USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 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 120:sc= 1 USER MOD Set 1.2: A 35 THR OG1 : rot 168:sc= 1.2 USER MOD Single : A 1 TYR N :NH3+ -176:sc= 0 (180deg=-0.00618) USER MOD Single : A 7 GLN : amide:sc= -0.221 K(o=-0.22,f=-2.3!) USER MOD Single : A 10 GLN : amide:sc= -0.59 K(o=-0.59,f=-2.6) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 23 ASN : amide:sc= -0.039 X(o=-0.039,f=-0.016) USER MOD Single : A 32 GLN : amide:sc= -0.0584 K(o=-0.058,f=-1.2) USER MOD Single : A 33 SER OG : rot 73:sc= 0.131 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.0138 K(o=-0.014,f=-1.3) USER MOD Single : A 38 THR OG1 : rot -63:sc= 0.883 USER MOD Single : A 43 ASN : amide:sc= -0.467 X(o=-0.47,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.136 8.613 -5.071 1.00 0.00 N ATOM 67 CA TYR A 1 1.193 7.516 -4.112 1.00 0.00 C ATOM 68 C TYR A 1 2.621 7.292 -3.625 1.00 0.00 C ATOM 69 O TYR A 1 2.866 7.148 -2.428 1.00 0.00 O ATOM 70 CB TYR A 1 0.650 6.232 -4.742 1.00 0.00 C ATOM 71 CG TYR A 1 -0.842 6.263 -4.989 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.720 6.708 -4.009 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.372 5.848 -6.204 1.00 0.00 C ATOM 74 CE1 TYR A 1 -3.083 6.737 -4.231 1.00 0.00 C ATOM 75 CE2 TYR A 1 -2.734 5.875 -6.436 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.585 6.320 -5.446 1.00 0.00 C ATOM 77 OH TYR A 1 -4.942 6.349 -5.671 1.00 0.00 O ATOM 0 H1 TYR A 1 0.146 8.791 -5.337 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.539 9.470 -4.642 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.682 8.361 -5.919 1.00 0.00 H new ATOM 0 HA TYR A 1 0.574 7.783 -3.255 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.163 6.056 -5.688 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.885 5.390 -4.091 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.330 7.037 -3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -0.708 5.498 -6.981 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.752 7.084 -3.457 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.130 5.550 -7.387 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.135 6.936 -6.432 1.00 0.00 H new ATOM 87 N GLY A 2 3.563 7.265 -4.564 1.00 0.00 N ATOM 88 CA GLY A 2 4.955 7.059 -4.213 1.00 0.00 C ATOM 89 C GLY A 2 5.347 7.787 -2.942 1.00 0.00 C ATOM 90 O GLY A 2 6.173 7.302 -2.171 1.00 0.00 O ATOM 0 H GLY A 2 3.386 7.382 -5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.141 5.992 -4.089 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.587 7.400 -5.033 1.00 0.00 H new ATOM 94 N ALA A 3 4.752 8.956 -2.725 1.00 0.00 N ATOM 95 CA ALA A 3 5.043 9.752 -1.540 1.00 0.00 C ATOM 96 C ALA A 3 4.658 9.004 -0.268 1.00 0.00 C ATOM 97 O ALA A 3 5.442 8.924 0.677 1.00 0.00 O ATOM 98 CB ALA A 3 4.317 11.087 -1.610 1.00 0.00 C ATOM 0 H ALA A 3 4.066 9.372 -3.355 1.00 0.00 H new ATOM 0 HA ALA A 3 6.117 9.936 -1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.543 11.671 -0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.644 11.633 -2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.242 10.914 -1.667 1.00 0.00 H new ATOM 104 N TRP A 4 3.447 8.460 -0.252 1.00 0.00 N ATOM 105 CA TRP A 4 2.957 7.719 0.905 1.00 0.00 C ATOM 106 C TRP A 4 4.062 6.855 1.505 1.00 0.00 C ATOM 107 O TRP A 4 5.050 6.546 0.841 1.00 0.00 O ATOM 108 CB TRP A 4 1.767 6.844 0.510 1.00 0.00 C ATOM 109 CG TRP A 4 0.545 7.632 0.148 1.00 0.00 C ATOM 110 CD1 TRP A 4 0.502 8.931 -0.272 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.811 7.173 0.176 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.799 9.307 -0.507 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.623 8.246 -0.240 1.00 0.00 C ATOM 114 CE3 TRP A 4 -1.418 5.959 0.510 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -3.009 8.140 -0.329 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.793 5.855 0.421 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.576 6.940 0.004 1.00 0.00 C ATOM 0 H TRP A 4 2.786 8.518 -1.027 1.00 0.00 H new ATOM 0 HA TRP A 4 2.635 8.439 1.657 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.051 6.218 -0.336 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.527 6.174 1.336 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.364 9.569 -0.401 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.102 10.227 -0.828 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.823 5.117 0.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.614 8.975 -0.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.272 4.922 0.677 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.648 6.827 -0.056 1.00 0.00 H new ATOM 128 N ALA A 5 3.887 6.469 2.765 1.00 0.00 N ATOM 129 CA ALA A 5 4.868 5.639 3.453 1.00 0.00 C ATOM 130 C ALA A 5 4.449 4.173 3.444 1.00 0.00 C ATOM 131 O ALA A 5 3.261 3.857 3.486 1.00 0.00 O ATOM 132 CB ALA A 5 5.062 6.126 4.881 1.00 0.00 C ATOM 0 H ALA A 5 3.075 6.718 3.330 1.00 0.00 H new ATOM 0 HA ALA A 5 5.816 5.722 2.921 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.797 5.497 5.383 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.414 7.157 4.869 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.114 6.073 5.416 1.00 0.00 H new ATOM 138 N ALA A 6 5.434 3.282 3.387 1.00 0.00 N ATOM 139 CA ALA A 6 5.167 1.849 3.374 1.00 0.00 C ATOM 140 C ALA A 6 3.971 1.505 4.255 1.00 0.00 C ATOM 141 O ALA A 