USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 489 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 14 GLN : amide:sc= -0.0015 K(o=-0.69,f=-1.7) USER MOD Set 1.2: A 18 ASN : amide:sc= -0.685 K(o=-0.69,f=-1.8) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -5:sc= 0.735 USER MOD Single : A 17 GLN : amide:sc= -1.01 K(o=-1,f=-1.5!) USER MOD Single : A 19 MET CE :methyl -164:sc= -0.0821 (180deg=-0.45) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc=-0.00718 (180deg=-0.201) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.616 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.335 K(o=-0.34,f=-3.3) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0857 X(o=-0.086,f=-0.47) USER MOD Single : A 49 HIS : no HD1:sc= -0.942! C(o=-0.94!,f=-2.3!) USER MOD Single : A 56 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.104) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -12.024 -0.896 -0.089 1.00 0.03 N ATOM 58 CA ILE A 5 -11.023 0.096 -0.493 1.00 42.43 C ATOM 59 C ILE A 5 -9.597 -0.439 -0.265 1.00 53.41 C ATOM 60 O ILE A 5 -8.668 -0.118 -1.007 1.00 64.41 O ATOM 61 CB ILE A 5 -11.216 1.428 0.281 1.00 11.25 C ATOM 62 CG1 ILE A 5 -10.232 2.501 -0.223 1.00 71.12 C ATOM 63 CG2 ILE A 5 -11.057 1.209 1.787 1.00 51.41 C ATOM 64 CD1 ILE A 5 -10.411 3.858 0.431 1.00 22.23 C ATOM 0 HA ILE A 5 -11.160 0.288 -1.557 1.00 42.43 H new ATOM 0 HB ILE A 5 -12.229 1.784 0.096 1.00 11.25 H new ATOM 0 HG12 ILE A 5 -9.213 2.156 -0.047 1.00 71.12 H new ATOM 0 HG13 ILE A 5 -10.350 2.610 -1.301 1.00 71.12 H new ATOM 0 HG21 ILE A 5 -11.196 2.156 2.309 1.00 51.41 H new ATOM 0 HG22 ILE A 5 -11.802 0.492 2.131 1.00 51.41 H new ATOM 0 HG23 ILE A 5 -10.059 0.823 1.995 1.00 51.41 H new ATOM 0 HD11 ILE A 5 -9.682 4.558 0.023 1.00 22.23 H new ATOM 0 HD12 ILE A 5 -11.418 4.227 0.234 1.00 22.23 H new ATOM 0 HD13 ILE A 5 -10.263 3.766 1.507 1.00 22.23 H new ATOM 76 N VAL A 6 -9.438 -1.280 0.761 1.00 11.11 N ATOM 77 CA VAL A 6 -8.150 -1.913 1.057 1.00 70.24 C ATOM 78 C VAL A 6 -7.783 -2.938 -0.028 1.00 44.42 C ATOM 79 O VAL A 6 -6.611 -3.086 -0.382 1.00 20.33 O ATOM 80 CB VAL A 6 -8.155 -2.595 2.450 1.00 73.43 C ATOM 81 CG1 VAL A 6 -6.819 -3.281 2.734 1.00 75.43 C ATOM 82 CG2 VAL A 6 -8.484 -1.578 3.545 1.00 33.43 C ATOM 0 H VAL A 6 -10.188 -1.539 1.402 1.00 11.11 H new ATOM 0 HA VAL A 6 -7.398 -1.124 1.068 1.00 70.24 H new ATOM 0 HB VAL A 6 -8.930 -3.362 2.446 1.00 73.43 H new ATOM 0 HG11 VAL A 6 -6.853 -3.750 3.717 1.00 75.43 H new ATOM 0 HG12 VAL A 6 -6.632 -4.041 1.976 1.00 75.43 H new ATOM 0 HG13 VAL A 6 -6.018 -2.542 2.712 1.00 75.43 H new ATOM 0 HG21 VAL A 6 -8.483 -2.075 4.515 1.00 33.43 H new ATOM 0 HG22 VAL A 6 -7.736 -0.786 3.542 1.00 33.43 H new ATOM 0 HG23 VAL A 6 -9.468 -1.148 3.359 1.00 33.43 H new ATOM 92 N THR A 7 -8.792 -3.633 -0.564 1.00 31.12 N ATOM 93 CA THR A 7 -8.589 -4.524 -1.719 1.00 24.02 C ATOM 94 C THR A 7 -7.896 -3.767 -2.861 1.00 73.53 C ATOM 95 O THR A 7 -6.968 -4.277 -3.492 1.00 53.40 O ATOM 96 CB THR A 7 -9.928 -5.108 -2.248 1.00 71.13 C ATOM 97 OG1 THR A 7 -10.604 -5.836 -1.212 1.00 12.31 O ATOM 98 CG2 THR A 7 -9.703 -6.030 -3.445 1.00 62.22 C ATOM 0 H THR A 7 -9.752 -3.599 -0.222 1.00 31.12 H new ATOM 0 HA THR A 7 -7.963 -5.348 -1.377 1.00 24.02 H new ATOM 0 HB THR A 7 -10.544 -4.267 -2.567 1.00 71.13 H new ATOM 0 HG1 THR A 7 -11.446 -6.196 -1.561 1.00 12.31 H new ATOM 0 HG21 THR A 7 -10.661 -6.420 -3.789 1.00 62.22 H new ATOM 0 HG22 THR A 7 -9.229 -5.470 -4.251 1.00 62.22 H new ATOM 0 HG23 THR A 7 -9.059 -6.858 -3.150 1.00 62.22 H new ATOM 106 N LYS A 8 -8.351 -2.536 -3.108 1.00 40.13 N ATOM 107 CA LYS A 8 -7.716 -1.659 -4.096 1.00 33.54 C ATOM 108 C LYS A 8 -6.251 -1.382 -3.718 1.00 44.40 C ATOM 109 O LYS A 8 -5.350 -1.511 -4.546 1.00 53.12 O ATOM 110 CB LYS A 8 -8.490 -0.337 -4.216 1.00 75.30 C ATOM 111 CG LYS A 8 -7.919 0.619 -5.263 1.00 42.13 C ATOM 112 CD LYS A 8 -8.678 1.947 -5.309 1.00 1.30 C ATOM 113 CE LYS A 8 -10.143 1.759 -5.694 1.00 23.33 C ATOM 114 NZ LYS A 8 -10.878 3.050 -5.736 1.00 62.14 N ATOM 0 H LYS A 8 -9.157 -2.124 -2.638 1.00 40.13 H new ATOM 0 HA LYS A 8 -7.734 -2.166 -5.061 1.00 33.54 H new ATOM 0 HB2 LYS A 8 -9.528 -0.556 -4.465 1.00 75.30 H new ATOM 0 HB3 LYS A 8 -8.493 0.161 -3.246 1.00 75.30 H new ATOM 0 HG2 LYS A 8 -6.869 0.810 -5.043 1.00 42.13 H new ATOM 0 HG3 LYS A 8 -7.958 0.146 -6.244 1.00 42.13 H new ATOM 0 HD2 LYS A 8 -8.619 2.431 -4.334 1.00 1.30 H new ATOM 0 HD3 LYS A 8 -8.198 2.614 -6.026 1.00 1.30 H new ATOM 0 HE2 LYS A 8 -10.202 1.276 -6.669 1.00 23.33 H new ATOM 0 HE3 LYS A 8 -10.623 1.092 -4.978 1.00 23.33 H new ATOM 0 HZ1 LYS A 8 -11.869 2.877 -6.001 1.00 62.14 H new ATOM 0 HZ2 LYS A 8 -10.844 3.499 -4.799 1.00 62.14 H new ATOM 0 HZ3 LYS A 8 -10.436 3.678 -6.437 1.00 62.14 H new ATOM 128 N ILE A 9 -6.022 -1.011 -2.457 1.00 53.42 N ATOM 129 CA ILE A 9 -4.664 -0.756 -1.949 1.00 31.24 C ATOM 130 C ILE A 9 -3.722 -1.943 -2.233 1.00 45.21 C ATOM 131 O ILE A 9 -2.606 -1.762 -2.730 1.00 2.35 O ATOM 132 CB ILE A 9 -4.685 -0.465 -0.423 1.00 71.25 C ATOM 133 CG1 ILE A 9 -5.531 0.787 -0.133 1.00 32.11 C ATOM 134 CG2 ILE A 9 -3.264 -0.300 0.120 1.00 62.04 C ATOM 135 CD1 ILE A 9 -5.630 1.144 1.339 1.00 73.32 C ATOM 0 H ILE A 9 -6.759 -0.879 -1.764 1.00 53.42 H new ATOM 0 HA ILE A 9 -4.287 0.121 -2.475 1.00 31.24 H new ATOM 0 HB ILE A 9 -5.139 -1.315 0.085 1.00 71.25 H new ATOM 0 HG12 ILE A 9 -5.105 1.633 -0.673 1.00 32.11 H new ATOM 0 HG13 ILE A 9 -6.536 0.632 -0.526 1.00 32.11 H new ATOM 0 HG21 ILE A 9 -3.305 -0.097 1.190 1.00 62.04 H new ATOM 0 HG22 ILE A 9 -2.699 -1.216 -0.054 1.00 62.04 H new ATOM 0 HG23 ILE A 9 -2.774 0.531 -0.388 1.00 62.04 H new ATOM 0 HD11 ILE A 9 -6.243 2.038 1.456 1.00 73.32 H new ATOM 0 HD12 ILE A 9 -6.086 0.317 1.884 1.00 73.32 H new ATOM 0 HD13 ILE A 9 -4.632 1.334 1.735 1.00 73.32 H new ATOM 147 N ILE A 10 -4.187 -3.155 -1.935 1.00 31.30 N ATOM 148 CA ILE A 10 -3.420 -4.375 -2.213 1.00 21.33 C ATOM 149 C ILE A 10 -3.162 -4.539 -3.723 1.00 5.43 C ATOM 150 O ILE A 10 -2.039 -4.827 -4.150 1.00 14.12 O ATOM 151 CB ILE A 10 -4.151 -5.634 -1.670 1.00 1.04 C ATOM 152 CG1 ILE A 10 -4.382 -5.507 -0.152 1.00 13.13 C ATOM 153 CG2 ILE A 10 -3.359 -6.900 -1.994 1.00 32.41 C ATOM 154 CD1 ILE A 10 -5.149 -6.664 0.453 1.00 42.11 C ATOM 0 H ILE A 10 -5.094 -3.322 -1.499 1.00 31.30 H new ATOM 0 HA ILE A 10 -2.463 -4.276 -1.701 1.00 21.33 H new ATOM 0 HB ILE A 10 -5.122 -5.708 -2.160 1.00 1.04 H new ATOM 0 HG12 ILE A 10 -3.416 -5.424 0.346 1.00 13.13 H new ATOM 0 HG13 ILE A 10 -4.923 -4.582 0.047 1.00 13.13 H new ATOM 0 HG21 ILE A 10 -3.888 -7.770 -1.605 1.00 32.41 H new ATOM 0 HG22 ILE A 10 -3.250 -6.995 -3.074 1.00 32.41 H new ATOM 0 HG23 ILE A 10 -2.373 -6.840 -1.534 1.00 32.41 H new ATOM 0 HD11 ILE A 10 -5.270 -6.500 1.524 1.00 42.11 H new ATOM 0 HD12 ILE A 10 -6.130 -6.735 -0.017 1.00 42.11 H new ATOM 0 HD13 ILE A 10 -4.600 -7.591 0.288 1.00 42.11 H new ATOM 166 N SER A 11 -4.201 -4.332 -4.533 1.00 52.10 N ATOM 167 CA SER A 11 -4.077 -4.442 -5.995 1.00 61.44 C ATOM 168 C SER A 11 -3.200 -3.324 -6.582 1.00 2.42 C ATOM 169 O SER A 11 -2.728 -3.431 -7.711 1.00 0.24 O ATOM 170 CB SER A 11 -5.458 -4.431 -6.671 1.00 53.31 C ATOM 171 OG SER A 11 -6.163 -3.224 -6.414 1.00 2.31 O ATOM 0 H SER A 11 -5.136 -4.088 -4.207 1.00 52.10 H new ATOM 0 HA SER A 11 -3.591 -5.396 -6.198 1.00 61.44 H new ATOM 0 HB2 SER A 11 -5.337 -4.559 -7.747 1.00 53.31 H new ATOM 0 HB3 SER A 11 -6.044 -5.277 -6.313 1.00 53.31 H new ATOM 0 HG SER A 11 -5.648 -2.671 -5.790 1.00 2.31 H new ATOM 177 N ILE A 12 -2.999 -2.244 -5.821 1.00 45.40 N ATOM 178 CA ILE A 12 -2.049 -1.189 -6.207 1.00 54.45 C ATOM 179 C ILE A 12 -0.603 -1.660 -5.980 1.00 22.01 C ATOM 180 O ILE A 12 0.267 -1.478 -6.834 1.00 55.34 O ATOM 181 CB ILE A 12 -2.294 0.127 -5.419 1.00 20.12 C ATOM 182 CG1 ILE A 12 -3.685 0.698 -5.742 1.00 70.22 C ATOM 183 CG2 ILE A 12 -1.205 1.156 -5.733 1.00 12.30 C ATOM 184 CD1 ILE A 12 -4.073 1.879 -4.880 1.00 11.44 C ATOM 0 H ILE A 12 -3.478 -2.075 -4.937 1.00 45.40 H new ATOM 0 HA ILE A 12 -2.207 -0.986 -7.266 1.00 54.45 H new ATOM 0 HB ILE A 12 -2.253 -0.100 -4.354 1.00 20.12 H new ATOM 0 HG12 ILE A 12 -3.710 1.000 -6.789 1.00 70.22 H new ATOM 0 HG13 ILE A 12 -4.429 -0.090 -5.620 1.00 70.22 H new ATOM 0 HG21 ILE A 12 -1.395 2.070 -5.171 1.00 12.30 H new ATOM 0 HG22 ILE A 12 -0.232 0.753 -5.452 1.00 12.30 H new ATOM 0 HG23 ILE A 12 -1.211 1.378 -6.800 1.00 12.30 H new ATOM 0 HD11 ILE A 12 -5.066 2.227 -5.166 1.00 11.44 H new ATOM 0 HD12 ILE A 12 -4.082 1.578 -3.833 1.00 11.44 H new ATOM 0 HD13 ILE A 12 -3.352 2.684 -5.020 1.00 11.44 H new ATOM 196 N VAL A 13 -0.358 -2.279 -4.824 1.00 61.14 N ATOM 197 CA VAL A 13 0.949 -2.870 -4.533 1.00 3.43 C ATOM 198 C VAL A 13 1.290 -3.954 -5.573 1.00 11.22 C ATOM 199 O VAL A 13 2.422 -4.047 -6.050 1.00 54.12 O ATOM 200 CB VAL A 13 0.983 -3.483 -3.109 1.00 45.30 C ATOM 201 CG1 VAL A 13 2.367 -4.045 -2.787 1.00 22.35 C ATOM 202 CG2 VAL A 13 0.561 -2.450 -2.064 1.00 63.22 C ATOM 0 H VAL A 13 -1.044 -2.384 -4.077 1.00 61.14 H new ATOM 0 HA VAL A 13 1.692 -2.074 -4.584 1.00 3.43 H new ATOM 0 HB VAL A 13 0.270 -4.307 -3.081 1.00 45.30 H new ATOM 0 HG11 VAL A 13 2.363 -4.469 -1.783 1.00 22.35 H new ATOM 0 HG12 VAL A 13 2.621 -4.822 -3.508 1.00 22.35 H new ATOM 0 HG13 VAL A 13 3.106 -3.245 -2.840 1.00 22.35 H new ATOM 0 HG21 VAL A 13 0.592 -2.902 -1.073 1.00 63.22 H new ATOM 0 HG22 VAL A 13 1.242 -1.600 -2.097 1.00 63.22 H new ATOM 0 HG23 VAL A 13 -0.453 -2.111 -2.276 1.00 63.22 H new ATOM 212 N GLN A 14 0.288 -4.759 -5.924 1.00 41.22 N ATOM 213 CA GLN A 14 0.427 -5.763 -6.985 1.00 41.02 C ATOM 214 C GLN A 14 0.651 -5.081 -8.348 1.00 75.43 C ATOM 215 O GLN A 14 1.528 -5.475 -9.113 1.00 52.55 O ATOM 216 CB GLN A 14 -0.826 -6.655 -7.036 1.00 15.14 C ATOM 217 CG GLN A 14 -0.714 -7.837 -7.997 1.00 3.14 C ATOM 218 CD GLN A 14 0.228 -8.927 -7.508 1.00 72.35 C ATOM 219 OE1 GLN A 14 0.373 -9.156 -6.311 1.00 24.33 O ATOM 220 NE2 GLN A 14 0.878 -9.601 -8.433 1.00 24.05 N ATOM 0 H GLN A 14 -0.634 -4.737 -5.488 1.00 41.22 H new ATOM 0 HA GLN A 14 1.294 -6.385 -6.764 1.00 41.02 H new ATOM 0 HB2 GLN A 14 -1.030 -7.034 -6.034 1.00 15.14 H new ATOM 0 HB3 GLN A 14 -1.681 -6.045 -7.326 1.00 15.14 H new ATOM 0 HG2 GLN A 14 -1.704 -8.265 -8.151 1.00 3.14 H new ATOM 0 HG3 GLN A 14 -0.368 -7.476 -8.966 1.00 3.14 H new ATOM 0 HE21 GLN A 14 0.733 -9.384 -9.419 1.00 24.05 H new ATOM 0 HE22 GLN A 14 1.527 -10.341 -8.164 1.00 24.05 H new ATOM 229 N GLU A 15 -0.146 -4.045 -8.626 1.00 50.22 N ATOM 230 CA GLU A 15 -0.037 -3.271 -9.873 1.00 35.25 C ATOM 231 C GLU A 15 1.405 -2.808 -10.131 1.00 20.13 C ATOM 232 O GLU A 15 1.963 -3.057 -11.201 1.00 2.32 O ATOM 233 CB GLU A 15 -1.004 -2.070 -9.822 1.00 12.22 C ATOM 234 CG GLU A 15 -0.916 -1.107 -11.010 1.00 2.25 C ATOM 235 CD GLU A 15 0.017 0.071 -10.754 1.00 44.11 C ATOM 236 OE1 GLU A 15 -0.292 0.891 -9.865 1.00 34.03 O ATOM 237 OE2 GLU A 15 1.049 0.195 -11.448 1.00 43.44 O ATOM 0 H GLU A 15 -0.882 -3.718 -7.999 1.00 50.22 H new ATOM 0 HA GLU A 15 -0.315 -3.918 -10.705 1.00 35.25 H new ATOM 0 HB2 GLU A 15 -2.024 -2.449 -9.757 1.00 12.22 H new ATOM 0 HB3 GLU A 15 -0.813 -1.510 -8.907 1.00 12.22 H new ATOM 0 HG2 GLU A 15 -0.571 -1.653 -11.888 1.00 2.25 H new ATOM 0 HG3 GLU A 15 -1.913 -0.731 -11.240 1.00 2.25 H new ATOM 244 N ARG A 16 2.015 -2.160 -9.139 1.00 74.25 N ATOM 245 CA ARG A 16 3.405 -1.710 -9.263 1.00 33.34 C ATOM 246 C ARG A 16 4.375 -2.887 -9.458 1.00 63.03 C ATOM 247 O ARG A 16 5.330 -2.777 -10.218 1.00 42.30 O ATOM 248 CB ARG A 16 3.823 -0.863 -8.052 1.00 12.54 C ATOM 249 CG ARG A 16 3.260 0.558 -8.060 1.00 75.51 C ATOM 250 CD ARG A 16 3.623 1.299 -9.347 1.00 2.25 C ATOM 251 NE ARG A 16 3.408 2.741 -9.244 1.00 70.02 N ATOM 252 CZ ARG A 16 2.496 3.407 -9.897 1.00 63.23 C ATOM 253 NH1 ARG A 16 1.634 2.799 -10.650 1.00 21.04 N ATOM 254 NH2 ARG A 16 2.438 4.693 -9.775 1.00 53.42 N ATOM 0 H ARG A 16 1.575 -1.935 -8.247 1.00 74.25 H new ATOM 0 HA ARG A 16 3.459 -1.087 -10.156 1.00 33.34 H new ATOM 0 HB2 ARG A 16 3.498 -1.366 -7.141 1.00 12.54 H new ATOM 0 HB3 ARG A 16 4.911 -0.811 -8.017 1.00 12.54 H new ATOM 0 HG2 ARG A 16 2.176 0.521 -7.954 1.00 75.51 H new ATOM 0 HG3 ARG A 16 3.646 1.108 -7.202 1.00 75.51 H new ATOM 0 HD2 ARG A 16 4.668 1.107 -9.590 1.00 2.25 H new ATOM 0 HD3 ARG A 16 3.027 0.904 -10.170 1.00 2.25 H new ATOM 0 HE ARG A 16 4.016 3.265 -8.615 1.00 70.02 H new ATOM 0 HH11 ARG A 16 1.662 1.783 -10.739 1.00 21.04 H new ATOM 0 HH12 ARG A 16 0.928 3.336 -11.153 1.00 21.04 H new ATOM 0 HH21 ARG A 16 3.102 5.179 -9.172 1.00 53.42 H new ATOM 0 HH22 ARG A 16 1.728 5.222 -10.282 1.00 53.42 H new ATOM 268 N GLN A 17 4.130 -4.012 -8.784 1.00 12.23 N ATOM 269 CA GLN A 17 4.970 -5.207 -8.977 1.00 64.51 C ATOM 270 C GLN A 17 4.667 -5.912 -10.315 1.00 33.14 C ATOM 271 O GLN A 17 5.414 -6.794 -10.747 1.00 50.53 O ATOM 272 CB GLN A 17 4.821 -6.191 -7.807 1.00 44.00 C ATOM 273 CG GLN A 17 5.528 -5.737 -6.530 1.00 53.14 C ATOM 274 CD GLN A 17 5.693 -6.853 -5.512 1.00 21.23 C ATOM 275 OE1 GLN A 17 5.772 -8.024 -5.860 1.00 33.12 O ATOM 276 NE2 GLN A 17 5.780 -6.501 -4.245 1.00 33.14 N ATOM 0 H GLN A 17 3.373 -4.126 -8.110 1.00 12.23 H new ATOM 0 HA GLN A 17 6.004 -4.864 -9.007 1.00 64.51 H new ATOM 0 HB2 GLN A 17 3.761 -6.332 -7.595 1.00 44.00 H new ATOM 0 HB3 GLN A 17 5.218 -7.161 -8.107 1.00 44.00 H new ATOM 0 HG2 GLN A 17 6.510 -5.339 -6.787 1.00 53.14 H new