USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 491 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 GLN :FLIP amide:sc= -4.34! C(o=-14!,f=-12!) USER MOD Set 1.2: A 56 ASN : amide:sc= -8.13! C(o=-12!,f=-16!) USER MOD Set 2.1: A 24 SER OG : rot 180:sc= -0.0281 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0.00125 USER MOD Single : A 10 HIS : no HD1:sc= -0.0519 X(o=-0.052,f=-0.14) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -140:sc= -0.354 USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0715 F(o=-1.9,f=-0.072) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.197 USER MOD Single : A 38 THR OG1 : rot 103:sc= 1.22 USER MOD Single : A 41 ASN :FLIP amide:sc= -1.48 F(o=-2.4,f=-1.5) USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.168 F(o=-0.68,f=-0.17) USER MOD Single : A 49 LYS NZ :NH3+ -154:sc= -0.0989 (180deg=-0.651) USER MOD Single : A 60 THR OG1 : rot 170:sc=-0.00485 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.615 3.664 -0.577 1.00 0.00 N ATOM 111 CA ASP A 8 9.776 2.928 -1.556 1.00 0.00 C ATOM 112 C ASP A 8 8.841 3.867 -2.319 1.00 0.00 C ATOM 113 O ASP A 8 9.147 5.011 -2.586 1.00 0.00 O ATOM 114 CB ASP A 8 8.939 1.898 -0.804 1.00 0.00 C ATOM 115 CG ASP A 8 9.831 1.141 0.182 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.954 0.834 -0.183 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.377 0.884 1.285 1.00 0.00 O ATOM 0 HA ASP A 8 10.435 2.447 -2.279 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.127 2.392 -0.271 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.482 1.201 -1.507 1.00 0.00 H new ATOM 122 N TRP A 9 7.687 3.358 -2.653 1.00 0.00 N ATOM 123 CA TRP A 9 6.670 4.139 -3.401 1.00 0.00 C ATOM 124 C TRP A 9 6.118 5.244 -2.496 1.00 0.00 C ATOM 125 O TRP A 9 5.411 4.977 -1.547 1.00 0.00 O ATOM 126 CB TRP A 9 5.519 3.193 -3.779 1.00 0.00 C ATOM 127 CG TRP A 9 5.981 2.136 -4.750 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.074 1.336 -4.609 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.325 1.699 -5.976 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.160 0.492 -5.702 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.102 0.665 -6.565 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.150 2.110 -6.641 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.722 0.059 -7.771 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.762 1.502 -7.854 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.547 0.476 -8.415 1.00 0.00 C ATOM 0 H TRP A 9 7.402 2.404 -2.430 1.00 0.00 H new ATOM 0 HA TRP A 9 7.116 4.580 -4.293 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.125 2.718 -2.881 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.704 3.766 -4.221 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.763 1.357 -3.778 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.916 -0.177 -5.850 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.543 2.896 -6.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.329 -0.723 -8.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.860 1.824 -8.354 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.245 0.010 -9.341 1.00 0.00 H new ATOM 146 N HIS A 10 6.418 6.484 -2.789 1.00 0.00 N ATOM 147 CA HIS A 10 5.888 7.596 -1.945 1.00 0.00 C ATOM 148 C HIS A 10 4.393 7.370 -1.704 1.00 0.00 C ATOM 149 O HIS A 10 3.764 6.578 -2.379 1.00 0.00 O ATOM 150 CB HIS A 10 6.089 8.933 -2.668 1.00 0.00 C ATOM 151 CG HIS A 10 7.559 9.226 -2.794 1.00 0.00 C ATOM 152 ND1 HIS A 10 8.427 9.135 -1.717 1.00 0.00 N ATOM 153 CD2 HIS A 10 8.326 9.615 -3.862 1.00 0.00 C ATOM 154 CE1 HIS A 10 9.657 9.462 -2.159 1.00 0.00 C ATOM 155 NE2 HIS A 10 9.652 9.763 -3.460 1.00 0.00 N ATOM 0 H HIS A 10 7.004 6.773 -3.572 1.00 0.00 H new ATOM 0 HA HIS A 10 6.419 7.618 -0.993 1.00 0.00 H new ATOM 0 HB2 HIS A 10 5.630 8.896 -3.656 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.595 9.733 -2.117 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.958 9.782 -4.864 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.540 9.479 -1.537 1.00 0.00 H new ATOM 0 HE2 HIS A 10 10.447 10.041 -4.035 1.00 0.00 H new ATOM 163 N ARG A 11 3.813 8.048 -0.755 1.00 0.00 N ATOM 164 CA ARG A 11 2.360 7.850 -0.489 1.00 0.00 C ATOM 165 C ARG A 11 1.571 8.152 -1.767 1.00 0.00 C ATOM 166 O ARG A 11 0.503 7.617 -1.991 1.00 0.00 O ATOM 167 CB ARG A 11 1.912 8.791 0.642 1.00 0.00 C ATOM 168 CG ARG A 11 0.464 8.465 1.092 1.00 0.00 C ATOM 169 CD ARG A 11 -0.536 9.413 0.415 1.00 0.00 C ATOM 170 NE ARG A 11 -1.909 9.125 0.915 1.00 0.00 N ATOM 171 CZ ARG A 11 -2.864 9.996 0.737 1.00 0.00 C ATOM 172 NH1 ARG A 11 -2.614 11.128 0.137 1.00 0.00 N ATOM 173 NH2 ARG A 11 -4.070 9.737 1.164 1.00 0.00 N ATOM 0 H ARG A 11 4.278 8.728 -0.154 1.00 0.00 H new ATOM 0 HA ARG A 11 2.175 6.819 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.591 8.696 1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.968 9.826 0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.223 7.432 0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.384 8.556 2.175 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.271 10.449 0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.498 9.287 -0.667 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.103 8.247 1.397 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.671 11.333 -0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.362 11.808 -0.001 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.265 8.854 1.636 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.817 10.417 1.025 1.00 0.00 H new ATOM 187 N ALA A 12 2.094 9.002 -2.610 1.00 0.00 N ATOM 188 CA ALA A 12 1.383 9.337 -3.878 1.00 0.00 C ATOM 189 C ALA A 12 1.752 8.314 -4.951 1.00 0.00 C ATOM 190 O ALA A 12 0.988 8.051 -5.855 1.00 0.00 O ATOM 191 CB ALA A 12 1.790 10.734 -4.339 1.00 0.00 C ATOM 0 H ALA A 12 2.985 9.480 -2.475 1.00 0.00 H new ATOM 0 HA ALA A 12 0.306 9.314 -3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.270 10.977 -5.265 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.525 11.462 -3.572 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.866 10.762 -4.509 1.00 0.00 H new ATOM 197 N ASP A 13 2.908 7.719 -4.856 1.00 0.00 N ATOM 198 CA ASP A 13 3.292 6.702 -5.871 1.00 0.00 C ATOM 199 C ASP A 13 2.390 5.490 -5.677 1.00 0.00 C ATOM 200 O ASP A 13 2.164 4.710 -6.580 1.00 0.00 O ATOM 201 CB ASP A 13 4.754 6.303 -5.675 1.00 0.00 C ATOM 202 CG ASP A 13 5.661 7.469 -6.073 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.134 8.500 -6.459 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.868 7.312 -5.988 1.00 0.00 O ATOM 0 H ASP A 13 3.598 7.892 -4.125 1.00 0.00 H new ATOM 0 HA ASP A 13 3.178 7.103 -6.878 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.931 6.030 -4.635 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.986 5.426 -6.279 1.00 0.00 H new ATOM 209 N VAL A 14 1.853 5.351 -4.498 1.00 0.00 N ATOM 210 CA VAL A 14 0.944 4.213 -4.208 1.00 0.00 C ATOM 211 C VAL A 14 -0.433 4.503 -4.808 1.00 0.00 C ATOM 212 O VAL A 14 -0.937 3.759 -5.622 1.00 0.00 O ATOM 213 CB VAL A 14 0.817 4.063 -2.688 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.269 3.040 -2.346 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.155 3.598 -2.108 1.00 0.00 C ATOM 0 H VAL A 14 2.008 5.986 -3.715 1.00 0.00 H new ATOM 0 HA VAL A 14 1.341 3.295 -4.641 1.00 0.00 H new ATOM 0 HB VAL A 14 0.544 5.027 -2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.349 2.943 -1.263 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.224 3.374 -2.752 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.008 2.074 -2.779 