6 2.975 0.961 3.779 1.00 0.00 O ATOM 142 CB ALA A 6 6.399 1.079 3.827 1.00 0.00 C ATOM 0 H ALA A 6 6.423 3.527 3.349 1.00 0.00 H new ATOM 0 HA ALA A 6 4.926 1.558 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.186 0.010 3.813 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.229 1.292 3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.666 1.382 4.839 1.00 0.00 H new ATOM 148 N GLN A 7 4.078 1.824 5.541 1.00 0.00 N ATOM 149 CA GLN A 7 3.005 1.546 6.488 1.00 0.00 C ATOM 150 C GLN A 7 1.666 2.042 5.954 1.00 0.00 C ATOM 151 O GLN A 7 0.687 1.297 5.919 1.00 0.00 O ATOM 152 CB GLN A 7 3.304 2.203 7.837 1.00 0.00 C ATOM 153 CG GLN A 7 4.430 1.529 8.605 1.00 0.00 C ATOM 154 CD GLN A 7 4.303 1.710 10.105 1.00 0.00 C ATOM 155 OE1 GLN A 7 3.292 2.212 10.598 1.00 0.00 O ATOM 156 NE2 GLN A 7 5.330 1.300 10.840 1.00 0.00 N ATOM 0 H GLN A 7 4.896 2.275 5.951 1.00 0.00 H new ATOM 0 HA GLN A 7 2.944 0.466 6.623 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.562 3.249 7.673 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.401 2.190 8.447 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.438 0.465 8.371 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.385 1.936 8.273 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.148 0.890 10.389 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.301 1.395 11.855 1.00 0.00 H new ATOM 165 N GLU A 8 1.630 3.305 5.540 1.00 0.00 N ATOM 166 CA GLU A 8 0.409 3.899 5.008 1.00 0.00 C ATOM 167 C GLU A 8 -0.148 3.063 3.860 1.00 0.00 C ATOM 168 O GLU A 8 -1.207 2.447 3.983 1.00 0.00 O ATOM 169 CB GLU A 8 0.678 5.328 4.530 1.00 0.00 C ATOM 170 CG GLU A 8 1.301 6.218 5.592 1.00 0.00 C ATOM 171 CD GLU A 8 0.304 6.646 6.652 1.00 0.00 C ATOM 172 OE1 GLU A 8 -0.344 7.697 6.467 1.00 0.00 O ATOM 173 OE2 GLU A 8 0.174 5.930 7.667 1.00 0.00 O ATOM 0 H GLU A 8 2.431 3.936 5.563 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.331 3.924 5.808 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.338 5.294 3.663 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.260 5.774 4.199 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.126 5.687 6.067 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.723 7.103 5.117 1.00 0.00 H new ATOM 180 N LEU A 9 0.572 3.047 2.744 1.00 0.00 N ATOM 181 CA LEU A 9 0.150 2.288 1.572 1.00 0.00 C ATOM 182 C LEU A 9 -0.406 0.926 1.977 1.00 0.00 C ATOM 183 O LEU A 9 -1.528 0.572 1.618 1.00 0.00 O ATOM 184 CB LEU A 9 1.324 2.106 0.608 1.00 0.00 C ATOM 185 CG LEU A 9 1.810 3.370 -0.103 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.221 3.173 -0.635 1.00 0.00 C ATOM 187 CD2 LEU A 9 0.861 3.747 -1.230 1.00 0.00 C ATOM 0 H LEU A 9 1.451 3.551 2.626 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.640 2.848 1.071 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.161 1.680 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.038 1.375 -0.148 1.00 0.00 H new ATOM 0 HG LEU A 9 1.826 4.187 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.551 4.082 -1.138 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.894 2.952 0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.231 2.344 -1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.223 4.649 -1.724 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.812 2.932 -1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.133 3.931 -0.822 1.00 0.00 H new ATOM 199 N GLN A 10 0.387 0.169 2.728 1.00 0.00 N ATOM 200 CA GLN A 10 -0.027 -1.153 3.183 1.00 0.00 C ATOM 201 C GLN A 10 -1.365 -1.084 3.912 1.00 0.00 C ATOM 202 O GLN A 10 -2.319 -1.768 3.544 1.00 0.00 O ATOM 203 CB GLN A 10 1.037 -1.756 4.102 1.00 0.00 C ATOM 204 CG GLN A 10 2.215 -2.361 3.354 1.00 0.00 C ATOM 205 CD GLN A 10 3.185 -3.076 4.274 1.00 0.00 C ATOM 206 OE1 GLN A 10 3.216 -4.306 4.326 1.00 0.00 O ATOM 207 NE2 GLN A 10 3.984 -2.308 5.005 1.00 0.00 N ATOM 0 H GLN A 10 1.319 0.448 3.034 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.144 -1.791 2.307 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.404 -0.982 4.776 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.576 -2.526 4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.844 -3.063 2.607 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.743 -1.573 2.817 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.924 -1.293 4.930 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.658 -2.733 5.642 1.00 0.00 H new ATOM 216 N ALA A 11 -1.426 -0.253 4.947 1.00 0.00 N ATOM 217 CA ALA A 11 -2.648 -0.093 5.727 1.00 0.00 C ATOM 218 C ALA A 11 -3.877 -0.078 4.824 1.00 0.00 C ATOM 219 O ALA A 11 -4.755 -0.933 4.939 1.00 0.00 O ATOM 220 CB ALA A 11 -2.583 1.182 6.554 1.00 0.00 C ATOM 0 H ALA A 11 -0.644 0.320 5.265 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.734 -0.946 6.400 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.502 1.289 7.131 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.732 1.132 7.233 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.469 2.040 5.891 1.00 0.00 H new ATOM 226 N LYS A 12 -3.933 0.899 3.926 1.00 0.00 N ATOM 227 CA LYS A 12 -5.055 1.026 3.002 1.00 0.00 C ATOM 228 C LYS A 12 -5.358 -0.308 2.328 1.00 0.00 C ATOM 229 O LYS A 12 -6.470 -0.827 2.427 1.00 0.00 O ATOM 230 CB LYS A 12 -4.752 2.088 1.943 1.00 0.00 C ATOM 231 CG LYS A 12 -5.189 3.487 2.342 1.00 0.00 C ATOM 232 CD LYS A 12 -6.689 3.556 2.578 1.00 0.00 C ATOM 233 CE LYS A 12 -7.202 4.985 2.488 1.00 0.00 C ATOM 234 NZ LYS A 12 -7.089 5.697 3.791 1.00 0.00 N ATOM 0 H LYS A 12 -3.215 1.615 3.818 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.932 1.331 3.573 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.681 2.094 1.743 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.248 1.813 1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.663 3.789 3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.910 4.193 1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.203 2.937 1.843 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.923 3.145 3.560 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.638 5.526 1.728 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.244 4.978 2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.449 6.667 3.