ATOM 0 HG3 GLN A 17 4.962 -4.922 -6.079 1.00 53.14 H new ATOM 0 HE21 GLN A 17 5.711 -5.518 -3.983 1.00 33.14 H new ATOM 0 HE22 GLN A 17 5.917 -7.212 -3.526 1.00 33.14 H new ATOM 285 N ASN A 18 3.559 -5.536 -10.957 1.00 52.54 N ATOM 286 CA ASN A 18 3.262 -5.992 -12.323 1.00 11.51 C ATOM 287 C ASN A 18 4.001 -5.124 -13.351 1.00 1.23 C ATOM 288 O ASN A 18 4.607 -5.637 -14.294 1.00 5.10 O ATOM 289 CB ASN A 18 1.751 -5.955 -12.593 1.00 40.23 C ATOM 290 CG ASN A 18 0.978 -6.935 -11.730 1.00 1.52 C ATOM 291 OD1 ASN A 18 1.478 -7.998 -11.368 1.00 23.34 O ATOM 292 ND2 ASN A 18 -0.249 -6.590 -11.391 1.00 70.32 N ATOM 0 H ASN A 18 2.852 -4.919 -10.557 1.00 52.54 H new ATOM 0 HA ASN A 18 3.606 -7.022 -12.419 1.00 11.51 H new ATOM 0 HB2 ASN A 18 1.378 -4.947 -12.413 1.00 40.23 H new ATOM 0 HB3 ASN A 18 1.568 -6.180 -13.644 1.00 40.23 H new ATOM 0 HD21 ASN A 18 -0.812 -7.213 -10.812 1.00 70.32 H new ATOM 0 HD22 ASN A 18 -0.635 -5.700 -11.708 1.00 70.32 H new ATOM 299 N MET A 19 3.947 -3.804 -13.155 1.00 25.53 N ATOM 300 CA MET A 19 4.673 -2.855 -14.010 1.00 41.41 C ATOM 301 C MET A 19 6.187 -2.956 -13.767 1.00 41.34 C ATOM 302 O MET A 19 6.947 -3.348 -14.656 1.00 24.32 O ATOM 303 CB MET A 19 4.190 -1.419 -13.746 1.00 31.44 C ATOM 304 CG MET A 19 2.703 -1.207 -14.013 1.00 71.31 C ATOM 305 SD MET A 19 2.234 -1.628 -15.704 1.00 20.14 S ATOM 306 CE MET A 19 3.243 -0.478 -16.643 1.00 64.35 C ATOM 0 H MET A 19 3.407 -3.365 -12.410 1.00 25.53 H new ATOM 0 HA MET A 19 4.471 -3.109 -15.051 1.00 41.41 H new ATOM 0 HB2 MET A 19 4.403 -1.159 -12.709 1.00 31.44 H new ATOM 0 HB3 MET A 19 4.762 -0.733 -14.371 1.00 31.44 H new ATOM 0 HG2 MET A 19 2.123 -1.813 -13.317 1.00 71.31 H new ATOM 0 HG3 MET A 19 2.448 -0.166 -13.818 1.00 71.31 H new ATOM 0 HE1 MET A 19 2.867 -0.414 -17.664 1.00 64.35 H new ATOM 0 HE2 MET A 19 3.200 0.507 -16.178 1.00 64.35 H new ATOM 0 HE3 MET A 19 4.275 -0.828 -16.658 1.00 64.35 H new ATOM 316 N ASP A 20 6.621 -2.600 -12.562 1.00 74.04 N ATOM 317 CA ASP A 20 8.020 -2.749 -12.164 1.00 52.12 C ATOM 318 C ASP A 20 8.290 -4.200 -11.719 1.00 33.54 C ATOM 319 O ASP A 20 7.916 -4.606 -10.616 1.00 23.25 O ATOM 320 CB ASP A 20 8.361 -1.761 -11.039 1.00 34.33 C ATOM 321 CG ASP A 20 8.061 -0.321 -11.425 1.00 34.52 C ATOM 322 OD1 ASP A 20 8.803 0.243 -12.254 1.00 21.33 O ATOM 323 OD2 ASP A 20 7.079 0.255 -10.905 1.00 45.25 O ATOM 0 H ASP A 20 6.021 -2.204 -11.839 1.00 74.04 H new ATOM 0 HA ASP A 20 8.658 -2.525 -13.019 1.00 52.12 H new ATOM 0 HB2 ASP A 20 7.793 -2.021 -10.146 1.00 34.33 H new ATOM 0 HB3 ASP A 20 9.417 -1.854 -10.784 1.00 34.33 H new ATOM 328 N ASP A 21 8.929 -4.974 -12.597 1.00 21.02 N ATOM 329 CA ASP A 21 9.125 -6.417 -12.393 1.00 42.12 C ATOM 330 C ASP A 21 9.729 -6.757 -11.016 1.00 62.34 C ATOM 331 O ASP A 21 10.951 -6.720 -10.826 1.00 50.52 O ATOM 332 CB ASP A 21 10.013 -6.981 -13.502 1.00 30.51 C ATOM 333 CG ASP A 21 9.453 -6.697 -14.881 1.00 22.04 C ATOM 334 OD1 ASP A 21 8.673 -7.526 -15.394 1.00 34.13 O ATOM 335 OD2 ASP A 21 9.798 -5.645 -15.460 1.00 61.33 O ATOM 0 H ASP A 21 9.326 -4.623 -13.469 1.00 21.02 H new ATOM 0 HA ASP A 21 8.138 -6.878 -12.427 1.00 42.12 H new ATOM 0 HB2 ASP A 21 11.011 -6.550 -13.421 1.00 30.51 H new ATOM 0 HB3 ASP A 21 10.119 -8.058 -13.369 1.00 30.51 H new ATOM 340 N GLY A 22 8.854 -7.082 -10.065 1.00 74.50 N ATOM 341 CA GLY A 22 9.289 -7.514 -8.739 1.00 71.12 C ATOM 342 C GLY A 22 10.001 -6.423 -7.942 1.00 73.33 C ATOM 343 O GLY A 22 10.908 -6.709 -7.158 1.00 43.04 O ATOM 0 H GLY A 22 7.842 -7.054 -10.188 1.00 74.50 H new ATOM 0 HA2 GLY A 22 8.421 -7.856 -8.175 1.00 71.12 H new ATOM 0 HA3 GLY A 22 9.957 -8.369 -8.846 1.00 71.12 H new ATOM 347 N ALA A 23 9.593 -5.175 -8.140 1.00 44.44 N ATOM 348 CA ALA A 23 10.200 -4.040 -7.433 1.00 42.32 C ATOM 349 C ALA A 23 9.371 -3.615 -6.208 1.00 0.45 C ATOM 350 O ALA A 23 8.140 -3.705 -6.214 1.00 14.13 O ATOM 351 CB ALA A 23 10.375 -2.863 -8.385 1.00 43.44 C ATOM 0 H ALA A 23 8.845 -4.917 -8.783 1.00 44.44 H new ATOM 0 HA ALA A 23 11.177 -4.362 -7.071 1.00 42.32 H new ATOM 0 HB1 ALA A 23 10.826 -2.027 -7.851 1.00 43.44 H new ATOM 0 HB2 ALA A 23 11.022 -3.157 -9.212 1.00 43.44 H new ATOM 0 HB3 ALA A 23 9.402 -2.563 -8.775 1.00 43.44 H new ATOM 357 N PRO A 24 10.039 -3.150 -5.128 1.00 64.11 N ATOM 358 CA PRO A 24 9.350 -2.677 -3.913 1.00 35.02 C ATOM 359 C PRO A 24 8.504 -1.412 -4.159 1.00 42.11 C ATOM 360 O PRO A 24 8.973 -0.434 -4.745 1.00 14.54 O ATOM 361 CB PRO A 24 10.503 -2.390 -2.938 1.00 22.20 C ATOM 362 CG PRO A 24 11.691 -2.155 -3.810 1.00 45.44 C ATOM 363 CD PRO A 24 11.507 -3.050 -5.004 1.00 64.20 C ATOM 0 HA PRO A 24 8.635 -3.411 -3.540 1.00 35.02 H new ATOM 0 HB2 PRO A 24 10.289 -1.519 -2.318 1.00 22.20 H new ATOM 0 HB3 PRO A 24 10.668 -3.229 -2.263 1.00 22.20 H new ATOM 0 HG2 PRO A 24 11.754 -1.109 -4.111 1.00 45.44 H new ATOM 0 HG3 PRO A 24 12.616 -2.391 -3.283 1.00 45.44 H new ATOM 0 HD2 PRO A 24 11.959 -2.624 -5.900 1.00 64.20 H new ATOM 0 HD3 PRO A 24 11.965 -4.027 -4.850 1.00 64.20 H new ATOM 371 N VAL A 25 7.260 -1.441 -3.692 1.00 40.35 N ATOM 372 CA VAL A 25 6.311 -0.345 -3.913 1.00 0.11 C ATOM 373 C VAL A 25 6.503 0.792 -2.897 1.00 52.52 C ATOM 374 O VAL A 25 6.890 0.558 -1.752 1.00 11.34 O ATOM 375 CB VAL A 25 4.853 -0.865 -3.836 1.00 43.24 C ATOM 376 CG1 VAL A 25 3.853 0.236 -4.189 1.00 42.33 C ATOM 377 CG2 VAL A 25 4.677 -2.080 -4.746 1.00 53.23 C ATOM 0 H VAL A 25 6.879 -2.218 -3.152 1.00 40.35 H new ATOM 0 HA VAL A 25 6.506 0.052 -4.909 1.00 0.11 H new ATOM 0 HB VAL A 25 4.652 -1.171 -2.809 1.00 43.24 H new ATOM 0 HG11 VAL A 25 2.839 -0.159 -4.126 1.00 42.33 H new ATOM 0 HG12 VAL A 25 3.963 1.065 -3.490 1.00 42.33 H new ATOM 0 HG13 VAL A 25 4.043 0.588 -5.203 1.00 42.33 H new ATOM 0 HG21 VAL A 25 3.649 -2.436 -4.683 1.00 53.23 H new ATOM 0 HG22 VAL A 25 4.901 -1.799 -5.775 1.00 53.23 H new ATOM 0 HG23 VAL A 25 5.355 -2.873 -4.430 1.00 53.23 H new ATOM 387 N LYS A 26 6.235 2.023 -3.331 1.00 34.41 N ATOM 388 CA LYS A 26 6.399 3.205 -2.473 1.00 44.21 C ATOM 389 C LYS A 26 5.046 3.669 -1.908 1.00 60.35 C ATOM 390 O LYS A 26 4.013 3.558 -2.573 1.00 11.14 O ATOM 391 CB LYS A 26 7.039 4.368 -3.256 1.00 64.02 C ATOM 392 CG LYS A 26 8.414 4.079 -3.868 1.00 31.14 C ATOM 393 CD LYS A 26 8.356 3.013 -4.965 1.00 13.33 C ATOM 394 CE LYS A 26 9.641 2.959 -5.779 1.00 53.41 C ATOM 395 NZ LYS A 26 9.796 4.167 -6.628 1.00 62.23 N ATOM 0 H LYS A 26 5.903 2.232 -4.272 1.00 34.41 H new ATOM 0 HA LYS A 26 7.054 2.919 -1.650 1.00 44.21 H new ATOM 0 HB2 LYS A 26 6.359 4.660 -4.057 1.00 64.02 H new ATOM 0 HB3 LYS A 26 7.132 5.224 -2.588 1.00 64.02 H new ATOM 0 HG2 LYS A 26 8.824 5.000 -4.282 1.00 31.14 H new ATOM 0 HG3 LYS A 26 9.096 3.751 -3.083 