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.065 3.491 -1.027 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.428 2.638 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.926 4.333 -2.337 1.00 0.00 H new ATOM 225 N ILE A 15 -1.048 5.582 -4.405 1.00 0.00 N ATOM 226 CA ILE A 15 -2.401 5.915 -4.941 1.00 0.00 C ATOM 227 C ILE A 15 -2.294 6.399 -6.390 1.00 0.00 C ATOM 228 O ILE A 15 -3.040 5.978 -7.243 1.00 0.00 O ATOM 229 CB ILE A 15 -3.034 7.007 -4.075 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.102 6.514 -2.622 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.451 7.303 -4.580 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.388 7.677 -1.668 1.00 0.00 C ATOM 0 H ILE A 15 -0.673 6.247 -3.729 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.025 5.021 -4.917 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.435 7.916 -4.130 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.881 5.758 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.160 6.037 -2.350 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.902 8.081 -3.963 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.405 7.642 -5.615 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.055 6.397 -4.521 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.432 7.305 -0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.594 8.419 -1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.342 8.135 -1.929 1.00 0.00 H new ATOM 244 N ALA A 16 -1.384 7.285 -6.684 1.00 0.00 N ATOM 245 CA ALA A 16 -1.269 7.762 -8.091 1.00 0.00 C ATOM 246 C ALA A 16 -1.076 6.557 -9.016 1.00 0.00 C ATOM 247 O ALA A 16 -1.750 6.410 -10.019 1.00 0.00 O ATOM 248 CB ALA A 16 -0.074 8.709 -8.225 1.00 0.00 C ATOM 0 H ALA A 16 -0.724 7.695 -6.023 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.178 8.297 -8.368 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.003 9.053 -9.256 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.213 9.566 -7.566 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.840 8.183 -7.949 1.00 0.00 H new ATOM 254 N GLY A 17 -0.157 5.694 -8.681 1.00 0.00 N ATOM 255 CA GLY A 17 0.104 4.497 -9.528 1.00 0.00 C ATOM 256 C GLY A 17 -1.114 3.569 -9.541 1.00 0.00 C ATOM 257 O GLY A 17 -1.599 3.185 -10.582 1.00 0.00 O ATOM 0 H GLY A 17 0.429 5.768 -7.849 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.341 4.809 -10.545 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.973 3.959 -9.149 1.00 0.00 H new ATOM 261 N LEU A 18 -1.607 3.194 -8.394 1.00 0.00 N ATOM 262 CA LEU A 18 -2.784 2.279 -8.357 1.00 0.00 C ATOM 263 C LEU A 18 -3.986 2.973 -9.006 1.00 0.00 C ATOM 264 O LEU A 18 -4.636 2.435 -9.879 1.00 0.00 O ATOM 265 CB LEU A 18 -3.112 1.951 -6.893 1.00 0.00 C ATOM 266 CG LEU A 18 -2.149 0.877 -6.355 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.127 0.937 -4.828 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.624 -0.523 -6.770 1.00 0.00 C ATOM 0 H LEU A 18 -1.248 3.480 -7.483 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.559 1.361 -8.900 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.037 2.853 -6.286 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.140 1.599 -6.814 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.156 1.066 -6.764 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.446 0.178 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.790 1.923 -4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.130 0.754 -4.442 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.933 -1.271 -6.382 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.620 -0.704 -6.365 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.657 -0.589 -7.858 1.00 0.00 H new ATOM 280 N LYS A 19 -4.279 4.163 -8.578 1.00 0.00 N ATOM 281 CA LYS A 19 -5.433 4.913 -9.148 1.00 0.00 C ATOM 282 C LYS A 19 -5.257 5.070 -10.660 1.00 0.00 C ATOM 283 O LYS A 19 -6.177 5.441 -11.364 1.00 0.00 O ATOM 284 CB LYS A 19 -5.491 6.294 -8.493 1.00 0.00 C ATOM 285 CG LYS A 19 -6.788 7.009 -8.888 1.00 0.00 C ATOM 286 CD LYS A 19 -6.935 8.313 -8.086 1.00 0.00 C ATOM 287 CE LYS A 19 -6.052 9.410 -8.696 1.00 0.00 C ATOM 288 NZ LYS A 19 -6.320 10.704 -8.006 1.00 0.00 N ATOM 0 H LYS A 19 -3.764 4.657 -7.849 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.357 4.368 -8.956 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.437 6.194 -7.409 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.631 6.888 -8.801 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.782 7.228 -9.956 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.643 6.359 -8.701 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.977 8.633 -8.085 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.652 8.144 -7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.000 9.143 -8.595 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.256 9.505 -9.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.722 11.448 -8.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.321 10.959 -8.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.104 10.609 -6.993 1.00 0.00 H new ATOM 302 N LYS A 20 -4.088 4.792 -11.173 1.00 0.00 N ATOM 303 CA LYS A 20 -3.882 4.931 -12.642 1.00 0.00 C ATOM 304 C LYS A 20 -4.878 4.027 -13.354 1.00 0.00 C ATOM 305 O LYS A 20 -5.305 4.295 -14.459 1.00 0.00 O ATOM 306 CB LYS A 20 -2.423 4.586 -13.023 1.00 0.00 C ATOM 307 CG LYS A 20 -2.260 3.082 -13.298 1.00 0.00 C ATOM 308 CD LYS A 20 -0.768 2.721 -13.370 1.00 0.00 C ATOM 309 CE LYS A 20 -0.147 3.303 -14.646 1.00 0.00 C ATOM 310 NZ LYS A 20 1.186 2.677 -14.878 1.00 0.00 N ATOM 0 H LYS A 20 -3.275 4.478 -10.644 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.053 5.963 -12.950 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.131 5.153 -13.907 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.753 4.885 -12.217 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.745 2.505 -12.511 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.752 2.819 -14.235 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.249 3.109 -12.494 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.647 1.638 -13.358 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.801 3.119 -15.498 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.042 4.384 -14.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.609 3.071 -15.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.808 2.874 -14.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.073 1.649 -14.985 1.00 0.00 H new ATOM 324 N ARG A 21 -5.284 2.979 -12.703 1.00 0.00 N ATOM 325 CA ARG A 21 -6.289 2.070 -13.297 1.00 0.00 C ATOM 326 C ARG A 21 -7.636 2.531 -12.767 1.00 0.00 C ATOM 327 O ARG A 21 -8.219 3.478 -13.261 1.00 0.00 O ATOM 328 CB ARG A 21 -6.024 0.635 -12.835 1.00 0.00 C ATOM 329 CG ARG A 21 -4.866 0.030 -13.644 1.00 0.00 C ATOM 330 CD ARG A 21 -4.477 -1.354 -13.079 1.00 0.00 C ATOM 331 NE ARG A 21 -2.988 -1.515 -13.112 1.00 0.00 N ATOM 332 CZ ARG A 21 -2.297 -1.238 -14.187 1.00 0.00 C ATOM 333 NH1 ARG A 21 -2.897 -0.924 -15.301 1.00 0.00 N ATOM 334 NH2 ARG A 21 -0.995 -1.315 -14.154 1.00 0.00 N ATOM 0 H ARG A 21 -4.957 2.712 -11.774 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.253 2.090 -14.386 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.781 0.625 -11.772 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.922 0.031 -12.962 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.157 -0.066 -14.690 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.005 0.697 -13.613 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.840 -1.455 -12.056 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.950 -2.142 -13.664 