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= -0.324 X(o=-0.32,f=-0.18) USER MOD Set 1.2: A 31 SER OG : rot 52:sc= 0.00465 USER MOD Single : A 4 THR OG1 : rot -25:sc= 0.323 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 170:sc= -1.38 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.0204 X(o=-0.02,f=-0.076) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -150:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 6.974 -1.197 -1.207 1.00 0.00 N ATOM 29 CA LEU A 3 5.855 -0.343 -0.844 1.00 0.00 C ATOM 30 C LEU A 3 5.591 -0.467 0.658 1.00 0.00 C ATOM 31 O LEU A 3 6.217 -1.280 1.337 1.00 0.00 O ATOM 32 CB LEU A 3 4.636 -0.660 -1.711 1.00 0.00 C ATOM 33 CG LEU A 3 4.791 -0.392 -3.210 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.855 -1.286 -4.026 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.588 1.091 -3.526 1.00 0.00 C ATOM 0 HA LEU A 3 6.094 0.702 -1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.381 -1.711 -1.574 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.792 -0.077 -1.343 1.00 0.00 H new ATOM 0 HG LEU A 3 5.811 -0.645 -3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.985 -1.076 -5.088 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.090 -2.332 -3.832 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.822 -1.088 -3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.704 1.254 -4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.587 1.395 -3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.328 1.682 -2.987 1.00 0.00 H new ATOM 47 N THR A 4 4.662 0.350 1.133 1.00 0.00 N ATOM 48 CA THR A 4 4.307 0.342 2.542 1.00 0.00 C ATOM 49 C THR A 4 2.887 0.877 2.737 1.00 0.00 C ATOM 50 O THR A 4 2.646 2.074 2.591 1.00 0.00 O ATOM 51 CB THR A 4 5.368 1.141 3.301 1.00 0.00 C ATOM 52 OG1 THR A 4 6.574 0.415 3.081 1.00 0.00 O ATOM 53 CG2 THR A 4 5.170 1.084 4.817 1.00 0.00 C ATOM 0 H THR A 4 4.144 1.022 0.567 1.00 0.00 H new ATOM 0 HA THR A 4 4.296 -0.672 2.942 1.00 0.00 H new ATOM 0 HB THR A 4 5.345 2.179 2.970 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.361 -0.522 2.889 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.949 1.667 5.308 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.194 1.496 5.072 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.226 0.048 5.153 1.00 0.00 H new ATOM 61 N LEU A 5 1.985 -0.036 3.063 1.00 0.00 N ATOM 62 CA LEU A 5 0.595 0.329 3.280 1.00 0.00 C ATOM 63 C LEU A 5 0.270 0.219 4.771 1.00 0.00 C ATOM 64 O LEU A 5 0.054 -0.878 5.284 1.00 0.00 O ATOM 65 CB LEU A 5 -0.324 -0.506 2.387 1.00 0.00 C ATOM 66 CG LEU A 5 -1.789 -0.586 2.820 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.598 0.575 2.238 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.395 -1.944 2.459 1.00 0.00 C ATOM 0 H LEU A 5 2.189 -1.028 3.182 1.00 0.00 H new ATOM 0 HA LEU A 5 0.424 1.366 2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.286 -0.097 1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.075 -1.519 2.336 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.829 -0.494 3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.636 0.494 2.562 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.182 1.520 2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.554 0.540 1.149 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.437 -1.974 2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.341 -2.091 1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.839 -2.736 2.961 1.00 0.00 H new ATOM 80 N TYR A 6 0.244 1.371 5.425 1.00 0.00 N ATOM 81 CA TYR A 6 -0.051 1.418 6.847 1.00 0.00 C ATOM 82 C TYR A 6 -1.485 0.963 7.124 1.00 0.00 C ATOM 83 O TYR A 6 -2.419 1.397 6.452 1.00 0.00 O ATOM 84 CB TYR A 6 0.095 2.884 7.260 1.00 0.00 C ATOM 85 CG TYR A 6 1.504 3.447 7.068 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.449 3.294 8.062 1.00 0.00 C ATOM 87 CD2 TYR A 6 1.831 4.109 5.902 1.00 0.00 C ATOM 88 CE1 TYR A 6 3.776 3.824 7.882 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.158 4.639 5.722 1.00 0.00 C ATOM 90 CZ TYR A 6 4.065 4.470 6.721 1.00 0.00 C ATOM 91 OH TYR A 6 5.318 4.971 6.551 1.00 0.00 O ATOM 0 H TYR A 6 0.422 2.279 4.996 1.00 0.00 H new ATOM 0 HA TYR A 6 0.619 0.759 7.400 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.607 3.485 6.682 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.186 2.985 8.308 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.193 2.777 8.975 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.091 4.230 5.124 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.525 3.711 8.652 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.427 5.159 4.814 1.00 0.00 H new ATOM 0 HH TYR A 6 5.381 5.405 5.675 1.00 0.00 H new ATOM 101 N GLN A 7 -1.615 0.094 8.116 1.00 0.00 N ATOM 102 CA GLN A 7 -2.919 -0.425 8.491 1.00 0.00 C ATOM 103 C GLN A 7 -3.029 -0.536 10.013 1.00 0.00 C ATOM 104 O GLN A 7 -2.032 -0.411 10.722 1.00 0.00 O ATOM 105 CB GLN A 7 -3.185 -1.775 7.822 1.00 0.00 C ATOM 106 CG GLN A 7 -2.952 -1.694 6.312 1.00 0.00 C ATOM 107 CD GLN A 7 -2.851 -3.092 5.697 1.00 0.00 C ATOM 108 OE1 GLN A 7 -1.778 -3.644 5.519 1.00 0.00 O ATOM 109 NE2 GLN A 7 -4.026 -3.631 5.383 1.00 0.00 N ATOM 0 H GLN A 7 -0.838 -0.264 8.672 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.680 0.273 8.142 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.533 -2.534 8.254 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.211 -2.087 8.019 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.769 -1.145 5.843 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.037 -1.137 6.111 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.888 -3.114 5.559 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.065 -4.561 4.967 1.00 0.00 H new ATOM 118 N ARG A 8 -4.250 -0.769 10.470 1.00 0.00 N ATOM 119 CA ARG A 8 -4.504 -0.899 11.895 1.00 0.00 C ATOM 120 C ARG A 8 -5.452 -2.069 12.162 1.00 0.00 C ATOM 121 O ARG A 8 -5.912 -2.725 11.229 1.00 0.00 O ATOM 122 CB ARG A 8 -5.114 0.384 12.465 1.00 0.00 C ATOM 123 CG ARG A 8 -6.510 0.629 11.888 1.00 0.00 C ATOM 124 CD ARG A 8 -7.229 1.745 12.650 1.00 0.00 C ATOM 125 NE ARG A 8 -7.866 2.680 11.695 1.00 0.00 N ATOM 126 CZ ARG A 8 -8.730 3.641 12.048 1.00 0.00 C ATOM 127 NH1 ARG A 8 -9.066 3.800 13.336 1.00 0.00 N ATOM 128 NH2 ARG A 8 -9.258 4.443 11.114 1.00 0.00 N ATOM 0 H ARG A 8 -5.075 -0.871 9.879 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.548 -1.083 12.386 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.173 0.312 13.551 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.468 1.231 12.236 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.430 0.896 10.834 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.096 -0.289 11.941 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.983 1.318 13.311 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.520 2.282 13.280 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.632 2.587 10.707 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.664 3.189 14.047 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.724 4.532 13.605 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.002 4.322 10.134 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.916 5.175 11.383 1.00 0.00 H new ATOM 194 N LEU A 13 -11.618 -0.108 5.776 1.00 0.00 N ATOM 195 CA LEU A 13 -11.195 0.862 4.780 1.00 0.00 C ATOM 196 C LEU A 13 -9.893 0.386 4.132 1.00 0.00 C ATOM 197 O LEU A 13 -9.665 0.618 2.946 1.00 0.00 O ATOM 198 CB LEU A 13 -11.101 2.258 5.398 1.00 0.00 C ATOM 199 CG LEU A 13 -11.128 3.430 4.414 1.00 0.00 C ATOM 200 CD1 LEU A 13 -12.558 3.737 3.966 1.00 0.00 C ATOM 201 CD2 LEU A 13 -10.436 4.659 5.007 1.00 0.00 C ATOM 0 HA LEU A 13 -11.937 0.941 