USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=21 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 118:sc= 1.95 USER MOD Set 1.2: B 12 CYS SG : rot -64:sc= -1.55! USER MOD Set 1.3: B 28 CYS SG : rot 112:sc= -1.55! USER MOD Set 1.4: B 29 CYS SG : rot -23:sc= -3.91! USER MOD Set 2.1: A 9 CYS SG : rot 140:sc= -1.32 USER MOD Set 2.2: A 12 CYS SG : rot -73:sc= 0.469 USER MOD Set 2.3: A 14 GLN :FLIP amide:sc= -4.83! C(o=-8.4!,f=-5.1!) USER MOD Set 2.4: A 28 CYS SG : rot 126:sc= 1.61 USER MOD Set 2.5: A 29 CYS SG : rot 112:sc= -1.03 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+ 163:sc= 0 (180deg=-0.45) USER MOD Single : A 25 THR OG1 : rot -128:sc= 0.206 USER MOD Single : A 33 MET CE :methyl -136:sc= -13.5! (180deg=-22!) USER MOD Single : A 35 LYS NZ :NH3+ 150:sc= -0.167 (180deg=-1.12) USER MOD Single : A 36 GLN :FLIP amide:sc= -2.23! C(o=-4!,f=-2.2!) 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= -0.836 K(o=-0.84,f=-6.9!) USER MOD Single : B 17 LYS NZ :NH3+ 152:sc= -1.29! (180deg=-1.85!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 148:sc= -6.23! (180deg=-12!) USER MOD Single : B 35 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.177) USER MOD Single : B 36 GLN :FLIP amide:sc= -0.582 F(o=-1.5!,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 3.627 4.843 -2.494 1.00 61.42 N ATOM 26 CA GLU A 3 4.050 5.360 -3.784 1.00 2.41 C ATOM 27 C GLU A 3 5.513 4.997 -4.048 1.00 63.43 C ATOM 28 O GLU A 3 6.307 4.886 -3.115 1.00 33.12 O ATOM 29 CB GLU A 3 3.840 6.873 -3.864 1.00 54.54 C ATOM 30 CG GLU A 3 4.383 7.434 -5.179 1.00 14.31 C ATOM 31 CD GLU A 3 4.372 8.964 -5.169 1.00 53.04 C ATOM 32 OE1 GLU A 3 4.211 9.576 -4.103 1.00 31.11 O ATOM 33 OE2 GLU A 3 4.539 9.518 -6.322 1.00 14.50 O ATOM 0 HA GLU A 3 3.435 4.898 -4.557 1.00 2.41 H new ATOM 0 HB2 GLU A 3 2.778 7.101 -3.779 1.00 54.54 H new ATOM 0 HB3 GLU A 3 4.339 7.358 -3.025 1.00 54.54 H new ATOM 0 HG2 GLU A 3 5.400 7.075 -5.339 1.00 14.31 H new ATOM 0 HG3 GLU A 3 3.781 7.068 -6.011 1.00 14.31 H new ATOM 40 N GLY A 4 5.825 4.819 -5.324 1.00 40.32 N ATOM 41 CA GLY A 4 7.177 4.471 -5.722 1.00 24.51 C ATOM 42 C GLY A 4 7.365 2.952 -5.753 1.00 61.13 C ATOM 43 O GLY A 4 8.452 2.463 -6.059 1.00 73.22 O ATOM 0 H GLY A 4 5.163 4.910 -6.095 1.00 40.32 H new ATOM 0 HA2 GLY A 4 7.389 4.888 -6.707 1.00 24.51 H new ATOM 0 HA3 GLY A 4 7.890 4.915 -5.028 1.00 24.51 H new ATOM 47 N ASP A 5 6.290 