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.647 5.195 4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.092 5.727 4.085 1.00 0.00 H new ATOM 248 N LEU A 13 -4.362 -0.859 1.643 1.00 0.00 N ATOM 249 CA LEU A 13 -4.521 -2.135 0.953 1.00 0.00 C ATOM 250 C LEU A 13 -5.283 -3.132 1.821 1.00 0.00 C ATOM 251 O LEU A 13 -6.365 -3.588 1.454 1.00 0.00 O ATOM 252 CB LEU A 13 -3.154 -2.708 0.577 1.00 0.00 C ATOM 253 CG LEU A 13 -2.317 -1.870 -0.390 1.00 0.00 C ATOM 254 CD1 LEU A 13 -1.071 -2.631 -0.815 1.00 0.00 C ATOM 255 CD2 LEU A 13 -3.143 -1.474 -1.605 1.00 0.00 C ATOM 0 H LEU A 13 -3.436 -0.442 1.550 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.096 -1.959 0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.579 -2.853 1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.304 -3.693 0.136 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.005 -0.961 0.124 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.488 -2.019 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.469 -2.863 0.064 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.362 -3.557 -1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.531 -0.878 -2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.486 -2.371 -2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.005 -0.888 -1.284 1.00 0.00 H new ATOM 267 N ALA A 14 -4.710 -3.463 2.973 1.00 0.00 N ATOM 268 CA ALA A 14 -5.337 -4.403 3.895 1.00 0.00 C ATOM 269 C ALA A 14 -6.721 -3.920 4.314 1.00 0.00 C ATOM 270 O ALA A 14 -7.607 -4.724 4.603 1.00 0.00 O ATOM 271 CB ALA A 14 -4.455 -4.609 5.118 1.00 0.00 C ATOM 0 H ALA A 14 -3.813 -3.095 3.290 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.454 -5.356 3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.935 -5.313 5.798 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.489 -5.006 4.807 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.309 -3.656 5.626 1.00 0.00 H new ATOM 277 N GLU A 15 -6.900 -2.603 4.344 1.00 0.00 N ATOM 278 CA GLU A 15 -8.177 -2.014 4.729 1.00 0.00 C ATOM 279 C GLU A 15 -9.285 -2.445 3.772 1.00 0.00 C ATOM 280 O GLU A 15 -10.378 -2.818 4.199 1.00 0.00 O ATOM 281 CB GLU A 15 -8.074 -0.488 4.754 1.00 0.00 C ATOM 282 CG GLU A 15 -9.092 0.176 5.666 1.00 0.00 C ATOM 283 CD GLU A 15 -8.796 -0.051 7.135 1.00 0.00 C ATOM 284 OE1 GLU A 15 -7.610 -0.233 7.481 1.00 0.00 O ATOM 285 OE2 GLU A 15 -9.751 -0.047 7.940 1.00 0.00 O ATOM 0 H GLU A 15 -6.177 -1.924 4.106 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.425 -2.370 5.729 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.072 -0.205 5.076 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.203 -0.107 3.741 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.110 1.247 5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.086 -0.209 5.436 1.00 0.00 H new ATOM 292 N ILE A 16 -8.994 -2.389 2.477 1.00 0.00 N ATOM 293 CA ILE A 16 -9.965 -2.773 1.460 1.00 0.00 C ATOM 294 C ILE A 16 -10.008 -4.287 1.285 1.00 0.00 C ATOM 295 O ILE A 16 -10.750 -4.805 0.451 1.00 0.00 O ATOM 296 CB ILE A 16 -9.646 -2.119 0.102 1.00 0.00 C ATOM 297 CG1 ILE A 16 -8.210 -2.439 -0.317 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.860 -0.615 0.175 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.914 -2.105 -1.763 1.00 0.00 C ATOM 0 H ILE A 16 -8.094 -2.082 2.107 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.938 -2.422 1.804 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.323 -2.526 -0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.522 -1.887 0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.019 -3.499 -0.151 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.630 -0.167 -0.792 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.898 -0.407 0.434 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.205 -0.191 0.936 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.878 -2.358 -1.990 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.578 -2.677 -2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.072 -1.040 -1.930 1.00 0.00 H new ATOM 311 N GLY A 17 -9.208 -4.992 2.079 1.00 0.00 N ATOM 312 CA GLY A 17 -9.171 -6.441 1.997 1.00 0.00 C ATOM 313 C GLY A 17 -8.166 -6.939 0.977 1.00 0.00 C ATOM 314 O GLY A 17 -8.375 -7.973 0.345 1.00 0.00 O ATOM 0 H GLY A 17 -8.585 -4.586 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.924 -6.851 2.976 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.162 -6.812 1.737 1.00 0.00 H new ATOM 318 N ALA A 18 -7.074 -6.200 0.816 1.00 0.00 N ATOM 319 CA ALA A 18 -6.033 -6.572 -0.135 1.00 0.00 C ATOM 320 C ALA A 18 -4.764 -7.013 0.586 1.00 0.00 C ATOM 321 