USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 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 -160:sc= 0.0819 USER MOD Set 1.2: A 35 THR OG1 : rot 73:sc= 0.0834 USER MOD Single : A 1 TYR N :NH3+ 163:sc= 0.253 (180deg=0.0586) USER MOD Single : A 7 GLN : amide:sc= -0.803 X(o=-0.8,f=-0.38) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0218 F(o=-1,f=-0.022) USER MOD Single : A 12 LYS NZ :NH3+ -139:sc= -0.0238 (180deg=-0.322) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 32 GLN : amide:sc= -0.343 K(o=-0.34,f=-3.5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot -56:sc= 0.881 USER MOD Single : A 43 ASN : amide:sc=-0.00676 K(o=-0.0068,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.343 7.539 -6.121 1.00 0.00 N ATOM 67 CA TYR A 1 1.427 7.108 -4.731 1.00 0.00 C ATOM 68 C TYR A 1 2.855 6.713 -4.368 1.00 0.00 C ATOM 69 O TYR A 1 3.114 5.580 -3.962 1.00 0.00 O ATOM 70 CB TYR A 1 0.481 5.932 -4.482 1.00 0.00 C ATOM 71 CG TYR A 1 -0.964 6.239 -4.804 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.641 7.258 -4.146 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.651 5.509 -5.766 1.00 0.00 C ATOM 74 CE1 TYR A 1 -2.962 7.541 -4.437 1.00 0.00 C ATOM 75 CE2 TYR A 1 -2.972 5.786 -6.064 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.623 6.803 -5.396 1.00 0.00 C ATOM 77 OH TYR A 1 -4.938 7.082 -5.689 1.00 0.00 O ATOM 0 H1 TYR A 1 0.350 7.526 -6.429 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.720 8.504 -6.209 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.899 6.895 -6.718 1.00 0.00 H new ATOM 0 HA TYR A 1 1.130 7.945 -4.099 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.806 5.082 -5.082 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.556 5.631 -3.437 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.127 7.839 -3.395 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.144 4.712 -6.290 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.474 8.336 -3.916 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.492 5.210 -6.815 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.348 6.306 -6.125 1.00 0.00 H new ATOM 87 N GLY A 2 3.780 7.656 -4.518 1.00 0.00 N ATOM 88 CA GLY A 2 5.171 7.388 -4.202 1.00 0.00 C ATOM 89 C GLY A 2 5.584 7.971 -2.865 1.00 0.00 C ATOM 90 O GLY A 2 6.301 7.330 -2.097 1.00 0.00 O ATOM 0 H GLY A 2 3.591 8.601 -4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.337 6.311 -4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.805 7.801 -4.987 1.00 0.00 H new ATOM 94 N ALA A 3 5.133 9.190 -2.588 1.00 0.00 N ATOM 95 CA ALA A 3 5.461 9.858 -1.335 1.00 0.00 C ATOM 96 C ALA A 3 4.893 9.097 -0.142 1.00 0.00 C ATOM 97 O ALA A 3 5.291 9.327 1.000 1.00 0.00 O ATOM 98 CB ALA A 3 4.939 11.288 -1.347 1.00 0.00 C ATOM 0 H ALA A 3 4.540 9.735 -3.214 1.00 0.00 H new ATOM 0 HA ALA A 3 6.546 9.879 -1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.191 11.775 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.395 11.835 -2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.856 11.279 -1.473 1.00 0.00 H new ATOM 104 N TRP A 4 3.962 8.190 -0.414 1.00 0.00 N ATOM 105 CA TRP A 4 3.339 7.394 0.639 1.00 0.00 C ATOM 106 C TRP A 4 4.358 6.472 1.299 1.00 0.00 C ATOM 107 O TRP A 4 5.265 5.962 0.642 1.00 0.00 O ATOM 108 CB TRP A 4 2.183 6.572 0.068 1.00 0.00 C ATOM 109 CG TRP A 4 0.969 7.392 -0.246 1.00 0.00 C ATOM 110 CD1 TRP A 4 0.943 8.698 -0.646 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.396 6.962 -0.185 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.355 9.106 -0.837 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.195 8.059 -0.562 1.00 0.00 C ATOM 114 CE3 TRP A 4 -1.019 5.757 0.149 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -2.585 7.984 -0.611 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.398 5.685 0.099 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.169 6.792 -0.279 1.00 0.00 C ATOM 0 H TRP A 4 3.621 7.987 -1.354 1.00 0.00 H new ATOM 0 HA TRP A 4 2.951 8.076 1.395 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.518 6.069 -0.839 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.912 5.794 0.782 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.815 9.319 -0.791 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.646 10.037 -1.135 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.434 4.898 0.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.181 8.837 -0.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.890 4.759 0.356 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.245 6.703 -0.309 1.00 0.00 H new ATOM 128 N ALA A 5 4.203 6.263 2.602 1.00 0.00 N ATOM 129 CA ALA A 5 5.109 5.400 3.351 1.00 0.00 C ATOM 130 C ALA A 5 4.588 3.967 3.398 1.00 0.00 C ATOM 131 O ALA A 5 3.379 3.737 3.422 1.00 0.00 O ATOM 132 CB ALA A 5 5.307 5.938 4.760 1.00 0.00 C ATOM 0 H ALA A 5 3.459 6.679 3.161 1.00 0.00 H new ATOM 0 HA ALA A 5 6.071 5.393 2.839 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.986 5.284 5.307 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.731 6.941 4.710 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.346 5.976 5.273 1.00 0.00 H new ATOM 138 N ALA A 6 5.508 3.008 3.411 1.00 0.00 N ATOM 139 CA ALA A 6 5.141 1.598 3.457 1.00 0.00 C ATOM 140 C ALA A 6 3.894 1.383 4.308 1.00 0.00 C ATOM 141 O ALA A 6 2.893 0.847 3.833 1.00 0.00 O ATOM 142 CB ALA A 6 6.299 0.769 3.994 1.00 0.00 C ATOM 0 H