USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 477 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 10 SER OG : rot -6:sc= 0.748 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.18 K(o=-0.18,f=-1.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 105:sc= 0.517 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -2.95! C(o=-3.5!,f=-2.9!) USER MOD Single : A 46 ASN : amide:sc= -0.0124 X(o=-0.012,f=-0.23) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -170:sc= -2.2! USER MOD Single : A 56 ASN : amide:sc= -0.0127 K(o=-0.013,f=-0.51) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -0.0455 X(o=-0.045,f=-0.28) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot -41:sc= 0.45 USER MOD Single : A 63 TYR OH : rot 30:sc= -0.462 USER MOD Single : A 65 GLN : amide:sc= -0.657 X(o=-0.66,f=-0.56) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N SER A 10 11.957 -5.944 0.631 1.00 0.00 N ATOM 105 CA SER A 10 11.927 -6.905 -0.459 1.00 0.00 C ATOM 106 C SER A 10 10.495 -7.073 -0.969 1.00 0.00 C ATOM 107 O SER A 10 9.542 -6.695 -0.290 1.00 0.00 O ATOM 108 CB SER A 10 12.495 -8.256 -0.017 1.00 0.00 C ATOM 109 OG SER A 10 12.756 -8.293 1.383 1.00 0.00 O ATOM 0 HA SER A 10 12.551 -6.525 -1.268 1.00 0.00 H new ATOM 0 HB2 SER A 10 11.791 -9.047 -0.276 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.416 -8.458 -0.563 1.00 0.00 H new ATOM 0 HG SER A 10 12.608 -7.403 1.767 1.00 0.00 H new ATOM 115 N PRO A 11 10.386 -7.654 -2.194 1.00 0.00 N ATOM 116 CA PRO A 11 9.086 -7.877 -2.804 1.00 0.00 C ATOM 117 C PRO A 11 8.364 -9.052 -2.143 1.00 0.00 C ATOM 118 O PRO A 11 8.991 -9.875 -1.477 1.00 0.00 O ATOM 119 CB PRO A 11 9.377 -8.111 -4.277 1.00 0.00 C ATOM 120 CG PRO A 11 10.852 -8.472 -4.358 1.00 0.00 C ATOM 121 CD PRO A 11 11.493 -8.114 -3.027 1.00 0.00 C ATOM 0 HA PRO A 11 8.411 -7.031 -2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.756 -8.913 -4.675 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.160 -7.219 -4.865 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.974 -9.535 -4.567 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.334 -7.930 -5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.991 -8.976 -2.583 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.248 -7.337 -3.147 1.00 0.00 H new ATOM 129 N PRO A 12 7.021 -9.096 -2.356 1.00 0.00 N ATOM 130 CA PRO A 12 6.208 -10.157 -1.788 1.00 0.00 C ATOM 131 C PRO A 12 6.406 -11.468 -2.552 1.00 0.00 C ATOM 132 O PRO A 12 7.060 -11.491 -3.594 1.00 0.00 O ATOM 133 CB PRO A 12 4.780 -9.639 -1.859 1.00 0.00 C ATOM 134 CG PRO A 12 4.796 -8.513 -2.880 1.00 0.00 C ATOM 135 CD PRO A 12 6.246 -8.139 -3.139 1.00 0.00 C ATOM 0 HA PRO A 12 6.482 -10.392 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.092 -10.429 -2.160 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.446 -9.279 -0.886 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.312 -8.829 -3.804 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.240 -7.652 -2.508 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.489 -8.206 -4.199 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.452 -7.115 -2.829 1.00 0.00 H new ATOM 143 N GLU A 13 5.828 -12.528 -2.005 1.00 0.00 N ATOM 144 CA GLU A 13 5.933 -13.839 -2.622 1.00 0.00 C ATOM 145 C GLU A 13 4.573 -14.281 -3.164 1.00 0.00 C ATOM 146 O GLU A 13 4.092 -15.365 -2.837 1.00 0.00 O ATOM 147 CB GLU A 13 6.490 -14.867 -1.635 1.00 0.00 C ATOM 148 CG GLU A 13 8.020 -14.841 -1.621 1.00 0.00 C ATOM 149 CD GLU A 13 8.588 -16.193 -1.185 1.00 0.00 C ATOM 150 OE1 GLU A 13 8.564 -17.117 -2.027 1.00 0.00 O ATOM 151 OE2 GLU A 13 9.032 -16.272 -0.019 1.00 0.00 O ATOM 0 H GLU A 13 5.286 -12.505 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 13 6.630 -13.771 -3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.110 -14.659 -0.635 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.142 -15.863 -1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.392 -14.590 -2.614 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.368 -14.061 -0.944 1.00 0.00 H new ATOM 158 N ASP A 14 3.990 -13.419 -3.985 1.00 0.00 N ATOM 159 CA ASP A 14 2.694 -13.707 -4.575 1.00 0.00 C ATOM 160 C ASP A 14 2.396 -12.679 -5.668 1.00 0.00 C ATOM 161 O ASP A 14 2.194 -11.501 -5.379 1.00 0.00 O ATOM 162 CB ASP A 14 1.580 -13.621 -3.529 1.00 0.00 C ATOM 163 CG ASP A 14 0.653 -14.837 -3.469 1.00 0.00 C ATOM 164 OD1 ASP A 14 0.781 -15.693 -4.372 1.00 0.00 O ATOM 165 OD2 ASP A 14 -0.162 -14.883 -2.523 1.00 0.00 O ATOM 0 H ASP A 14 4.392 -12.521 -4.255 1.00 0.00 H new ATOM 0 HA ASP A 14 2.727 -14.717 -4.984 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.034 -13.480 -2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.979 -12.735 -3.732 1.00 0.00 H new ATOM 170 N GLU A 15 2.379 -13.163 -6.902 1.00 0.00 N ATOM 171 CA GLU A 15 2.109 -12.300 -8.040 1.00 0.00 C ATOM 172 C GLU A 15 0.814 -11.516 -7.817 1.00 0.00 C ATOM 173 O GLU A 15 0.797 -10.292 -7.938 1.00 0.00 O ATOM 174 CB GLU A 15 2.044 -13.109 -9.337 1.00 0.00 C ATOM 175 CG GLU A 15 2.464 -12.256 -10.536 1.00 0.00 C ATOM 176 CD GLU A 15 3.306 -13.071 -11.520 1.00 0.00 C ATOM 177 OE1 GLU A 15 2.939 -14.245 -11.744 1.00 0.00 O ATOM 178 OE2 GLU A 15 4.297 -12.502 -12.026 1.00 0.00 O ATOM 0 H GLU A 15 2.548 -14.141 -7.138 1.00 0.00 H new ATOM 0 HA GLU A 15 2.929 -11.588 -8.134 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.695 -13.980 -9.260 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.031 -13.481 -9.488 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.578 -11.871 -11.041 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.034 -11.393 -10.191 1.00 0.00 H new ATOM 185 N GLU A 16 -0.238 -12.253 -7.495 1.00 0.00 N ATOM 186 CA GLU A 16 -1.534 -11.642 -7.254 1.00 0.00 C ATOM 187 C GLU A 16 -1.387 -10.431 -6.330 1.00 0.00 C ATOM 188 O GLU A 16 -2.142 -9.466 -6.440 1.00 0.00 O ATOM 189 CB GLU A 16 -2.520 -12.658 -6.673 1.00 0.00 C ATOM 190 CG GLU A 16 -3.773 -12.766 -7.544 1.00 0.00 C ATOM 191 CD GLU A 16 -4.852 -13.601 -6.852 1.00 0.00 C ATOM 192 OE1 GLU A 16 -4.548 -14.772 -6.536 1.00 0.00 O ATOM 193 OE2 GLU A 16 -5.957 -13.051 -6.654 1.00 0.00 O ATOM 0 H GLU A 16 -0.220 -13.268 -7.395 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.935 -11.300 -8.208 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.040 -13.634 -6.598 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.800 -12.361 -5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.160 -11.769 -7.756 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.516 -13.219 -8.502 1.00 0.00 H new ATOM 200 N ALA A 17 -0.409 -10.522 -5.440 1.00 0.00 N ATOM 201 CA ALA A 17 -0.153 -9.446 -4.498 1.00 0.00 C ATOM 202 C ALA A 17 0.699 -8.371 -5.177 1.00 0.00 C ATOM 203 O ALA A 17 0.328 -7.199 -5.193 1.00 0.00 O ATOM 204 CB ALA A 17 0.515 -10.013 -3.244 1.00 0.00 C ATOM 0 H ALA A 17 0.215 -11.324 -5.352 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.087 -8.979 -4.187 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.707 -9.206 -2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.143 -10.750 -2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.457 -10.488 -3.517 1.00 0.00 H new ATOM 210 N LYS A 18 1.825 -8.810 -5.720 1.00 0.00 N ATOM 211 CA LYS A 18 2.732 -7.901 -6.399 1.00 0.00 C ATOM 212 C LYS A 18 1.925 -6.941 -7.275 1.00 0.00 C ATOM 213 O LYS A 18 2.353 -5.815 -7.527 1.00 0.00 O ATOM 214 CB LYS A 18 3.800 -8.683 -7.166 1.00 0.00 C ATOM 215 CG LYS A 18 5.204 -8.198 -6.798 1.00 0.00 C ATOM 216 CD LYS A 18 6.247 -9.286 -7.065 1.00 0.00 C ATOM 217 CE LYS A 18 7.001 -9.015 -8.368 1.00 0.00 C ATOM 218 NZ LYS A 18 7.428 -10.286 -8.994 1.00 0.00 N ATOM 0 H LYS A 18 2.130 -9.783 -5.703 1.00 0.00 H new ATOM 0 HA LYS A 18 3.274 -7.293 -5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.708 -9.746 -6.943 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.641 -8.568 -8.238 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.448 -7.306 -7.375 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.231 -7.914 -5.746 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.952 -9.330 -6.235 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.758 -10.258 -7.119 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.363 -8.461 -9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.872 -8.391 -8.