USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 466 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: B 9 CYS SG : rot 121:sc= -0.213 USER MOD Set 1.2: B 12 CYS SG : rot -70:sc= -1.23 USER MOD Set 1.3: B 28 CYS SG : rot 110:sc= 0.507 USER MOD Set 1.4: B 29 CYS SG : rot -36:sc= -6.66! USER MOD Set 2.1: A 9 CYS SG : rot 142:sc= -1.61! USER MOD Set 2.2: A 12 CYS SG : rot -72:sc= 1.07 USER MOD Set 2.3: A 14 GLN : amide:sc= -7.59! C(o=-8.2!,f=-8.8!) USER MOD Set 2.4: A 28 CYS SG : rot -56:sc= 0.505 USER MOD Set 2.5: A 29 CYS SG : rot 113:sc= -0.617 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -1.68 (180deg=-2.65!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0602 USER MOD Single : A 33 MET CE :methyl -173:sc= -11.1! (180deg=-11.2!) USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= 0.0661 (180deg=0.000422) USER MOD Single : A 36 GLN :FLIP amide:sc= -1.38 F(o=-2.8!,f=-1.4) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -1.99 K(o=-2,f=-5.4!) USER MOD Single : B 17 LYS NZ :NH3+ 154:sc= -0.0799 (180deg=-1.02) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 152:sc= -8.34! (180deg=-11.7!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN :FLIP amide:sc= -5.27! C(o=-6.6!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 3.527 4.780 -2.455 1.00 55.21 N ATOM 26 CA GLU A 3 4.012 5.727 -3.444 1.00 51.43 C ATOM 27 C GLU A 3 5.470 5.427 -3.797 1.00 3.14 C ATOM 28 O GLU A 3 6.355 5.547 -2.950 1.00 34.01 O ATOM 29 CB GLU A 3 3.853 7.167 -2.949 1.00 62.24 C ATOM 30 CG GLU A 3 4.400 8.162 -3.975 1.00 10.12 C ATOM 31 CD GLU A 3 4.319 9.596 -3.445 1.00 33.45 C ATOM 32 OE1 GLU A 3 3.229 10.060 -3.075 1.00 65.23 O ATOM 33 OE2 GLU A 3 5.441 10.233 -3.421 1.00 74.33 O ATOM 0 HA GLU A 3 3.411 5.619 -4.347 1.00 51.43 H new ATOM 0 HB2 GLU A 3 2.800 7.376 -2.759 1.00 62.24 H new ATOM 0 HB3 GLU A 3 4.378 7.290 -2.002 1.00 62.24 H new ATOM 0 HG2 GLU A 3 5.435 7.915 -4.210 1.00 10.12 H new ATOM 0 HG3 GLU A 3 3.834 8.081 -4.903 1.00 10.12 H new ATOM 40 N GLY A 4 5.676 5.042 -5.047 1.00 45.32 N ATOM 41 CA GLY A 4 7.013 4.724 -5.522 1.00 74.24 C ATOM 42 C GLY A 4 7.246 3.212 -5.529 1.00 73.04 C ATOM 43 O GLY A 4 8.355 2.753 -5.796 1.00 71.34 O ATOM 0 H GLY A 4 4.940 4.943 -5.746 1.00 45.32 H new ATOM 0 HA2 GLY A 4 7.150 5.121 -6.528 1.00 74.24 H new ATOM 0 HA3 GLY A 4 7.754 5.207 -4.885 1.00 74.24 H new ATOM 47 N ASP A 5 6.182 2.479 -5.232 1.00 51.32 N ATOM 48 CA ASP A 5 6.256 1.029 -5.201 1.00 44.21 C ATOM 49 C ASP A 5 5.680 0.465 -6.502 1.00 10.30 C ATOM 50 O ASP A 5 4.787 1.063 -7.100 1.00 31.44 O ATOM 51 CB ASP A 5 5.442 0.460 -4.037 1.00 63.33 C ATOM 52 CG ASP A 5 6.153 0.477 -2.682 1.00 42.42 C ATOM 53 OD1 ASP A 5 7.021 1.326 -2.427 1.00 74.11 O ATOM 54 OD2 ASP A 5 5.778 -0.442 -1.859 1.00 32.44 O ATOM 0 H ASP A 5 5.264 2.864 -5.011 1.00 51.32 H new ATOM 0 HA ASP A 5 7.302 0.748 -5.080 1.00 44.21 H new ATOM 0 HB2 ASP A 5 4.514 1.026 -3.951 1.00 63.33 H new ATOM 0 HB3 ASP A 5 5.167 -0.568 -4.274 1.00 63.33 H new ATOM 59 N VAL A 6 6.215 -0.679 -6.901 1.00 34.13 N ATOM 60 CA VAL A 6 5.764 -1.331 -8.119 1.00 65.04 C ATOM 61 C VAL A 6 5.058 -2.640 -7.761 1.00 61.34 C ATOM 62 O VAL A 6 5.475 -3.343 -6.842 1.00 24.22 O ATOM 63 CB VAL A 6 6.945 -1.529 -9.074 1.00 35.23 C ATOM 64 CG1 VAL A 6 6.609 -2.561 -10.153 1.00 23.45 C ATOM 65 CG2 VAL A 6 7.372 -0.201 -9.699 1.00 25.11 C ATOM 0 H VAL A 6 6.956 -1.171 -6.403 1.00 34.13 H new ATOM 0 HA VAL A 6 5.041 -0.705 -8.642 1.00 65.04 H new ATOM 0 HB VAL A 6 7.785 -1.911 -8.495 1.00 35.23 H new ATOM 0 HG11 VAL A 6 7.464 -2.683 -10.818 1.00 23.45 H new ATOM 0 HG12 VAL A 6 6.376 -3.516 -9.683 1.00 23.45 H new ATOM 0 HG13 VAL A 6 5.748 -2.219 -10.728 1.00 23.45 H new ATOM 0 HG21 VAL A 6 8.212 -0.369 -10.373 1.00 25.11 H new ATOM 0 HG22 VAL A 6 6.538 0.223 -10.258 1.00 25.11 H new ATOM 0 HG23 VAL A 6 7.671 0.492 -8.912 1.00 25.11 H new ATOM 75 N TYR A 7 4.001 -2.928 -8.507 1.00 23.32 N ATOM 76 CA TYR A 7 3.234 -4.140 -8.280 1.00 32.34 C ATOM 77 C TYR A 7 3.029 -4.912 -9.585 1.00 22.43 C ATOM 78 O TYR A 7 2.653 -4.332 -10.601 1.00 45.03 O ATOM 79 CB TYR A 7 1.872 -3.684 -7.753 1.00 33.01 C ATOM 80 CG TYR A 7 1.832 -3.468 -6.239 1.00 13.24 C ATOM 81 CD1 TYR A 7 2.579 -2.459 -5.665 1.00 74.44 C ATOM 82 CD2 TYR A 7 1.047 -4.281 -5.445 1.00 51.43 C ATOM 83 CE1 TYR A 7 2.541 -2.255 -4.241 1.00 22.05 C ATOM 84 CE2 TYR A 7 1.009 -4.077 -4.021 1.00 12.04 C ATOM 85 CZ TYR A 7 1.758 -3.074 -3.489 1.00 33.32 C ATOM 86 OH TYR A 7 1.722 -2.881 -2.142 1.00 72.23 O ATOM 0 H TYR A 7 3.658 -2.343 -9.269 1.00 23.32 H new ATOM 0 HA TYR A 7 3.754 -4.798 -7.584 1.00 32.34 H new ATOM 0 HB2 TYR A 7 1.594 -2.754 -8.250 1.00 33.01 H new ATOM 0 HB3 TYR A 7 1.122 -4.427 -8.024 1.00 33.01 H new ATOM 0 HD1 TYR A 7 3.192 -1.822 -6.285 1.00 74.44 H new ATOM 0 HD2 TYR A 7 0.461 -5.070 -5.893 1.00 51.43 H new ATOM 0 HE1 TYR A 7 3.121 -1.469 -3.780 1.00 22.05 H new ATOM 0 HE2 TYR A 7 0.400 -4.706 -3.389 1.00 12.04 H new ATOM 0 HH TYR A 7 1.121 -3.538 -1.733 1.00 72.23 H new ATOM 96 N LYS A 8 3.287 -6.211 -9.514 1.00 14.14 N ATOM 97 CA LYS A 8 3.136 -7.068 -10.676 1.00 35.31 C ATOM 98 C LYS A 8 1.891 -7.942 -10.502 1.00 50.52 C ATOM 99 O LYS A 8 1.368 -8.070 -9.397 1.00 0.25 O ATOM 100 CB LYS A 8 4.417 -7.866 -10.923 1.00 62.52 C ATOM 101 CG LYS A 8 4.515 -8.307 -12.385 1.00 71.52 C ATOM 102 CD LYS A 8 5.911 -8.846 -12.703 1.00 21.41 C ATOM 103 CE LYS A 8 5.921 -10.376 -12.703 1.00 2.13 C ATOM 104 NZ LYS A 8 7.236 -10.886 -12.253 1.00 11.32 N ATOM 0 H LYS A 8 3.600 -6.689 -8.669 1.00 14.14 H new ATOM 0 HA LYS A 8 2.983 -6.469 -11.574 1.00 35.31 H new ATOM 0 HB2 LYS A 8 5.284 -7.258 -10.664 1.00 62.52 H new ATOM 0 HB3 LYS A 8 4.436 -8.741 -10.273 1.00 62.52 H new ATOM 0 HG2 LYS A 8 3.770 -9.076 -12.587 1.00 71.52 H new ATOM 0 HG3 LYS A 8 4.289 -7.464 -13.039 1.00 71.52 H new ATOM 0 HD2 LYS A 8 6.234 -8.477 -13.676 1.00 21.41 H new ATOM 0 HD3 LYS A 8 6.625 -8.474 -11.968 1.00 21.41 H new ATOM 0 HE2 LYS A 8 5.135 -10.751 -12.047 1.00 2.13 H new ATOM 0 HE3 LYS A 8 5.704 -10.747 -13.705 1.00 2.13 H new ATOM 0 HZ1 LYS A 8 7.226 -11.926 -12.259 1.00 11.32 H new ATOM 0 HZ2 LYS A 8 7.979 -10.544 -12.895 1.00 11.32 H new ATOM 0 HZ3 LYS A 8 7.428 -10.547 -11.289 1.00 11.32 H new ATOM 117 N CYS A 9 1.453 -8.520 -11.612 1.00 22.25 N ATOM 118 CA CYS A 9 0.281 -9.379 -11.595 1.00 52.43 C ATOM 119 C CYS A 9 0.713 -10.774 -11.143 1.00 34.21 C ATOM 120 O CYS A 9 -0.103 -11.550 -10.647 1.00 71.11 O ATOM 121 CB CYS A 9 -0.416 -9.410 -12.958 1.00 3.15 C ATOM 122 SG CYS A 9 -1.876 -10.511 -13.048 1.00 31.50 S ATOM 0 H CYS A 9 1.889 -8.410 -12.528 1.00 22.25 H new ATOM 0 HA CYS A 9 -0.453 -8.983 -10.893 1.00 52.43 H new ATOM 0 HB2 CYS A 9 -0.726 -8.397 -13.215 1.00 3.15 H new ATOM 0 HB3 CYS A 9 0.305 -9.724 -13.712 1.00 3.15 H new ATOM 0 HG CYS A 9 -2.799 -9.950 -13.772 1.00 31.50 H new ATOM 127 N GLU A 10 1.994 -11.051 -11.330 1.00 24.45 N ATOM 128 CA GLU A 10 