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= 0.143 K(o=0.4,f=-1.1) USER MOD Set 1.2: A 31 SER OG : rot 87:sc= 0.254 USER MOD Single : A 4 THR OG1 : rot -28:sc= 0.294 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot -25:sc= -0.976 USER MOD Single : A 16 GLN : amide:sc= -0.0109 X(o=-0.011,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.142 K(o=-0.14,f=-0.72) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -155:sc= -0.807 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 6.756 -2.214 -1.295 1.00 0.00 N ATOM 29 CA LEU A 3 5.810 -1.179 -0.918 1.00 0.00 C ATOM 30 C LEU A 3 5.552 -1.255 0.588 1.00 0.00 C ATOM 31 O LEU A 3 6.146 -2.078 1.283 1.00 0.00 O ATOM 32 CB LEU A 3 4.539 -1.280 -1.765 1.00 0.00 C ATOM 33 CG LEU A 3 4.658 -0.794 -3.211 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.649 -1.509 -4.113 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.521 0.727 -3.292 1.00 0.00 C ATOM 0 HA LEU A 3 6.224 -0.192 -1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.216 -2.321 -1.778 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.752 -0.708 -1.274 1.00 0.00 H new ATOM 0 HG LEU A 3 5.654 -1.047 -3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.754 -1.146 -5.135 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.836 -2.583 -4.088 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.638 -1.308 -3.759 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.609 1.045 -4.331 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.548 1.026 -2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.308 1.195 -2.701 1.00 0.00 H new ATOM 47 N THR A 4 4.665 -0.384 1.049 1.00 0.00 N ATOM 48 CA THR A 4 4.321 -0.342 2.460 1.00 0.00 C ATOM 49 C THR A 4 2.930 0.266 2.652 1.00 0.00 C ATOM 50 O THR A 4 2.735 1.460 2.432 1.00 0.00 O ATOM 51 CB THR A 4 5.425 0.423 3.193 1.00 0.00 C ATOM 52 OG1 THR A 4 6.608 -0.320 2.911 1.00 0.00 O ATOM 53 CG2 THR A 4 5.286 0.338 4.714 1.00 0.00 C ATOM 0 H THR A 4 4.175 0.298 0.470 1.00 0.00 H new ATOM 0 HA THR A 4 4.264 -1.345 2.883 1.00 0.00 H new ATOM 0 HB THR A 4 5.408 1.468 2.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.376 -1.260 2.759 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.094 0.898 5.185 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.328 0.761 5.016 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.337 -0.705 5.026 1.00 0.00 H new ATOM 61 N LEU A 5 1.999 -0.584 3.061 1.00 0.00 N ATOM 62 CA LEU A 5 0.632 -0.145 3.285 1.00 0.00 C ATOM 63 C LEU A 5 0.341 -0.147 4.787 1.00 0.00 C ATOM 64 O LEU A 5 0.132 -1.203 5.381 1.00 0.00 O ATOM 65 CB LEU A 5 -0.343 -0.994 2.468 1.00 0.00 C ATOM 66 CG LEU A 5 -1.809 -0.939 2.904 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.540 0.220 2.224 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.505 -2.279 2.659 1.00 0.00 C ATOM 0 H LEU A 5 2.165 -1.574 3.243 1.00 0.00 H new ATOM 0 HA LEU A 5 0.497 0.879 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.282 -0.680 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.012 -2.032 2.508 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.839 -0.753 3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.580 0.236 2.551 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.060 1.161 2.493 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.502 0.090 1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.545 -2.212 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.466 -2.521 1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.001 -3.060 3.228 1.00 0.00 H new ATOM 80 N TYR A 6 0.336 1.049 5.357 1.00 0.00 N ATOM 81 CA TYR A 6 0.073 1.199 6.779 1.00 0.00 C ATOM 82 C TYR A 6 -1.348 0.749 7.124 1.00 0.00 C ATOM 83 O TYR A 6 -2.306 1.146 6.463 1.00 0.00 O ATOM 84 CB TYR A 6 0.209 2.693 7.077 1.00 0.00 C ATOM 85 CG TYR A 6 1.610 3.254 6.824 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.672 2.830 7.597 1.00 0.00 C ATOM 87 CD2 TYR A 6 1.811 4.183 5.824 1.00 0.00 C ATOM 88 CE1 TYR A 6 3.991 3.357 7.359 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.130 4.710 5.586 1.00 0.00 C ATOM 90 CZ TYR A 6 4.155 4.271 6.365 1.00 0.00 C ATOM 91 OH TYR A 6 5.400 4.770 6.140 1.00 0.00 O ATOM 0 H TYR A 6 0.510 1.923 4.861 1.00 0.00 H new ATOM 0 HA TYR A 6 0.764 0.592 7.364 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.507 3.242 6.465 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.060 2.871 8.118 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.514 2.103 8.380 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.980 4.515 5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.831 3.034 7.956 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.301 5.438 4.806 1.00 0.00 H new ATOM 0 HH TYR A 6 5.366 5.411 5.400 1.00 0.00 H new ATOM 101 N GLN A 7 -1.439 -0.074 8.159 1.00 0.00 N ATOM 102 CA GLN A 7 -2.726 -0.582 8.600 1.00 0.00 C ATOM 103 C GLN A 7 -2.607 -1.186 10.001 1.00 0.00 C ATOM 104 O GLN A 7 -1.529 -1.619 10.404 1.00 0.00 O ATOM 105 CB GLN A 7 -3.281 -1.606 7.607 1.00 0.00 C ATOM 106 CG GLN A 7 -2.380 -2.840 7.532 1.00 0.00 C ATOM 107 CD GLN A 7 -3.094 -4.075 8.086 1.00 0.00 C ATOM 108 OE1 GLN A 7 -3.989 -3.988 8.911 1.00 0.00 O ATOM 109 NE2 GLN A 7 -2.650 -5.225 7.589 1.00 0.00 N ATOM 0 H GLN A 7 -0.642 -0.401 8.705 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.428 0.251 8.643 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.286 -1.903 7.908 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.365 -1.152 6.620 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.087 -3.018 6.497 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.465 -2.661 8.096 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.897 -5.226 6.901 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.062 -6.106 7.896 1.00 0.00 H new ATOM 118 N ARG A 8 -3.730 -1.195 10.704 1.00 0.00 N ATOM 119 CA ARG A 8 -3.765 -1.738 12.051 1.00 0.00 C ATOM 120 C ARG A 8 -5.008 -2.611 12.240 1.00 0.00 C ATOM 121 O ARG A 8 -6.133 -2.118 12.171 1.00 0.00 O ATOM 122 CB ARG A 8 -3.772 -0.620 13.096 1.00 0.00 C ATOM 123 CG ARG A 8 -4.069 -1.175 14.490 1.00 0.00 C ATOM 124 CD ARG A 8 -5.432 -0.693 14.993 1.00 0.00 C ATOM 125 NE ARG A 8 -5.626 -1.106 16.401 1.00 0.00 N ATOM 126 CZ ARG A 8 -6.544 -0.574 17.220 1.00 0.00 C ATOM 127 NH1 ARG A 8 -7.356 0.395 16.776 1.00 0.00 N ATOM 128 NH2 ARG A 8 -6.649 -1.011 18.482 1.00 0.00 N ATOM 0 H ARG A 8 -4.622 -0.835 10.366 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.868 -2.342 12.188 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.806 -0.115 13.100 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.521 0.126 12.831 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.052 -2.265 14.463 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.289 -0.861 15.184 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.496 0.392 14.911 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.226 -1.107 14.371 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.024 -1.841 16.771 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.275 0.727 15.815 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.055 0.800 17.399 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.030 -1.748 18.819 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.348 -0.606 19.105 1.00 0.00 H new ATOM 194 N LEU A 13 -12.004 -0.957 5.527 1.00 0.00 N ATOM 195 CA LEU A 13 -11.419 0.133 4.766 1.00 0.00 C ATOM 196 C LEU A 13 -10.068 -0.312 4.202 1.00 0.00 C ATOM 197 O LEU A 13 -9.729 0.012 3.065 1.00 0.00 O ATOM 198 CB LEU A 13 -11.341 1.401 5.620 1.00 0.00 C ATOM 199 CG LEU A 13 -11.376 2.726 4.857 1.00 0.00 C ATOM 200 CD1 LEU A 13 -12.812 3.121 4.509 1.00 0.00 C ATOM 