3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.926 2.379 6.100 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.179 2.316 5.977 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.567 3.143 3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.549 4.574 3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.982 2.860 3.477 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -13.164 3.996 4.834 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.469 5.477 4.288 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.948 4.959 5.922 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.398 4.418 5.235 1.00 0.00 H new ATOM 213 N CYS A 14 -9.073 -0.269 4.940 1.00 0.00 N ATOM 214 CA CYS A 14 -7.799 -0.779 4.461 1.00 0.00 C ATOM 215 C CYS A 14 -8.071 -2.008 3.591 1.00 0.00 C ATOM 216 O CYS A 14 -7.377 -2.239 2.602 1.00 0.00 O ATOM 217 CB CYS A 14 -6.846 -1.095 5.615 1.00 0.00 C ATOM 218 SG CYS A 14 -6.563 0.406 6.623 1.00 0.00 S ATOM 0 H CYS A 14 -9.266 -0.459 5.924 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.300 -0.016 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.264 -1.887 6.236 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.898 -1.464 5.224 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.932 0.084 7.713 1.00 0.00 H new ATOM 224 N ASP A 15 -9.082 -2.765 3.992 1.00 0.00 N ATOM 225 CA ASP A 15 -9.453 -3.965 3.262 1.00 0.00 C ATOM 226 C ASP A 15 -9.748 -3.600 1.805 1.00 0.00 C ATOM 227 O ASP A 15 -9.377 -4.334 0.891 1.00 0.00 O ATOM 228 CB ASP A 15 -10.712 -4.602 3.853 1.00 0.00 C ATOM 229 CG ASP A 15 -10.864 -6.101 3.588 1.00 0.00 C ATOM 230 OD1 ASP A 15 -10.589 -6.505 2.437 1.00 0.00 O ATOM 231 OD2 ASP A 15 -11.252 -6.810 4.542 1.00 0.00 O ATOM 0 H ASP A 15 -9.655 -2.570 4.813 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.625 -4.671 3.331 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.713 -4.437 4.930 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.584 -4.087 3.451 1.00 0.00 H new ATOM 236 N GLN A 16 -10.411 -2.466 1.636 1.00 0.00 N ATOM 237 CA GLN A 16 -10.760 -1.995 0.306 1.00 0.00 C ATOM 238 C GLN A 16 -9.509 -1.508 -0.429 1.00 0.00 C ATOM 239 O GLN A 16 -9.457 -1.535 -1.658 1.00 0.00 O ATOM 240 CB GLN A 16 -11.819 -0.893 0.375 1.00 0.00 C ATOM 241 CG GLN A 16 -13.229 -1.484 0.324 1.00 0.00 C ATOM 242 CD GLN A 16 -14.148 -0.636 -0.557 1.00 0.00 C ATOM 243 OE1 GLN A 16 -14.264 -0.840 -1.755 1.00 0.00 O ATOM 244 NE2 GLN A 16 -14.792 0.324 0.100 1.00 0.00 N ATOM 0 H GLN A 16 -10.716 -1.859 2.397 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.186 -2.828 -0.253 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.694 -0.320 1.294 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.681 -0.199 -0.454 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -13.187 -2.502 -0.063 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.639 -1.543 1.332 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -14.649 0.440 1.103 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -15.429 0.945 -0.399 1.00 0.00 H new ATOM 253 N ALA A 17 -8.533 -1.073 0.354 1.00 0.00 N ATOM 254 CA ALA A 17 -7.286 -0.581 -0.207 1.00 0.00 C ATOM 255 C ALA A 17 -6.485 -1.757 -0.769 1.00 0.00 C ATOM 256 O ALA A 17 -6.043 -1.719 -1.916 1.00 0.00 O ATOM 257 CB ALA A 17 -6.514 0.192 0.864 1.00 0.00 C ATOM 0 H ALA A 17 -8.580 -1.051 1.373 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.481 0.108 -1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.579 0.561 0.443 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.114 1.034 1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.298 -0.468 1.704 1.00 0.00 H new ATOM 263 N VAL A 18 -6.323 -2.773 0.065 1.00 0.00 N ATOM 264 CA VAL A 18 -5.583 -3.958 -0.335 1.00 0.00 C ATOM 265 C VAL A 18 -6.189 -4.523 -1.621 1.00 0.00 C ATOM 266 O VAL A 18 -5.467 -5.007 -2.492 1.00 0.00 O ATOM 267 CB VAL A 18 -5.560 -4.972 0.811 1.00 0.00 C ATOM 268 CG1 VAL A 18 -5.082 -6.341 0.322 1.00 0.00 C ATOM 269 CG2 VAL A 18 -4.696 -4.471 1.969 1.00 0.00 C ATOM 0 H VAL A 18 -6.691 -2.801 1.016 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.544 -3.705 -0.549 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.580 -5.085 1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.075 -7.043 1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.755 -6.706 -0.454 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.075 -6.251 -0.085 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.697 -5.210 2.770 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.675 -4.315 1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.099 -3.530 2.343 1.00 0.00 H new ATOM 279 N GLU A 19 -7.510 -4.444 -1.700 1.00 0.00 N ATOM 280 CA GLU A 19 -8.221 -4.941 -2.865 1.00 0.00 C ATOM 281 C GLU A 19 -7.723 -4.240 -4.130 1.00 0.00 C ATOM 282 O GLU A 19 -7.380 -4.895 -5.113 1.00 0.00 O ATOM 283 CB GLU A 19 -9.732 -4.766 -2.701 1.00 0.00 C ATOM 284 CG GLU A 19 -10.464 -6.093 -2.914 1.00 0.00 C ATOM 285 CD GLU A 19 -11.685 -6.200 -1.998 1.00 0.00 C ATOM 286 OE1 GLU A 19 -12.547 -5.300 -2.095 1.00 0.00 O ATOM 287 OE2 GLU A 19 -11.727 -7.178 -1.221 1.00 0.00 O ATOM 0 H GLU A 19 -8.106 -4.043 -0.976 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.020 -6.008 -2.961 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.951 -4.381 -1.705 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.096 -4.027 -3.415 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.777 -6.176 -3.955 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.785 -6.923 -2.718 1.00 0.00 H new ATOM 294 N ALA A 20 -7.699 -2.917 -4.065 1.00 0.00 N ATOM 295 CA ALA A 20 -7.248 -2.120 -5.193 1.00 0.00 C ATOM 296 C ALA A 20 -5.809 -2.506 -5.542 1.00 0.00 C ATOM 297 O ALA A 20 -5.449 -2.576 -6.716 1.00 0.00 O ATOM 298 CB ALA A 20 -7.388 -0.634 -4.857 1.00 0.00 C ATOM 0 H ALA A 20 -7.985 -2.377 -3.248 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.864 -2.315 -6.071 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.050 -0.036 -5.703 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.433 -0.406 -4.646 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.782 -0.400 -3.982 1.00 0.00 H new ATOM 304 N LEU A 21 -5.025 -2.745 -4.501 1.00 0.00 N ATOM 305 CA LEU A 21 -3.634 -3.122 -4.683 1.00 0.00 C ATOM 306 C LEU A 21 -3.563 -4.422 -5.487 1.00 0.00 C ATOM 307 O LEU A 21 -2.911 -4.477 -6.528 1.00 0.00 O ATOM 308 CB LEU A 21 -2.918 -3.194 -3.333 1.00 0.00 C ATOM 309 CG LEU A 21 -1.943 -2.054 -3.029 1.00 0.00 C ATOM 310 CD1 LEU A 21 -1.968 -1.693 -1.542 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.532 -2.395 -3.513 1.00 0.00 C ATOM 0 H LEU A 21 -5.327 -2.685 -3.529 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.105 -2.362 -5.258 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.671 -3.221 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.372 -4.136 -3.284 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.267 -1.171 -3.580 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.266 -0.880 -1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.973 -1.378 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.683 -2.564 -0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.141 -1.568 -3.285 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.183 -3.297 -3.010 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.547 -2.563 -4.590 1.00 0.00 H new ATOM 323 N ALA A 22 -4.243 -5.436 -4.973 1.00 0.00 N ATOM 324 CA ALA A 22 -4.265 -6.732 -5.630 1.00 0.00 C ATOM 325 C ALA A 22 -4.740 -6.559 -7.074 1.00 0.00 C ATOM 326 O ALA A 22 -4.134 -7.097 -7.999 1.00 0.00 O ATOM 327 CB ALA A 22 -5.153 -7.692 -4.835 1.00 0.00 C ATOM 0 H ALA A 22 -4.783 -5.387 -4.109 