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.503 -1.848 -12.279 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.916 -0.892 -15.340 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.348 -0.710 -16.133 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.522 -1.590 -13.293 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.450 -1.100 -14.989 1.00 0.00 H new ATOM 348 N LYS A 22 -8.124 1.893 -11.746 1.00 0.00 N ATOM 349 CA LYS A 22 -9.418 2.323 -11.149 1.00 0.00 C ATOM 350 C LYS A 22 -9.464 1.887 -9.683 1.00 0.00 C ATOM 351 O LYS A 22 -10.385 1.214 -9.263 1.00 0.00 O ATOM 352 CB LYS A 22 -10.590 1.695 -11.911 1.00 0.00 C ATOM 353 CG LYS A 22 -10.684 2.300 -13.316 1.00 0.00 C ATOM 354 CD LYS A 22 -12.024 1.915 -13.954 1.00 0.00 C ATOM 355 CE LYS A 22 -12.163 0.386 -14.004 1.00 0.00 C ATOM 356 NZ LYS A 22 -13.088 0.010 -15.111 1.00 0.00 N ATOM 0 H LYS A 22 -7.684 1.090 -11.296 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.500 3.408 -11.215 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.454 0.616 -11.979 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.520 1.866 -11.369 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.594 3.385 -13.262 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.860 1.942 -13.933 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.846 2.344 -13.381 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.088 2.327 -14.961 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.187 -0.074 -14.158 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.545 0.013 -13.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.184 -1.025 -15.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.021 0.438 -14.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.705 0.354 -16.015 1.00 0.00 H new ATOM 370 N LEU A 23 -8.474 2.253 -8.901 1.00 0.00 N ATOM 371 CA LEU A 23 -8.454 1.846 -7.456 1.00 0.00 C ATOM 372 C LEU A 23 -8.296 3.078 -6.562 1.00 0.00 C ATOM 373 O LEU A 23 -7.668 4.053 -6.923 1.00 0.00 O ATOM 374 CB LEU A 23 -7.262 0.922 -7.191 1.00 0.00 C ATOM 375 CG LEU A 23 -7.226 -0.241 -8.189 1.00 0.00 C ATOM 376 CD1 LEU A 23 -5.900 -0.982 -8.022 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.377 -1.212 -7.913 1.00 0.00 C ATOM 0 H LEU A 23 -7.678 2.816 -9.201 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.391 1.336 -7.234 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.335 1.492 -7.260 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.321 0.531 -6.175 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.326 0.147 -9.203 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.857 -1.814 -8.725 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.074 -0.298 -8.218 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.822 -1.363 -7.004 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.340 -2.033 -8.629 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.285 -1.608 -6.902 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.327 -0.687 -8.012 1.00 0.00 H new ATOM 389 N SER A 24 -8.852 3.022 -5.383 1.00 0.00 N ATOM 390 CA SER A 24 -8.733 4.160 -4.428 1.00 0.00 C ATOM 391 C SER A 24 -8.794 3.607 -3.003 1.00 0.00 C ATOM 392 O SER A 24 -9.715 2.898 -2.652 1.00 0.00 O ATOM 393 CB SER A 24 -9.888 5.137 -4.652 1.00 0.00 C ATOM 394 OG SER A 24 -11.117 4.426 -4.609 1.00 0.00 O ATOM 0 H SER A 24 -9.390 2.227 -5.037 1.00 0.00 H new ATOM 0 HA SER A 24 -7.790 4.684 -4.583 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.877 5.914 -3.887 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.776 5.636 -5.615 1.00 0.00 H new ATOM 0 HG SER A 24 -11.860 5.049 -4.750 1.00 0.00 H new ATOM 400 N LEU A 25 -7.825 3.905 -2.175 1.00 0.00 N ATOM 401 CA LEU A 25 -7.861 3.366 -0.781 1.00 0.00 C ATOM 402 C LEU A 25 -9.256 3.587 -0.177 1.00 0.00 C ATOM 403 O LEU A 25 -9.616 2.994 0.820 1.00 0.00 O ATOM 404 CB LEU A 25 -6.813 4.074 0.085 1.00 0.00 C ATOM 405 CG LEU A 25 -5.412 3.888 -0.521 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.463 4.942 0.054 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.868 2.492 -0.185 1.00 0.00 C ATOM 0 H LEU A 25 -7.020 4.490 -2.399 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.640 2.299 -0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.048 5.136 0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.836 3.672 1.098 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.481 3.997 -1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.470 4.810 -0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.834 5.937 -0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.408 4.830 1.137 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.876 2.374 -0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.806 2.376 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.536 1.733 -0.593 1.00 0.00 H new ATOM 419 N SER A 26 -10.050 4.433 -0.772 1.00 0.00 N ATOM 420 CA SER A 26 -11.417 4.674 -0.228 1.00 0.00 C ATOM 421 C SER A 26 -12.362 3.585 -0.741 1.00 0.00 C ATOM 422 O SER A 26 -13.262 3.152 -0.048 1.00 0.00 O ATOM 423 CB SER A 26 -11.918 6.044 -0.688 1.00 0.00 C ATOM 424 OG SER A 26 -11.804 6.135 -2.102 1.00 0.00 O ATOM 0 H SER A 26 -9.813 4.967 -1.608 1.00 0.00 H new ATOM 0 HA SER A 26 -11.386 4.650 0.861 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.956 6.185 -0.385 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.337 6.835 -0.213 1.00 0.00 H new ATOM 0 HG SER A 26 -12.126 7.011 -2.400 1.00 0.00 H new ATOM 430 N ALA A 27 -12.164 3.141 -1.949 1.00 0.00 N ATOM 431 CA ALA A 27 -13.048 2.081 -2.511 1.00 0.00 C ATOM 432 C ALA A 27 -12.603 0.710 -1.994 1.00 0.00 C ATOM 433 O ALA A 27 -13.410 -0.095 -1.577 1.00 0.00 O ATOM 434 CB ALA A 27 -12.961 2.107 -4.037 1.00 0.00 C ATOM 0 H ALA A 27 -11.427 3.466 -2.574 1.00 0.00 H new ATOM 0 HA ALA A 27 -14.077 2.264 -2.201 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.607 1.333 -4.451 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.283 3.082 -4.403 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.932 1.925 -4.346 1.00 0.00 H new ATOM 440 N LEU A 28 -11.327 0.440 -2.009 1.00 0.00 N ATOM 441 CA LEU A 28 -10.836 -0.881 -1.519 1.00 0.00 C ATOM 442 C LEU A 28 -11.160 -1.018 -0.032 1.00 0.00 C ATOM 443 O LEU A 28 -11.386 -2.103 0.467 1.00 0.00 O ATOM 444 CB LEU A 28 -9.319 -0.967 -1.713 1.00 0.00 C ATOM 445 CG LEU A 28 -9.003 -1.269 -3.179 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.654 -0.212 -4.077 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.486 -1.257 -3.387 1.00 0.00 C ATOM 0 H LEU A 28 -10.602 1.077 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.322 -1.680 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.851 -0.029 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.904 -1.746 -1.074 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.397 -2.252 -3.438 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.426 -0.431 -5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.734 -0.225 -3.931 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.265 0.773 -3.820 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.260 -1.472 -4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.091 -0.276 -3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.026 -2.015 -2.753 1.00 0.00 H new ATOM 459 N SER A 29 -11.180 0.071 0.675 1.00 0.00 N ATOM 460 CA SER A 29 -11.476 0.010 2.134 1.00 0.00 C ATOM 461 C SER A 29 -12.921 -0.462 2.354 1.00 0.00 C ATOM 462 O SER A 29 -13.170 -1.406 3.077 1.00 0.00 O ATOM 463 CB SER A 29 -11.302 1.404 2.742 1.00 0.00 C ATOM 464 OG SER A 29 -12.185 1.550 3.847 1.00 0.00 O ATOM 0 H SER A 29 -11.004 1.006 0.307 