ALA A 6 6.513 3.182 3.390 1.00 0.00 H new ATOM 0 HA ALA A 6 4.916 1.273 2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.011 -0.282 4.023 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.165 0.890 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.551 1.104 5.000 1.00 0.00 H new ATOM 148 N GLN A 7 3.963 1.803 5.567 1.00 0.00 N ATOM 149 CA GLN A 7 2.839 1.655 6.484 1.00 0.00 C ATOM 150 C GLN A 7 1.551 2.180 5.857 1.00 0.00 C ATOM 151 O GLN A 7 0.532 1.491 5.840 1.00 0.00 O ATOM 152 CB GLN A 7 3.120 2.393 7.794 1.00 0.00 C ATOM 153 CG GLN A 7 2.421 1.783 8.998 1.00 0.00 C ATOM 154 CD GLN A 7 2.812 0.337 9.229 1.00 0.00 C ATOM 155 OE1 GLN A 7 3.813 0.049 9.886 1.00 0.00 O ATOM 156 NE2 GLN A 7 2.022 -0.584 8.689 1.00 0.00 N ATOM 0 H GLN A 7 4.785 2.248 5.975 1.00 0.00 H new ATOM 0 HA GLN A 7 2.713 0.593 6.694 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.195 2.400 7.974 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.807 3.432 7.690 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.661 2.367 9.887 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.342 1.846 8.857 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.202 -0.301 8.152 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.235 -1.574 8.811 1.00 0.00 H new ATOM 165 N GLU A 8 1.606 3.405 5.343 1.00 0.00 N ATOM 166 CA GLU A 8 0.444 4.022 4.716 1.00 0.00 C ATOM 167 C GLU A 8 -0.133 3.118 3.630 1.00 0.00 C ATOM 168 O GLU A 8 -1.308 2.749 3.672 1.00 0.00 O ATOM 169 CB GLU A 8 0.819 5.380 4.119 1.00 0.00 C ATOM 170 CG GLU A 8 1.195 6.420 5.160 1.00 0.00 C ATOM 171 CD GLU A 8 -0.016 7.103 5.766 1.00 0.00 C ATOM 172 OE1 GLU A 8 -0.681 7.878 5.046 1.00 0.00 O ATOM 173 OE2 GLU A 8 -0.299 6.864 6.958 1.00 0.00 O ATOM 0 H GLU A 8 2.442 3.989 5.349 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.316 4.168 5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.655 5.247 3.432 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.020 5.753 3.532 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.773 5.944 5.952 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.840 7.170 4.702 1.00 0.00 H new ATOM 180 N LEU A 9 0.701 2.766 2.658 1.00 0.00 N ATOM 181 CA LEU A 9 0.275 1.906 1.559 1.00 0.00 C ATOM 182 C LEU A 9 -0.365 0.626 2.086 1.00 0.00 C ATOM 183 O LEU A 9 -1.502 0.303 1.742 1.00 0.00 O ATOM 184 CB LEU A 9 1.466 1.562 0.663 1.00 0.00 C ATOM 185 CG LEU A 9 2.259 2.749 0.116 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.646 2.307 -0.326 1.00 0.00 C ATOM 187 CD2 LEU A 9 1.513 3.402 -1.038 1.00 0.00 C ATOM 0 H LEU A 9 1.676 3.062 2.608 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.468 2.448 0.974 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.147 0.925 1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.103 0.974 -0.180 1.00 0.00 H new ATOM 0 HG LEU A 9 2.371 3.484 0.913 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.195 3.165 -0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.182 1.886 0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.556 1.552 -1.107 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.092 4.245 -1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.369 2.674 -1.837 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.542 3.755 -0.690 1.00 0.00 H new ATOM 199 N GLN A 10 0.371 -0.097 2.924 1.00 0.00 N ATOM 200 CA GLN A 10 -0.126 -1.340 3.500 1.00 0.00 C ATOM 201 C GLN A 10 -1.476 -1.125 4.177 1.00 0.00 C ATOM 202 O GLN A 10 -2.477 -1.729 3.792 1.00 0.00 O ATOM 203 CB GLN A 10 0.880 -1.898 4.508 1.00 0.00 C ATOM 204 CG GLN A 10 2.086 -2.560 3.861 1.00 0.00 C ATOM 205 CD GLN A 10 3.080 -3.085 4.879 1.00 0.00 C ATOM 206 OE1 GLN A 10 2.677 -4.103 5.629 1.00 0.00 O flip ATOM 207 NE2 GLN A 10 4.197 -2.580 4.990 1.00 0.00 N flip ATOM 0 H GLN A 10 1.314 0.157 3.219 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.256 -2.059 2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.223 -1.089 5.153 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.377 -2.624 5.147 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.749 -3.383 3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.584 -1.842 3.210 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.465 -1.798 4.392 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.855 -2.943 5.680 1.00 0.00 H new ATOM 216 N ALA A 11 -1.495 -0.262 5.187 1.00 0.00 N ATOM 217 CA ALA A 11 -2.722 0.033 5.916 1.00 0.00 C ATOM 218 C ALA A 11 -3.925 0.057 4.979 1.00 0.00 C ATOM 219 O ALA A 11 -4.846 -0.750 5.113 1.00 0.00 O ATOM 220 CB ALA A 11 -2.594 1.361 6.648 1.00 0.00 C ATOM 0 H ALA A 11 -0.675 0.245 5.519 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.880 -0.759 6.648 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.517 1.569 7.188 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.765 1.309 7.353 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.408 2.157 5.927 1.00 0.00 H new ATOM 226 N LYS A 12 -3.912 0.987 4.031 1.00 0.00 N ATOM 227 CA LYS A 12 -5.002 1.117 3.070 1.00 0.00 C ATOM 228 C LYS A 12 -5.323 -0.229 2.428 1.00 0.00 C ATOM 229 O LYS A 12 -6.395 -0.794 2.649 1.00 0.00 O ATOM 230 CB LYS A 12 -4.637 2.136 1.989 1.00 0.00 C ATOM 231 CG LYS A 12 -4.718 3.578 2.460 1.00 0.00 C ATOM 232 CD LYS A 12 -6.158 4.020 2.659 1.00 0.00 C ATOM 233 CE LYS A 12 -6.847 4.288 1.330 1.00 0.00 C ATOM 234 NZ LYS A 12 -6.666 5.698 0.886 1.00 0.00 N ATOM 0 H LYS A 12 -3.158 1.663 3.907 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.886 1.465 3.604 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.625 1.934 1.638 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.303 2.003 1.136 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.170 3.687 3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.235 4.228 1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.704 3.250 3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.182 4.922 3.271 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.448 3.614 0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.911 4.070 1.