1.00 31.14 H new ATOM 0 HD2 LYS A 26 8.172 2.038 -4.513 1.00 13.33 H new ATOM 0 HD3 LYS A 26 7.516 3.221 -5.628 1.00 13.33 H new ATOM 0 HE2 LYS A 26 10.495 2.872 -5.108 1.00 53.41 H new ATOM 0 HE3 LYS A 26 9.638 2.069 -6.408 1.00 53.41 H new ATOM 0 HZ1 LYS A 26 10.516 3.989 -7.357 1.00 62.23 H new ATOM 0 HZ2 LYS A 26 8.888 4.389 -7.085 1.00 62.23 H new ATOM 0 HZ3 LYS A 26 10.092 4.970 -6.038 1.00 62.23 H new ATOM 409 N THR A 27 5.060 4.204 -0.686 1.00 72.15 N ATOM 410 CA THR A 27 3.839 4.732 -0.050 1.00 53.40 C ATOM 411 C THR A 27 3.171 5.827 -0.907 1.00 44.24 C ATOM 412 O THR A 27 1.947 5.965 -0.910 1.00 71.21 O ATOM 413 CB THR A 27 4.143 5.309 1.356 1.00 14.12 C ATOM 414 OG1 THR A 27 4.782 4.309 2.169 1.00 54.22 O ATOM 415 CG2 THR A 27 2.871 5.789 2.055 1.00 42.13 C ATOM 0 H THR A 27 5.900 4.286 -0.113 1.00 72.15 H new ATOM 0 HA THR A 27 3.152 3.891 0.043 1.00 53.40 H new ATOM 0 HB THR A 27 4.806 6.164 1.225 1.00 14.12 H new ATOM 0 HG1 THR A 27 4.972 4.681 3.056 1.00 54.22 H new ATOM 0 HG21 THR A 27 3.124 6.187 3.038 1.00 42.13 H new ATOM 0 HG22 THR A 27 2.400 6.570 1.458 1.00 42.13 H new ATOM 0 HG23 THR A 27 2.181 4.953 2.169 1.00 42.13 H new ATOM 423 N ARG A 28 3.983 6.601 -1.635 1.00 34.34 N ATOM 424 CA ARG A 28 3.467 7.673 -2.504 1.00 52.52 C ATOM 425 C ARG A 28 2.534 7.131 -3.599 1.00 71.15 C ATOM 426 O ARG A 28 1.398 7.592 -3.740 1.00 40.54 O ATOM 427 CB ARG A 28 4.621 8.464 -3.146 1.00 70.30 C ATOM 428 CG ARG A 28 5.191 9.575 -2.262 1.00 61.12 C ATOM 429 CD ARG A 28 5.897 9.045 -1.019 1.00 1.12 C ATOM 430 NE ARG A 28 6.369 10.135 -0.164 1.00 2.55 N ATOM 431 CZ ARG A 28 7.626 10.433 0.033 1.00 62.35 C ATOM 432 NH1 ARG A 28 8.561 9.739 -0.524 1.00 52.33 N ATOM 433 NH2 ARG A 28 7.940 11.431 0.786 1.00 31.05 N ATOM 0 H ARG A 28 4.999 6.508 -1.642 1.00 34.34 H new ATOM 0 HA ARG A 28 2.886 8.341 -1.868 1.00 52.52 H new ATOM 0 HB2 ARG A 28 5.423 7.771 -3.401 1.00 70.30 H new ATOM 0 HB3 ARG A 28 4.270 8.903 -4.080 1.00 70.30 H new ATOM 0 HG2 ARG A 28 5.893 10.171 -2.845 1.00 61.12 H new ATOM 0 HG3 ARG A 28 4.383 10.240 -1.958 1.00 61.12 H new ATOM 0 HD2 ARG A 28 5.215 8.409 -0.455 1.00 1.12 H new ATOM 0 HD3 ARG A 28 6.741 8.423 -1.316 1.00 1.12 H new ATOM 0 HE ARG A 28 5.667 10.702 0.312 1.00 2.55 H new ATOM 0 HH11 ARG A 28 8.322 8.950 -1.124 1.00 52.33 H new ATOM 0 HH12 ARG A 28 9.539 9.980 -0.364 1.00 52.33 H new ATOM 0 HH21 ARG A 28 7.208 11.987 1.227 1.00 31.05 H new ATOM 0 HH22 ARG A 28 8.921 11.665 0.941 1.00 31.05 H new ATOM 447 N ASP A 29 3.015 6.154 -4.369 1.00 42.01 N ATOM 448 CA ASP A 29 2.216 5.544 -5.437 1.00 11.50 C ATOM 449 C ASP A 29 0.862 5.053 -4.910 1.00 53.53 C ATOM 450 O ASP A 29 -0.182 5.323 -5.500 1.00 31.44 O ATOM 451 CB ASP A 29 2.975 4.375 -6.062 1.00 74.32 C ATOM 452 CG ASP A 29 4.302 4.805 -6.650 1.00 4.04 C ATOM 453 OD1 ASP A 29 5.309 4.787 -5.922 1.00 72.44 O ATOM 454 OD2 ASP A 29 4.342 5.169 -7.845 1.00 54.01 O ATOM 0 H ASP A 29 3.954 5.767 -4.274 1.00 42.01 H new ATOM 0 HA ASP A 29 2.035 6.308 -6.193 1.00 11.50 H new ATOM 0 HB2 ASP A 29 3.146 3.609 -5.306 1.00 74.32 H new ATOM 0 HB3 ASP A 29 2.363 3.922 -6.842 1.00 74.32 H new ATOM 459 N ILE A 30 0.898 4.339 -3.789 1.00 63.35 N ATOM 460 CA ILE A 30 -0.318 3.821 -3.157 1.00 30.04 C ATOM 461 C ILE A 30 -1.284 4.961 -2.778 1.00 22.33 C ATOM 462 O ILE A 30 -2.489 4.870 -3.008 1.00 12.24 O ATOM 463 CB ILE A 30 0.021 2.989 -1.892 1.00 4.31 C ATOM 464 CG1 ILE A 30 1.014 1.868 -2.244 1.00 75.12 C ATOM 465 CG2 ILE A 30 -1.251 2.408 -1.272 1.00 25.45 C ATOM 466 CD1 ILE A 30 1.482 1.064 -1.046 1.00 44.24 C ATOM 0 H ILE A 30 1.759 4.103 -3.295 1.00 63.35 H new ATOM 0 HA ILE A 30 -0.807 3.176 -3.887 1.00 30.04 H new ATOM 0 HB ILE A 30 0.486 3.647 -1.158 1.00 4.31 H new ATOM 0 HG12 ILE A 30 0.546 1.194 -2.962 1.00 75.12 H new ATOM 0 HG13 ILE A 30 1.882 2.306 -2.737 1.00 75.12 H new ATOM 0 HG21 ILE A 30 -0.992 1.828 -0.386 1.00 25.45 H new ATOM 0 HG22 ILE A 30 -1.922 3.220 -0.991 1.00 25.45 H new ATOM 0 HG23 ILE A 30 -1.747 1.762 -1.997 1.00 25.45 H new ATOM 0 HD11 ILE A 30 2.179 0.293 -1.375 1.00 44.24 H new ATOM 0 HD12 ILE A 30 1.980 1.725 -0.336 1.00 44.24 H new ATOM 0 HD13 ILE A 30 0.624 0.595 -0.565 1.00 44.24 H new ATOM 478 N ALA A 31 -0.739 6.034 -2.207 1.00 71.23 N ATOM 479 CA ALA A 31 -1.544 7.185 -1.784 1.00 60.23 C ATOM 480 C ALA A 31 -2.251 7.865 -2.968 1.00 65.32 C ATOM 481 O ALA A 31 -3.469 8.043 -2.954 1.00 11.41 O ATOM 482 CB ALA A 31 -0.665 8.187 -1.043 1.00 1.11 C ATOM 0 H ALA A 31 0.260 6.133 -2.025 1.00 71.23 H new ATOM 0 HA ALA A 31 -2.322 6.817 -1.115 1.00 60.23 H new ATOM 0 HB1 ALA A 31 -1.268 9.040 -0.731 1.00 1.11 H new ATOM 0 HB2 ALA A 31 -0.230 7.710 -0.165 1.00 1.11 H new ATOM 0 HB3 ALA A 31 0.133 8.529 -1.703 1.00 1.11 H new ATOM 488 N ASP A 32 -1.481 8.247 -3.987 1.00 63.52 N ATOM 489 CA ASP A 32 -2.035 8.894 -5.184 1.00 40.23 C ATOM 490 C ASP A 32 -2.994 7.966 -5.947 1.00 32.33 C ATOM 491 O ASP A 32 -4.073 8.389 -6.374 1.00 20.21 O ATOM 492 CB ASP A 32 -0.898 9.358 -6.103 1.00 42.03 C ATOM 493 CG ASP A 32 -0.157 10.556 -5.541 1.00 55.30 C ATOM 494 OD1 ASP A 32 0.326 10.482 -4.393 1.00 13.31 O ATOM 495 OD2 ASP A 32 -0.070 11.589 -6.241 1.00 11.04 O ATOM 0 H ASP A 32 -0.469 8.121 -4.010 1.00 63.52 H new ATOM 0 HA ASP A 32 -2.612 9.759 -4.857 1.00 40.23 H new ATOM 0 HB2 ASP A 32 -0.197 8.537 -6.253 1.00 42.03 H new ATOM 0 HB3 ASP A 32 -1.305 9.612 -7.082 1.00 42.03 H new ATOM 500 N ALA A 33 -2.606 6.705 -6.110 1.00 53.23 N ATOM 501 CA ALA A 33 -3.440 5.723 -6.813 1.00 61.01 C ATOM 502 C ALA A 33 -4.773 5.485 -6.086 1.00 12.54 C ATOM 503 O ALA A 33 -5.814 5.307 -6.720 1.00 62.12 O ATOM 504 CB ALA A 33 -2.683 4.412 -6.977 1.00 61.13 C ATOM 0 H ALA A 33 -1.720 6.334 -5.767 1.00 53.23 H new ATOM 0 HA ALA A 33 -3.671 6.128 -7.798 1.00 61.01 H new ATOM 0 HB1 ALA A 33 -3.312 3.692 -7.500 1.00 61.13 H new ATOM 0 HB2 ALA A 33 -1.774 4.586 -7.554 1.00 61.13 H new ATOM 0 HB3 ALA A 33 -2.420 4.019 -5.995 1.00 61.13 H new ATOM 510 N ALA A 34 -4.736 5.474 -4.755 1.00 33.22 N ATOM 511 CA ALA A 34 -5.954 5.335 -3.943 1.00 53.34 C ATOM 512 C ALA A 34 -6.659 6.690 -3.740 1.00 65.42 C ATOM 513 O ALA A 34 -7.839 6.745 -3.390 1.00 42.31 O ATOM 514 CB ALA A 34 -5.619 4.708 -2.592 1.00 42.50 C ATOM 0 H ALA A 34 -3.877 5.559 -4.211 1.00 33.22 H new ATOM 0 HA ALA A 34 -6.639 4.681 -4.482 1.00 53.34 H new ATOM 0 HB1 ALA A 34 -6.529 4.611 -2.000 1.00 42.50 H new ATOM 0 HB2 ALA A 34 -5.180 3.723 -2.747 1.00 42.50 H new ATOM 0 HB3 ALA A 34 -4.908 5.343 -2.063 1.00 42.50 H new ATOM 520 N GLY A 35 -5.921 7.780 -3.960 1.00 74.13 N ATOM 521 CA GLY A 35 -6.476 9.125 -3.810 1.00 24.22 C ATOM 522 C GLY A 35 -6.567 9.590 -2.357 1.00 11.13 C ATOM 523 O GLY A 35 -7.313 