USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 13 LYS NZ :NH3+ -139:sc= -0.304 (180deg=-2.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -156:sc= -1.43 (180deg=-2.26!) USER MOD Single : A 22 GLN : amide:sc= -0.0333 K(o=-0.033,f=-1.2) USER MOD Single : A 23 TYR OH : rot -179:sc= 0.252 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.511 X(o=-0.51,f=-0.61) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -143:sc= -0.474 (180deg=-1.5!) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0498 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 149:sc= -1.43 (180deg=-4.73!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.351 10.142 5.701 1.00 0.00 N ATOM 84 CA ASN A 7 3.237 9.247 6.841 1.00 0.00 C ATOM 85 C ASN A 7 2.069 8.285 6.652 1.00 0.00 C ATOM 86 O ASN A 7 2.208 7.080 6.848 1.00 0.00 O ATOM 87 CB ASN A 7 3.049 10.037 8.134 1.00 0.00 C ATOM 88 CG ASN A 7 3.227 9.187 9.371 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.202 8.444 9.497 1.00 0.00 O ATOM 90 ND2 ASN A 7 2.275 9.273 10.294 1.00 0.00 N ATOM 0 HA ASN A 7 4.162 8.674 6.911 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.763 10.860 8.159 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.053 10.479 8.143 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.336 8.712 11.144 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.483 9.900 10.153 1.00 0.00 H new ATOM 97 N SER A 8 0.917 8.825 6.264 1.00 0.00 N ATOM 98 CA SER A 8 -0.270 8.017 6.042 1.00 0.00 C ATOM 99 C SER A 8 -0.050 7.056 4.879 1.00 0.00 C ATOM 100 O SER A 8 -0.581 5.946 4.868 1.00 0.00 O ATOM 101 CB SER A 8 -1.481 8.912 5.764 1.00 0.00 C ATOM 102 OG SER A 8 -2.460 8.769 6.772 1.00 0.00 O ATOM 0 H SER A 8 0.784 9.822 6.097 1.00 0.00 H new ATOM 0 HA SER A 8 -0.464 7.436 6.944 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.163 9.953 5.707 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.911 8.657 4.796 1.00 0.00 H new ATOM 0 HG SER A 8 -3.222 9.352 6.573 1.00 0.00 H new ATOM 108 N LEU A 9 0.743 7.492 3.907 1.00 0.00 N ATOM 109 CA LEU A 9 1.046 6.675 2.738 1.00 0.00 C ATOM 110 C LEU A 9 1.925 5.490 3.126 1.00 0.00 C ATOM 111 O LEU A 9 1.693 4.359 2.696 1.00 0.00 O ATOM 112 CB LEU A 9 1.764 7.521 1.682 1.00 0.00 C ATOM 113 CG LEU A 9 1.947 6.858 0.311 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.496 7.854 -0.688 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.863 5.646 0.406 1.00 0.00 C ATOM 0 H LEU A 9 1.189 8.409 3.906 1.00 0.00 H new ATOM 0 HA LEU A 9 0.109 6.299 2.327 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.207 8.448 1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.747 7.793 2.068 1.00 0.00 H new ATOM 0 HG LEU A 9 0.970 6.518 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.620 7.368 -1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.803 8.689 -0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.461 8.223 -0.341 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.975 5.196 -0.581 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.840 5.957 0.776 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.431 4.916 1.091 1.00 0.00 H new ATOM 127 N ALA A 10 2.946 5.768 3.930 1.00 0.00 N ATOM 128 CA ALA A 10 3.883 4.742 4.373 1.00 0.00 C ATOM 129 C ALA A 10 3.206 3.675 5.227 1.00 0.00 C ATOM 130 O ALA A 10 3.745 2.585 5.402 1.00 0.00 O ATOM 131 CB ALA A 10 5.031 5.378 5.140 1.00 0.00 C ATOM 0 H ALA A 10 3.146 6.701 4.290 1.00 0.00 H new ATOM 0 HA ALA A 10 4.271 4.248 3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.724 4.603 5.466 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.553 6.084 4.494 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.640 5.904 6.011 1.00 0.00 H new ATOM 137 N GLN A 11 2.027 3.988 5.756 1.00 0.00 N ATOM 138 CA GLN A 11 1.293 3.050 6.587 1.00 0.00 C ATOM 139 C GLN A 11 0.543 2.044 5.730 1.00 0.00 C ATOM 140 O GLN A 11 0.533 0.854 6.027 1.00 0.00 O ATOM 141 CB GLN A 11 0.326 3.799 7.502 1.00 0.00 C ATOM 142 CG GLN A 11 -0.650 2.883 8.205 1.00 0.00 C ATOM 143 CD GLN A 11 -1.694 3.634 9.002 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.401 4.490 8.471 1.00 0.00 O ATOM 145 NE2 GLN A 11 -1.796 3.318 10.289 1.00 0.00 N ATOM 0 H GLN A 11 1.562 4.886 5.622 1.00 0.00 H new ATOM 0 HA GLN A 11 2.007 2.505 7.204 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.896 4.355 8.247 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.229 4.530 6.914 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.147 2.255 7.466 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.101 2.218 8.871 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.189 2.602 10.688 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.481 3.792 10.878 1.00 0.00 H new ATOM 154 N ALA A 12 -0.076 2.518 4.659 1.00 0.00 N ATOM 155 CA ALA A 12 -0.807 1.633 3.765 1.00 0.00 C ATOM 156 C ALA A 12 0.084 0.479 3.334 1.00 0.00 C ATOM 157 O ALA A 12 -0.365 -0.657 3.199 1.00 0.00 O ATOM 158 CB ALA A 12 -1.293 2.402 2.554 1.00 0.00 C ATOM 0 H ALA A 12 -0.087 3.502 4.389 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.672 1.231 4.293 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.839 1.730 1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.952 3.209 2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.439 2.821 2.022 1.00 0.00 H new ATOM 164 N LYS A 13 1.360 0.792 3.141 1.00 0.00 N ATOM 165 CA LYS A 13 2.351 -0.201 2.745 1.00 0.00 C ATOM 166 C LYS A 13 2.936 -0.873 3.978 1.00 0.00 C ATOM 167 O LYS A 13 2.917 -2.097 4.092 1.00 0.00 O ATOM 168 CB LYS A 13 3.464 0.443 1.916 1.00 0.00 C ATOM 169 CG LYS A 13 3.676 1.913 2.214 1.00 0.00 C ATOM 170 CD LYS A 13 5.045 2.388 1.749 1.00 0.00 C ATOM 171 CE LYS A 13 6.169 1.629 2.437 1.00 0.00 C ATOM 172 NZ LYS A 13 5.954 1.523 3.906 1.00 0.00 N ATOM 0 H LYS A 13 1.735 1.734 3.254 1.00 0.00 H new ATOM 0 HA LYS A 13 1.858 -0.954 2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.396 -0.093 2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.230 0.326 0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.900 2.500 1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.575 2.086 3.285 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.127 2.260 0.670 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.148 3.454 1.952 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.246 0.630 2.009 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.117 2.132 2.