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.938 -10.084 -9.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.054 -10.801 -8.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.592 -10.868 -9.203 1.00 0.00 H new ATOM 232 N ASN A 19 0.771 -7.421 -7.716 1.00 0.00 N ATOM 233 CA ASN A 19 -0.100 -6.620 -8.559 1.00 0.00 C ATOM 234 C ASN A 19 -1.053 -5.811 -7.676 1.00 0.00 C ATOM 235 O ASN A 19 -1.161 -4.595 -7.824 1.00 0.00 O ATOM 236 CB ASN A 19 -0.943 -7.505 -9.479 1.00 0.00 C ATOM 237 CG ASN A 19 -0.874 -7.013 -10.926 1.00 0.00 C ATOM 238 OD1 ASN A 19 -0.527 -5.878 -11.208 1.00 0.00 O ATOM 239 ND2 ASN A 19 -1.224 -7.929 -11.825 1.00 0.00 N ATOM 0 H ASN A 19 0.419 -8.355 -7.505 1.00 0.00 H new ATOM 0 HA ASN A 19 0.526 -5.965 -9.165 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.589 -8.534 -9.424 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.979 -7.505 -9.140 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.212 -7.699 -12.819 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.504 -8.861 -11.521 1.00 0.00 H new ATOM 246 N LEU A 20 -1.722 -6.520 -6.778 1.00 0.00 N ATOM 247 CA LEU A 20 -2.663 -5.884 -5.872 1.00 0.00 C ATOM 248 C LEU A 20 -1.972 -4.718 -5.162 1.00 0.00 C ATOM 249 O LEU A 20 -2.462 -3.590 -5.192 1.00 0.00 O ATOM 250 CB LEU A 20 -3.267 -6.915 -4.917 1.00 0.00 C ATOM 251 CG LEU A 20 -4.487 -7.678 -5.438 1.00 0.00 C ATOM 252 CD1 LEU A 20 -5.125 -8.514 -4.327 1.00 0.00 C ATOM 253 CD2 LEU A 20 -5.492 -6.726 -6.089 1.00 0.00 C ATOM 0 H LEU A 20 -1.631 -7.529 -6.659 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.504 -5.467 -6.427 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.494 -7.639 -4.659 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.548 -6.406 -3.995 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.153 -8.370 -6.211 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.990 -9.046 -4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.398 -9.233 -3.950 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.443 -7.859 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.349 -7.294 -6.451 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.826 -5.992 -5.355 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.018 -6.213 -6.925 1.00 0.00 H new ATOM 265 N ALA A 21 -0.844 -5.030 -4.541 1.00 0.00 N ATOM 266 CA ALA A 21 -0.081 -4.023 -3.824 1.00 0.00 C ATOM 267 C ALA A 21 0.108 -2.798 -4.722 1.00 0.00 C ATOM 268 O ALA A 21 -0.422 -1.726 -4.435 1.00 0.00 O ATOM 269 CB ALA A 21 1.251 -4.621 -3.366 1.00 0.00 C ATOM 0 H ALA A 21 -0.440 -5.966 -4.520 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.617 -3.699 -2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.823 -3.865 -2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.062 -5.469 -2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.818 -4.955 -4.235 1.00 0.00 H new ATOM 275 N GLU A 22 0.865 -2.999 -5.791 1.00 0.00 N ATOM 276 CA GLU A 22 1.131 -1.925 -6.732 1.00 0.00 C ATOM 277 C GLU A 22 -0.162 -1.176 -7.061 1.00 0.00 C ATOM 278 O GLU A 22 -0.292 0.009 -6.756 1.00 0.00 O ATOM 279 CB GLU A 22 1.792 -2.461 -8.003 1.00 0.00 C ATOM 280 CG GLU A 22 3.063 -1.675 -8.334 1.00 0.00 C ATOM 281 CD GLU A 22 2.990 -1.082 -9.742 1.00 0.00 C ATOM 282 OE1 GLU A 22 1.858 -0.768 -10.168 1.00 0.00 O ATOM 283 OE2 GLU A 22 4.069 -0.957 -10.361 1.00 0.00 O ATOM 0 H GLU A 22 1.302 -3.890 -6.026 1.00 0.00 H new ATOM 0 HA GLU A 22 1.826 -1.225 -6.268 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.036 -3.515 -7.873 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.092 -2.396 -8.836 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.201 -0.876 -7.606 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.931 -2.330 -8.256 1.00 0.00 H new ATOM 290 N LYS A 23 -1.085 -1.897 -7.680 1.00 0.00 N ATOM 291 CA LYS A 23 -2.363 -1.315 -8.053 1.00 0.00 C ATOM 292 C LYS A 23 -2.880 -0.448 -6.904 1.00 0.00 C ATOM 293 O LYS A 23 -2.974 0.771 -7.036 1.00 0.00 O ATOM 294 CB LYS A 23 -3.343 -2.408 -8.487 1.00 0.00 C ATOM 295 CG LYS A 23 -3.410 -2.510 -10.013 1.00 0.00 C ATOM 296 CD LYS A 23 -4.685 -3.228 -10.459 1.00 0.00 C ATOM 297 CE LYS A 23 -4.353 -4.482 -11.271 1.00 0.00 C ATOM 298 NZ LYS A 23 -5.580 -5.260 -11.549 1.00 0.00 N ATOM 0 H LYS A 23 -0.973 -2.879 -7.933 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.245 -0.662 -8.917 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.034 -3.366 -8.068 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.335 -2.191 -8.090 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.379 -1.512 -10.449 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.537 -3.047 -10.384 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.277 -3.502 -9.586 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.296 -2.553 -11.059 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.875 -4.199 -12.209 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.641 -5.099 -10.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.336 -6.107 -12.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.020 -5.546 -10.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.247 -4.674 -12.091 1.00 0.00 H new ATOM 312 N LEU A 24 -3.200 -1.111 -5.802 1.00 0.00 N ATOM 313 CA LEU A 24 -3.704 -0.415 -4.630 1.00 0.00 C ATOM 314 C LEU A 24 -2.925 0.888 -4.442 1.00 0.00 C ATOM 315 O LEU A 24 -3.508 1.971 -4.458 1.00 0.00 O ATOM 316 CB LEU A 24 -3.672 -1.334 -3.407 1.00 0.00 C ATOM 317 CG LEU A 24 -4.878 -1.244 -2.469 1.00 0.00 C ATOM 318 CD1 LEU A 24 -4.855 0.060 -1.670 1.00 0.00 C ATOM 319 CD2 LEU A 24 -6.187 -1.422 -3.241 1.00 0.00 C ATOM 0 H LEU A 24 -3.120 -2.122 -5.696 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.751 -0.143 -4.768 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.582 -2.364 -3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.773 -1.111 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.815 -2.062 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.723 0.099 -1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.944 0.105 -1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.882 0.907 -2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.028 -1.354 -2.551 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.273 -0.641 -3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.194 -2.398 -3.726 1.00 0.00 H new ATOM 331 N ALA A 25 -1.620 0.740 -4.267 1.00 0.00 N ATOM 332 CA ALA A 25 -0.756 1.892 -4.076 1.00 0.00 C ATOM 333 C ALA A 25 -1.011 2.907 -5.191 1.00 0.00 C ATOM 334 O ALA A 25 -1.449 4.026 -4.929 1.00 0.00 O ATOM 335 CB ALA A 25 0.703 1.433 -4.028 1.00 0.00 C ATOM 0 H ALA A 25 -1.140 -0.160 -4.254 