USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 494 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 7 GLN : amide:sc=0.000455 K(o=0.0036,f=-1.1) USER MOD Set 1.2: A 31 SER OG : rot -124:sc= 0.00319 USER MOD Single : A 4 THR OG1 : rot -11:sc= 0.383 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot -140:sc= -2.23! USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.171 K(o=-0.17,f=-3.3!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -31:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 6.523 -2.124 -1.358 1.00 0.00 N ATOM 29 CA LEU A 3 5.715 -1.011 -0.890 1.00 0.00 C ATOM 30 C LEU A 3 5.455 -1.171 0.609 1.00 0.00 C ATOM 31 O LEU A 3 5.919 -2.130 1.225 1.00 0.00 O ATOM 32 CB LEU A 3 4.440 -0.886 -1.726 1.00 0.00 C ATOM 33 CG LEU A 3 4.637 -0.548 -3.205 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.637 -1.306 -4.079 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.571 0.963 -3.435 1.00 0.00 C ATOM 0 HA LEU A 3 6.249 -0.070 -1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.892 -1.826 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.810 -0.117 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 3 5.634 -0.875 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.799 -1.047 -5.125 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.776 -2.379 -3.945 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.622 -1.033 -3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.714 1.176 -4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.598 1.337 -3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.354 1.454 -2.857 1.00 0.00 H new ATOM 47 N THR A 4 4.714 -0.217 1.154 1.00 0.00 N ATOM 48 CA THR A 4 4.387 -0.239 2.569 1.00 0.00 C ATOM 49 C THR A 4 3.019 0.403 2.810 1.00 0.00 C ATOM 50 O THR A 4 2.878 1.622 2.725 1.00 0.00 O ATOM 51 CB THR A 4 5.523 0.448 3.328 1.00 0.00 C ATOM 52 OG1 THR A 4 6.639 -0.419 3.142 1.00 0.00 O ATOM 53 CG2 THR A 4 5.300 0.448 4.842 1.00 0.00 C ATOM 0 H THR A 4 4.331 0.576 0.640 1.00 0.00 H new ATOM 0 HA THR A 4 4.301 -1.261 2.939 1.00 0.00 H new ATOM 0 HB THR A 4 5.626 1.475 2.976 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.335 -1.263 2.747 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.135 0.948 5.333 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.375 0.976 5.073 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.231 -0.579 5.200 1.00 0.00 H new ATOM 61 N LEU A 5 2.046 -0.446 3.107 1.00 0.00 N ATOM 62 CA LEU A 5 0.695 0.023 3.361 1.00 0.00 C ATOM 63 C LEU A 5 0.402 -0.068 4.860 1.00 0.00 C ATOM 64 O LEU A 5 0.470 -1.148 5.445 1.00 0.00 O ATOM 65 CB LEU A 5 -0.308 -0.736 2.491 1.00 0.00 C ATOM 66 CG LEU A 5 -1.773 -0.649 2.925 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.491 0.496 2.208 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.485 -1.988 2.722 1.00 0.00 C ATOM 0 H LEU A 5 2.167 -1.456 3.177 1.00 0.00 H new ATOM 0 HA LEU A 5 0.596 1.071 3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.229 -0.362 1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.018 -1.786 2.469 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.800 -0.428 3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.530 0.535 2.535 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.000 1.439 2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.455 0.330 1.131 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.524 -1.899 3.038 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.449 -2.263 1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.990 -2.757 3.315 1.00 0.00 H new ATOM 80 N TYR A 6 0.081 1.080 5.439 1.00 0.00 N ATOM 81 CA TYR A 6 -0.223 1.143 6.858 1.00 0.00 C ATOM 82 C TYR A 6 -1.671 0.729 7.128 1.00 0.00 C ATOM 83 O TYR A 6 -2.575 1.096 6.378 1.00 0.00 O ATOM 84 CB TYR A 6 -0.039 2.607 7.264 1.00 0.00 C ATOM 85 CG TYR A 6 1.423 3.043 7.377 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.144 2.752 8.517 1.00 0.00 C ATOM 87 CD2 TYR A 6 2.021 3.726 6.337 1.00 0.00 C ATOM 88 CE1 TYR A 6 3.520 3.162 8.623 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.397 4.136 6.443 1.00 0.00 C ATOM 90 CZ TYR A 6 4.079 3.834 7.580 1.00 0.00 C ATOM 91 OH TYR A 6 5.379 4.222 7.680 1.00 0.00 O ATOM 0 H TYR A 6 0.025 1.974 4.951 1.00 0.00 H new ATOM 0 HA TYR A 6 0.424 0.469 7.419 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.541 3.242 6.534 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.532 2.772 8.222 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.676 2.217 9.330 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.457 3.953 5.444 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.095 2.941 9.510 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.877 4.672 5.637 1.00 0.00 H new ATOM 0 HH TYR A 6 5.645 4.690 6.861 1.00 0.00 H new ATOM 101 N GLN A 7 -1.847 -0.029 8.200 1.00 0.00 N ATOM 102 CA GLN A 7 -3.169 -0.496 8.578 1.00 0.00 C ATOM 103 C GLN A 7 -3.381 -0.330 10.084 1.00 0.00 C ATOM 104 O GLN A 7 -2.426 -0.119 10.829 1.00 0.00 O ATOM 105 CB GLN A 7 -3.379 -1.951 8.152 1.00 0.00 C ATOM 106 CG GLN A 7 -2.505 -2.896 8.978 1.00 0.00 C ATOM 107 CD GLN A 7 -2.660 -4.342 8.504 1.00 0.00 C ATOM 108 OE1 GLN A 7 -1.751 -4.944 7.956 1.00 0.00 O ATOM 109 NE2 GLN A 7 -3.859 -4.865 8.745 1.00 0.00 N ATOM 0 H GLN A 7 -1.095 -0.331 8.819 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.910 0.111 8.058 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.428 -2.221 8.273 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.141 -2.062 7.094 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.461 -2.594 8.899 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.779 -2.823 10.031 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.576 -4.306 9.208 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.062 -5.825 8.467 1.00 0.00 H new ATOM 118 N ARG A 8 -4.639 -0.432 10.487 1.00 0.00 N ATOM 119 CA ARG A 8 -4.988 -0.296 11.891 1.00 0.00 C ATOM 120 C ARG A 8 -5.729 -1.543 12.378 1.00 0.00 C ATOM 121 O ARG A 8 -6.628 -1.450 13.211 1.00 0.00 O ATOM 122 CB ARG A 8 -5.868 0.934 12.123 1.00 0.00 C ATOM 123 CG ARG A 8 -5.278 1.833 13.211 1.00 0.00 C ATOM 124 CD ARG A 8 -5.184 1.090 14.545 1.00 0.00 C ATOM 125 NE ARG A 8 -5.446 2.023 15.664 1.00 0.00 N ATOM 126 CZ ARG A 8 -6.646 2.553 15.935 1.00 0.00 C ATOM 127 NH1 ARG A 8 -7.702 2.245 15.170 1.00 0.00 N ATOM 128 NH2 ARG A 8 -6.790 3.391 16.971 1.00 0.00 N ATOM 0 H ARG A 8 -5.429 -0.607 9.866 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.061 -0.178 12.452 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.965 1.497 11.194 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.871 0.619 12.411 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.287 2.173 12.909 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.898 2.722 13.329 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.904 0.272 14.567 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.194 0.646 14.655 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.664 2.278 16.267 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.592 1.607 14.382 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.616 2.648 15.376 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.986 3.625 17.553 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.704 3.795 17.177 1.00 0.00 H new ATOM 194 N LEU A 13 -11.330 -0.570 5.934 1.00 0.00 N ATOM 195 CA LEU A 13 -10.776 0.579 5.237 1.00 0.00 C ATOM 196 C LEU A 13 -9.489 0.164 4.522 1.00 0.00 C ATOM 197 O LEU A 13 -9.283 0.507 3.359 1.00 0.00 O ATOM 198 CB LEU A 13 -10.593 1.753 6.201 1.00 0.00 C ATOM 199 CG LEU A 13 -10.618 3.147 5.572 1.00 0.00 C ATOM 200 CD1 LEU A 13 -11.926 3.383 4.814 1.00 