1.00 0.00 H new ATOM 0 HA SER A 29 -10.792 -0.691 2.612 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.271 1.546 3.065 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.509 2.168 1.993 1.00 0.00 H new ATOM 0 HG SER A 29 -12.567 2.452 3.843 1.00 0.00 H new ATOM 470 N ARG A 30 -13.876 0.200 1.756 1.00 0.00 N ATOM 471 CA ARG A 30 -15.300 -0.206 1.951 1.00 0.00 C ATOM 472 C ARG A 30 -15.575 -1.559 1.284 1.00 0.00 C ATOM 473 O ARG A 30 -16.549 -2.219 1.587 1.00 0.00 O ATOM 474 CB ARG A 30 -16.225 0.860 1.355 1.00 0.00 C ATOM 475 CG ARG A 30 -15.932 1.020 -0.137 1.00 0.00 C ATOM 476 CD ARG A 30 -16.763 2.176 -0.702 1.00 0.00 C ATOM 477 NE ARG A 30 -18.210 1.820 -0.652 1.00 0.00 N ATOM 478 CZ ARG A 30 -19.115 2.746 -0.812 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.755 3.983 -1.026 1.00 0.00 N ATOM 480 NH2 ARG A 30 -20.381 2.436 -0.760 1.00 0.00 N ATOM 0 H ARG A 30 -13.733 1.002 1.142 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.491 -0.301 3.020 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.267 0.575 1.502 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.079 1.810 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.870 1.213 -0.291 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -16.168 0.096 -0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -16.581 3.084 -0.127 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.464 2.384 -1.729 1.00 0.00 H new ATOM 0 HE ARG A 30 -18.492 0.853 -0.493 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.765 4.226 -1.068 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.464 4.706 -1.151 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -20.663 1.470 -0.594 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -21.089 3.160 -0.885 1.00 0.00 H new ATOM 494 N GLN A 31 -14.737 -1.980 0.376 1.00 0.00 N ATOM 495 CA GLN A 31 -14.974 -3.289 -0.303 1.00 0.00 C ATOM 496 C GLN A 31 -14.825 -4.434 0.708 1.00 0.00 C ATOM 497 O GLN A 31 -15.540 -5.415 0.649 1.00 0.00 O ATOM 498 CB GLN A 31 -13.964 -3.460 -1.453 1.00 0.00 C ATOM 499 CG GLN A 31 -14.523 -2.835 -2.740 1.00 0.00 C ATOM 500 CD GLN A 31 -13.531 -3.041 -3.887 1.00 0.00 C ATOM 501 OE1 GLN A 31 -12.297 -3.366 -3.617 1.00 0.00 O flip ATOM 502 NE2 GLN A 31 -13.884 -2.907 -5.040 1.00 0.00 N flip ATOM 0 H GLN A 31 -13.902 -1.478 0.075 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.985 -3.310 -0.710 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.018 -2.987 -1.190 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.758 -4.518 -1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.482 -3.289 -2.990 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.704 -1.771 -2.590 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.849 -2.653 -5.252 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -13.216 -3.049 -5.798 1.00 0.00 H new ATOM 511 N PHE A 32 -13.907 -4.319 1.638 1.00 0.00 N ATOM 512 CA PHE A 32 -13.717 -5.407 2.654 1.00 0.00 C ATOM 513 C PHE A 32 -14.426 -5.001 3.949 1.00 0.00 C ATOM 514 O PHE A 32 -14.880 -5.835 4.707 1.00 0.00 O ATOM 515 CB PHE A 32 -12.216 -5.611 2.904 1.00 0.00 C ATOM 516 CG PHE A 32 -11.625 -6.358 1.729 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.263 -5.661 0.562 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.462 -7.756 1.796 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.739 -6.363 -0.541 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.933 -8.456 0.694 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.573 -7.759 -0.474 1.00 0.00 C ATOM 0 H PHE A 32 -13.281 -3.520 1.739 1.00 0.00 H new ATOM 0 HA PHE A 32 -14.141 -6.344 2.292 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.720 -4.649 3.028 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -12.059 -6.172 3.826 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.387 -4.589 0.512 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.742 -8.290 2.692 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.464 -5.830 -1.439 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.804 -9.527 0.746 1.00 0.00 H new ATOM 0 HZ PHE A 32 -10.169 -8.296 -1.320 1.00 0.00 H new ATOM 531 N GLY A 33 -14.564 -3.722 4.187 1.00 0.00 N ATOM 532 CA GLY A 33 -15.292 -3.254 5.404 1.00 0.00 C ATOM 533 C GLY A 33 -14.371 -3.110 6.622 1.00 0.00 C ATOM 534 O GLY A 33 -14.834 -3.145 7.745 1.00 0.00 O ATOM 0 H GLY A 33 -14.202 -2.979 3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.764 -2.294 5.194 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.091 -3.957 5.638 1.00 0.00 H new ATOM 538 N TYR A 34 -13.085 -2.926 6.439 1.00 0.00 N ATOM 539 CA TYR A 34 -12.194 -2.758 7.635 1.00 0.00 C ATOM 540 C TYR A 34 -12.110 -1.269 7.981 1.00 0.00 C ATOM 541 O TYR A 34 -11.308 -0.848 8.791 1.00 0.00 O ATOM 542 CB TYR A 34 -10.784 -3.298 7.347 1.00 0.00 C ATOM 543 CG TYR A 34 -10.789 -4.818 7.355 1.00 0.00 C ATOM 544 CD1 TYR A 34 -11.207 -5.532 8.504 1.00 0.00 C ATOM 545 CD2 TYR A 34 -10.383 -5.528 6.205 1.00 0.00 C ATOM 546 CE1 TYR A 34 -11.217 -6.940 8.494 1.00 0.00 C ATOM 547 CE2 TYR A 34 -10.397 -6.935 6.200 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.815 -7.640 7.342 1.00 0.00 C ATOM 549 OH TYR A 34 -10.829 -9.020 7.334 1.00 0.00 O ATOM 0 H TYR A 34 -12.619 -2.885 5.533 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.611 -3.319 8.471 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.438 -2.934 6.379 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.085 -2.926 8.096 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.518 -4.996 9.389 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -10.061 -4.990 5.326 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.534 -7.483 9.372 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -10.086 -7.474 5.317 1.00 0.00 H new ATOM 0 HH TYR A 34 -10.523 -9.345 6.462 1.00 0.00 H new ATOM 559 N ALA A 35 -12.954 -0.480 7.372 1.00 0.00 N ATOM 560 CA ALA A 35 -12.978 0.990 7.633 1.00 0.00 C ATOM 561 C ALA A 35 -11.822 1.668 6.865 1.00 0.00 C ATOM 562 O ALA A 35 -10.778 1.069 6.705 1.00 0.00 O ATOM 563 CB ALA A 35 -12.838 1.254 9.142 1.00 0.00 C ATOM 0 H ALA A 35 -13.642 -0.799 6.690 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.926 1.404 7.291 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.856 2.328 9.327 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.664 0.781 9.672 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -11.894 0.841 9.498 1.00 0.00 H new ATOM 569 N PRO A 36 -12.019 2.900 6.416 1.00 0.00 N ATOM 570 CA PRO A 36 -10.959 3.622 5.686 1.00 0.00 C ATOM 571 C PRO A 36 -9.736 3.789 6.595 1.00 0.00 C ATOM 572 O PRO A 36 -8.624 3.964 6.132 1.00 0.00 O ATOM 573 CB PRO A 36 -11.586 4.992 5.324 1.00 0.00 C ATOM 574 CG PRO A 36 -12.965 5.072 6.037 1.00 0.00 C ATOM 575 CD PRO A 36 -13.275 3.666 6.595 1.00 0.00 C ATOM 0 HA PRO A 36 -10.619 3.096 4.794 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.939 5.808 5.646 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.705 5.087 4.245 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.940 5.808 6.841 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.741 5.388 5.340 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.563 3.712 7.645 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.102 3.201 6.058 1.00 0.00 H new ATOM 583 N THR A 37 -9.935 3.738 7.882 1.00 0.00 N ATOM 584 CA THR A 37 -8.792 3.895 8.818 1.00 0.00 C ATOM 585 C THR A 37 -7.861 2.689 8.701 1.00 0.00 C ATOM 586 O THR A 37 -6.657 2.834 8.610 1.00 0.00 O ATOM 587 CB THR A 37 -9.318 3.997 10.253 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.980 2.787 10.598 