2.545 -12.341 -10.947 1.00 3.32 C ATOM 129 C GLU A 10 1.856 -13.464 -11.725 1.00 1.33 C ATOM 130 O GLU A 10 2.004 -14.638 -11.389 1.00 21.44 O ATOM 131 CB GLU A 10 2.423 -12.563 -9.438 1.00 34.11 C ATOM 132 CG GLU A 10 3.572 -11.888 -8.689 1.00 44.43 C ATOM 133 CD GLU A 10 4.833 -12.754 -8.723 1.00 30.41 C ATOM 134 OE1 GLU A 10 4.745 -13.982 -8.574 1.00 73.24 O ATOM 135 OE2 GLU A 10 5.933 -12.108 -8.913 1.00 65.51 O ATOM 0 H GLU A 10 2.667 -10.405 -11.742 1.00 24.45 H new ATOM 0 HA GLU A 10 3.606 -12.350 -11.197 1.00 3.32 H new ATOM 0 HB2 GLU A 10 1.471 -12.166 -9.084 1.00 34.11 H new ATOM 0 HB3 GLU A 10 2.422 -13.632 -9.223 1.00 34.11 H new ATOM 0 HG2 GLU A 10 3.782 -10.917 -9.137 1.00 44.43 H new ATOM 0 HG3 GLU A 10 3.279 -11.706 -7.655 1.00 44.43 H new ATOM 142 N LEU A 11 1.118 -13.064 -12.750 1.00 35.43 N ATOM 143 CA LEU A 11 0.406 -14.023 -13.578 1.00 15.53 C ATOM 144 C LEU A 11 0.652 -13.697 -15.053 1.00 25.51 C ATOM 145 O LEU A 11 1.563 -14.247 -15.669 1.00 42.54 O ATOM 146 CB LEU A 11 -1.075 -14.064 -13.197 1.00 31.34 C ATOM 147 CG LEU A 11 -1.416 -14.817 -11.908 1.00 4.50 C ATOM 148 CD1 LEU A 11 -2.930 -14.935 -11.725 1.00 65.14 C ATOM 149 CD2 LEU A 11 -0.725 -16.182 -11.872 1.00 23.12 C ATOM 0 H LEU A 11 0.998 -12.089 -13.026 1.00 35.43 H new ATOM 0 HA LEU A 11 0.784 -15.031 -13.405 1.00 15.53 H new ATOM 0 HB2 LEU A 11 -1.434 -13.039 -13.101 1.00 31.34 H new ATOM 0 HB3 LEU A 11 -1.628 -14.520 -14.018 1.00 31.34 H new ATOM 0 HG LEU A 11 -1.035 -14.241 -11.065 1.00 4.50 H new ATOM 0 HD11 LEU A 11 -3.144 -15.474 -10.802 1.00 65.14 H new ATOM 0 HD12 LEU A 11 -3.369 -13.939 -11.674 1.00 65.14 H new ATOM 0 HD13 LEU A 11 -3.357 -15.477 -12.569 1.00 65.14 H new ATOM 0 HD21 LEU A 11 -0.984 -16.696 -10.946 1.00 23.12 H new ATOM 0 HD22 LEU A 11 -1.054 -16.779 -12.723 1.00 23.12 H new ATOM 0 HD23 LEU A 11 0.355 -16.044 -11.921 1.00 23.12 H new ATOM 161 N CYS A 12 -0.177 -12.806 -15.575 1.00 43.03 N ATOM 162 CA CYS A 12 -0.061 -12.402 -16.967 1.00 11.34 C ATOM 163 C CYS A 12 1.342 -11.833 -17.185 1.00 63.55 C ATOM 164 O CYS A 12 1.917 -11.989 -18.262 1.00 3.40 O ATOM 165 CB CYS A 12 -1.149 -11.399 -17.357 1.00 74.00 C ATOM 166 SG CYS A 12 -1.103 -9.819 -16.435 1.00 51.13 S ATOM 0 H CYS A 12 -0.932 -12.352 -15.060 1.00 43.03 H new ATOM 0 HA CYS A 12 -0.207 -13.267 -17.613 1.00 11.34 H new ATOM 0 HB2 CYS A 12 -1.061 -11.185 -18.422 1.00 74.00 H new ATOM 0 HB3 CYS A 12 -2.123 -11.864 -17.205 1.00 74.00 H new ATOM 0 HG CYS A 12 -1.507 -10.016 -15.215 1.00 51.13 H new ATOM 171 N GLY A 13 1.855 -11.188 -16.148 1.00 73.02 N ATOM 172 CA GLY A 13 3.180 -10.596 -16.214 1.00 53.10 C ATOM 173 C GLY A 13 3.095 -9.083 -16.421 1.00 32.03 C ATOM 174 O GLY A 13 3.935 -8.498 -17.101 1.00 63.14 O ATOM 0 H GLY A 13 1.376 -11.062 -15.256 1.00 73.02 H new ATOM 0 HA2 GLY A 13 3.724 -10.811 -15.294 1.00 53.10 H new ATOM 0 HA3 GLY A 13 3.743 -11.047 -17.031 1.00 53.10 H new ATOM 178 N GLN A 14 2.072 -8.492 -15.820 1.00 1.22 N ATOM 179 CA GLN A 14 1.867 -7.058 -15.930 1.00 31.33 C ATOM 180 C GLN A 14 2.505 -6.338 -14.741 1.00 2.25 C ATOM 181 O GLN A 14 2.306 -6.732 -13.592 1.00 42.31 O ATOM 182 CB GLN A 14 0.377 -6.724 -16.039 1.00 23.34 C ATOM 183 CG GLN A 14 0.142 -5.219 -15.901 1.00 54.11 C ATOM 184 CD GLN A 14 -0.924 -4.739 -16.889 1.00 3.10 C ATOM 185 OE1 GLN A 14 -0.654 -4.001 -17.823 1.00 65.50 O ATOM 186 NE2 GLN A 14 -2.146 -5.195 -16.632 1.00 20.24 N ATOM 0 H GLN A 14 1.377 -8.980 -15.256 1.00 1.22 H new ATOM 0 HA GLN A 14 2.351 -6.710 -16.842 1.00 31.33 H new ATOM 0 HB2 GLN A 14 -0.008 -7.069 -16.999 1.00 23.34 H new ATOM 0 HB3 GLN A 14 -0.176 -7.255 -15.264 1.00 23.34 H new ATOM 0 HG2 GLN A 14 -0.170 -4.988 -14.883 1.00 54.11 H new ATOM 0 HG3 GLN A 14 1.075 -4.684 -16.078 1.00 54.11 H new ATOM 0 HE21 GLN A 14 -2.303 -5.810 -15.833 1.00 20.24 H new ATOM 0 HE22 GLN A 14 -2.926 -4.930 -17.233 1.00 20.24 H new ATOM 195 N VAL A 15 3.259 -5.294 -15.056 1.00 74.20 N ATOM 196 CA VAL A 15 3.927 -4.515 -14.028 1.00 34.55 C ATOM 197 C VAL A 15 3.404 -3.078 -14.062 1.00 51.32 C ATOM 198 O VAL A 15 3.283 -2.482 -15.132 1.00 24.52 O ATOM 199 CB VAL A 15 5.443 -4.604 -14.207 1.00 24.21 C ATOM 200 CG1 VAL A 15 6.173 -3.869 -13.081 1.00 52.42 C ATOM 201 CG2 VAL A 15 5.901 -6.061 -14.296 1.00 33.20 C ATOM 0 H VAL A 15 3.422 -4.970 -16.009 1.00 74.20 H new ATOM 0 HA VAL A 15 3.706 -4.918 -13.040 1.00 34.55 H new ATOM 0 HB VAL A 15 5.697 -4.115 -15.147 1.00 24.21 H new ATOM 0 HG11 VAL A 15 7.249 -3.948 -13.233 1.00 52.42 H new ATOM 0 HG12 VAL A 15 5.882 -2.818 -13.084 1.00 52.42 H new ATOM 0 HG13 VAL A 15 5.908 -4.316 -12.123 1.00 52.42 H new ATOM 0 HG21 VAL A 15 6.983 -6.095 -14.423 1.00 33.20 H new ATOM 0 HG22 VAL A 15 5.626 -6.585 -13.381 1.00 33.20 H new ATOM 0 HG23 VAL A 15 5.420 -6.542 -15.148 1.00 33.20 H new ATOM 211 N VAL A 16 3.106 -2.561 -12.878 1.00 63.24 N ATOM 212 CA VAL A 16 2.599 -1.205 -12.760 1.00 10.00 C ATOM 213 C VAL A 16 3.216 -0.541 -11.527 1.00 34.12 C ATOM 214 O VAL A 16 3.751 -1.221 -10.653 1.00 60.32 O ATOM 215 CB VAL A 16 1.070 -1.219 -12.730 1.00 13.43 C ATOM 216 CG1 VAL A 16 0.498 -1.567 -14.106 1.00 41.14 C ATOM 217 CG2 VAL A 16 0.551 -2.183 -11.661 1.00 62.00 C ATOM 0 H VAL A 16 3.206 -3.057 -11.993 1.00 63.24 H new ATOM 0 HA VAL A 16 2.888 -0.612 -13.628 1.00 10.00 H new ATOM 0 HB VAL A 16 0.731 -0.216 -12.470 1.00 13.43 H new ATOM 0 HG11 VAL A 16 -0.591 -1.570 -14.057 1.00 41.14 H new ATOM 0 HG12 VAL A 16 0.826 -0.826 -14.835 1.00 41.14 H new ATOM 0 HG13 VAL A 16 0.851 -2.553 -14.408 1.00 41.14 H new ATOM 0 HG21 VAL A 16 -0.539 -2.174 -11.661 1.00 62.00 H new ATOM 0 HG22 VAL A 16 0.905 -3.191 -11.877 1.00 62.00 H new ATOM 0 HG23 VAL A 16 0.917 -1.872 -10.682 1.00 62.00 H new ATOM 227 N LYS A 17 3.118 0.780 -11.495 1.00 31.10 N ATOM 228 CA LYS A 17 3.659 1.544 -10.383 1.00 32.41 C ATOM 229 C LYS A 17 2.508 2.176 -9.597 1.00 43.24 C ATOM 230 O LYS A 17 1.385 2.255 -10.090 1.00 42.44 O ATOM 231 CB LYS A 17 4.694 2.555 -10.881 1.00 30.15 C ATOM 232 CG LYS A 17 5.762 2.815 -9.816 1.00 51.40 C ATOM 233 CD LYS A 17 5.977 4.317 -9.612 1.00 21.34 C ATOM 234 CE LYS A 17 5.119 4.841 -8.458 1.00 44.22 C ATOM 235 NZ LYS A 17 5.627 6.149 -7.989 1.00 3.45 N ATOM 0 H LYS A 17 2.672 1.341 -12.221 1.00 31.10 H new ATOM 0 HA LYS A 17 4.194 0.890 -9.694 1.00 32.41 H new ATOM 0 HB2 LYS A 17 5.165 2.181 -11.790 1.00 30.15 H new ATOM 0 HB3 LYS A 17 4.198 3.491 -11.140 1.00 30.15 H new ATOM 0 HG2 LYS A 17 5.461 2.356 -8.874 1.00 51.40 H new ATOM 0 HG3 LYS A 17 6.700 2.347 -10.114 1.00 51.40 H new ATOM 0 HD2 LYS A 17 7.029 4.513 -9.406 1.00 21.34 H new ATOM 0 HD3 LYS A 17 5.727 4.852 -10.528 1.00 21.34 H new ATOM 0 HE2 LYS A 17 4.083 4.941 -8.783 1.00 44.22 H new ATOM 0 HE3 LYS A 17 5.127 4.125 -7.636 1.00 44.22 H new ATOM 0 HZ1 LYS A 17 5.277 6.333 -7.027 1.00 3.45 H new ATOM 0 HZ2 LYS A 17 6.667 6.135 -7.982 1.00 3.45 H new ATOM 0 HZ3 LYS A 17 5.295 6.900 -8.628 1.00 3.45 H new ATOM 