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.558 6.053 0.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.392 6.286 1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.921 5.741 0.162 1.00 0.00 H new ATOM 248 N LEU A 13 -4.389 -0.738 1.633 1.00 0.00 N ATOM 249 CA LEU A 13 -4.572 -2.019 0.959 1.00 0.00 C ATOM 250 C LEU A 13 -5.264 -3.022 1.876 1.00 0.00 C ATOM 251 O LEU A 13 -6.391 -3.441 1.616 1.00 0.00 O ATOM 252 CB LEU A 13 -3.222 -2.575 0.502 1.00 0.00 C ATOM 253 CG LEU A 13 -2.446 -1.716 -0.497 1.00 0.00 C ATOM 254 CD1 LEU A 13 -1.121 -2.374 -0.851 1.00 0.00 C ATOM 255 CD2 LEU A 13 -3.275 -1.474 -1.750 1.00 0.00 C ATOM 0 H LEU A 13 -3.497 -0.283 1.439 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.204 -1.856 0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.597 -2.727 1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.388 -3.556 0.056 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.237 -0.752 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.583 -1.748 -1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.522 -2.494 0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.308 -3.352 -1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.707 -0.861 -2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.516 -2.429 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.197 -0.958 -1.482 1.00 0.00 H new ATOM 267 N ALA A 14 -4.581 -3.402 2.951 1.00 0.00 N ATOM 268 CA ALA A 14 -5.131 -4.353 3.909 1.00 0.00 C ATOM 269 C ALA A 14 -6.537 -3.946 4.340 1.00 0.00 C ATOM 270 O ALA A 14 -7.370 -4.797 4.652 1.00 0.00 O ATOM 271 CB ALA A 14 -4.219 -4.469 5.121 1.00 0.00 C ATOM 0 H ALA A 14 -3.646 -3.066 3.180 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.195 -5.326 3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.642 -5.183 5.828 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.234 -4.813 4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.126 -3.495 5.601 1.00 0.00 H new ATOM 277 N GLU A 15 -6.792 -2.642 4.356 1.00 0.00 N ATOM 278 CA GLU A 15 -8.097 -2.124 4.751 1.00 0.00 C ATOM 279 C GLU A 15 -9.168 -2.519 3.738 1.00 0.00 C ATOM 280 O GLU A 15 -10.258 -2.954 4.110 1.00 0.00 O ATOM 281 CB GLU A 15 -8.046 -0.601 4.889 1.00 0.00 C ATOM 282 CG GLU A 15 -9.132 -0.035 5.788 1.00 0.00 C ATOM 283 CD GLU A 15 -8.749 -0.065 7.255 1.00 0.00 C ATOM 284 OE1 GLU A 15 -8.441 -1.163 7.764 1.00 0.00 O ATOM 285 OE2 GLU A 15 -8.757 1.008 7.893 1.00 0.00 O ATOM 0 H GLU A 15 -6.113 -1.925 4.100 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.356 -2.560 5.716 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.072 -0.313 5.284 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.134 -0.152 3.900 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.344 0.993 5.493 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.051 -0.604 5.644 1.00 0.00 H new ATOM 292 N ILE A 16 -8.849 -2.363 2.458 1.00 0.00 N ATOM 293 CA ILE A 16 -9.782 -2.703 1.391 1.00 0.00 C ATOM 294 C ILE A 16 -9.793 -4.205 1.128 1.00 0.00 C ATOM 295 O ILE A 16 -10.440 -4.677 0.194 1.00 0.00 O ATOM 296 CB ILE A 16 -9.436 -1.966 0.084 1.00 0.00 C ATOM 297 CG1 ILE A 16 -7.973 -2.208 -0.292 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.712 -0.477 0.226 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.635 -1.788 -1.705 1.00 0.00 C ATOM 0 H ILE A 16 -7.951 -2.003 2.134 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.771 -2.388 1.724 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.066 -2.358 -0.714 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.333 -1.664 0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.746 -3.267 -0.172 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.462 0.030 -0.706 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.767 -0.322 0.452 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.105 -0.070 1.034 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.582 -1.989 -1.902 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.249 -2.350 -2.408 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.830 -0.722 -1.824 1.00 0.00 H new ATOM 311 N GLY A 17 -9.071 -4.951 1.959 1.00 0.00 N ATOM 312 CA GLY A 17 -9.012 -6.392 1.800 1.00 0.00 C ATOM 313 C GLY A 17 -7.938 -6.824 0.822 1.00 0.00 C ATOM 314 O GLY A 17 -7.953 -7.953 0.331 1.00 0.00 O ATOM 0 H GLY A 17 -8.526 -4.583 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.824 -6.854 2.769 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.980 -6.756 1.456 1.00 0.00 H new ATOM 318 N ALA A 18 -7.003 -5.924 0.536 1.00 0.00 N ATOM 319 CA ALA A 18 -5.917 -6.218 -0.390 1.00 0.00 C ATOM 320 C ALA A 18 -4.705 -6.779 0.347 1.00 0.00 C ATOM 321 O ALA A 18 -4.418 -6.415 1.487 1.00 0.00 O ATOM 322 CB ALA A 18 -5.532 -4.968 -1.167 1.00 0.00 C ATOM 