201 CD2 LEU A 13 -10.651 3.826 5.635 1.00 0.00 C ATOM 0 HA LEU A 13 -12.052 0.387 3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.170 1.390 6.328 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.422 1.365 6.205 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.842 2.592 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.808 4.067 3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.261 2.348 3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -13.391 3.231 5.426 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.691 4.758 5.070 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.134 3.967 6.602 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.611 3.538 5.788 1.00 0.00 H new ATOM 213 N CYS A 14 -9.333 -1.048 5.023 1.00 0.00 N ATOM 214 CA CYS A 14 -8.027 -1.541 4.620 1.00 0.00 C ATOM 215 C CYS A 14 -8.232 -2.672 3.610 1.00 0.00 C ATOM 216 O CYS A 14 -7.557 -2.720 2.582 1.00 0.00 O ATOM 217 CB CYS A 14 -7.198 -1.993 5.823 1.00 0.00 C ATOM 218 SG CYS A 14 -5.481 -2.351 5.301 1.00 0.00 S ATOM 0 H CYS A 14 -9.617 -1.315 5.966 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.459 -0.736 4.153 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.200 -1.217 6.588 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.644 -2.882 6.269 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.466 -2.658 4.038 1.00 0.00 H new ATOM 224 N ASP A 15 -9.165 -3.553 3.938 1.00 0.00 N ATOM 225 CA ASP A 15 -9.466 -4.681 3.072 1.00 0.00 C ATOM 226 C ASP A 15 -9.707 -4.175 1.648 1.00 0.00 C ATOM 227 O ASP A 15 -9.139 -4.703 0.693 1.00 0.00 O ATOM 228 CB ASP A 15 -10.730 -5.408 3.535 1.00 0.00 C ATOM 229 CG ASP A 15 -10.602 -6.930 3.629 1.00 0.00 C ATOM 230 OD1 ASP A 15 -9.749 -7.475 2.895 1.00 0.00 O ATOM 231 OD2 ASP A 15 -11.359 -7.514 4.434 1.00 0.00 O ATOM 0 H ASP A 15 -9.723 -3.509 4.791 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.621 -5.368 3.107 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.016 -5.021 4.513 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.541 -5.168 2.848 1.00 0.00 H new ATOM 236 N GLN A 16 -10.549 -3.156 1.550 1.00 0.00 N ATOM 237 CA GLN A 16 -10.871 -2.573 0.259 1.00 0.00 C ATOM 238 C GLN A 16 -9.605 -2.038 -0.412 1.00 0.00 C ATOM 239 O GLN A 16 -9.467 -2.111 -1.633 1.00 0.00 O ATOM 240 CB GLN A 16 -11.924 -1.472 0.403 1.00 0.00 C ATOM 241 CG GLN A 16 -13.335 -2.036 0.229 1.00 0.00 C ATOM 242 CD GLN A 16 -14.186 -1.121 -0.654 1.00 0.00 C ATOM 243 OE1 GLN A 16 -13.975 -0.996 -1.849 1.00 0.00 O ATOM 244 NE2 GLN A 16 -15.158 -0.490 -0.001 1.00 0.00 N ATOM 0 H GLN A 16 -11.018 -2.720 2.344 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.293 -3.352 -0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.834 -1.004 1.383 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.746 -0.694 -0.339 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -13.281 -3.030 -0.216 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.808 -2.149 1.204 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -15.280 -0.639 1.001 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -15.781 0.143 -0.502 1.00 0.00 H new ATOM 253 N ALA A 17 -8.713 -1.511 0.413 1.00 0.00 N ATOM 254 CA ALA A 17 -7.463 -0.964 -0.086 1.00 0.00 C ATOM 255 C ALA A 17 -6.627 -2.089 -0.698 1.00 0.00 C ATOM 256 O ALA A 17 -6.043 -1.922 -1.767 1.00 0.00 O ATOM 257 CB ALA A 17 -6.731 -0.244 1.049 1.00 0.00 C ATOM 0 H ALA A 17 -8.831 -1.451 1.424 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.651 -0.230 -0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.793 0.166 0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.355 0.565 1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.523 -0.950 1.853 1.00 0.00 H new ATOM 263 N VAL A 18 -6.596 -3.210 0.007 1.00 0.00 N ATOM 264 CA VAL A 18 -5.840 -4.363 -0.453 1.00 0.00 C ATOM 265 C VAL A 18 -6.393 -4.823 -1.804 1.00 0.00 C ATOM 266 O VAL A 18 -5.640 -5.280 -2.663 1.00 0.00 O ATOM 267 CB VAL A 18 -5.866 -5.464 0.609 1.00 0.00 C ATOM 268 CG1 VAL A 18 -5.095 -6.699 0.138 1.00 0.00 C ATOM 269 CG2 VAL A 18 -5.318 -4.952 1.943 1.00 0.00 C ATOM 0 H VAL A 18 -7.082 -3.345 0.894 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.793 -4.099 -0.602 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.905 -5.756 0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.129 -7.466 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.548 -7.084 -0.775 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.058 -6.427 -0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.348 -5.754 2.680 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.289 -4.619 1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.927 -4.117 2.290 1.00 0.00 H new ATOM 279 N GLU A 19 -7.703 -4.686 -1.949 1.00 0.00 N ATOM 280 CA GLU A 19 -8.364 -5.082 -3.180 1.00 0.00 C ATOM 281 C GLU A 19 -7.792 -4.301 -4.365 1.00 0.00 C ATOM 282 O GLU A 19 -7.407 -4.890 -5.374 1.00 0.00 O ATOM 283 CB GLU A 19 -9.878 -4.888 -3.076 1.00 0.00 C ATOM 284 CG GLU A 19 -10.625 -6.137 -3.551 1.00 0.00 C ATOM 285 CD GLU A 19 -11.248 -5.911 -4.930 1.00 0.00 C ATOM 286 OE1 GLU A 19 -11.961 -4.894 -5.071 1.00 0.00 O ATOM 287 OE2 GLU A 19 -10.996 -6.760 -5.812 1.00 0.00 O ATOM 0 H GLU A 19 -8.324 -4.306 -1.234 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.177 -6.143 -3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.150 -4.668 -2.044 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.180 -4.029 -3.675 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.938 -6.982 -3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.404 -6.394 -2.834 1.00 0.00 H new ATOM 294 N ALA A 20 -7.754 -2.987 -4.203 1.00 0.00 N ATOM 295 CA ALA A 20 -7.235 -2.119 -5.247 1.00 0.00 C ATOM 296 C ALA A 20 -5.822 -2.569 -5.623 1.00 0.00 C ATOM 297 O ALA A 20 -5.463 -2.583 -6.799 1.00 0.00 O ATOM 298 CB ALA A 20 -7.276 -0.666 -4.770 1.00 0.00 C ATOM 0 H ALA A 20 -8.074 -2.502 -3.365 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.852 -2.186 -6.143 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.887 -0.015 -5.553 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.305 -0.386 -4.544 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.666 -0.560 -3.873 1.00 0.00 H new ATOM 304 N LEU A 21 -5.058 -2.926 -4.601 1.00 0.00 N ATOM 305 CA LEU A 21 -3.692 -3.376 -4.810 1.00 0.00 C ATOM 306 C LEU A 21 -3.694 -4.583 -5.749 1.00 0.00 C ATOM 307 O LEU A 21 -3.031 -4.569 -6.785 1.00 0.00 O ATOM 308 CB LEU A 21 -3.005 -3.642 -3.469 1.00 0.00 C ATOM 309 CG LEU A 21 -1.972 -2.603 -3.027 1.00 0.00 C ATOM 310 CD1 LEU A 21 -2.104 -2.299 -1.533 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.555 -3.047 -3.397 1.00 0.00 C ATOM 0 H LEU A 21 -5.359 -2.913 -3.626 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.105 -2.596 -5.295 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.772 -3.713 -2.698 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.514 -4.614 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.170 -1.675 -3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.358 -1.558 -1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.101 -1.909 -1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.947 -3.213 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.160 -2.291 -3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.330 -3.994 -2.906 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.484 -3.173 -4.477 1.00 0.00 H new ATOM 323 N ALA A 22 -4.448 -5.599 -5.354 1.00 0.00 N ATOM 324 CA ALA A 22 -4.546 -6.811 -6.148 1.00 0.00 C ATOM 325 C ALA A 22 -5.048 -6.459 -7.550 1.00 0.00 C ATOM 326 O ALA A 22 -4.488 -6.914 -8.546 1.00 0.00 O ATOM 327 CB ALA A 22 -5.457 -7.815 -5.438 1.00 0.00 C ATOM 0 H ALA A 22 -4.997 -5.607 -4.494 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.567 -7.278 -6.256 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.530 -8.725 -6.034 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.041 -8.055 -4.459 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.449 -7.381 -5.314 1.00 0.00 H new ATOM 333 N GLN A 23 -6.098 -5.651 -7.582 1.00 0.00 N ATOM 334 CA GLN A 23 -6.681 -5.233 -8.845 1.00 0.00 C ATOM 335 C GLN A 23 -5.629 -4.536 -9.711 1.00 0.00 C ATOM 336 O GLN A 23 -5.552 -4.777 -10.914 1.00 0.00 O ATOM 337 CB GLN A 23 -7.891 -4.325 -8.616 1.00 0.00 C ATOM 338 CG GLN A 23 -9.123 -5.143 -8.221 1.00 0.00 C ATOM 339 CD GLN A 23 -10.337 -4.749 -9.066 1.00 0.00 C ATOM 340 OE1 GLN A 23 -10.238 -4.477 -10.251 1.00 0.00 O ATOM 341 NE2 GLN A 23 -11.483 -4.733 -8.392 1.00 0.00 N ATOM 0 H GLN A 23 -6.560 -5.275 -6.754 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.028 -6.121 -9.374 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.664 -3.601 -7.833 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.102 -3.758 -9.523 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.915 -6.205 -8.350 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.344 -4.987 -7.165 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.495 -4.972 -7.400 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -12.350 -4.482 -8.867 1.00 0.00 H new ATOM 350 N ALA A 24 -4.846 -3.686 -9.064 1.00 0.00 N ATOM 351 CA ALA A 24 -3.802 -2.952 -9.760 1.00 0.00 C ATOM 352 C ALA A 24 -2.651 -3.904 -10.091 1.00 0.00 C ATOM 353 O ALA A 24 -1.742 -3.547 -10.840 1.00 0.00 O ATOM 354 CB ALA A 24 -3.351 -1.768 -8.902 1.00 0.00 C ATOM 0 H ALA A 24 -4.913 -3.489 -8.065 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.178 -2.548 -10.700 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.568 -1.218 -9.424 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.199 -1.108 -8.719 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.965 -2.134 -7.951 1.00 0.00 H new ATOM 360 N ARG A 25 -2.727 -5.096 -9.518 1.00 0.00 N ATOM 361 CA ARG A 25 -1.702 -6.101 -9.743 1.00 0.00 C ATOM 362 C ARG A 25 -0.334 -5.571 -9.310 1.00 0.00 C ATOM 363 O ARG A 25 0.669 -5.807 -9.983 1.00 0.00 O ATOM 364 CB ARG A 25 -1.641 -6.505 -11.218 1.00 0.00 C ATOM 365 CG ARG A 25 -2.520 -7.728 -11.488 1.00 0.00 C ATOM 366 CD ARG A 25 -1.670 -8.938 -11.879 1.00 0.00 C ATOM 367 NE ARG A 25 -2.311 -9.668 -12.996 1.00 0.00 N ATOM 368 CZ ARG A 25 -3.254 -10.607 -12.837 1.00 0.00 C ATOM 369 NH1 ARG A 25 -3.671 -10.936 -11.607 1.00 0.00 N ATOM 370 NH2 ARG A 25 -3.780 -11.217 -13.908 1.00 0.00 N ATOM 0 H ARG A 25 -3.483 -5.389 -8.898 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.961 -6.977 -9.148 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.969 -5.673 -11.841 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.610 -6.725 -11.496 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.106 -7.963 -10.599 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.227 -7.503 -12.286 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.672 -8.612 -12.172 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.550 -9.601 -11.022 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.017 -9.442 -13.946 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.271 -10.472 -10.792 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.389 -11.651 -11.486 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.463 -10.967 -14.845 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.498 -11.932 -13.787 1.00 0.00 H new ATOM 384 N ALA A 26 -0.336 -4.865 -8.189 1.00 0.00 N ATOM 385 CA ALA A 26 0.892 -4.300 -7.658 1.00 0.00 C ATOM 386 C ALA A 26 1.917 -5.417 -7.456 1.00 0.00 C ATOM 387 O ALA A 26 2.982 -5.407 -8.073 1.00 0.00 O ATOM 388 CB ALA A 26 0.589 -3.545 -6.362 1.00 0.00 C ATOM 0 H ALA A 26 -1.169 -4.671 -7.634 1.00 0.00 H new ATOM 0 HA ALA A 26 1.319 -3.584 -8.360 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.511 -3.121 -5.964 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.121 -2.743 -6.565 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.161 -4.232 -5.632 1.00 0.00 H new ATOM 394 N GLY A 27 1.561 -6.354 -6.590 1.00 0.00 N ATOM 395 CA GLY A 27 2.436 -7.477 -6.299 1.00 0.00 C ATOM 396 C GLY A 27 2.501 -7.746 -4.794 1.00 0.00 C ATOM 397 O GLY A 27 1.484 -7.688 -4.105 1.00 0.00 O ATOM 0 H GLY A 27 0.678 -6.359 -6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.076 -8.367 -6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.437 -7.271 -6.679 1.00 0.00 H new ATOM 401 N ALA A 28 3.707 -8.034 -4.328 1.00 0.00 N ATOM 402 CA ALA A 28 3.918 -8.312 -2.918 1.00 0.00 C ATOM 403 C ALA A 28 4.359 -7.030 -2.210 1.00 0.00 C ATOM 404 O ALA A 28 4.920 -6.132 -2.836 1.00 0.00 O ATOM 405 CB ALA A 28 4.939 -9.442 -2.767 1.00 0.00 C ATOM 0 H ALA A 28 4.549 -8.081 -4.902 1.00 0.00 H new ATOM 0 HA ALA A 28 2.992 -8.645 -2.450 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.097 -9.650 -1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.565 -10.339 -3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.883 -9.143 -3.223 1.00 0.00 H new ATOM 411 N PHE A 29 4.088 -6.984 -0.913 1.00 0.00 N ATOM 412 CA PHE A 29 4.449 -5.826 -0.114 1.00 0.00 C ATOM 413 C PHE A 29 4.562 -6.196 1.367 1.00 0.00 C ATOM 414 O PHE A 29 4.338 -7.346 1.742 1.00 0.00 O ATOM 415 CB PHE A 29 3.331 -4.796 -0.286 1.00 0.00 C ATOM 416 CG PHE A 29 1.927 -5.356 -0.048 1.00 0.00 C ATOM 417 CD1 PHE A 29 1.537 -5.701 1.209 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.070 -5.509 -1.092 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.234 -6.220 1.430 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.233 -6.029 -0.871 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.623 -6.374 0.386 1.00 0.00 C ATOM 0 H PHE A 29 3.623 -7.730 -0.396 1.00 0.00 H new ATOM 0 HA PHE A 29 5.414 -5.436 -0.439 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.503 -3.970 0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.381 -4.385 -1.294 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.218 -5.580 2.038 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.380 -5.235 -2.090 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.076 -6.493 2.428 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.914 -6.151 -1.700 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.613 -6.770 0.554 1.00 0.00 H new ATOM 431 N PHE A 30 4.908 -5.199 2.168 1.00 0.00 N ATOM 432 CA PHE A 30 5.053 -5.405 3.599 1.00 0.00 C ATOM 433 C PHE A 30 4.037 -4.567 4.379 1.00 0.00 C ATOM 434 O PHE A 30 3.747 -3.432 4.007 1.00 0.00 O ATOM 435 CB PHE A 30 6.465 -4.953 3.976 1.00 0.00 C ATOM 436 CG PHE A 30 7.576 -5.806 3.360 1.00 0.00 C ATOM 437 CD1 PHE A 30 7.787 -7.073 3.805 1.00 0.00 C ATOM 438 CD2 PHE A 30 8.353 -5.296 2.367 1.00 0.00 C ATOM 439 CE1 PHE A 30 8.818 -7.865 3.234 1.00 0.00 C ATOM 440 CE2 PHE A 30 9.384 -6.088 1.795 1.00 0.00 C ATOM 441 CZ PHE A 30 9.595 -7.355 2.240 1.00 0.00 C ATOM 0 H PHE A 30 5.092 -4.246 1.853 1.00 0.00 H new ATOM 0 HA PHE A 30 4.883 -6.454 3.843 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.600 -3.918 3.663 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.565 -4.973 5.061 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.170 -7.478 4.594 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.186 -4.289 2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 30 8.985 -8.871 3.588 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.001 -5.683 1.006 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.379 -7.957 1.805 1.00 0.00 H new ATOM 451 N SER A 31 3.524 -5.161 5.447 1.00 0.00 N