248 N VAL A 18 2.829 2.611 -8.387 1.00 61.40 N ATOM 249 CA VAL A 18 1.837 3.234 -7.528 1.00 43.42 C ATOM 250 C VAL A 18 2.179 4.715 -7.353 1.00 41.22 C ATOM 251 O VAL A 18 2.855 5.091 -6.397 1.00 23.34 O ATOM 252 CB VAL A 18 1.747 2.480 -6.200 1.00 60.12 C ATOM 253 CG1 VAL A 18 0.894 3.250 -5.189 1.00 61.40 C ATOM 254 CG2 VAL A 18 1.204 1.065 -6.409 1.00 40.02 C ATOM 0 H VAL A 18 3.763 2.544 -7.981 1.00 61.40 H new ATOM 0 HA VAL A 18 0.849 3.180 -7.984 1.00 43.42 H new ATOM 0 HB VAL A 18 2.755 2.396 -5.794 1.00 60.12 H new ATOM 0 HG11 VAL A 18 0.846 2.692 -4.254 1.00 61.40 H new ATOM 0 HG12 VAL A 18 1.340 4.228 -5.006 1.00 61.40 H new ATOM 0 HG13 VAL A 18 -0.113 3.379 -5.586 1.00 61.40 H new ATOM 0 HG21 VAL A 18 1.150 0.551 -5.450 1.00 40.02 H new ATOM 0 HG22 VAL A 18 0.208 1.119 -6.848 1.00 40.02 H new ATOM 0 HG23 VAL A 18 1.867 0.516 -7.078 1.00 40.02 H new ATOM 264 N LEU A 19 1.695 5.516 -8.291 1.00 10.42 N ATOM 265 CA LEU A 19 1.941 6.948 -8.252 1.00 13.15 C ATOM 266 C LEU A 19 1.248 7.547 -7.027 1.00 14.24 C ATOM 267 O LEU A 19 1.813 8.399 -6.342 1.00 71.44 O ATOM 268 CB LEU A 19 1.527 7.598 -9.573 1.00 41.32 C ATOM 269 CG LEU A 19 2.356 8.806 -10.014 1.00 53.41 C ATOM 270 CD1 LEU A 19 3.080 8.523 -11.331 1.00 61.33 C ATOM 271 CD2 LEU A 19 1.490 10.065 -10.097 1.00 12.41 C ATOM 0 H LEU A 19 1.134 5.201 -9.082 1.00 10.42 H new ATOM 0 HA LEU A 19 3.007 7.149 -8.145 1.00 13.15 H new ATOM 0 HB2 LEU A 19 1.575 6.843 -10.358 1.00 41.32 H new ATOM 0 HB3 LEU A 19 0.485 7.907 -9.492 1.00 41.32 H new ATOM 0 HG LEU A 19 3.120 8.989 -9.258 1.00 53.41 H new ATOM 0 HD11 LEU A 19 3.662 9.398 -11.622 1.00 61.33 H new ATOM 0 HD12 LEU A 19 3.746 7.670 -11.204 1.00 61.33 H new ATOM 0 HD13 LEU A 19 2.349 8.299 -12.108 1.00 61.33 H new ATOM 0 HD21 LEU A 19 2.104 10.909 -10.413 1.00 12.41 H new ATOM 0 HD22 LEU A 19 0.689 9.909 -10.820 1.00 12.41 H new ATOM 0 HD23 LEU A 19 1.059 10.276 -9.118 1.00 12.41 H new ATOM 283 N GLU A 20 0.031 7.079 -6.787 1.00 23.43 N ATOM 284 CA GLU A 20 -0.746 7.557 -5.657 1.00 3.12 C ATOM 285 C GLU A 20 -1.604 6.427 -5.086 1.00 61.50 C ATOM 286 O GLU A 20 -2.561 5.987 -5.721 1.00 41.44 O ATOM 287 CB GLU A 20 -1.611 8.755 -6.053 1.00 52.35 C ATOM 288 CG GLU A 20 -0.929 10.072 -5.677 1.00 15.05 C ATOM 289 CD GLU A 20 -1.303 11.184 -6.659 1.00 64.02 C ATOM 290 OE1 GLU A 20 -2.453 11.246 -7.119 1.00 21.43 O ATOM 291 OE2 GLU A 20 -0.348 12.004 -6.943 1.00 22.42 O ATOM 0 H GLU A 20 -0.435 6.373 -7.357 1.00 23.43 H new ATOM 0 HA GLU A 20 -0.055 7.890 -4.882 1.00 3.12 H new ATOM 0 HB2 GLU A 20 -1.800 8.733 -7.126 1.00 52.35 H new ATOM 0 HB3 GLU A 20 -2.580 8.688 -5.557 1.00 52.35 H new ATOM 0 HG2 GLU A 20 -1.220 10.361 -4.667 1.00 15.05 H new ATOM 0 HG3 GLU A 20 0.153 9.937 -5.670 1.00 15.05 H new ATOM 298 N GLU A 21 -1.231 5.989 -3.892 1.00 72.32 N ATOM 299 CA GLU A 21 -1.955 4.917 -3.228 1.00 40.35 C ATOM 300 C GLU A 21 -3.445 5.258 -3.142 1.00 63.41 C ATOM 301 O GLU A 21 -3.820 6.428 -3.176 1.00 52.22 O ATOM 302 CB GLU A 21 -1.374 4.641 -1.841 1.00 3.02 C ATOM 303 CG GLU A 21 -1.550 5.852 -0.921 1.00 64.22 C ATOM 304 CD GLU A 21 -0.584 5.786 0.262 1.00 21.34 C ATOM 305 OE1 GLU A 21 -0.336 4.696 0.802 1.00 13.41 O ATOM 306 OE2 GLU A 21 -0.081 6.919 0.620 1.00 33.34 O ATOM 0 H GLU A 21 -0.437 6.357 -3.367 1.00 72.32 H new ATOM 0 HA GLU A 21 -1.844 4.008 -3.819 1.00 40.35 H new ATOM 0 HB2 GLU A 21 -1.866 3.773 -1.403 1.00 3.02 H new ATOM 0 HB3 GLU A 21 -0.315 4.397 -1.928 1.00 3.02 H new ATOM 0 HG2 GLU A 21 -1.379 6.769 -1.484 1.00 64.22 H new ATOM 0 HG3 GLU A 21 -2.576 5.890 -0.556 1.00 64.22 H new ATOM 313 N GLY A 22 -4.252 4.213 -3.032 1.00 3.20 N ATOM 314 CA GLY A 22 -5.691 4.386 -2.939 1.00 74.44 C ATOM 315 C GLY A 22 -6.282 3.496 -1.845 1.00 65.44 C ATOM 316 O GLY A 22 -5.547 2.913 -1.049 1.00 4.44 O ATOM 0 H GLY A 22 -3.936 3.243 -3.005 1.00 3.20 H new ATOM 0 HA2 GLY A 22 -5.922 5.430 -2.727 1.00 74.44 H new ATOM 0 HA3 GLY A 22 -6.152 4.145 -3.897 1.00 74.44 H new ATOM 320 N GLY A 23 -7.605 3.416 -1.841 1.00 1.53 N ATOM 321 CA GLY A 23 -8.302 2.607 -0.857 1.00 30.23 C ATOM 322 C GLY A 23 -8.360 1.142 -1.294 1.00 60.31 C ATOM 323 O GLY A 23 -8.025 0.246 -0.520 1.00 73.41 O ATOM 0 H GLY A 23 -8.212 3.898 -2.504 1.00 1.53 H new ATOM 0 HA2 GLY A 23 -7.797 2.683 0.106 1.00 30.23 H new ATOM 0 HA3 GLY A 23 -9.313 2.989 -0.717 1.00 30.23 H new ATOM 327 N GLY A 24 -8.787 0.944 -2.532 1.00 35.31 N ATOM 328 CA GLY A 24 -8.894 -0.398 -3.082 1.00 1.50 C ATOM 329 C GLY A 24 -7.523 -0.922 -3.516 1.00 34.43 C ATOM 330 O GLY A 24 -6.586 -0.146 -3.697 1.00 52.42 O ATOM 0 H GLY A 24 -9.063 1.690 -3.171 1.00 35.31 H new ATOM 0 HA2 GLY A 24 -9.324 -1.067 -2.337 1.00 1.50 H new ATOM 0 HA3 GLY A 24 -9.572 -0.393 -3.935 1.00 1.50 H new ATOM 334 N THR A 25 -7.450 -2.235 -3.670 1.00 22.20 N ATOM 335 CA THR A 25 -6.210 -2.873 -4.081 1.00 3.53 C ATOM 336 C THR A 25 -6.192 -3.078 -5.597 1.00 20.44 C ATOM 337 O THR A 25 -7.237 -3.039 -6.244 1.00 22.42 O ATOM 338 CB THR A 25 -6.063 -4.174 -3.288 1.00 62.34 C ATOM 339 OG1 THR A 25 -4.737 -4.607 -3.577 1.00 22.41 O ATOM 340 CG2 THR A 25 -6.948 -5.295 -3.835 1.00 51.04 C ATOM 0 H THR A 25 -8.229 -2.875 -3.518 1.00 22.20 H new ATOM 0 HA THR A 25 -5.348 -2.243 -3.861 1.00 3.53 H new ATOM 0 HB THR A 25 -6.311 -3.993 -2.242 1.00 62.34 H new ATOM 0 HG1 THR A 25 -4.556 -5.445 -3.102 1.00 22.41 H new ATOM 0 HG21 THR A 25 -6.806 -6.195 -3.237 1.00 51.04 H new ATOM 0 HG22 THR A 25 -7.993 -4.989 -3.788 1.00 51.04 H new ATOM 0 HG23 THR A 25 -6.677 -5.500 -4.870 1.00 51.04 H new ATOM 348 N LEU A 26 -4.992 -3.293 -6.118 1.00 54.22 N ATOM 349 CA LEU A 26 -4.825 -3.505 -7.545 1.00 41.25 C ATOM 350 C LEU A 26 -5.072 -4.979 -7.870 1.00 44.30 C ATOM 351 O LEU A 26 -4.405 -5.858 -7.326 1.00 75.45 O ATOM 352 CB LEU A 26 -3.457 -2.994 -8.006 1.00 14.43 C ATOM 353 CG LEU A 26 -2.954 -1.719 -7.326 1.00 53.25 C ATOM 354 CD1 LEU A 26 -1.425 -1.658 -7.338 1.00 34.23 C ATOM 355 CD2 LEU A 26 -3.583 -0.476 -7.960 1.00 64.20 C ATOM 0 H LEU A 26 -4.128 -3.325 -5.577 1.00 54.22 H new ATOM 0 HA LEU A 26 -5.561 -2.928 -8.105 1.00 41.25 H new ATOM 0 HB2 LEU A 26 -2.723 -3.783 -7.843 1.00 14.43 H new ATOM 0 HB3 LEU A 26 -3.501 -2.816 -9.080 1.00 14.43 H new ATOM 0 HG LEU A 26 -3.267 -1.741 -6.282 1.00 53.25 H new ATOM 0 HD11 LEU A 26 -1.094 -0.742 -6.849 1.00 34.23 H new ATOM 0 HD12 LEU A 26 -1.022 -2.520 -6.806 1.00 34.23 H new ATOM 0 HD13 LEU A 26 -1.069 -1.668 -8.368 1.00 34.23 H new ATOM 0 HD21 LEU A 26 -3.209 0.417 -7.459 1.00 64.20 H new ATOM 0 HD22 LEU A 26 -3.321 -0.435 -9.017 1.00 64.20 H new ATOM 0 HD23 LEU A 26 -4.667 -0.523 -7.856 1.00 64.20 H new ATOM 367 N VAL A 27 -6.031 -5.204 -8.756 1.00 21.01 N ATOM 368 CA VAL A 27 -6.374 -6.558 -9.159 1.00 51.41 C ATOM 369 C VAL A 27 -6.066 -6.734 -10.647 1.00 64.22 C ATOM 370 O VAL A 27 -6.162 -5.784 -11.423 1.00 21.44 O ATOM 371 CB VAL A 27 -7.835 -6.853 -8.813 1.00 3.53 C ATOM 372 CG1 VAL A 27 -8.374 -8.012 -9.652 1.00 31.33 C ATOM 373 CG2 VAL A 27 -7.997 -7.135 -7.317 1.00 52.34 C ATOM 0 H VAL A 27 -6.581 -4.472 -9.206 1.00 21.01 H new ATOM 0 HA VAL A 27 -5.772 -7.284 -8.613 1.00 51.41 H new ATOM 0 HB VAL A 27 -8.422 -5.966 -9.052 1.00 3.53 H new ATOM 0 HG11 VAL A 27 -9.414 -8.201 -9.386 1.00 31.33 H new ATOM 0 HG12 VAL A 27 -8.311 -7.756 -10.710 1.00 31.33 H new ATOM 0 HG13 VAL A 27 -7.782 -8.907 -9.459 1.00 31.33 H new ATOM 0 HG21 VAL A 27 -9.044 -7.342 -7.097 1.00 52.34 H new ATOM 0 HG22 VAL A 27 -7.391 -7.998 -7.042 1.00 52.34 H new ATOM 0 HG23 VAL A 27 -7.671 -6.266 -6.746 1.00 52.34 H new ATOM 383 N CYS A 28 -5.700 -7.958 -11.002 1.00 54.41 N ATOM 384 CA CYS A 28 -5.378 -8.271 -12.384 1.00 20.40 C ATOM 385 C CYS A 28 -5.555 -9.777 -12.588 1.00 65.32 C ATOM 386 O CYS A 28 -5.033 -10.578 -11.814 1.00 30.44 O ATOM 387 CB CYS A 28 -3.968 -7.807 -12.754 1.00 44.23 C ATOM 388 SG CYS A 28 -3.615 -7.781 -14.550 1.00 62.41 S ATOM 0 H CYS A 28 -5.620 -8.744 -10.357 1.00 54.41 H new ATOM 0 HA CYS A 28 -6.053 -7.733 -13.049 1.00 20.40 H new ATOM 0 HB2 CYS A 28 -3.813 -6.805 -12.353 1.00 44.23 H new ATOM 0 HB3 CYS A 28 -3.246 -8.461 -12.265 1.00 44.23 H new ATOM 0 HG CYS A 28 -3.837 -8.959 -15.053 1.00 62.41 H new ATOM 393 N CYS A 29 -6.293 -10.117 -13.636 1.00 23.14 N ATOM 394 CA CYS A 29 -6.546 -11.513 -13.951 1.00 50.33 C ATOM 395 C CYS A 29 -7.201 -12.169 -12.736 1.00 32.43 C ATOM 396 O CYS A 29 -6.831 -13.277 -12.348 1.00 33.21 O ATOM 397 CB CYS A 29 -5.265 -12.239 -14.370 1.00 50.33 C ATOM 398 SG CYS A 29 -4.386 -11.486 -15.789 1.00 32.24 S ATOM 0 H CYS A 29 -6.723 -9.450 -14.277 1.00 23.14 H new ATOM 0 HA CYS A 29 -7.220 -11.579 -14.805 1.00 50.33 H new ATOM 0 HB2 CYS A 29 -4.587 -12.272 -13.517 1.00 50.33 H new ATOM 0 HB3 CYS A 29 -5.514 -13.270 -14.620 1.00 50.33 H new ATOM 0 HG CYS A 29 -3.245 -11.009 -15.389 1.00 32.24 H new ATOM 403 N GLY A 30 -8.165 -11.459 -12.167 1.00 20.10 N ATOM 404 CA GLY A 30 -8.876 -11.960 -11.003 1.00 1.44 C ATOM 405 C GLY A 30 -7.901 -12.339 -9.886 1.00 22.30 C ATOM 406 O GLY A 30 -8.175 -13.244 -9.100 1.00 32.03 O ATOM 0 H GLY A 30 -8.470 -10.541 -12.491 1.00 20.10 H new ATOM 0 HA2 GLY A 30 -9.571 -11.201 -10.642 1.00 1.44 H new ATOM 0 HA3 GLY A 30 -9.471 -12.830 -11.282 1.00 1.44 H new ATOM 410 N GLU A 31 -6.784 -11.627 -9.852 1.00 63.43 N ATOM 411 CA GLU A 31 -5.767 -11.879 -8.845 1.00 12.23 C ATOM 412 C GLU A 31 -5.336 -10.567 -8.187 1.00 12.34 C ATOM 413 O GLU A 31 -5.424 -9.503 -8.798 1.00 74.41 O ATOM 414 CB GLU A 31 -4.566 -12.610 -9.448 1.00 43.41 C ATOM 415 CG GLU A 31 -3.346 -12.509 -8.532 1.00 2.34 C ATOM 416 CD GLU A 31 -2.270 -13.519 -8.937 1.00 11.25 C ATOM 417 OE1 GLU A 31 -2.582 -14.698 -9.166 1.00 41.13 O ATOM 418 OE2 GLU A 31 -1.074 -13.042 -9.011 1.00 23.23 O ATOM 0 H GLU A 31 -6.561 -10.876 -10.505 1.00 63.43 H new ATOM 0 HA GLU A 31 -6.195 -12.525 -8.078 1.00 12.23 H new ATOM 0 HB2 GLU A 31 -4.818 -13.658 -9.610 1.00 43.41 H new ATOM 0 HB3 GLU A 31 -4.329 -12.185 -10.423 1.00 43.41 H new ATOM 0 HG2 GLU A 31 -2.937 -11.500 -8.575 1.00 2.34 H new ATOM 0 HG3 GLU A 31 -3.646 -12.687 -7.499 1.00 2.34 H new ATOM 425 N ASP A 32 -4.880 -10.685 -6.948 1.00 43.12 N ATOM 426 CA ASP A 32 -4.435 -9.521 -6.201 1.00 2.11 C ATOM 427 C ASP A 32 -2.966 -9.243 -6.525 1.00 72.10 C ATOM 428 O ASP A 32 -2.075 -9.924 -6.018 1.00 51.03 O ATOM 429 CB ASP A 32 -4.551 -9.757 -4.694 1.00 21.52 C ATOM 430 CG ASP A 32 -5.982 -9.805 -4.154 1.00 41.44 C ATOM 431 OD1 ASP A 32 -6.713 -8.786 -4.458 1.00 51.22 O ATOM 432 OD2 ASP A 32 -6.378 -10.765 -3.479 1.00 21.02 O ATOM 0 H ASP A 32 -4.809 -11.569 -6.443 1.00 43.12 H new ATOM 0 HA ASP A 32 -5.065 -8.678 -6.483 1.00 2.11 H new ATOM 0 HB2 ASP A 32 -4.055 -10.696 -4.450 1.00 21.52 H new ATOM 0 HB3 ASP A 32 -4.009 -8.966 -4.175 1.00 21.52 H new ATOM 437 N MET A 33 -2.758 -8.241 -7.366 1.00 62.41 N ATOM 438 CA MET A 33 -1.411 -7.864 -7.763 1.00 33.44 C ATOM 439 C MET A 33 -0.449 -7.939 -6.576 1.00 40.24 C ATOM 440 O MET A 33 -0.793 -7.532 -5.467 1.00 22.21 O ATOM 441 CB MET A 33 -1.423 -6.441 -8.323 1.00 52.20 C ATOM 442 CG MET A 33 -1.363 -6.453 -9.852 1.00 42.02 C ATOM 443 SD MET A 33 -1.959 -4.900 -10.499 1.00 42.12 S ATOM 444 CE MET A 33 -0.892 -3.768 -9.620 1.00 75.42 C ATOM 0 H MET A 33 -3.499 -7.678 -7.784 1.00 62.41 H new ATOM 0 HA MET A 33 -1.069 -8.561 -8.528 1.00 33.44 H new ATOM 0 HB2 MET A 33 -2.325 -5.925 -7.995 1.00 52.20 H new ATOM 0 HB3 MET A 33 -0.575 -5.883 -7.927 1.00 52.20 H new ATOM 0 HG2 MET A 33 -0.339 -6.625 -10.183 1.00 42.02 H new ATOM 0 HG3 MET A 33 -1.965 -7.274 -10.241 1.00 42.02 H new ATOM 0 HE1 MET A 33 -1.212 -2.744 -9.812 1.00 75.42 H new ATOM 0 HE2 MET A 33 -0.948 -3.971 -8.551 1.00 75.42 H new ATOM 0 HE3 MET A 33 0.135 -3.897 -9.961 1.00 75.42 H new ATOM 454 N VAL A 34 0.738 -8.460 -6.849 1.00 65.11 N ATOM 455 CA VAL A 34 1.753 -8.592 -5.817 1.00 43.12 C ATOM 456 C VAL A 34 2.697 -7.389 -5.879 1.00 72.43 C ATOM 457 O VAL A 34 2.720 -6.664 -6.873 1.00 33.31 O ATOM 458 CB VAL A 34 2.479 -9.930 -5.967 1.00 21.34 C ATOM 459 CG1 VAL A 34 3.343 -10.226 -4.739 1.00 2.41 C ATOM 460 CG2 VAL A 34 1.488 -11.066 -6.225 1.00 73.22 C ATOM 0 H VAL A 34 1.020 -8.796 -7.770 1.00 65.11 H new ATOM 0 HA VAL A 34 1.295 -8.595 -4.828 1.00 43.12 H new ATOM 0 HB VAL A 34 3.138 -9.857 -6.832 1.00 21.34 H new ATOM 0 HG11 VAL A 34 3.848 -11.183 -4.872 1.00 2.41 H new ATOM 0 HG12 VAL A 34 4.086 -9.437 -4.618 1.00 2.41 H new ATOM 0 HG13 VAL A 34 2.712 -10.269 -3.852 1.00 2.41 H new ATOM 0 HG21 VAL A 34 2.031 -12.006 -6.328 1.00 73.22 H new ATOM 0 HG22 VAL A 34 0.792 -11.138 -5.389 1.00 73.22 H new ATOM 0 HG23 VAL A 34 0.934 -10.865 -7.142 1.00 73.22 H new ATOM 470 N LYS A 35 3.452 -7.214 -4.805 1.00 34.41 N ATOM 471 CA LYS A 35 4.395 -6.112 -4.725 1.00 3.12 C ATOM 472 C LYS A 35 5.815 -6.647 -4.917 1.00 3.24 C ATOM 473 O LYS A 35 6.172 -7.686 -4.363 1.00 31.33 O ATOM 474 CB LYS A 35 4.201 -5.335 -3.422 1.00 22.44 C ATOM 475 CG LYS A 35 5.190 -4.171 -3.325 1.00 32.53 C ATOM 476 CD LYS A 35 6.461 -4.592 -2.583 1.00 72.31 C ATOM 477 CE LYS A 35 7.606 -3.614 -2.857 1.00 74.12 C ATOM 478 NZ LYS A 35 7.954 -2.868 -1.628 1.00 12.44 N ATOM 0 H LYS A 35 3.430 -7.817 -3.983 1.00 34.41 H new ATOM 0 HA LYS A 35 4.213 -5.396 -5.526 1.00 3.12 H new ATOM 0 HB2 LYS A 35 3.181 -4.955 -3.369 1.00 22.44 H new ATOM 0 HB3 LYS A 35 4.336 -6.004 -2.572 1.00 22.44 H new ATOM 0 HG2 LYS A 35 5.447 -3.823 -4.325 1.00 32.53 H new ATOM 0 HG3 LYS A 35 4.722 -3.334 -2.807 1.00 32.53 H new ATOM 0 HD2 LYS A 35 6.264 -4.635 -1.512 1.00 72.31 H new ATOM 0 HD3 LYS A 35 6.753 -5.595 -2.894 1.00 72.31 H new ATOM 0 HE2 LYS A 35 8.478 -4.158 -3.219 1.00 74.12 H new ATOM 0 HE3 LYS A 35 7.317 -2.917 -3.643 1.00 74.12 H new ATOM 0 HZ1 LYS A 35 8.906 -2.461 -1.727 1.00 12.44 H new ATOM 0 HZ2 LYS A 35 7.265 -2.104 -1.479 1.00 12.44 H new ATOM 0 HZ3 LYS A 35 7.936 -3.514 -0.813 1.00 12.44 H new ATOM 491 N GLN A 36 6.589 -5.914 -5.703 1.00 42.32 N ATOM 492 CA GLN A 36 7.963 -6.301 -5.974 1.00 42.04 C ATOM 493 C GLN A 36 8.865 -5.920 -4.798 1.00 73.44 C ATOM 494 O GLN A 36 9.649 -4.978 -4.892 1.00 50.13 O ATOM 495 CB GLN A 36 8.463 -5.670 -7.275 1.00 43.12 C ATOM 496 CG GLN A 36 7.394 -5.743 -8.367 1.00 43.11 C ATOM 497 CD GLN A 36 7.269 -7.164 -8.918 1.00 34.23 C ATOM 498 OE1 GLN A 36 6.126 -7.767 -8.602 1.00 64.23 O flip ATOM 499 NE2 GLN A 36 8.149 -7.680 -9.585 1.00 13.02 N flip ATOM 0 H GLN A 36 6.291 -5.053 -6.161 1.00 42.32 H new ATOM 0 HA GLN A 36 7.997 -7.384 -6.096 1.00 42.04 H new ATOM 0 HB2 GLN A 36 8.736 -4.630 -7.097 1.00 43.12 H new ATOM 0 HB3 GLN A 36 9.365 -6.183 -7.609 1.00 43.12 H new ATOM 0 HG2 GLN A 36 6.434 -5.420 -7.963 1.00 43.11 H new ATOM 0 HG3 GLN A 36 7.647 -5.057 -9.175 1.00 43.11 H new ATOM 0 HE21 GLN A 36 9.003 -7.162 -9.792 1.00 13.02 H new ATOM 0 HE22 GLN A 36 8.032 -8.630 -9.937 1.00 13.02 H new ATOM 548 N GLY B 4 4.495 2.722 -20.512 1.00 25.30 N ATOM 549 CA GLY B 4 4.705 4.106 -20.125 1.00 22.03 C ATOM 550 C GLY B 4 3.372 4.845 -19.983 1.00 62.15 C ATOM 551 O GLY B 4 3.343 6.073 -19.915 1.00 73.31 O ATOM 0 HA2 GLY B 4 5.249 4.145 -19.181 1.00 22.03 H new ATOM 0 HA3 GLY B 4 5.324 4.606 -20.870 1.00 22.03 H new ATOM 555 N ASP B 5 2.302 4.065 -19.945 1.00 11.02 N ATOM 556 CA ASP B 5 0.969 4.629 -19.813 1.00 10.20 C ATOM 557 C ASP B 5 0.620 4.759 -18.329 1.00 54.22 C ATOM 558 O ASP B 5 1.024 3.928 -17.517 1.00 72.12 O ATOM 559 CB ASP B 5 -0.078 3.727 -20.469 1.00 5.35 C ATOM 560 CG ASP B 5 -0.176 3.850 -21.991 1.00 44.11 C ATOM 561 OD1 ASP B 5 0.696 4.445 -22.641 1.00 71.32 O ATOM 562 OD2 ASP B 5 -1.216 3.296 -22.517 1.00 21.20 O ATOM 0 H ASP B 5 2.331 3.047 -20.003 1.00 11.02 H new ATOM 0 HA ASP B 5 0.964 5.602 -20.304 1.00 10.20 H new ATOM 0 HB2 ASP B 5 0.148 2.691 -20.217 1.00 5.35 H new ATOM 0 HB3 ASP B 5 -1.053 3.954 -20.038 1.00 5.35 H new ATOM 567 N VAL B 6 -0.129 5.808 -18.021 1.00 24.22 N ATOM 568 CA VAL B 6 -0.537 6.058 -16.649 1.00 54.01 C ATOM 569 C VAL B 6 -2.050 5.860 -16.528 1.00 53.31 C ATOM 570 O VAL B 6 -2.804 6.258 -17.415 1.00 13.43 O ATOM 571 CB VAL B 6 -0.079 7.451 -16.211 1.00 70.50 C ATOM 572 CG1 VAL B 6 -1.040 8.044 -15.179 1.00 12.24 C ATOM 573 CG2 VAL B 6 1.351 7.413 -15.670 1.00 61.54 C ATOM 0 H VAL B 6 -0.464 6.494 -18.698 1.00 24.22 H new ATOM 0 HA VAL B 6 -0.060 5.348 -15.973 1.00 54.01 H new ATOM 0 HB VAL B 6 -0.088 8.098 -17.088 1.00 70.50 H new ATOM 0 HG11 VAL B 6 -0.692 9.034 -14.884 1.00 12.24 H new ATOM 0 HG12 VAL B 6 -2.036 8.124 -15.614 1.00 12.24 H new ATOM 0 HG13 VAL B 6 -1.077 7.397 -14.303 1.00 12.24 H new ATOM 0 HG21 VAL B 6 1.652 8.416 -15.366 1.00 61.54 H new ATOM 0 HG22 VAL B 6 1.397 6.744 -14.811 1.00 61.54 H new ATOM 0 HG23 VAL B 6 2.025 7.052 -16.447 1.00 61.54 H new ATOM 583 N TYR B 7 -2.448 5.246 -15.424 1.00 21.21 N ATOM 584 CA TYR B 7 -3.857 4.991 -15.175 1.00 40.43 C ATOM 585 C TYR B 7 -4.268 5.487 -13.788 1.00 31.30 C ATOM 586 O TYR B 7 -3.606 5.185 -12.796 1.00 30.14 O ATOM 587 CB TYR B 7 -4.027 3.471 -15.232 1.00 41.50 C ATOM 588 CG TYR B 7 -4.356 2.934 -16.626 1.00 65.33 C ATOM 589 CD1 TYR B 7 -3.471 3.126 -17.667 1.00 65.32 C ATOM 590 CD2 TYR B 7 -5.538 2.255 -16.842 1.00 73.31 C ATOM 591 CE1 TYR B 7 -3.780 2.619 -18.979 1.00 51.42 C ATOM 592 CE2 TYR B 7 -5.848 1.748 -18.154 1.00 41.31 C ATOM 593 CZ TYR B 7 -4.954 1.956 -19.158 1.00 21.13 C ATOM 594 OH TYR B 7 -5.246 1.477 -20.397 1.00 2.01 O ATOM 0 H TYR B 7 -1.819 4.917 -14.691 1.00 21.21 H new ATOM 0 HA TYR B 7 -4.476 5.509 -15.908 1.00 40.43 H new ATOM 0 HB2 TYR B 7 -3.110 3.000 -14.879 1.00 41.50 H new ATOM 0 HB3 TYR B 7 -4.821 3.178 -14.544 1.00 41.50 H new ATOM 0 HD1 TYR B 7 -2.546 3.657 -17.498 1.00 65.32 H new ATOM 0 HD2 TYR B 7 -6.231 2.104 -16.027 1.00 73.31 H new ATOM 0 HE1 TYR B 7 -3.095 2.762 -19.802 1.00 51.42 H new ATOM 0 HE2 TYR B 7 -6.769 1.215 -18.337 1.00 41.31 H new ATOM 0 HH TYR B 7 -6.115 1.025 -20.376 1.00 2.01 H new ATOM 604 N LYS B 8 -5.358 6.239 -13.762 1.00 41.12 N ATOM 605 CA LYS B 8 -5.865 6.780 -12.512 1.00 52.14 C ATOM 606 C LYS B 8 -7.321 6.348 -12.329 1.00 13.33 C ATOM 607 O LYS B 8 -7.979 5.946 -13.287 1.00 30.03 O ATOM 608 CB LYS B 8 -5.662 8.296 -12.463 1.00 52.31 C ATOM 609 CG LYS B 8 -7.002 9.031 -12.546 1.00 31.14 C ATOM 610 CD LYS B 8 -6.828 10.521 -12.246 1.00 14.44 C ATOM 611 CE LYS B 8 -8.172 11.173 -11.914 1.00 12.40 C ATOM 612 NZ LYS B 8 -8.359 12.409 -12.707 1.00 62.12 N ATOM 0 H LYS B 8 -5.905 6.487 -14.587 1.00 41.12 H new ATOM 0 HA LYS B 8 -5.304 6.379 -11.667 1.00 52.14 H new ATOM 0 HB2 LYS B 8 -5.150 8.568 -11.540 1.00 52.31 H new ATOM 0 HB3 LYS B 8 -5.020 8.608 -13.287 1.00 52.31 H new ATOM 0 HG2 LYS B 8 -7.430 8.904 -13.540 1.00 31.14 H new ATOM 0 HG3 LYS B 8 -7.706 8.593 -11.838 1.00 31.14 H new ATOM 0 HD2 LYS B 8 -6.141 10.650 -11.410 1.00 14.44 H new ATOM 0 HD3 LYS B 8 -6.380 11.019 -13.106 1.00 14.44 H new ATOM 0 HE2 LYS B 8 -8.983 10.475 -12.122 1.00 12.40 H new ATOM 0 HE3 LYS B 8 -8.217 11.406 -10.850 1.00 12.40 H new ATOM 0 HZ1 LYS B 8 -9.276 12.839 -12.469 1.00 62.12 H new ATOM 0 HZ2 LYS B 8 -7.595 13.080 -12.489 1.00 62.12 H new ATOM 0 HZ3 LYS B 8 -8.337 12.178 -13.721 1.00 62.12 H new ATOM 625 N CYS B 9 -7.782 6.446 -11.090 1.00 62.21 N ATOM 626 CA CYS B 9 -9.148 6.070 -10.768 1.00 65.42 C ATOM 627 C CYS B 9 -9.987 7.346 -10.673 1.00 12.13 C ATOM 628 O CYS B 9 -9.444 8.447 -10.605 1.00 20.21 O ATOM 629 CB CYS B 9 -9.219 5.242 -9.483 1.00 42.23 C ATOM 630 SG CYS B 9 -10.746 4.251 -9.292 1.00 34.21 S ATOM 0 H CYS B 9 -7.234 6.780 -10.298 1.00 62.21 H new ATOM 0 HA CYS B 9 -9.548 5.431 -11.556 1.00 65.42 H new ATOM 0 HB2 CYS B 9 -8.361 4.571 -9.452 1.00 42.23 H new ATOM 0 HB3 CYS B 9 -9.129 5.914 -8.629 1.00 42.23 H new ATOM 0 HG CYS B 9 -10.437 2.992 -9.194 1.00 34.21 H new ATOM 635 N GLU B 10 -11.298 7.154 -10.670 1.00 14.45 N ATOM 636 CA GLU B 10 -12.218 8.275 -10.583 1.00 54.41 C ATOM 637 C GLU B 10 -13.002 8.220 -9.271 1.00 24.24 C ATOM 638 O GLU B 10 -13.965 8.962 -9.086 1.00 64.13 O ATOM 639 CB GLU B 10 -13.164 8.303 -11.785 1.00 44.05 C ATOM 640 CG GLU B 10 -12.394 8.109 -13.093 1.00 42.54 C ATOM 641 CD GLU B 10 -12.231 9.438 -13.836 1.00 10.43 C ATOM 642 OE1 GLU B 10 -11.658 10.374 -13.158 1.00 61.22 O ATOM 643 OE2 GLU B 10 -12.641 9.551 -15.001 1.00 22.11 O ATOM 0 H GLU B 10 -11.745 6.239 -10.726 1.00 14.45 H new ATOM 0 HA GLU B 10 -11.637 9.197 -10.597 1.00 54.41 H new ATOM 0 HB2 GLU B 10 -13.914 7.519 -11.681 1.00 44.05 H new ATOM 0 HB3 GLU B 10 -13.698 9.253 -11.810 1.00 44.05 H new ATOM 0 HG2 GLU B 10 -11.413 7.684 -12.882 1.00 42.54 H new ATOM 0 HG3 GLU B 10 -12.921 7.396 -13.727 1.00 42.54 H new ATOM 650 N LEU B 11 -12.560 7.332 -8.392 1.00 64.41 N ATOM 651 CA LEU B 11 -13.207 7.170 -7.101 1.00 74.35 C ATOM 652 C LEU B 11 -12.144 7.125 -6.004 1.00 21.33 C ATOM 653 O LEU B 11 -12.034 8.052 -5.202 1.00 24.33 O ATOM 654 CB LEU B 11 -14.130 5.948 -7.115 1.00 23.23 C