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.975 2.383 -3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.352 2.297 -3.885 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.838 0.736 -3.201 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.960 0.938 -4.965 1.00 0.00 H new ATOM 341 N ARG A 26 -0.727 2.481 -6.413 1.00 0.00 N ATOM 342 CA ARG A 26 -0.920 3.339 -7.569 1.00 0.00 C ATOM 343 C ARG A 26 -2.262 4.068 -7.470 1.00 0.00 C ATOM 344 O ARG A 26 -2.337 5.271 -7.715 1.00 0.00 O ATOM 345 CB ARG A 26 -0.882 2.530 -8.868 1.00 0.00 C ATOM 346 CG ARG A 26 0.205 3.054 -9.808 1.00 0.00 C ATOM 347 CD ARG A 26 1.196 1.947 -10.173 1.00 0.00 C ATOM 348 NE ARG A 26 0.649 1.121 -11.273 1.00 0.00 N ATOM 349 CZ ARG A 26 0.722 1.453 -12.569 1.00 0.00 C ATOM 350 NH1 ARG A 26 1.318 2.596 -12.935 1.00 0.00 N ATOM 351 NH2 ARG A 26 0.198 0.642 -13.498 1.00 0.00 N ATOM 0 H ARG A 26 -0.364 1.552 -6.627 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.107 4.065 -7.583 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.697 1.480 -8.641 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.852 2.583 -9.362 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.253 3.450 -10.714 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.735 3.879 -9.332 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.148 2.384 -10.474 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.394 1.323 -9.302 1.00 0.00 H new ATOM 0 HE ARG A 26 0.188 0.245 -11.029 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.716 3.213 -12.227 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.374 2.849 -13.922 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.256 -0.227 -13.218 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.253 0.894 -14.485 1.00 0.00 H new ATOM 365 N PHE A 27 -3.287 3.309 -7.112 1.00 0.00 N ATOM 366 CA PHE A 27 -4.621 3.868 -6.978 1.00 0.00 C ATOM 367 C PHE A 27 -4.683 4.867 -5.820 1.00 0.00 C ATOM 368 O PHE A 27 -4.983 6.042 -6.025 1.00 0.00 O ATOM 369 CB PHE A 27 -5.567 2.703 -6.682 1.00 0.00 C ATOM 370 CG PHE A 27 -6.894 3.124 -6.048 1.00 0.00 C ATOM 371 CD1 PHE A 27 -7.719 3.983 -6.705 1.00 0.00 C ATOM 372 CD2 PHE A 27 -7.249 2.639 -4.828 1.00 0.00 C ATOM 373 CE1 PHE A 27 -8.951 4.374 -6.117 1.00 0.00 C ATOM 374 CE2 PHE A 27 -8.482 3.030 -4.240 1.00 0.00 C ATOM 375 CZ PHE A 27 -9.306 3.889 -4.897 1.00 0.00 C ATOM 0 H PHE A 27 -3.220 2.311 -6.911 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.897 4.394 -7.892 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.773 2.171 -7.611 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.065 2.001 -6.016 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.437 4.368 -7.674 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.594 1.957 -4.306 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -9.606 5.056 -6.638 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -8.765 2.645 -3.271 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.243 4.186 -4.450 1.00 0.00 H new ATOM 385 N ILE A 28 -4.396 4.362 -4.629 1.00 0.00 N ATOM 386 CA ILE A 28 -4.415 5.195 -3.439 1.00 0.00 C ATOM 387 C ILE A 28 -3.563 6.442 -3.680 1.00 0.00 C ATOM 388 O ILE A 28 -3.904 7.530 -3.219 1.00 0.00 O ATOM 389 CB ILE A 28 -3.988 4.386 -2.212 1.00 0.00 C ATOM 390 CG1 ILE A 28 -5.110 3.453 -1.752 1.00 0.00 C ATOM 391 CG2 ILE A 28 -3.511 5.307 -1.087 1.00 0.00 C ATOM 392 CD1 ILE A 28 -4.748 2.770 -0.431 1.00 0.00 C ATOM 0 H ILE A 28 -4.149 3.386 -4.463 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.429 5.537 -3.230 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.143 3.758 -2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.033 4.020 -1.631 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.297 2.699 -2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.213 4.707 -0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.659 5.893 -1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.320 5.978 -0.799 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.562 2.112 -0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.838 2.184 -0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.586 3.526 0.337 1.00 0.00 H new ATOM 404 N ALA A 29 -2.471 6.243 -4.404 1.00 0.00 N ATOM 405 CA ALA A 29 -1.568 7.338 -4.712 1.00 0.00 C ATOM 406 C ALA A 29 -2.284 8.346 -5.614 1.00 0.00 C ATOM 407 O ALA A 29 -1.927 9.523 -5.641 1.00 0.00 O ATOM 408 CB ALA A 29 -0.294 6.785 -5.354 1.00 0.00 C ATOM 0 H ALA A 29 -2.192 5.339 -4.786 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.274 7.860 -3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.383 7.607 -5.585 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.193 6.097 -4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.549 6.256 -6.272 1.00 0.00 H new ATOM 414 N ASP A 30 -3.281 7.847 -6.329 1.00 0.00 N ATOM 415 CA ASP A 30 -4.051 8.689 -7.229 1.00 0.00 C ATOM 416 C ASP A 30 -5.080 9.483 -6.422 1.00 0.00 C ATOM 417 O ASP A 30 -5.682 10.426 -6.935 1.00 0.00 O ATOM 418 CB ASP A 30 -4.805 7.848 -8.260 1.00 0.00 C ATOM 419 CG ASP A 30 -4.566 8.244 -9.718 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.493 7.870 -10.239 1.00 0.00 O ATOM 421 OD2 ASP A 30 -5.461 8.912 -10.279 1.00 0.00 O ATOM 0 H ASP A 30 -3.574 6.870 -6.304 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.358 9.354 -7.744 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.521 6.803 -8.132 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.873 7.916 -8.051 1.00 0.00 H new ATOM 426 N GLY A 31 -5.251 9.073 -5.174 1.00 0.00 N ATOM 427 CA GLY A 31 -6.197 9.734 -4.292 1.00 0.00 C ATOM 428 C GLY A 31 -5.471 10.579 -3.243 1.00 0.00 C ATOM 429 O GLY A 31 -4.738 11.505 -3.586 1.00 0.00 O ATOM 0 H GLY A 31 -4.750 8.291 -4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.863 10.368 -4.877 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.819 8.989 -3.797 1.00 0.00 H new ATOM 433 N GLY A 32 -5.700 10.229 -1.986 1.00 0.00 N ATOM 434 CA GLY A 32 -5.077 10.944 -0.885 1.00 0.00 C ATOM 435 C GLY A 32 -5.453 10.316 0.459 1.00 0.00 C ATOM 436 O GLY A 32 -5.492 9.093 0.588 1.00 0.00 O ATOM 0 H GLY A 32 -6.308 9.460 -1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.994 10.932 -1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.388 11.988 -0.902 1.00 0.00 H new ATOM 440 N PRO A 33 -5.727 11.204 1.452 1.00 0.00 N ATOM 441 CA PRO A 33 -6.098 10.750 2.781 1.00 0.00 C ATOM 442 C PRO A 33 -7.537 10.231 2.801 1.00 0.00 C ATOM 443 O PRO A 33 -8.021 9.771 3.834 1.00 0.00 O ATOM 444 CB PRO A 33 -5.889 11.956 3.682 1.00 0.00 C ATOM 445 CG PRO A 33 -5.856 13.164 2.759 1.00 0.00 C ATOM 446 CD PRO A 33 -5.691 12.659 1.335 1.00 0.00 C ATOM 0 HA PRO A 33 -5.496 9.907 3.121 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.695 12.043 4.411 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.959 11.868 4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.775 13.743 2.855 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -5.033 13.826 3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.490 13.024 0.690 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.751 12.998 0.901 1.00 0.00 H new ATOM 454 N GLU A 34 -8.181 10.322 1.646 1.00 0.00 N ATOM 455 CA GLU A 34 -9.555 9.867 1.518 1.00 0.00 C ATOM 456 C GLU A 34 -9.592 8.430 0.994 1.00 0.00 C ATOM 457 O GLU A 34 -10.172 7.549 1.628 1.00 0.00 O ATOM 458 CB GLU A 34 -10.360 10.801 0.613 1.00 0.00 C ATOM 459 CG GLU A 34 -11.855 10.714 0.924 1.00 0.00 C ATOM 460 CD GLU A 34 -12.652 11.701 0.069 1.00 