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.856 1.673 4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.269 2.244 4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.586 0.578 4.136 1.00 0.00 H new ATOM 186 N GLU A 14 3.433 -0.066 4.917 1.00 0.00 N ATOM 187 CA GLU A 14 3.989 -0.597 6.156 1.00 0.00 C ATOM 188 C GLU A 14 2.992 -1.567 6.767 1.00 0.00 C ATOM 189 O GLU A 14 3.359 -2.605 7.319 1.00 0.00 O ATOM 190 CB GLU A 14 4.290 0.537 7.141 1.00 0.00 C ATOM 191 CG GLU A 14 5.682 1.128 6.981 1.00 0.00 C ATOM 192 CD GLU A 14 6.405 1.286 8.304 1.00 0.00 C ATOM 193 OE1 GLU A 14 6.941 0.279 8.812 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.434 2.417 8.833 1.00 0.00 O ATOM 0 H GLU A 14 3.461 0.951 4.841 1.00 0.00 H new ATOM 0 HA GLU A 14 4.923 -1.115 5.939 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.551 1.328 7.009 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.178 0.163 8.159 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.271 0.488 6.324 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.606 2.100 6.495 1.00 0.00 H new ATOM 201 N ALA A 15 1.718 -1.216 6.632 1.00 0.00 N ATOM 202 CA ALA A 15 0.635 -2.049 7.137 1.00 0.00 C ATOM 203 C ALA A 15 0.360 -3.200 6.174 1.00 0.00 C ATOM 204 O ALA A 15 0.287 -4.361 6.581 1.00 0.00 O ATOM 205 CB ALA A 15 -0.622 -1.217 7.348 1.00 0.00 C ATOM 0 H ALA A 15 1.410 -0.357 6.175 1.00 0.00 H new ATOM 0 HA ALA A 15 0.936 -2.466 8.098 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.421 -1.855 7.725 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.418 -0.426 8.069 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.928 -0.774 6.400 1.00 0.00 H new ATOM 211 N ALA A 16 0.226 -2.872 4.889 1.00 0.00 N ATOM 212 CA ALA A 16 -0.020 -3.881 3.863 1.00 0.00 C ATOM 213 C ALA A 16 1.098 -4.918 3.855 1.00 0.00 C ATOM 214 O ALA A 16 0.899 -6.063 3.449 1.00 0.00 O ATOM 215 CB ALA A 16 -0.148 -3.230 2.493 1.00 0.00 C ATOM 0 H ALA A 16 0.284 -1.917 4.536 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.958 -4.385 4.095 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.331 -3.998 1.741 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.979 -2.525 2.501 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.774 -2.701 2.254 1.00 0.00 H new ATOM 221 N ILE A 17 2.274 -4.503 4.315 1.00 0.00 N ATOM 222 CA ILE A 17 3.432 -5.379 4.378 1.00 0.00 C ATOM 223 C ILE A 17 3.265 -6.382 5.516 1.00 0.00 C ATOM 224 O ILE A 17 3.695 -7.531 5.418 1.00 0.00 O ATOM 225 CB ILE A 17 4.733 -4.551 4.559 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.495 -4.463 3.235 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.627 -5.129 5.650 1.00 0.00 C ATOM 228 CD1 ILE A 17 5.860 -3.047 2.843 1.00 0.00 C ATOM 0 H ILE A 17 2.448 -3.556 4.652 1.00 0.00 H new ATOM 0 HA ILE A 17 3.510 -5.928 3.439 1.00 0.00 H new ATOM 0 HB ILE A 17 4.444 -3.548 4.871 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.406 -5.058 3.308 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.888 -4.906 2.445 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.526 -4.520 5.744 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.089 -5.131 6.598 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.906 -6.150 5.389 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.398 -3.059 1.895 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.952 -2.453 2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.493 -2.608 3.614 1.00 0.00 H new ATOM 240 N LYS A 18 2.623 -5.933 6.589 1.00 0.00 N ATOM 241 CA LYS A 18 2.376 -6.779 7.747 1.00 0.00 C ATOM 242 C LYS A 18 1.453 -7.939 7.381 1.00 0.00 C ATOM 243 O LYS A 18 1.436 -8.968 8.054 1.00 0.00 O ATOM 244 CB LYS A 18 1.761 -5.949 8.876 1.00 0.00 C ATOM 245 CG LYS A 18 2.711 -5.703 10.037 1.00 0.00 C ATOM 246 CD LYS A 18 3.059 -4.227 10.172 1.00 0.00 C ATOM 247 CE LYS A 18 3.526 -3.890 11.579 1.00 0.00 C ATOM 248 NZ LYS A 18 4.148 -2.540 11.649 1.00 0.00 N ATOM 0 H LYS A 18 2.263 -4.983 6.679 1.00 0.00 H new ATOM 0 HA LYS A 18 3.326 -7.192 8.085 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.435 -4.989 8.474 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.871 -6.458 9.247 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.255 -6.056 10.962 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.624 -6.281 9.890 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.840 -3.970 9.457 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.187 -3.622 9.923 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.679 -3.935 12.263 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.245 -4.639 11.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.453 -2.348 12.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.972 -2.504 11.