ATOM 655 CG LEU B 11 -14.336 5.249 -5.770 1.00 53.20 C ATOM 656 CD1 LEU B 11 -15.308 6.034 -4.887 1.00 11.40 C ATOM 657 CD2 LEU B 11 -14.785 3.800 -5.968 1.00 53.22 C ATOM 0 H LEU B 11 -11.761 6.717 -8.549 1.00 64.41 H new ATOM 0 HA LEU B 11 -13.849 8.024 -6.887 1.00 74.35 H new ATOM 0 HB2 LEU B 11 -15.104 6.257 -7.494 1.00 23.23 H new ATOM 0 HB3 LEU B 11 -13.728 5.222 -7.822 1.00 23.23 H new ATOM 0 HG LEU B 11 -13.379 5.221 -5.250 1.00 53.20 H new ATOM 0 HD11 LEU B 11 -15.437 5.515 -3.937 1.00 11.40 H new ATOM 0 HD12 LEU B 11 -14.909 7.032 -4.704 1.00 11.40 H new ATOM 0 HD13 LEU B 11 -16.272 6.115 -5.390 1.00 11.40 H new ATOM 0 HD21 LEU B 11 -14.924 3.326 -4.996 1.00 53.22 H new ATOM 0 HD22 LEU B 11 -15.726 3.783 -6.518 1.00 53.22 H new ATOM 0 HD23 LEU B 11 -14.025 3.257 -6.531 1.00 53.22 H new ATOM 669 N CYS B 12 -11.387 6.037 -6.001 1.00 62.21 N ATOM 670 CA CYS B 12 -10.335 5.860 -5.015 1.00 22.34 C ATOM 671 C CYS B 12 -9.234 6.884 -5.295 1.00 74.15 C ATOM 672 O CYS B 12 -8.349 7.092 -4.468 1.00 21.05 O ATOM 673 CB CYS B 12 -9.795 4.427 -5.014 1.00 53.22 C ATOM 674 SG CYS B 12 -8.732 4.008 -6.444 1.00 72.22 S ATOM 0 H CYS B 12 -11.482 5.269 -6.666 1.00 62.21 H new ATOM 0 HA CYS B 12 -10.739 6.027 -4.017 1.00 22.34 H new ATOM 0 HB2 CYS B 12 -9.227 4.268 -4.098 1.00 53.22 H new ATOM 0 HB3 CYS B 12 -10.638 3.736 -4.990 1.00 53.22 H new ATOM 0 HG CYS B 12 -9.456 3.955 -7.522 1.00 72.22 H new ATOM 679 N GLY B 13 -9.325 7.497 -6.467 1.00 32.51 N ATOM 680 CA GLY B 13 -8.348 8.495 -6.868 1.00 34.13 C ATOM 681 C GLY B 13 -6.926 7.938 -6.775 1.00 10.53 C ATOM 682 O GLY B 13 -6.027 8.604 -6.264 1.00 10.23 O ATOM 0 H GLY B 13 -10.061 7.321 -7.151 1.00 32.51 H new ATOM 0 HA2 GLY B 13 -8.550 8.817 -7.889 1.00 34.13 H new ATOM 0 HA3 GLY B 13 -8.440 9.375 -6.232 1.00 34.13 H new ATOM 686 N GLN B 14 -6.767 6.722 -7.277 1.00 25.32 N ATOM 687 CA GLN B 14 -5.470 6.068 -7.256 1.00 65.31 C ATOM 688 C GLN B 14 -4.773 6.230 -8.609 1.00 42.12 C ATOM 689 O GLN B 14 -5.411 6.135 -9.656 1.00 35.23 O ATOM 690 CB GLN B 14 -5.606 4.591 -6.883 1.00 11.01 C ATOM 691 CG GLN B 14 -4.284 3.848 -7.093 1.00 14.34 C ATOM 692 CD GLN B 14 -4.058 2.810 -5.990 1.00 53.33 C ATOM 693 OE1 GLN B 14 -3.167 2.926 -5.166 1.00 51.25 O ATOM 694 NE2 GLN B 14 -4.914 1.792 -6.024 1.00 1.42 N ATOM 0 H GLN B 14 -7.515 6.173 -7.701 1.00 25.32 H new ATOM 0 HA GLN B 14 -4.856 6.546 -6.493 1.00 65.31 H new ATOM 0 HB2 GLN B 14 -5.916 4.502 -5.842 1.00 11.01 H new ATOM 0 HB3 GLN B 14 -6.387 4.130 -7.488 1.00 11.01 H new ATOM 0 HG2 GLN B 14 -4.290 3.356 -8.065 1.00 14.34 H new ATOM 0 HG3 GLN B 14 -3.459 4.561 -7.101 1.00 14.34 H new ATOM 0 HE21 GLN B 14 -5.637 1.757 -6.743 1.00 1.42 H new ATOM 0 HE22 GLN B 14 -4.847 1.046 -5.331 1.00 1.42 H new ATOM 703 N VAL B 15 -3.472 6.472 -8.543 1.00 42.23 N ATOM 704 CA VAL B 15 -2.681 6.648 -9.750 1.00 54.21 C ATOM 705 C VAL B 15 -1.612 5.556 -9.818 1.00 24.44 C ATOM 706 O VAL B 15 -0.941 5.277 -8.824 1.00 42.33 O ATOM 707 CB VAL B 15 -2.096 8.061 -9.791 1.00 52.44 C ATOM 708 CG1 VAL B 15 -1.311 8.292 -11.083 1.00 63.45 C ATOM 709 CG2 VAL B 15 -3.193 9.113 -9.621 1.00 53.22 C ATOM 0 H VAL B 15 -2.946 6.550 -7.673 1.00 42.23 H new ATOM 0 HA VAL B 15 -3.308 6.545 -10.636 1.00 54.21 H new ATOM 0 HB VAL B 15 -1.403 8.161 -8.956 1.00 52.44 H new ATOM 0 HG11 VAL B 15 -0.906 9.304 -11.087 1.00 63.45 H new ATOM 0 HG12 VAL B 15 -0.494 7.574 -11.145 1.00 63.45 H new ATOM 0 HG13 VAL B 15 -1.973 8.163 -11.939 1.00 63.45 H new ATOM 0 HG21 VAL B 15 -2.751 10.109 -9.654 1.00 53.22 H new ATOM 0 HG22 VAL B 15 -3.921 9.013 -10.426 1.00 53.22 H new ATOM 0 HG23 VAL B 15 -3.690 8.968 -8.662 1.00 53.22 H new ATOM 719 N VAL B 16 -1.486 4.968 -10.998 1.00 23.14 N ATOM 720 CA VAL B 16 -0.509 3.913 -11.208 1.00 25.14 C ATOM 721 C VAL B 16 0.075 4.037 -12.617 1.00 22.34 C ATOM 722 O VAL B 16 -0.496 4.711 -13.472 1.00 2.43 O ATOM 723 CB VAL B 16 -1.148 2.548 -10.943 1.00 1.10 C ATOM 724 CG1 VAL B 16 -1.483 2.377 -9.460 1.00 1.23 C ATOM 725 CG2 VAL B 16 -2.391 2.347 -11.812 1.00 63.15 C ATOM 0 H VAL B 16 -2.044 5.202 -11.819 1.00 23.14 H new ATOM 0 HA VAL B 16 0.317 4.012 -10.504 1.00 25.14 H new ATOM 0 HB VAL B 16 -0.422 1.781 -11.213 1.00 1.10 H new ATOM 0 HG11 VAL B 16 -1.936 1.399 -9.300 1.00 1.23 H new ATOM 0 HG12 VAL B 16 -0.570 2.456 -8.869 1.00 1.23 H new ATOM 0 HG13 VAL B 16 -2.182 3.155 -9.153 1.00 1.23 H new ATOM 0 HG21 VAL B 16 -2.826 1.369 -11.604 1.00 63.15 H new ATOM 0 HG22 VAL B 16 -3.121 3.124 -11.588 1.00 63.15 H new ATOM 0 HG23 VAL B 16 -2.112 2.404 -12.864 1.00 63.15 H new ATOM 735 N LYS B 17 1.206 3.375 -12.814 1.00 75.44 N ATOM 736 CA LYS B 17 1.873 3.403 -14.105 1.00 33.22 C ATOM 737 C LYS B 17 1.858 1.998 -14.712 1.00 43.40 C ATOM 738 O LYS B 17 1.625 1.017 -14.009 1.00 31.43 O ATOM 739 CB LYS B 17 3.274 4.000 -13.970 1.00 63.14 C ATOM 740 CG LYS B 17 3.962 4.098 -15.334 1.00 32.03 C ATOM 741 CD LYS B 17 5.354 4.720 -15.203 1.00 15.30 C ATOM 742 CE LYS B 17 5.303 6.231 -15.442 1.00 64.04 C ATOM 743 NZ LYS B 17 4.834 6.933 -14.227 1.00 34.40 N ATOM 0 H LYS B 17 1.677 2.817 -12.102 1.00 75.44 H new ATOM 0 HA LYS B 17 1.339 4.055 -14.797 1.00 33.22 H new ATOM 0 HB2 LYS B 17 3.209 4.990 -13.519 1.00 63.14 H new ATOM 0 HB3 LYS B 17 3.873 3.383 -13.300 1.00 63.14 H new ATOM 0 HG2 LYS B 17 4.044 3.105 -15.776 1.00 32.03 H new ATOM 0 HG3 LYS B 17 3.353 4.699 -16.010 1.00 32.03 H new ATOM 0 HD2 LYS B 17 5.754 4.518 -14.209 1.00 15.30 H new ATOM 0 HD3 LYS B 17 6.032 4.257 -15.920 1.00 15.30 H new ATOM 0 HE2 LYS B 17 6.292 6.595 -15.720 1.00 64.04 H new ATOM 0 HE3 LYS B 17 4.637 6.451 -16.276 1.00 64.04 H new ATOM 0 HZ1 LYS B 17 5.203 7.905 -14.223 1.00 34.40 H new ATOM 0 HZ2 LYS B 17 3.794 6.957 -14.220 1.00 34.40 H new ATOM 0 HZ3 LYS B 17 5.174 6.430 -13.383 1.00 34.40 H new ATOM 756 N VAL B 18 2.110 1.947 -16.012 1.00 60.12 N ATOM 757 CA VAL B 18 2.129 0.680 -16.721 1.00 64.43 C ATOM 758 C VAL B 18 3.564 0.360 -17.147 1.00 75.43 C ATOM 759 O VAL B 18 3.967 0.675 -18.267 1.00 34.44 O ATOM 760 CB VAL B 18 1.151 0.724 -17.897 1.00 44.04 C ATOM 761 CG1 VAL B 18 1.337 -0.490 -18.811 1.00 13.25 C ATOM 762 CG2 VAL B 18 -0.294 0.824 -17.406 1.00 63.30 C ATOM 0 H VAL B 18 2.303 2.763 -16.592 1.00 60.12 H new ATOM 0 HA VAL B 18 1.796 -0.128 -16.069 1.00 64.43 H new ATOM 0 HB VAL B 18 1.369 1.619 -18.480 1.00 44.04 H new ATOM 0 HG11 VAL B 18 0.630 -0.434 -19.639 1.00 13.25 H new ATOM 0 HG12 VAL B 18 2.354 -0.498 -19.203 1.00 13.25 H new ATOM 0 HG13 VAL B 18 1.160 -1.403 -18.243 1.00 13.25 H new ATOM 0 HG21 VAL B 18 -0.968 0.854 -18.262 1.00 63.30 H new ATOM 0 HG22 VAL B 18 -0.529 -0.043 -16.789 1.00 63.30 H new ATOM 0 HG23 VAL B 18 -0.416 1.733 -16.817 1.00 63.30 H new ATOM 772 N LEU B 19 4.293 -0.262 -16.233 1.00 41.34 N ATOM 773 CA LEU B 19 5.675 -0.627 -16.501 1.00 35.42 C ATOM 774 C LEU B 19 5.710 -1.721 -17.571 1.00 41.43 C ATOM 775 O LEU B 19 6.556 -1.694 -18.464 1.00 11.33 O ATOM 776 CB LEU B 