0.00 C ATOM 461 OE1 GLU A 34 -12.365 12.912 0.185 1.00 0.00 O ATOM 462 OE2 GLU A 34 -13.531 11.222 -0.680 1.00 0.00 O ATOM 0 H GLU A 34 -7.777 10.704 0.791 1.00 0.00 H new ATOM 0 HA GLU A 34 -10.016 9.885 2.505 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -10.017 11.827 0.746 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -10.187 10.540 -0.431 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.210 9.700 0.741 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.023 10.924 1.980 1.00 0.00 H new ATOM 469 N VAL A 35 -8.966 8.238 -0.158 1.00 0.00 N ATOM 470 CA VAL A 35 -8.920 6.922 -0.774 1.00 0.00 C ATOM 471 C VAL A 35 -8.446 5.897 0.258 1.00 0.00 C ATOM 472 O VAL A 35 -8.992 4.798 0.342 1.00 0.00 O ATOM 473 CB VAL A 35 -8.042 6.962 -2.026 1.00 0.00 C ATOM 474 CG1 VAL A 35 -6.558 6.980 -1.654 1.00 0.00 C ATOM 475 CG2 VAL A 35 -8.359 5.789 -2.955 1.00 0.00 C ATOM 0 H VAL A 35 -8.487 8.971 -0.681 1.00 0.00 H new ATOM 0 HA VAL A 35 -9.914 6.617 -1.101 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.265 7.884 -2.562 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.956 7.008 -2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.345 7.862 -1.050 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.315 6.083 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.721 5.841 -3.837 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.178 4.851 -2.431 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.404 5.838 -3.260 1.00 0.00 H new ATOM 485 N GLU A 36 -7.434 6.293 1.016 1.00 0.00 N ATOM 486 CA GLU A 36 -6.880 5.422 2.039 1.00 0.00 C ATOM 487 C GLU A 36 -7.955 5.056 3.064 1.00 0.00 C ATOM 488 O GLU A 36 -7.774 4.132 3.856 1.00 0.00 O ATOM 489 CB GLU A 36 -5.673 6.072 2.718 1.00 0.00 C ATOM 490 CG GLU A 36 -6.107 6.908 3.924 1.00 0.00 C ATOM 491 CD GLU A 36 -5.052 7.961 4.269 1.00 0.00 C ATOM 492 OE1 GLU A 36 -4.217 8.240 3.382 1.00 0.00 O ATOM 493 OE2 GLU A 36 -5.105 8.463 5.413 1.00 0.00 O ATOM 0 H GLU A 36 -6.983 7.205 0.942 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.536 4.505 1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.973 5.301 3.039 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.146 6.704 2.003 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.057 7.397 3.709 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.270 6.257 4.783 1.00 0.00 H new ATOM 500 N THR A 37 -9.051 5.799 3.016 1.00 0.00 N ATOM 501 CA THR A 37 -10.155 5.564 3.931 1.00 0.00 C ATOM 502 C THR A 37 -11.172 4.609 3.305 1.00 0.00 C ATOM 503 O THR A 37 -11.450 3.544 3.855 1.00 0.00 O ATOM 504 CB THR A 37 -10.750 6.921 4.311 1.00 0.00 C ATOM 505 OG1 THR A 37 -9.615 7.720 4.636 1.00 0.00 O ATOM 506 CG2 THR A 37 -11.551 6.865 5.614 1.00 0.00 C ATOM 0 H THR A 37 -9.198 6.564 2.358 1.00 0.00 H new ATOM 0 HA THR A 37 -9.815 5.074 4.844 1.00 0.00 H new ATOM 0 HB THR A 37 -11.393 7.274 3.504 1.00 0.00 H new ATOM 0 HG1 THR A 37 -9.436 8.347 3.904 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.951 7.854 5.838 1.00 0.00 H new ATOM 0 HG22 THR A 37 -12.373 6.157 5.506 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.900 6.544 6.428 1.00 0.00 H new ATOM 514 N ILE A 38 -11.700 5.023 2.163 1.00 0.00 N ATOM 515 CA ILE A 38 -12.681 4.217 1.456 1.00 0.00 C ATOM 516 C ILE A 38 -12.015 2.931 0.959 1.00 0.00 C ATOM 517 O ILE A 38 -12.588 1.848 1.071 1.00 0.00 O ATOM 518 CB ILE A 38 -13.346 5.033 0.346 1.00 0.00 C ATOM 519 CG1 ILE A 38 -14.251 6.119 0.931 1.00 0.00 C ATOM 520 CG2 ILE A 38 -14.098 4.124 -0.628 1.00 0.00 C ATOM 521 CD1 ILE A 38 -13.536 7.472 0.960 1.00 0.00 C ATOM 0 H ILE A 38 -11.467 5.906 1.709 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.486 3.921 2.128 1.00 0.00 H new ATOM 0 HB ILE A 38 -12.564 5.537 -0.222 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -15.162 6.198 0.337 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -14.552 5.841 1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -14.561 4.730 -1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.400 3.421 -1.082 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -14.869 3.573 -0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -14.201 8.226 1.380 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.639 7.396 1.575 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -13.258 7.758 -0.054 1.00 0.00 H new ATOM 533 N ALA A 39 -10.816 3.094 0.421 1.00 0.00 N ATOM 534 CA ALA A 39 -10.066 1.960 -0.093 1.00 0.00 C ATOM 535 C ALA A 39 -9.832 0.954 1.037 1.00 0.00 C ATOM 536 O ALA A 39 -9.997 -0.250 0.845 1.00 0.00 O ATOM 537 CB ALA A 39 -8.758 2.452 -0.716 1.00 0.00 C ATOM 0 H ALA A 39 -10.345 3.994 0.330 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.628 1.451 -0.876 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.196 1.601 -1.101 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.980 3.140 -1.532 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.165 2.966 0.041 1.00 0.00 H new ATOM 543 N LEU A 40 -9.452 1.486 2.190 1.00 0.00 N ATOM 544 CA LEU A 40 -9.194 0.650 3.350 1.00 0.00 C ATOM 545 C LEU A 40 -10.523 0.148 3.917 1.00 0.00 C ATOM 546 O LEU A 40 -10.613 -0.985 4.388 1.00 0.00 O ATOM 547 CB LEU A 40 -8.334 1.400 4.369 1.00 0.00 C ATOM 548 CG LEU A 40 -6.890 1.682 3.950 1.00 0.00 C ATOM 549 CD1 LEU A 40 -6.153 2.484 5.025 1.00 0.00 C ATOM 550 CD2 LEU A 40 -6.157 0.386 3.598 1.00 0.00 C ATOM 0 H LEU A 40 -9.317 2.485 2.345 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.616 -0.230 3.066 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.818 2.350 4.594 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.317 0.824 5.294 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.910 2.295 3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.129 2.671 4.702 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.663 3.435 5.183 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.142 1.919 5.957 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.133 0.616 3.304 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.146 -0.273 4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.669 -0.109 2.773 1.00 0.00 H new ATOM 562 N GLN A 41 -11.522 1.016 3.854 1.00 0.00 N ATOM 563 CA GLN A 41 -12.843 0.674 4.356 1.00 0.00 C ATOM 564 C GLN A 41 -13.471 -0.422 3.494 1.00 0.00 C ATOM 565 O GLN A 41 -14.266 -1.223 3.984 1.00 0.00 O ATOM 566 CB GLN A 41 -13.743 1.910 4.414 1.00 0.00 C ATOM 567 CG GLN A 41 -13.695 2.559 5.799 1.00 0.00 C ATOM 568 CD GLN A 41 -14.427 3.902 5.800 1.00 0.00 C ATOM 569 OE1 GLN A 41 -15.064 4.293 4.836 1.00 0.00 O ATOM 570 NE2 GLN A 41 -14.302 4.585 6.935 1.00 0.00 N ATOM 0 H GLN A 41 -11.444 1.955 3.463 1.00 0.00 H new ATOM 0 HA GLN A 41 -12.738 0.293 5.372 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -13.426 2.630 3.660 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.769 1.629 4.176 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -14.149 1.893 6.533 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -12.658 2.706 6.100 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -13.754 4.200 7.704 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -14.754 5.494 7.036 1.00 0.00 H new ATOM 579 N ASN A 42 -13.092 -0.423 2.224 1.00 0.00 N ATOM 580 CA ASN A 42 -13.608 -1.408 1.289 1.00 0.00 C ATOM 581 C ASN A 42 -12.806 -2.703 1.425 1.00 0.00 C ATOM 582 O ASN A 42 -13.364 -3.755 1.735 1.00 0.00 O ATOM 583 CB ASN A 42 -13.476 -0.919 -0.154 1.00 0.00 C ATOM 584 CG ASN A 42 -14.829 -0.950 -0.869 1.00 0.00 C ATOM 585 OD1 ASN