10.521 -2.040 1.00 70.15 O ATOM 0 H GLY A 35 -4.941 7.757 -4.242 1.00 74.13 H new ATOM 0 HA2 GLY A 35 -5.859 9.828 -4.370 1.00 24.22 H new ATOM 0 HA3 GLY A 35 -7.471 9.150 -4.254 1.00 24.22 H new ATOM 527 N LEU A 36 -5.786 8.968 -1.478 1.00 2.14 N ATOM 528 CA LEU A 36 -5.847 9.258 -0.037 1.00 24.44 C ATOM 529 C LEU A 36 -4.571 9.961 0.466 1.00 45.32 C ATOM 530 O LEU A 36 -3.613 10.154 -0.283 1.00 75.30 O ATOM 531 CB LEU A 36 -6.061 7.957 0.751 1.00 1.04 C ATOM 532 CG LEU A 36 -7.324 7.159 0.384 1.00 13.31 C ATOM 533 CD1 LEU A 36 -7.407 5.880 1.217 1.00 41.40 C ATOM 534 CD2 LEU A 36 -8.579 8.014 0.567 1.00 40.23 C ATOM 0 H LEU A 36 -5.100 8.257 -1.733 1.00 2.14 H new ATOM 0 HA LEU A 36 -6.687 9.934 0.124 1.00 24.44 H new ATOM 0 HB2 LEU A 36 -5.192 7.316 0.603 1.00 1.04 H new ATOM 0 HB3 LEU A 36 -6.101 8.199 1.813 1.00 1.04 H new ATOM 0 HG LEU A 36 -7.261 6.878 -0.667 1.00 13.31 H new ATOM 0 HD11 LEU A 36 -8.306 5.327 0.946 1.00 41.40 H new ATOM 0 HD12 LEU A 36 -6.529 5.263 1.025 1.00 41.40 H new ATOM 0 HD13 LEU A 36 -7.445 6.137 2.276 1.00 41.40 H new ATOM 0 HD21 LEU A 36 -9.460 7.429 0.302 1.00 40.23 H new ATOM 0 HD22 LEU A 36 -8.654 8.332 1.607 1.00 40.23 H new ATOM 0 HD23 LEU A 36 -8.519 8.891 -0.077 1.00 40.23 H new ATOM 546 N SER A 37 -4.572 10.329 1.750 1.00 33.11 N ATOM 547 CA SER A 37 -3.426 11.014 2.375 1.00 2.31 C ATOM 548 C SER A 37 -2.348 10.018 2.831 1.00 24.03 C ATOM 549 O SER A 37 -2.663 8.907 3.253 1.00 5.41 O ATOM 550 CB SER A 37 -3.896 11.834 3.585 1.00 75.53 C ATOM 551 OG SER A 37 -4.926 12.749 3.232 1.00 31.53 O ATOM 0 H SER A 37 -5.355 10.165 2.383 1.00 33.11 H new ATOM 0 HA SER A 37 -2.991 11.672 1.623 1.00 2.31 H new ATOM 0 HB2 SER A 37 -4.258 11.161 4.362 1.00 75.53 H new ATOM 0 HB3 SER A 37 -3.051 12.381 4.004 1.00 75.53 H new ATOM 0 HG SER A 37 -5.202 13.253 4.026 1.00 31.53 H new ATOM 557 N ILE A 38 -1.080 10.443 2.774 1.00 12.45 N ATOM 558 CA ILE A 38 0.063 9.593 3.156 1.00 14.34 C ATOM 559 C ILE A 38 -0.116 8.938 4.540 1.00 25.40 C ATOM 560 O ILE A 38 0.036 7.725 4.680 1.00 14.21 O ATOM 561 CB ILE A 38 1.385 10.408 3.150 1.00 14.14 C ATOM 562 CG1 ILE A 38 1.674 10.969 1.744 1.00 44.21 C ATOM 563 CG2 ILE A 38 2.556 9.550 3.637 1.00 22.11 C ATOM 564 CD1 ILE A 38 1.947 9.907 0.692 1.00 13.32 C ATOM 0 H ILE A 38 -0.815 11.378 2.465 1.00 12.45 H new ATOM 0 HA ILE A 38 0.110 8.799 2.411 1.00 14.34 H new ATOM 0 HB ILE A 38 1.268 11.246 3.836 1.00 14.14 H new ATOM 0 HG12 ILE A 38 0.824 11.571 1.424 1.00 44.21 H new ATOM 0 HG13 ILE A 38 2.534 11.637 1.801 1.00 44.21 H new ATOM 0 HG21 ILE A 38 3.471 10.142 3.624 1.00 22.11 H new ATOM 0 HG22 ILE A 38 2.359 9.209 4.653 1.00 22.11 H new ATOM 0 HG23 ILE A 38 2.673 8.688 2.981 1.00 22.11 H new ATOM 0 HD11 ILE A 38 2.140 10.387 -0.268 1.00 13.32 H new ATOM 0 HD12 ILE A 38 2.817 9.319 0.986 1.00 13.32 H new ATOM 0 HD13 ILE A 38 1.080 9.253 0.602 1.00 13.32 H new ATOM 576 N TYR A 39 -0.438 9.746 5.553 1.00 4.43 N ATOM 577 CA TYR A 39 -0.602 9.245 6.930 1.00 52.11 C ATOM 578 C TYR A 39 -1.727 8.199 7.023 1.00 3.23 C ATOM 579 O TYR A 39 -1.536 7.116 7.580 1.00 43.35 O ATOM 580 CB TYR A 39 -0.886 10.411 7.888 1.00 45.03 C ATOM 581 CG TYR A 39 -0.998 10.001 9.350 1.00 11.14 C ATOM 582 CD1 TYR A 39 0.128 9.601 10.065 1.00 12.15 C ATOM 583 CD2 TYR A 39 -2.225 10.013 10.013 1.00 3.13 C ATOM 584 CE1 TYR A 39 0.035 9.225 11.390 1.00 20.13 C ATOM 585 CE2 TYR A 39 -2.322 9.636 11.340 1.00 33.53 C ATOM 586 CZ TYR A 39 -1.189 9.243 12.024 1.00 54.21 C ATOM 587 OH TYR A 39 -1.281 8.864 13.345 1.00 52.42 O ATOM 0 H TYR A 39 -0.591 10.749 5.451 1.00 4.43 H new ATOM 0 HA TYR A 39 0.330 8.759 7.219 1.00 52.11 H new ATOM 0 HB2 TYR A 39 -0.091 11.150 7.789 1.00 45.03 H new ATOM 0 HB3 TYR A 39 -1.813 10.898 7.586 1.00 45.03 H new ATOM 0 HD1 TYR A 39 1.090 9.585 9.575 1.00 12.15 H new ATOM 0 HD2 TYR A 39 -3.113 10.322 9.482 1.00 3.13 H new ATOM 0 HE1 TYR A 39 0.919 8.917 11.929 1.00 20.13 H new ATOM 0 HE2 TYR A 39 -3.280 9.649 11.839 1.00 33.53 H new ATOM 0 HH TYR A 39 -2.212 8.934 13.641 1.00 52.42 H new ATOM 597 N GLN A 40 -2.892 8.530 6.470 1.00 53.13 N ATOM 598 CA GLN A 40 -4.040 7.611 6.459 1.00 70.11 C ATOM 599 C GLN A 40 -3.685 6.287 5.757 1.00 71.05 C ATOM 600 O GLN A 40 -3.908 5.197 6.296 1.00 52.14 O ATOM 601 CB GLN A 40 -5.236 8.289 5.767 1.00 4.44 C ATOM 602 CG GLN A 40 -6.476 7.411 5.660 1.00 4.50 C ATOM 603 CD GLN A 40 -7.655 8.141 5.038 1.00 51.40 C ATOM 604 OE1 GLN A 40 -7.822 8.157 3.825 1.00 71.24 O ATOM 605 NE2 GLN A 40 -8.486 8.750 5.862 1.00 32.45 N ATOM 0 H GLN A 40 -3.071 9.428 6.022 1.00 53.13 H new ATOM 0 HA GLN A 40 -4.308 7.375 7.489 1.00 70.11 H new ATOM 0 HB2 GLN A 40 -5.493 9.195 6.316 1.00 4.44 H new ATOM 0 HB3 GLN A 40 -4.935 8.597 4.766 1.00 4.44 H new ATOM 0 HG2 GLN A 40 -6.243 6.530 5.063 1.00 4.50 H new ATOM 0 HG3 GLN A 40 -6.754 7.058 6.653 1.00 4.50 H new ATOM 0 HE21 GLN A 40 -8.321 8.719 6.868 1.00 32.45 H new ATOM 0 HE22 GLN A 40 -9.294 9.252 5.493 1.00 32.45 H new ATOM 614 N VAL A 41 -3.119 6.393 4.556 1.00 4.51 N ATOM 615 CA VAL A 41 -2.644 5.221 3.813 1.00 31.40 C ATOM 616 C VAL A 41 -1.650 4.402 4.648 1.00 74.00 C ATOM 617 O VAL A 41 -1.763 3.176 4.742 1.00 50.21 O ATOM 618 CB VAL A 41 -1.975 5.644 2.480 1.00 40.51 C ATOM 619 CG1 VAL A 41 -1.304 4.454 1.794 1.00 34.51 C ATOM 620 CG2 VAL A 41 -3.000 6.293 1.555 1.00 12.21 C ATOM 0 H VAL A 41 -2.977 7.280 4.073 1.00 4.51 H new ATOM 0 HA VAL A 41 -3.513 4.601 3.593 1.00 31.40 H new ATOM 0 HB VAL A 41 -1.199 6.375 2.708 1.00 40.51 H new ATOM 0 HG11 VAL A 41 -0.844 4.783 0.862 1.00 34.51 H new ATOM 0 HG12 VAL A 41 -0.538 4.040 2.450 1.00 34.51 H new ATOM 0 HG13 VAL A 41 -2.050 3.689 1.580 1.00 34.51 H new ATOM 0 HG21 VAL A 41 -2.516 6.585 0.623 1.00 12.21 H new ATOM 0 HG22 VAL A 41 -3.799 5.583 1.342 1.00 12.21 H new ATOM 0 HG23 VAL A 41 -3.419 7.176 2.038 1.00 12.21 H new ATOM 630 N ARG A 42 -0.692 5.091 5.267 1.00 64.03 N ATOM 631 CA ARG A 42 0.287 4.446 6.143 1.00 22.30 C ATOM 632 C ARG A 42 -0.401 3.599 7.225 1.00 52.14 C ATOM 633 O ARG A 42 0.001 2.465 7.475 1.00 1.31 O ATOM 634 CB ARG A 42 1.202 5.499 6.789 1.00 51.11 C ATOM 635 CG ARG A 42 2.053 4.956 7.935 1.00 71.42 C ATOM 636 CD ARG A 42 3.013 6.003 8.484 1.00 15.35 C ATOM 637 NE ARG A 42 3.623 5.568 9.741 1.00 31.11 N ATOM 638 CZ ARG A 42 4.904 5.566 9.989 1.00 60.45 C ATOM 639 NH1 ARG A 42 5.759 5.918 9.083 1.00 74.13 N ATOM 640 NH2 ARG A 42 5.333 5.193 11.146 1.00 11.14 N ATOM 0 H ARG A 42 -0.572 6.100 5.178 1.00 64.03 H new ATOM 0 HA ARG A 42 0.893 3.778 5.532 1.00 22.30 H new ATOM 0 HB2 ARG A 42 1.860 5.913 6.025 1.00 51.11 H new ATOM 0 HB3 ARG A 42 0.589 6.320 7.161 1.00 51.11 H new ATOM 0 HG2 ARG A 42 1.401 4.608 8.736 1.00 71.42 