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.265 -7.163 -5.662 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.170 -8.664 -5.327 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.756 -7.803 -3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.166 -7.293 -4.785 1.00 0.00 H new ATOM 333 N GLN A 23 -5.820 -5.805 -7.221 1.00 0.00 N ATOM 334 CA GLN A 23 -6.384 -5.555 -8.537 1.00 0.00 C ATOM 335 C GLN A 23 -5.331 -4.927 -9.454 1.00 0.00 C ATOM 336 O GLN A 23 -5.202 -5.317 -10.614 1.00 0.00 O ATOM 337 CB GLN A 23 -7.626 -4.668 -8.441 1.00 0.00 C ATOM 338 CG GLN A 23 -8.852 -5.484 -8.027 1.00 0.00 C ATOM 339 CD GLN A 23 -10.038 -5.201 -8.952 1.00 0.00 C ATOM 340 OE1 GLN A 23 -9.949 -5.297 -10.165 1.00 0.00 O ATOM 341 NE2 GLN A 23 -11.150 -4.848 -8.313 1.00 0.00 N ATOM 0 H GLN A 23 -6.319 -5.359 -6.451 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.691 -6.508 -8.967 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.453 -3.872 -7.717 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.811 -4.190 -9.403 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.611 -6.547 -8.053 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.123 -5.244 -6.999 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.156 -4.787 -7.295 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.997 -4.638 -8.841 1.00 0.00 H new ATOM 350 N ALA A 24 -4.607 -3.966 -8.900 1.00 0.00 N ATOM 351 CA ALA A 24 -3.571 -3.281 -9.653 1.00 0.00 C ATOM 352 C ALA A 24 -2.377 -4.220 -9.840 1.00 0.00 C ATOM 353 O ALA A 24 -1.471 -3.930 -10.619 1.00 0.00 O ATOM 354 CB ALA A 24 -3.187 -1.987 -8.934 1.00 0.00 C ATOM 0 H ALA A 24 -4.718 -3.645 -7.938 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.935 -3.008 -10.644 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.410 -1.473 -9.500 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.062 -1.342 -8.853 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.815 -2.222 -7.937 1.00 0.00 H new ATOM 360 N ARG A 25 -2.415 -5.326 -9.111 1.00 0.00 N ATOM 361 CA ARG A 25 -1.348 -6.309 -9.186 1.00 0.00 C ATOM 362 C ARG A 25 -0.016 -5.679 -8.772 1.00 0.00 C ATOM 363 O ARG A 25 1.021 -5.960 -9.371 1.00 0.00 O ATOM 364 CB ARG A 25 -1.218 -6.874 -10.602 1.00 0.00 C ATOM 365 CG ARG A 25 -2.077 -8.128 -10.773 1.00 0.00 C ATOM 366 CD ARG A 25 -1.217 -9.332 -11.164 1.00 0.00 C ATOM 367 NE ARG A 25 -1.984 -10.235 -12.051 1.00 0.00 N ATOM 368 CZ ARG A 25 -1.425 -11.129 -12.878 1.00 0.00 C ATOM 369 NH1 ARG A 25 -0.092 -11.246 -12.936 1.00 0.00 N ATOM 370 NH2 ARG A 25 -2.200 -11.906 -13.647 1.00 0.00 N ATOM 0 H ARG A 25 -3.168 -5.563 -8.465 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.598 -7.122 -8.504 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.521 -6.119 -11.328 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.175 -7.113 -10.808 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.606 -8.341 -9.844 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.834 -7.953 -11.538 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.312 -8.994 -11.670 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.901 -9.869 -10.270 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.002 -10.173 -12.032 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.498 -10.655 -12.351 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.333 -11.927 -13.566 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.215 -11.817 -13.603 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.775 -12.587 -14.277 1.00 0.00 H new ATOM 384 N ALA A 26 -0.088 -4.841 -7.748 1.00 0.00 N ATOM 385 CA ALA A 26 1.099 -4.169 -7.247 1.00 0.00 C ATOM 386 C ALA A 26 2.213 -5.198 -7.042 1.00 0.00 C ATOM 387 O ALA A 26 3.360 -4.960 -7.419 1.00 0.00 O ATOM 388 CB ALA A 26 0.755 -3.418 -5.959 1.00 0.00 C ATOM 0 H ALA A 26 -0.949 -4.612 -7.252 1.00 0.00 H new ATOM 0 HA ALA A 26 1.457 -3.434 -7.967 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.645 -2.914 -5.583 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.021 -2.680 -6.164 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.395 -4.124 -5.211 1.00 0.00 H new ATOM 394 N GLY A 27 1.837 -6.319 -6.444 1.00 0.00 N ATOM 395 CA GLY A 27 2.790 -7.384 -6.185 1.00 0.00 C ATOM 396 C GLY A 27 2.993 -7.585 -4.681 1.00 0.00 C ATOM 397 O GLY A 27 2.031 -7.565 -3.914 1.00 0.00 O ATOM 0 H GLY A 27 0.885 -6.513 -6.132 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.435 -8.311 -6.635 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.744 -7.146 -6.656 1.00 0.00 H new ATOM 401 N ALA A 28 4.249 -7.773 -4.305 1.00 0.00 N ATOM 402 CA ALA A 28 4.590 -7.977 -2.908 1.00 0.00 C ATOM 403 C ALA A 28 5.010 -6.642 -2.290 1.00 0.00 C ATOM 404 O ALA A 28 5.469 -5.744 -2.995 1.00 0.00 O ATOM 405 CB ALA A 28 5.684 -9.040 -2.799 1.00 0.00 C ATOM 0 H ALA A 28 5.044 -7.788 -4.944 1.00 0.00 H new ATOM 0 HA ALA A 28 3.726 -8.341 -2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.940 -9.193 -1.750 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.325 -9.977 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.568 -8.709 -3.344 1.00 0.00 H new ATOM 411 N PHE A 29 4.838 -6.552 -0.979 1.00 0.00 N ATOM 412 CA PHE A 29 5.193 -5.342 -0.258 1.00 0.00 C ATOM 413 C PHE A 29 5.318 -5.614 1.242 1.00 0.00 C ATOM 414 O PHE A 29 5.215 -6.759 1.680 1.00 0.00 O ATOM 415 CB PHE A 29 4.064 -4.336 -0.490 1.00 0.00 C ATOM 416 CG PHE A 29 2.674 -4.868 -0.137 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.265 -4.895 1.160 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.847 -5.314 -1.120 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.975 -5.389 1.488 1.00 0.00 C ATOM 420 CE2 PHE A 29 0.556 -5.808 -0.792 1.00 0.00 C ATOM 421 CZ PHE A 29 0.148 -5.835 0.505 1.00 0.00 C ATOM 0 H PHE A 29 4.457 -7.298 -0.397 1.00 0.00 H new ATOM 0 HA PHE A 29 6.153 -4.966 -0.612 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.261 -3.442 0.102 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.071 -4.033 -1.537 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.922 -4.541 1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.172 -5.293 -2.150 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.651 -5.411 2.518 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.101 -6.162 -1.572 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.833 -6.211 0.754 1.00 0.00 H new ATOM 431 N PHE A 30 5.538 -4.542 1.989 1.00 0.00 N ATOM 432 CA PHE A 30 5.678 -4.651 3.431 1.00 0.00 C ATOM 433 C PHE A 30 4.474 -4.036 4.147 1.00 0.00 C ATOM 434 O PHE A 30 3.931 -3.027 3.701 1.00 0.00 O ATOM 435 CB PHE A 30 6.938 -3.873 3.818 1.00 0.00 C ATOM 436 CG PHE A 30 8.239 -4.513 3.329 1.00 0.00 C ATOM 437 CD1 PHE A 30 8.433 -5.852 3.470 1.00 0.00 C ATOM 438 CD2 PHE A 30 9.201 -3.743 2.754 1.00 0.00 C ATOM 439 CE1 PHE A 30 9.640 -6.446 3.016 1.00 0.00 C ATOM 440 CE2 PHE A 30 10.409 -4.337 2.301 1.00 0.00 C ATOM 441 CZ PHE A 30 10.603 -5.676 2.441 1.00 0.00 C ATOM 0 H PHE A 30 5.623 -3.594 1.623 1.00 0.00 H new ATOM 0 HA PHE A 30 5.742 -5.700 3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.868 -2.863 3.414 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.976 -3.780 4.903 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.669 -6.463 3.927 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.047 -2.680 2.642 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.794 -7.509 3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.174 -3.725 1.845 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.521 -6.128 2.096 1.00 0.00 H new ATOM 451 N SER A 31 4.091 -4.671 5.245 1.00 0.00 N ATOM 452 CA SER A 31 2.961 -4.199 6.027 1.00 0.00 C ATOM 453 C SER A 31 3.455 -3.537 7.315 1.00 0.00 C ATOM 454 