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.454 -1.823 11.356 1.00 0.00 H new ATOM 262 N GLU A 19 0.692 -7.767 6.305 1.00 0.00 N ATOM 263 CA GLU A 19 -0.224 -8.802 5.843 1.00 0.00 C ATOM 264 C GLU A 19 0.501 -9.780 4.934 1.00 0.00 C ATOM 265 O GLU A 19 0.303 -10.992 5.024 1.00 0.00 O ATOM 266 CB GLU A 19 -1.407 -8.176 5.105 1.00 0.00 C ATOM 267 CG GLU A 19 -2.520 -7.707 6.029 1.00 0.00 C ATOM 268 CD GLU A 19 -3.790 -8.521 5.876 1.00 0.00 C ATOM 269 OE1 GLU A 19 -4.557 -8.252 4.929 1.00 0.00 O ATOM 270 OE2 GLU A 19 -4.016 -9.429 6.704 1.00 0.00 O ATOM 0 H GLU A 19 0.692 -6.920 5.737 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.601 -9.343 6.711 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.052 -7.329 4.518 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.812 -8.903 4.402 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.178 -7.766 7.062 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.738 -6.659 5.825 1.00 0.00 H new ATOM 277 N LEU A 20 1.352 -9.250 4.063 1.00 0.00 N ATOM 278 CA LEU A 20 2.115 -10.084 3.151 1.00 0.00 C ATOM 279 C LEU A 20 3.018 -11.030 3.932 1.00 0.00 C ATOM 280 O LEU A 20 3.284 -12.152 3.502 1.00 0.00 O ATOM 281 CB LEU A 20 2.948 -9.222 2.204 1.00 0.00 C ATOM 282 CG LEU A 20 2.791 -9.573 0.725 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.053 -8.468 -0.017 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.143 -9.840 0.087 1.00 0.00 C ATOM 0 H LEU A 20 1.528 -8.250 3.972 1.00 0.00 H new ATOM 0 HA LEU A 20 1.417 -10.674 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.673 -8.177 2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.999 -9.316 2.477 1.00 0.00 H new ATOM 0 HG LEU A 20 2.197 -10.484 0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.953 -8.739 -1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.063 -8.335 0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.614 -7.537 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.006 -10.088 -0.966 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.768 -8.951 0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.627 -10.673 0.596 1.00 0.00 H new ATOM 296 N LYS A 21 3.475 -10.569 5.093 1.00 0.00 N ATOM 297 CA LYS A 21 4.336 -11.376 5.947 1.00 0.00 C ATOM 298 C LYS A 21 3.491 -12.293 6.822 1.00 0.00 C ATOM 299 O LYS A 21 3.875 -13.428 7.102 1.00 0.00 O ATOM 300 CB LYS A 21 5.223 -10.483 6.818 1.00 0.00 C ATOM 301 CG LYS A 21 4.444 -9.511 7.688 1.00 0.00 C ATOM 302 CD LYS A 21 4.432 -9.949 9.144 1.00 0.00 C ATOM 303 CE LYS A 21 4.338 -8.757 10.084 1.00 0.00 C ATOM 304 NZ LYS A 21 5.440 -7.782 9.858 1.00 0.00 N ATOM 0 H LYS A 21 3.263 -9.642 5.462 1.00 0.00 H new ATOM 0 HA LYS A 21 4.980 -11.985 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.842 -11.113 7.457 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.899 -9.920 6.175 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.886 -8.518 7.610 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.420 -9.434 7.322 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.589 -10.617 9.317 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.337 -10.515 9.362 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.379 -8.259 9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.368 -9.106 11.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.595 -7.227 10.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.312 -8.294 9.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.184 -7.143 9.078 1.00 0.00 H new ATOM 318 N GLN A 22 2.328 -11.797 7.238 1.00 0.00 N ATOM 319 CA GLN A 22 1.421 -12.581 8.067 1.00 0.00 C ATOM 320 C GLN A 22 0.770 -13.686 7.239 1.00 0.00 C ATOM 321 O GLN A 22 0.420 -14.744 7.762 1.00 0.00 O ATOM 322 CB GLN A 22 0.346 -11.682 8.681 1.00 0.00 C ATOM 323 CG GLN A 22 -0.482 -12.371 9.754 1.00 0.00 C ATOM 324 CD GLN A 22 0.280 -12.549 11.052 1.00 0.00 C ATOM 325 OE1 GLN A 22 1.187 -11.778 11.364 1.00 0.00 O ATOM 326 NE2 GLN A 22 -0.086 -13.572 11.818 1.00 0.00 N ATOM 0 H GLN A 22 1.994 -10.859 7.015 1.00 0.00 H new ATOM 0 HA GLN A 22 1.996 -13.037 8.873 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.823 -10.801 9.111 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.318 -11.331 7.891 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.383 -11.788 9.943 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.804 -13.346 9.389 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.844 -14.187 11.520 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.391 -13.742 12.703 1.00 0.00 H new ATOM 335 N TYR A 23 0.619 -13.431 5.942 1.00 0.00 N ATOM 336 CA TYR A 23 0.019 -14.403 5.035 1.00 0.00 C ATOM 337 C TYR A 23 1.062 -15.402 4.552 1.00 0.00 C ATOM 338 O TYR A 23 0.778 -16.591 4.407 1.00 0.00 O ATOM 339 CB TYR A 23 -0.603 -13.697 3.829 1.00 0.00 C ATOM 340 CG TYR A 23 -1.908 -13.008 4.134 1.00 0.00 C ATOM 341 CD1 TYR A 23 -2.969 -13.703 4.698 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.080 -11.662 3.853 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.166 -13.071 4.973 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.271 -11.023 4.125 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.312 -11.732 4.686 1.00 0.00 C ATOM 346 OH TYR A 23 -5.504 -11.097 4.958 1.00 0.00 O ATOM 0 H TYR A 23 0.904 -12.559 5.496 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.759 -14.936 5.581 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.104 -12.962 3.446 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.765 -14.427 3.036 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.857 -14.753 4.925 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.267 -11.104 3.413 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.984 -13.624 5.411 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.388 -9.973 3.900 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.445 -10.159 4.682 1.00 0.00 H new ATOM 356 N GLY A 24 2.269 -14.908 4.303 1.00 0.00 N ATOM 357 CA GLY A 24 3.337 -15.766 3.835 1.00 0.00 C ATOM 358 C GLY A 24 3.719 -15.498 2.390 1.00 0.00 C ATOM 359 O GLY A 24 4.629 -16.135 1.862 1.00 0.00 O ATOM 0 H GLY A 24 2.526 -13.927 4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.213 -15.627 4.469 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.031 -16.807 3.938 1.00 0.00 H new ATOM 363 N ILE A 25 3.028 -14.557 1.739 1.00 0.00 N ATOM 364 CA ILE A 25 3.332 -14.237 0.341 1.00 0.00 C ATOM 365 C ILE A 25 4.818 -13.919 0.169 1.00 0.00 C ATOM 366 O ILE A 25 5.557 -13.826 1.149 1.00 0.00 O ATOM 367 CB ILE A 25 2.504 -13.050 -0.216 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.249 -12.775 0.623 1.00 0.00 C ATOM 369 CG2 ILE A 25 2.114 -13.330 -1.659 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.333 -11.734 0.009 1.00 0.00 C ATOM 0 H ILE A 25 2.268 -14.013 2.148 1.00 0.00 H new ATOM 0 HA ILE A 25 3.061 -15.127 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 25 3.129 -12.159 -0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.696 -13.705 0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.550 -12.443 1.617 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.532 -12.494 -2.047 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.014 -13.457 -2.261 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.516 -14.240 -1.704 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.534 -11.588 0.653 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.871 -10.792 -0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.003 -12.073 -0.973 1.00 0.00 H new ATOM 382 N GLY A 26 5.254 -13.759 -1.081 1.00 0.00 N ATOM 383 CA GLY A 26 6.649 -13.459 -1.344 1.00 0.00 C ATOM 384 C GLY A 26 6.992 -12.003 -1.096 1.00 0.00 C ATOM 385 O GLY A 26 6.144 -11.125 -1.255 1.00 0.00 O ATOM 0 H GLY A 26 4.666 -13.832 -1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.277 -14.088 -0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.882 -13.712 -2.378 1.00 0.00 H new ATOM 389 N ASP A 27 8.235 -11.748 -0.707 1.00 0.00 N ATOM 390 CA ASP A 27 8.690 -10.388 -0.436 1.00 0.00 C ATOM 391 C ASP A 27 8.563 -9.511 -1.674 1.00 0.00 C ATOM 392 O ASP A 27 8.471 -8.288 -1.568 1.00 0.00 O ATOM 393 CB ASP A 27 10.139 -10.397 0.058 1.00 0.00 C ATOM 394 CG ASP A 27 10.242 -10.139 1.548 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.918 -11.054 2.334 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.649 -9.021 1.930 1.00 0.00 O ATOM 0 H ASP A 27 8.948 -12.465 -0.572 1.00 0.00 H new ATOM 0 HA ASP A 27 8.054 -9.971 0.344 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.593 -11.360 -0.174 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.708 -9.639 -0.480 1.00 0.00 H new ATOM 401 N TYR A 28 8.545 -10.134 -2.849 1.00 0.00 N ATOM 402 CA TYR A 28 8.411 -9.391 -4.100 1.00 0.00 C ATOM 403 C TYR A 28 7.296 -8.364 -3.988 1.00 0.00 C ATOM 404 O TYR A 28 7.450 -7.202 -4.360 1.00 0.00 O ATOM 405 CB TYR A 28 8.083 -10.336 -5.255 1.00 0.00 C ATOM 406 CG TYR A 28 8.673 -9.876 -6.561 1.00 0.00 C ATOM 407 CD1 TYR A 28 10.032 -9.631 -6.676 1.00 0.00 C ATOM 408 CD2 TYR A 28 7.870 -9.668 -7.673 1.00 0.00 C ATOM 409 CE1 TYR A 28 10.577 -9.194 -7.863 1.00 0.00 C ATOM 410 CE2 TYR A 28 8.406 -9.228 -8.865 1.00 0.00 C ATOM 411 CZ TYR A 28 9.762 -8.993 -8.957 1.00 0.00 C ATOM 412 OH TYR A 28 10.304 -8.554 -10.143 1.00 0.00 O ATOM 0 H TYR A 28 8.621 -11.145 -2.962 1.00 0.00 H new ATOM 0 HA TYR A 28 9.360 -8.891 -4.293 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.457 -11.333 -5.022 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.001 -10.418 -5.357 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.674 -9.785 -5.821 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.808 -9.854 -7.604 1.00 0.00 H new ATOM 0 HE1 TYR A 28 11.639 -9.009 -7.937 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.768 -9.068 -9.721 1.00 0.00 H new ATOM 0 HH TYR A 28 9.595 -8.464 -10.813 1.00 0.00 H new ATOM 422 N TYR A 29 6.163 -8.835 -3.495 1.00 0.00 N ATOM 423 CA TYR A 29 4.973 -8.009 -3.345 1.00 0.00 C ATOM 424 C TYR A 29 5.077 -7.027 -2.178 1.00 0.00 C ATOM 425 O TYR A 29 4.414 -5.995 -2.170 1.00 0.00 O ATOM 426 CB TYR A 29 3.744 -8.909 -3.242 1.00 0.00 C ATOM 427 CG TYR A 29 3.772 -9.993 -4.299 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.414 -9.773 -5.518 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.192 -11.233 -4.078 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.469 -10.761 -6.481 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.246 -12.227 -5.036 1.00 0.00 C ATOM 432 CZ TYR A 29 3.887 -11.988 -6.234 1.00 0.00 C ATOM 433 OH TYR A 29 3.942 -12.975 -7.190 1.00 0.00 O ATOM 0 H TYR A 29 6.040 -9.800 -3.187 1.00 0.00 H new ATOM 0 HA TYR A 29 4.875 -7.383 -4.232 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.704 -9.363 -2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.840 -8.310 -3.355 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.875 -8.816 -5.711 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.690 -11.425 -3.141 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.965 -10.575 -7.422 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.788 -13.187 -4.848 1.00 0.00 H new ATOM 0 HH TYR A 29 3.486 -13.777 -6.859 1.00 0.00 H new ATOM 443 N ILE A 30 5.926 -7.313 -1.203 1.00 0.00 N ATOM 444 CA ILE A 30 6.096 -6.380 -0.098 1.00 0.00 C ATOM 445 C ILE A 30 6.897 -5.184 -0.606 1.00 0.00 C ATOM 446 O ILE A 30 6.692 -4.043 -0.184 1.00 0.00 O ATOM 447 CB ILE A 30 6.801 -7.013 1.131 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.319 -6.818 1.076 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.459 -8.485 1.276 