H new ATOM 0 HG3 ARG A 42 2.620 4.093 7.587 1.00 71.42 H new ATOM 0 HD2 ARG A 42 3.794 6.202 7.750 1.00 15.35 H new ATOM 0 HD3 ARG A 42 2.479 6.940 8.643 1.00 15.35 H new ATOM 0 HE ARG A 42 2.999 5.242 10.479 1.00 31.11 H new ATOM 0 HH11 ARG A 42 5.435 6.203 8.159 1.00 74.13 H new ATOM 0 HH12 ARG A 42 6.757 5.911 9.293 1.00 74.13 H new ATOM 0 HH21 ARG A 42 4.672 4.900 11.865 1.00 11.14 H new ATOM 0 HH22 ARG A 42 6.334 5.191 11.342 1.00 11.14 H new ATOM 654 N LEU A 43 -1.452 4.145 7.842 1.00 71.24 N ATOM 655 CA LEU A 43 -2.207 3.421 8.873 1.00 24.10 C ATOM 656 C LEU A 43 -2.693 2.065 8.341 1.00 34.31 C ATOM 657 O LEU A 43 -2.533 1.027 8.997 1.00 52.13 O ATOM 658 CB LEU A 43 -3.403 4.259 9.355 1.00 45.52 C ATOM 659 CG LEU A 43 -3.043 5.602 10.015 1.00 4.41 C ATOM 660 CD1 LEU A 43 -4.306 6.369 10.397 1.00 40.00 C ATOM 661 CD2 LEU A 43 -2.154 5.382 11.239 1.00 12.14 C ATOM 0 H LEU A 43 -1.800 5.084 7.648 1.00 71.24 H new ATOM 0 HA LEU A 43 -1.541 3.243 9.717 1.00 24.10 H new ATOM 0 HB2 LEU A 43 -4.055 4.455 8.504 1.00 45.52 H new ATOM 0 HB3 LEU A 43 -3.978 3.666 10.067 1.00 45.52 H new ATOM 0 HG LEU A 43 -2.486 6.199 9.293 1.00 4.41 H new ATOM 0 HD11 LEU A 43 -4.030 7.315 10.862 1.00 40.00 H new ATOM 0 HD12 LEU A 43 -4.898 6.563 9.503 1.00 40.00 H new ATOM 0 HD13 LEU A 43 -4.893 5.777 11.099 1.00 40.00 H new ATOM 0 HD21 LEU A 43 -1.911 6.344 11.690 1.00 12.14 H new ATOM 0 HD22 LEU A 43 -2.681 4.763 11.965 1.00 12.14 H new ATOM 0 HD23 LEU A 43 -1.234 4.881 10.936 1.00 12.14 H new ATOM 673 N TYR A 44 -3.270 2.079 7.138 1.00 50.11 N ATOM 674 CA TYR A 44 -3.720 0.843 6.483 1.00 2.55 C ATOM 675 C TYR A 44 -2.540 -0.104 6.207 1.00 53.12 C ATOM 676 O TYR A 44 -2.608 -1.298 6.499 1.00 61.34 O ATOM 677 CB TYR A 44 -4.455 1.157 5.170 1.00 24.34 C ATOM 678 CG TYR A 44 -5.727 1.964 5.354 1.00 4.42 C ATOM 679 CD1 TYR A 44 -6.795 1.456 6.088 1.00 3.21 C ATOM 680 CD2 TYR A 44 -5.865 3.231 4.791 1.00 60.04 C ATOM 681 CE1 TYR A 44 -7.957 2.185 6.259 1.00 12.53 C ATOM 682 CE2 TYR A 44 -7.024 3.964 4.958 1.00 64.13 C ATOM 683 CZ TYR A 44 -8.068 3.438 5.692 1.00 72.24 C ATOM 684 OH TYR A 44 -9.225 4.169 5.865 1.00 15.51 O ATOM 0 H TYR A 44 -3.438 2.927 6.597 1.00 50.11 H new ATOM 0 HA TYR A 44 -4.410 0.345 7.164 1.00 2.55 H new ATOM 0 HB2 TYR A 44 -3.782 1.704 4.510 1.00 24.34 H new ATOM 0 HB3 TYR A 44 -4.700 0.220 4.669 1.00 24.34 H new ATOM 0 HD1 TYR A 44 -6.714 0.475 6.532 1.00 3.21 H new ATOM 0 HD2 TYR A 44 -5.052 3.647 4.214 1.00 60.04 H new ATOM 0 HE1 TYR A 44 -8.774 1.776 6.834 1.00 12.53 H new ATOM 0 HE2 TYR A 44 -7.113 4.945 4.516 1.00 64.13 H new ATOM 0 HH TYR A 44 -9.141 5.029 5.403 1.00 15.51 H new ATOM 694 N LEU A 45 -1.455 0.446 5.666 1.00 61.43 N ATOM 695 CA LEU A 45 -0.273 -0.350 5.313 1.00 2.33 C ATOM 696 C LEU A 45 0.345 -1.029 6.547 1.00 43.00 C ATOM 697 O LEU A 45 0.757 -2.190 6.490 1.00 62.22 O ATOM 698 CB LEU A 45 0.772 0.537 4.621 1.00 33.33 C ATOM 699 CG LEU A 45 0.296 1.244 3.338 1.00 4.43 C ATOM 700 CD1 LEU A 45 1.405 2.115 2.750 1.00 14.32 C ATOM 701 CD2 LEU A 45 -0.200 0.226 2.313 1.00 44.44 C ATOM 0 H LEU A 45 -1.366 1.441 5.461 1.00 61.43 H new ATOM 0 HA LEU A 45 -0.594 -1.135 4.628 1.00 2.33 H new ATOM 0 HB2 LEU A 45 1.107 1.295 5.330 1.00 33.33 H new ATOM 0 HB3 LEU A 45 1.639 -0.076 4.377 1.00 33.33 H new ATOM 0 HG LEU A 45 -0.537 1.896 3.600 1.00 4.43 H new ATOM 0 HD11 LEU A 45 1.043 2.603 1.845 1.00 14.32 H new ATOM 0 HD12 LEU A 45 1.698 2.872 3.478 1.00 14.32 H new ATOM 0 HD13 LEU A 45 2.266 1.493 2.507 1.00 14.32 H new ATOM 0 HD21 LEU A 45 -0.532 0.746 1.414 1.00 44.44 H new ATOM 0 HD22 LEU A 45 0.610 -0.458 2.058 1.00 44.44 H new ATOM 0 HD23 LEU A 45 -1.033 -0.338 2.734 1.00 44.44 H new ATOM 713 N GLU A 46 0.401 -0.295 7.661 1.00 72.32 N ATOM 714 CA GLU A 46 0.909 -0.836 8.927 1.00 34.20 C ATOM 715 C GLU A 46 0.086 -2.051 9.379 1.00 33.23 C ATOM 716 O GLU A 46 0.637 -3.055 9.845 1.00 21.04 O ATOM 717 CB GLU A 46 0.879 0.238 10.024 1.00 62.32 C ATOM 718 CG GLU A 46 1.778 1.438 9.745 1.00 72.43 C ATOM 719 CD GLU A 46 1.765 2.461 10.875 1.00 51.32 C ATOM 720 OE1 GLU A 46 0.682 3.010 11.181 1.00 43.20 O ATOM 721 OE2 GLU A 46 2.840 2.727 11.454 1.00 63.44 O ATOM 0 H GLU A 46 0.100 0.678 7.713 1.00 72.32 H new ATOM 0 HA GLU A 46 1.939 -1.152 8.760 1.00 34.20 H new ATOM 0 HB2 GLU A 46 -0.146 0.587 10.148 1.00 62.32 H new ATOM 0 HB3 GLU A 46 1.178 -0.215 10.969 1.00 62.32 H new ATOM 0 HG2 GLU A 46 2.799 1.092 9.586 1.00 72.43 H new ATOM 0 HG3 GLU A 46 1.457 1.920 8.821 1.00 72.43 H new ATOM 728 N GLN A 47 -1.239 -1.957 9.243 1.00 63.20 N ATOM 729 CA GLN A 47 -2.128 -3.071 9.599 1.00 34.25 C ATOM 730 C GLN A 47 -2.014 -4.220 8.581 1.00 42.54 C ATOM 731 O GLN A 47 -2.128 -5.392 8.938 1.00 5.34 O ATOM 732 CB GLN A 47 -3.581 -2.587 9.712 1.00 33.11 C ATOM 733 CG GLN A 47 -3.782 -1.497 10.763 1.00 41.41 C ATOM 734 CD GLN A 47 -3.344 -1.921 12.161 1.00 15.52 C ATOM 735 OE1 GLN A 47 -3.411 -3.094 12.527 1.00 65.45 O ATOM 736 NE2 GLN A 47 -2.873 -0.974 12.948 1.00 65.25 N ATOM 0 H GLN A 47 -1.719 -1.129 8.892 1.00 63.20 H new ATOM 0 HA GLN A 47 -1.816 -3.454 10.571 1.00 34.25 H new ATOM 0 HB2 GLN A 47 -3.906 -2.210 8.742 1.00 33.11 H new ATOM 0 HB3 GLN A 47 -4.220 -3.436 9.954 1.00 33.11 H new ATOM 0 HG2 GLN A 47 -3.223 -0.609 10.468 1.00 41.41 H new ATOM 0 HG3 GLN A 47 -4.835 -1.216 10.789 1.00 41.41 H new ATOM 0 HE21 GLN A 47 -2.830 -0.010 12.617 1.00 65.25 H new ATOM 0 HE22 GLN A 47 -2.552 -1.205 13.888 1.00 65.25 H new ATOM 745 N LEU A 48 -1.770 -3.882 7.315 1.00 33.44 N ATOM 746 CA LEU A 48 -1.531 -4.897 6.282 1.00 3.31 C ATOM 747 C LEU A 48 -0.228 -5.667 6.550 1.00 53.22 C ATOM 748 O LEU A 48 -0.092 -6.833 6.178 1.00 71.32 O ATOM 749 CB LEU A 48 -1.498 -4.253 4.890 1.00 72.13 C ATOM 750 CG LEU A 48 -2.847 -3.702 4.394 1.00 54.51 C ATOM 751 CD1 LEU A 48 -2.695 -3.038 3.029 1.00 65.24 C ATOM 752 CD2 LEU A 48 -3.892 -4.814 4.341 1.00 30.53 C ATOM 0 H LEU A 48 -1.732 -2.920 6.979 1.00 33.44 H new ATOM 0 HA LEU A 48 -2.355 -5.609 6.316 1.00 3.31 H new ATOM 0 HB2 LEU A 48 -0.772 -3.440 4.900 1.00 72.13 H new ATOM 0 HB3 LEU A 48 -1.139 -4.992 4.173 1.00 72.13 H new ATOM 0 HG LEU A 48 -3.186 -2.945 5.101 1.00 54.51 H new ATOM 0 HD11 LEU A 48 -3.662 -2.657 2.700 1.00 65.24 H new ATOM 0 HD12 LEU A 48 -1.986 -2.214 3.102 1.00 65.24 H new ATOM 0 HD13 LEU A 48 -2.329 -3.769 2.308 1.00 65.24 H new ATOM 0 HD21 LEU A 48 -4.839 -4.406 3.988 1.00 30.53 H new ATOM 0 HD22 LEU A 48 -3.557 -5.596 3.659 1.00 30.53 H new ATOM 0 HD23 LEU A 48 -4.027 -5.235 5.338 1.00 30.53 H new ATOM 764 N HIS A 49 0.730 -5.009 7.195 1.00 74.51 N ATOM 765 CA HIS A 49 1.954 -5.679 7.642 1.00 23.14 C ATOM 766 C HIS A 49 1.665 -6.583 8.854 1.00 42.11 C ATOM 767 O