0.00 C ATOM 201 CD2 LEU A 13 -10.363 4.228 6.625 1.00 0.00 C ATOM 0 HA LEU A 13 -11.468 0.930 4.471 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.377 1.703 6.956 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.643 1.627 6.719 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.809 3.208 4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.918 4.381 4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.027 2.641 4.022 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.766 3.295 5.503 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.386 5.210 6.152 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.135 4.177 7.393 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.386 4.068 7.081 1.00 0.00 H new ATOM 213 N CYS A 14 -8.656 -0.568 5.247 1.00 0.00 N ATOM 214 CA CYS A 14 -7.395 -1.033 4.696 1.00 0.00 C ATOM 215 C CYS A 14 -7.685 -2.202 3.752 1.00 0.00 C ATOM 216 O CYS A 14 -7.025 -2.352 2.725 1.00 0.00 O ATOM 217 CB CYS A 14 -6.406 -1.422 5.797 1.00 0.00 C ATOM 218 SG CYS A 14 -4.986 -2.321 5.074 1.00 0.00 S ATOM 0 H CYS A 14 -8.830 -0.850 6.212 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.919 -0.226 4.139 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.056 -0.529 6.315 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.903 -2.047 6.539 1.00 0.00 H new ATOM 0 HG CYS A 14 -4.648 -3.301 5.858 1.00 0.00 H new ATOM 224 N ASP A 15 -8.672 -2.998 4.133 1.00 0.00 N ATOM 225 CA ASP A 15 -9.058 -4.148 3.333 1.00 0.00 C ATOM 226 C ASP A 15 -9.311 -3.700 1.892 1.00 0.00 C ATOM 227 O ASP A 15 -8.721 -4.239 0.957 1.00 0.00 O ATOM 228 CB ASP A 15 -10.345 -4.783 3.864 1.00 0.00 C ATOM 229 CG ASP A 15 -10.752 -6.089 3.179 1.00 0.00 C ATOM 230 OD1 ASP A 15 -10.007 -7.077 3.353 1.00 0.00 O ATOM 231 OD2 ASP A 15 -11.800 -6.069 2.497 1.00 0.00 O ATOM 0 H ASP A 15 -9.217 -2.870 4.986 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.250 -4.878 3.381 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.226 -4.972 4.931 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.158 -4.065 3.756 1.00 0.00 H new ATOM 236 N GLN A 16 -10.190 -2.717 1.758 1.00 0.00 N ATOM 237 CA GLN A 16 -10.529 -2.190 0.447 1.00 0.00 C ATOM 238 C GLN A 16 -9.276 -1.653 -0.249 1.00 0.00 C ATOM 239 O GLN A 16 -9.224 -1.588 -1.476 1.00 0.00 O ATOM 240 CB GLN A 16 -11.604 -1.107 0.553 1.00 0.00 C ATOM 241 CG GLN A 16 -13.004 -1.711 0.432 1.00 0.00 C ATOM 242 CD GLN A 16 -13.966 -0.735 -0.248 1.00 0.00 C ATOM 243 OE1 GLN A 16 -13.897 -0.485 -1.441 1.00 0.00 O ATOM 244 NE2 GLN A 16 -14.864 -0.199 0.573 1.00 0.00 N ATOM 0 H GLN A 16 -10.677 -2.272 2.536 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.936 -3.002 -0.156 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.509 -0.588 1.507 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.455 -0.364 -0.231 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -12.956 -2.638 -0.140 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.380 -1.967 1.422 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -14.866 -0.452 1.561 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -15.551 0.465 0.215 1.00 0.00 H new ATOM 253 N ALA A 17 -8.299 -1.282 0.565 1.00 0.00 N ATOM 254 CA ALA A 17 -7.050 -0.753 0.043 1.00 0.00 C ATOM 255 C ALA A 17 -6.241 -1.891 -0.582 1.00 0.00 C ATOM 256 O ALA A 17 -5.726 -1.755 -1.691 1.00 0.00 O ATOM 257 CB ALA A 17 -6.288 -0.043 1.163 1.00 0.00 C ATOM 0 H ALA A 17 -8.347 -1.337 1.582 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.242 -0.017 -0.738 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.351 0.354 0.771 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.893 0.775 1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.075 -0.751 1.964 1.00 0.00 H new ATOM 263 N VAL A 18 -6.154 -2.988 0.156 1.00 0.00 N ATOM 264 CA VAL A 18 -5.416 -4.149 -0.312 1.00 0.00 C ATOM 265 C VAL A 18 -6.041 -4.653 -1.614 1.00 0.00 C ATOM 266 O VAL A 18 -5.334 -5.126 -2.504 1.00 0.00 O ATOM 267 CB VAL A 18 -5.372 -5.217 0.783 1.00 0.00 C ATOM 268 CG1 VAL A 18 -4.750 -6.513 0.259 1.00 0.00 C ATOM 269 CG2 VAL A 18 -4.622 -4.707 2.015 1.00 0.00 C ATOM 0 H VAL A 18 -6.583 -3.097 1.075 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.382 -3.883 -0.529 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.397 -5.435 1.082 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.730 -7.256 1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.343 -6.890 -0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.733 -6.317 -0.080 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.605 -5.485 2.778 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.600 -4.448 1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.126 -3.824 2.408 1.00 0.00 H new ATOM 279 N GLU A 19 -7.358 -4.536 -1.686 1.00 0.00 N ATOM 280 CA GLU A 19 -8.086 -4.975 -2.865 1.00 0.00 C ATOM 281 C GLU A 19 -7.603 -4.213 -4.101 1.00 0.00 C ATOM 282 O GLU A 19 -7.270 -4.819 -5.117 1.00 0.00 O ATOM 283 CB GLU A 19 -9.594 -4.807 -2.672 1.00 0.00 C ATOM 284 CG GLU A 19 -10.340 -6.090 -3.043 1.00 0.00 C ATOM 285 CD GLU A 19 -11.052 -5.941 -4.390 1.00 0.00 C ATOM 286 OE1 GLU A 19 -12.102 -5.264 -4.405 1.00 0.00 O ATOM 287 OE2 GLU A 19 -10.528 -6.508 -5.374 1.00 0.00 O ATOM 0 H GLU A 19 -7.941 -4.143 -0.947 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.888 -6.036 -3.016 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.805 -4.546 -1.635 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.953 -3.982 -3.287 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.638 -6.923 -3.089 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.068 -6.329 -2.267 1.00 0.00 H new ATOM 294 N ALA A 20 -7.580 -2.894 -3.972 1.00 0.00 N ATOM 295 CA ALA A 20 -7.144 -2.043 -5.066 1.00 0.00 C ATOM 296 C ALA A 20 -5.736 -2.458 -5.499 1.00 0.00 C ATOM 297 O ALA A 20 -5.438 -2.501 -6.691 1.00 0.00 O ATOM 298 CB ALA A 20 -7.211 -0.578 -4.630 1.00 0.00 C ATOM 0 H ALA A 20 -7.856 -2.394 -3.127 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.802 -2.158 -5.928 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.884 0.061 -5.450 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.236 -0.325 -4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.560 -0.425 -3.769 1.00 0.00 H new ATOM 304 N LEU A 21 -4.909 -2.754 -4.507 1.00 0.00 N ATOM 305 CA LEU A 21 -3.541 -3.165 -4.771 1.00 0.00 C ATOM 306 C LEU A 21 -3.549 -4.428 -5.633 1.00 0.00 C ATOM 307 O LEU A 21 -2.993 -4.439 -6.730 1.00 0.00 O ATOM 308 CB LEU A 21 -2.766 -3.319 -3.461 1.00 0.00 C ATOM 309 CG LEU A 21 -1.830 -2.166 -3.094 1.00 0.00 C ATOM 310 CD1 LEU A 21 -1.505 -2.177 -1.599 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.566 -2.190 -3.956 1.00 0.00 C ATOM 0 H LEU A 21 -5.160 -2.717 -3.519 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.015 -2.396 -5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.484 -3.450 -2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.177 -4.235 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.345 -1.229 -3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.838 -1.347 -1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.426 -2.075 -1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.019 -3.117 -1.339 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.082 -1.360 -3.675 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.038 -3.131 -3.802 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.840 -2.096 -5.007 1.00 0.00 H new ATOM 323 N ALA A 22 -4.186 -5.463 -5.105 1.00 0.00 N ATOM 324 CA ALA A 22 -4.274 -6.728 -5.813 1.00 0.00 C ATOM 325 C ALA A 22 -4.876 -6.492 -7.200 1.00 0.00 C ATOM 326 O ALA A 22 -4.357 -6.987 -8.198 1.00 0.00 O ATOM 