O SER A 31 4.390 -4.025 7.948 1.00 0.00 O ATOM 455 CB SER A 31 2.001 -5.345 6.354 1.00 0.00 C ATOM 456 OG SER A 31 0.641 -4.917 6.358 1.00 0.00 O ATOM 0 H SER A 31 4.543 -5.509 5.612 1.00 0.00 H new ATOM 0 HA SER A 31 2.418 -3.463 5.434 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.128 -6.144 5.623 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.253 -5.762 7.329 1.00 0.00 H new ATOM 0 HG SER A 31 0.444 -4.445 5.522 1.00 0.00 H new ATOM 462 N VAL A 32 2.806 -2.437 7.664 1.00 0.00 N ATOM 463 CA VAL A 32 3.167 -1.703 8.865 1.00 0.00 C ATOM 464 C VAL A 32 1.900 -1.368 9.654 1.00 0.00 C ATOM 465 O VAL A 32 0.922 -0.883 9.088 1.00 0.00 O ATOM 466 CB VAL A 32 3.986 -0.464 8.495 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.283 0.386 9.732 1.00 0.00 C ATOM 468 CG2 VAL A 32 5.278 -0.856 7.775 1.00 0.00 C ATOM 0 H VAL A 32 2.031 -2.035 7.136 1.00 0.00 H new ATOM 0 HA VAL A 32 3.799 -2.314 9.510 1.00 0.00 H new ATOM 0 HB VAL A 32 3.391 0.139 7.810 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.866 1.260 9.441 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.346 0.709 10.185 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.849 -0.205 10.452 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.841 0.043 7.523 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.879 -1.491 8.426 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.035 -1.400 6.862 1.00 0.00 H new ATOM 478 N PHE A 33 1.959 -1.641 10.950 1.00 0.00 N ATOM 479 CA PHE A 33 0.828 -1.375 11.823 1.00 0.00 C ATOM 480 C PHE A 33 1.063 -0.113 12.655 1.00 0.00 C ATOM 481 O PHE A 33 2.018 -0.043 13.427 1.00 0.00 O ATOM 482 CB PHE A 33 0.697 -2.575 12.763 1.00 0.00 C ATOM 483 CG PHE A 33 0.736 -3.929 12.053 1.00 0.00 C ATOM 484 CD1 PHE A 33 -0.032 -4.142 10.951 1.00 0.00 C ATOM 485 CD2 PHE A 33 1.538 -4.922 12.524 1.00 0.00 C ATOM 486 CE1 PHE A 33 0.003 -5.399 10.292 1.00 0.00 C ATOM 487 CE2 PHE A 33 1.574 -6.179 11.865 1.00 0.00 C ATOM 488 CZ PHE A 33 0.806 -6.391 10.763 1.00 0.00 C ATOM 0 H PHE A 33 2.772 -2.043 11.416 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.073 -1.223 11.229 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.502 -2.538 13.497 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.240 -2.492 13.313 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.669 -3.354 10.577 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.148 -4.754 13.400 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.608 -5.568 9.417 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.211 -6.967 12.239 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.834 -7.347 10.262 1.00 0.00 H new ATOM 498 N ILE A 34 0.175 0.853 12.469 1.00 0.00 N ATOM 499 CA ILE A 34 0.274 2.109 13.193 1.00 0.00 C ATOM 500 C ILE A 34 -0.089 1.877 14.661 1.00 0.00 C ATOM 501 O ILE A 34 0.199 2.713 15.516 1.00 0.00 O ATOM 502 CB ILE A 34 -0.573 3.187 12.513 1.00 0.00 C ATOM 503 CG1 ILE A 34 -2.063 2.964 12.781 1.00 0.00 C ATOM 504 CG2 ILE A 34 -0.265 3.264 11.017 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.758 4.278 13.143 1.00 0.00 C ATOM 0 H ILE A 34 -0.616 0.791 11.828 1.00 0.00 H new ATOM 0 HA ILE A 34 1.298 2.481 13.173 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.309 4.152 12.946 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.534 2.531 11.899 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.187 2.247 13.593 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.880 4.038 10.558 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.788 3.506 10.874 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.483 2.303 10.551 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.816 4.091 13.328 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.301 4.696 14.040 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.653 4.984 12.319 1.00 0.00 H new ATOM 517 N ASP A 35 -0.717 0.736 14.909 1.00 0.00 N ATOM 518 CA ASP A 35 -1.123 0.383 16.258 1.00 0.00 C ATOM 519 C ASP A 35 0.103 0.394 17.174 1.00 0.00 C ATOM 520 O ASP A 35 1.183 -0.041 16.776 1.00 0.00 O ATOM 521 CB ASP A 35 -1.732 -1.019 16.301 1.00 0.00 C ATOM 522 CG ASP A 35 -0.719 -2.163 16.375 1.00 0.00 C ATOM 523 OD1 ASP A 35 0.174 -2.187 15.501 1.00 0.00 O ATOM 524 OD2 ASP A 35 -0.860 -2.987 17.304 1.00 0.00 O ATOM 0 H ASP A 35 -0.954 0.045 14.198 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.866 1.109 16.587 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.395 -1.084 17.164 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.350 -1.158 15.414 1.00 0.00 H new ATOM 529 N ASP A 36 -0.105 0.895 18.383 1.00 0.00 N ATOM 530 CA ASP A 36 0.970 0.968 19.358 1.00 0.00 C ATOM 531 C ASP A 36 1.818 2.212 19.084 1.00 0.00 C ATOM 532 O ASP A 36 2.041 3.025 19.979 1.00 0.00 O ATOM 533 CB ASP A 36 1.883 -0.256 19.264 1.00 0.00 C ATOM 534 CG ASP A 36 2.522 -0.688 20.585 1.00 0.00 C ATOM 535 OD1 ASP A 36 2.801 0.215 21.403 1.00 0.00 O ATOM 536 OD2 ASP A 36 2.718 -1.912 20.747 1.00 0.00 O ATOM 0 H ASP A 36 -1.002 1.254 18.709 1.00 0.00 H new ATOM 0 HA ASP A 36 0.522 1.009 20.351 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.306 -1.091 18.866 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.676 -0.045 18.546 1.00 0.00 H new ATOM 541 N ASP A 37 2.266 2.322 17.842 1.00 0.00 N ATOM 542 CA ASP A 37 3.085 3.453 17.439 1.00 0.00 C ATOM 543 C ASP A 37 2.235 4.725 17.462 1.00 0.00 C ATOM 544 O ASP A 37 1.449 4.967 16.548 1.00 0.00 O ATOM 545 CB ASP A 37 3.619 3.267 16.017 1.00 0.00 C ATOM 546 CG ASP A 37 4.555 2.072 15.829 1.00 0.00 C ATOM 547 OD1 ASP A 37 4.031 0.937 15.814 1.00 0.00 O ATOM 548 OD2 ASP A 37 5.774 2.319 15.705 1.00 0.00 O ATOM 0 H ASP A 37 2.077 1.647 17.101 1.00 0.00 H new ATOM 0 HA ASP A 37 3.923 3.527 18.132 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.773 3.157 15.339 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.148 4.173 15.722 1.00 0.00 H new ATOM 553 N ALA A 38 2.424 5.504 18.517 1.00 0.00 N ATOM 554 CA ALA A 38 1.685 6.746 18.671 1.00 0.00 C ATOM 555 C ALA A 38 2.154 7.748 17.615 1.00 0.00 C ATOM 556 O ALA A 38 1.363 8.550 17.120 1.00 0.00 O ATOM 557 CB ALA A 38 1.864 7.273 20.096 1.00 0.00 C ATOM 0 H ALA A 38 3.078 5.300 19.273 1.00 0.00 H new ATOM 0 HA ALA A 38 0.619 6.580 18.517 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.310 8.204 20.212 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.488 6.537 20.806 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.922 7.454 20.287 1.00 0.00 H new ATOM 563 N ALA A 39 3.439 7.671 17.301 1.00 0.00 N ATOM 564 CA ALA A 39 4.022 8.561 16.313 1.00 0.00 C ATOM 565 C ALA A 39 3.294 8.384 14.979 1.00 0.00 C ATOM 566 O ALA A 39 2.856 9.360 14.372 1.00 0.00 O ATOM 567 CB ALA A 39 5.523 8.284 16.199 1.00 0.00 C ATOM 0 H ALA A 39 4.092 7.005 17.714 1.00 0.00 H new ATOM 0 HA ALA A 39 3.904 9.601 16.617 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.961 8.952 15.457 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.999 8.453 17.165 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.680 7.250 15.893 1.00 0.00 H new ATOM 573 N LEU A 40 3.187 7.131 14.562 1.00 0.00 N ATOM 574 CA LEU A 40 2.519 6.814 13.311 1.00 0.00 C ATOM 575 C LEU A 40 1.029 7.138 13.437 1.00 0.00 C ATOM 576 O LEU A 40 0.400 7.569 12.471 1.00 0.00 O ATOM 577 CB LEU A 40 2.801 5.365 12.906 1.00 0.00 C ATOM 578 CG LEU A 40 4.269 5.010 12.666 1.00 0.00 C ATOM 579 CD1 LEU A 40 4.415 3.554 12.219 1.00 0.00 C ATOM 580 CD2 LEU A 40 4.913 5.980 11.673 1.00 0.00 C ATOM 0 H LEU A 40 3.551 6.324 15.068 1.00 0.00 H new ATOM 0 HA LEU A 40 2.912 7.430 12.502 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.412 4.709 13.684 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.242 