ATOM 452 CA SER A 31 2.548 -4.484 6.283 1.00 0.00 C ATOM 453 C SER A 31 3.250 -3.786 7.449 1.00 0.00 C ATOM 454 O SER A 31 4.220 -4.309 7.996 1.00 0.00 O ATOM 455 CB SER A 31 1.497 -5.464 6.806 1.00 0.00 C ATOM 456 OG SER A 31 0.190 -4.895 6.810 1.00 0.00 O ATOM 0 H SER A 31 3.766 -6.104 5.752 1.00 0.00 H new ATOM 0 HA SER A 31 2.038 -3.736 5.675 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.499 -6.362 6.188 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.761 -5.773 7.818 1.00 0.00 H new ATOM 0 HG SER A 31 -0.229 -5.032 5.935 1.00 0.00 H new ATOM 462 N VAL A 32 2.734 -2.616 7.795 1.00 0.00 N ATOM 463 CA VAL A 32 3.300 -1.842 8.887 1.00 0.00 C ATOM 464 C VAL A 32 2.168 -1.298 9.761 1.00 0.00 C ATOM 465 O VAL A 32 1.230 -0.683 9.257 1.00 0.00 O ATOM 466 CB VAL A 32 4.207 -0.742 8.332 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.670 0.200 9.446 1.00 0.00 C ATOM 468 CG2 VAL A 32 5.403 -1.341 7.589 1.00 0.00 C ATOM 0 H VAL A 32 1.930 -2.185 7.339 1.00 0.00 H new ATOM 0 HA VAL A 32 3.925 -2.473 9.519 1.00 0.00 H new ATOM 0 HB VAL A 32 3.627 -0.158 7.618 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.313 0.973 9.025 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.802 0.665 9.913 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.225 -0.366 10.194 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.032 -0.538 7.204 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.983 -1.960 8.273 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.047 -1.952 6.759 1.00 0.00 H new ATOM 478 N PHE A 33 2.293 -1.546 11.057 1.00 0.00 N ATOM 479 CA PHE A 33 1.293 -1.089 12.006 1.00 0.00 C ATOM 480 C PHE A 33 1.649 0.293 12.557 1.00 0.00 C ATOM 481 O PHE A 33 2.741 0.491 13.087 1.00 0.00 O ATOM 482 CB PHE A 33 1.277 -2.095 13.159 1.00 0.00 C ATOM 483 CG PHE A 33 1.160 -3.554 12.710 1.00 0.00 C ATOM 484 CD1 PHE A 33 -0.015 -4.018 12.208 1.00 0.00 C ATOM 485 CD2 PHE A 33 2.232 -4.385 12.814 1.00 0.00 C ATOM 486 CE1 PHE A 33 -0.123 -5.372 11.792 1.00 0.00 C ATOM 487 CE2 PHE A 33 2.123 -5.738 12.398 1.00 0.00 C ATOM 488 CZ PHE A 33 0.948 -6.203 11.896 1.00 0.00 C ATOM 0 H PHE A 33 3.072 -2.058 11.472 1.00 0.00 H new ATOM 0 HA PHE A 33 0.322 -1.016 11.516 1.00 0.00 H new ATOM 0 HB2 PHE A 33 2.190 -1.977 13.743 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.443 -1.861 13.820 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.866 -3.358 12.126 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.165 -4.016 13.213 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -1.056 -5.741 11.393 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.974 -6.398 12.480 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.865 -7.232 11.580 1.00 0.00 H new ATOM 498 N ILE A 34 0.707 1.214 12.412 1.00 0.00 N ATOM 499 CA ILE A 34 0.909 2.572 12.887 1.00 0.00 C ATOM 500 C ILE A 34 0.797 2.595 14.413 1.00 0.00 C ATOM 501 O ILE A 34 1.202 3.563 15.054 1.00 0.00 O ATOM 502 CB ILE A 34 -0.053 3.533 12.186 1.00 0.00 C ATOM 503 CG1 ILE A 34 -1.479 3.366 12.715 1.00 0.00 C ATOM 504 CG2 ILE A 34 0.018 3.368 10.666 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.133 4.726 12.964 1.00 0.00 C ATOM 0 H ILE A 34 -0.198 1.046 11.972 1.00 0.00 H new ATOM 0 HA ILE A 34 1.911 2.919 12.634 1.00 0.00 H new ATOM 0 HB ILE A 34 0.257 4.553 12.414 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.073 2.799 11.998 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.462 2.791 13.641 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.675 4.063 10.192 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.032 3.577 10.324 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.252 2.346 10.398 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.146 4.579 13.340 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.550 5.281 13.699 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.170 5.288 12.031 1.00 0.00 H new ATOM 517 N ASP A 35 0.244 1.517 14.950 1.00 0.00 N ATOM 518 CA ASP A 35 0.074 1.401 16.389 1.00 0.00 C ATOM 519 C ASP A 35 1.438 1.522 17.071 1.00 0.00 C ATOM 520 O ASP A 35 2.456 1.123 16.507 1.00 0.00 O ATOM 521 CB ASP A 35 -0.524 0.044 16.765 1.00 0.00 C ATOM 522 CG ASP A 35 0.481 -1.106 16.844 1.00 0.00 C ATOM 523 OD1 ASP A 35 1.348 -1.164 15.946 1.00 0.00 O ATOM 524 OD2 ASP A 35 0.359 -1.902 17.800 1.00 0.00 O ATOM 0 H ASP A 35 -0.092 0.716 14.415 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.599 2.194 16.714 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.022 0.138 17.730 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.291 -0.213 16.034 1.00 0.00 H new ATOM 529 N ASP A 36 1.415 2.074 18.275 1.00 0.00 N ATOM 530 CA ASP A 36 2.637 2.252 19.040 1.00 0.00 C ATOM 531 C ASP A 36 3.348 3.523 18.569 1.00 0.00 C ATOM 532 O ASP A 36 3.673 4.392 19.376 1.00 0.00 O ATOM 533 CB ASP A 36 3.591 1.074 18.837 1.00 0.00 C ATOM 534 CG ASP A 36 4.444 0.714 20.055 1.00 0.00 C ATOM 535 OD1 ASP A 36 4.201 1.325 21.118 1.00 0.00 O ATOM 536 OD2 ASP A 36 5.321 -0.163 19.895 1.00 0.00 O ATOM 0 H ASP A 36 0.569 2.404 18.740 1.00 0.00 H new ATOM 0 HA ASP A 36 2.368 2.320 20.094 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.008 0.199 18.550 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.254 1.303 18.003 1.00 0.00 H new ATOM 541 N ASP A 37 3.569 3.589 17.264 1.00 0.00 N ATOM 542 CA ASP A 37 4.235 4.739 16.676 1.00 0.00 C ATOM 543 C ASP A 37 3.293 5.944 16.714 1.00 0.00 C ATOM 544 O ASP A 37 2.624 6.244 15.726 1.00 0.00 O ATOM 545 CB ASP A 37 4.605 4.473 15.215 1.00 0.00 C ATOM 546 CG ASP A 37 5.564 3.302 14.993 1.00 0.00 C ATOM 547 OD1 ASP A 37 5.113 2.154 15.195 1.00 0.00 O ATOM 548 OD2 ASP A 37 6.726 3.582 14.627 1.00 0.00 O ATOM 0 H ASP A 37 3.299 2.865 16.598 1.00 0.00 H new ATOM 0 HA ASP A 37 5.142 4.933 17.248 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.690 4.285 14.653 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.055 5.375 14.800 1.00 0.00 H new ATOM 553 N ALA A 38 3.271 6.601 17.864 1.00 0.00 N ATOM 554 CA ALA A 38 2.422 7.767 18.043 1.00 0.00 C ATOM 555 C ALA A 38 2.678 8.759 16.907 1.00 0.00 C ATOM 556 O ALA A 38 1.747 9.385 16.403 1.00 0.00 O ATOM 557 CB ALA A 38 2.680 8.379 19.422 1.00 0.00 C ATOM 0 H ALA A 38 3.827 6.349 18.681 1.00 0.00 H new ATOM 0 HA ALA A 38 1.370 7.486 18.003 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.044 9.254 19.557 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.455 7.644 20.194 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.726 8.676 19.498 1.00 0.00 H new ATOM 563 N ALA A 39 3.946 8.872 16.538 1.00 0.00 N ATOM 564 CA ALA A 39 4.336 9.777 15.470 1.00 0.00 C ATOM 565 C ALA A 39 3.563 9.423 14.199 1.00 0.00 C ATOM 566 O ALA A 39 3.028 10.305 13.528 1.00 0.00 O ATOM 567 CB ALA A 39 5.851 9.707 15.270 1.00 0.00 C ATOM 0 H ALA A 39 4.716 8.352 16.959 1.00 0.00 H new ATOM 0 HA ALA A 39 4.088 10.806 15.730 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.144 10.386 14.469 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.354 9.996 16.193 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.136 8.689 15.005 1.00 0.00 H new ATOM 573 N LEU A 40 3.528 8.132 13.906 1.00 0.00 N ATOM 574 CA LEU A 40 2.829 7.650 12.726 1.00 0.00 C ATOM 575 C LEU A 40 1.320 7.793 12.939 1.00 0.00 C ATOM 576 O LEU A 40 0.576 8.035 11.990 1.00 0.00 O ATOM 577 CB LEU A 40 3.270 6.225 12.386 1.00 0.00 C ATOM 578 CG LEU A 40 4.758 6.038 12.085 1.00 0.00 C ATOM 579 CD1 LEU A 40 5.139 4.556 12.104 1.00 0.00 C ATOM 580 CD2 LEU A 40 5.140 6.711 10.766 1.00 0.00 C ATOM 0 H LEU A 40 3.972 7.404 14.465 1.00 0.00 H new ATOM 0 HA LEU A 40 3.088 8.254 11.857 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.004 