327 CB ALA A 22 -5.092 -7.721 -4.984 1.00 0.00 C ATOM 0 H ALA A 22 -4.646 -5.451 -4.195 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.282 -7.158 -5.953 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.158 -8.671 -5.515 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.607 -7.877 -4.021 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.094 -7.323 -4.825 1.00 0.00 H new ATOM 333 N GLN A 23 -5.963 -5.734 -7.216 1.00 0.00 N ATOM 334 CA GLN A 23 -6.641 -5.425 -8.464 1.00 0.00 C ATOM 335 C GLN A 23 -5.679 -4.735 -9.434 1.00 0.00 C ATOM 336 O GLN A 23 -5.687 -5.021 -10.630 1.00 0.00 O ATOM 337 CB GLN A 23 -7.881 -4.564 -8.216 1.00 0.00 C ATOM 338 CG GLN A 23 -9.056 -5.421 -7.741 1.00 0.00 C ATOM 339 CD GLN A 23 -10.317 -5.122 -8.555 1.00 0.00 C ATOM 340 OE1 GLN A 23 -10.313 -4.336 -9.488 1.00 0.00 O ATOM 341 NE2 GLN A 23 -11.393 -5.793 -8.152 1.00 0.00 N ATOM 0 H GLN A 23 -6.391 -5.325 -6.385 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.973 -6.360 -8.916 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.656 -3.802 -7.469 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.154 -4.041 -9.132 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.801 -6.477 -7.833 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.247 -5.230 -6.685 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.327 -6.436 -7.363 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -12.284 -5.664 -8.632 1.00 0.00 H new ATOM 350 N ALA A 24 -4.875 -3.838 -8.881 1.00 0.00 N ATOM 351 CA ALA A 24 -3.910 -3.105 -9.682 1.00 0.00 C ATOM 352 C ALA A 24 -2.708 -4.005 -9.976 1.00 0.00 C ATOM 353 O ALA A 24 -1.778 -3.598 -10.671 1.00 0.00 O ATOM 354 CB ALA A 24 -3.511 -1.820 -8.953 1.00 0.00 C ATOM 0 H ALA A 24 -4.872 -3.603 -7.889 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.347 -2.816 -10.638 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.787 -1.270 -9.554 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.395 -1.202 -8.795 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.067 -2.071 -7.990 1.00 0.00 H new ATOM 360 N ARG A 25 -2.766 -5.212 -9.432 1.00 0.00 N ATOM 361 CA ARG A 25 -1.694 -6.173 -9.627 1.00 0.00 C ATOM 362 C ARG A 25 -0.342 -5.534 -9.301 1.00 0.00 C ATOM 363 O ARG A 25 0.646 -5.776 -9.993 1.00 0.00 O ATOM 364 CB ARG A 25 -1.672 -6.689 -11.067 1.00 0.00 C ATOM 365 CG ARG A 25 -2.331 -8.066 -11.166 1.00 0.00 C ATOM 366 CD ARG A 25 -1.369 -9.093 -11.766 1.00 0.00 C ATOM 367 NE ARG A 25 -2.087 -9.959 -12.727 1.00 0.00 N ATOM 368 CZ ARG A 25 -1.485 -10.821 -13.558 1.00 0.00 C ATOM 369 NH1 ARG A 25 -0.150 -10.936 -13.551 1.00 0.00 N ATOM 370 NH2 ARG A 25 -2.217 -11.566 -14.396 1.00 0.00 N ATOM 0 H ARG A 25 -3.539 -5.546 -8.856 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.875 -7.012 -8.955 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.192 -5.985 -11.717 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.643 -6.748 -11.420 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.647 -8.394 -10.176 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.228 -8.000 -11.781 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.547 -8.583 -12.268 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.932 -9.700 -10.973 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.105 -9.896 -12.759 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.408 -10.368 -12.913 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.309 -11.592 -14.183 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.233 -11.478 -14.402 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.758 -12.222 -15.028 1.00 0.00 H new ATOM 384 N ALA A 26 -0.342 -4.730 -8.247 1.00 0.00 N ATOM 385 CA ALA A 26 0.872 -4.055 -7.822 1.00 0.00 C ATOM 386 C ALA A 26 2.001 -5.079 -7.691 1.00 0.00 C ATOM 387 O ALA A 26 2.956 -5.058 -8.467 1.00 0.00 O ATOM 388 CB ALA A 26 0.608 -3.308 -6.513 1.00 0.00 C ATOM 0 H ALA A 26 -1.163 -4.531 -7.676 1.00 0.00 H new ATOM 0 HA ALA A 26 1.181 -3.317 -8.563 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.519 -2.801 -6.193 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.182 -2.573 -6.667 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.299 -4.017 -5.745 1.00 0.00 H new ATOM 394 N GLY A 27 1.855 -5.951 -6.705 1.00 0.00 N ATOM 395 CA GLY A 27 2.851 -6.981 -6.463 1.00 0.00 C ATOM 396 C GLY A 27 2.917 -7.342 -4.978 1.00 0.00 C ATOM 397 O GLY A 27 1.885 -7.491 -4.325 1.00 0.00 O ATOM 0 H GLY A 27 1.062 -5.966 -6.064 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.610 -7.869 -7.046 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.828 -6.634 -6.800 1.00 0.00 H new ATOM 401 N ALA A 28 4.141 -7.472 -4.487 1.00 0.00 N ATOM 402 CA ALA A 28 4.355 -7.813 -3.091 1.00 0.00 C ATOM 403 C ALA A 28 4.707 -6.546 -2.309 1.00 0.00 C ATOM 404 O ALA A 28 5.223 -5.585 -2.878 1.00 0.00 O ATOM 405 CB ALA A 28 5.443 -8.883 -2.987 1.00 0.00 C ATOM 0 H ALA A 28 4.995 -7.347 -5.031 1.00 0.00 H new ATOM 0 HA ALA A 28 3.447 -8.228 -2.654 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.603 -9.138 -1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.132 -9.773 -3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.371 -8.501 -3.413 1.00 0.00 H new ATOM 411 N PHE A 29 4.414 -6.585 -1.017 1.00 0.00 N ATOM 412 CA PHE A 29 4.694 -5.452 -0.152 1.00 0.00 C ATOM 413 C PHE A 29 4.689 -5.871 1.319 1.00 0.00 C ATOM 414 O PHE A 29 4.454 -7.036 1.636 1.00 0.00 O ATOM 415 CB PHE A 29 3.580 -4.428 -0.382 1.00 0.00 C ATOM 416 CG PHE A 29 2.169 -5.009 -0.273 1.00 0.00 C ATOM 417 CD1 PHE A 29 1.637 -5.278 0.949 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.446 -5.255 -1.398 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.327 -5.817 1.051 1.00 0.00 C ATOM 420 CE2 PHE A 29 0.136 -5.794 -1.297 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.395 -6.064 -0.075 1.00 0.00 C ATOM 0 H PHE A 29 3.986 -7.384 -0.549 1.00 0.00 H new ATOM 0 HA PHE A 29 5.678 -5.042 -0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.687 -3.621 0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.705 -3.986 -1.371 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.211 -5.082 1.843 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.868 -5.040 -2.369 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.096 -6.031 2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.438 -5.989 -2.191 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.391 -6.475 0.002 1.00 0.00 H new ATOM 431 N PHE A 30 4.951 -4.898 2.180 1.00 0.00 N ATOM 432 CA PHE A 30 4.980 -5.152 3.610 1.00 0.00 C ATOM 433 C PHE A 30 3.849 -4.406 4.322 1.00 0.00 C ATOM 434 O PHE A 30 3.462 -3.315 3.906 1.00 0.00 O ATOM 435 CB PHE A 30 6.323 -4.634 4.129 1.00 0.00 C ATOM 436 CG PHE A 30 7.535 -5.393 3.585 1.00 0.00 C ATOM 437 CD1 PHE A 30 7.652 -6.731 3.801 1.00 0.00 C ATOM 438 CD2 PHE A 30 8.495 -4.730 2.887 1.00 0.00 C ATOM 439 CE1 PHE A 30 8.777 -7.435 3.296 1.00 0.00 C ATOM 440 CE2 PHE A 30 9.619 -5.434 2.382 1.00 0.00 C ATOM 441 CZ PHE A 30 9.737 -6.772 2.597 1.00 0.00 C ATOM 0 H PHE A 30 5.145 -3.933 1.914 1.00 0.00 H new ATOM 0 HA PHE A 30 4.854 -6.218 3.802 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.420 -3.580 3.868 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.328 -4.694 5.217 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.890 -7.257 4.356 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.402 -3.668 2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 30 8.870 -8.497 3.467 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.381 -4.907 1.827 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.593 -7.308 2.213 1.00 0.00 H new ATOM 451 N SER A 31 3.351 -5.025 5.383 1.00 0.00 