0 H ALA A 18 -6.976 -4.985 0.933 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.266 -6.975 -1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.720 -5.203 -1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.393 -4.611 -1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.207 -4.194 -0.472 1.00 0.00 H new ATOM 328 N PRO A 19 -3.975 -7.687 -0.318 1.00 0.00 N ATOM 329 CA PRO A 19 -2.783 -8.318 0.254 1.00 0.00 C ATOM 330 C PRO A 19 -1.620 -7.341 0.392 1.00 0.00 C ATOM 331 O PRO A 19 -1.242 -6.672 -0.570 1.00 0.00 O ATOM 332 CB PRO A 19 -2.442 -9.415 -0.756 1.00 0.00 C ATOM 333 CG PRO A 19 -3.019 -8.938 -2.044 1.00 0.00 C ATOM 334 CD PRO A 19 -4.259 -8.168 -1.681 1.00 0.00 C ATOM 0 HA PRO A 19 -2.963 -8.690 1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.364 -9.560 -0.835 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.871 -10.372 -0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.310 -8.307 -2.579 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.257 -9.776 -2.699 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.435 -7.342 -2.370 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.147 -8.800 -1.707 1.00 0.00 H new ATOM 342 N ILE A 20 -1.057 -7.263 1.593 1.00 0.00 N ATOM 343 CA ILE A 20 0.063 -6.369 1.855 1.00 0.00 C ATOM 344 C ILE A 20 1.391 -7.037 1.516 1.00 0.00 C ATOM 345 O ILE A 20 2.367 -6.912 2.256 1.00 0.00 O ATOM 346 CB ILE A 20 0.090 -5.916 3.327 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.144 -7.130 4.256 1.00 0.00 C ATOM 348 CG2 ILE A 20 -1.126 -5.057 3.639 1.00 0.00 C ATOM 349 CD1 ILE A 20 0.437 -6.776 5.697 1.00 0.00 C ATOM 0 H ILE A 20 -1.359 -7.809 2.400 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.075 -5.496 1.217 1.00 0.00 H new ATOM 0 HB ILE A 20 0.986 -5.317 3.491 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.808 -7.658 4.207 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.909 -7.818 3.897 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.093 -4.745 4.683 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.124 -4.176 2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.034 -5.633 3.462 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.460 -7.685 6.298 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.403 -6.275 5.759 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.341 -6.112 6.074 1.00 0.00 H new ATOM 361 N GLN A 21 1.421 -7.746 0.392 1.00 0.00 N ATOM 362 CA GLN A 21 2.630 -8.434 -0.045 1.00 0.00 C ATOM 363 C GLN A 21 3.324 -7.659 -1.160 1.00 0.00 C ATOM 364 O GLN A 21 2.685 -6.913 -1.901 1.00 0.00 O ATOM 365 CB GLN A 21 2.294 -9.847 -0.523 1.00 0.00 C ATOM 366 CG GLN A 21 1.425 -9.877 -1.771 1.00 0.00 C ATOM 367 CD GLN A 21 0.949 -11.274 -2.117 1.00 0.00 C ATOM 368 OE1 GLN A 21 1.600 -12.265 -1.783 1.00 0.00 O ATOM 369 NE2 GLN A 21 -0.192 -11.361 -2.791 1.00 0.00 N ATOM 0 H GLN A 21 0.622 -7.859 -0.232 1.00 0.00 H new ATOM 0 HA GLN A 21 3.309 -8.498 0.805 1.00 0.00 H new ATOM 0 HB2 GLN A 21 3.221 -10.384 -0.723 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.783 -10.381 0.278 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.561 -9.229 -1.623 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.988 -9.471 -2.611 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.699 -10.514 -3.047 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -0.562 -12.275 -3.052 1.00 0.00 H new ATOM 378 N GLY A 22 4.636 -7.840 -1.273 1.00 0.00 N ATOM 379 CA GLY A 22 5.395 -7.151 -2.299 1.00 0.00 C ATOM 380 C GLY A 22 6.235 -6.020 -1.739 1.00 0.00 C ATOM 381 O GLY A 22 6.244 -5.785 -0.532 1.00 0.00 O ATOM 0 H GLY A 22 5.187 -8.452 -0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.044 -7.864 -2.807 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.710 -6.754 -3.048 1.00 0.00 H new ATOM 385 N ASN A 23 6.944 -5.319 -2.618 1.00 0.00 N ATOM 386 CA ASN A 23 7.793 -4.208 -2.204 1.00 0.00 C ATOM 387 C ASN A 23 7.095 -2.873 -2.441 1.00 0.00 C ATOM 388 O ASN A 23 6.030 -2.818 -3.056 1.00 0.00 O ATOM 389 CB ASN A 23 9.122 -4.245 -2.962 1.00 0.00 C ATOM 390 CG ASN A 23 9.927 -5.493 -2.658 1.00 0.00 C ATOM 391 OD1 ASN A 23 9.835 -6.054 -1.566 1.00 0.00 O ATOM 392 ND2 ASN A 23 10.721 -5.935 -3.626 1.00 0.00 N ATOM 0 H ASN A 23 6.947 -5.501 -3.622 1.00 0.00 H new ATOM 0 HA ASN A 23 7.989 -4.310 -1.137 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.928 -4.194 -4.033 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.710 -3.365 -2.702 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.286 -6.771 -3.480 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.766 -5.438 -4.516 1.00 0.00 H new ATOM 399 N ARG A 24 7.704 -1.798 -1.951 1.00 0.00 N ATOM 400 CA ARG A 24 7.142 -0.462 -2.109 1.00 0.00 C ATOM 401 C ARG A 24 6.527 -0.292 -3.495 1.00 0.00 C ATOM 402 O ARG A 24 5.355 0.058 -3.625 1.00 0.00 O ATOM 403 CB ARG A 24 8.221 0.599 -1.884 1.00 0.00 C ATOM 404 CG ARG A 24 7.694 2.023 -1.933 1.00 0.00 C ATOM 405 CD ARG A 24 7.744 2.588 -3.344 1.00 0.00 C ATOM 406 NE ARG A 24 9.092 2.538 -3.905 1.00 0.00 N ATOM 407 CZ ARG A 24 10.071 3.358 -3.541 1.00 0.00 C ATOM 408 NH1 ARG A 24 9.854 4.287 -2.620 1.00 0.00 N ATOM 409 NH2 ARG A 24 11.270 3.249 -4.098 1.00 0.00 N ATOM 0 H ARG A 24 8.587 -1.826 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 24 6.357 -0.335 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.691 0.428 -0.915 