19 6.387 -1.014 -15.204 1.00 3.33 C ATOM 777 CG LEU B 19 7.870 -0.646 -15.117 1.00 52.23 C ATOM 778 CD1 LEU B 19 8.676 -1.365 -16.201 1.00 4.51 C ATOM 779 CD2 LEU B 19 8.063 0.870 -15.171 1.00 55.43 C ATOM 0 H LEU B 19 3.954 -0.523 -15.307 1.00 41.34 H new ATOM 0 HA LEU B 19 6.225 0.226 -16.898 1.00 35.42 H new ATOM 0 HB2 LEU B 19 5.866 -0.540 -14.372 1.00 3.33 H new ATOM 0 HB3 LEU B 19 6.292 -2.091 -15.068 1.00 3.33 H new ATOM 0 HG LEU B 19 8.251 -0.984 -14.153 1.00 52.23 H new ATOM 0 HD11 LEU B 19 9.727 -1.087 -16.118 1.00 4.51 H new ATOM 0 HD12 LEU B 19 8.575 -2.443 -16.075 1.00 4.51 H new ATOM 0 HD13 LEU B 19 8.301 -1.078 -17.184 1.00 4.51 H new ATOM 0 HD21 LEU B 19 9.126 1.104 -15.107 1.00 55.43 H new ATOM 0 HD22 LEU B 19 7.662 1.255 -16.109 1.00 55.43 H new ATOM 0 HD23 LEU B 19 7.539 1.334 -14.335 1.00 55.43 H new ATOM 791 N GLU B 20 4.781 -2.656 -17.446 1.00 70.25 N ATOM 792 CA GLU B 20 4.695 -3.756 -18.391 1.00 61.42 C ATOM 793 C GLU B 20 3.231 -4.076 -18.703 1.00 62.01 C ATOM 794 O GLU B 20 2.477 -4.474 -17.817 1.00 33.30 O ATOM 795 CB GLU B 20 5.425 -4.992 -17.862 1.00 63.53 C ATOM 796 CG GLU B 20 4.945 -6.260 -18.573 1.00 13.44 C ATOM 797 CD GLU B 20 5.292 -6.218 -20.062 1.00 32.53 C ATOM 798 OE1 GLU B 20 6.469 -6.656 -20.359 1.00 32.22 O ATOM 799 OE2 GLU B 20 4.467 -5.786 -20.879 1.00 71.15 O ATOM 0 H GLU B 20 4.081 -2.675 -16.704 1.00 70.25 H new ATOM 0 HA GLU B 20 5.185 -3.453 -19.316 1.00 61.42 H new ATOM 0 HB2 GLU B 20 6.499 -4.874 -18.007 1.00 63.53 H new ATOM 0 HB3 GLU B 20 5.257 -5.087 -16.789 1.00 63.53 H new ATOM 0 HG2 GLU B 20 5.405 -7.135 -18.113 1.00 13.44 H new ATOM 0 HG3 GLU B 20 3.867 -6.364 -18.450 1.00 13.44 H new ATOM 806 N GLU B 21 2.874 -3.890 -19.966 1.00 2.44 N ATOM 807 CA GLU B 21 1.514 -4.152 -20.405 1.00 23.31 C ATOM 808 C GLU B 21 1.017 -5.478 -19.826 1.00 73.52 C ATOM 809 O GLU B 21 1.816 -6.332 -19.442 1.00 1.44 O ATOM 810 CB GLU B 21 1.422 -4.152 -21.932 1.00 70.11 C ATOM 811 CG GLU B 21 0.983 -2.783 -22.454 1.00 35.01 C ATOM 812 CD GLU B 21 1.737 -2.416 -23.733 1.00 14.31 C ATOM 813 OE1 GLU B 21 2.820 -1.815 -23.664 1.00 61.54 O ATOM 814 OE2 GLU B 21 1.160 -2.776 -24.829 1.00 54.02 O ATOM 0 H GLU B 21 3.503 -3.561 -20.699 1.00 2.44 H new ATOM 0 HA GLU B 21 0.872 -3.352 -20.035 1.00 23.31 H new ATOM 0 HB2 GLU B 21 2.390 -4.414 -22.358 1.00 70.11 H new ATOM 0 HB3 GLU B 21 0.713 -4.914 -22.257 1.00 70.11 H new ATOM 0 HG2 GLU B 21 -0.089 -2.791 -22.650 1.00 35.01 H new ATOM 0 HG3 GLU B 21 1.162 -2.025 -21.692 1.00 35.01 H new ATOM 821 N GLY B 22 -0.301 -5.611 -19.782 1.00 70.54 N ATOM 822 CA GLY B 22 -0.914 -6.819 -19.257 1.00 52.00 C ATOM 823 C GLY B 22 -1.934 -7.391 -20.245 1.00 13.24 C ATOM 824 O GLY B 22 -1.982 -6.977 -21.402 1.00 13.23 O ATOM 0 H GLY B 22 -0.961 -4.902 -20.101 1.00 70.54 H new ATOM 0 HA2 GLY B 22 -0.144 -7.563 -19.053 1.00 52.00 H new ATOM 0 HA3 GLY B 22 -1.405 -6.600 -18.309 1.00 52.00 H new ATOM 828 N GLY B 23 -2.724 -8.332 -19.751 1.00 34.44 N ATOM 829 CA GLY B 23 -3.741 -8.964 -20.576 1.00 24.25 C ATOM 830 C GLY B 23 -5.145 -8.583 -20.102 1.00 71.34 C ATOM 831 O GLY B 23 -6.018 -8.283 -20.915 1.00 42.25 O ATOM 0 H GLY B 23 -2.681 -8.673 -18.790 1.00 34.44 H new ATOM 0 HA2 GLY B 23 -3.610 -8.663 -21.615 1.00 24.25 H new ATOM 0 HA3 GLY B 23 -3.622 -10.047 -20.540 1.00 24.25 H new ATOM 835 N GLY B 24 -5.320 -8.610 -18.789 1.00 2.20 N ATOM 836 CA GLY B 24 -6.604 -8.271 -18.198 1.00 42.44 C ATOM 837 C GLY B 24 -6.745 -6.758 -18.026 1.00 54.34 C ATOM 838 O GLY B 24 -6.158 -5.985 -18.783 1.00 14.24 O ATOM 0 H GLY B 24 -4.594 -8.861 -18.118 1.00 2.20 H new ATOM 0 HA2 GLY B 24 -7.409 -8.646 -18.830 1.00 42.44 H new ATOM 0 HA3 GLY B 24 -6.704 -8.762 -17.230 1.00 42.44 H new ATOM 842 N THR B 25 -7.529 -6.379 -17.028 1.00 10.02 N ATOM 843 CA THR B 25 -7.756 -4.971 -16.746 1.00 53.34 C ATOM 844 C THR B 25 -7.286 -4.627 -15.332 1.00 21.52 C ATOM 845 O THR B 25 -7.406 -5.443 -14.418 1.00 44.35 O ATOM 846 CB THR B 25 -9.238 -4.675 -16.983 1.00 41.42 C ATOM 847 OG1 THR B 25 -9.360 -4.622 -18.403 1.00 22.22 O ATOM 848 CG2 THR B 25 -9.635 -3.271 -16.524 1.00 14.11 C ATOM 0 H THR B 25 -8.016 -7.022 -16.404 1.00 10.02 H new ATOM 0 HA THR B 25 -7.172 -4.335 -17.411 1.00 53.34 H new ATOM 0 HB THR B 25 -9.843 -5.414 -16.458 1.00 41.42 H new ATOM 0 HG1 THR B 25 -10.291 -4.436 -18.645 1.00 22.22 H new ATOM 0 HG21 THR B 25 -10.696 -3.112 -16.715 1.00 14.11 H new ATOM 0 HG22 THR B 25 -9.439 -3.168 -15.457 1.00 14.11 H new ATOM 0 HG23 THR B 25 -9.053 -2.531 -17.073 1.00 14.11 H new ATOM 856 N LEU B 26 -6.761 -3.418 -15.195 1.00 35.42 N ATOM 857 CA LEU B 26 -6.273 -2.957 -13.907 1.00 0.53 C ATOM 858 C LEU B 26 -7.461 -2.557 -13.029 1.00 21.15 C ATOM 859 O LEU B 26 -7.913 -1.414 -13.070 1.00 65.41 O ATOM 860 CB LEU B 26 -5.244 -1.839 -14.093 1.00 72.32 C ATOM 861 CG LEU B 26 -4.089 -2.144 -15.049 1.00 32.00 C ATOM 862 CD1 LEU B 26 -3.201 -0.914 -15.246 1.00 53.22 C ATOM 863 CD2 LEU B 26 -3.289 -3.358 -14.573 1.00 63.34 C ATOM 0 H LEU B 26 -6.663 -2.744 -15.955 1.00 35.42 H new ATOM 0 HA LEU B 26 -5.749 -3.760 -13.389 1.00 0.53 H new ATOM 0 HB2 LEU B 26 -5.763 -0.951 -14.453 1.00 72.32 H new ATOM 0 HB3 LEU B 26 -4.826 -1.591 -13.117 1.00 72.32 H new ATOM 0 HG LEU B 26 -4.509 -2.397 -16.022 1.00 32.00 H new ATOM 0 HD11 LEU B 26 -2.388 -1.158 -15.930 1.00 53.22 H new ATOM 0 HD12 LEU B 26 -3.794 -0.100 -15.663 1.00 53.22 H new ATOM 0 HD13 LEU B 26 -2.787 -0.606 -14.286 1.00 53.22 H new ATOM 0 HD21 LEU B 26 -2.474 -3.553 -15.270 1.00 63.34 H new ATOM 0 HD22 LEU B 26 -2.879 -3.158 -13.583 1.00 63.34 H new ATOM 0 HD23 LEU B 26 -3.943 -4.229 -14.526 1.00 63.34 H new ATOM 875 N VAL B 27 -7.933 -3.524 -12.254 1.00 15.55 N ATOM 876 CA VAL B 27 -9.060 -3.288 -11.368 1.00 12.52 C ATOM 877 C VAL B 27 -8.558 -2.651 -10.070 1.00 31.51 C ATOM 878 O VAL B 27 -7.436 -2.915 -9.639 1.00 10.43 O ATOM 879 CB VAL B 27 -9.826 -4.592 -11.136 1.00 60.14 C ATOM 880 CG1 VAL B 27 -10.886 -4.419 -10.046 1.00 40.11 C ATOM 881 CG2 VAL B 27 -10.454 -5.096 -12.437 1.00 62.12 C ATOM 0 H VAL B 27 -7.556 -4.471 -12.222 1.00 15.55 H new ATOM 0 HA VAL B 27 -9.763 -2.590 -11.823 1.00 12.52 H new ATOM 0 HB VAL B 27 -9.114 -5.343 -10.794 1.00 60.14 H new ATOM 0 HG11 VAL B 27 -11.416 -5.360 -9.901 1.00 40.11 H new ATOM 0 HG12 VAL B 27 -10.404 -4.126 -9.113 1.00 40.11 H new ATOM 0 HG13 VAL B 27 -11.594 -3.647 -10.346 1.00 40.11 H new ATOM 0 HG21 VAL B 27 -10.993 -6.024 -12.245 1.00 62.12 H new ATOM 0 HG22 VAL B 27 -11.147 -4.347 -12.821 1.00 62.12 H new ATOM 0 HG23 VAL B 27 -9.671 -5.277 -13.173 1.00 62.12 H new ATOM 891 N CYS B 28 -9.412 -1.826 -9.483 1.00 12.00 N ATOM 892 CA CYS B 28 -9.070 -1.151 -8.244 1.00 1.51 C ATOM 893 C CYS B 28 -10.359 -0.618 -7.614 1.00 4.00 C ATOM 894 O CYS B 28 -11.114 0.108 -8.257 1.00 51.34 O ATOM 895 CB CYS B 28 -8.043 -0.038 -8.470 1.00 33.32 C ATOM 896 SG CYS B 28 -8.741 1.532 -9.102 1.00 24.32 S ATOM 0 H CYS B 28 -10.341 -1.610 -9.844 1.00 12.00 H new ATOM 0 HA CYS B 28 -8.598 -1.858 -7.561 1.00 1.51 H new ATOM 0 HB2 CYS B 28 -7.531 0.161 -7.529 1.00 33.32 H new ATOM 0 HB3 CYS B 28 -7.291 -0.394 -9.174 1.00 33.32 H new ATOM 0 HG CYS B 28 -8.682 2.439 -8.172 1.00 24.32 H new ATOM 901 N CYS B 29 -10.571 -1.001 -6.363 1.00 44.21 N ATOM 902 CA CYS B 29 -11.755 -0.571 -5.640 1.00 40.22 C ATOM 903 C CYS B 29 -12.976 -0.817 -6.528 1.00 15.30 C ATOM 904 O CYS B 29 -13.630 0.128 -6.966 1.00 1.22 O ATOM 905 CB CYS B 29 -11.652 0.893 -5.204 1.00 44.12 C ATOM 906 SG CYS B 29 -11.912 2.112 -6.542 1.00 54.24 S ATOM 0 H CYS B 29 -9.943 -1.604 -5.832 1.00 44.21 H new ATOM 0 HA CYS B 29 -11.853 -1.149 -4.721 1.00 40.22 H new ATOM 0 HB2 CYS B 29 -12.385 1.076 -4.418 1.00 44.12 H new ATOM 0 HB3 CYS B 29 -10.667 1.059 -4.767 1.00 44.12 H new ATOM 0 HG CYS B 29 -11.414 1.652 -7.651 1.00 54.24 H new ATOM 911 N GLY B 30 -13.247 -2.092 -6.768 1.00 1.44 N ATOM 912 CA GLY B 30 -14.378 -2.474 -7.595 1.00 12.31 C ATOM 913 C GLY B 30 -14.549 -1.507 -8.769 1.00 33.12 C ATOM 914 O GLY B 30 -15.663 -1.298 -9.248 1.00 24.23 O ATOM 0 H GLY B 30 -12.702 -2.873 -6.404 1.00 1.44 H new ATOM 0 HA2 GLY B 30 -14.233 -3.487 -7.971 1.00 12.31 H new ATOM 0 HA3 GLY B 30 -15.286 -2.485 -6.993 1.00 12.31 H new ATOM 918 N GLU B 31 -13.430 -0.944 -9.198 1.00 51.15 N ATOM 919 CA GLU B 31 -13.442 -0.005 -10.307 1.00 63.01 C ATOM 920 C GLU B 31 -12.209 -0.210 -11.190 1.00 14.41 C ATOM 921 O GLU B 31 -11.084 -0.235 -10.694 1.00 2.31 O ATOM 922 CB GLU B 31 -13.522 1.437 -9.804 1.00 35.10 C ATOM 923 CG GLU B 31 -13.212 2.429 -10.927 1.00 21.42 C ATOM 924 CD GLU B 31 -13.570 3.857 -10.512 1.00 12.20 C ATOM 925 OE1 GLU B 31 -14.359 4.051 -9.575 1.00 44.20 O ATOM 926 OE2 GLU B 31 -12.995 4.785 -11.200 1.00 15.22 O ATOM 0 H GLU B 31 -12.508 -1.120 -8.798 1.00 51.15 H new ATOM 0 HA GLU B 31 -14.331 -0.195 -10.908 1.00 63.01 H new ATOM 0 HB2 GLU B 31 -14.518 1.632 -9.407 1.00 35.10 H new ATOM 0 HB3 GLU B 31 -12.818 1.579 -8.984 1.00 35.10 H new ATOM 0 HG2 GLU B 31 -12.154 2.375 -11.182 1.00 21.42 H new ATOM 0 HG3 GLU B 31 -13.770 2.156 -11.822 1.00 21.42 H new ATOM 933 N ASP B 32 -12.463 -0.350 -12.483 1.00 21.43 N ATOM 934 CA ASP B 32 -11.388 -0.552 -13.439 1.00 44.33 C ATOM 935 C ASP B 32 -10.629 0.762 -13.630 1.00 43.05 C ATOM 936 O ASP B 32 -11.080 1.644 -14.360 1.00 1.15 O ATOM 937 CB ASP B 32 -11.935 -0.984 -14.801 1.00 21.03 C ATOM 938 CG ASP B 32 -13.242 -0.307 -15.216 1.00 53.43 C ATOM 939 OD1 ASP B 32 -13.285 0.967 -15.013 1.00 65.43 O ATOM 940 OD2 ASP B 32 -14.172 -0.962 -15.709 1.00 40.35 O ATOM 0 H ASP B 32 -13.398 -0.327 -12.891 1.00 21.43 H new ATOM 0 HA ASP B 32 -10.733 -1.332 -13.050 1.00 44.33 H new ATOM 0 HB2 ASP B 32 -11.180 -0.780 -15.560 1.00 21.03 H new ATOM 0 HB3 ASP B 32 -12.090 -2.063 -14.788 1.00 21.03 H new ATOM 945 N MET B 33 -9.487 0.852 -12.963 1.00 34.22 N ATOM 946 CA MET B 33 -8.661 2.044 -13.049 1.00 42.21 C ATOM 947 C MET B 33 -8.702 2.637 -14.460 1.00 4.31 C ATOM 948 O MET B 33 -8.339 1.971 -15.428 1.00 34.20 O ATOM 949 CB MET B 33 -7.217 1.692 -12.685 1.00 11.43 C ATOM 950 CG MET B 33 -6.656 2.678 -11.657 1.00 64.43 C ATOM 951 SD MET B 33 -5.644 1.811 -10.470 1.00 13.32 S ATOM 952 CE MET B 33 -4.753 0.715 -11.563 1.00 3.31 C ATOM 0 H MET B 33 -9.115 0.118 -12.360 1.00 34.22 H new ATOM 0 HA MET B 33 -9.050 2.785 -12.351 1.00 42.21 H new ATOM 0 HB2 MET B 33 -7.176 0.679 -12.284 1.00 11.43 H new ATOM 0 HB3 MET B 33 -6.598 1.705 -13.582 1.00 11.43 H new ATOM 0 HG2 MET B 33 -6.066 3.444 -12.160 1.00 64.43 H new ATOM 0 HG3 MET B 33 -7.473 3.189 -11.147 1.00 64.43 H new ATOM 0 HE1 MET B 33 -3.783 0.475 -11.127 1.00 3.31 H new ATOM 0 HE2 MET B 33 -5.325 -0.202 -11.704 1.00 3.31 H new ATOM 0 HE3 MET B 33 -4.606 1.202 -12.527 1.00 3.31 H new ATOM 962 N VAL B 34 -9.145 3.884 -14.530 1.00 11.15 N ATOM 963 CA VAL B 34 -9.238 4.574 -15.805 1.00 51.04 C ATOM 964 C VAL B 34 -7.832 4.937 -16.287 1.00 1.02 C ATOM 965 O VAL B 34 -6.888 4.958 -15.499 1.00 21.10 O ATOM 966 CB VAL B 34 -10.158 5.790 -15.676 1.00 11.15 C ATOM 967 CG1 VAL B 34 -10.630 6.268 -17.050 1.00 44.45 C ATOM 968 CG2 VAL B 34 -11.347 5.484 -14.763 1.00 75.12 C ATOM 0 H VAL B 34 -9.443 4.434 -13.724 1.00 11.15 H new ATOM 0 HA VAL B 34 -9.683 3.925 -16.559 1.00 51.04 H new ATOM 0 HB VAL B 34 -9.585 6.597 -15.219 1.00 11.15 H new ATOM 0 HG11 VAL B 34 -11.282 7.133 -16.930 1.00 44.45 H new ATOM 0 HG12 VAL B 34 -9.767 6.546 -17.655 1.00 44.45 H new ATOM 0 HG13 VAL B 34 -11.178 5.467 -17.546 1.00 44.45 H new ATOM 0 HG21 VAL B 34 -11.985 6.365 -14.689 1.00 75.12 H new ATOM 0 HG22 VAL B 34 -11.920 4.655 -15.178 1.00 75.12 H new ATOM 0 HG23 VAL B 34 -10.984 5.214 -13.771 1.00 75.12 H new ATOM 978 N LYS B 35 -7.737 5.213 -17.580 1.00 11.23 N ATOM 979 CA LYS B 35 -6.462 5.573 -18.176 1.00 11.33 C ATOM 980 C LYS B 35 -6.471 7.063 -18.527 1.00 23.34 C ATOM 981 O LYS B 35 -7.511 7.614 -18.886 1.00 71.53 O ATOM 982 CB LYS B 35 -6.150 4.663 -19.366 1.00 33.24 C ATOM 983 CG LYS B 35 -6.664 5.272 -20.672 1.00 31.10 C ATOM 984 CD LYS B 35 -5.570 6.088 -21.364 1.00 21.24 C ATOM 985 CE LYS B 35 -4.521 5.170 -21.996 1.00 5.01 C ATOM 986 NZ LYS B 35 -3.352 5.957 -22.452 1.00 74.41 N ATOM 0 H LYS B 35 -8.522 5.194 -18.231 1.00 11.23 H new ATOM 0 HA LYS B 35 -5.651 5.417 -17.464 1.00 11.33 H new ATOM 0 HB2 LYS B 35 -5.074 4.503 -19.434 1.00 33.24 H new ATOM 0 HB3 LYS B 35 -6.608 3.686 -19.211 1.00 33.24 H new ATOM 0 HG2 LYS B 35 -7.007 4.479 -21.337 1.00 31.10 H new ATOM 0 HG3 LYS B 35 -7.524 5.910 -20.466 1.00 31.10 H new ATOM 0 HD2 LYS B 35 -6.014 6.722 -22.132 1.00 21.24 H new ATOM 0 HD3 LYS B 35 -5.092 6.750 -20.641 1.00 21.24 H new ATOM 0 HE2 LYS B 35 -4.202 4.420 -21.272 1.00 5.01 H new ATOM 0 HE3 LYS B 35 -4.958 4.635 -22.839 1.00 5.01 H new ATOM 0 HZ1 LYS B 35 -2.649 5.320 -22.878 1.00 74.41 H new ATOM 0 HZ2 LYS B 35 -3.658 6.656 -23.158 1.00 74.41 H new ATOM 0 HZ3 LYS B 35 -2.926 6.448 -21.640 1.00 74.41 H new ATOM 999 N GLN B 36 -5.300 7.672 -18.412 1.00 52.51 N ATOM 1000 CA GLN B 36 -5.161 9.087 -18.712 1.00 62.54 C ATOM 1001 C GLN B 36 -4.649 9.277 -20.142 1.00 5.41 C ATOM 1002 O GLN B 36 -3.491 9.642 -20.347 1.00 73.23 O ATOM 1003 CB GLN B 36 -4.238 9.773 -17.704 1.00 12.53 C ATOM 1004 CG GLN B 36 -4.267 9.052 -16.355 1.00 34.25 C ATOM 1005 CD GLN B 36 -5.621 9.235 -15.664 1.00 45.13 C ATOM 1006 OE1 GLN B 36 -6.417 8.173 -15.745 1.00 0.41 O flip ATOM 1007 NE2 GLN B 36 -5.921 10.272 -15.095 1.00 44.42 N flip ATOM 0 H GLN B 36 -4.439 7.212 -18.115 1.00 52.51 H new ATOM 0 HA GLN B 36 -6.143 9.554 -18.632 1.00 62.54 H new ATOM 0 HB2 GLN B 36 -3.219 9.788 -18.090 1.00 12.53 H new ATOM 0 HB3 GLN B 36 -4.545 10.811 -17.572 1.00 12.53 H new ATOM 0 HG2 GLN B 36 -4.070 7.990 -16.502 1.00 34.25 H new ATOM 0 HG3 GLN B 36 -3.473 9.438 -15.715 1.00 34.25 H new ATOM 0 HE21 GLN B 36 -5.261 11.050 -15.071 1.00 44.42 H new ATOM 0 HE22 GLN B 36 -6.831 10.361 -14.644 1.00 44.42 H new