5.575 13.219 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.699 5.886 11.522 1.00 0.00 H new ATOM 0 HG LEU A 40 5.330 6.528 12.873 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.202 4.451 11.887 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.926 4.138 13.088 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.560 4.022 11.350 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.203 6.563 10.576 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.562 6.272 9.953 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.928 7.778 10.827 1.00 0.00 H new ATOM 592 N GLU A 41 0.914 7.638 14.191 1.00 0.00 N ATOM 593 CA GLU A 41 -0.492 7.746 14.540 1.00 0.00 C ATOM 594 C GLU A 41 -0.982 9.181 14.331 1.00 0.00 C ATOM 595 O GLU A 41 -2.032 9.400 13.731 1.00 0.00 O ATOM 596 CB GLU A 41 -0.736 7.287 15.979 1.00 0.00 C ATOM 597 CG GLU A 41 -0.594 5.769 16.102 1.00 0.00 C ATOM 598 CD GLU A 41 -1.935 5.119 16.450 1.00 0.00 C ATOM 599 OE1 GLU A 41 -2.964 5.662 15.994 1.00 0.00 O ATOM 600 OE2 GLU A 41 -1.900 4.095 17.165 1.00 0.00 O ATOM 0 H GLU A 41 1.534 7.439 14.976 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.062 7.089 13.882 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.027 7.777 16.646 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.734 7.589 16.297 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.219 5.358 15.165 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.140 5.530 16.871 1.00 0.00 H new ATOM 607 N SER A 42 -0.197 10.120 14.839 1.00 0.00 N ATOM 608 CA SER A 42 -0.537 11.527 14.715 1.00 0.00 C ATOM 609 C SER A 42 -0.354 11.984 13.267 1.00 0.00 C ATOM 610 O SER A 42 -1.044 12.893 12.807 1.00 0.00 O ATOM 611 CB SER A 42 0.314 12.384 15.654 1.00 0.00 C ATOM 612 OG SER A 42 -0.486 13.220 16.486 1.00 0.00 O ATOM 0 H SER A 42 0.673 9.934 15.337 1.00 0.00 H new ATOM 0 HA SER A 42 -1.582 11.653 14.999 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.931 11.736 16.277 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.993 13.001 15.066 1.00 0.00 H new ATOM 0 HG SER A 42 0.094 13.750 17.072 1.00 0.00 H new ATOM 618 N ALA A 43 0.579 11.334 12.588 1.00 0.00 N ATOM 619 CA ALA A 43 0.861 11.663 11.201 1.00 0.00 C ATOM 620 C ALA A 43 -0.276 11.147 10.317 1.00 0.00 C ATOM 621 O ALA A 43 -0.729 11.845 9.412 1.00 0.00 O ATOM 622 CB ALA A 43 2.219 11.079 10.804 1.00 0.00 C ATOM 0 H ALA A 43 1.150 10.581 12.972 1.00 0.00 H new ATOM 0 HA ALA A 43 0.918 12.743 11.067 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.431 11.326 9.764 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.996 11.499 11.442 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.198 9.996 10.923 1.00 0.00 H new ATOM 628 N TYR A 44 -0.705 9.928 10.611 1.00 0.00 N ATOM 629 CA TYR A 44 -1.781 9.311 9.855 1.00 0.00 C ATOM 630 C TYR A 44 -3.085 9.312 10.655 1.00 0.00 C ATOM 631 O TYR A 44 -4.013 10.054 10.336 1.00 0.00 O ATOM 632 CB TYR A 44 -1.348 7.864 9.610 1.00 0.00 C ATOM 633 CG TYR A 44 -0.200 7.719 8.609 1.00 0.00 C ATOM 634 CD1 TYR A 44 -0.310 8.270 7.349 1.00 0.00 C ATOM 635 CD2 TYR A 44 0.945 7.036 8.967 1.00 0.00 C ATOM 636 CE1 TYR A 44 0.771 8.133 6.407 1.00 0.00 C ATOM 637 CE2 TYR A 44 2.025 6.900 8.025 1.00 0.00 C ATOM 638 CZ TYR A 44 1.885 7.455 6.792 1.00 0.00 C ATOM 639 OH TYR A 44 2.906 7.326 5.902 1.00 0.00 O ATOM 0 H TYR A 44 -0.327 9.351 11.362 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.961 9.857 8.929 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.047 7.420 10.559 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.205 7.295 9.249 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.206 8.804 7.069 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.030 6.604 9.953 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.698 8.559 5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.927 6.369 8.292 1.00 0.00 H new ATOM 0 HH TYR A 44 3.436 6.532 6.125 1.00 0.00 H new ATOM 649 N GLY A 45 -3.114 8.473 11.680 1.00 0.00 N ATOM 650 CA GLY A 45 -4.289 8.368 12.529 1.00 0.00 C ATOM 651 C GLY A 45 -5.514 7.939 11.718 1.00 0.00 C ATOM 652 O GLY A 45 -5.873 6.763 11.706 1.00 0.00 O ATOM 0 H GLY A 45 -2.343 7.859 11.942 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.104 7.646 13.325 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.483 9.328 13.008 1.00 0.00 H new ATOM 656 N LEU A 46 -6.121 8.917 11.062 1.00 0.00 N ATOM 657 CA LEU A 46 -7.298 8.655 10.251 1.00 0.00 C ATOM 658 C LEU A 46 -6.863 8.124 8.884 1.00 0.00 C ATOM 659 O LEU A 46 -7.574 7.333 8.266 1.00 0.00 O ATOM 660 CB LEU A 46 -8.182 9.901 10.173 1.00 0.00 C ATOM 661 CG LEU A 46 -9.308 9.991 11.206 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.350 8.894 10.978 1.00 0.00 C ATOM 663 CD2 LEU A 46 -8.748 9.964 12.630 1.00 0.00 C ATOM 0 H LEU A 46 -5.820 9.892 11.075 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.914 7.883 10.712 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.547 10.780 10.280 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.624 9.947 9.178 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.815 10.947 11.077 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.139 8.980 11.725 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.780 9.002 9.982 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.874 7.917 11.064 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.568 10.029 13.345 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.202 9.034 12.789 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.075 10.809 12.772 1.00 0.00 H new ATOM 675 N ARG A 47 -5.696 8.579 8.452 1.00 0.00 N ATOM 676 CA ARG A 47 -5.158 8.159 7.169 1.00 0.00 C ATOM 677 C ARG A 47 -4.290 6.910 7.341 1.00 0.00 C ATOM 678 O ARG A 47 -3.269 6.763 6.672 1.00 0.00 O ATOM 679 CB ARG A 47 -4.320 9.270 6.533 1.00 0.00 C ATOM 680 CG ARG A 47 -5.177 10.502 6.236 1.00 0.00 C ATOM 681 CD ARG A 47 -4.616 11.742 6.934 1.00 0.00 C ATOM 682 NE ARG A 47 -4.571 12.879 5.988 1.00 0.00 N ATOM 683 CZ ARG A 47 -3.614 13.050 5.065 1.00 0.00 C ATOM 684 NH1 ARG A 47 -2.619 12.160 4.959 1.00 0.00 N ATOM 685 NH2 ARG A 47 -3.654 14.112 4.248 1.00 0.00 N ATOM 0 H ARG A 47 -5.108 9.234 8.967 1.00 0.00 H new ATOM 0 HA ARG A 47 -6.000 7.934 6.514 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.504 9.543 7.202 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.868 8.906 5.610 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -5.215 10.672 5.160 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.200 10.326 6.567 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.236 11.998 7.793 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.616 11.534 7.314 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.314 13.576 6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.589 11.352 5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.891 12.290 4.257 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.412 14.789 4.329 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.926 14.243 3.545 1.00 0.00 H new ATOM 699 N VAL A 48 -4.730 6.043 8.241 1.00 0.00 N ATOM 700 CA VAL A 48 -4.007 4.812 8.509 1.00 0.00 C ATOM 701 C VAL A 48 -3.739 4.085 7.189 1.00 0.00 C ATOM 702 O VAL A 48 -2.608 3.687 6.914 1.00 0.00 O ATOM 703 CB VAL A 48 -4.781 3.958 9.515 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.738 2.478 9.127 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.252 4.168 10.935 1.00 0.00 C ATOM 0 H VAL A 48 -5.578 6.169 8.794 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.040 5.029 8.963 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.822 4.279 9.495 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.296 1.894 9.859 