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.299 5.166 10.359 1.00 0.00 C ATOM 0 H THR A 37 -10.842 3.594 8.325 1.00 0.00 H new ATOM 0 HA THR A 37 -8.241 4.801 8.566 1.00 0.00 H new ATOM 0 HB THR A 37 -8.485 4.165 10.935 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.316 2.848 11.516 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.672 5.237 11.381 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.791 6.093 10.093 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.135 5.003 9.678 1.00 0.00 H new ATOM 597 N THR A 38 -8.397 1.497 8.700 1.00 0.00 N ATOM 598 CA THR A 38 -7.517 0.300 8.589 1.00 0.00 C ATOM 599 C THR A 38 -6.653 0.411 7.332 1.00 0.00 C ATOM 600 O THR A 38 -5.453 0.586 7.401 1.00 0.00 O ATOM 601 CB THR A 38 -8.381 -0.970 8.507 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.007 -1.189 9.764 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.509 -2.192 8.153 1.00 0.00 C ATOM 0 H THR A 38 -9.396 1.303 8.771 1.00 0.00 H new ATOM 0 HA THR A 38 -6.873 0.245 9.467 1.00 0.00 H new ATOM 0 HB THR A 38 -9.134 -0.838 7.730 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.944 -0.907 9.716 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.135 -3.082 8.099 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.027 -2.028 7.189 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.747 -2.330 8.921 1.00 0.00 H new ATOM 611 N LEU A 39 -7.260 0.292 6.184 1.00 0.00 N ATOM 612 CA LEU A 39 -6.490 0.370 4.910 1.00 0.00 C ATOM 613 C LEU A 39 -5.598 1.616 4.903 1.00 0.00 C ATOM 614 O LEU A 39 -4.421 1.544 4.617 1.00 0.00 O ATOM 615 CB LEU A 39 -7.477 0.424 3.742 1.00 0.00 C ATOM 616 CG LEU A 39 -6.771 0.071 2.425 1.00 0.00 C ATOM 617 CD1 LEU A 39 -6.361 -1.420 2.398 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.730 0.360 1.269 1.00 0.00 C ATOM 0 H LEU A 39 -8.263 0.143 6.073 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.851 -0.508 4.814 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.298 -0.271 3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.913 1.421 3.672 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.866 0.671 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.863 -1.643 1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.681 -1.625 3.225 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.250 -2.044 2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.245 0.115 0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.630 -0.245 1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.000 1.416 1.275 1.00 0.00 H new ATOM 630 N ALA A 40 -6.148 2.763 5.198 1.00 0.00 N ATOM 631 CA ALA A 40 -5.319 4.004 5.195 1.00 0.00 C ATOM 632 C ALA A 40 -4.109 3.821 6.116 1.00 0.00 C ATOM 633 O ALA A 40 -2.977 3.794 5.676 1.00 0.00 O ATOM 634 CB ALA A 40 -6.157 5.185 5.693 1.00 0.00 C ATOM 0 H ALA A 40 -7.130 2.895 5.440 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.977 4.201 4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.549 6.090 5.690 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.017 5.323 5.037 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.503 4.984 6.707 1.00 0.00 H new ATOM 640 N ASN A 41 -4.346 3.712 7.394 1.00 0.00 N ATOM 641 CA ASN A 41 -3.224 3.550 8.366 1.00 0.00 C ATOM 642 C ASN A 41 -2.425 2.274 8.074 1.00 0.00 C ATOM 643 O ASN A 41 -1.434 2.001 8.722 1.00 0.00 O ATOM 644 CB ASN A 41 -3.786 3.480 9.786 1.00 0.00 C ATOM 645 CG ASN A 41 -2.630 3.458 10.789 1.00 0.00 C ATOM 646 OD1 ASN A 41 -1.521 4.086 10.505 1.00 0.00 O flip ATOM 647 ND2 ASN A 41 -2.738 2.865 11.843 1.00 0.00 N flip ATOM 0 H ASN A 41 -5.276 3.728 7.812 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.558 4.407 8.268 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.431 4.338 9.976 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.400 2.587 9.902 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.604 2.374 12.066 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.963 2.858 12.506 1.00 0.00 H new ATOM 654 N ALA A 42 -2.841 1.480 7.126 1.00 0.00 N ATOM 655 CA ALA A 42 -2.082 0.230 6.831 1.00 0.00 C ATOM 656 C ALA A 42 -0.764 0.587 6.144 1.00 0.00 C ATOM 657 O ALA A 42 -0.060 -0.268 5.642 1.00 0.00 O ATOM 658 CB ALA A 42 -2.901 -0.678 5.911 1.00 0.00 C ATOM 0 H ALA A 42 -3.666 1.639 6.547 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.883 -0.294 7.766 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.338 -1.587 5.702 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.841 -0.937 6.398 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.109 -0.157 4.976 1.00 0.00 H new ATOM 664 N LEU A 43 -0.429 1.849 6.109 1.00 0.00 N ATOM 665 CA LEU A 43 0.843 2.268 5.454 1.00 0.00 C ATOM 666 C LEU A 43 1.996 2.171 6.460 1.00 0.00 C ATOM 667 O LEU A 43 3.029 1.593 6.179 1.00 0.00 O ATOM 668 CB LEU A 43 0.715 3.721 4.977 1.00 0.00 C ATOM 669 CG LEU A 43 -0.261 3.811 3.785 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.829 5.230 3.691 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.469 3.483 2.474 1.00 0.00 C ATOM 0 H LEU A 43 -0.982 2.608 6.506 1.00 0.00 H new ATOM 0 HA LEU A 43 1.043 1.615 4.604 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.360 4.349 5.794 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.693 4.102 4.684 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.067 3.094 3.941 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.518 5.291 2.849 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.360 5.471 4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.014 5.939 3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.231 3.550 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.282 4.193 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.875 2.473 2.526 1.00 0.00 H new ATOM 683 N GLU A 44 1.828 2.745 7.628 1.00 0.00 N ATOM 684 CA GLU A 44 2.909 2.709 8.665 1.00 0.00 C ATOM 685 C GLU A 44 2.502 1.796 9.825 1.00 0.00 C ATOM 686 O GLU A 44 3.279 1.544 10.725 1.00 0.00 O ATOM 687 CB GLU A 44 3.137 4.123 9.206 1.00 0.00 C ATOM 688 CG GLU A 44 3.818 4.982 8.138 1.00 0.00 C ATOM 689 CD GLU A 44 5.291 4.589 8.028 1.00 0.00 C ATOM 690 OE1 GLU A 44 5.970 4.620 9.041 1.00 0.00 O ATOM 691 OE2 GLU A 44 5.718 4.267 6.931 1.00 0.00 O ATOM 0 H GLU A 44 0.982 3.241 7.909 1.00 0.00 H new ATOM 0 HA GLU A 44 3.822 2.326 8.209 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.185 4.570 9.493 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.755 4.084 10.103 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.322 4.846 7.177 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.731 6.038 8.396 1.00 0.00 H new ATOM 698 N ARG A 45 1.291 1.313 9.828 1.00 0.00 N ATOM 699 CA ARG A 45 0.855 0.432 10.948 1.00 0.00 C ATOM 700 C ARG A 45 1.456 -0.966 10.780 1.00 0.00 C ATOM 701 O ARG A 45 1.551 -1.485 9.686 1.00 0.00 O ATOM 702 CB ARG A 45 -0.669 0.329 10.959 1.00 0.00 C ATOM 703 CG ARG A 45 -1.115 -0.421 12.223 1.00 0.00 C ATOM 704 CD ARG A 45 -2.659 -0.455 12.316 1.00 0.00 C ATOM 705 NE ARG A 45 -3.099 -0.099 13.705 1.00 0.00 N ATOM 706 CZ ARG A 45 -2.526 -0.625 14.758 1.00 0.00 C ATOM 707 NH1 ARG A 45 -1.621 -1.555 14.626 1.00 0.00 N ATOM 708 NH2 ARG A 45 -2.886 -0.239 15.953 1.00 0.00 N ATOM 0 H ARG A 45 0.589 1.488 9.109 1.00 0.00 H new ATOM 0 HA ARG A 45 1.199 0.861 11.889 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.113 1.324 10.936 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.017 -0.195 10.069 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.723 -1.438 12.207 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.702 0.066 13.107 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.090 