5.147 11.996 1.00 0.00 H new ATOM 0 HG LEU A 40 4.803 5.113 13.610 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.469 3.328 12.055 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.018 2.895 12.991 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.863 3.401 11.292 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.957 5.705 11.520 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.382 5.933 10.722 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.859 6.994 12.068 1.00 0.00 H new ATOM 592 N GLU A 41 0.507 6.919 14.635 1.00 0.00 N ATOM 593 CA GLU A 41 -0.897 7.183 14.899 1.00 0.00 C ATOM 594 C GLU A 41 -1.195 8.676 14.743 1.00 0.00 C ATOM 595 O GLU A 41 -2.164 9.053 14.086 1.00 0.00 O ATOM 596 CB GLU A 41 -1.295 6.687 16.291 1.00 0.00 C ATOM 597 CG GLU A 41 -1.338 5.159 16.337 1.00 0.00 C ATOM 598 CD GLU A 41 -2.771 4.655 16.520 1.00 0.00 C ATOM 599 OE1 GLU A 41 -3.686 5.368 16.056 1.00 0.00 O ATOM 600 OE2 GLU A 41 -2.918 3.568 17.119 1.00 0.00 O ATOM 0 H GLU A 41 1.031 6.562 15.434 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.493 6.635 14.169 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.584 7.057 17.030 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.272 7.090 16.559 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.921 4.752 15.416 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.715 4.799 17.156 1.00 0.00 H new ATOM 607 N SER A 42 -0.344 9.484 15.357 1.00 0.00 N ATOM 608 CA SER A 42 -0.504 10.927 15.295 1.00 0.00 C ATOM 609 C SER A 42 -0.208 11.425 13.879 1.00 0.00 C ATOM 610 O SER A 42 -0.756 12.438 13.446 1.00 0.00 O ATOM 611 CB SER A 42 0.407 11.627 16.305 1.00 0.00 C ATOM 612 OG SER A 42 -0.315 12.529 17.139 1.00 0.00 O ATOM 0 H SER A 42 0.459 9.167 15.900 1.00 0.00 H new ATOM 0 HA SER A 42 -1.536 11.168 15.550 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.904 10.880 16.924 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.188 12.171 15.773 1.00 0.00 H new ATOM 0 HG SER A 42 0.301 12.955 17.771 1.00 0.00 H new ATOM 618 N ALA A 43 0.658 10.690 13.196 1.00 0.00 N ATOM 619 CA ALA A 43 1.033 11.045 11.838 1.00 0.00 C ATOM 620 C ALA A 43 -0.141 10.764 10.899 1.00 0.00 C ATOM 621 O ALA A 43 -0.454 11.576 10.029 1.00 0.00 O ATOM 622 CB ALA A 43 2.295 10.277 11.440 1.00 0.00 C ATOM 0 H ALA A 43 1.110 9.851 13.558 1.00 0.00 H new ATOM 0 HA ALA A 43 1.263 12.108 11.769 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.577 10.543 10.421 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.107 10.534 12.120 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.101 9.206 11.495 1.00 0.00 H new ATOM 628 N TYR A 44 -0.760 9.611 11.106 1.00 0.00 N ATOM 629 CA TYR A 44 -1.894 9.212 10.289 1.00 0.00 C ATOM 630 C TYR A 44 -3.190 9.232 11.101 1.00 0.00 C ATOM 631 O TYR A 44 -4.042 10.095 10.896 1.00 0.00 O ATOM 632 CB TYR A 44 -1.608 7.777 9.842 1.00 0.00 C ATOM 633 CG TYR A 44 -0.472 7.656 8.825 1.00 0.00 C ATOM 634 CD1 TYR A 44 -0.619 8.188 7.560 1.00 0.00 C ATOM 635 CD2 TYR A 44 0.701 7.016 9.172 1.00 0.00 C ATOM 636 CE1 TYR A 44 0.450 8.074 6.602 1.00 0.00 C ATOM 637 CE2 TYR A 44 1.770 6.902 8.214 1.00 0.00 C ATOM 638 CZ TYR A 44 1.592 7.437 6.976 1.00 0.00 C ATOM 639 OH TYR A 44 2.602 7.330 6.072 1.00 0.00 O ATOM 0 H TYR A 44 -0.498 8.940 11.828 1.00 0.00 H new ATOM 0 HA TYR A 44 -2.020 9.895 9.449 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.363 7.177 10.718 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.515 7.355 9.410 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.536 8.690 7.289 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.817 6.601 10.162 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.347 8.485 5.609 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.692 6.403 8.473 1.00 0.00 H new ATOM 0 HH TYR A 44 3.112 6.511 6.246 1.00 0.00 H new ATOM 649 N GLY A 45 -3.298 8.271 12.007 1.00 0.00 N ATOM 650 CA GLY A 45 -4.475 8.168 12.852 1.00 0.00 C ATOM 651 C GLY A 45 -5.715 7.821 12.024 1.00 0.00 C ATOM 652 O GLY A 45 -6.221 6.702 12.098 1.00 0.00 O ATOM 0 H GLY A 45 -2.589 7.557 12.174 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.315 7.404 13.613 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.635 9.110 13.376 1.00 0.00 H new ATOM 656 N LEU A 46 -6.167 8.800 11.255 1.00 0.00 N ATOM 657 CA LEU A 46 -7.337 8.612 10.415 1.00 0.00 C ATOM 658 C LEU A 46 -6.891 8.181 9.016 1.00 0.00 C ATOM 659 O LEU A 46 -7.613 7.466 8.323 1.00 0.00 O ATOM 660 CB LEU A 46 -8.209 9.869 10.422 1.00 0.00 C ATOM 661 CG LEU A 46 -9.623 9.701 10.984 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.461 8.782 10.093 1.00 0.00 C ATOM 663 CD2 LEU A 46 -9.582 9.214 12.434 1.00 0.00 C ATOM 0 H LEU A 46 -5.744 9.726 11.196 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.965 7.814 10.810 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.698 10.638 11.001 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.287 10.239 9.400 1.00 0.00 H new ATOM 0 HG LEU A 46 -10.109 10.677 10.986 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.461 8.679 10.515 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.531 9.210 9.093 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.989 7.801 10.036 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.599 9.103 12.809 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.071 8.252 12.481 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.047 9.939 13.046 1.00 0.00 H new ATOM 675 N ARG A 47 -5.703 8.635 8.642 1.00 0.00 N ATOM 676 CA ARG A 47 -5.152 8.305 7.339 1.00 0.00 C ATOM 677 C ARG A 47 -4.327 7.020 7.421 1.00 0.00 C ATOM 678 O ARG A 47 -3.295 6.897 6.762 1.00 0.00 O ATOM 679 CB ARG A 47 -4.269 9.438 6.812 1.00 0.00 C ATOM 680 CG ARG A 47 -5.055 10.747 6.718 1.00 0.00 C ATOM 681 CD ARG A 47 -4.341 11.870 7.474 1.00 0.00 C ATOM 682 NE ARG A 47 -4.271 13.084 6.630 1.00 0.00 N ATOM 683 CZ ARG A 47 -5.343 13.748 6.178 1.00 0.00 C ATOM 684 NH1 ARG A 47 -6.575 13.320 6.486 1.00 0.00 N ATOM 685 NH2 ARG A 47 -5.184 14.839 5.417 1.00 0.00 N ATOM 0 H ARG A 47 -5.107 9.229 9.219 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.987 8.161 6.653 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.411 9.571 7.471 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.879 9.173 5.830 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -5.177 11.028 5.672 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.055 10.606 7.129 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.872 12.091 8.400 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.336 11.551 7.751 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.348 13.437 6.377 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.696 12.489 7.065 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.391 13.826 6.142 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.246 15.164 5.182 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.001 15.344 5.073 1.00 0.00 H new ATOM 699 N VAL A 48 -4.812 6.094 8.235 1.00 0.00 N ATOM 700 CA VAL A 48 -4.131 4.822 8.412 1.00 0.00 C ATOM 701 C VAL A 48 -3.893 4.181 7.043 1.00 0.00 C ATOM 702 O VAL A 48 -2.784 3.743 6.744 1.00 0.00 O ATOM 703 CB VAL A 48 -4.933 3.927 9.360 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.872 2.465 8.915 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.447 4.083 10.802 1.00 0.00 C ATOM 0 H VAL A 48 -5.668 6.199 8.779 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.156 4.972 8.875 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.975 4.245 9.322 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.450 1.850 9.605 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.288 2.372 7.912 