A 42 -15.207 -1.926 -1.495 1.00 0.00 O ATOM 586 ND2 ASN A 42 -15.534 0.171 -0.741 1.00 0.00 N ATOM 0 H ASN A 42 -12.433 0.243 1.821 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.661 -1.573 1.519 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.079 0.096 -0.163 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -12.763 -1.545 -0.690 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -16.451 0.250 -1.182 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -15.158 0.951 -0.202 1.00 0.00 H new ATOM 593 N ASN A 43 -11.508 -2.586 1.186 1.00 0.00 N ATOM 594 CA ASN A 43 -10.622 -3.734 1.278 1.00 0.00 C ATOM 595 C ASN A 43 -10.980 -4.550 2.522 1.00 0.00 C ATOM 596 O ASN A 43 -10.819 -5.769 2.536 1.00 0.00 O ATOM 597 CB ASN A 43 -9.162 -3.296 1.403 1.00 0.00 C ATOM 598 CG ASN A 43 -8.724 -2.491 0.177 1.00 0.00 C ATOM 599 OD1 ASN A 43 -7.869 -1.511 0.451 1.00 0.00 O flip ATOM 600 ND2 ASN A 43 -9.136 -2.744 -0.943 1.00 0.00 N flip ATOM 0 H ASN A 43 -11.048 -1.713 0.928 1.00 0.00 H new ATOM 0 HA ASN A 43 -10.743 -4.327 0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.035 -2.693 2.302 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.524 -4.173 1.514 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.792 -3.512 -1.084 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.824 -2.188 -1.739 1.00 0.00 H new ATOM 607 N ARG A 44 -11.457 -3.844 3.536 1.00 0.00 N ATOM 608 CA ARG A 44 -11.838 -4.487 4.782 1.00 0.00 C ATOM 609 C ARG A 44 -12.660 -5.746 4.500 1.00 0.00 C ATOM 610 O ARG A 44 -12.434 -6.789 5.111 1.00 0.00 O ATOM 611 CB ARG A 44 -12.655 -3.540 5.664 1.00 0.00 C ATOM 612 CG ARG A 44 -11.749 -2.767 6.624 1.00 0.00 C ATOM 613 CD ARG A 44 -11.907 -3.278 8.058 1.00 0.00 C ATOM 614 NE ARG A 44 -10.622 -3.828 8.544 1.00 0.00 N ATOM 615 CZ ARG A 44 -10.488 -4.538 9.672 1.00 0.00 C ATOM 616 NH1 ARG A 44 -11.559 -4.790 10.437 1.00 0.00 N ATOM 617 NH2 ARG A 44 -9.283 -4.998 10.035 1.00 0.00 N ATOM 0 H ARG A 44 -11.588 -2.833 3.520 1.00 0.00 H new ATOM 0 HA ARG A 44 -10.923 -4.757 5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -13.208 -2.840 5.038 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -13.391 -4.110 6.232 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -10.710 -2.868 6.310 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -11.992 -1.705 6.584 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -12.234 -2.466 8.708 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -12.679 -4.047 8.096 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.786 -3.656 7.985 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -12.477 -4.441 10.160 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -11.456 -5.331 11.296 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.468 -4.808 9.452 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.181 -5.539 10.894 1.00 0.00 H new ATOM 631 N GLU A 45 -13.596 -5.607 3.573 1.00 0.00 N ATOM 632 CA GLU A 45 -14.453 -6.721 3.202 1.00 0.00 C ATOM 633 C GLU A 45 -13.671 -7.736 2.366 1.00 0.00 C ATOM 634 O GLU A 45 -13.877 -8.942 2.497 1.00 0.00 O ATOM 635 CB GLU A 45 -15.693 -6.232 2.451 1.00 0.00 C ATOM 636 CG GLU A 45 -16.835 -5.923 3.422 1.00 0.00 C ATOM 637 CD GLU A 45 -17.986 -6.917 3.249 1.00 0.00 C ATOM 638 OE1 GLU A 45 -18.855 -6.636 2.396 1.00 0.00 O ATOM 639 OE2 GLU A 45 -17.969 -7.936 3.973 1.00 0.00 O ATOM 0 H GLU A 45 -13.780 -4.740 3.068 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.791 -7.214 4.114 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.447 -5.338 1.877 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -16.013 -6.991 1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -16.466 -5.963 4.447 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -17.197 -4.909 3.253 1.00 0.00 H new ATOM 646 N ASN A 46 -12.791 -7.212 1.526 1.00 0.00 N ATOM 647 CA ASN A 46 -11.978 -8.058 0.670 1.00 0.00 C ATOM 648 C ASN A 46 -10.894 -8.735 1.510 1.00 0.00 C ATOM 649 O ASN A 46 -10.238 -8.086 2.323 1.00 0.00 O ATOM 650 CB ASN A 46 -11.287 -7.236 -0.420 1.00 0.00 C ATOM 651 CG ASN A 46 -12.305 -6.683 -1.419 1.00 0.00 C ATOM 652 OD1 ASN A 46 -13.087 -5.795 -1.121 1.00 0.00 O ATOM 653 ND2 ASN A 46 -12.253 -7.256 -2.618 1.00 0.00 N ATOM 0 H ASN A 46 -12.623 -6.211 1.420 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.632 -8.796 0.206 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.735 -6.414 0.035 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.560 -7.857 -0.943 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -12.892 -6.957 -3.354 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.574 -7.994 -2.801 1.00 0.00 H new ATOM 660 N GLN A 47 -10.739 -10.031 1.285 1.00 0.00 N ATOM 661 CA GLN A 47 -9.746 -10.804 2.011 1.00 0.00 C ATOM 662 C GLN A 47 -8.399 -10.753 1.286 1.00 0.00 C ATOM 663 O GLN A 47 -7.351 -10.652 1.922 1.00 0.00 O ATOM 664 CB GLN A 47 -10.209 -12.249 2.205 1.00 0.00 C ATOM 665 CG GLN A 47 -10.274 -12.609 3.690 1.00 0.00 C ATOM 666 CD GLN A 47 -10.606 -14.091 3.881 1.00 0.00 C ATOM 667 OE1 GLN A 47 -10.626 -14.875 2.946 1.00 0.00 O ATOM 668 NE2 GLN A 47 -10.865 -14.429 5.141 1.00 0.00 N ATOM 0 H GLN A 47 -11.285 -10.566 0.610 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.622 -10.361 2.999 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.191 -12.384 1.751 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.525 -12.926 1.693 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.319 -12.382 4.165 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.029 -11.997 4.184 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.831 -13.722 5.876 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.098 -15.395 5.372 1.00 0.00 H new ATOM 677 N ALA A 48 -8.472 -10.823 -0.035 1.00 0.00 N ATOM 678 CA ALA A 48 -7.271 -10.786 -0.853 1.00 0.00 C ATOM 679 C ALA A 48 -6.326 -9.710 -0.316 1.00 0.00 C ATOM 680 O ALA A 48 -5.164 -9.988 -0.024 1.00 0.00 O ATOM 681 CB ALA A 48 -7.657 -10.547 -2.315 1.00 0.00 C ATOM 0 H ALA A 48 -9.343 -10.905 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.745 -11.739 -0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.757 -10.519 -2.929 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.305 -11.354 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.185 -9.597 -2.401 1.00 0.00 H new ATOM 687 N PHE A 49 -6.860 -8.502 -0.202 1.00 0.00 N ATOM 688 CA PHE A 49 -6.079 -7.383 0.295 1.00 0.00 C ATOM 689 C PHE A 49 -5.735 -7.568 1.775 1.00 0.00 C ATOM 690 O PHE A 49 -6.181 -6.794 2.621 1.00 0.00 O ATOM 691 CB PHE A 49 -6.942 -6.129 0.137 1.00 0.00 C ATOM 692 CG PHE A 49 -7.156 -5.700 -1.315 1.00 0.00 C ATOM 693 CD1 PHE A 49 -6.145 -5.106 -2.005 1.00 0.00 C ATOM 694 CD2 PHE A 49 -8.357 -5.913 -1.918 1.00 0.00 C ATOM 695 CE1 PHE A 49 -6.344 -4.708 -3.353 1.00 0.00 C ATOM 696 CE2 PHE A 49 -8.555 -5.515 -3.266 1.00 0.00 C ATOM 697 CZ PHE A 49 -7.545 -4.920 -3.955 1.00 0.00 C ATOM 0 H PHE A 49 -7.824 -8.275 -0.445 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.144 -7.306 -0.261 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.913 -6.308 0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.476 -5.309 0.683 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -5.191 -4.937 -1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -9.160 -6.385 -1.371 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.541 -4.237 -3.901 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -9.508 -5.685 -3.745 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.696 -4.616 -4.980 1.00 0.00 H new ATOM 707 N SER A 50 -4.945 -8.597 2.042 1.00 0.00 N ATOM 708 CA SER A 50 -4.537 -8.894 3.404 1.00 0.00 C ATOM 709 C SER A 50 -3.161 -8.285 3.682 1.00 0.00 C ATOM 710 O SER A 50 -2.748 -8.175 4.836 1.00 0.00 O ATOM 711 CB SER A 50 -4.510 -10.403 3.655 1.00 0.00 C ATOM 712 OG SER A 50 -3.299 -10.819 4.281 1.00 0.00 O ATOM 0 H SER A 50 -4.576 -9.236 1.338 1.00 0.00 H new ATOM 0 HA SER A 50 -5.267 -8.454 4.083 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.357 -10.681 4.283 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.628 -10.930 2.708 1.00 0.00 H new ATOM 0 HG SER A 50 -3.322 -11.788 4.426 1.00 0.00 H new ATOM 718 N PHE A 51 -2.489 -7.906 2.605 1.00 0.00 N ATOM 719 CA PHE A 51 -1.168 -7.311 2.719 1.00 0.00 C ATOM 720 C PHE A 51 -1.254 -5.884 3.264 1.00 0.00 C ATOM 721 O PHE A 51 -0.231 -5.248 3.513 1.00 0.00 O ATOM 722 CB PHE A 51 -0.573 -7.270 1.310 1.00 0.00 C ATOM 723 CG PHE A 51 -1.269 -6.285 0.368 1.00 0.00 C ATOM 724 CD1 PHE A 51 -0.911 -4.973 0.371 1.00 0.00 C ATOM 725 CD2 PHE A 51 -2.247 -6.722 -0.470 1.00 0.00 C ATOM 726 CE1 PHE A 51 -1.557 -4.059 -0.503 1.00 0.00 C ATOM 727 CE2 PHE A 51 -2.893 -5.808 -1.344 1.00 0.00 C ATOM 728 CZ PHE A 51 -2.534 -4.496 -1.342 1.00 0.00 C ATOM 0 H PHE A 51 -2.834 -7.999 1.650 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.554 -7.897 3.404 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.482 -7.006 1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -0.623 -8.269 0.876 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.136 -4.626 1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.532 -7.764 -0.471 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.272 -3.017 -0.501 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.669 -6.155 -2.010 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.025 -3.801 -2.007 1.00 0.00 H new ATOM 738 N LEU A 52 -2.485 -5.423 3.434 1.00 0.00 N ATOM 739 CA LEU A 52 -2.718 -4.083 3.946 1.00 0.00 C ATOM 740 C LEU A 52 -2.918 -4.148 5.461 1.00 0.00 C ATOM 741 O LEU A 52 -2.851 -3.127 6.144 1.00 0.00 O ATOM 742 CB LEU A 52 -3.877 -3.419 3.200 1.00 0.00 C ATOM 743 CG LEU A 52 -3.630 -3.098 1.724 1.00 0.00 C ATOM 744 CD1 LEU A 52 -4.950 -2.972 0.962 1.00 0.00 C ATOM 745 CD2 LEU A 52 -2.759 -1.850 1.573 1.00 0.00 C ATOM 0 H LEU A 52 -3.331 -5.953 3.226 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.849 -3.450 3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.748 -4.071 3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.131 -2.493 3.715 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.081 -3.929 1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.746 -2.744 -0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.499 -3.911 1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -5.547 -2.171 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.599 -1.644 0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.259 -0.999 2.037 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -1.798 -2.016 2.060 1.00 0.00 H new ATOM 757 N TYR A 53 -3.160 -5.358 5.942 1.00 0.00 N ATOM 758 CA TYR A 53 -3.370 -5.570 7.364 1.00 0.00 C ATOM 759 C TYR A 53 -2.214 -6.361 7.978 1.00 0.00 C ATOM 760 O TYR A 53 -2.435 -7.323 8.712 1.00 0.00 O ATOM 761 CB TYR A 53 -4.655 -6.393 7.483 1.00 0.00 C ATOM 762 CG TYR A 53 -5.747 -5.988 6.491 1.00 0.00 C ATOM 763 CD1 TYR A 53 -5.988 -4.653 6.237 1.00 0.00 C ATOM 764 CD2 TYR A 53 -6.490 -6.958 5.849 1.00 0.00 C ATOM 765 CE1 TYR A 53 -7.016 -4.272 5.303 1.00 0.00 C ATOM 766 CE2 TYR A 53 -7.518 -6.577 4.915 1.00 0.00 C ATOM 767 CZ TYR A 53 -7.730 -5.253 4.688 1.00 0.00 C ATOM 768 OH TYR A 53 -8.701 -4.893 3.806 1.00 0.00 O ATOM 0 H TYR A 53 -3.215 -6.202 5.372 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.434 -4.616 7.888 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.415 -7.446 7.334 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -5.044 -6.295 8.496 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -5.406 -3.894 6.739 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.301 -8.003 6.047 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -7.215 -3.231 5.096 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -8.107 -7.326 4.406 1.00 0.00 H new ATOM 0 HH TYR A 53 -9.232 -5.681 3.565 1.00 0.00 H new ATOM 778 N ASP A 54 -1.004 -5.926 7.656 1.00 0.00 N ATOM 779 CA ASP A 54 0.188 -6.582 8.166 1.00 0.00 C ATOM 780 C ASP A 54 1.427 -5.930 7.549 1.00 0.00 C ATOM 781 O ASP A 54 1.784 -6.223 6.409 1.00 0.00 O ATOM 782 CB ASP A 54 0.201 -8.067 7.796 1.00 0.00 C ATOM 783 CG ASP A 54 -0.552 -8.420 6.512 1.00 0.00 C ATOM 784 OD1 ASP A 54 -0.507 -7.587 5.581 1.00 0.00 O ATOM 785 OD2 ASP A 54 -1.155 -9.514 6.490 1.00 0.00 O ATOM 0 H ASP A 54 -0.824 -5.127 7.048 1.00 0.00 H new ATOM 0 HA ASP A 54 0.190 -6.481 9.251 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.237 -8.391 7.693 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.230 -8.635 8.620 1.00 0.00 H new ATOM 790 N PRO A 55 2.064 -5.035 8.350 1.00 0.00 N ATOM 791 CA PRO A 55 3.256 -4.339 7.895 1.00 0.00 C ATOM 792 C PRO A 55 4.472 -5.268 7.907 1.00 0.00 C ATOM 793 O PRO A 55 5.379 -5.119 7.090 1.00 0.00 O ATOM 794 CB PRO A 55 3.404 -3.155 8.836 1.00 0.00 C ATOM 795 CG PRO A 55 2.567 -3.489 10.060 1.00 0.00 C ATOM 796 CD PRO A 55 1.669 -4.663 9.706 1.00 0.00 C ATOM 0 HA PRO A 55 3.177 -4.002 6.862 1.00 0.00 H new ATOM 0 HB2 PRO A 55 4.448 -3.000 9.107 1.00 0.00 H new ATOM 0 HB3 PRO A 55 3.057 -2.236 8.365 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.209 -3.741 10.904 1.00 0.00 H new ATOM 0 HG3 PRO A 55 1.969 -2.628 10.360 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.808 -5.492 10.400 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.616 -4.384 9.749 1.00 0.00 H new ATOM 804 N ASN A 56 4.450 -6.206 8.842 1.00 0.00 N ATOM 805 CA ASN A 56 5.539 -7.159 8.972 1.00 0.00 C ATOM 806 C ASN A 56 5.752 -7.869 7.633 1.00 0.00 C ATOM 807 O ASN A 56 6.883 -7.993 7.165 1.00 0.00 O ATOM 808 CB ASN A 56 5.219 -8.223 10.024 1.00 0.00 C ATOM 809 CG ASN A 56 5.739 -7.805 11.401 1.00 0.00 C ATOM 810 OD1 ASN A 56 5.893 -6.634 11.706 1.00 0.00 O ATOM 811 ND2 ASN A 56 5.999 -8.826 12.213 1.00 0.00 N ATOM 0 H ASN A 56 3.695 -6.327 9.517 1.00 0.00 H new ATOM 0 HA ASN A 56 6.432 -6.611 9.273 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.142 -8.381 10.071 1.00 0.00 H new ATOM 0 HB3 ASN A 56 5.668 -9.173 9.734 1.00 0.00 H new ATOM 0 HD21 ASN A 56 6.350 -8.652 13.155 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.848 -9.783 11.894 1.00 0.00 H new ATOM 818 N SER A 57 4.647 -8.315 7.054 1.00 0.00 N ATOM 819 CA SER A 57 4.699 -9.009 5.778 1.00 0.00 C ATOM 820 C SER A 57 5.388 -8.130 4.732 1.00 0.00 C ATOM 821 O SER A 57 5.530 -6.924 4.926 1.00 0.00 O ATOM 822 CB SER A 57 3.296 -9.396 5.304 1.00 0.00 C ATOM 823 OG SER A 57 3.093 -10.806 5.334 1.00 0.00 O ATOM 0 H SER A 57 3.711 -8.209 7.445 1.00 0.00 H new ATOM 0 HA SER A 57 5.275 -9.925 5.910 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.553 -8.909 5.935 1.00 0.00 H new ATOM 0 HB3 SER A 57 3.142 -9.029 4.289 1.00 0.00 H new ATOM 0 HG SER A 57 2.186 -11.013 5.026 1.00 0.00 H new ATOM 829 N GLN A 58 5.799 -8.769 3.647 1.00 0.00 N ATOM 830 CA GLN A 58 6.470 -8.061 2.570 1.00 0.00 C ATOM 831 C GLN A 58 5.444 -7.402 1.647 1.00 0.00 C ATOM 832 O GLN A 58 5.756 -6.434 0.956 1.00 0.00 O ATOM 833 CB GLN A 58 7.390 -9.000 1.786 1.00 0.00 C ATOM 834 CG GLN A 58 8.506 -9.546 