0.244 11.599 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.025 -1.447 12.053 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.861 0.567 13.832 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.354 -1.879 13.696 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.180 -1.959 15.453 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.611 0.470 16.063 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.442 -0.646 16.776 1.00 0.00 H new ATOM 722 N HIS A 46 1.846 -1.584 11.862 1.00 0.00 N ATOM 723 CA HIS A 46 2.427 -2.953 11.771 1.00 0.00 C ATOM 724 C HIS A 46 1.326 -3.937 11.363 1.00 0.00 C ATOM 725 O HIS A 46 0.703 -4.568 12.194 1.00 0.00 O ATOM 726 CB HIS A 46 2.999 -3.361 13.133 1.00 0.00 C ATOM 727 CG HIS A 46 4.156 -2.468 13.486 1.00 0.00 C ATOM 728 ND1 HIS A 46 4.309 -1.103 13.448 1.00 0.00 N flip ATOM 729 CD2 HIS A 46 5.362 -2.969 13.951 1.00 0.00 C flip ATOM 730 CE1 HIS A 46 5.585 -0.762 13.884 1.00 0.00 C flip ATOM 731 NE2 HIS A 46 6.179 -1.924 14.173 1.00 0.00 N flip ATOM 0 H HIS A 46 1.787 -1.199 12.805 1.00 0.00 H new ATOM 0 HA HIS A 46 3.225 -2.964 11.029 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.226 -3.290 13.898 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.325 -4.401 13.104 1.00 0.00 H new ATOM 0 HD2 HIS A 46 5.602 -4.010 14.107 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.006 0.229 13.970 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.135 -2.008 14.519 1.00 0.00 H new ATOM 739 N TRP A 47 1.084 -4.076 10.088 1.00 0.00 N ATOM 740 CA TRP A 47 0.027 -5.019 9.616 1.00 0.00 C ATOM 741 C TRP A 47 0.287 -5.326 8.131 1.00 0.00 C ATOM 742 O TRP A 47 -0.420 -4.841 7.271 1.00 0.00 O ATOM 743 CB TRP A 47 -1.357 -4.369 9.781 1.00 0.00 C ATOM 744 CG TRP A 47 -2.424 -5.325 9.337 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.537 -6.616 9.738 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.531 -5.087 8.417 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.628 -7.188 9.111 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.276 -6.291 8.287 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.956 -3.958 7.680 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.404 -6.371 7.456 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.092 -4.035 6.845 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.812 -5.239 6.733 1.00 0.00 C ATOM 0 H TRP A 47 1.575 -3.575 9.348 1.00 0.00 H new ATOM 0 HA TRP A 47 0.052 -5.939 10.199 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.516 -4.090 10.823 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.410 -3.452 9.194 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.881 -7.116 10.435 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.919 -8.157 9.242 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.408 -3.030 7.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -5.954 -7.297 7.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.410 -3.165 6.289 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.679 -5.292 6.091 1.00 0.00 H new ATOM 763 N PRO A 48 1.332 -6.093 7.870 1.00 0.00 N ATOM 764 CA PRO A 48 1.724 -6.444 6.488 1.00 0.00 C ATOM 765 C PRO A 48 0.573 -7.117 5.715 1.00 0.00 C ATOM 766 O PRO A 48 0.593 -7.174 4.500 1.00 0.00 O ATOM 767 CB PRO A 48 2.936 -7.394 6.648 1.00 0.00 C ATOM 768 CG PRO A 48 3.328 -7.398 8.153 1.00 0.00 C ATOM 769 CD PRO A 48 2.212 -6.660 8.923 1.00 0.00 C ATOM 0 HA PRO A 48 1.974 -5.558 5.904 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.682 -8.400 6.315 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.772 -7.057 6.035 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.436 -8.419 8.519 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.288 -6.903 8.301 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.663 -7.342 9.572 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.623 -5.876 9.559 1.00 0.00 H new ATOM 777 N LYS A 49 -0.427 -7.622 6.385 1.00 0.00 N ATOM 778 CA LYS A 49 -1.542 -8.276 5.637 1.00 0.00 C ATOM 779 C LYS A 49 -2.365 -7.203 4.913 1.00 0.00 C ATOM 780 O LYS A 49 -3.074 -7.483 3.970 1.00 0.00 O ATOM 781 CB LYS A 49 -2.441 -9.062 6.607 1.00 0.00 C ATOM 782 CG LYS A 49 -3.277 -10.104 5.832 1.00 0.00 C ATOM 783 CD LYS A 49 -2.497 -11.418 5.696 1.00 0.00 C ATOM 784 CE LYS A 49 -3.272 -12.385 4.800 1.00 0.00 C ATOM 785 NZ LYS A 49 -4.702 -12.416 5.219 1.00 0.00 N ATOM 0 H LYS A 49 -0.522 -7.612 7.401 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.127 -8.970 4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.829 -9.562 7.358 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.102 -8.377 7.138 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.218 -10.284 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.527 -9.718 4.844 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.511 -11.225 5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.341 -11.863 6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.194 -12.073 3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -2.841 -13.384 4.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.122 -13.329 4.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.764 -12.294 6.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.219 -11.647 4.747 1.00 0.00 H new ATOM 799 N GLY A 50 -2.261 -5.971 5.325 1.00 0.00 N ATOM 800 CA GLY A 50 -3.026 -4.899 4.628 1.00 0.00 C ATOM 801 C GLY A 50 -2.321 -4.583 3.312 1.00 0.00 C ATOM 802 O GLY A 50 -2.928 -4.143 2.356 1.00 0.00 O ATOM 0 H GLY A 50 -1.685 -5.661 6.107 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.050 -5.223 4.442 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.083 -4.007 5.252 1.00 0.00 H new ATOM 806 N GLU A 51 -1.037 -4.805 3.261 1.00 0.00 N ATOM 807 CA GLU A 51 -0.277 -4.526 2.014 1.00 0.00 C ATOM 808 C GLU A 51 -0.642 -5.567 0.954 1.00 0.00 C ATOM 809 O GLU A 51 -0.788 -5.252 -0.209 1.00 0.00 O ATOM 810 CB GLU A 51 1.222 -4.596 2.309 1.00 0.00 C ATOM 811 CG GLU A 51 1.526 -3.781 3.565 1.00 0.00 C ATOM 812 CD GLU A 51 3.033 -3.782 3.828 1.00 0.00 C ATOM 813 OE1 GLU A 51 3.633 -4.839 3.716 1.00 0.00 O ATOM 814 OE2 GLU A 51 3.561 -2.727 4.136 1.00 0.00 O ATOM 0 H GLU A 51 -0.480 -5.169 4.034 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.528 -3.531 1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.529 -5.632 2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.790 -4.208 1.463 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.169 -2.758 3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.998 -4.202 4.420 1.00 0.00 H new ATOM 821 N GLN A 52 -0.786 -6.810 1.339 1.00 0.00 N ATOM 822 CA GLN A 52 -1.137 -7.851 0.332 1.00 0.00 C ATOM 823 C GLN A 52 -2.502 -7.511 -0.285 1.00 0.00 C ATOM 824 O GLN A 52 -2.738 -7.753 -1.452 1.00 0.00 O ATOM 825 CB GLN A 52 -1.132 -9.250 0.988 1.00 0.00 C ATOM 826 CG GLN A 52 -2.467 -9.552 1.709 1.00 0.00 C ATOM 827 CD GLN A 52 -3.428 -10.305 0.780 1.00 0.00 C ATOM 828 OE1 GLN A 52 -2.966 -11.241 -0.005 1.00 0.00 O flip ATOM 829 NE2 GLN A 52 -4.614 -10.042 0.775 1.00 0.00 N flip ATOM 0 H GLN A 52 -0.677 -7.144 2.296 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.395 -7.868 -0.466 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.951 -10.008 0.226 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.311 -9.314 1.702 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -2.277 -10.147 2.603 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.927 -8.620 2.038 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.977 -9.311 1.387 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.247 -10.552 0.159 1.00 0.00 H new ATOM 838 N ILE A 53 -3.394 -6.924 0.476 1.00 0.00 N ATOM 839 CA ILE A 53 -4.723 -6.553 -0.097 1.00 0.00 C ATOM 840 C ILE A 53 -4.497 -5.582 -1.262 1.00 0.00 C ATOM 841 O ILE A 53 -4.972 -5.784 -2.365 1.00 0.00 O ATOM 842 CB ILE A 53 -5.578 -5.865 0.979 1.00 0.00 C ATOM 843 CG1 ILE A 53 -5.918 -6.875 2.086 1.00 0.00 C ATOM 844 CG2 ILE A 53 -6.875 -5.342 0.349 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.588 -6.165 3.283 1.00 0.00 C ATOM 0 H ILE A 53 -3.260 -6.688 1.459 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.239 -7.448 -0.445 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.021 -5.031 1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.584 -7.643 1.693 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.010 -7.379 2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.480 -4.854 1.113 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.635 -4.625 -0.436 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.433 -6.175 -0.079 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -6.821 -6.897 4.056 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -5.909 -5.414 3.687 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.507 -5.682 2.952 1.00 0.00 H new ATOM 857 N ILE A 54 -3.774 -4.523 -1.021 1.00 0.00 N ATOM 858 CA ILE A 54 -3.514 -3.527 -2.097 1.00 0.00 C ATOM 859 C ILE A 54 -2.717 -4.176 -3.233 1.00 0.00 C ATOM 860 O ILE A 54 -3.086 -4.088 -4.388 1.00 0.00 O ATOM 861 CB ILE A 54 -2.709 -2.363 -1.509 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.605 -1.573 -0.544 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.229 -1.447 -2.638 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.773 -0.559 0.270 1.00 0.00 C ATOM 0 H ILE A 54 -3.350 -4.304 -0.119 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.462 -3.164 -2.494 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.842 -2.748 -0.972 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.378 -1.048 -1.105 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.113 -2.260 0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.657 -0.620 -2.217 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.598 -2.014 -3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.090 -1.054 -3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.428 -0.011 0.947 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.016 -1.090 0.848 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.286 0.141 -0.409 1.00 0.00 H new ATOM 876 N ALA A 55 -1.623 -4.811 -2.922 1.00 0.00 N ATOM 877 CA ALA A 55 -0.803 -5.443 -3.992 1.00 0.00 C ATOM 878 C ALA A 55 -1.651 -6.462 -4.758 1.00 0.00 C ATOM 879 O ALA A 55 -1.526 -6.609 -5.956 1.00 0.00 O ATOM 880 CB ALA A 55 0.402 -6.143 -3.363 1.00 0.00 C ATOM 0 H ALA A 55 -1.261 -4.920 -1.975 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.455 -4.676 -4.684 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.003 -6.606 -4.146 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.007 -5.413 -2.825 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.056 -6.910 -2.669 1.00 0.00 H new ATOM 886 N ASN A 56 -2.517 -7.162 -4.079 1.00 0.00 N ATOM 887 CA ASN A 56 -3.371 -8.161 -4.779 1.00 0.00 C ATOM 888 C ASN A 56 -4.113 -7.470 -5.922 1.00 0.00 C ATOM 889 O ASN A 56 -4.396 -8.064 -6.944 1.00 0.00 O ATOM 890 CB ASN A 56 -4.385 -8.753 -3.796 1.00 0.00 C ATOM 891 CG ASN A 56 -3.691 -9.758 -2.875 1.00 0.00 C ATOM 892 OD1 ASN A 56 -4.020 -9.849 -1.710 1.00 0.00 O ATOM 893 ND2 ASN A 56 -2.750 -10.528 -3.347 1.00 0.00 N ATOM 0 H ASN A 56 -2.670 -7.086 -3.073 1.00 0.00 H new ATOM 0 HA ASN A 56 -2.747 -8.962 -5.175 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.839 -7.958 -3.205 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.191 -9.243 -4.342 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.292 -11.205 -2.738 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.472 -10.453 -4.326 1.00 0.00 H new ATOM 900 N ALA A 57 -4.439 -6.218 -5.752 1.00 0.00 N ATOM 901 CA ALA A 57 -5.170 -5.486 -6.825 1.00 0.00 C ATOM 902 C ALA A 57 -4.328 -5.470 -8.103 1.00 0.00 C ATOM 903 O ALA A 57 -4.840 -5.603 -9.197 1.00 0.00 O ATOM 904 CB ALA A 57 -5.440 -4.051 -6.365 1.00 0.00 C ATOM 0 H ALA A 57 -4.231 -5.670 -4.917 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.117 -5.986 -7.028 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.975 -3.513 -7.148 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.044 -4.067 -5.458 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.494 -3.550 -6.162 1.00 0.00 H new ATOM 910 N LEU A 58 -3.036 -5.320 -7.976 1.00 0.00 N ATOM 911 CA LEU A 58 -2.160 -5.305 -9.182 1.00 0.00 C ATOM 912 C LEU A 58 -1.725 -6.739 -9.483 1.00 0.00 C ATOM 913 O LEU A 58 -0.851 -6.980 -10.292 1.00 0.00 O ATOM 914 CB LEU A 58 -0.914 -4.461 -8.892 1.00 0.00 C ATOM 915 CG LEU A 58 -1.291 -2.980 -8.717 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.152 -2.253 -7.991 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.521 -2.320 -10.089 1.00 0.00 C ATOM 0 H LEU A 58 -2.549 -5.207 -7.087 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.700 -4.884 -10.030 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.423 -4.826 -7.990 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.199 -4.566 -9.708 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.210 -2.914 -8.134 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.413 -1.202 -7.864 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.006 -2.708 -7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.762 -2.331 -8.579 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.787 -1.272 -9.949 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.609 -2.387 -10.682 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.330 -2.833 -10.609 1.00 0.00 H new ATOM 929 N GLU A 59 -2.328 -7.692 -8.825 1.00 0.00 N ATOM 930 CA GLU A 59 -1.955 -9.116 -9.056 1.00 0.00 C ATOM 931 C GLU A 59 -0.442 -9.285 -8.891 1.00 0.00 C ATOM 932 O GLU A 59 0.154 -10.180 -9.458 1.00 0.00 O ATOM 933 CB GLU A 59 -2.372 -9.536 -10.468 1.00 0.00 C ATOM 934 CG GLU A 59 -3.897 -9.579 -10.553 1.00 0.00 C ATOM 935 CD GLU A 59 -4.320 -10.190 -11.892 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.578 -10.041 -12.849 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.378 -10.795 -11.936 1.00 0.00 O ATOM 0 H GLU A 59 -3.065 -7.545 -8.135 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.468 -9.745 -8.329 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -1.975 -8.833 -11.201 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.955 -10.515 -10.707 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.301 -10.168 -9.729 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.305 -8.573 -10.456 1.00 0.00 H new ATOM 944 N THR A 60 0.181 -8.434 -8.106 1.00 0.00 N ATOM 945 CA THR A 60 1.659 -8.535 -7.882 1.00 0.00 C ATOM 946 C THR A 60 1.932 -8.888 -6.417 1.00 0.00 C ATOM 947 O THR A 60 1.054 -9.337 -5.705 1.00 0.00 O ATOM 948 CB THR A 60 2.327 -7.196 -8.240 1.00 0.00 C ATOM 949 OG1 THR A 60 3.725 -7.397 -8.391 1.00 0.00 O ATOM 950 CG2 THR A 60 2.079 -6.152 -7.143 1.00 0.00 C ATOM 0 H THR A 60 -0.276 -7.670 -7.608 1.00 0.00 H new ATOM 0 HA THR A 60 2.073 -9.318 -8.518 1.00 0.00 H new ATOM 0 HB THR A 60 1.897 -6.829 -9.172 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.132 -6.592 -8.774 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.561 -5.214 -7.418 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.007 -5.990 -7.030 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.493 -6.510 -6.200 1.00 0.00 H new ATOM 958 N LYS A 61 3.147 -8.695 -5.966 1.00 0.00 N ATOM 959 CA LYS A 61 3.504 -9.019 -4.547 1.00 0.00 C ATOM 960 C LYS A 61 3.778 -7.704 -3.785 1.00 0.00 C ATOM 961 O LYS A 61 4.240 -6.754 -4.385 1.00 0.00 O ATOM 962 CB LYS A 61 4.777 -9.872 -4.550 1.00 0.00 C ATOM 963 CG LYS A 61 4.513 -11.199 -5.285 1.00 0.00 C ATOM 964 CD LYS A 61 5.841 -11.811 -5.771 1.00 0.00 C ATOM 965 CE LYS A 61 6.211 -11.244 -7.148 1.00 0.00 C ATOM 966 NZ LYS A 61 7.464 -11.887 -7.630 1.00 0.00 N ATOM 0 H LYS A 61 3.915 -8.323 -6.525 1.00 0.00 H new ATOM 0 HA LYS A 61 2.689 -9.560 -4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.588 -9.330 -5.038 1.00 0.00 H new ATOM 0 HB3 LYS A 61 5.096 -10.070 -3.527 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.004 -11.897 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.851 -11.028 -6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.634 -11.594 -5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.751 -12.896 -5.828 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.402 -11.423 -7.856 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.345 -10.164 -7.