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.756 -5.476 1.616 1.00 0.00 C ATOM 0 H ILE A 30 6.494 -8.159 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 30 5.107 -6.076 0.246 1.00 0.00 H new ATOM 0 HB ILE A 30 6.426 -6.491 2.011 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.804 -7.610 1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.656 -6.917 0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.971 -8.893 2.147 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.382 -8.598 1.402 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.778 -9.022 0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.841 -5.394 1.552 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.297 -4.681 1.029 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.446 -5.384 2.657 1.00 0.00 H new ATOM 462 N LYS A 31 7.805 -5.474 -1.535 1.00 0.00 N ATOM 463 CA LYS A 31 8.656 -4.462 -2.147 1.00 0.00 C ATOM 464 C LYS A 31 7.924 -3.740 -3.268 1.00 0.00 C ATOM 465 O LYS A 31 7.912 -2.511 -3.325 1.00 0.00 O ATOM 466 CB LYS A 31 9.919 -5.114 -2.701 1.00 0.00 C ATOM 467 CG LYS A 31 11.094 -5.089 -1.738 1.00 0.00 C ATOM 468 CD LYS A 31 11.253 -6.416 -1.014 1.00 0.00 C ATOM 469 CE LYS A 31 11.680 -6.216 0.432 1.00 0.00 C ATOM 470 NZ LYS A 31 13.123 -6.518 0.633 1.00 0.00 N ATOM 0 H LYS A 31 7.970 -6.418 -1.883 1.00 0.00 H new ATOM 0 HA LYS A 31 8.923 -3.733 -1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.698 -6.149 -2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.205 -4.606 -3.622 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.009 -4.861 -2.285 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.951 -4.291 -1.009 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.310 -6.963 -1.044 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.992 -7.027 -1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.480 -5.187 0.730 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.082 -6.857 1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.373 -6.369 1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.310 -7.507 0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.696 -5.889 0.035 1.00 0.00 H new ATOM 484 N LEU A 32 7.303 -4.512 -4.162 1.00 0.00 N ATOM 485 CA LEU A 32 6.561 -3.937 -5.278 1.00 0.00 C ATOM 486 C LEU A 32 5.563 -2.883 -4.767 1.00 0.00 C ATOM 487 O LEU A 32 5.113 -2.018 -5.520 1.00 0.00 O ATOM 488 CB LEU A 32 5.879 -5.062 -6.095 1.00 0.00 C ATOM 489 CG LEU A 32 4.373 -5.201 -5.925 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.047 -5.175 -4.457 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.639 -4.097 -6.672 1.00 0.00 C ATOM 0 H LEU A 32 7.301 -5.532 -4.133 1.00 0.00 H new ATOM 0 HA LEU A 32 7.246 -3.422 -5.951 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.090 -4.894 -7.151 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.343 -6.011 -5.824 1.00 0.00 H new ATOM 0 HG LEU A 32 4.043 -6.149 -6.350 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.970 -5.274 -4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.553 -6.001 -3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.382 -4.231 -4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.564 -4.218 -6.536 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.948 -3.127 -6.283 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.879 -4.155 -7.734 1.00 0.00 H new ATOM 503 N ILE A 33 5.246 -2.960 -3.470 1.00 0.00 N ATOM 504 CA ILE A 33 4.333 -2.028 -2.824 1.00 0.00 C ATOM 505 C ILE A 33 5.038 -0.699 -2.565 1.00 0.00 C ATOM 506 O ILE A 33 4.588 0.354 -3.013 1.00 0.00 O ATOM 507 CB ILE A 33 3.807 -2.633 -1.491 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.610 -3.544 -1.777 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.437 -1.556 -0.472 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.830 -3.961 -0.546 1.00 0.00 C ATOM 0 H ILE A 33 5.619 -3.673 -2.843 1.00 0.00 H new ATOM 0 HA ILE A 33 3.484 -1.849 -3.483 1.00 0.00 H new ATOM 0 HB ILE A 33 4.612 -3.219 -1.048 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.935 -3.032 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.965 -4.439 -2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.075 -2.028 0.441 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.316 -0.953 -0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.655 -0.918 -0.885 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.001 -4.604 -0.841 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.486 -4.504 0.134 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.441 -3.075 -0.044 1.00 0.00 H new ATOM 522 N ASN A 34 6.146 -0.764 -1.836 1.00 0.00 N ATOM 523 CA ASN A 34 6.924 0.426 -1.509 1.00 0.00 C ATOM 524 C ASN A 34 7.294 1.218 -2.764 1.00 0.00 C ATOM 525 O ASN A 34 7.562 2.416 -2.693 1.00 0.00 O ATOM 526 CB ASN A 34 8.190 0.030 -0.750 1.00 0.00 C ATOM 527 CG ASN A 34 8.593 1.063 0.284 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.382 2.261 0.098 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.179 0.602 1.383 1.00 0.00 N ATOM 0 H ASN A 34 6.527 -1.632 -1.459 1.00 0.00 H new ATOM 0 HA ASN A 34 6.307 1.066 -0.879 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.030 -0.929 -0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.007 -0.108 -1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.473 1.250 2.114 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.335 -0.400 1.496 1.00 0.00 H new ATOM 536 N ASN A 35 7.315 0.541 -3.910 1.00 0.00 N ATOM 537 CA ASN A 35 7.661 1.185 -5.172 1.00 0.00 C ATOM 538 C ASN A 35 6.597 2.198 -5.594 1.00 0.00 C ATOM 539 O ASN A 35 6.869 3.095 -6.393 1.00 0.00 O ATOM 540 CB ASN A 35 7.846 0.132 -6.269 1.00 0.00 C ATOM 