N ATOM 452 CA SER A 31 2.273 -4.433 6.156 1.00 0.00 C ATOM 453 C SER A 31 2.822 -3.855 7.462 1.00 0.00 C ATOM 454 O SER A 31 3.618 -4.499 8.144 1.00 0.00 O ATOM 455 CB SER A 31 1.178 -5.460 6.450 1.00 0.00 C ATOM 456 OG SER A 31 0.168 -5.467 5.444 1.00 0.00 O ATOM 0 H SER A 31 3.674 -5.930 5.725 1.00 0.00 H new ATOM 0 HA SER A 31 1.831 -3.629 5.567 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.622 -6.452 6.524 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.725 -5.240 7.417 1.00 0.00 H new ATOM 0 HG SER A 31 -0.708 -5.319 5.858 1.00 0.00 H new ATOM 462 N VAL A 32 2.375 -2.646 7.771 1.00 0.00 N ATOM 463 CA VAL A 32 2.811 -1.974 8.983 1.00 0.00 C ATOM 464 C VAL A 32 1.586 -1.543 9.791 1.00 0.00 C ATOM 465 O VAL A 32 0.616 -1.033 9.231 1.00 0.00 O ATOM 466 CB VAL A 32 3.735 -0.807 8.630 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.112 -0.008 9.879 1.00 0.00 C ATOM 468 CG2 VAL A 32 4.985 -1.299 7.897 1.00 0.00 C ATOM 0 H VAL A 32 1.715 -2.115 7.203 1.00 0.00 H new ATOM 0 HA VAL A 32 3.391 -2.653 9.609 1.00 0.00 H new ATOM 0 HB VAL A 32 3.192 -0.142 7.958 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.769 0.815 9.600 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.209 0.390 10.343 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.627 -0.659 10.586 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.625 -0.449 7.658 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.530 -1.995 8.534 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.692 -1.803 6.976 1.00 0.00 H new ATOM 478 N PHE A 33 1.669 -1.763 11.095 1.00 0.00 N ATOM 479 CA PHE A 33 0.579 -1.404 11.986 1.00 0.00 C ATOM 480 C PHE A 33 0.897 -0.116 12.749 1.00 0.00 C ATOM 481 O PHE A 33 1.857 -0.066 13.516 1.00 0.00 O ATOM 482 CB PHE A 33 0.423 -2.551 12.987 1.00 0.00 C ATOM 483 CG PHE A 33 0.425 -3.940 12.346 1.00 0.00 C ATOM 484 CD1 PHE A 33 1.603 -4.550 12.048 1.00 0.00 C ATOM 485 CD2 PHE A 33 -0.752 -4.565 12.075 1.00 0.00 C ATOM 486 CE1 PHE A 33 1.604 -5.840 11.453 1.00 0.00 C ATOM 487 CE2 PHE A 33 -0.751 -5.855 11.480 1.00 0.00 C ATOM 488 CZ PHE A 33 0.427 -6.465 11.182 1.00 0.00 C ATOM 0 H PHE A 33 2.475 -2.186 11.556 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.333 -1.239 11.412 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.232 -2.497 13.715 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.509 -2.417 13.536 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.538 -4.054 12.264 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.688 -4.081 12.312 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.540 -6.324 11.216 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.686 -6.351 11.264 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.428 -7.446 10.730 1.00 0.00 H new ATOM 498 N ILE A 34 0.072 0.893 12.512 1.00 0.00 N ATOM 499 CA ILE A 34 0.253 2.177 13.168 1.00 0.00 C ATOM 500 C ILE A 34 -0.113 2.045 14.647 1.00 0.00 C ATOM 501 O ILE A 34 0.109 2.968 15.430 1.00 0.00 O ATOM 502 CB ILE A 34 -0.531 3.268 12.435 1.00 0.00 C ATOM 503 CG1 ILE A 34 -2.032 3.138 12.702 1.00 0.00 C ATOM 504 CG2 ILE A 34 -0.213 3.260 10.938 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.667 4.509 12.943 1.00 0.00 C ATOM 0 H ILE A 34 -0.723 0.848 11.875 1.00 0.00 H new ATOM 0 HA ILE A 34 1.298 2.484 13.124 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.217 4.236 12.826 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.515 2.654 11.854 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.197 2.499 13.570 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.783 4.045 10.441 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.852 3.437 10.791 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.482 2.292 10.514 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.734 4.388 13.130 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.198 4.980 13.807 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.522 5.137 12.064 1.00 0.00 H new ATOM 517 N ASP A 35 -0.668 0.891 14.986 1.00 0.00 N ATOM 518 CA ASP A 35 -1.067 0.627 16.358 1.00 0.00 C ATOM 519 C ASP A 35 0.161 0.213 17.171 1.00 0.00 C ATOM 520 O ASP A 35 0.260 -0.930 17.616 1.00 0.00 O ATOM 521 CB ASP A 35 -2.085 -0.513 16.426 1.00 0.00 C ATOM 522 CG ASP A 35 -2.881 -0.593 17.730 1.00 0.00 C ATOM 523 OD1 ASP A 35 -2.851 0.409 18.476 1.00 0.00 O ATOM 524 OD2 ASP A 35 -3.501 -1.656 17.953 1.00 0.00 O ATOM 0 H ASP A 35 -0.851 0.128 14.334 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.516 1.536 16.759 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.785 -0.405 15.597 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.561 -1.457 16.280 1.00 0.00 H new ATOM 529 N ASP A 36 1.067 1.165 17.341 1.00 0.00 N ATOM 530 CA ASP A 36 2.284 0.914 18.093 1.00 0.00 C ATOM 531 C ASP A 36 3.103 2.204 18.176 1.00 0.00 C ATOM 532 O ASP A 36 3.677 2.514 19.219 1.00 0.00 O ATOM 533 CB ASP A 36 3.145 -0.149 17.408 1.00 0.00 C ATOM 534 CG ASP A 36 4.426 -0.524 18.156 1.00 0.00 C ATOM 535 OD1 ASP A 36 4.444 -0.319 19.389 1.00 0.00 O ATOM 536 OD2 ASP A 36 5.359 -1.006 17.477 1.00 0.00 O ATOM 0 H ASP A 36 0.982 2.112 16.971 1.00 0.00 H new ATOM 0 HA ASP A 36 2.001 0.564 19.086 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.545 -1.049 17.272 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.414 0.208 16.414 1.00 0.00 H new ATOM 541 N ASP A 37 3.131 2.922 17.062 1.00 0.00 N ATOM 542 CA ASP A 37 3.869 4.171 16.995 1.00 0.00 C ATOM 543 C ASP A 37 2.883 5.341 16.970 1.00 0.00 C ATOM 544 O ASP A 37 2.191 5.553 15.975 1.00 0.00 O ATOM 545 CB ASP A 37 4.719 4.242 15.725 1.00 0.00 C ATOM 546 CG ASP A 37 6.175 3.803 15.896 1.00 0.00 C ATOM 547 OD1 ASP A 37 6.808 4.297 16.854 1.00 0.00 O ATOM 548 OD2 ASP A 37 6.621 2.984 15.064 1.00 0.00 O ATOM 0 H ASP A 37 2.654 2.662 16.199 1.00 0.00 H new ATOM 0 HA ASP A 37 4.520 4.224 17.868 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.255 3.619 14.960 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.705 5.267 15.354 1.00 0.00 H new ATOM 553 N ALA A 38 2.850 6.070 18.076 1.00 0.00 N ATOM 554 CA ALA A 38 1.960 7.212 18.193 1.00 0.00 C ATOM 555 C ALA A 38 2.285 8.221 17.090 1.00 0.00 C ATOM 556 O ALA A 38 1.399 8.926 16.608 1.00 0.00 O ATOM 557 CB ALA A 38 2.088 7.818 19.593 1.00 0.00 C ATOM 0 H ALA A 38 3.426 5.892 18.899 1.00 0.00 H new ATOM 0 HA ALA A 38 0.922 6.905 18.064 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.420 8.675 19.681 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.819 7.070 20.339 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.116 8.141 19.757 1.00 0.00 H new ATOM 563 N ALA A 39 3.557 8.258 16.722 1.00 0.00 N ATOM 564 CA ALA A 39 4.009 9.169 15.684 1.00 0.00 C ATOM 565 C ALA A 39 3.232 8.894 14.395 1.00 0.00 C ATOM 566 O ALA A 39 2.789 9.823 13.723 1.00 0.00 O ATOM 567 CB ALA A 39 5.520 9.020 15.497 1.00 0.00 C ATOM 0 H ALA A 39 4.289 7.672 17.124 1.00 0.00 H new ATOM 0 HA ALA A 39 3.816 10.203 15.970 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.859 9.703 14.718 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.027 9.255 16.433 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.751 7.995 15.207 1.00 0.00 H new ATOM 573 N LEU A 40 3.090 7.612 14.090 1.00 0.00 N ATOM 574 CA LEU A 40 2.374 7.202 12.894 1.00 0.00 C ATOM 575 C LEU A 40 0.876 7.434 13.097 1.00 0.00 C ATOM 576 O LEU A 40 0.156 7.735 12.146 1.00 0.00 O ATOM 577 CB LEU A 40 2.729 5.761 12.524 1.00 0.00 C ATOM 578 CG LEU A 40 4.208 5.484 12.245 1.00 0.00 C ATOM 579 CD1 LEU A 40 4.532 4.000 12.427 1.00 0.00 C ATOM 580 CD2 LEU A 40 4.609 5.993 10.859 1.00 0.00 C ATOM 0 H LEU A 40 3.459 6.844 14.651 1.00 0.00 H new ATOM 0 HA LEU A 40 2.678 7.809 