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.835 2.129 8.911 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.033 3.437 11.455 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.395 3.804 10.864 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.566 5.120 11.116 1.00 0.00 H new ATOM 715 N PRO A 49 -4.981 4.146 6.228 1.00 0.00 N ATOM 716 CA PRO A 49 -4.901 3.566 4.898 1.00 0.00 C ATOM 717 C PRO A 49 -4.167 4.502 3.935 1.00 0.00 C ATOM 718 O PRO A 49 -4.790 5.139 3.087 1.00 0.00 O ATOM 719 CB PRO A 49 -6.344 3.311 4.493 1.00 0.00 C ATOM 720 CG PRO A 49 -7.194 4.178 5.408 1.00 0.00 C ATOM 721 CD PRO A 49 -6.311 4.656 6.549 1.00 0.00 C ATOM 0 HA PRO A 49 -4.325 2.641 4.876 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.508 3.570 3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.600 2.257 4.604 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.602 5.027 4.859 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -8.041 3.611 5.793 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.311 5.744 6.621 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.661 4.273 7.508 1.00 0.00 H new ATOM 729 N VAL A 50 -2.853 4.554 4.099 1.00 0.00 N ATOM 730 CA VAL A 50 -2.027 5.401 3.255 1.00 0.00 C ATOM 731 C VAL A 50 -0.983 4.539 2.542 1.00 0.00 C ATOM 732 O VAL A 50 -0.224 3.818 3.186 1.00 0.00 O ATOM 733 CB VAL A 50 -1.407 6.524 4.088 1.00 0.00 C ATOM 734 CG1 VAL A 50 -0.196 7.131 3.375 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.445 7.599 4.418 1.00 0.00 C ATOM 0 H VAL A 50 -2.340 4.024 4.803 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.632 5.881 2.486 1.00 0.00 H new ATOM 0 HB VAL A 50 -1.061 6.093 5.027 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.226 7.927 3.988 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.556 6.359 3.214 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.507 7.540 2.414 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.978 8.386 5.011 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.835 8.024 3.493 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.262 7.154 4.985 1.00 0.00 H new ATOM 745 N LEU A 51 -0.980 4.643 1.221 1.00 0.00 N ATOM 746 CA LEU A 51 -0.042 3.882 0.413 1.00 0.00 C ATOM 747 C LEU A 51 1.184 4.748 0.111 1.00 0.00 C ATOM 748 O LEU A 51 1.051 5.867 -0.382 1.00 0.00 O ATOM 749 CB LEU A 51 -0.732 3.336 -0.838 1.00 0.00 C ATOM 750 CG LEU A 51 -0.703 1.816 -1.011 1.00 0.00 C ATOM 751 CD1 LEU A 51 -1.500 1.389 -2.245 1.00 0.00 C ATOM 752 CD2 LEU A 51 0.735 1.296 -1.049 1.00 0.00 C ATOM 0 H LEU A 51 -1.612 5.242 0.690 1.00 0.00 H new ATOM 0 HA LEU A 51 0.311 3.008 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.772 3.661 -0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.267 3.790 -1.713 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.186 1.364 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.463 0.304 -2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.537 1.708 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.069 1.850 -3.134 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.727 0.213 -1.173 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.265 1.753 -1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.239 1.551 -0.117 1.00 0.00 H new ATOM 764 N ARG A 52 2.348 4.196 0.419 1.00 0.00 N ATOM 765 CA ARG A 52 3.596 4.904 0.187 1.00 0.00 C ATOM 766 C ARG A 52 4.564 4.026 -0.609 1.00 0.00 C ATOM 767 O ARG A 52 4.515 2.801 -0.517 1.00 0.00 O ATOM 768 CB ARG A 52 4.254 5.308 1.508 1.00 0.00 C ATOM 769 CG ARG A 52 5.540 6.099 1.260 1.00 0.00 C ATOM 770 CD ARG A 52 5.756 7.150 2.352 1.00 0.00 C ATOM 771 NE ARG A 52 7.203 7.392 2.542 1.00 0.00 N ATOM 772 CZ ARG A 52 8.022 6.566 3.208 1.00 0.00 C ATOM 773 NH1 ARG A 52 7.541 5.440 3.752 1.00 0.00 N ATOM 774 NH2 ARG A 52 9.322 6.867 3.330 1.00 0.00 N ATOM 0 H ARG A 52 2.454 3.267 0.827 1.00 0.00 H new ATOM 0 HA ARG A 52 3.365 5.805 -0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.560 5.910 2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.478 4.417 2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.391 5.418 1.232 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.490 6.586 0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.256 8.079 2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.310 6.812 3.287 1.00 0.00 H new ATOM 0 HE ARG A 52 7.602 8.241 2.141 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.551 5.211 3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.165 4.812 4.259 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.688 7.724 2.916 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.946 6.239 3.837 1.00 0.00 H new ATOM 788 N ASP A 53 5.420 4.688 -1.373 1.00 0.00 N ATOM 789 CA ASP A 53 6.398 3.983 -2.185 1.00 0.00 C ATOM 790 C ASP A 53 7.785 4.143 -1.559 1.00 0.00 C ATOM 791 O ASP A 53 7.972 4.957 -0.656 1.00 0.00 O ATOM 792 CB ASP A 53 6.451 4.555 -3.603 1.00 0.00 C ATOM 793 CG ASP A 53 5.704 3.736 -4.659 1.00 0.00 C ATOM 794 OD1 ASP A 53 4.474 3.930 -4.761 1.00 0.00 O ATOM 795 OD2 ASP A 53 6.381 2.936 -5.339 1.00 0.00 O ATOM 0 H ASP A 53 5.457 5.705 -1.447 1.00 0.00 H new ATOM 0 HA ASP A 53 6.106 2.934 -2.230 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.038 5.563 -3.588 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.495 4.643 -3.904 1.00 0.00 H new ATOM 800 N PRO A 54 8.746 3.332 -2.077 1.00 0.00 N ATOM 801 CA PRO A 54 10.110 3.376 -1.578 1.00 0.00 C ATOM 802 C PRO A 54 10.839 4.622 -2.084 1.00 0.00 C ATOM 803 O PRO A 54 11.760 5.114 -1.434 1.00 0.00 O ATOM 804 CB PRO A 54 10.745 2.080 -2.057 1.00 0.00 C ATOM 805 CG PRO A 54 9.866 1.578 -3.190 1.00 0.00 C ATOM 806 CD PRO A 54 8.561 2.356 -3.147 1.00 0.00 C ATOM 0 HA PRO A 54 10.159 3.451 -0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.766 2.249 -2.400 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.797 1.349 -1.250 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.363 1.719 -4.150 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.677 0.510 -3.082 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.361 2.846 -4.100 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.715 1.700 -2.942 1.00 0.00 H new ATOM 862 N GLU A 58 3.333 8.802 -2.161 1.00 0.00 N ATOM 863 CA GLU A 58 2.176 8.114 -1.614 1.00 0.00 C ATOM 864 C GLU A 58 0.941 8.387 -2.474 1.00 0.00 C ATOM 865 O GLU A 58 0.941 9.302 -3.296 1.00 0.00 O ATOM 866 CB GLU A 58 1.933 8.523 -0.159 1.00 0.00 C ATOM 867 CG GLU A 58 2.420 9.950 0.098 1.00 0.00 C ATOM 868 CD GLU A 58 1.590 10.963 -0.693 1.00 0.00 C ATOM 869 OE1 GLU A 58 0.352 10.789 -0.715 1.00 0.00 O ATOM 870 OE2 GLU A 58 2.212 11.889 -1.258 1.00 0.00 O ATOM 0 HA GLU A 58 2.374 7.042 -1.628 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.870 8.451 0.070 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.450 7.833 0.508 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.356 10.174 1.163 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.470 10.036 -0.183 1.00 0.00 H new ATOM 877 N LEU A 59 -0.084 7.576 -2.255 1.00 0.00 N ATOM 878 CA LEU A 59 -1.324 7.718 -2.999 1.00 0.00 C ATOM 879 C LEU A 59 -2.480 7.933 -2.020 1.00 0.00 C ATOM 880 O LEU A 59 -2.466 7.400 -0.912 1.00 0.00 O ATOM 881 CB LEU A 59 -1.525 6.526 -3.937 1.00 0.00 C ATOM 882 CG LEU A 59 -2.589 6.699 -5.023 1.00 0.00 C ATOM 883 CD1 LEU A 59 -2.218 7.836 -5.977 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.833 5.384 -5.766 1.00 0.00 C ATOM 0 H LEU A 59 -0.081 6.818 -1.572 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.284 8.597 -3.642 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.573 6.305 -4.420 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.787 5.656 -3.335 