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.997 0.482 -2.640 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.667 2.045 -1.567 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.283 2.653 -1.267 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.064 2.026 -3.984 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.393 3.620 -3.334 1.00 0.00 H new ATOM 0 HE ARG A 24 9.292 1.834 -4.616 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.933 4.373 -2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.608 4.916 -2.342 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.440 2.535 -4.806 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.022 3.879 -3.818 1.00 0.00 H new ATOM 423 N GLU A 25 7.327 -0.541 -4.527 1.00 0.00 N ATOM 424 CA GLU A 25 6.862 -0.414 -5.902 1.00 0.00 C ATOM 425 C GLU A 25 5.560 -1.183 -6.110 1.00 0.00 C ATOM 426 O GLU A 25 4.556 -0.619 -6.542 1.00 0.00 O ATOM 427 CB GLU A 25 7.928 -0.923 -6.875 1.00 0.00 C ATOM 428 CG GLU A 25 9.186 -0.070 -6.899 1.00 0.00 C ATOM 429 CD GLU A 25 8.919 1.350 -7.359 1.00 0.00 C ATOM 430 OE1 GLU A 25 8.399 1.523 -8.481 1.00 0.00 O ATOM 431 OE2 GLU A 25 9.231 2.288 -6.596 1.00 0.00 O ATOM 0 H GLU A 25 8.300 -0.832 -4.436 1.00 0.00 H new ATOM 0 HA GLU A 25 6.676 0.642 -6.098 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.197 -1.944 -6.605 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.504 -0.959 -7.879 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.625 -0.048 -5.902 1.00 0.00 H new ATOM 0 HG3 GLU A 25 9.920 -0.530 -7.560 1.00 0.00 H new ATOM 438 N GLU A 26 5.588 -2.476 -5.799 1.00 0.00 N ATOM 439 CA GLU A 26 4.411 -3.323 -5.952 1.00 0.00 C ATOM 440 C GLU A 26 3.182 -2.665 -5.331 1.00 0.00 C ATOM 441 O GLU A 26 2.169 -2.457 -6.002 1.00 0.00 O ATOM 442 CB GLU A 26 4.651 -4.690 -5.308 1.00 0.00 C ATOM 443 CG GLU A 26 5.730 -5.507 -5.999 1.00 0.00 C ATOM 444 CD GLU A 26 5.414 -5.775 -7.458 1.00 0.00 C ATOM 445 OE1 GLU A 26 4.249 -6.108 -7.762 1.00 0.00 O ATOM 446 OE2 GLU A 26 6.332 -5.652 -8.295 1.00 0.00 O ATOM 0 H GLU A 26 6.412 -2.959 -5.440 1.00 0.00 H new ATOM 0 HA GLU A 26 4.230 -3.459 -7.018 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.928 -4.547 -4.264 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.719 -5.255 -5.316 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.681 -4.980 -5.928 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.852 -6.456 -5.477 1.00 0.00 H new ATOM 453 N LEU A 27 3.278 -2.339 -4.047 1.00 0.00 N ATOM 454 CA LEU A 27 2.175 -1.705 -3.334 1.00 0.00 C ATOM 455 C LEU A 27 1.569 -0.576 -4.161 1.00 0.00 C ATOM 456 O LEU A 27 0.363 -0.550 -4.408 1.00 0.00 O ATOM 457 CB LEU A 27 2.657 -1.164 -1.987 1.00 0.00 C ATOM 458 CG LEU A 27 3.248 -2.193 -1.023 1.00 0.00 C ATOM 459 CD1 LEU A 27 3.860 -1.502 0.186 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.184 -3.190 -0.588 1.00 0.00 C ATOM 0 H LEU A 27 4.109 -2.503 -3.478 1.00 0.00 H new ATOM 0 HA LEU A 27 1.405 -2.458 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.409 -0.397 -2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.818 -0.674 -1.494 1.00 0.00 H new ATOM 0 HG LEU A 27 4.036 -2.738 -1.542 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.276 -2.250 0.861 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.652 -0.829 -0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.091 -0.931 0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.623 -3.915 0.098 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.373 -2.661 -0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.793 -3.709 -1.463 1.00 0.00 H new ATOM 472 N VAL A 28 2.415 0.356 -4.590 1.00 0.00 N ATOM 473 CA VAL A 28 1.964 1.487 -5.393 1.00 0.00 C ATOM 474 C VAL A 28 1.223 1.015 -6.639 1.00 0.00 C ATOM 475 O VAL A 28 0.139 1.507 -6.952 1.00 0.00 O ATOM 476 CB VAL A 28 3.144 2.380 -5.818 1.00 0.00 C ATOM 477 CG1 VAL A 28 2.648 3.582 -6.606 1.00 0.00 C ATOM 478 CG2 VAL A 28 3.943 2.821 -4.602 1.00 0.00 C ATOM 0 H VAL A 28 3.416 0.350 -4.395 1.00 0.00 H new ATOM 0 HA VAL A 28 1.286 2.068 -4.768 1.00 0.00 H new ATOM 0 HB VAL A 28 3.802 1.799 -6.465 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.496 4.201 -6.898 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.124 3.241 -7.499 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.967 4.167 -5.987 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.773 3.451 -4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.298 3.384 -3.928 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.332 1.944 -4.084 1.00 0.00 H new ATOM 488 N GLU A 29 1.815 0.057 -7.346 1.00 0.00 N ATOM 489 CA GLU A 29 1.210 -0.481 -8.559 1.00 0.00 C ATOM 490 C GLU A 29 -0.215 -0.957 -8.291 1.00 0.00 C ATOM 491 O GLU A 29 -1.144 -0.606 -9.019 1.00 0.00 O ATOM 492 CB GLU A 29 2.051 -1.636 -9.105 1.00 0.00 C ATOM 493 CG GLU A 29 1.516 -2.218 -10.403 1.00 0.00 C ATOM 494 CD GLU A 29 1.992 -1.456 -11.624 1.00 0.00 C ATOM 495 OE1 GLU A 29 2.305 -0.254 -11.487 1.00 0.00 O ATOM 496 OE2 GLU A 29 2.050 -2.059 -12.715 1.00 0.00 O ATOM 0 H GLU A 29 2.712 -0.362 -7.100 1.00 0.00 H new ATOM 0 HA GLU A 29 1.175 0.316 -9.302 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.071 -1.287 -9.266 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.099 -2.426 -8.355 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.827 -3.259 -10.485 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.426 -2.212 -10.378 1.00 0.00 H new ATOM 503 N ARG A 30 -0.378 -1.757 -7.243 1.00 0.00 N ATOM 504 CA ARG A 30 -1.689 -2.283 -6.880 1.00 0.00 C ATOM 505 C ARG A 30 -2.697 -1.152 -6.700 1.00 0.00 C ATOM 506 O ARG A 30 -3.754 -1.141 -7.334 1.00 0.00 O ATOM 507 CB ARG A 30 -1.594 -3.104 -5.593 1.00 0.00 C ATOM 508 CG ARG A 30 -2.920 -3.701 -5.152 1.00 0.00 C ATOM 509 CD ARG A 30 -2.789 -4.428 -3.823 1.00 0.00 C ATOM 510 NE ARG A 30 -2.397 -5.824 -3.998 1.00 0.00 N ATOM 511 CZ ARG A 30 -1.137 -6.222 -4.127 1.00 0.00 C ATOM 512 NH1 ARG A 30 -0.151 -5.335 -4.100 1.00 0.00 N ATOM 513 NH2 ARG A 30 -0.860 -7.510 -4.283 1.00 0.00 N ATOM 0 H ARG A 30 0.381 -2.055 -6.630 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.031 -2.927 -7.690 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.873 -3.909 -5.738 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.208 -2.470 -4.795 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.665 -2.910 -5.063 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.279 -4.394 -5.913 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.051 -3.919 -3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.739 -4.382 -3.290 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.131 -6.532 -4.022 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.360 -4.344 -3.980 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.816 -5.644 -4.199 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.615 -8.195 -4.304 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.108 -7.815 -4.382 1.00 0.00 H new ATOM 527 N LEU A 31 -2.365 -0.202 -5.833 1.00 0.00 N ATOM 528 CA LEU A 31 -3.242 0.934 -5.570 1.00 0.00 C ATOM 529 C LEU A 31 -3.596 1.660 -6.863 1.00 0.00 C ATOM 530 O LEU A 31 -4.749 2.032 -7.081 1.00 0.00 O ATOM 531 CB LEU A 31 -2.573 1.904 -4.594 1.00 0.00 C ATOM 532 CG LEU A 31 -2.636 1.518 -3.115 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.649 2.345 -2.306 1.00 0.00 C ATOM 534 CD2 LEU A 31 -4.049 1.694 -2.578 1.00 0.00 C ATOM 0 H LEU A 31 -1.495 -0.196 -5.300 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.162 0.556 -5.124 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.526 2.009 -4.877 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.035 2.884 -4.713 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.361 0.467 -3.021 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.708 2.057 -1.256 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.639 2.169 -2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.893 3.403 -2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.075 1.415 -1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.352 2.736 -2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.733 1.058 -3.139 1.00 0.00 H new ATOM 546 N GLN A 32 -2.598 1.856 -7.719 1.00 0.00 N ATOM 547 CA GLN A 32 -2.805 2.536 -8.992 1.00 0.00 C ATOM 548 C GLN A 32 -3.863 1.820 -9.826 1.00 0.00 C ATOM 549 O GLN A 32 -4.743 2.454 -10.407 1.00 0.00 O ATOM 550 CB GLN A 32 -1.492 2.616 -9.771 1.00 0.00 C ATOM 551 CG GLN A 32 -0.657 3.841 -9.433 1.00 0.00 C ATOM 552 CD GLN A 32 -1.175 5.102 -10.096 1.00 0.00 C ATOM 553 OE1 GLN A 32 -2.379 5.362 -10.105 1.00 0.00 O ATOM 554 NE2 GLN A 32 -0.267 5.893 -10.655 1.00 0.00 N ATOM 0 H GLN A 32 -1.638 1.553 -7.554 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.157 3.546 -8.783 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.905 1.720 -9.570 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.712 2.620 -10.838 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.646 3.982 -8.352 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.374 3.670 -9.742 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.720 5.638 -10.624 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.557 6.756 -11.116 1.00 0.00 H new ATOM 563 N SER A 33 -3.769 0.495 -9.879 1.00 0.00 N ATOM 564 CA SER A 33 -4.716 -0.307 -10.645 1.00 0.00 C ATOM 565 C SER A 33 -6.133 -0.136 -10.108 1.00 0.00 C ATOM 566 O SER A 33 -7.082 0.041 -10.873 1.00 0.00 O ATOM 567 CB SER A 33 -4.317 -1.783 -10.603 1.00 0.00 C ATOM 568 OG SER A 33 -5.339 -2.604 -11.142 1.00 0.00 O ATOM 0 H SER A 33 -3.048 -0.045 -9.401 1.00 0.00 H new ATOM 0 HA SER A 33 -4.694 0.039 -11.678 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.395 -1.930 -11.165 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.114 -2.079 -9.574 1.00 0.00 H new ATOM 0 HG SER A 33 -5.059 -3.542 -11.105 1.00 0.00 H new ATOM 574 N TYR A 34 -6.269 -0.189 -8.788 1.00 0.00 N ATOM 575 CA TYR A 34 -7.570 -0.042 -8.147 1.00 0.00 C ATOM 576 C TYR A 34 -8.245 1.257 -8.575 1.00 0.00 C ATOM 577 O TYR A 34 -9.393 1.258 -9.022 1.00 0.00 O ATOM 578 CB TYR A 34 -7.419 -0.074 -6.625 1.00 0.00 C ATOM 579 CG TYR A 34 -8.659 0.373 -5.884 1.00 0.00 C ATOM 580 CD1 TYR A 34 -8.928 1.722 -5.690 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.562 -0.555 -5.378 1.00 0.00 C ATOM 582 CE1 TYR A 34 -10.059 2.134 -5.013 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.696 -0.151 -4.701 1.00 0.00 C ATOM 584 CZ TYR A 34 -10.940 1.194 -4.520 1.00 0.00 C ATOM 585 OH TYR A 34 -12.069 1.601 -3.847 1.00 0.00 O ATOM 0 H TYR A 34 -5.494 -0.333 -8.141 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.197 -0.876 -8.461 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.166 -1.088 -6.315 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.584 0.565 -6.338 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.241 