12.041 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.404 5.108 13.334 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.155 5.482 11.641 1.00 0.00 H new ATOM 0 HG LEU A 40 4.802 6.035 12.974 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.589 3.831 12.223 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.308 3.702 13.451 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.930 3.409 11.737 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.665 5.784 10.686 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.010 5.490 10.100 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.438 7.068 10.803 1.00 0.00 H new ATOM 592 N GLU A 41 0.450 7.285 14.343 1.00 0.00 N ATOM 593 CA GLU A 41 -0.950 7.474 14.684 1.00 0.00 C ATOM 594 C GLU A 41 -1.344 8.943 14.514 1.00 0.00 C ATOM 595 O GLU A 41 -2.370 9.248 13.909 1.00 0.00 O ATOM 596 CB GLU A 41 -1.239 6.990 16.106 1.00 0.00 C ATOM 597 CG GLU A 41 -1.260 5.461 16.171 1.00 0.00 C ATOM 598 CD GLU A 41 -2.685 4.941 16.374 1.00 0.00 C ATOM 599 OE1 GLU A 41 -3.614 5.634 15.906 1.00 0.00 O ATOM 600 OE2 GLU A 41 -2.813 3.863 16.992 1.00 0.00 O ATOM 0 H GLU A 41 1.050 7.035 15.129 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.554 6.875 14.002 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.480 7.376 16.787 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.198 7.385 16.441 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.846 5.048 15.251 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.624 5.119 16.988 1.00 0.00 H new ATOM 607 N SER A 42 -0.506 9.813 15.059 1.00 0.00 N ATOM 608 CA SER A 42 -0.754 11.243 14.975 1.00 0.00 C ATOM 609 C SER A 42 -0.487 11.738 13.552 1.00 0.00 C ATOM 610 O SER A 42 -1.099 12.706 13.103 1.00 0.00 O ATOM 611 CB SER A 42 0.111 12.011 15.976 1.00 0.00 C ATOM 612 OG SER A 42 -0.667 12.865 16.810 1.00 0.00 O ATOM 0 H SER A 42 0.345 9.556 15.560 1.00 0.00 H new ATOM 0 HA SER A 42 -1.799 11.424 15.225 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.663 11.304 16.596 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.849 12.605 15.437 1.00 0.00 H new ATOM 0 HG SER A 42 -0.078 13.336 17.436 1.00 0.00 H new ATOM 618 N ALA A 43 0.427 11.051 12.883 1.00 0.00 N ATOM 619 CA ALA A 43 0.782 11.409 11.520 1.00 0.00 C ATOM 620 C ALA A 43 -0.352 11.000 10.578 1.00 0.00 C ATOM 621 O ALA A 43 -0.730 11.761 9.688 1.00 0.00 O ATOM 622 CB ALA A 43 2.113 10.752 11.150 1.00 0.00 C ATOM 0 H ALA A 43 0.932 10.249 13.259 1.00 0.00 H new ATOM 0 HA ALA A 43 0.914 12.487 11.428 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.379 11.020 10.128 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.891 11.098 11.831 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.018 9.669 11.228 1.00 0.00 H new ATOM 628 N TYR A 44 -0.863 9.799 10.805 1.00 0.00 N ATOM 629 CA TYR A 44 -1.946 9.280 9.987 1.00 0.00 C ATOM 630 C TYR A 44 -3.268 9.289 10.758 1.00 0.00 C ATOM 631 O TYR A 44 -4.160 10.081 10.458 1.00 0.00 O ATOM 632 CB TYR A 44 -1.570 7.833 9.659 1.00 0.00 C ATOM 633 CG TYR A 44 -0.387 7.700 8.698 1.00 0.00 C ATOM 634 CD1 TYR A 44 -0.409 8.352 7.482 1.00 0.00 C ATOM 635 CD2 TYR A 44 0.702 6.928 9.048 1.00 0.00 C ATOM 636 CE1 TYR A 44 0.704 8.226 6.577 1.00 0.00 C ATOM 637 CE2 TYR A 44 1.816 6.803 8.143 1.00 0.00 C ATOM 638 CZ TYR A 44 1.762 7.458 6.953 1.00 0.00 C ATOM 639 OH TYR A 44 2.813 7.340 6.099 1.00 0.00 O ATOM 0 H TYR A 44 -0.547 9.170 11.544 1.00 0.00 H new ATOM 0 HA TYR A 44 -2.079 9.890 9.094 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.332 7.311 10.586 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.436 7.333 9.225 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.261 8.957 7.209 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.719 6.418 10.000 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.699 8.730 5.622 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.675 6.202 8.404 1.00 0.00 H new ATOM 0 HH TYR A 44 2.492 7.402 5.175 1.00 0.00 H new ATOM 649 N GLY A 45 -3.352 8.399 11.736 1.00 0.00 N ATOM 650 CA GLY A 45 -4.549 8.294 12.552 1.00 0.00 C ATOM 651 C GLY A 45 -5.744 7.833 11.715 1.00 0.00 C ATOM 652 O GLY A 45 -6.197 6.697 11.846 1.00 0.00 O ATOM 0 H GLY A 45 -2.610 7.744 11.982 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.378 7.590 13.366 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.770 9.260 13.006 1.00 0.00 H new ATOM 656 N LEU A 46 -6.221 8.739 10.873 1.00 0.00 N ATOM 657 CA LEU A 46 -7.355 8.440 10.015 1.00 0.00 C ATOM 658 C LEU A 46 -6.846 8.010 8.637 1.00 0.00 C ATOM 659 O LEU A 46 -7.538 7.297 7.911 1.00 0.00 O ATOM 660 CB LEU A 46 -8.322 9.625 9.972 1.00 0.00 C ATOM 661 CG LEU A 46 -9.711 9.378 10.563 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.482 8.345 9.739 1.00 0.00 C ATOM 663 CD2 LEU A 46 -9.617 8.981 12.037 1.00 0.00 C ATOM 0 H LEU A 46 -5.843 9.680 10.767 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.929 7.606 10.418 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.866 10.460 10.504 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.440 9.934 8.934 1.00 0.00 H new ATOM 0 HG LEU A 46 -10.273 10.311 10.516 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.466 8.188 10.181 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.597 8.707 8.717 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.933 7.403 9.731 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.618 8.811 12.433 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.030 8.067 12.131 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.136 9.781 12.599 1.00 0.00 H new ATOM 675 N ARG A 47 -5.642 8.461 8.319 1.00 0.00 N ATOM 676 CA ARG A 47 -5.033 8.132 7.041 1.00 0.00 C ATOM 677 C ARG A 47 -4.206 6.851 7.162 1.00 0.00 C ATOM 678 O ARG A 47 -3.142 6.735 6.554 1.00 0.00 O ATOM 679 CB ARG A 47 -4.134 9.269 6.551 1.00 0.00 C ATOM 680 CG ARG A 47 -4.925 10.569 6.401 1.00 0.00 C ATOM 681 CD ARG A 47 -4.313 11.685 7.249 1.00 0.00 C ATOM 682 NE ARG A 47 -3.973 12.844 6.393 1.00 0.00 N ATOM 683 CZ ARG A 47 -2.860 12.928 5.651 1.00 0.00 C ATOM 684 NH1 ARG A 47 -1.974 11.923 5.655 1.00 0.00 N ATOM 685 NH2 ARG A 47 -2.634 14.018 4.904 1.00 0.00 N ATOM 0 H ARG A 47 -5.071 9.052 8.924 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.836 7.983 6.319 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.314 9.417 7.254 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.688 8.998 5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -4.941 10.870 5.354 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.960 10.406 6.701 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.015 11.989 8.025 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.418 11.320 7.754 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.626 13.627 6.366 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.146 11.093 6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.127 11.987 5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.309 14.783 4.901 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.787 14.083 4.339 1.00 0.00 H new ATOM 699 N VAL A 48 -4.725 5.921 7.950 1.00 0.00 N ATOM 700 CA VAL A 48 -4.047 4.653 8.158 1.00 0.00 C ATOM 701 C VAL A 48 -3.808 3.980 6.805 1.00 0.00 C ATOM 702 O VAL A 48 -2.715 3.481 6.540 1.00 0.00 O ATOM 703 CB VAL A 48 -4.851 3.782 9.125 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.615 2.296 8.851 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.523 4.131 10.578 1.00 0.00 C ATOM 0 H VAL A 48 -5.607 6.020 8.452 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.072 4.812 8.619 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.909 3.988 8.961 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.198 