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.527 6.975 -4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.990 7.938 -6.739 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.135 8.768 -5.418 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.264 7.613 -6.455 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.593 5.535 -6.532 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.906 5.054 -6.235 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -3.174 4.626 -5.061 1.00 0.00 H new ATOM 896 N ASP A 60 -3.453 8.714 -2.465 1.00 0.00 N ATOM 897 CA ASP A 60 -4.614 9.006 -1.642 1.00 0.00 C ATOM 898 C ASP A 60 -5.350 7.702 -1.326 1.00 0.00 C ATOM 899 O ASP A 60 -5.449 6.819 -2.177 1.00 0.00 O ATOM 900 CB ASP A 60 -5.587 9.933 -2.373 1.00 0.00 C ATOM 901 CG ASP A 60 -5.988 11.190 -1.597 1.00 0.00 C ATOM 902 OD1 ASP A 60 -6.888 11.064 -0.738 1.00 0.00 O ATOM 903 OD2 ASP A 60 -5.386 12.248 -1.880 1.00 0.00 O ATOM 0 H ASP A 60 -3.461 9.154 -3.385 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.268 9.493 -0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -5.136 10.236 -3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -6.489 9.371 -2.615 1.00 0.00 H new ATOM 908 N TRP A 61 -5.847 7.623 -0.101 1.00 0.00 N ATOM 909 CA TRP A 61 -6.571 6.442 0.338 1.00 0.00 C ATOM 910 C TRP A 61 -7.557 6.055 -0.766 1.00 0.00 C ATOM 911 O TRP A 61 -7.566 4.913 -1.223 1.00 0.00 O ATOM 912 CB TRP A 61 -7.250 6.686 1.688 1.00 0.00 C ATOM 913 CG TRP A 61 -8.687 6.166 1.764 1.00 0.00 C ATOM 914 CD1 TRP A 61 -9.778 6.818 2.189 1.00 0.00 C ATOM 915 CD2 TRP A 61 -9.148 4.852 1.385 1.00 0.00 C ATOM 916 NE1 TRP A 61 -10.904 6.023 2.113 1.00 0.00 N ATOM 917 CE2 TRP A 61 -10.508 4.789 1.608 1.00 0.00 C ATOM 918 CE3 TRP A 61 -8.438 3.752 0.871 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -11.276 3.649 1.346 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -9.220 2.620 0.615 1.00 0.00 C ATOM 921 CH2 TRP A 61 -10.590 2.541 0.833 1.00 0.00 C ATOM 0 H TRP A 61 -5.763 8.357 0.602 1.00 0.00 H new ATOM 0 HA TRP A 61 -5.888 5.609 0.502 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -6.660 6.210 2.471 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -7.250 7.756 1.895 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -9.776 7.837 2.546 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -11.852 6.291 2.378 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -7.374 3.779 0.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -12.340 3.625 1.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -8.724 1.746 0.220 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -11.123 1.629 0.608 1.00 0.00 H new ATOM 932 N PRO A 62 -8.386 7.053 -1.173 1.00 0.00 N ATOM 933 CA PRO A 62 -9.374 6.828 -2.214 1.00 0.00 C ATOM 934 C PRO A 62 -8.713 6.768 -3.593 1.00 0.00 C ATOM 935 O PRO A 62 -8.216 7.776 -4.092 1.00 0.00 O ATOM 936 CB PRO A 62 -10.359 7.978 -2.078 1.00 0.00 C ATOM 937 CG PRO A 62 -9.638 9.051 -1.277 1.00 0.00 C ATOM 938 CD PRO A 62 -8.405 8.418 -0.654 1.00 0.00 C ATOM 0 HA PRO A 62 -9.884 5.870 -2.110 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.657 8.355 -3.056 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -11.268 7.656 -1.570 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -9.355 9.883 -1.922 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -10.292 9.454 -0.504 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -7.500 8.959 -0.930 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -8.462 8.427 0.434 1.00 0.00 H new ATOM 946 N PHE A 63 -8.729 5.575 -4.170 1.00 0.00 N ATOM 947 CA PHE A 63 -8.137 5.370 -5.481 1.00 0.00 C ATOM 948 C PHE A 63 -8.853 4.248 -6.236 1.00 0.00 C ATOM 949 O PHE A 63 -9.874 3.739 -5.776 1.00 0.00 O ATOM 950 CB PHE A 63 -6.678 4.967 -5.255 1.00 0.00 C ATOM 951 CG PHE A 63 -6.435 4.221 -3.942 1.00 0.00 C ATOM 952 CD1 PHE A 63 -7.328 3.288 -3.514 1.00 0.00 C ATOM 953 CD2 PHE A 63 -5.326 4.490 -3.202 1.00 0.00 C ATOM 954 CE1 PHE A 63 -7.102 2.596 -2.295 1.00 0.00 C ATOM 955 CE2 PHE A 63 -5.100 3.798 -1.983 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.993 2.865 -1.555 1.00 0.00 C ATOM 0 H PHE A 63 -9.143 4.741 -3.754 1.00 0.00 H new ATOM 0 HA PHE A 63 -8.220 6.281 -6.074 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.353 4.338 -6.084 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.057 5.863 -5.272 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.209 3.074 -4.101 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.617 5.230 -3.542 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.811 1.856 -1.955 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -4.219 4.012 -1.396 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.821 2.338 -0.628 1.00 0.00 H new ATOM 966 N ASP A 64 -8.289 3.897 -7.382 1.00 0.00 N ATOM 967 CA ASP A 64 -8.861 2.845 -8.205 1.00 0.00 C ATOM 968 C ASP A 64 -7.775 1.822 -8.545 1.00 0.00 C ATOM 969 O ASP A 64 -6.660 1.901 -8.031 1.00 0.00 O ATOM 970 CB ASP A 64 -9.407 3.408 -9.519 1.00 0.00 C ATOM 971 CG ASP A 64 -10.242 4.682 -9.378 1.00 0.00 C ATOM 972 OD1 ASP A 64 -9.917 5.476 -8.469 1.00 0.00 O ATOM 973 OD2 ASP A 64 -11.186 4.834 -10.183 1.00 0.00 O ATOM 0 H ASP A 64 -7.442 4.322 -7.760 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.674 2.384 -7.645 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.569 3.612 -10.185 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -10.017 2.643 -9.999 1.00 0.00 H new ATOM 978 N ALA A 65 -8.138 0.885 -9.409 1.00 0.00 N ATOM 979 CA ALA A 65 -7.209 -0.152 -9.823 1.00 0.00 C ATOM 980 C ALA A 65 -6.224 0.428 -10.840 1.00 0.00 C ATOM 981 O ALA A 65 -5.013 0.266 -10.700 1.00 0.00 O ATOM 982 CB ALA A 65 -7.989 -1.344 -10.382 1.00 0.00 C ATOM 0 H ALA A 65 -9.063 0.823 -9.834 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.631 -0.511 -8.971 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -7.291 -2.122 -10.693 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.653 -1.738 -9.612 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.579 -1.022 -11.240 1.00 0.00 H new ATOM 988 N PRO A 66 -6.795 1.111 -11.869 1.00 0.00 N ATOM 989 CA PRO A 66 -5.981 1.716 -12.909 1.00 0.00 C ATOM 990 C PRO A 66 -5.297 2.987 -12.400 1.00 0.00 C ATOM 991 O PRO A 66 -4.281 3.410 -12.948 1.00 0.00 O ATOM 992 CB PRO A 66 -6.942 1.978 -14.058 1.00 0.00 C ATOM 993 CG PRO A 66 -8.335 1.940 -13.452 1.00 0.00 C ATOM 994 CD PRO A 66 -8.226 1.323 -12.068 1.00 0.00 C ATOM 0 HA PRO A 66 -5.162 1.072 -13.231 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -6.743 2.945 -14.521 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.834 1.224 -14.837 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -8.751 2.945 -13.390 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -9.008 1.355 -14.079 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.638 1.984 -11.306 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -8.778 0.385 -12.008 1.00 0.00 H new ATOM 1002 N ARG A 67 -5.883 3.559 -11.358 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.343 4.772 -10.770 1.00 0.00 C ATOM 1004 C ARG A 67 -4.200 4.434 -9.811 1.00 0.00 C ATOM 1005 O ARG A 67 -3.253 5.207 -9.669 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.424 5.545 -10.011 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.302 7.049 -10.265 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.678 7.719 -10.257 1.00 0.00 C ATOM 1009 NE ARG A 67 -7.911 8.412 -11.544 1.00 0.00 N ATOM 1010 CZ ARG A 67 -7.208 9.473 -11.964 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -6.224 9.969 -11.202 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -7.489 10.037 -13.146 1.00 0.00 N ATOM 0 H ARG