541 CG ASN A 35 9.259 0.108 -6.816 1.00 0.00 C ATOM 542 OD1 ASN A 35 9.663 0.998 -7.564 1.00 0.00 O ATOM 543 ND2 ASN A 35 10.021 -0.914 -6.444 1.00 0.00 N ATOM 0 H ASN A 35 7.097 -0.452 -3.989 1.00 0.00 H new ATOM 0 HA ASN A 35 8.598 1.723 -5.026 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.597 -0.851 -5.870 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.148 0.332 -7.082 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.982 -0.983 -6.780 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.646 -1.630 -5.822 1.00 0.00 H new ATOM 550 N ALA A 36 5.387 2.049 -5.063 1.00 0.00 N ATOM 551 CA ALA A 36 4.293 2.954 -5.399 1.00 0.00 C ATOM 552 C ALA A 36 4.522 4.346 -4.822 1.00 0.00 C ATOM 553 O ALA A 36 5.032 4.495 -3.711 1.00 0.00 O ATOM 554 CB ALA A 36 2.970 2.386 -4.912 1.00 0.00 C ATOM 0 H ALA A 36 5.140 1.313 -4.401 1.00 0.00 H new ATOM 0 HA ALA A 36 4.258 3.048 -6.484 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.163 3.072 -5.170 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.792 1.421 -5.386 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.005 2.257 -3.830 1.00 0.00 H new ATOM 560 N LYS A 37 4.139 5.364 -5.588 1.00 0.00 N ATOM 561 CA LYS A 37 4.298 6.750 -5.161 1.00 0.00 C ATOM 562 C LYS A 37 3.073 7.220 -4.384 1.00 0.00 C ATOM 563 O LYS A 37 3.179 8.011 -3.453 1.00 0.00 O ATOM 564 CB LYS A 37 4.530 7.652 -6.376 1.00 0.00 C ATOM 565 CG LYS A 37 5.980 8.049 -6.563 1.00 0.00 C ATOM 566 CD LYS A 37 6.757 6.997 -7.338 1.00 0.00 C ATOM 567 CE LYS A 37 7.221 5.867 -6.434 1.00 0.00 C ATOM 568 NZ LYS A 37 7.871 6.377 -5.193 1.00 0.00 N ATOM 0 H LYS A 37 3.716 5.254 -6.509 1.00 0.00 H new ATOM 0 HA LYS A 37 5.165 6.810 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.183 7.138 -7.272 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.925 8.553 -6.271 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.031 9.001 -7.091 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.444 8.200 -5.588 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.131 6.594 -8.134 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.621 7.460 -7.816 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.368 5.243 -6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.922 5.233 -6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.666 5.757 -4.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.223 7.342 -5.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.178 6.389 -4.418 1.00 0.00 H new ATOM 582 N THR A 38 1.908 6.707 -4.767 1.00 0.00 N ATOM 583 CA THR A 38 0.658 7.057 -4.103 1.00 0.00 C ATOM 584 C THR A 38 0.414 6.104 -2.936 1.00 0.00 C ATOM 585 O THR A 38 1.362 5.551 -2.381 1.00 0.00 O ATOM 586 CB THR A 38 -0.504 6.999 -5.098 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.857 5.657 -5.379 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.200 7.679 -6.416 1.00 0.00 C ATOM 0 H THR A 38 1.804 6.045 -5.536 1.00 0.00 H new ATOM 0 HA THR A 38 0.727 8.075 -3.719 1.00 0.00 H new ATOM 0 HB THR A 38 -1.324 7.531 -4.615 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.602 5.641 -6.015 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.066 7.601 -7.074 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.027 8.730 -6.239 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.657 7.196 -6.885 1.00 0.00 H new ATOM 596 N VAL A 39 -0.847 5.901 -2.564 1.00 0.00 N ATOM 597 CA VAL A 39 -1.157 5.000 -1.465 1.00 0.00 C ATOM 598 C VAL A 39 -2.382 4.133 -1.749 1.00 0.00 C ATOM 599 O VAL A 39 -2.394 2.945 -1.428 1.00 0.00 O ATOM 600 CB VAL A 39 -1.339 5.750 -0.136 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.783 6.137 0.103 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.828 4.882 0.989 1.00 0.00 C ATOM 0 H VAL A 39 -1.657 6.341 -3.001 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.294 4.341 -1.371 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.768 6.677 -0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.866 6.665 1.053 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.124 6.786 -0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.400 5.239 0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.952 5.405 1.937 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.390 3.949 1.013 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.228 4.665 0.830 1.00 0.00 H new ATOM 612 N GLU A 40 -3.411 4.725 -2.346 1.00 0.00 N ATOM 613 CA GLU A 40 -4.632 3.989 -2.658 1.00 0.00 C ATOM 614 C GLU A 40 -4.314 2.686 -3.383 1.00 0.00 C ATOM 615 O GLU A 40 -4.940 1.656 -3.133 1.00 0.00 O ATOM 616 CB GLU A 40 -5.569 4.847 -3.506 1.00 0.00 C ATOM 617 CG GLU A 40 -6.613 5.593 -2.692 1.00 0.00 C ATOM 618 CD GLU A 40 -6.336 7.081 -2.613 1.00 0.00 C ATOM 619 OE1 GLU A 40 -5.157 7.474 -2.741 1.00 0.00 O ATOM 620 OE2 GLU A 40 -7.302 7.856 -2.427 1.00 0.00 O ATOM 0 H GLU A 40 -3.425 5.707 -2.622 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.129 3.746 -1.719 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.977 5.568 -4.070 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.074 4.210 -4.233 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.596 5.433 -3.135 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.646 5.179 -1.684 1.00 0.00 H new ATOM 627 N GLY A 41 -3.330 2.736 -4.272 1.00 0.00 N ATOM 628 CA GLY A 41 -2.939 1.550 -5.006 1.00 0.00 C ATOM 629 C GLY A 41 -2.007 0.667 -4.203 1.00 0.00 C ATOM 630 O GLY A 41 -1.993 -0.549 -4.370 1.00 0.00 O ATOM 0 H GLY A 41 -2.797 3.576 -4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.829 0.983 -5.280 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.450 1.843 -5.935 1.00 0.00 H new ATOM 634 N VAL A 42 -1.227 1.287 -3.325 