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.185 2.347 8.141 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.703 2.138 9.104 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.820 3.549 11.630 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.199 3.888 10.976 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.359 5.217 11.212 1.00 0.00 H new ATOM 715 N PRO A 49 -4.826 3.930 6.387 1.00 0.00 N ATOM 716 CA PRO A 49 -4.719 3.259 5.103 1.00 0.00 C ATOM 717 C PRO A 49 -4.041 4.159 4.068 1.00 0.00 C ATOM 718 O PRO A 49 -4.699 4.689 3.174 1.00 0.00 O ATOM 719 CB PRO A 49 -6.147 2.896 4.729 1.00 0.00 C ATOM 720 CG PRO A 49 -7.040 3.781 5.584 1.00 0.00 C ATOM 721 CD PRO A 49 -6.181 4.389 6.680 1.00 0.00 C ATOM 0 HA PRO A 49 -4.093 2.368 5.145 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.328 3.067 3.668 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.345 1.841 4.920 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.495 4.564 4.977 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.854 3.199 6.016 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.241 5.477 6.672 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.506 4.059 7.667 1.00 0.00 H new ATOM 729 N VAL A 50 -2.733 4.303 4.224 1.00 0.00 N ATOM 730 CA VAL A 50 -1.958 5.130 3.314 1.00 0.00 C ATOM 731 C VAL A 50 -0.935 4.257 2.585 1.00 0.00 C ATOM 732 O VAL A 50 -0.147 3.556 3.219 1.00 0.00 O ATOM 733 CB VAL A 50 -1.317 6.290 4.079 1.00 0.00 C ATOM 734 CG1 VAL A 50 -0.092 6.826 3.335 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.333 7.404 4.337 1.00 0.00 C ATOM 0 H VAL A 50 -2.191 3.861 4.966 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.604 5.575 2.557 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.983 5.911 5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.345 7.650 3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.644 6.030 3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.392 7.181 2.349 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.852 8.216 4.882 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.711 7.779 3.386 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.161 7.012 4.927 1.00 0.00 H new ATOM 745 N LEU A 51 -0.981 4.327 1.262 1.00 0.00 N ATOM 746 CA LEU A 51 -0.068 3.551 0.440 1.00 0.00 C ATOM 747 C LEU A 51 1.239 4.327 0.266 1.00 0.00 C ATOM 748 O LEU A 51 1.255 5.395 -0.344 1.00 0.00 O ATOM 749 CB LEU A 51 -0.734 3.165 -0.882 1.00 0.00 C ATOM 750 CG LEU A 51 -0.161 1.935 -1.588 1.00 0.00 C ATOM 751 CD1 LEU A 51 0.950 1.292 -0.754 1.00 0.00 C ATOM 752 CD2 LEU A 51 -1.267 0.936 -1.935 1.00 0.00 C ATOM 0 H LEU A 51 -1.636 4.909 0.740 1.00 0.00 H new ATOM 0 HA LEU A 51 0.182 2.611 0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.794 2.991 -0.695 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.666 4.014 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 51 0.287 2.259 -2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.340 0.420 -1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.753 2.013 -0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.549 0.985 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.832 0.071 -2.436 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.766 0.613 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.992 1.411 -2.595 1.00 0.00 H new ATOM 764 N ARG A 52 2.304 3.760 0.814 1.00 0.00 N ATOM 765 CA ARG A 52 3.613 4.385 0.727 1.00 0.00 C ATOM 766 C ARG A 52 4.538 3.559 -0.169 1.00 0.00 C ATOM 767 O ARG A 52 4.455 2.331 -0.187 1.00 0.00 O ATOM 768 CB ARG A 52 4.249 4.528 2.111 1.00 0.00 C ATOM 769 CG ARG A 52 5.569 5.297 2.032 1.00 0.00 C ATOM 770 CD ARG A 52 6.733 4.443 2.538 1.00 0.00 C ATOM 771 NE ARG A 52 7.635 5.263 3.377 1.00 0.00 N ATOM 772 CZ ARG A 52 8.630 6.019 2.892 1.00 0.00 C ATOM 773 NH1 ARG A 52 8.856 6.064 1.572 1.00 0.00 N ATOM 774 NH2 ARG A 52 9.399 6.730 3.728 1.00 0.00 N ATOM 0 H ARG A 52 2.287 2.874 1.320 1.00 0.00 H new ATOM 0 HA ARG A 52 3.478 5.378 0.298 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.561 5.047 2.779 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.424 3.541 2.538 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.756 5.600 1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.498 6.209 2.624 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.353 3.600 3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.285 4.029 1.694 1.00 0.00 H new ATOM 0 HE ARG A 52 7.491 5.252 4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.271 5.523 0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.613 6.639 1.204 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.227 6.696 4.733 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.156 7.305 3.360 1.00 0.00 H new ATOM 788 N ASP A 53 5.398 4.264 -0.889 1.00 0.00 N ATOM 789 CA ASP A 53 6.337 3.610 -1.784 1.00 0.00 C ATOM 790 C ASP A 53 7.752 3.748 -1.221 1.00 0.00 C ATOM 791 O ASP A 53 7.990 4.550 -0.319 1.00 0.00 O ATOM 792 CB ASP A 53 6.316 4.256 -3.172 1.00 0.00 C ATOM 793 CG ASP A 53 5.549 3.471 -4.238 1.00 0.00 C ATOM 794 OD1 ASP A 53 4.301 3.533 -4.201 1.00 0.00 O ATOM 795 OD2 ASP A 53 6.229 2.826 -5.066 1.00 0.00 O ATOM 0 H ASP A 53 5.464 5.282 -0.871 1.00 0.00 H new ATOM 0 HA ASP A 53 6.048 2.562 -1.869 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.876 5.250 -3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.344 4.390 -3.510 1.00 0.00 H new ATOM 800 N PRO A 54 8.680 2.933 -1.790 1.00 0.00 N ATOM 801 CA PRO A 54 10.066 2.956 -1.354 1.00 0.00 C ATOM 802 C PRO A 54 10.785 4.200 -1.880 1.00 0.00 C ATOM 803 O PRO A 54 11.757 4.659 -1.281 1.00 0.00 O ATOM 804 CB PRO A 54 10.664 1.659 -1.874 1.00 0.00 C ATOM 805 CG PRO A 54 9.728 1.179 -2.971 1.00 0.00 C ATOM 806 CD PRO A 54 8.435 1.971 -2.860 1.00 0.00 C ATOM 0 HA PRO A 54 10.165 3.018 -0.270 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.670 1.821 -2.262 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.744 0.919 -1.078 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.182 1.325 -3.951 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.532 0.112 -2.866 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.197 2.474 -3.797 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.592 1.322 -2.623 1.00 0.00 H new ATOM 862 N GLU A 58 3.305 8.864 -1.702 1.00 0.00 N ATOM 863 CA GLU A 58 2.136 8.300 -1.049 1.00 0.00 C ATOM 864 C GLU A 58 0.907 8.437 -1.951 1.00 0.00 C ATOM 865 O GLU A 58 0.937 9.167 -2.940 1.00 0.00 O ATOM 866 CB GLU A 58 1.895 8.959 0.310 1.00 0.00 C ATOM 867 CG GLU A 58 2.955 8.526 1.325 1.00 0.00 C ATOM 868 CD GLU A 58 2.370 8.471 2.738 1.00 0.00 C ATOM 869 OE1 GLU A 58 1.609 9.404 3.074 1.00 0.00 O ATOM 870 OE2 GLU A 58 2.699 7.498 3.451 1.00 0.00 O ATOM 0 HA GLU A 58 2.318 7.240 -0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.913 10.043 0.201 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.904 8.692 0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.347 7.546 1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.793 9.223 1.301 1.00 0.00 H new ATOM 877 N LEU A 59 -0.145 7.723 -1.577 1.00 0.00 N ATOM 878 CA LEU A 59 -1.381 7.756 -2.339 1.00 0.00 C ATOM 879 C LEU A 59 -2.565 7.872 -1.377 1.00 0.00 C ATOM 880 O LEU A 59 -2.522 7.343 -0.267 1.00 0.00 O ATOM 881 CB LEU A 59 -1.466 6.549 -3.275 1.00 0.00 C ATOM 882 CG LEU A 59 -2.400 6.697 -4.477 1.00 0.00 C ATOM 883 CD1 LEU A 59 -2.034 7.928 -5.309 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.416 5.420 -5.320 1.00 0.00 C ATOM 0 H LEU A 59 -0.166 7.118 -0.756 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.407 8.634 -2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.464 6.329 -3.644 