O ALA A 18 -4.419 -6.505 1.653 1.00 0.00 O ATOM 322 CB ALA A 18 -5.734 -5.412 -1.072 1.00 0.00 C ATOM 0 H ALA A 18 -6.887 -5.340 1.332 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.397 -7.414 -0.723 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.955 -5.705 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.637 -5.145 -1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.395 -4.554 -0.492 1.00 0.00 H new ATOM 328 N PRO A 19 -4.051 -7.982 -0.008 1.00 0.00 N ATOM 329 CA PRO A 19 -2.808 -8.512 0.561 1.00 0.00 C ATOM 330 C PRO A 19 -1.667 -7.502 0.504 1.00 0.00 C ATOM 331 O PRO A 19 -1.310 -7.014 -0.569 1.00 0.00 O ATOM 332 CB PRO A 19 -2.498 -9.719 -0.328 1.00 0.00 C ATOM 333 CG PRO A 19 -3.166 -9.416 -1.625 1.00 0.00 C ATOM 334 CD PRO A 19 -4.402 -8.633 -1.281 1.00 0.00 C ATOM 0 HA PRO A 19 -2.916 -8.759 1.617 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.424 -9.850 -0.457 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.881 -10.641 0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.509 -8.841 -2.277 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.420 -10.333 -2.157 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.642 -7.902 -2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.272 -9.281 -1.174 1.00 0.00 H new ATOM 342 N ILE A 20 -1.098 -7.193 1.665 1.00 0.00 N ATOM 343 CA ILE A 20 0.003 -6.243 1.746 1.00 0.00 C ATOM 344 C ILE A 20 1.342 -6.930 1.498 1.00 0.00 C ATOM 345 O ILE A 20 2.306 -6.716 2.232 1.00 0.00 O ATOM 346 CB ILE A 20 0.044 -5.544 3.118 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.196 -6.578 4.236 1.00 0.00 C ATOM 348 CG2 ILE A 20 -1.211 -4.711 3.326 1.00 0.00 C ATOM 349 CD1 ILE A 20 0.607 -5.977 5.562 1.00 0.00 C ATOM 0 H ILE A 20 -1.382 -7.587 2.562 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.168 -5.496 0.971 1.00 0.00 H new ATOM 0 HB ILE A 20 0.906 -4.878 3.145 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.749 -7.106 4.363 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.937 -7.319 3.937 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.167 -4.224 4.300 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.279 -3.954 2.544 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.088 -5.357 3.283 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.696 -6.767 6.308 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.567 -5.473 5.451 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.145 -5.257 5.884 1.00 0.00 H new ATOM 361 N GLN A 21 1.393 -7.754 0.456 1.00 0.00 N ATOM 362 CA GLN A 21 2.614 -8.472 0.110 1.00 0.00 C ATOM 363 C GLN A 21 3.308 -7.823 -1.083 1.00 0.00 C ATOM 364 O GLN A 21 2.665 -7.465 -2.068 1.00 0.00 O ATOM 365 CB GLN A 21 2.300 -9.936 -0.202 1.00 0.00 C ATOM 366 CG GLN A 21 3.532 -10.824 -0.261 1.00 0.00 C ATOM 367 CD GLN A 21 3.879 -11.430 1.085 1.00 0.00 C ATOM 368 OE1 GLN A 21 3.052 -12.094 1.711 1.00 0.00 O ATOM 369 NE2 GLN A 21 5.107 -11.205 1.537 1.00 0.00 N ATOM 0 H GLN A 21 0.604 -7.941 -0.163 1.00 0.00 H new ATOM 0 HA GLN A 21 3.286 -8.427 0.967 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.620 -10.323 0.557 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.777 -9.991 -1.157 1.00 0.00 H new ATOM 0 HG2 GLN A 21 3.365 -11.623 -0.983 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.379 -10.240 -0.622 1.00 0.00 H new ATOM 0 HE21 GLN A 21 5.760 -10.649 0.985 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.398 -11.588 2.436 1.00 0.00 H new ATOM 378 N GLY A 22 4.626 -7.673 -0.986 1.00 0.00 N ATOM 379 CA GLY A 22 5.385 -7.066 -2.064 1.00 0.00 C ATOM 380 C GLY A 22 6.141 -5.831 -1.616 1.00 0.00 C ATOM 381 O GLY A 22 5.855 -5.269 -0.560 1.00 0.00 O ATOM 0 H GLY A 22 5.181 -7.961 -0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.090 -7.795 -2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.708 -6.800 -2.876 1.00 0.00 H new ATOM 385 N ASN A 23 7.110 -5.409 -2.422 1.00 0.00 N ATOM 386 CA ASN A 23 7.912 -4.233 -2.102 1.00 0.00 C ATOM 387 C ASN A 23 7.155 -2.951 -2.437 1.00 0.00 C ATOM 388 O ASN A 23 6.142 -2.981 -3.135 1.00 0.00 O ATOM 389 CB ASN A 23 9.237 -4.271 -2.865 1.00 0.00 C ATOM 390 CG ASN A 23 9.875 -5.647 -2.849 1.00 0.00 C ATOM 391 OD1 ASN A 23 10.502 -6.041 -1.866 1.00 0.00 O ATOM 392 ND2 ASN A 23 9.716 -6.385 -3.941 1.00 0.00 N ATOM 0 H ASN A 23 7.359 -5.863 -3.301 1.00 0.00 H new ATOM 0 HA ASN A 23 8.117 -4.243 -1.031 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.068 -3.964 -3.897 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.926 -3.549 -2.427 1.00 0.00 H new ATOM 0 HD21 ASN A 23 10.122 -7.320 -3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 23 9.188 -6.017 -4.733 1.00 0.00 H new ATOM 399 N ARG A 24 7.655 -1.827 -1.935 1.00 0.00 N ATOM 400 CA ARG A 24 7.027 -0.535 -2.180 1.00 0.00 C ATOM 401 C ARG A 24 6.501 -0.448 -3.610 1.00 0.00 C ATOM 402 O ARG A 24 5.303 -0.279 -3.831 1.00 0.00 O ATOM 403 CB ARG A 24 8.022 0.598 -1.922 1.00 0.00 C ATOM 404 CG ARG A 24 7.372 1.967 -1.807 1.00 0.00 C ATOM 405 CD ARG A 24 8.410 3.065 -1.640 1.00 0.00 C ATOM 406 NE ARG A 24 9.115 3.346 -2.888 1.00 0.00 N ATOM 407 CZ ARG A 24 8.538 3.898 -3.950 1.00 0.00 C ATOM 408 NH1 ARG A 24 7.254 4.227 -3.914 1.00 0.00 N ATOM 409 NH2 ARG A 24 9.246 4.123 -5.049 1.00 0.00 N ATOM 0 H ARG A 24 8.494 -1.785 -1.356 1.00 0.00 H new ATOM 0 HA ARG A 24 6.186 -0.433 -1.495 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.569 