HIS A 49 2.332 -7.599 9.064 1.00 52.22 O ATOM 768 CB HIS A 49 3.022 -4.638 7.999 1.00 44.14 C ATOM 769 CG HIS A 49 4.314 -5.239 8.467 1.00 43.10 C ATOM 770 ND1 HIS A 49 4.597 -5.477 9.792 1.00 41.41 N ATOM 771 CD2 HIS A 49 5.401 -5.648 7.777 1.00 40.22 C ATOM 772 CE1 HIS A 49 5.797 -6.007 9.897 1.00 43.15 C ATOM 773 NE2 HIS A 49 6.307 -6.119 8.692 1.00 50.14 N ATOM 0 H HIS A 49 0.686 -4.015 7.421 1.00 74.51 H new ATOM 0 HA HIS A 49 2.325 -6.303 6.829 1.00 23.14 H new ATOM 0 HB2 HIS A 49 3.216 -4.015 7.126 1.00 44.14 H new ATOM 0 HB3 HIS A 49 2.633 -3.983 8.778 1.00 44.14 H new ATOM 0 HD2 HIS A 49 5.532 -5.611 6.706 1.00 40.22 H new ATOM 0 HE1 HIS A 49 6.280 -6.300 10.817 1.00 43.15 H new ATOM 0 HE2 HIS A 49 7.229 -6.496 8.472 1.00 50.14 H new ATOM 782 N ASP A 50 0.660 -6.202 9.637 1.00 74.21 N ATOM 783 CA ASP A 50 0.272 -6.937 10.844 1.00 33.32 C ATOM 784 C ASP A 50 -0.461 -8.250 10.498 1.00 1.21 C ATOM 785 O ASP A 50 -0.091 -9.326 10.973 1.00 0.51 O ATOM 786 CB ASP A 50 -0.626 -6.041 11.711 1.00 54.44 C ATOM 787 CG ASP A 50 -0.881 -6.615 13.093 1.00 22.50 C ATOM 788 OD1 ASP A 50 -1.669 -7.572 13.218 1.00 21.02 O ATOM 789 OD2 ASP A 50 -0.305 -6.093 14.073 1.00 23.53 O ATOM 0 H ASP A 50 0.090 -5.376 9.456 1.00 74.21 H new ATOM 0 HA ASP A 50 1.175 -7.203 11.394 1.00 33.32 H new ATOM 0 HB2 ASP A 50 -0.162 -5.060 11.811 1.00 54.44 H new ATOM 0 HB3 ASP A 50 -1.579 -5.892 11.204 1.00 54.44 H new ATOM 794 N VAL A 51 -1.499 -8.150 9.665 1.00 75.21 N ATOM 795 CA VAL A 51 -2.334 -9.311 9.306 1.00 23.04 C ATOM 796 C VAL A 51 -1.632 -10.287 8.342 1.00 0.53 C ATOM 797 O VAL A 51 -2.121 -11.392 8.104 1.00 70.42 O ATOM 798 CB VAL A 51 -3.681 -8.860 8.685 1.00 63.34 C ATOM 799 CG1 VAL A 51 -4.479 -8.019 9.678 1.00 55.33 C ATOM 800 CG2 VAL A 51 -3.451 -8.092 7.381 1.00 34.13 C ATOM 0 H VAL A 51 -1.786 -7.277 9.223 1.00 75.21 H new ATOM 0 HA VAL A 51 -2.517 -9.842 10.240 1.00 23.04 H new ATOM 0 HB VAL A 51 -4.262 -9.752 8.452 1.00 63.34 H new ATOM 0 HG11 VAL A 51 -5.420 -7.713 9.222 1.00 55.33 H new ATOM 0 HG12 VAL A 51 -4.684 -8.608 10.572 1.00 55.33 H new ATOM 0 HG13 VAL A 51 -3.904 -7.134 9.950 1.00 55.33 H new ATOM 0 HG21 VAL A 51 -4.411 -7.786 6.965 1.00 34.13 H new ATOM 0 HG22 VAL A 51 -2.844 -7.209 7.581 1.00 34.13 H new ATOM 0 HG23 VAL A 51 -2.934 -8.733 6.667 1.00 34.13 H new ATOM 810 N GLY A 52 -0.493 -9.878 7.781 1.00 53.02 N ATOM 811 CA GLY A 52 0.277 -10.764 6.903 1.00 15.11 C ATOM 812 C GLY A 52 0.004 -10.556 5.415 1.00 54.52 C ATOM 813 O GLY A 52 -0.234 -11.516 4.675 1.00 3.50 O ATOM 0 H GLY A 52 -0.086 -8.952 7.915 1.00 53.02 H new ATOM 0 HA2 GLY A 52 1.340 -10.611 7.092 1.00 15.11 H new ATOM 0 HA3 GLY A 52 0.053 -11.799 7.162 1.00 15.11 H new ATOM 817 N VAL A 53 0.047 -9.302 4.970 1.00 42.21 N ATOM 818 CA VAL A 53 -0.129 -8.967 3.547 1.00 34.33 C ATOM 819 C VAL A 53 1.121 -8.279 2.973 1.00 55.00 C ATOM 820 O VAL A 53 1.660 -8.697 1.946 1.00 52.45 O ATOM 821 CB VAL A 53 -1.360 -8.045 3.328 1.00 22.24 C ATOM 822 CG1 VAL A 53 -1.519 -7.676 1.851 1.00 35.21 C ATOM 823 CG2 VAL A 53 -2.635 -8.701 3.860 1.00 13.11 C ATOM 0 H VAL A 53 0.203 -8.494 5.572 1.00 42.21 H new ATOM 0 HA VAL A 53 -0.291 -9.909 3.023 1.00 34.33 H new ATOM 0 HB VAL A 53 -1.189 -7.126 3.888 1.00 22.24 H new ATOM 0 HG11 VAL A 53 -2.389 -7.030 1.729 1.00 35.21 H new ATOM 0 HG12 VAL A 53 -0.627 -7.152 1.509 1.00 35.21 H new ATOM 0 HG13 VAL A 53 -1.655 -8.583 1.262 1.00 35.21 H new ATOM 0 HG21 VAL A 53 -3.483 -8.036 3.695 1.00 13.11 H new ATOM 0 HG22 VAL A 53 -2.805 -9.642 3.337 1.00 13.11 H new ATOM 0 HG23 VAL A 53 -2.527 -8.893 4.927 1.00 13.11 H new ATOM 833 N LEU A 54 1.580 -7.217 3.639 1.00 13.22 N ATOM 834 CA LEU A 54 2.729 -6.438 3.156 1.00 42.43 C ATOM 835 C LEU A 54 3.928 -6.533 4.108 1.00 74.00 C ATOM 836 O LEU A 54 3.766 -6.669 5.320 1.00 62.30 O ATOM 837 CB LEU A 54 2.335 -4.963 2.988 1.00 15.21 C ATOM 838 CG LEU A 54 1.170 -4.690 2.023 1.00 41.43 C ATOM 839 CD1 LEU A 54 0.858 -3.199 1.972 1.00 12.33 C ATOM 840 CD2 LEU A 54 1.484 -5.223 0.629 1.00 2.14 C ATOM 0 H LEU A 54 1.177 -6.875 4.512 1.00 13.22 H new ATOM 0 HA LEU A 54 3.023 -6.860 2.195 1.00 42.43 H new ATOM 0 HB2 LEU A 54 2.073 -4.562 3.967 1.00 15.21 H new ATOM 0 HB3 LEU A 54 3.208 -4.410 2.640 1.00 15.21 H new ATOM 0 HG LEU A 54 0.289 -5.214 2.394 1.00 41.43 H new ATOM 0 HD11 LEU A 54 0.031 -3.024 1.284 1.00 12.33 H new ATOM 0 HD12 LEU A 54 0.582 -2.851 2.967 1.00 12.33 H new ATOM 0 HD13 LEU A 54 1.738 -2.655 1.628 1.00 12.33 H new ATOM 0 HD21 LEU A 54 0.645 -5.018 -0.036 1.00 2.14 H new ATOM 0 HD22 LEU A 54 2.379 -4.734 0.245 1.00 2.14 H new ATOM 0 HD23 LEU A 54 1.652 -6.299 0.680 1.00 2.14 H new ATOM 852 N GLU A 55 5.130 -6.460 3.547 1.00 73.23 N ATOM 853 CA GLU A 55 6.360 -6.415 4.339 1.00 52.14 C ATOM 854 C GLU A 55 7.048 -5.044 4.216 1.00 62.52 C ATOM 855 O GLU A 55 7.208 -4.512 3.113 1.00 42.50 O ATOM 856 CB GLU A 55 7.324 -7.530 3.908 1.00 72.23 C ATOM 857 CG GLU A 55 8.651 -7.532 4.668 1.00 50.44 C ATOM 858 CD GLU A 55 8.482 -7.675 6.179 1.00 14.22 C ATOM 859 OE1 GLU A 55 8.358 -6.642 6.871 1.00 25.54 O ATOM 860 OE2 GLU A 55 8.473 -8.817 6.684 1.00 53.55 O ATOM 0 H GLU A 55 5.282 -6.430 2.539 1.00 73.23 H new ATOM 0 HA GLU A 55 6.089 -6.570 5.383 1.00 52.14 H new ATOM 0 HB2 GLU A 55 6.835 -8.494 4.049 1.00 72.23 H new ATOM 0 HB3 GLU A 55 7.528 -7.429 2.842 1.00 72.23 H new ATOM 0 HG2 GLU A 55 9.271 -8.349 4.300 1.00 50.44 H new ATOM 0 HG3 GLU A 55 9.185 -6.606 4.455 1.00 50.44 H new ATOM 867 N LYS A 56 7.462 -4.494 5.357 1.00 44.42 N ATOM 868 CA LYS A 56 8.082 -3.168 5.418 1.00 31.31 C ATOM 869 C LYS A 56 9.594 -3.261 5.151 1.00 73.54 C ATOM 870 O LYS A 56 10.382 -3.592 6.041 1.00 62.43 O ATOM 871 CB LYS A 56 7.801 -2.541 6.798 1.00 31.22 C ATOM 872 CG LYS A 56 8.323 -1.117 6.984 1.00 32.21 C ATOM 873 CD LYS A 56 7.754 -0.153 5.943 1.00 20.11 C ATOM 874 CE LYS A 56 7.825 1.296 6.416 1.00 31.33 C ATOM 875 NZ LYS A 56 9.179 1.668 6.899 1.00 45.21 N ATOM 0 H LYS A 56 7.378 -4.953 6.264 1.00 44.42 H new ATOM 0 HA LYS A 56 7.652 -2.532 4.644 1.00 31.31 H new ATOM 0 HB2 LYS A 56 6.724 -2.541 6.967 1.00 31.22 H new ATOM 0 HB3 LYS A 56 8.244 -3.176 7.565 1.00 31.22 H new ATOM 0 HG2 LYS A 56 8.065 -0.765 7.983 1.00 32.21 H new ATOM 0 HG3 LYS A 56 9.411 -1.119 6.918 1.00 32.21 H new ATOM 0 HD2 LYS A 56 8.307 -0.258 5.009 1.00 20.11 H new ATOM 0 HD3 LYS A 56 6.718 -0.416 5.732 1.00 20.11 H new ATOM 0 HE2 LYS A 56 7.540 1.957 5.597 1.00 31.33 H new ATOM 0 HE3 LYS A 56 7.102 1.450 7.217 1.00 31.33 H new ATOM 0 HZ1 LYS A 56 9.224 2.696 7.049 1.00 45.21 H new ATOM 0 HZ2 LYS A 56 9.374 1.179 7.796 1.00 45.21 H new ATOM 0 HZ3 LYS A 56 9.889 1.390 6.191 1.00 45.21 H new ATOM 889 N VAL A 57 9.984 -2.989 