1.700 9.552 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.922 2.061 7.832 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.556 2.067 8.973 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.108 3.498 11.245 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.461 3.967 10.761 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.766 5.177 10.765 1.00 0.00 H new ATOM 715 N PRO A 49 -4.876 3.987 5.963 1.00 0.00 N ATOM 716 CA PRO A 49 -4.793 3.383 4.644 1.00 0.00 C ATOM 717 C PRO A 49 -3.988 4.264 3.687 1.00 0.00 C ATOM 718 O PRO A 49 -4.539 4.822 2.739 1.00 0.00 O ATOM 719 CB PRO A 49 -6.236 3.195 4.206 1.00 0.00 C ATOM 720 CG PRO A 49 -7.063 4.118 5.086 1.00 0.00 C ATOM 721 CD PRO A 49 -6.185 4.568 6.243 1.00 0.00 C ATOM 0 HA PRO A 49 -4.265 2.429 4.651 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.360 3.445 3.152 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.548 2.158 4.326 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.413 4.978 4.515 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.948 3.601 5.457 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.132 5.655 6.300 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.578 4.218 7.198 1.00 0.00 H new ATOM 729 N VAL A 50 -2.697 4.362 3.968 1.00 0.00 N ATOM 730 CA VAL A 50 -1.810 5.166 3.143 1.00 0.00 C ATOM 731 C VAL A 50 -0.763 4.260 2.494 1.00 0.00 C ATOM 732 O VAL A 50 -0.055 3.529 3.185 1.00 0.00 O ATOM 733 CB VAL A 50 -1.193 6.289 3.980 1.00 0.00 C ATOM 734 CG1 VAL A 50 0.071 6.837 3.315 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.208 7.406 4.233 1.00 0.00 C ATOM 0 H VAL A 50 -2.244 3.898 4.755 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.367 5.646 2.339 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.909 5.870 4.945 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.490 7.634 3.930 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.803 6.036 3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.178 7.232 2.330 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.744 8.191 4.830 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.537 7.821 3.280 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.067 7.003 4.769 1.00 0.00 H new ATOM 745 N LEU A 51 -0.699 4.337 1.172 1.00 0.00 N ATOM 746 CA LEU A 51 0.250 3.532 0.422 1.00 0.00 C ATOM 747 C LEU A 51 1.540 4.329 0.219 1.00 0.00 C ATOM 748 O LEU A 51 1.526 5.394 -0.397 1.00 0.00 O ATOM 749 CB LEU A 51 -0.379 3.039 -0.883 1.00 0.00 C ATOM 750 CG LEU A 51 -0.425 1.522 -1.075 1.00 0.00 C ATOM 751 CD1 LEU A 51 -1.425 1.137 -2.166 1.00 0.00 C ATOM 752 CD2 LEU A 51 0.972 0.963 -1.354 1.00 0.00 C ATOM 0 H LEU A 51 -1.288 4.944 0.602 1.00 0.00 H new ATOM 0 HA LEU A 51 0.513 2.634 0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.397 3.423 -0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.173 3.474 -1.716 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.773 1.070 -0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.438 0.053 -2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.420 1.484 -1.886 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.131 1.599 -3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.912 -0.117 -1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.372 1.418 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.629 1.189 -0.514 1.00 0.00 H new ATOM 764 N ARG A 52 2.625 3.783 0.750 1.00 0.00 N ATOM 765 CA ARG A 52 3.921 4.430 0.635 1.00 0.00 C ATOM 766 C ARG A 52 4.810 3.667 -0.348 1.00 0.00 C ATOM 767 O ARG A 52 4.673 2.454 -0.502 1.00 0.00 O ATOM 768 CB ARG A 52 4.621 4.505 1.993 1.00 0.00 C ATOM 769 CG ARG A 52 5.827 5.446 1.938 1.00 0.00 C ATOM 770 CD ARG A 52 5.806 6.433 3.106 1.00 0.00 C ATOM 771 NE ARG A 52 7.189 6.745 3.531 1.00 0.00 N ATOM 772 CZ ARG A 52 7.539 7.854 4.196 1.00 0.00 C ATOM 773 NH1 ARG A 52 6.609 8.763 4.518 1.00 0.00 N ATOM 774 NH2 ARG A 52 8.818 8.053 4.541 1.00 0.00 N ATOM 0 H ARG A 52 2.633 2.900 1.261 1.00 0.00 H new ATOM 0 HA ARG A 52 3.755 5.443 0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.918 4.853 2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.946 3.509 2.294 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.748 4.864 1.966 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.823 5.993 0.995 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.293 7.348 2.810 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.247 6.009 3.941 1.00 0.00 H new ATOM 0 HE ARG A 52 7.922 6.073 3.303 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.635 8.611 4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.875 9.608 5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.526 7.360 4.297 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.084 8.898 5.047 1.00 0.00 H new ATOM 788 N ASP A 53 5.702 4.409 -0.989 1.00 0.00 N ATOM 789 CA ASP A 53 6.613 3.817 -1.953 1.00 0.00 C ATOM 790 C ASP A 53 8.055 4.043 -1.492 1.00 0.00 C ATOM 791 O ASP A 53 8.313 4.900 -0.648 1.00 0.00 O ATOM 792 CB ASP A 53 6.451 4.461 -3.331 1.00 0.00 C ATOM 793 CG ASP A 53 6.073 5.943 -3.312 1.00 0.00 C ATOM 794 OD1 ASP A 53 4.886 6.222 -3.036 1.00 0.00 O ATOM 795 OD2 ASP A 53 6.978 6.764 -3.573 1.00 0.00 O ATOM 0 H ASP A 53 5.813 5.415 -0.859 1.00 0.00 H new ATOM 0 HA ASP A 53 6.385 2.753 -2.023 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.385 4.347 -3.881 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.687 3.914 -3.884 1.00 0.00 H new ATOM 800 N PRO A 54 8.980 3.239 -2.081 1.00 0.00 N ATOM 801 CA PRO A 54 10.388 3.343 -1.740 1.00 0.00 C ATOM 802 C PRO A 54 11.015 4.587 -2.373 1.00 0.00 C ATOM 803 O PRO A 54 12.077 5.038 -1.945 1.00 0.00 O ATOM 804 CB PRO A 54 11.010 2.047 -2.234 1.00 0.00 C ATOM 805 CG PRO A 54 10.028 1.472 -3.242 1.00 0.00 C ATOM 806 CD PRO A 54 8.710 2.213 -3.085 1.00 0.00 C ATOM 0 HA PRO A 54 10.553 3.465 -0.670 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.981 2.230 -2.695 1.00 0.00 H new ATOM 0 HB3 PRO A 54 11.175 1.353 -1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.411 1.586 -4.256 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.888 0.404 -3.072 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.390 2.656 -4.028 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.914 1.542 -2.762 1.00 0.00 H new ATOM 862 N GLU A 58 3.555 9.071 -1.606 1.00 0.00 N ATOM 863 CA GLU A 58 2.413 8.458 -0.949 1.00 0.00 C ATOM 864 C GLU A 58 1.155 8.627 -1.804 1.00 0.00 C ATOM 865 O GLU A 58 0.970 9.661 -2.444 1.00 0.00 O ATOM 866 CB GLU A 58 2.208 9.040 0.450 1.00 0.00 C ATOM 867 CG GLU A 58 3.322 8.593 1.399 1.00 0.00 C ATOM 868 CD GLU A 58 2.800 8.457 2.831 1.00 0.00 C ATOM 869 OE1 GLU A 58 2.242 9.459 3.329 1.00 0.00 O ATOM 870 OE2 GLU A 58 2.972 7.355 3.396 1.00 0.00 O ATOM 0 HA GLU A 58 2.612 7.392 -0.837 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.187 10.128 0.395 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.242 8.722 0.842 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.729 7.639 1.064 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.139 9.315 1.373 1.00 0.00 H new ATOM 877 N LEU A 59 0.323 7.596 -1.786 1.00 0.00 N ATOM 878 CA LEU A 59 -0.912 7.618 -2.551 1.00 0.00 C ATOM 879 C LEU A 59 -2.093 7.821 -1.600 1.00 0.00 C ATOM 880 O LEU A 59 -2.068 7.348 -0.465 1.00 0.00 O ATOM 881 CB LEU A 59 -1.028 6.362 -3.417 1.00 0.00 C ATOM 882 CG LEU A 59 -1.461 6.585 -4.867 1.00 0.00 C ATOM 883 CD1 LEU A 59 -1.737 5.253 -5.568 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.661 7.531 -4.942 1.00 0.00 C ATOM 0 H LEU A 59 0.480 6.740 -1.254 1.00 0.00 H new ATOM 0 HA LEU A 59 -0.915 8.458 -3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.062 