0.387 -1.003 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.753 0.619 -2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.774 2.163 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.690 1.977 -0.956 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.923 3.974 -1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.129 2.771 -0.876 1.00 0.00 H new ATOM 0 HE ARG A 24 10.104 3.105 -2.948 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.707 4.056 -3.070 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.813 4.651 -4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.234 3.872 -5.079 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.802 4.547 -5.864 1.00 0.00 H new ATOM 423 N GLU A 25 7.407 -0.566 -4.576 1.00 0.00 N ATOM 424 CA GLU A 25 7.034 -0.500 -5.984 1.00 0.00 C ATOM 425 C GLU A 25 5.724 -1.242 -6.235 1.00 0.00 C ATOM 426 O GLU A 25 4.756 -0.663 -6.726 1.00 0.00 O ATOM 427 CB GLU A 25 8.143 -1.090 -6.857 1.00 0.00 C ATOM 428 CG GLU A 25 9.231 -0.093 -7.216 1.00 0.00 C ATOM 429 CD GLU A 25 10.050 -0.529 -8.415 1.00 0.00 C ATOM 430 OE1 GLU A 25 10.729 -1.573 -8.323 1.00 0.00 O ATOM 431 OE2 GLU A 25 10.011 0.174 -9.447 1.00 0.00 O ATOM 0 H GLU A 25 8.403 -0.708 -4.409 1.00 0.00 H new ATOM 0 HA GLU A 25 6.894 0.548 -6.248 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.594 -1.934 -6.336 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.703 -1.480 -7.775 1.00 0.00 H new ATOM 0 HG2 GLU A 25 8.776 0.876 -7.424 1.00 0.00 H new ATOM 0 HG3 GLU A 25 9.891 0.042 -6.360 1.00 0.00 H new ATOM 438 N GLU A 26 5.704 -2.527 -5.896 1.00 0.00 N ATOM 439 CA GLU A 26 4.515 -3.348 -6.086 1.00 0.00 C ATOM 440 C GLU A 26 3.290 -2.683 -5.465 1.00 0.00 C ATOM 441 O GLU A 26 2.240 -2.574 -6.100 1.00 0.00 O ATOM 442 CB GLU A 26 4.722 -4.735 -5.473 1.00 0.00 C ATOM 443 CG GLU A 26 5.720 -5.593 -6.232 1.00 0.00 C ATOM 444 CD GLU A 26 5.149 -6.152 -7.520 1.00 0.00 C ATOM 445 OE1 GLU A 26 3.920 -6.364 -7.582 1.00 0.00 O ATOM 446 OE2 GLU A 26 5.932 -6.376 -8.467 1.00 0.00 O ATOM 0 H GLU A 26 6.498 -3.022 -5.489 1.00 0.00 H new ATOM 0 HA GLU A 26 4.346 -3.454 -7.158 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.062 -4.621 -4.444 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.764 -5.253 -5.436 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.605 -4.999 -6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.044 -6.416 -5.595 1.00 0.00 H new ATOM 453 N LEU A 27 3.431 -2.242 -4.220 1.00 0.00 N ATOM 454 CA LEU A 27 2.336 -1.588 -3.511 1.00 0.00 C ATOM 455 C LEU A 27 1.755 -0.447 -4.340 1.00 0.00 C ATOM 456 O LEU A 27 0.570 -0.448 -4.672 1.00 0.00 O ATOM 457 CB LEU A 27 2.821 -1.057 -2.161 1.00 0.00 C ATOM 458 CG LEU A 27 3.514 -2.072 -1.251 1.00 0.00 C ATOM 459 CD1 LEU A 27 4.202 -1.367 -0.092 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.514 -3.097 -0.736 1.00 0.00 C ATOM 0 H LEU A 27 4.293 -2.325 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 27 1.552 -2.327 -3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.510 -0.233 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.965 -0.645 -1.627 1.00 0.00 H new ATOM 0 HG LEU A 27 4.272 -2.595 -1.834 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.690 -2.105 0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.948 -0.673 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.462 -0.817 0.490 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.025 -3.811 -0.090 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.732 -2.590 -0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.067 -3.625 -1.579 1.00 0.00 H new ATOM 472 N VAL A 28 2.599 0.524 -4.673 1.00 0.00 N ATOM 473 CA VAL A 28 2.170 1.670 -5.467 1.00 0.00 C ATOM 474 C VAL A 28 1.363 1.227 -6.681 1.00 0.00 C ATOM 475 O VAL A 28 0.302 1.780 -6.969 1.00 0.00 O ATOM 476 CB VAL A 28 3.374 2.506 -5.942 1.00 0.00 C ATOM 477 CG1 VAL A 28 2.909 3.676 -6.794 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.187 2.992 -4.752 1.00 0.00 C ATOM 0 H VAL A 28 3.583 0.540 -4.406 1.00 0.00 H new ATOM 0 HA VAL A 28 1.542 2.284 -4.822 1.00 0.00 H new ATOM 0 HB VAL A 28 4.014 1.873 -6.556 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.773 4.255 -7.120 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.373 3.301 -7.666 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.246 4.313 -6.208 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.033 3.581 -5.106 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.559 3.609 -4.110 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.552 2.135 -4.186 1.00 0.00 H new ATOM 488 N GLU A 29 1.872 0.224 -7.390 1.00 0.00 N ATOM 489 CA GLU A 29 1.197 -0.294 -8.574 1.00 0.00 C ATOM 490 C GLU A 29 -0.216 -0.758 -8.236 1.00 0.00 C ATOM 491 O GLU A 29 -1.186 -0.340 -8.868 1.00 0.00 O ATOM 492 CB GLU A 29 1.995 -1.452 -9.178 1.00 0.00 C ATOM 493 CG GLU A 29 1.308 -2.113 -10.361 1.00 0.00 C ATOM 494 CD GLU A 29 1.928 -3.448 -10.724 1.00 0.00 C ATOM 495 OE1 GLU A 29 2.121 -4.280 -9.814 1.00 0.00 O ATOM 496 OE2 GLU A 29 2.220 -3.660 -11.920 1.00 0.00 O ATOM 0 H GLU A 29 2.749 -0.246 -7.165 1.00 0.00 H new ATOM 0 HA GLU A 29 1.131 0.512 -9.304 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.971 -1.083 -9.495 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.172 -2.201 -8.407 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.253 -2.258 -10.129 