2.680 1.00 0.00 C ATOM 835 CD GLN A 58 8.459 -11.074 2.742 1.00 0.00 C ATOM 836 OE1 GLN A 58 8.252 -11.756 1.752 1.00 0.00 O ATOM 837 NE2 GLN A 58 8.662 -11.572 3.958 1.00 0.00 N ATOM 0 H GLN A 58 5.680 -9.770 3.490 1.00 0.00 H new ATOM 0 HA GLN A 58 7.091 -7.279 3.007 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.809 -9.827 1.377 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.824 -8.467 0.940 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.474 -9.223 2.297 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.407 -9.134 3.684 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.830 -10.945 4.745 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.650 -12.581 4.104 1.00 0.00 H new ATOM 846 N GLY A 59 4.239 -7.954 1.665 1.00 0.00 N ATOM 847 CA GLY A 59 3.164 -7.432 0.838 1.00 0.00 C ATOM 848 C GLY A 59 2.955 -5.937 1.091 1.00 0.00 C ATOM 849 O GLY A 59 2.803 -5.160 0.149 1.00 0.00 O ATOM 0 H GLY A 59 3.984 -8.757 2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.396 -7.598 -0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.242 -7.973 1.050 1.00 0.00 H new ATOM 853 N TYR A 60 2.952 -5.580 2.366 1.00 0.00 N ATOM 854 CA TYR A 60 2.764 -4.193 2.755 1.00 0.00 C ATOM 855 C TYR A 60 4.016 -3.366 2.460 1.00 0.00 C ATOM 856 O TYR A 60 3.957 -2.385 1.720 1.00 0.00 O ATOM 857 CB TYR A 60 2.520 -4.207 4.265 1.00 0.00 C ATOM 858 CG TYR A 60 2.177 -2.837 4.853 1.00 0.00 C ATOM 859 CD1 TYR A 60 0.906 -2.321 4.704 1.00 0.00 C ATOM 860 CD2 TYR A 60 3.139 -2.117 5.533 1.00 0.00 C ATOM 861 CE1 TYR A 60 0.583 -1.031 5.257 1.00 0.00 C ATOM 862 CE2 TYR A 60 2.816 -0.828 6.086 1.00 0.00 C ATOM 863 CZ TYR A 60 1.554 -0.348 5.921 1.00 0.00 C ATOM 864 OH TYR A 60 1.249 0.870 6.444 1.00 0.00 O ATOM 0 H TYR A 60 3.077 -6.228 3.144 1.00 0.00 H new ATOM 0 HA TYR A 60 1.936 -3.749 2.202 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.707 -4.899 4.485 1.00 0.00 H new ATOM 0 HB3 TYR A 60 3.410 -4.592 4.763 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.153 -2.885 4.173 1.00 0.00 H new ATOM 0 HD2 TYR A 60 4.134 -2.521 5.650 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.408 -0.615 5.147 1.00 0.00 H new ATOM 0 HE2 TYR A 60 3.559 -0.255 6.620 1.00 0.00 H new ATOM 0 HH TYR A 60 2.038 1.241 6.891 1.00 0.00 H new ATOM 874 N ARG A 61 5.121 -3.792 3.055 1.00 0.00 N ATOM 875 CA ARG A 61 6.386 -3.102 2.865 1.00 0.00 C ATOM 876 C ARG A 61 6.547 -2.680 1.403 1.00 0.00 C ATOM 877 O ARG A 61 6.800 -1.511 1.116 1.00 0.00 O ATOM 878 CB ARG A 61 7.564 -3.994 3.263 1.00 0.00 C ATOM 879 CG ARG A 61 8.032 -3.682 4.686 1.00 0.00 C ATOM 880 CD ARG A 61 9.349 -4.394 4.999 1.00 0.00 C ATOM 881 NE ARG A 61 9.281 -5.018 6.340 1.00 0.00 N ATOM 882 CZ ARG A 61 10.201 -5.865 6.821 1.00 0.00 C ATOM 883 NH1 ARG A 61 11.263 -6.196 6.075 1.00 0.00 N ATOM 884 NH2 ARG A 61 10.057 -6.383 8.049 1.00 0.00 N ATOM 0 H ARG A 61 5.167 -4.606 3.668 1.00 0.00 H new ATOM 0 HA ARG A 61 6.381 -2.218 3.503 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.271 -5.042 3.194 1.00 0.00 H new ATOM 0 HB3 ARG A 61 8.388 -3.847 2.565 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.160 -2.606 4.803 1.00 0.00 H new ATOM 0 HG3 ARG A 61 7.269 -3.992 5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 61 9.549 -5.155 4.245 1.00 0.00 H new ATOM 0 HD3 ARG A 61 10.174 -3.683 4.961 1.00 0.00 H new ATOM 0 HE ARG A 61 8.484 -4.789 6.934 1.00 0.00 H new ATOM 0 HH11 ARG A 61 11.372 -5.803 5.140 1.00 0.00 H new ATOM 0 HH12 ARG A 61 11.963 -6.841 6.442 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.247 -6.132 8.617 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.757 -7.028 8.416 1.00 0.00 H new ATOM 898 N TYR A 62 6.393 -3.654 0.519 1.00 0.00 N ATOM 899 CA TYR A 62 6.518 -3.398 -0.906 1.00 0.00 C ATOM 900 C TYR A 62 5.464 -2.392 -1.376 1.00 0.00 C ATOM 901 O TYR A 62 5.796 -1.393 -2.012 1.00 0.00 O ATOM 902 CB TYR A 62 6.270 -4.739 -1.599 1.00 0.00 C ATOM 903 CG TYR A 62 5.890 -4.616 -3.076 1.00 0.00 C ATOM 904 CD1 TYR A 62 4.569 -4.433 -3.435 1.00 0.00 C ATOM 905 CD2 TYR A 62 6.866 -4.687 -4.048 1.00 0.00 C ATOM 906 CE1 TYR A 62 4.211 -4.317 -4.825 1.00 0.00 C ATOM 907 CE2 TYR A 62 6.507 -4.570 -5.438 1.00 0.00 C ATOM 908 CZ TYR A 62 5.198 -4.391 -5.758 1.00 0.00 C ATOM 909 OH TYR A 62 4.859 -4.281 -7.071 1.00 0.00 O ATOM 0 H TYR A 62 6.183 -4.622 0.762 1.00 0.00 H new ATOM 0 HA TYR A 62 7.499 -2.983 -1.137 1.00 0.00 H new ATOM 0 HB2 TYR A 62 7.168 -5.351 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 62 5.475 -5.267 -1.073 1.00 0.00 H new ATOM 0 HD1 TYR A 62 3.805 -4.377 -2.674 1.00 0.00 H new ATOM 0 HD2 TYR A 62 7.899 -4.830 -3.767 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.182 -4.174 -5.120 1.00 0.00 H new ATOM 0 HE2 TYR A 62 7.261 -4.623 -6.209 1.00 0.00 H new ATOM 0 HH TYR A 62 4.034 -4.783 -7.239 1.00 0.00 H new ATOM 919 N TYR A 63 4.217 -2.692 -1.046 1.00 0.00 N ATOM 920 CA TYR A 63 3.113 -1.827 -1.427 1.00 0.00 C ATOM 921 C TYR A 63 3.313 -0.411 -0.882 1.00 0.00 C ATOM 922 O TYR A 63 2.836 0.557 -1.471 1.00 0.00 O ATOM 923 CB TYR A 63 1.862 -2.434 -0.788 1.00 0.00 C ATOM 924 CG TYR A 63 0.808 -1.402 -0.381 1.00 0.00 C ATOM 925 CD1 TYR A 63 0.852 -0.830 0.874 1.00 0.00 C ATOM 926 CD2 TYR A 63 -0.186 -1.044 -1.268 1.00 0.00 C ATOM 927 CE1 TYR A 63 -0.140 0.141 1.258 1.00 0.00 C ATOM 928 CE2 TYR A 63 -1.177 -0.073 -0.885 1.00 0.00 C ATOM 929 CZ TYR A 63 -1.105 0.472 0.359 1.00 0.00 C ATOM 930 OH TYR A 63 -2.042 1.389 0.721 1.00 0.00 O ATOM 0 H TYR A 63 3.946 -3.522 -0.519 1.00 0.00 H new ATOM 0 HA TYR A 63 3.037 -1.757 -2.512 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.414 -3.139 -1.489 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.157 -3.004 0.093 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.630 -1.110 1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.221 -1.492 -2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.118 0.596 2.237 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.960 0.216 -1.570 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.653 2.019 1.363 1.00 0.00 H new ATOM 940 N ARG A 64 4.020 -0.336 0.236 1.00 0.00 N ATOM 941 CA ARG A 64 4.289 0.945 0.867 1.00 0.00 C ATOM 942 C ARG A 64 5.246 1.770 0.004 1.00 0.00 C ATOM 943 O ARG A 64 4.988 2.941 -0.270 1.00 0.00 O ATOM 944 CB ARG A 64 4.899 0.757 2.257 1.00 0.00 C ATOM 945 CG ARG A 64 3.822 0.822 3.342 1.00 0.00 C ATOM 946 CD ARG A 64 3.784 2.205 3.994 1.00 0.00 C ATOM 947 NE ARG A 64 5.071 2.483 4.669 1.00 0.00 N ATOM 948 CZ ARG A 64 5.283 3.526 5.483 1.00 0.00 C ATOM 949 NH1 ARG A 64 4.295 4.397 5.727 1.00 0.00 N ATOM 950 NH2 ARG A 64 6.484 3.699 6.052 1.00 0.00 N ATOM 0 H ARG A 64 4.415 -1.142 0.721 1.00 0.00 H new ATOM 0 HA ARG A 64 3.340 1.471 0.968 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.412 -0.203 2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.648 1.528 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.849 0.594 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.018 0.064 4.100 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.588 2.967 3.239 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.968 2.254 4.715 1.00 0.00 H new ATOM 0 HE ARG A 64 5.846 1.840 4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.381 4.266 5.293 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.456 5.191 6.347 1.00 0.00 H new ATOM 0 HH21 ARG A 64 7.237 3.037 5.865 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.645 4.493 6.672 1.00 0.00 H new ATOM 