5.857 -3.421 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.740 5.685 -2.946 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.639 7.065 -5.399 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.043 5.440 -6.597 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.832 4.645 -5.563 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.533 4.724 -5.043 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -2.948 7.672 -5.984 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.497 7.102 -4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.393 8.493 -4.506 1.00 0.00 H new ATOM 896 N ASP A 60 -3.098 8.525 -2.098 1.00 0.00 N ATOM 897 CA ASP A 60 -4.286 8.797 -1.306 1.00 0.00 C ATOM 898 C ASP A 60 -4.987 7.477 -0.977 1.00 0.00 C ATOM 899 O ASP A 60 -4.930 6.528 -1.758 1.00 0.00 O ATOM 900 CB ASP A 60 -5.273 9.676 -2.077 1.00 0.00 C ATOM 901 CG ASP A 60 -6.024 10.703 -1.228 1.00 0.00 C ATOM 902 OD1 ASP A 60 -5.611 10.887 -0.062 1.00 0.00 O ATOM 903 OD2 ASP A 60 -6.995 11.280 -1.762 1.00 0.00 O ATOM 0 H ASP A 60 -3.115 8.916 -3.040 1.00 0.00 H new ATOM 0 HA ASP A 60 -3.975 9.314 -0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -4.731 10.203 -2.862 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -6.001 9.032 -2.570 1.00 0.00 H new ATOM 908 N TRP A 61 -5.632 7.459 0.180 1.00 0.00 N ATOM 909 CA TRP A 61 -6.343 6.271 0.622 1.00 0.00 C ATOM 910 C TRP A 61 -7.352 5.893 -0.464 1.00 0.00 C ATOM 911 O TRP A 61 -7.357 4.761 -0.944 1.00 0.00 O ATOM 912 CB TRP A 61 -6.992 6.498 1.989 1.00 0.00 C ATOM 913 CG TRP A 61 -8.419 5.959 2.097 1.00 0.00 C ATOM 914 CD1 TRP A 61 -9.506 6.589 2.562 1.00 0.00 C ATOM 915 CD2 TRP A 61 -8.874 4.644 1.711 1.00 0.00 C ATOM 916 NE1 TRP A 61 -10.624 5.781 2.505 1.00 0.00 N ATOM 917 CE2 TRP A 61 -10.227 4.561 1.970 1.00 0.00 C ATOM 918 CE3 TRP A 61 -8.165 3.562 1.160 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -10.987 3.414 1.711 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -8.940 2.424 0.907 1.00 0.00 C ATOM 921 CH2 TRP A 61 -10.302 2.324 1.163 1.00 0.00 C ATOM 0 H TRP A 61 -5.677 8.248 0.825 1.00 0.00 H new ATOM 0 HA TRP A 61 -5.654 5.438 0.762 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -6.377 6.025 2.755 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -7.001 7.567 2.203 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -9.508 7.603 2.935 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -11.567 6.033 2.801 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -7.107 3.605 0.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -12.045 3.373 1.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -8.444 1.563 0.483 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -10.830 1.409 0.940 1.00 0.00 H new ATOM 932 N PRO A 62 -8.204 6.888 -0.828 1.00 0.00 N ATOM 933 CA PRO A 62 -9.216 6.671 -1.848 1.00 0.00 C ATOM 934 C PRO A 62 -8.591 6.648 -3.244 1.00 0.00 C ATOM 935 O PRO A 62 -8.100 7.668 -3.726 1.00 0.00 O ATOM 936 CB PRO A 62 -10.212 7.804 -1.662 1.00 0.00 C ATOM 937 CG PRO A 62 -9.485 8.870 -0.858 1.00 0.00 C ATOM 938 CD PRO A 62 -8.227 8.241 -0.281 1.00 0.00 C ATOM 0 HA PRO A 62 -9.710 5.704 -1.751 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.541 8.197 -2.624 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -11.103 7.459 -1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -9.231 9.719 -1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -10.124 9.248 -0.060 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -7.337 8.800 -0.570 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -8.255 8.227 0.809 1.00 0.00 H new ATOM 946 N PHE A 63 -8.629 5.473 -3.856 1.00 0.00 N ATOM 947 CA PHE A 63 -8.072 5.303 -5.187 1.00 0.00 C ATOM 948 C PHE A 63 -8.774 4.168 -5.935 1.00 0.00 C ATOM 949 O PHE A 63 -9.782 3.641 -5.466 1.00 0.00 O ATOM 950 CB PHE A 63 -6.595 4.945 -5.012 1.00 0.00 C ATOM 951 CG PHE A 63 -6.298 4.125 -3.755 1.00 0.00 C ATOM 952 CD1 PHE A 63 -7.178 3.176 -3.339 1.00 0.00 C ATOM 953 CD2 PHE A 63 -5.154 4.346 -3.053 1.00 0.00 C ATOM 954 CE1 PHE A 63 -6.903 2.415 -2.172 1.00 0.00 C ATOM 955 CE2 PHE A 63 -4.879 3.585 -1.886 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.759 2.636 -1.470 1.00 0.00 C ATOM 0 H PHE A 63 -9.037 4.629 -3.454 1.00 0.00 H new ATOM 0 HA PHE A 63 -8.203 6.218 -5.764 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.261 4.385 -5.886 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.010 5.864 -4.980 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.086 3.001 -3.896 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.455 5.100 -3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.602 1.661 -1.842 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.971 3.760 -1.329 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.550 2.058 -0.582 1.00 0.00 H new ATOM 966 N ASP A 64 -8.214 3.825 -7.085 1.00 0.00 N ATOM 967 CA ASP A 64 -8.774 2.762 -7.902 1.00 0.00 C ATOM 968 C ASP A 64 -7.659 1.796 -8.309 1.00 0.00 C ATOM 969 O ASP A 64 -6.528 1.915 -7.840 1.00 0.00 O ATOM 970 CB ASP A 64 -9.404 3.322 -9.179 1.00 0.00 C ATOM 971 CG ASP A 64 -10.305 4.541 -8.974 1.00 0.00 C ATOM 972 OD1 ASP A 64 -10.094 5.239 -7.959 1.00 0.00 O ATOM 973 OD2 ASP A 64 -11.186 4.747 -9.838 1.00 0.00 O ATOM 0 H ASP A 64 -7.378 4.264 -7.471 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.539 2.254 -7.315 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.607 3.591 -9.872 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -9.987 2.534 -9.654 1.00 0.00 H new ATOM 978 N ALA A 65 -8.017 0.862 -9.178 1.00 0.00 N ATOM 979 CA ALA A 65 -7.061 -0.124 -9.653 1.00 0.00 C ATOM 980 C ALA A 65 -6.145 0.522 -10.696 1.00 0.00 C ATOM 981 O ALA A 65 -4.924 0.412 -10.607 1.00 0.00 O ATOM 982 CB ALA A 65 -7.811 -1.337 -10.207 1.00 0.00 C ATOM 0 H ALA A 65 -8.956 0.767 -9.565 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.433 -0.475 -8.834 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -7.094 -2.077 -10.563 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.424 -1.776 -9.420 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.450 -1.024 -11.033 1.00 0.00 H new ATOM 988 N PRO A 66 -6.788 1.198 -11.685 1.00 0.00 N ATOM 989 CA PRO A 66 -6.045 1.861 -12.743 1.00 0.00 C ATOM 990 C PRO A 66 -5.399 3.151 -12.234 1.00 0.00 C ATOM 991 O PRO A 66 -4.404 3.613 -12.791 1.00 0.00 O ATOM 992 CB PRO A 66 -7.063 2.102 -13.847 1.00 0.00 C ATOM 993 CG PRO A 66 -8.428 1.989 -13.187 1.00 0.00 C ATOM 994 CD PRO A 66 -8.234 1.349 -11.822 1.00 0.00 C ATOM 0 HA PRO A 66 -5.212 1.262 -13.111 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -6.927 3.086 -14.296 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.954 1.369 -14.646 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -8.886 2.973 -13.086 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -9.099 1.387 -13.799 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.644 1.975 -11.029 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -8.740 0.386 -11.761 1.00 0.00 H new ATOM 1002 N ARG A 67 -5.990 3.696 -11.181 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.484 4.924 -10.591 1.00 0.00 C ATOM 1004 C ARG A 67 -4.279 4.625 -9.697 1.00 0.00 C ATOM 1005 O ARG A 67 -3.367 5.443 -9.584 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.564 5.622 -9.762 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.499 7.140 -9.944 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.898 7.731 -10.127 1.00 0.00 C ATOM 1009 NE ARG A 67 -8.043 8.275 -11.496 1.00 0.00 N ATOM 1010 CZ ARG A 67 -9.167 8.829 -11.968 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -10.252 8.917 -11.186 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -9.208 