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.357 -1.448 -11.223 1.00 0.00 H new ATOM 503 N ARG A 30 -0.325 -1.625 -7.234 1.00 0.00 N ATOM 504 CA ARG A 30 -1.619 -2.147 -6.812 1.00 0.00 C ATOM 505 C ARG A 30 -2.641 -1.022 -6.675 1.00 0.00 C ATOM 506 O ARG A 30 -3.670 -1.019 -7.351 1.00 0.00 O ATOM 507 CB ARG A 30 -1.483 -2.892 -5.483 1.00 0.00 C ATOM 508 CG ARG A 30 -2.696 -3.738 -5.133 1.00 0.00 C ATOM 509 CD ARG A 30 -2.435 -4.608 -3.913 1.00 0.00 C ATOM 510 NE ARG A 30 -1.447 -5.649 -4.184 1.00 0.00 N ATOM 511 CZ ARG A 30 -1.667 -6.677 -4.995 1.00 0.00 C ATOM 512 NH1 ARG A 30 -2.834 -6.802 -5.612 1.00 0.00 N ATOM 513 NH2 ARG A 30 -0.718 -7.584 -5.191 1.00 0.00 N ATOM 0 H ARG A 30 0.468 -1.981 -6.700 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.969 -2.841 -7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.603 -3.533 -5.524 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.313 -2.168 -4.686 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.551 -3.089 -4.942 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.958 -4.369 -5.982 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.087 -3.983 -3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.368 -5.069 -3.590 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.538 -5.583 -3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.566 -6.107 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.000 -7.593 -6.234 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.181 -7.492 -4.718 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.888 -8.373 -5.814 1.00 0.00 H new ATOM 527 N LEU A 31 -2.350 -0.070 -5.796 1.00 0.00 N ATOM 528 CA LEU A 31 -3.243 1.061 -5.569 1.00 0.00 C ATOM 529 C LEU A 31 -3.599 1.746 -6.885 1.00 0.00 C ATOM 530 O LEU A 31 -4.753 2.107 -7.114 1.00 0.00 O ATOM 531 CB LEU A 31 -2.594 2.066 -4.617 1.00 0.00 C ATOM 532 CG LEU A 31 -2.664 1.723 -3.128 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.629 2.519 -2.348 1.00 0.00 C ATOM 534 CD2 LEU A 31 -4.061 1.986 -2.586 1.00 0.00 C ATOM 0 H LEU A 31 -1.503 -0.058 -5.229 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.160 0.683 -5.117 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.546 2.175 -4.895 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.066 3.037 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.443 0.662 -3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.693 2.262 -1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.632 2.281 -2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.819 3.585 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.093 1.737 -1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.311 3.039 -2.719 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.782 1.371 -3.125 1.00 0.00 H new ATOM 546 N GLN A 32 -2.601 1.919 -7.745 1.00 0.00 N ATOM 547 CA GLN A 32 -2.810 2.559 -9.038 1.00 0.00 C ATOM 548 C GLN A 32 -3.846 1.800 -9.860 1.00 0.00 C ATOM 549 O GLN A 32 -4.747 2.399 -10.448 1.00 0.00 O ATOM 550 CB GLN A 32 -1.491 2.642 -9.809 1.00 0.00 C ATOM 551 CG GLN A 32 -0.709 3.918 -9.541 1.00 0.00 C ATOM 552 CD GLN A 32 -1.350 5.139 -10.172 1.00 0.00 C ATOM 553 OE1 GLN A 32 -2.137 5.025 -11.112 1.00 0.00 O ATOM 554 NE2 GLN A 32 -1.016 6.316 -9.656 1.00 0.00 N ATOM 0 H GLN A 32 -1.640 1.625 -7.570 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.183 3.568 -8.860 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.872 1.784 -9.547 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.699 2.570 -10.877 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.628 4.070 -8.465 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.305 3.806 -9.925 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.360 6.363 -8.877 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.416 7.173 -10.039 1.00 0.00 H new ATOM 563 N SER A 33 -3.712 0.478 -9.898 1.00 0.00 N ATOM 564 CA SER A 33 -4.634 -0.363 -10.651 1.00 0.00 C ATOM 565 C SER A 33 -6.054 -0.235 -10.107 1.00 0.00 C ATOM 566 O SER A 33 -7.008 -0.061 -10.866 1.00 0.00 O ATOM 567 CB SER A 33 -4.185 -1.824 -10.598 1.00 0.00 C ATOM 568 OG SER A 33 -2.833 -1.957 -11.000 1.00 0.00 O ATOM 0 H SER A 33 -2.973 -0.034 -9.416 1.00 0.00 H new ATOM 0 HA SER A 33 -4.629 -0.027 -11.688 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.306 -2.208 -9.585 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.821 -2.427 -11.246 1.00 0.00 H new ATOM 0 HG SER A 33 -2.247 -1.611 -10.295 1.00 0.00 H new ATOM 574 N TYR A 34 -6.186 -0.322 -8.788 1.00 0.00 N ATOM 575 CA TYR A 34 -7.488 -0.219 -8.142 1.00 0.00 C ATOM 576 C TYR A 34 -8.175 1.094 -8.505 1.00 0.00 C ATOM 577 O TYR A 34 -9.280 1.102 -9.049 1.00 0.00 O ATOM 578 CB TYR A 34 -7.337 -0.325 -6.623 1.00 0.00 C ATOM 579 CG TYR A 34 -8.566 0.115 -5.860 1.00 0.00 C ATOM 580 CD1 TYR A 34 -8.789 1.457 -5.576 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.505 -0.812 -5.424 1.00 0.00 C ATOM 582 CE1 TYR A 34 -9.910 1.863 -4.879 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.630 -0.415 -4.727 1.00 0.00 C ATOM 584 CZ TYR A 34 -10.827 0.923 -4.456 1.00 0.00 C ATOM 585 OH TYR A 34 -11.946 1.324 -3.762 1.00 0.00 O ATOM 0 H TYR A 34 -5.407 -0.464 -8.146 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.107 -1.042 -8.498 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.107 -1.358 -6.360 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.488 0.281 -6.308 