3.910 1.00 22.32 N ATOM 890 CA VAL A 57 11.390 -3.069 3.498 1.00 13.33 C ATOM 891 C VAL A 57 12.233 -1.961 4.149 1.00 11.33 C ATOM 892 O VAL A 57 12.059 -0.772 3.855 1.00 0.52 O ATOM 893 CB VAL A 57 11.525 -2.973 1.957 1.00 23.24 C ATOM 894 CG1 VAL A 57 12.982 -3.138 1.519 1.00 4.41 C ATOM 895 CG2 VAL A 57 10.629 -4.000 1.273 1.00 34.13 C ATOM 0 H VAL A 57 9.346 -2.709 3.165 1.00 22.32 H new ATOM 0 HA VAL A 57 11.763 -4.037 3.833 1.00 13.33 H new ATOM 0 HB VAL A 57 11.198 -1.979 1.651 1.00 23.24 H new ATOM 0 HG11 VAL A 57 13.046 -3.066 0.433 1.00 4.41 H new ATOM 0 HG12 VAL A 57 13.589 -2.353 1.971 1.00 4.41 H new ATOM 0 HG13 VAL A 57 13.350 -4.112 1.840 1.00 4.41 H new ATOM 0 HG21 VAL A 57 10.739 -3.916 0.192 1.00 34.13 H new ATOM 0 HG22 VAL A 57 10.917 -5.002 1.590 1.00 34.13 H new ATOM 0 HG23 VAL A 57 9.590 -3.817 1.548 1.00 34.13 H new ATOM 1002 N LEU A 66 9.994 1.106 2.053 1.00 1.15 N ATOM 1003 CA LEU A 66 9.391 0.469 0.874 1.00 32.24 C ATOM 1004 C LEU A 66 8.509 -0.729 1.274 1.00 14.23 C ATOM 1005 O LEU A 66 8.623 -1.254 2.380 1.00 55.33 O ATOM 1006 CB LEU A 66 10.497 0.028 -0.095 1.00 42.44 C ATOM 1007 CG LEU A 66 11.415 1.159 -0.594 1.00 40.05 C ATOM 1008 CD1 LEU A 66 12.522 0.606 -1.487 1.00 12.00 C ATOM 1009 CD2 LEU A 66 10.608 2.227 -1.331 1.00 63.53 C ATOM 0 HA LEU A 66 8.748 1.196 0.378 1.00 32.24 H new ATOM 0 HB2 LEU A 66 11.110 -0.727 0.397 1.00 42.44 H new ATOM 0 HB3 LEU A 66 10.034 -0.451 -0.958 1.00 42.44 H new ATOM 0 HG LEU A 66 11.881 1.624 0.275 1.00 40.05 H new ATOM 0 HD11 LEU A 66 13.158 1.424 -1.827 1.00 12.00 H new ATOM 0 HD12 LEU A 66 13.121 -0.109 -0.923 1.00 12.00 H new ATOM 0 HD13 LEU A 66 12.079 0.108 -2.349 1.00 12.00 H new ATOM 0 HD21 LEU A 66 11.277 3.016 -1.675 1.00 63.53 H new ATOM 0 HD22 LEU A 66 10.107 1.777 -2.188 1.00 63.53 H new ATOM 0 HD23 LEU A 66 9.864 2.651 -0.657 1.00 63.53 H new ATOM 1021 N TRP A 67 7.628 -1.159 0.369 1.00 65.21 N ATOM 1022 CA TRP A 67 6.684 -2.249 0.665 1.00 24.33 C ATOM 1023 C TRP A 67 6.787 -3.401 -0.347 1.00 15.31 C ATOM 1024 O TRP A 67 6.834 -3.186 -1.559 1.00 3.21 O ATOM 1025 CB TRP A 67 5.243 -1.715 0.681 1.00 74.44 C ATOM 1026 CG TRP A 67 5.015 -0.615 1.676 1.00 31.30 C ATOM 1027 CD1 TRP A 67 5.067 0.730 1.443 1.00 34.33 C ATOM 1028 CD2 TRP A 67 4.705 -0.769 3.067 1.00 14.10 C ATOM 1029 NE1 TRP A 67 4.804 1.421 2.599 1.00 5.10 N ATOM 1030 CE2 TRP A 67 4.580 0.525 3.611 1.00 25.43 C ATOM 1031 CE3 TRP A 67 4.519 -1.873 3.905 1.00 63.01 C ATOM 1032 CZ2 TRP A 67 4.278 0.741 4.954 1.00 20.12 C ATOM 1033 CZ3 TRP A 67 4.219 -1.657 5.238 1.00 70.12 C ATOM 1034 CH2 TRP A 67 4.102 -0.357 5.751 1.00 51.44 C ATOM 0 H TRP A 67 7.545 -0.774 -0.572 1.00 65.21 H new ATOM 0 HA TRP A 67 6.949 -2.640 1.647 1.00 24.33 H new ATOM 0 HB2 TRP A 67 4.990 -1.350 -0.314 1.00 74.44 H new ATOM 0 HB3 TRP A 67 4.563 -2.538 0.901 1.00 74.44 H new ATOM 0 HD1 TRP A 67 5.284 1.184 0.487 1.00 34.33 H new ATOM 0 HE1 TRP A 67 4.779 2.437 2.690 1.00 5.10 H new ATOM 0 HE3 TRP A 67 4.608 -2.877 3.518 1.00 63.01 H new ATOM 0 HZ2 TRP A 67 4.186 1.741 5.352 1.00 20.12 H new ATOM 0 HZ3 TRP A 67 4.073 -2.503 5.894 1.00 70.12 H new ATOM 0 HH2 TRP A 67 3.868 -0.220 6.796 1.00 51.44 H new ATOM 1045 N ARG A 68 6.831 -4.631 0.162 1.00 12.12 N ATOM 1046 CA ARG A 68 6.769 -5.835 -0.679 1.00 71.13 C ATOM 1047 C ARG A 68 5.669 -6.783 -0.188 1.00 15.15 C ATOM 1048 O ARG A 68 5.688 -7.216 0.962 1.00 43.21 O ATOM 1049 CB ARG A 68 8.123 -6.572 -0.698 1.00 2.44 C ATOM 1050 CG ARG A 68 9.203 -5.871 -1.515 1.00 21.51 C ATOM 1051 CD ARG A 68 10.451 -6.737 -1.676 1.00 52.15 C ATOM 1052 NE ARG A 68 11.163 -6.943 -0.413 1.00 61.24 N ATOM 1053 CZ ARG A 68 12.322 -7.548 -0.314 1.00 72.32 C ATOM 1054 NH1 ARG A 68 12.869 -8.104 -1.348 1.00 51.52 N ATOM 1055 NH2 ARG A 68 12.920 -7.620 0.831 1.00 14.34 N ATOM 0 H ARG A 68 6.910 -4.825 1.160 1.00 12.12 H new ATOM 0 HA ARG A 68 6.535 -5.515 -1.694 1.00 71.13 H new ATOM 0 HB2 ARG A 68 8.476 -6.688 0.327 1.00 2.44 H new ATOM 0 HB3 ARG A 68 7.973 -7.575 -1.099 1.00 2.44 H new ATOM 0 HG2 ARG A 68 8.807 -5.619 -2.499 1.00 21.51 H new ATOM 0 HG3 ARG A 68 9.473 -4.933 -1.030 1.00 21.51 H new ATOM 0 HD2 ARG A 68 10.166 -7.704 -2.090 1.00 52.15 H new ATOM 0 HD3 ARG A 68 11.123 -6.268 -2.395 1.00 52.15 H new ATOM 0 HE ARG A 68 10.731 -6.594 0.442 1.00 61.24 H new ATOM 0 HH11 ARG A 68 12.398 -8.074 -2.252 1.00 51.52 H new ATOM 0 HH12 ARG A 68 13.771 -8.572 -1.258 1.00 51.52 H new ATOM 0 HH21 ARG A 68 12.490 -7.206 1.658 1.00 14.34 H new ATOM 0 HH22 ARG A 68 13.822 -8.091 0.907 1.00 14.34 H new ATOM 1069 N LEU A 69 4.706 -7.094 -1.055 1.00 61.23 N ATOM 1070 CA LEU A 69 3.619 -8.013 -0.694 1.00 44.21 C ATOM 1071 C LEU A 69 4.123 -9.459 -0.548 1.00 45.21 C ATOM 1072 O LEU A 69 5.062 -9.875 -1.230 1.00 25.20 O ATOM 1073 CB LEU A 69 2.463 -7.921 -1.715 1.00 72.11 C ATOM 1074 CG LEU A 69 2.847 -7.986 -3.210 1.00 53.32 C ATOM 1075 CD1 LEU A 69 3.197 -9.407 -3.651 1.00 32.04 C ATOM 1076 CD2 LEU A 69 1.722 -7.422 -4.072 1.00 45.04 C ATOM 0 H LEU A 69 4.653 -6.728 -2.006 1.00 61.23 H new ATOM 0 HA LEU A 69 3.236 -7.708 0.280 1.00 44.21 H new ATOM 0 HB2 LEU A 69 1.762 -8.730 -1.509 1.00 72.11 H new ATOM 0 HB3 LEU A 69 1.930 -6.986 -1.541 1.00 72.11 H new ATOM 0 HG LEU A 69 3.740 -7.375 -3.345 1.00 53.32 H new ATOM 0 HD11 LEU A 69 3.461 -9.405 -4.709 1.00 32.04 H new ATOM 0 HD12 LEU A 69 4.042 -9.771 -3.067 1.00 32.04 H new ATOM 0 HD13 LEU A 69 2.338 -10.059 -3.492 1.00 32.04 H new ATOM 0 HD21 LEU A 69 2.007 -7.475 -5.123 1.00 45.04 H new ATOM 0 HD22 LEU A 69 0.815 -8.005 -3.913 1.00 45.04 H new ATOM 0 HD23 LEU A 69 1.539 -6.383 -3.797 1.00 45.04 H new ATOM 1088 N LEU A 70 3.503 -10.214 0.355 1.00 3.00 N ATOM 1089 CA LEU A 70 3.922 -11.590 0.639 1.00 73.42 C ATOM 1090 C LEU A 70 3.369 -12.577 -0.400 1.00 32.11 C ATOM 1091 O LEU A 70 2.300 -13.161 -0.207 1.00 64.02 O ATOM 1092 CB LEU A 70 3.477 -11.998 2.053 1.00 71.23 C ATOM 1093 CG LEU A 70 3.966 -11.075 3.185 1.00 22.13 C ATOM 1094 CD1 LEU A 70 3.479 -11.575 4.540 1.00 21.32 C ATOM 1095 CD2 LEU A 70 5.490 -10.954 3.169 1.00 25.40 C ATOM 0 H LEU A 70 2.705 -9.898 0.906 1.00 3.00 H new ATOM 0 HA LEU A 70 5.010 -11.626 0.581 1.00 73.42 H new ATOM 0 HB2 LEU A 70 2.388 -12.032 2.078 1.00 71.23 H new ATOM 0 HB3 LEU A 70 3.832 -13.009 2.251 1.00 71.23 H new ATOM 0 HG LEU A 70 3.545 -10.084 3.017 1.00 22.13 H new ATOM 0 HD11 LEU A 70 3.837 -10.908 5.324 1.00 21.32 H new ATOM 0 HD12 LEU A 70 2.389 -11.596 4.550 1.00 21.32 H new ATOM 0 HD13 LEU A 70 3.862 -12.580 4.716 1.00 21.32 H new ATOM 0 HD21 LEU A 70 5.811 -10.297 3.977 1.00 25.40 H new ATOM 0 HD22 LEU A 70 5.935 -11.940 3.304 1.00 25.40 H new ATOM 0 HD23 LEU A 70 5.812 -10.538 2.214 1.00 25.40 H new