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.715 -11.503 -8.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 8.234 -11.694 -6.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.320 -12.914 -7.706 1.00 0.00 H new ATOM 980 N PRO A 62 3.509 -7.664 -2.489 1.00 0.00 N ATOM 981 CA PRO A 62 3.765 -6.440 -1.702 1.00 0.00 C ATOM 982 C PRO A 62 5.265 -6.115 -1.743 1.00 0.00 C ATOM 983 O PRO A 62 5.670 -4.974 -1.638 1.00 0.00 O ATOM 984 CB PRO A 62 3.302 -6.783 -0.266 1.00 0.00 C ATOM 985 CG PRO A 62 2.939 -8.296 -0.247 1.00 0.00 C ATOM 986 CD PRO A 62 2.947 -8.792 -1.710 1.00 0.00 C ATOM 0 HA PRO A 62 3.239 -5.566 -2.086 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.091 -6.568 0.454 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.440 -6.177 0.015 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.658 -8.856 0.352 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.959 -8.450 0.205 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.555 -9.690 -1.820 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.942 -9.044 -2.048 1.00 0.00 H new ATOM 994 N GLU A 63 6.088 -7.119 -1.881 1.00 0.00 N ATOM 995 CA GLU A 63 7.559 -6.884 -1.925 1.00 0.00 C ATOM 996 C GLU A 63 7.900 -5.965 -3.099 1.00 0.00 C ATOM 997 O GLU A 63 9.033 -5.562 -3.275 1.00 0.00 O ATOM 998 CB GLU A 63 8.283 -8.222 -2.097 1.00 0.00 C ATOM 999 CG GLU A 63 7.948 -9.144 -0.920 1.00 0.00 C ATOM 1000 CD GLU A 63 8.476 -8.529 0.375 1.00 0.00 C ATOM 1001 OE1 GLU A 63 9.387 -7.722 0.296 1.00 0.00 O ATOM 1002 OE2 GLU A 63 7.962 -8.876 1.427 1.00 0.00 O ATOM 0 H GLU A 63 5.804 -8.095 -1.965 1.00 0.00 H new ATOM 0 HA GLU A 63 7.877 -6.413 -0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.985 -8.690 -3.035 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.360 -8.060 -2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.870 -9.289 -0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.393 -10.127 -1.076 1.00 0.00 H new ATOM 1009 N VAL A 64 6.932 -5.639 -3.917 1.00 0.00 N ATOM 1010 CA VAL A 64 7.205 -4.756 -5.094 1.00 0.00 C ATOM 1011 C VAL A 64 6.927 -3.295 -4.725 1.00 0.00 C ATOM 1012 O VAL A 64 7.609 -2.395 -5.169 1.00 0.00 O ATOM 1013 CB VAL A 64 6.294 -5.161 -6.255 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.628 -4.315 -7.486 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.509 -6.643 -6.583 1.00 0.00 C ATOM 0 H VAL A 64 5.964 -5.946 -3.822 1.00 0.00 H new ATOM 0 HA VAL A 64 8.249 -4.864 -5.387 1.00 0.00 H new ATOM 0 HB VAL A 64 5.254 -4.998 -5.972 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.979 -4.604 -8.313 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.475 -3.261 -7.255 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.668 -4.477 -7.768 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.860 -6.931 -7.410 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.549 -6.806 -6.865 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.271 -7.248 -5.708 1.00 0.00 H new ATOM 1025 N ILE A 65 5.930 -3.051 -3.914 1.00 0.00 N ATOM 1026 CA ILE A 65 5.609 -1.645 -3.525 1.00 0.00 C ATOM 1027 C ILE A 65 6.442 -1.234 -2.304 1.00 0.00 C ATOM 1028 O ILE A 65 6.616 -0.062 -2.040 1.00 0.00 O ATOM 1029 CB ILE A 65 4.109 -1.534 -3.191 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.260 -1.921 -4.436 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.790 -0.091 -2.765 1.00 0.00 C ATOM 1032 CD1 ILE A 65 2.902 -3.415 -4.390 1.00 0.00 C ATOM 0 H ILE A 65 5.325 -3.763 -3.505 1.00 0.00 H new ATOM 0 HA ILE A 65 5.847 -0.981 -4.356 1.00 0.00 H new ATOM 0 HB ILE A 65 3.866 -2.215 -2.375 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.350 -1.322 -4.465 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.816 -1.701 -5.347 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.729 -0.008 -2.528 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.380 0.168 -1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.034 0.591 -3.579 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.308 -3.674 -5.266 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.816 -4.008 -4.383 1.00 0.00 H new ATOM 0 HD13 ILE A 65 2.327 -3.624 -3.488 1.00 0.00 H new ATOM 1044 N TRP A 66 6.966 -2.182 -1.557 1.00 0.00 N ATOM 1045 CA TRP A 66 7.793 -1.829 -0.351 1.00 0.00 C ATOM 1046 C TRP A 66 9.036 -2.736 -0.256 1.00 0.00 C ATOM 1047 O TRP A 66 9.110 -3.572 0.621 1.00 0.00 O ATOM 1048 CB TRP A 66 6.938 -2.007 0.907 1.00 0.00 C ATOM 1049 CG TRP A 66 5.886 -0.947 0.941 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.095 0.343 1.295 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.470 -1.059 0.614 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.898 1.033 1.201 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.867 0.215 0.787 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.657 -2.135 0.187 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.500 0.419 0.541 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.281 -1.934 -0.060 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.704 -0.660 0.117 1.00 0.00 C ATOM 0 H TRP A 66 6.858 -3.182 -1.729 1.00 0.00 H new ATOM 0 HA TRP A 66 8.125 -0.795 -0.441 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.476 -2.994 0.910 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.563 -1.944 1.798 1.00 0.00 H new ATOM 0 HD1 TRP A 66 7.041 0.765 1.601 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.792 2.025 1.412 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.090 -3.115 0.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 2.063 1.397 0.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.668 -2.761 -0.386 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.651 -0.513 -0.073 1.00 0.00 H new ATOM 1068 N PRO A 67 9.981 -2.547 -1.155 1.00 0.00 N ATOM 1069 CA PRO A 67 11.223 -3.349 -1.167 1.00 0.00 C ATOM 1070 C PRO A 67 12.193 -2.875 -0.064 1.00 0.00 C ATOM 1071 O PRO A 67 12.836 -3.672 0.589 1.00 0.00 O ATOM 1072 CB PRO A 67 11.832 -3.090 -2.566 1.00 0.00 C ATOM 1073 CG PRO A 67 11.082 -1.865 -3.170 1.00 0.00 C ATOM 1074 CD PRO A 67 9.892 -1.544 -2.235 1.00 0.00 C ATOM 0 HA PRO A 67 11.034 -4.406 -0.979 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.901 -2.889 -2.490 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.717 -3.966 -3.205 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.750 -1.007 -3.250 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.729 -2.089 -4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.961 -0.530 -1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.942 -1.616 -2.765 1.00 0.00 H new