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.073 2.195 -5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.353 -1.860 -5.634 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.068 2.910 -4.666 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.351 -1.148 -4.396 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.490 0.540 -3.538 1.00 0.00 H new ATOM 595 N THR A 35 -7.511 2.205 -8.202 1.00 0.00 N ATOM 596 CA THR A 35 -8.055 3.525 -8.495 1.00 0.00 C ATOM 597 C THR A 35 -8.444 3.645 -9.964 1.00 0.00 C ATOM 598 O THR A 35 -9.449 4.271 -10.301 1.00 0.00 O ATOM 599 CB THR A 35 -7.048 4.638 -8.149 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.796 4.650 -6.740 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.572 5.997 -8.588 1.00 0.00 C ATOM 0 H THR A 35 -6.595 2.217 -7.753 1.00 0.00 H new ATOM 0 HA THR A 35 -8.944 3.645 -7.875 1.00 0.00 H new ATOM 0 HB THR A 35 -6.119 4.436 -8.682 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.020 5.218 -6.551 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.844 6.767 -8.333 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.734 5.993 -9.666 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.514 6.205 -8.080 1.00 0.00 H new ATOM 609 N ARG A 36 -7.641 3.042 -10.835 1.00 0.00 N ATOM 610 CA ARG A 36 -7.901 3.082 -12.269 1.00 0.00 C ATOM 611 C ARG A 36 -9.125 2.242 -12.623 1.00 0.00 C ATOM 612 O ARG A 36 -9.952 2.648 -13.439 1.00 0.00 O ATOM 613 CB ARG A 36 -6.682 2.579 -13.044 1.00 0.00 C ATOM 614 CG ARG A 36 -5.695 3.677 -13.406 1.00 0.00 C ATOM 615 CD ARG A 36 -4.895 3.320 -14.649 1.00 0.00 C ATOM 616 NE ARG A 36 -3.875 4.321 -14.949 1.00 0.00 N ATOM 617 CZ ARG A 36 -3.141 4.313 -16.057 1.00 0.00 C ATOM 618 NH1 ARG A 36 -3.315 3.362 -16.964 1.00 0.00 N ATOM 619 NH2 ARG A 36 -2.233 5.258 -16.259 1.00 0.00 N ATOM 0 H ARG A 36 -6.805 2.520 -10.572 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.099 4.117 -12.549 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.170 1.823 -12.448 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.019 2.090 -13.958 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.233 4.610 -13.574 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.015 3.846 -12.571 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.420 2.349 -14.508 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.570 3.224 -15.499 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.717 5.067 -14.271 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.013 2.634 -16.812 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.750 3.358 -17.814 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.097 5.992 -15.564 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.670 5.251 -17.110 1.00 0.00 H new ATOM 633 N GLN A 37 -9.231 1.070 -12.005 1.00 0.00 N ATOM 634 CA GLN A 37 -10.352 0.173 -12.257 1.00 0.00 C ATOM 635 C GLN A 37 -11.644 0.741 -11.679 1.00 0.00 C ATOM 636 O GLN A 37 -12.571 1.081 -12.415 1.00 0.00 O ATOM 637 CB GLN A 37 -10.074 -1.206 -11.657 1.00 0.00 C ATOM 638 CG GLN A 37 -8.957 -1.961 -12.359 1.00 0.00 C ATOM 639 CD GLN A 37 -8.406 -3.099 -11.523 1.00 0.00 C ATOM 640 OE1 GLN A 37 -8.900 -3.377 -10.430 1.00 0.00 O ATOM 641 NE2 GLN A 37 -7.376 -3.764 -12.033 1.00 0.00 N ATOM 0 H GLN A 37 -8.554 0.720 -11.327 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.470 0.075 -13.336 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.817 -1.090 -10.604 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -10.986 -1.802 -11.699 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -9.329 -2.357 -13.304 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.151 -1.268 -12.599 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.998 -3.499 -12.943 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.963 -4.539 -11.515 1.00 0.00 H new ATOM 650 N THR A 38 -11.700 0.842 -10.354 1.00 0.00 N ATOM 651 CA THR A 38 -12.878 1.367 -9.676 1.00 0.00 C ATOM 652 C THR A 38 -13.154 2.808 -10.090 1.00 0.00 C ATOM 653 O THR A 38 -14.259 3.143 -10.513 1.00 0.00 O ATOM 654 CB THR A 38 -12.720 1.306 -8.145 1.00 0.00 C ATOM 655 OG1 THR A 38 -11.556 2.037 -7.743 1.00 0.00 O ATOM 656 CG2 THR A 38 -12.609 -0.135 -7.670 1.00 0.00 C ATOM 0 H THR A 38 -10.942 0.567 -9.729 1.00 0.00 H new ATOM 0 HA THR A 38 -13.718 0.739 -9.972 1.00 0.00 H new ATOM 0 HB THR A 38 -13.604 1.754 -7.692 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.758 1.618 -8.128 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.498 -0.153 -6.586 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.509 -0.681 -7.952 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.740 -0.604 -8.131 1.00 0.00 H new ATOM 664 N GLY A 39 -12.139 3.659 -9.966 1.00 0.00 N ATOM 665 CA GLY A 39 -12.293 5.055 -10.331 1.00 0.00 C ATOM 666 C GLY A 39 -12.466 5.955 -9.124 1.00 0.00 C ATOM 667 O GLY A 39 -13.071 7.023 -9.219 1.00 0.00 O ATOM 0 H GLY A 39 -11.214 3.406 -9.619 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.420 5.377 -10.898 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -13.157 5.162 -10.987 1.00 0.00 H new ATOM 671 N ILE A 40 -11.935 5.523 -7.985 1.00 0.00 N ATOM 672 CA ILE A 40 -12.034 6.298 -6.754 1.00 0.00 C ATOM 673 C ILE A 40 -10.654 6.580 -6.170 1.00 0.00 C ATOM 674 O ILE A 40 -10.066 5.731 -5.500 1.00 0.00 O ATOM 675 CB ILE A 40 -12.887 5.570 -5.699 1.00 0.00 C ATOM 676 CG1 ILE A 40 -14.319 5.386 -6.207 