2.461 -6.075 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.374 -1.609 -5.517 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.253 3.187 -4.870 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.388 -0.885 -4.315 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.584 0.816 -3.566 1.00 0.00 H new ATOM 595 N THR A 35 -7.524 2.365 -8.436 1.00 0.00 N ATOM 596 CA THR A 35 -8.051 3.672 -8.807 1.00 0.00 C ATOM 597 C THR A 35 -8.468 3.701 -10.273 1.00 0.00 C ATOM 598 O THR A 35 -9.479 4.307 -10.629 1.00 0.00 O ATOM 599 CB THR A 35 -7.016 4.786 -8.557 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.646 4.810 -7.174 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.574 6.143 -8.961 1.00 0.00 C ATOM 0 H THR A 35 -6.573 2.383 -8.069 1.00 0.00 H new ATOM 0 HA THR A 35 -8.925 3.850 -8.180 1.00 0.00 H new ATOM 0 HB THR A 35 -6.136 4.577 -9.165 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.074 4.040 -6.975 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.826 6.914 -8.776 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.828 6.131 -10.021 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.469 6.357 -8.376 1.00 0.00 H new ATOM 609 N ARG A 36 -7.683 3.042 -11.120 1.00 0.00 N ATOM 610 CA ARG A 36 -7.972 2.993 -12.548 1.00 0.00 C ATOM 611 C ARG A 36 -9.248 2.202 -12.818 1.00 0.00 C ATOM 612 O ARG A 36 -10.080 2.606 -13.630 1.00 0.00 O ATOM 613 CB ARG A 36 -6.800 2.365 -13.305 1.00 0.00 C ATOM 614 CG ARG A 36 -6.990 2.345 -14.813 1.00 0.00 C ATOM 615 CD ARG A 36 -6.635 3.686 -15.436 1.00 0.00 C ATOM 616 NE ARG A 36 -7.726 4.650 -15.320 1.00 0.00 N ATOM 617 CZ ARG A 36 -7.591 5.947 -15.569 1.00 0.00 C ATOM 618 NH1 ARG A 36 -6.416 6.434 -15.946 1.00 0.00 N ATOM 619 NH2 ARG A 36 -8.631 6.761 -15.441 1.00 0.00 N ATOM 0 H ARG A 36 -6.843 2.535 -10.842 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.118 4.015 -12.899 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.889 2.916 -13.069 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.656 1.344 -12.952 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.368 1.564 -15.249 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.025 2.096 -15.047 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.745 4.086 -14.951 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.388 3.543 -16.488 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.643 4.308 -15.032 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.614 5.812 -16.045 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.315 7.431 -16.137 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.536 6.390 -15.151 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.525 7.757 -15.633 1.00 0.00 H new ATOM 633 N GLN A 37 -9.395 1.073 -12.131 1.00 0.00 N ATOM 634 CA GLN A 37 -10.570 0.225 -12.299 1.00 0.00 C ATOM 635 C GLN A 37 -11.815 0.904 -11.739 1.00 0.00 C ATOM 636 O GLN A 37 -12.671 1.375 -12.490 1.00 0.00 O ATOM 637 CB GLN A 37 -10.355 -1.122 -11.608 1.00 0.00 C ATOM 638 CG GLN A 37 -9.541 -2.106 -12.433 1.00 0.00 C ATOM 639 CD GLN A 37 -9.801 -3.548 -12.044 1.00 0.00 C ATOM 640 OE1 GLN A 37 -9.654 -3.927 -10.882 1.00 0.00 O ATOM 641 NE2 GLN A 37 -10.191 -4.363 -13.018 1.00 0.00 N ATOM 0 H GLN A 37 -8.716 0.725 -11.454 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.718 0.059 -13.366 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.852 -0.956 -10.655 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -11.325 -1.565 -11.383 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -9.776 -1.970 -13.489 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.480 -1.886 -12.311 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.300 -4.007 -13.968 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.381 -5.345 -12.816 1.00 0.00 H new ATOM 650 N THR A 38 -11.912 0.952 -10.414 1.00 0.00 N ATOM 651 CA THR A 38 -13.054 1.572 -9.753 1.00 0.00 C ATOM 652 C THR A 38 -13.194 3.036 -10.155 1.00 0.00 C ATOM 653 O THR A 38 -14.290 3.593 -10.134 1.00 0.00 O ATOM 654 CB THR A 38 -12.932 1.482 -8.220 1.00 0.00 C ATOM 655 OG1 THR A 38 -11.787 2.216 -7.775 1.00 0.00 O ATOM 656 CG2 THR A 38 -12.818 0.033 -7.770 1.00 0.00 C ATOM 0 H THR A 38 -11.213 0.569 -9.777 1.00 0.00 H new ATOM 0 HA THR A 38 -13.940 1.024 -10.073 1.00 0.00 H new ATOM 0 HB THR A 38 -13.832 1.913 -7.781 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.986 1.878 -8.227 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.733 -0.005 -6.684 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.706 -0.516 -8.084 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.934 -0.419 -8.219 1.00 0.00 H new ATOM 664 N GLY A 39 -12.075 3.654 -10.521 1.00 0.00 N ATOM 665 CA GLY A 39 -12.095 5.048 -10.923 1.00 0.00 C ATOM 666 C GLY A 39 -11.993 5.994 -9.743 1.00 0.00 C ATOM 667 O GLY A 39 -11.663 7.169 -9.907 1.00 0.00 O ATOM 0 H GLY A 39 -11.155 3.214 -10.546 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.269 5.237 -11.608 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -13.016 5.252 -11.470 1.00 0.00 H new ATOM 671 N ILE A 40 -12.277 5.482 -8.550 1.00 0.00 N ATOM 672 CA ILE A 40 -12.216 6.289 -7.338 1.00 0.00 C ATOM 673 C ILE A 40 -10.772 6.602 -6.959 1.00 0.00 C ATOM 674 O ILE A 40 -9.972 5.698 -6.720 1.00 0.00 O ATOM 675 CB ILE A 40 -12.904 5.583 -6.155 1.00 0.00 C ATOM 676 CG1 ILE A 40 -14.381 5.337 -6.469 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.757 