A 67 -6.726 3.204 -10.906 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.969 5.395 -11.582 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.410 5.199 -10.322 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.338 5.345 -8.943 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.669 7.500 -9.501 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.815 7.221 -11.225 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.454 6.972 -10.091 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.740 8.431 -9.434 1.00 0.00 H new ATOM 0 HE ARG A 67 -8.653 8.060 -12.149 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.010 9.539 -10.302 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.689 10.776 -11.522 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.238 9.659 -13.726 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.954 10.844 -13.466 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.325 3.278 -9.177 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.314 2.827 -8.235 1.00 0.00 C ATOM 1028 C LEU A 68 -2.131 2.237 -9.006 1.00 0.00 C ATOM 1029 O LEU A 68 -0.977 2.445 -8.635 1.00 0.00 O ATOM 1030 CB LEU A 68 -3.924 1.865 -7.214 1.00 0.00 C ATOM 1031 CG LEU A 68 -3.049 1.528 -6.004 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.616 2.149 -4.727 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.858 0.015 -5.871 1.00 0.00 C ATOM 0 H LEU A 68 -5.111 2.639 -9.297 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.930 3.668 -7.657 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.859 2.294 -6.853 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.176 0.936 -7.725 1.00 0.00 H new ATOM 0 HG LEU A 68 -2.063 1.965 -6.163 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.975 1.894 -3.883 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.657 3.233 -4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.620 1.764 -4.550 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.233 -0.198 -5.004 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.829 -0.465 -5.745 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.376 -0.371 -6.769 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.460 1.512 -10.065 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.439 0.891 -10.892 1.00 0.00 C ATOM 1047 C ARG A 69 -0.673 1.955 -11.680 1.00 0.00 C ATOM 1048 O ARG A 69 0.557 1.949 -11.705 1.00 0.00 O ATOM 1049 CB ARG A 69 -2.057 -0.111 -11.870 1.00 0.00 C ATOM 1050 CG ARG A 69 -1.020 -1.136 -12.333 1.00 0.00 C ATOM 1051 CD ARG A 69 -0.547 -0.833 -13.756 1.00 0.00 C ATOM 1052 NE ARG A 69 -0.813 -1.993 -14.636 1.00 0.00 N ATOM 1053 CZ ARG A 69 -2.002 -2.254 -15.195 1.00 0.00 C ATOM 1054 NH1 ARG A 69 -3.042 -1.440 -14.970 1.00 0.00 N ATOM 1055 NH2 ARG A 69 -2.152 -3.330 -15.980 1.00 0.00 N ATOM 0 H ARG A 69 -3.418 1.341 -10.369 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.754 0.361 -10.230 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -2.892 -0.623 -11.392 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.460 0.419 -12.733 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -0.168 -1.129 -11.653 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.450 -2.137 -12.294 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -1.060 0.049 -14.138 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.519 -0.605 -13.753 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.043 -2.634 -14.829 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -2.929 -0.621 -14.373 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -3.947 -1.639 -15.396 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.361 -3.950 -16.152 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -3.057 -3.529 -16.406 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.432 2.844 -12.304 1.00 0.00 N ATOM 1070 CA ALA A 70 -0.839 3.913 -13.091 1.00 0.00 C ATOM 1071 C ALA A 70 0.100 4.733 -12.204 1.00 0.00 C ATOM 1072 O ALA A 70 1.091 5.281 -12.683 1.00 0.00 O ATOM 1073 CB ALA A 70 -1.948 4.765 -13.711 1.00 0.00 C ATOM 0 H ALA A 70 -2.452 2.846 -12.281 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.246 3.504 -13.909 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.504 5.567 -14.301 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.569 4.142 -14.355 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.562 5.194 -12.920 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.246 4.791 -10.926 1.00 0.00 N ATOM 1080 CA TRP A 71 0.554 5.535 -9.968 1.00 0.00 C ATOM 1081 C TRP A 71 1.820 4.725 -9.678 1.00 0.00 C ATOM 1082 O TRP A 71 2.903 5.289 -9.535 1.00 0.00 O ATOM 1083 CB TRP A 71 -0.254 5.851 -8.708 1.00 0.00 C ATOM 1084 CG TRP A 71 0.555 6.540 -7.606 1.00 0.00 C ATOM 1085 CD1 TRP A 71 0.884 7.835 -7.512 1.00 0.00 C ATOM 1086 CD2 TRP A 71 1.127 5.912 -6.440 1.00 0.00 C ATOM 1087 NE1 TRP A 71 1.623 8.088 -6.374 1.00 0.00 N ATOM 1088 CE2 TRP A 71 1.776 6.881 -5.701 1.00 0.00 C ATOM 1089 CE3 TRP A 71 1.098 4.570 -6.022 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 2.443 6.611 -4.501 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 1.770 4.317 -4.820 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.427 5.281 -4.065 1.00 0.00 C ATOM 0 H TRP A 71 -1.069 4.335 -10.532 1.00 0.00 H new ATOM 0 HA TRP A 71 0.846 6.502 -10.378 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -1.096 6.488 -8.979 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.670 4.924 -8.314 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.606 8.587 -8.236 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.989 8.994 -6.081 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.597 3.795 -6.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 2.943 7.387 -3.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 1.778 3.301 -4.454 1.00 0.00 H new ATOM 0 HH2 TRP A 71 2.923 5.005 -3.146 1.00 0.00 H new ATOM 1103 N LEU A 72 1.641 3.414 -9.601 1.00 0.00 N ATOM 1104 CA LEU A 72 2.755 2.521 -9.332 1.00 0.00 C ATOM 1105 C LEU A 72 3.785 2.645 -10.456 1.00 0.00 C ATOM 1106 O LEU A 72 4.980 2.778 -10.195 1.00 0.00 O ATOM 1107 CB LEU A 72 2.254 1.092 -9.110 1.00 0.00 C ATOM 1108 CG LEU A 72 1.518 0.836 -7.794 1.00 0.00 C ATOM 1109 CD1 LEU A 72 0.529 -0.323 -7.936 1.00 0.00 C ATOM 1110 CD2 LEU A 72 2.506 0.609 -6.648 1.00 0.00 C ATOM 0 H LEU A 72 0.741 2.949 -9.720 1.00 0.00 H new ATOM 0 HA LEU A 72 3.257 2.805 -8.407 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.588 0.830 -9.932 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.108 0.417 -9.163 1.00 0.00 H new ATOM 0 HG LEU A 72 0.939 1.726 -7.548 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.019 -0.484 -6.986 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.205 -0.083 -8.706 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.067 -1.228 -8.217 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.956 0.429 -5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.131 -0.255 -6.872 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.135 1.491 -6.530 1.00 0.00 H new ATOM 1122 N ASP A 73 3.285 2.597 -11.682 1.00 0.00 N ATOM 1123 CA ASP A 73 4.148 2.702 -12.846 1.00 0.00 C ATOM 1124 C ASP A 73 4.765 4.100 -12.894 1.00 0.00 C ATOM 1125 O ASP A 73 5.909 4.264 -13.315 1.00 0.00 O ATOM 1126 CB ASP A 73 3.356 2.490 -14.138 1.00 0.00 C ATOM 1127 CG ASP A 73 2.680 1.124 -14.266 1.00 0.00 C ATOM 1128 OD1 ASP A 73 3.299 0.139 -13.808 1.00 0.00 O ATOM 1129 OD2 ASP A 73 1.560 1.094 -14.820 1.00 0.00 O ATOM 0 H ASP A 73 2.293 2.487 -11.894 1.00 0.00 H new ATOM 0 HA ASP A 73 4.919 1.936 -12.765 1.00 0.00 H new ATOM 0 HB2 ASP A 73 2.592 3.264 -14.209 1.00 0.00 H new ATOM 0 HB3 ASP A 73 4.028 2.626 -14.985 1.00 0.00 H new