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.880 6.343 -4.388 1.00 0.00 C ATOM 678 CD1 ILE A 40 -15.111 4.363 -5.424 1.00 0.00 C ATOM 0 H ILE A 40 -11.432 4.641 -7.889 1.00 0.00 H new ATOM 0 HA ILE A 40 -12.516 7.241 -7.012 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.455 4.585 -5.521 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.837 6.344 -6.165 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -14.289 5.086 -7.254 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.487 5.816 -3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.857 6.428 -4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -13.291 7.339 -4.551 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -16.116 4.285 -5.839 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.616 3.394 -5.487 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -15.173 4.672 -4.380 1.00 0.00 H new ATOM 690 N VAL A 41 -10.144 7.781 -6.426 1.00 0.00 N ATOM 691 CA VAL A 41 -8.834 8.177 -5.922 1.00 0.00 C ATOM 692 C VAL A 41 -8.800 8.152 -4.399 1.00 0.00 C ATOM 693 O VAL A 41 -9.679 8.705 -3.737 1.00 0.00 O ATOM 694 CB VAL A 41 -8.449 9.587 -6.410 1.00 0.00 C ATOM 695 CG1 VAL A 41 -7.104 10.003 -5.833 1.00 0.00 C ATOM 696 CG2 VAL A 41 -8.424 9.636 -7.930 1.00 0.00 C ATOM 0 H VAL A 41 -10.617 8.496 -6.979 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.114 7.456 -6.310 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.202 10.292 -6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.849 11.001 -6.189 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.161 10.009 -4.745 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.337 9.297 -6.152 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.150 10.639 -8.257 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.693 8.920 -8.305 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.411 9.384 -8.318 1.00 0.00 H new ATOM 706 N LEU A 42 -7.779 7.506 -3.846 1.00 0.00 N ATOM 707 CA LEU A 42 -7.629 7.408 -2.398 1.00 0.00 C ATOM 708 C LEU A 42 -6.853 8.600 -1.849 1.00 0.00 C ATOM 709 O LEU A 42 -5.680 8.790 -2.170 1.00 0.00 O ATOM 710 CB LEU A 42 -6.916 6.106 -2.027 1.00 0.00 C ATOM 711 CG LEU A 42 -7.559 4.818 -2.544 1.00 0.00 C ATOM 712 CD1 LEU A 42 -6.622 3.637 -2.344 1.00 0.00 C ATOM 713 CD2 LEU A 42 -8.889 4.569 -1.848 1.00 0.00 C ATOM 0 H LEU A 42 -7.043 7.042 -4.378 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.624 7.410 -1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.894 6.155 -2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.853 6.046 -0.940 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.746 4.931 -3.612 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.096 2.729 -2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.694 3.812 -2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.403 3.522 -1.282 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.332 3.649 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.726 4.477 -0.774 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.563 5.403 -2.042 1.00 0.00 H new ATOM 725 N ASN A 43 -7.515 9.399 -1.019 1.00 0.00 N ATOM 726 CA ASN A 43 -6.886 10.573 -0.424 1.00 0.00 C ATOM 727 C ASN A 43 -6.209 10.217 0.896 1.00 0.00 C ATOM 728 O ASN A 43 -6.789 9.532 1.738 1.00 0.00 O ATOM 729 CB ASN A 43 -7.924 11.673 -0.196 1.00 0.00 C ATOM 730 CG ASN A 43 -9.021 11.245 0.759 1.00 0.00 C ATOM 731 OD1 ASN A 43 -8.915 11.440 1.970 1.00 0.00 O ATOM 732 ND2 ASN A 43 -10.082 10.657 0.218 1.00 0.00 N ATOM 0 H ASN A 43 -8.486 9.255 -0.743 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.126 10.937 -1.116 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.428 12.560 0.199 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.367 11.954 -1.151 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.851 10.347 0.812 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -10.128 10.516 -0.791 1.00 0.00 H new ATOM 739 N ARG A 44 -4.977 10.687 1.069 1.00 0.00 N ATOM 740 CA ARG A 44 -4.221 10.417 2.285 1.00 0.00 C ATOM 741 C ARG A 44 -5.136 10.419 3.506 1.00 0.00 C ATOM 742 O ARG A 44 -6.089 11.192 3.597 1.00 0.00 O ATOM 743 CB ARG A 44 -3.113 11.458 2.463 1.00 0.00 C ATOM 744 CG ARG A 44 -1.816 11.092 1.760 1.00 0.00 C ATOM 745 CD ARG A 44 -0.813 12.234 1.813 1.00 0.00 C ATOM 746 NE ARG A 44 -1.127 13.283 0.847 1.00 0.00 N ATOM 747 CZ ARG A 44 -0.781 13.230 -0.434 1.00 0.00 C ATOM 748 NH1 ARG A 44 -0.114 12.183 -0.901 1.00 0.00 N ATOM 749 NH2 ARG A 44 -1.103 14.224 -1.251 1.00 0.00 N ATOM 0 H ARG A 44 -4.482 11.256 0.382 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.771 9.429 2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.464 12.418 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.916 11.588 3.527 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.385 10.206 2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.023 10.836 0.721 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.799 12.658 2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.187 11.848 1.616 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.640 14.101 1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.134 11.416 -0.276 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.151 12.145 -1.885 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.617 15.030 -0.896 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.837 14.182 -2.235 1.00 0.00 H new