1.00 0.00 N ATOM 635 CA VAL A 42 -0.283 0.561 -2.485 1.00 0.00 C ATOM 636 C VAL A 42 -0.977 -0.511 -1.647 1.00 0.00 C ATOM 637 O VAL A 42 -0.556 -1.668 -1.623 1.00 0.00 O ATOM 638 CB VAL A 42 0.471 1.509 -1.540 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.480 0.727 -0.730 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.160 2.616 -2.319 1.00 0.00 C ATOM 0 H VAL A 42 -1.230 2.296 -3.176 1.00 0.00 H new ATOM 0 HA VAL A 42 0.423 0.083 -3.164 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.248 1.972 -0.864 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.012 1.403 -0.061 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.965 -0.033 -0.143 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.191 0.246 -1.401 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.687 3.274 -1.628 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.873 2.179 -3.019 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.416 3.190 -2.870 1.00 0.00 H new ATOM 650 N GLU A 43 -2.034 -0.116 -0.948 1.00 0.00 N ATOM 651 CA GLU A 43 -2.775 -1.045 -0.098 1.00 0.00 C ATOM 652 C GLU A 43 -3.504 -2.086 -0.938 1.00 0.00 C ATOM 653 O GLU A 43 -3.339 -3.289 -0.735 1.00 0.00 O ATOM 654 CB GLU A 43 -3.772 -0.294 0.789 1.00 0.00 C ATOM 655 CG GLU A 43 -4.320 0.976 0.159 1.00 0.00 C ATOM 656 CD GLU A 43 -5.530 1.518 0.893 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.638 0.976 0.692 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.371 2.485 1.668 1.00 0.00 O ATOM 0 H GLU A 43 -2.398 0.837 -0.951 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.056 -1.557 0.542 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.603 -0.958 1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.286 -0.040 1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.539 1.736 0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.589 0.775 -0.878 1.00 0.00 H new ATOM 665 N SER A 44 -4.309 -1.618 -1.883 1.00 0.00 N ATOM 666 CA SER A 44 -5.056 -2.509 -2.755 1.00 0.00 C ATOM 667 C SER A 44 -4.106 -3.363 -3.590 1.00 0.00 C ATOM 668 O SER A 44 -4.471 -4.441 -4.055 1.00 0.00 O ATOM 669 CB SER A 44 -5.979 -1.700 -3.665 1.00 0.00 C ATOM 670 OG SER A 44 -7.265 -2.290 -3.744 1.00 0.00 O ATOM 0 H SER A 44 -4.460 -0.626 -2.064 1.00 0.00 H new ATOM 0 HA SER A 44 -5.662 -3.172 -2.138 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.066 -0.681 -3.287 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.544 -1.634 -4.662 1.00 0.00 H new ATOM 0 HG SER A 44 -7.836 -1.752 -4.331 1.00 0.00 H new ATOM 676 N LEU A 45 -2.881 -2.874 -3.768 1.00 0.00 N ATOM 677 CA LEU A 45 -1.869 -3.593 -4.537 1.00 0.00 C ATOM 678 C LEU A 45 -1.685 -5.004 -3.990 1.00 0.00 C ATOM 679 O LEU A 45 -1.890 -5.987 -4.701 1.00 0.00 O ATOM 680 CB LEU A 45 -0.537 -2.833 -4.494 1.00 0.00 C ATOM 681 CG LEU A 45 -0.152 -2.049 -5.764 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.002 -2.724 -6.487 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.337 -1.835 -6.702 1.00 0.00 C ATOM 0 H LEU A 45 -2.565 -1.981 -3.389 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.204 -3.663 -5.572 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.570 -2.134 -3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.257 -3.548 -4.281 1.00 0.00 H new ATOM 0 HG LEU A 45 0.173 -1.060 -5.440 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.256 -2.153 -7.380 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.868 -2.770 -5.827 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.711 -3.735 -6.773 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.010 -1.278 -7.580 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.734 -2.801 -7.013 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.114 -1.273 -6.184 1.00 0.00 H new ATOM 694 N LYS A 46 -1.306 -5.096 -2.720 1.00 0.00 N ATOM 695 CA LYS A 46 -1.106 -6.389 -2.083 1.00 0.00 C ATOM 696 C LYS A 46 -2.446 -7.111 -1.921 1.00 0.00 C ATOM 697 O LYS A 46 -2.553 -8.311 -2.150 1.00 0.00 O ATOM 698 CB LYS A 46 -0.392 -6.211 -0.730 1.00 0.00 C ATOM 699 CG LYS A 46 -0.931 -7.078 0.402 1.00 0.00 C ATOM 700 CD LYS A 46 -2.146 -6.441 1.063 1.00 0.00 C ATOM 701 CE LYS A 46 -2.536 -7.172 2.335 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.024 -6.238 3.386 1.00 0.00 N ATOM 0 H LYS A 46 -1.132 -4.293 -2.115 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.469 -7.006 -2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.667 -6.431 -0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.465 -5.165 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.200 -8.060 0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.150 -7.233 1.146 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.931 -5.398 1.293 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.985 -6.447 0.367 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.313 -7.903 2.110 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.677 -7.726 2.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.731 -6.720 3.