9.296 -13.224 1.00 0.00 N ATOM 0 H ARG A 67 -6.814 3.310 -10.721 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.183 5.584 -11.405 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.548 5.258 -10.059 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.437 5.373 -8.709 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.019 7.594 -9.077 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.883 7.380 -10.811 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.652 6.964 -9.950 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -8.067 8.519 -9.394 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.237 8.225 -12.119 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -10.222 8.562 -10.230 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.108 9.339 -11.547 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.383 9.229 -13.820 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -10.064 9.718 -13.584 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.313 3.451 -9.084 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.235 3.034 -8.204 1.00 0.00 C ATOM 1028 C LEU A 68 -2.062 2.527 -9.046 1.00 0.00 C ATOM 1029 O LEU A 68 -0.904 2.796 -8.729 1.00 0.00 O ATOM 1030 CB LEU A 68 -3.742 2.016 -7.180 1.00 0.00 C ATOM 1031 CG LEU A 68 -2.795 1.702 -6.021 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.309 2.309 -4.713 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.557 0.196 -5.899 1.00 0.00 C ATOM 0 H LEU A 68 -5.071 2.775 -9.180 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.869 3.881 -7.623 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.681 2.383 -6.766 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -3.966 1.086 -7.702 1.00 0.00 H new ATOM 0 HG LEU A 68 -1.831 2.164 -6.234 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.617 2.071 -3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.385 3.391 -4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.292 1.898 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -1.880 0.001 -5.067 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.506 -0.309 -5.721 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.115 -0.178 -6.822 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.402 1.804 -10.102 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.392 1.257 -10.992 1.00 0.00 C ATOM 1047 C ARG A 69 -0.721 2.379 -11.787 1.00 0.00 C ATOM 1048 O ARG A 69 0.505 2.450 -11.854 1.00 0.00 O ATOM 1049 CB ARG A 69 -2.003 0.247 -11.965 1.00 0.00 C ATOM 1050 CG ARG A 69 -0.955 -0.265 -12.955 1.00 0.00 C ATOM 1051 CD ARG A 69 0.001 -1.251 -12.280 1.00 0.00 C ATOM 1052 NE ARG A 69 0.374 -2.324 -13.228 1.00 0.00 N ATOM 1053 CZ ARG A 69 1.120 -3.388 -12.903 1.00 0.00 C ATOM 1054 NH1 ARG A 69 1.579 -3.528 -11.651 1.00 0.00 N ATOM 1055 NH2 ARG A 69 1.408 -4.313 -13.829 1.00 0.00 N ATOM 0 H ARG A 69 -3.363 1.584 -10.362 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.650 0.748 -10.377 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -2.423 -0.591 -11.409 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.825 0.712 -12.509 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.450 -0.751 -13.796 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.391 0.575 -13.360 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.895 -0.728 -11.940 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.472 -1.682 -11.398 1.00 0.00 H new ATOM 0 HE ARG A 69 0.042 -2.249 -14.190 1.00 0.00 H new ATOM 0 HH11 ARG A 69 1.360 -2.824 -10.946 1.00 0.00 H new ATOM 0 HH12 ARG A 69 2.147 -4.338 -11.404 1.00 0.00 H new ATOM 0 HH21 ARG A 69 1.059 -4.207 -14.782 1.00 0.00 H new ATOM 0 HH22 ARG A 69 1.976 -5.123 -13.581 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.555 3.229 -12.369 1.00 0.00 N ATOM 1070 CA ALA A 70 -1.058 4.344 -13.156 1.00 0.00 C ATOM 1071 C ALA A 70 -0.090 5.171 -12.307 1.00 0.00 C ATOM 1072 O ALA A 70 0.855 5.759 -12.832 1.00 0.00 O ATOM 1073 CB ALA A 70 -2.238 5.173 -13.669 1.00 0.00 C ATOM 0 H ALA A 70 -2.571 3.167 -12.311 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.509 3.985 -14.026 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.865 6.010 -14.260 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.879 4.548 -14.290 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.811 5.553 -12.823 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.358 5.189 -11.010 1.00 0.00 N ATOM 1080 CA TRP A 71 0.477 5.934 -10.083 1.00 0.00 C ATOM 1081 C TRP A 71 1.813 5.200 -9.956 1.00 0.00 C ATOM 1082 O TRP A 71 2.867 5.829 -9.883 1.00 0.00 O ATOM 1083 CB TRP A 71 -0.230 6.126 -8.740 1.00 0.00 C ATOM 1084 CG TRP A 71 0.659 6.725 -7.649 1.00 0.00 C ATOM 1085 CD1 TRP A 71 1.042 8.001 -7.504 1.00 0.00 C ATOM 1086 CD2 TRP A 71 1.265 6.015 -6.548 1.00 0.00 C ATOM 1087 NE1 TRP A 71 1.847 8.164 -6.395 1.00 0.00 N ATOM 1088 CE2 TRP A 71 1.987 6.918 -5.795 1.00 0.00 C ATOM 1089 CE3 TRP A 71 1.205 4.654 -6.200 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 2.704 6.560 -4.647 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 1.927 4.312 -5.050 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.659 5.210 -4.281 1.00 0.00 C ATOM 0 H TRP A 71 -1.142 4.699 -10.579 1.00 0.00 H new ATOM 0 HA TRP A 71 0.667 6.940 -10.458 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -1.095 6.773 -8.886 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.607 5.162 -8.398 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.757 8.801 -8.171 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.263 9.038 -6.074 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.646 3.930 -6.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 3.262 7.287 -4.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 1.914 3.278 -4.738 1.00 0.00 H new ATOM 0 HH2 TRP A 71 3.190 4.867 -3.405 1.00 0.00 H new ATOM 1103 N LEU A 72 1.725 3.878 -9.934 1.00 0.00 N ATOM 1104 CA LEU A 72 2.914 3.051 -9.817 1.00 0.00 C ATOM 1105 C LEU A 72 3.781 3.232 -11.065 1.00 0.00 C ATOM 1106 O LEU A 72 4.978 3.495 -10.961 1.00 0.00 O ATOM 1107 CB LEU A 72 2.530 1.596 -9.541 1.00 0.00 C ATOM 1108 CG LEU A 72 1.833 1.328 -8.206 1.00 0.00 C ATOM 1109 CD1 LEU A 72 1.129 -0.031 -8.218 1.00 0.00 C ATOM 1110 CD2 LEU A 72 2.815 1.454 -7.040 1.00 0.00 C ATOM 0 H LEU A 72 0.849 3.359 -9.995 1.00 0.00 H new ATOM 0 HA LEU A 72 3.514 3.366 -8.963 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.877 1.255 -10.344 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.434 0.988 -9.585 1.00 0.00 H new ATOM 0 HG LEU A 72 1.064 2.088 -8.063 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.642 -0.197 -7.257 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.382 -0.047 -9.011 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.862 -0.819 -8.394 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.294 1.259 -6.103 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.622 0.732 -7.164 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.230 2.462 -7.021 1.00 0.00 H new ATOM 1122 N ASP A 73 3.143 3.083 -12.216 1.00 0.00 N ATOM 1123 CA ASP A 73 3.841 3.227 -13.483 1.00 0.00 C ATOM 1124 C ASP A 73 4.330 4.669 -13.629 1.00 0.00 C ATOM 1125 O ASP A 73 5.406 4.911 -14.174 1.00 0.00 O ATOM 1126 CB ASP A 73 2.914 2.921 -14.661 1.00 0.00 C ATOM 1127 CG ASP A 73 3.482 1.946 -15.694 1.00 0.00 C ATOM 1128 OD1 ASP A 73 4.655 2.144 -16.076 1.00 0.00 O ATOM 1129 OD2 ASP A 73 2.729 1.025 -16.079 1.00 0.00 O ATOM 0 H ASP A 73 2.150 2.864 -12.298 1.00 0.00 H new ATOM 0 HA ASP A 73 4.676 2.526 -13.490 1.00 0.00 H new ATOM 0 HB2 ASP A 73 1.981 2.513 -14.273 1.00 0.00 H new ATOM 0 HB3 ASP A 73 2.668 3.857 -15.163 1.00 0.00 H new