6.409 -4.886 1.00 0.00 C ATOM 678 CD1 ILE A 40 -15.042 4.350 -5.532 1.00 0.00 C ATOM 0 H ILE A 40 -12.552 4.512 -8.397 1.00 0.00 H new ATOM 0 HA ILE A 40 -12.744 7.219 -7.551 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.420 4.619 -5.995 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.917 6.285 -6.422 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -14.471 4.971 -7.492 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.249 5.896 -4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.699 6.537 -4.656 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -13.218 7.386 -5.032 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -16.087 4.225 -5.814 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.531 3.389 -5.596 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -14.984 4.724 -4.510 1.00 0.00 H new ATOM 690 N VAL A 41 -10.447 7.890 -6.903 1.00 0.00 N ATOM 691 CA VAL A 41 -9.100 8.324 -6.549 1.00 0.00 C ATOM 692 C VAL A 41 -8.887 8.279 -5.040 1.00 0.00 C ATOM 693 O VAL A 41 -9.578 8.964 -4.284 1.00 0.00 O ATOM 694 CB VAL A 41 -8.820 9.751 -7.054 1.00 0.00 C ATOM 695 CG1 VAL A 41 -7.418 10.191 -6.660 1.00 0.00 C ATOM 696 CG2 VAL A 41 -9.008 9.829 -8.562 1.00 0.00 C ATOM 0 H VAL A 41 -11.098 8.651 -7.098 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.408 7.634 -7.031 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.533 10.430 -6.586 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.238 11.202 -7.025 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.323 10.175 -5.574 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.687 9.511 -7.098 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.806 10.845 -8.902 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.320 9.139 -9.051 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.033 9.559 -8.815 1.00 0.00 H new ATOM 706 N LEU A 42 -7.927 7.469 -4.608 1.00 0.00 N ATOM 707 CA LEU A 42 -7.621 7.335 -3.188 1.00 0.00 C ATOM 708 C LEU A 42 -6.812 8.528 -2.690 1.00 0.00 C ATOM 709 O LEU A 42 -5.594 8.576 -2.854 1.00 0.00 O ATOM 710 CB LEU A 42 -6.850 6.039 -2.932 1.00 0.00 C ATOM 711 CG LEU A 42 -7.623 4.741 -3.168 1.00 0.00 C ATOM 712 CD1 LEU A 42 -6.694 3.541 -3.068 1.00 0.00 C ATOM 713 CD2 LEU A 42 -8.770 4.615 -2.176 1.00 0.00 C ATOM 0 H LEU A 42 -7.347 6.895 -5.220 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.563 7.304 -2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.966 6.033 -3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.498 6.047 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.041 4.767 -4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.262 2.626 -3.239 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.908 3.626 -3.818 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.246 3.510 -2.075 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.309 3.685 -2.359 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.374 4.611 -1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.450 5.458 -2.297 1.00 0.00 H new ATOM 725 N ASN A 43 -7.498 9.489 -2.079 1.00 0.00 N ATOM 726 CA ASN A 43 -6.843 10.681 -1.555 1.00 0.00 C ATOM 727 C ASN A 43 -6.098 10.369 -0.260 1.00 0.00 C ATOM 728 O ASN A 43 -6.588 9.617 0.583 1.00 0.00 O ATOM 729 CB ASN A 43 -7.871 11.788 -1.311 1.00 0.00 C ATOM 730 CG ASN A 43 -8.414 12.368 -2.602 1.00 0.00 C ATOM 731 OD1 ASN A 43 -7.674 12.567 -3.566 1.00 0.00 O ATOM 732 ND2 ASN A 43 -9.713 12.641 -2.627 1.00 0.00 N ATOM 0 H ASN A 43 -8.507 9.465 -1.935 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.120 11.022 -2.296 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.696 11.390 -0.720 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.412 12.583 -0.724 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.136 13.032 -3.469 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -10.288 12.460 -1.804 1.00 0.00 H new ATOM 739 N ARG A 44 -4.913 10.952 -0.110 1.00 0.00 N ATOM 740 CA ARG A 44 -4.101 10.735 1.081 1.00 0.00 C ATOM 741 C ARG A 44 -4.976 10.656 2.329 1.00 0.00 C ATOM 742 O ARG A 44 -5.985 11.351 2.455 1.00 0.00 O ATOM 743 CB ARG A 44 -3.074 11.859 1.235 1.00 0.00 C ATOM 744 CG ARG A 44 -1.786 11.616 0.467 1.00 0.00 C ATOM 745 CD ARG A 44 -1.064 12.919 0.163 1.00 0.00 C ATOM 746 NE ARG A 44 -1.557 13.545 -1.061 1.00 0.00 N ATOM 747 CZ ARG A 44 -1.186 13.169 -2.279 1.00 0.00 C ATOM 748 NH1 ARG A 44 -0.322 12.175 -2.436 1.00 0.00 N ATOM 749 NH2 ARG A 44 -1.679 13.788 -3.345 1.00 0.00 N ATOM 0 H ARG A 44 -4.494 11.578 -0.798 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.577 9.786 0.965 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.518 12.795 0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.839 11.983 2.292 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.133 10.964 1.047 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.009 11.097 -0.465 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.191 13.607 0.999 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.005 12.727 0.067 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.223 14.313 -0.975 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.059 11.697 -1.620 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.039 11.889 -3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.343 14.553 -3.229 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.393 13.498 -4.280 1.00 0.00 H new