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.225 -5.935 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.457 -5.406 2.937 1.00 0.00 H new ATOM 716 N ASN A 47 -3.470 -6.373 -1.530 1.00 0.00 N ATOM 717 CA ASN A 47 -4.793 -6.961 -1.349 1.00 0.00 C ATOM 718 C ASN A 47 -5.294 -7.550 -2.662 1.00 0.00 C ATOM 719 O ASN A 47 -6.054 -8.519 -2.670 1.00 0.00 O ATOM 720 CB ASN A 47 -5.780 -5.915 -0.827 1.00 0.00 C ATOM 721 CG ASN A 47 -5.914 -5.949 0.682 1.00 0.00 C ATOM 722 OD1 ASN A 47 -6.242 -6.984 1.264 1.00 0.00 O ATOM 723 ND2 ASN A 47 -5.662 -4.815 1.326 1.00 0.00 N ATOM 0 H ASN A 47 -3.416 -5.374 -1.332 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.716 -7.761 -0.613 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.452 -4.923 -1.138 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.757 -6.084 -1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.737 -4.778 2.343 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.393 -3.981 0.804 1.00 0.00 H new ATOM 730 N GLU A 48 -4.850 -6.967 -3.768 1.00 0.00 N ATOM 731 CA GLU A 48 -5.238 -7.446 -5.089 1.00 0.00 C ATOM 732 C GLU A 48 -4.434 -8.688 -5.442 1.00 0.00 C ATOM 733 O GLU A 48 -4.941 -9.615 -6.076 1.00 0.00 O ATOM 734 CB GLU A 48 -5.023 -6.357 -6.142 1.00 0.00 C ATOM 735 CG GLU A 48 -5.664 -6.674 -7.482 1.00 0.00 C ATOM 736 CD GLU A 48 -4.836 -7.635 -8.313 1.00 0.00 C ATOM 737 OE1 GLU A 48 -3.603 -7.680 -8.115 1.00 0.00 O ATOM 738 OE2 GLU A 48 -5.419 -8.342 -9.161 1.00 0.00 O ATOM 0 H GLU A 48 -4.222 -6.163 -3.777 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.298 -7.700 -5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.428 -5.416 -5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.953 -6.209 -6.286 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.652 -7.103 -7.315 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.808 -5.749 -8.040 1.00 0.00 H new ATOM 745 N ILE A 49 -3.181 -8.709 -5.000 1.00 0.00 N ATOM 746 CA ILE A 49 -2.309 -9.851 -5.240 1.00 0.00 C ATOM 747 C ILE A 49 -2.828 -11.059 -4.475 1.00 0.00 C ATOM 748 O ILE A 49 -2.645 -12.205 -4.885 1.00 0.00 O ATOM 749 CB ILE A 49 -0.843 -9.555 -4.825 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.665 -9.596 -3.297 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.402 -8.206 -5.375 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.697 -10.052 -2.855 1.00 0.00 C ATOM 0 H ILE A 49 -2.748 -7.949 -4.475 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.314 -10.058 -6.310 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.213 -10.336 -5.250 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.854 -8.602 -2.892 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.416 -10.261 -2.871 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.628 -8.011 -5.077 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.469 -8.217 -6.463 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.049 -7.423 -4.980 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.744 -10.054 -1.766 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.882 -11.059 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.454 -9.374 -3.250 1.00 0.00 H new ATOM 764 N LEU A 50 -3.481 -10.774 -3.356 1.00 0.00 N ATOM 765 CA LEU A 50 -4.045 -11.801 -2.503 1.00 0.00 C ATOM 766 C LEU A 50 -5.371 -12.289 -3.067 1.00 0.00 C ATOM 767 O LEU A 50 -5.717 -13.464 -2.939 1.00 0.00 O ATOM 768 CB LEU A 50 -4.224 -11.243 -1.091 1.00 0.00 C ATOM 769 CG LEU A 50 -2.915 -10.969 -0.351 1.00 0.00 C ATOM 770 CD1 LEU A 50 -3.022 -9.694 0.468 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.539 -12.150 0.532 1.00 0.00 C ATOM 0 H LEU A 50 -3.632 -9.824 -3.018 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.366 -12.653 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.795 -10.317 -1.149 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.817 -11.947 -0.507 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.125 -10.834 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.081 -9.515 0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.237 -8.854 -0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.825 -9.796 1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.604 -11.934 1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.328 -12.323 1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.415 -13.040 -0.084 1.00 0.00 H new ATOM 783 N LYS A 51 -6.101 -11.386 -3.718 1.00 0.00 N ATOM 784 CA LYS A 51 -7.374 -11.743 -4.326 1.00 0.00 C ATOM 785 C LYS A 51 -7.156 -12.814 -5.390 1.00 0.00 C ATOM 786 O LYS A 51 -8.074 -13.558 -5.741 1.00 0.00 O ATOM 787 CB LYS A 51 -8.036 -10.511 -4.946 1.00 0.00 C ATOM 788 CG LYS A 51 -9.555 -10.575 -4.951 1.00 0.00 C ATOM 789 CD LYS A 51 -10.174 -9.223 -4.625 1.00 0.00 C ATOM 790 CE LYS A 51 -11.051 -8.726 -5.750 1.00 0.00 C ATOM 791 NZ LYS A 51 -12.499 -8.971 -5.484 1.00 0.00 N ATOM 0 H LYS A 51 -5.833 -10.409 -3.836 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.034 -12.136 -3.553 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.720 -9.624 -4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.682 -10.395 -5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.902 -10.909 -5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.891 -11.314 -4.224 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.764 -9.303 -3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.384 -8.498 -4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.885 -7.658 -5.894 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.765 -9.221 -6.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.064 -8.614 -6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.664 -9.992 -5.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.780 -8.478 -4.613 1.00 0.00 H new ATOM 805 N ALA A 52 -5.926 -12.888 -5.896 1.00 0.00 N ATOM 806 CA ALA A 52 -5.568 -13.865 -6.914 1.00 0.00 C ATOM 807 C ALA A 52 -4.128 -14.337 -6.732 1.00 0.00 C ATOM 808 O ALA A 52 -3.302 -14.211 -7.637 1.00 0.00 O ATOM 809 CB ALA A 52 -5.762 -13.273 -8.302 1.00 0.00 C ATOM 0 H ALA A 52 -5.159 -12.278 -5.613 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.224 -14.729 -6.806 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.491 -14.013 -9.055 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.806 -12.988 -8.433 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.129 -12.393 -8.414 1.00 0.00 H new