964 N GLN A 65 6.332 1.127 -0.400 1.00 0.00 N ATOM 965 CA GLN A 65 7.328 1.787 -1.226 1.00 0.00 C ATOM 966 C GLN A 65 6.666 2.428 -2.448 1.00 0.00 C ATOM 967 O GLN A 65 6.894 3.601 -2.738 1.00 0.00 O ATOM 968 CB GLN A 65 8.426 0.809 -1.648 1.00 0.00 C ATOM 969 CG GLN A 65 9.800 1.482 -1.624 1.00 0.00 C ATOM 970 CD GLN A 65 10.128 2.009 -0.225 1.00 0.00 C ATOM 971 OE1 GLN A 65 10.374 1.260 0.706 1.00 0.00 O ATOM 972 NE2 GLN A 65 10.119 3.335 -0.130 1.00 0.00 N ATOM 0 H GLN A 65 6.544 0.156 -0.170 1.00 0.00 H new ATOM 0 HA GLN A 65 7.796 2.575 -0.636 1.00 0.00 H new ATOM 0 HB2 GLN A 65 8.427 -0.052 -0.980 1.00 0.00 H new ATOM 0 HB3 GLN A 65 8.218 0.434 -2.650 1.00 0.00 H new ATOM 0 HG2 GLN A 65 10.563 0.769 -1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 65 9.819 2.304 -2.340 1.00 0.00 H new ATOM 0 HE21 GLN A 65 9.905 3.904 -0.949 1.00 0.00 H new ATOM 0 HE22 GLN A 65 10.326 3.784 0.762 1.00 0.00 H new ATOM 981 N LYS A 66 5.859 1.629 -3.130 1.00 0.00 N ATOM 982 CA LYS A 66 5.163 2.103 -4.314 1.00 0.00 C ATOM 983 C LYS A 66 4.332 3.336 -3.952 1.00 0.00 C ATOM 984 O LYS A 66 4.260 4.290 -4.725 1.00 0.00 O ATOM 985 CB LYS A 66 4.345 0.973 -4.943 1.00 0.00 C ATOM 986 CG LYS A 66 5.254 -0.156 -5.431 1.00 0.00 C ATOM 987 CD LYS A 66 6.031 0.267 -6.679 1.00 0.00 C ATOM 988 CE LYS A 66 6.975 -0.846 -7.141 1.00 0.00 C ATOM 989 NZ LYS A 66 8.332 -0.638 -6.588 1.00 0.00 N ATOM 0 H LYS A 66 5.672 0.657 -2.885 1.00 0.00 H new ATOM 0 HA LYS A 66 5.877 2.412 -5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 66 3.635 0.583 -4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.762 1.362 -5.778 1.00 0.00 H new ATOM 0 HG2 LYS A 66 5.951 -0.434 -4.641 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.655 -1.040 -5.653 1.00 0.00 H new ATOM 0 HD2 LYS A 66 5.334 0.513 -7.480 1.00 0.00 H new ATOM 0 HD3 LYS A 66 6.604 1.170 -6.467 1.00 0.00 H new ATOM 0 HE2 LYS A 66 6.590 -1.814 -6.820 1.00 0.00 H new ATOM 0 HE3 LYS A 66 7.019 -0.865 -8.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 8.959 -1.402 -6.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 8.704 0.277 -6.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.288 -0.643 -5.549 1.00 0.00 H new ATOM 1003 N LEU A 67 3.724 3.276 -2.776 1.00 0.00 N ATOM 1004 CA LEU A 67 2.901 4.375 -2.302 1.00 0.00 C ATOM 1005 C LEU A 67 3.729 5.662 -2.299 1.00 0.00 C ATOM 1006 O LEU A 67 3.293 6.686 -2.824 1.00 0.00 O ATOM 1007 CB LEU A 67 2.287 4.037 -0.942 1.00 0.00 C ATOM 1008 CG LEU A 67 0.950 4.710 -0.624 1.00 0.00 C ATOM 1009 CD1 LEU A 67 -0.038 4.541 -1.781 1.00 0.00 C ATOM 1010 CD2 LEU A 67 0.377 4.195 0.698 1.00 0.00 C ATOM 0 H LEU A 67 3.785 2.483 -2.138 1.00 0.00 H new ATOM 0 HA LEU A 67 2.059 4.538 -2.975 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.150 2.957 -0.886 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.002 4.309 -0.165 1.00 0.00 H new ATOM 0 HG LEU A 67 1.126 5.779 -0.504 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.980 5.028 -1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.376 4.994 -2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.214 3.480 -1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.573 4.690 0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.219 3.119 0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 67 1.077 4.409 1.506 1.00 0.00 H new ATOM 1022 N ASP A 68 4.908 5.568 -1.703 1.00 0.00 N ATOM 1023 CA ASP A 68 5.801 6.712 -1.625 1.00 0.00 C ATOM 1024 C ASP A 68 6.391 6.988 -3.009 1.00 0.00 C ATOM 1025 O ASP A 68 6.488 8.140 -3.429 1.00 0.00 O ATOM 1026 CB ASP A 68 6.959 6.443 -0.662 1.00 0.00 C ATOM 1027 CG ASP A 68 7.522 7.682 0.036 1.00 0.00 C ATOM 1028 OD1 ASP A 68 7.633 8.720 -0.653 1.00 0.00 O ATOM 1029 OD2 ASP A 68 7.827 7.565 1.242 1.00 0.00 O ATOM 0 H ASP A 68 5.266 4.717 -1.269 1.00 0.00 H new ATOM 0 HA ASP A 68 5.225 7.565 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.623 5.738 0.098 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.765 5.958 -1.213 1.00 0.00 H new ATOM 1034 N GLU A 69 6.770 5.910 -3.681 1.00 0.00 N ATOM 1035 CA GLU A 69 7.348 6.022 -5.010 1.00 0.00 C ATOM 1036 C GLU A 69 6.454 6.879 -5.908 1.00 0.00 C ATOM 1037 O GLU A 69 6.920 7.840 -6.518 1.00 0.00 O ATOM 1038 CB GLU A 69 7.580 4.640 -5.624 1.00 0.00 C ATOM 1039 CG GLU A 69 9.052 4.444 -5.994 1.00 0.00 C ATOM 1040 CD GLU A 69 9.848 3.902 -4.806 1.00 0.00 C ATOM 1041 OE1 GLU A 69 10.307 4.740 -4.000 1.00 0.00 O ATOM 1042 OE2 GLU A 69 9.980 2.661 -4.729 1.00 0.00 O ATOM 0 H GLU A 69 6.688 4.956 -3.330 1.00 0.00 H new ATOM 0 HA GLU A 69 8.318 6.513 -4.924 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.273 3.868 -4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.959 4.524 -6.513 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.131 3.754 -6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.478 5.393 -6.320 1.00 0.00 H new ATOM 1049 N PHE A 70 5.185 6.500 -5.960 1.00 0.00 N ATOM 1050 CA PHE A 70 4.222 7.221 -6.773 1.00 0.00 C ATOM 1051 C PHE A 70 3.944 8.609 -6.192 1.00 0.00 C ATOM 1052 O PHE A 70 3.899 9.595 -6.926 1.00 0.00 O ATOM 1053 CB PHE A 70 2.926 6.407 -6.759 1.00 0.00 C ATOM 1054 CG PHE A 70 3.106 4.944 -7.170 1.00 0.00 C ATOM 1055 CD1 PHE A 70 4.173 4.578 -7.930 1.00 0.00 C ATOM 1056 CD2 PHE A 70 2.199 4.011 -6.776 1.00 0.00 C ATOM 1057 CE1 PHE A 70 4.340 3.220 -8.311 1.00 0.00 C ATOM 1058 CE2 PHE A 70 2.366 2.653 -7.157 1.00 0.00 C ATOM 1059 CZ PHE A 70 3.433 2.286 -7.917 1.00 0.00 C ATOM 0 H PHE A 70 4.802 5.703 -5.452 1.00 0.00 H new ATOM 0 HA PHE A 70 4.611 7.350 -7.783 1.00 0.00 H new ATOM 0 HB2 PHE A 70 2.498 6.442 -5.757 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.207 6.876 -7.430 1.00 0.00 H new ATOM 0 HD1 PHE A 70 4.893 5.320 -8.244 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.352 4.302 -6.173 1.00 0.00 H new ATOM 0 HE1 PHE A 70 5.187 2.929 -8.914 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.646 1.912 -6.843 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.560 1.254 -8.207 1.00 0.00 H new ATOM 1069 N ARG A 71 3.765 8.641 -4.880 1.00 0.00 N ATOM 1070 CA ARG A 71 3.493 9.892 -4.192 1.00 0.00 C ATOM 1071 C ARG A 71 4.773 10.721 -4.071 1.00 0.00 C ATOM 1072 O ARG A 71 5.262 10.958 -2.968 1.00 0.00 O ATOM 1073 CB ARG A 71 2.924 9.639 -2.794 1.00 0.00 C ATOM 1074 CG ARG A 71 1.433 9.305 -2.862 1.00 0.00 C ATOM 1075 CD ARG A 71 1.073 8.201 -1.864 1.00 0.00 C ATOM 1076 NE ARG A 71 -0.335 8.350 -1.432 1.00 0.00 N ATOM 1077 CZ ARG A 71 -0.803 9.400 -0.745 1.00 0.00 C ATOM 1078 NH1 ARG A 71 0.021 10.401 -0.408 1.00 0.00 N ATOM 1079 NH2 ARG A 71 -2.096 9.450 -0.395 1.00 0.00 N ATOM 0 H ARG A 71 3.803 7.821 -4.275 1.00 0.00 H new ATOM 0 HA ARG A 71 2.756 10.439 -4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 71 3.463 8.818 -2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 71 3.075 10.521 -2.171 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.846 10.199 -2.649 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.173 8.987 -3.872 1.00 0.00 H new ATOM 0 HD2 ARG A 71 1.220 7.223 -2.322 1.00 0.00 H new ATOM 0 HD3 ARG A 71 1.735 8.251 -0.999 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.990 7.606 -1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 71 1.005 10.363 -0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -0.335 11.201 0.115 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.724 8.688 -0.652 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.452 10.250 0.128 1.00 0.00 H new