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.789 5.685 -2.694 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.413 6.850 -4.105 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.714 8.009 -6.157 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.116 8.822 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.011 7.831 -5.672 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.088 5.552 -6.168 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.410 5.211 -5.683 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.762 4.586 -4.710 1.00 0.00 H new ATOM 896 N ASP A 60 -3.595 8.568 -1.837 1.00 0.00 N ATOM 897 CA ASP A 60 -4.788 8.760 -1.032 1.00 0.00 C ATOM 898 C ASP A 60 -5.473 7.409 -0.811 1.00 0.00 C ATOM 899 O ASP A 60 -5.494 6.567 -1.707 1.00 0.00 O ATOM 900 CB ASP A 60 -5.784 9.685 -1.734 1.00 0.00 C ATOM 901 CG ASP A 60 -6.273 10.866 -0.893 1.00 0.00 C ATOM 902 OD1 ASP A 60 -6.916 10.596 0.144 1.00 0.00 O ATOM 903 OD2 ASP A 60 -5.994 12.012 -1.307 1.00 0.00 O ATOM 0 H ASP A 60 -3.627 9.006 -2.758 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.486 9.207 -0.085 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -5.320 10.072 -2.641 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -6.648 9.096 -2.043 1.00 0.00 H new ATOM 908 N TRP A 61 -6.016 7.246 0.386 1.00 0.00 N ATOM 909 CA TRP A 61 -6.699 6.012 0.736 1.00 0.00 C ATOM 910 C TRP A 61 -7.650 5.657 -0.409 1.00 0.00 C ATOM 911 O TRP A 61 -7.602 4.549 -0.940 1.00 0.00 O ATOM 912 CB TRP A 61 -7.409 6.141 2.084 1.00 0.00 C ATOM 913 CG TRP A 61 -8.825 5.561 2.101 1.00 0.00 C ATOM 914 CD1 TRP A 61 -9.952 6.147 2.526 1.00 0.00 C ATOM 915 CD2 TRP A 61 -9.220 4.247 1.653 1.00 0.00 C ATOM 916 NE1 TRP A 61 -11.041 5.311 2.385 1.00 0.00 N ATOM 917 CE2 TRP A 61 -10.582 4.119 1.838 1.00 0.00 C ATOM 918 CE3 TRP A 61 -8.453 3.202 1.109 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -11.295 2.960 1.505 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -9.180 2.051 0.783 1.00 0.00 C ATOM 921 CH2 TRP A 61 -10.551 1.906 0.963 1.00 0.00 C ATOM 0 H TRP A 61 -5.997 7.948 1.126 1.00 0.00 H new ATOM 0 HA TRP A 61 -5.985 5.198 0.861 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -6.813 5.639 2.846 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -7.456 7.195 2.359 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -10.002 7.148 2.928 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -12.005 5.528 2.636 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -7.387 3.281 0.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -12.361 2.884 1.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -8.638 1.217 0.362 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -11.040 0.984 0.686 1.00 0.00 H new ATOM 932 N PRO A 62 -8.514 6.645 -0.765 1.00 0.00 N ATOM 933 CA PRO A 62 -9.475 6.449 -1.837 1.00 0.00 C ATOM 934 C PRO A 62 -8.790 6.508 -3.205 1.00 0.00 C ATOM 935 O PRO A 62 -8.299 7.559 -3.612 1.00 0.00 O ATOM 936 CB PRO A 62 -10.510 7.545 -1.644 1.00 0.00 C ATOM 937 CG PRO A 62 -9.849 8.591 -0.761 1.00 0.00 C ATOM 938 CD PRO A 62 -8.599 7.971 -0.159 1.00 0.00 C ATOM 0 HA PRO A 62 -9.945 5.466 -1.805 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.808 7.974 -2.601 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -11.412 7.152 -1.176 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -9.593 9.476 -1.344 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -10.532 8.913 0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -7.714 8.566 -0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -8.673 7.906 0.927 1.00 0.00 H new ATOM 946 N PHE A 63 -8.781 5.365 -3.875 1.00 0.00 N ATOM 947 CA PHE A 63 -8.165 5.274 -5.188 1.00 0.00 C ATOM 948 C PHE A 63 -8.817 4.171 -6.024 1.00 0.00 C ATOM 949 O PHE A 63 -9.837 3.607 -5.628 1.00 0.00 O ATOM 950 CB PHE A 63 -6.691 4.926 -4.968 1.00 0.00 C ATOM 951 CG PHE A 63 -6.433 4.074 -3.723 1.00 0.00 C ATOM 952 CD1 PHE A 63 -7.286 3.065 -3.400 1.00 0.00 C ATOM 953 CD2 PHE A 63 -5.349 4.325 -2.940 1.00 0.00 C ATOM 954 CE1 PHE A 63 -7.046 2.274 -2.245 1.00 0.00 C ATOM 955 CE2 PHE A 63 -5.109 3.534 -1.785 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.963 2.526 -1.462 1.00 0.00 C ATOM 0 H PHE A 63 -9.190 4.495 -3.534 1.00 0.00 H new ATOM 0 HA PHE A 63 -8.285 6.217 -5.721 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.319 4.394 -5.844 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.118 5.850 -4.889 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.146 2.865 -4.022 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.671 5.126 -3.197 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.723 1.473 -1.989 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -4.249 3.733 -1.163 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.781 1.925 -0.583 1.00 0.00 H new ATOM 966 N ASP A 64 -8.203 3.896 -7.165 1.00 0.00 N ATOM 967 CA ASP A 64 -8.712 2.870 -8.061 1.00 0.00 C ATOM 968 C ASP A 64 -7.569 1.933 -8.457 1.00 0.00 C ATOM 969 O ASP A 64 -6.452 2.065 -7.959 1.00 0.00 O ATOM 970 CB ASP A 64 -9.281 3.488 -9.339 1.00 0.00 C ATOM 971 CG ASP A 64 -10.175 4.711 -9.123 1.00 0.00 C ATOM 972 OD1 ASP A 64 -9.782 5.563 -8.297 1.00 0.00 O ATOM 973 OD2 ASP A 64 -11.231 4.767 -9.790 1.00 0.00 O ATOM 0 H ASP A 64 -7.358 4.365 -7.490 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.502 2.328 -7.540 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.452 3.772 -9.987 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -9.854 2.727 -9.869 1.00 0.00 H new ATOM 978 N ALA A 65 -7.888 1.007 -9.350 1.00 0.00 N ATOM 979 CA ALA A 65 -6.902 0.049 -9.819 1.00 0.00 C ATOM 980 C ALA A 65 -5.948 0.740 -10.794 1.00 0.00 C ATOM 981 O ALA A 65 -4.730 0.632 -10.660 1.00 0.00 O ATOM 982 CB ALA A 65 -7.615 -1.149 -10.450 1.00 0.00 C ATOM 0 H ALA A 65 -8.816 0.900 -9.761 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.306 -0.327 -8.987 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -6.876 -1.868 -10.802 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.257 -1.623 -9.707 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.221 -0.810 -11.290 1.00 0.00 H new ATOM 988 N PRO A 66 -6.553 1.455 -11.780 1.00 0.00 N ATOM 989 CA PRO A 66 -5.771 2.165 -12.778 1.00 0.00 C ATOM 990 C PRO A 66 -5.153 3.435 -12.190 1.00 0.00 C ATOM 991 O PRO A 66 -4.159 3.942 -12.706 1.00 0.00 O ATOM 992 CB PRO A 66 -6.743 2.448 -13.912 1.00 0.00 C ATOM 993 CG PRO A 66 -8.134 2.302 -13.315 1.00 0.00 C ATOM 994 CD PRO A 66 -7.993 1.606 -11.971 1.00 0.00 C ATOM 0 HA PRO A 66 -4.920 1.585 -13.136 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -6.594 3.450 -14.314 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.596 1.749 -14.736 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -8.601 3.279 -13.192 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -8.776 1.723 -13.979 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.439 2.197 -11.171 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -8.496 0.639 -11.971 1.00 0.00 H new ATOM 1002 N ARG A 67 -5.768 3.911 -11.117 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.291 5.112 -10.452 1.00 0.00 C ATOM 1004 C ARG A 67 -4.151 4.769 -9.490 1.00 0.00 C ATOM 1005 O ARG A 67 -3.243 5.573 -9.286 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.417 5.796 -9.675 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.356 7.315 -9.844 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.747 7.938 -9.709 1.00 0.00 C ATOM 1009 NE ARG A 67 -8.127 8.608 -10.973 1.00 0.00 N ATOM 1010 CZ ARG A 67 -9.203 9.393 -11.113 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -10.013 9.613 -10.068 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -9.470 