARG A 44 4.782 12.131 4.277 1.00 0.00 H new