9.960 -12.298 1.00 0.00 N ATOM 0 H ARG A 67 -6.592 3.487 -10.692 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.929 5.795 -11.221 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.381 5.426 -10.024 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.341 5.541 -8.618 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.688 7.741 -9.095 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.937 7.559 -10.820 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.477 7.167 -9.463 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.754 8.657 -8.890 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.532 8.463 -11.789 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.810 9.183 -9.166 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.832 10.211 -10.175 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.854 9.794 -13.093 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -10.290 10.558 -12.404 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.237 3.573 -8.925 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.224 3.114 -7.989 1.00 0.00 C ATOM 1028 C LEU A 68 -2.002 2.623 -8.767 1.00 0.00 C ATOM 1029 O LEU A 68 -0.866 2.867 -8.364 1.00 0.00 O ATOM 1030 CB LEU A 68 -3.809 2.068 -7.038 1.00 0.00 C ATOM 1031 CG LEU A 68 -2.926 1.672 -5.852 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.489 2.225 -4.542 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.729 0.156 -5.798 1.00 0.00 C ATOM 0 H LEU A 68 -4.992 2.909 -9.097 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.890 3.936 -7.356 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.755 2.446 -6.651 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.036 1.170 -7.612 1.00 0.00 H new ATOM 0 HG LEU A 68 -1.942 2.119 -5.993 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.843 1.930 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.535 3.313 -4.596 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.491 1.827 -4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.098 -0.099 -4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.697 -0.333 -5.691 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.251 -0.182 -6.718 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.277 1.941 -9.869 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.213 1.413 -10.708 1.00 0.00 C ATOM 1047 C ARG A 69 -0.449 2.557 -11.378 1.00 0.00 C ATOM 1048 O ARG A 69 0.780 2.586 -11.353 1.00 0.00 O ATOM 1049 CB ARG A 69 -1.772 0.482 -11.785 1.00 0.00 C ATOM 1050 CG ARG A 69 -0.655 -0.044 -12.688 1.00 0.00 C ATOM 1051 CD ARG A 69 -0.011 -1.297 -12.091 1.00 0.00 C ATOM 1052 NE ARG A 69 0.183 -2.318 -13.145 1.00 0.00 N ATOM 1053 CZ ARG A 69 1.213 -2.326 -14.002 1.00 0.00 C ATOM 1054 NH1 ARG A 69 2.149 -1.369 -13.934 1.00 0.00 N ATOM 1055 NH2 ARG A 69 1.308 -3.292 -14.926 1.00 0.00 N ATOM 0 H ARG A 69 -3.221 1.742 -10.201 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.537 0.845 -10.069 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -2.289 -0.355 -11.315 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.509 1.016 -12.385 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.058 -0.273 -13.675 1.00 0.00 H new ATOM 0 HG3 ARG A 69 0.102 0.729 -12.824 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.948 -1.043 -11.639 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.642 -1.697 -11.297 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.511 -3.062 -13.224 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.077 -0.635 -13.230 1.00 0.00 H new ATOM 0 HH12 ARG A 69 2.933 -1.375 -14.586 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.596 -4.021 -14.977 1.00 0.00 H new ATOM 0 HH22 ARG A 69 2.092 -3.298 -15.578 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.210 3.472 -11.962 1.00 0.00 N ATOM 1070 CA ALA A 70 -0.620 4.615 -12.638 1.00 0.00 C ATOM 1071 C ALA A 70 0.240 5.401 -11.645 1.00 0.00 C ATOM 1072 O ALA A 70 1.231 6.019 -12.030 1.00 0.00 O ATOM 1073 CB ALA A 70 -1.727 5.470 -13.256 1.00 0.00 C ATOM 0 H ALA A 70 -2.229 3.445 -11.981 1.00 0.00 H new ATOM 0 HA ALA A 70 0.030 4.288 -13.450 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.284 6.327 -13.763 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.289 4.874 -13.975 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.398 5.819 -12.471 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.172 5.352 -10.387 1.00 0.00 N ATOM 1080 CA TRP A 71 0.548 6.052 -9.336 1.00 0.00 C ATOM 1081 C TRP A 71 1.835 5.277 -9.048 1.00 0.00 C ATOM 1082 O TRP A 71 2.857 5.870 -8.705 1.00 0.00 O ATOM 1083 CB TRP A 71 -0.331 6.233 -8.097 1.00 0.00 C ATOM 1084 CG TRP A 71 0.426 6.735 -6.866 1.00 0.00 C ATOM 1085 CD1 TRP A 71 0.758 7.996 -6.558 1.00 0.00 C ATOM 1086 CD2 TRP A 71 0.934 5.929 -5.782 1.00 0.00 C ATOM 1087 NE1 TRP A 71 1.440 8.062 -5.361 1.00 0.00 N ATOM 1088 CE2 TRP A 71 1.551 6.765 -4.874 1.00 0.00 C ATOM 1089 CE3 TRP A 71 0.875 4.540 -5.576 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 2.156 6.307 -3.697 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 1.484 4.097 -4.395 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.109 4.926 -3.471 1.00 0.00 C ATOM 0 H TRP A 71 -0.995 4.839 -10.071 1.00 0.00 H new ATOM 0 HA TRP A 71 0.813 7.060 -9.655 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -1.131 6.936 -8.331 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.804 5.281 -7.857 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.521 8.853 -7.170 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.797 8.907 -4.915 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.398 3.867 -6.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 2.633 6.982 -3.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 1.467 3.037 -4.188 1.00 0.00 H new ATOM 0 HH2 TRP A 71 2.557 4.507 -2.582 1.00 0.00 H new ATOM 1103 N LEU A 72 1.744 3.964 -9.197 1.00 0.00 N ATOM 1104 CA LEU A 72 2.888 3.101 -8.957 1.00 0.00 C ATOM 1105 C LEU A 72 3.974 3.402 -9.993 1.00 0.00 C ATOM 1106 O LEU A 72 5.151 3.507 -9.651 1.00 0.00 O ATOM 1107 CB LEU A 72 2.457 1.634 -8.927 1.00 0.00 C ATOM 1108 CG LEU A 72 1.727 1.175 -7.663 1.00 0.00 C ATOM 1109 CD1 LEU A 72 1.076 -0.194 -7.872 1.00 0.00 C ATOM 1110 CD2 LEU A 72 2.665 1.186 -6.454 1.00 0.00 C ATOM 0 H LEU A 72 0.895 3.476 -9.481 1.00 0.00 H new ATOM 0 HA LEU A 72 3.317 3.302 -7.976 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.810 1.449 -9.784 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.343 1.013 -9.057 1.00 0.00 H new ATOM 0 HG LEU A 72 0.925 1.884 -7.455 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.564 -0.497 -6.959 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.356 -0.134 -8.688 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.843 -0.928 -8.118 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.121 0.856 -5.569 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.503 0.513 -6.637 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.040 2.197 -6.293 1.00 0.00 H new ATOM 1122 N ASP A 73 3.540 3.532 -11.238 1.00 0.00 N ATOM 1123 CA ASP A 73 4.460 3.819 -12.325 1.00 0.00 C ATOM 1124 C ASP A 73 4.818 5.306 -12.306 1.00 0.00 C ATOM 1125 O ASP A 73 5.741 5.735 -12.996 1.00 0.00 O ATOM 1126 CB ASP A 73 3.826 3.503 -13.681 1.00 0.00 C ATOM 1127 CG ASP A 73 4.587 2.483 -14.529 1.00 0.00 C ATOM 1128 OD1 ASP A 73 5.810 2.355 -14.301 1.00 0.00 O ATOM 1129 OD2 ASP A 73 3.930 1.854 -15.387 1.00 0.00 O ATOM 0 H ASP A 73 2.563 3.444 -11.518 1.00 0.00 H new ATOM 0 HA ASP A 73 5.347 3.200 -12.188 1.00 0.00 H new ATOM 0 HB2 ASP A 73 2.815 3.132 -13.515 1.00 0.00 H new ATOM 0 HB3 ASP A 73 3.736 4.430 -14.248 1.00 0.00 H new