2.248 -5.433 1.00 54.30 N ATOM 48 CA ASP A 5 6.322 0.795 -5.421 1.00 55.32 C ATOM 49 C ASP A 5 5.744 0.265 -6.735 1.00 15.21 C ATOM 50 O ASP A 5 4.862 0.889 -7.326 1.00 24.45 O ATOM 51 CB ASP A 5 5.479 0.235 -4.273 1.00 41.14 C ATOM 52 CG ASP A 5 6.179 0.199 -2.914 1.00 3.14 C ATOM 53 OD1 ASP A 5 6.591 1.343 -2.482 1.00 43.31 O ATOM 54 OD2 ASP A 5 6.325 -0.867 -2.299 1.00 30.13 O ATOM 0 H ASP A 5 5.390 2.657 -5.180 1.00 54.30 H new ATOM 0 HA ASP A 5 7.358 0.482 -5.294 1.00 55.32 H new ATOM 0 HB2 ASP A 5 4.573 0.834 -4.182 1.00 41.14 H new ATOM 0 HB3 ASP A 5 5.168 -0.777 -4.531 1.00 41.14 H new ATOM 59 N VAL A 6 6.263 -0.879 -7.154 1.00 0.24 N ATOM 60 CA VAL A 6 5.810 -1.500 -8.387 1.00 2.05 C ATOM 61 C VAL A 6 5.090 -2.810 -8.059 1.00 13.12 C ATOM 62 O VAL A 6 5.493 -3.532 -7.148 1.00 33.12 O ATOM 63 CB VAL A 6 6.990 -1.689 -9.342 1.00 2.34 C ATOM 64 CG1 VAL A 6 6.634 -2.663 -10.467 1.00 70.43 C ATOM 65 CG2 VAL A 6 7.459 -0.347 -9.907 1.00 42.31 C ATOM 0 H VAL A 6 6.994 -1.393 -6.661 1.00 0.24 H new ATOM 0 HA VAL A 6 5.095 -0.856 -8.899 1.00 2.05 H new ATOM 0 HB VAL A 6 7.815 -2.120 -8.774 1.00 2.34 H new ATOM 0 HG11 VAL A 6 7.490 -2.780 -11.132 1.00 70.43 H new ATOM 0 HG12 VAL A 6 6.371 -3.631 -10.041 1.00 70.43 H new ATOM 0 HG13 VAL A 6 5.787 -2.273 -11.031 1.00 70.43 H new ATOM 0 HG21 VAL A 6 8.299 -0.510 -10.583 1.00 42.31 H new ATOM 0 HG22 VAL A 6 6.641 0.124 -10.452 1.00 42.31 H new ATOM 0 HG23 VAL A 6 7.772 0.302 -9.090 1.00 42.31 H new ATOM 75 N TYR A 7 4.037 -3.075 -8.818 1.00 65.14 N ATOM 76 CA TYR A 7 3.258 -4.286 -8.619 1.00 52.13 C ATOM 77 C TYR A 7 3.134 -5.078 -9.923 1.00 52.32 C ATOM 78 O TYR A 7 2.925 -4.498 -10.988 1.00 61.52 O ATOM 79 CB TYR A 7 1.866 -3.824 -8.182 1.00 42.31 C ATOM 80 CG TYR A 7 1.731 -3.597 -6.676 1.00 22.01 C ATOM 81 CD1 TYR A 7 2.487 -2.625 -6.053 1.00 12.31 C ATOM 82 CD2 TYR A 7 0.852 -4.366 -5.938 1.00 42.44 C ATOM 83 CE1 TYR A 7 2.360 -2.412 -4.635 1.00 75.21 C ATOM 84 CE2 TYR A 7 0.725 -4.152 -4.521 1.00 32.24 C ATOM 85 CZ TYR A 7 1.485 -3.186 -3.938 1.00 31.41 C ATOM 86 OH TYR A 7 1.365 -2.985 -2.599 1.00 34.45 O ATOM 0 H TYR A 7 3.705 -2.473 -9.571 1.00 65.14 H new ATOM 0 HA TYR A 7 3.734 -4.933 -7.882 1.00 52.13 H new ATOM 0 HB2 TYR A 7 1.622 -2.898 -8.702 1.00 42.31 H new ATOM 0 HB3 TYR A 7 1.133 -4.568 -8.494 1.00 42.31 H new ATOM 0 HD1 TYR A 7 3.174 -2.024 -6.630 1.00 12.31 H new ATOM 0 HD2 TYR A 7 0.260 -5.127 -6.425 1.00 42.44 H new ATOM 0 HE1 TYR A 7 2.946 -1.655 -4.136 1.00 75.21 H new ATOM 0 HE2 TYR A 7 0.041 -4.746 -3.933 1.00 32.24 H new ATOM 0 HH TYR A 7 0.703 -3.608 -2.233 1.00 34.45 H new ATOM 96 N LYS A 8 3.267 -6.390 -9.796 1.00 12.13 N ATOM 97 CA LYS A 8 3.171 -7.267 -10.949 1.00 64.05 C ATOM 98 C LYS A 8 1.924 -8.142 -10.818 1.00 34.31 C ATOM 99 O LYS A 8 1.431 -8.366 -9.714 1.00 1.13 O ATOM 100 CB LYS A 8 4.466 -8.064 -11.125 1.00 31.54 C ATOM 101 CG LYS A 8 4.652 -8.495 -12.581 1.00 52.13 C ATOM 102 CD LYS A 8 6.026 -9.133 -12.793 1.00 13.21 C ATOM 103 CE LYS A 8 5.901 -10.477 -13.514 1.00 42.53 C ATOM 104 NZ LYS A 8 6.900 -10.576 -14.601 1.00 61.32 N ATOM 0 H LYS A 8 3.441 -6.867 -8.911 1.00 12.13 H new ATOM 0 HA LYS A 8 3.056 -6.683 -11.862 1.00 64.05 H new ATOM 0 HB2 LYS A 8 5.316 -7.458 -10.810 1.00 31.54 H new ATOM 0 HB3 LYS A 8 4.446 -8.944 -10.482 1.00 31.54 H new ATOM 0 HG2 LYS A 8 3.871 -9.204 -12.857 1.00 52.13 H new ATOM 0 HG3 LYS A 8 4.543 -7.631 -13.236 1.00 52.13 H new ATOM 0 HD2 LYS A 8 6.657 -8.461 -13.375 1.00 13.21 H new ATOM 0 HD3 LYS A 8 6.517 -9.277 -11.830 1.00 13.21 H new ATOM 0 HE2 LYS A 8 6.045 -11.292 -12.804 1.00 42.53 H new ATOM 0 HE3 LYS A 8 4.897 -10.585 -13.924 1.00 42.53 H new ATOM 0 HZ1 LYS A 8 6.802 -11.494 -15.080 1.00 61.32 H new ATOM 0 HZ2 LYS A 8 6.745 -9.809 -15.286 1.00 61.32 H new ATOM 0 HZ3 LYS A 8 7.857 -10.495 -14.202 1.00 61.32 H new ATOM 117 N CYS A 9 1.447 -8.614 -11.961 1.00 45.04 N ATOM 118 CA CYS A 9 0.266 -9.459 -11.988 1.00 21.11 C ATOM 119 C CYS A 9 0.678 -10.874 -11.576 1.00 11.34 C ATOM 120 O CYS A 9 -0.148 -11.652 -11.102 1.00 54.24 O ATOM 121 CB CYS A 9 -0.413 -9.440 -13.359 1.00 2.12 C ATOM 122 SG CYS A 9 -1.904 -10.497 -13.492 1.00 44.52 S ATOM 0 H CYS A 9 1.858 -8.427 -12.876 1.00 45.04 H new ATOM 0 HA CYS A 9 -0.473 -9.077 -11.284 1.00 21.11 H new ATOM 0 HB2 CYS A 9 -0.690 -8.413 -13.597 1.00 2.12 H new ATOM 0 HB3 CYS A 9 0.309 -9.758 -14.111 1.00 2.12 H new ATOM 0 HG CYS A 9 -2.811 -9.882 -14.192 1.00 44.52 H new ATOM 127 N GLU A 10 1.957 -11.164 -11.770 1.00 53.13 N ATOM 128 CA GLU A 10 2.489 -12.471 -11.424 1.00 41.04 C ATOM 129 C GLU A 10 1.800 -13.559 -12.250 1.00 2.13 C ATOM 130 O GLU A 10 1.958 -14.748 -11.972 1.00 45.41 O ATOM 131 CB GLU A 10 2.342 -12.743 -9.926 1.00 62.43 C ATOM 132 CG GLU A 10 3.530 -12.176 -9.146 1.00 42.21 C ATOM 133 CD GLU A 10 4.671 -13.193 -9.068 1.00 41.10 C ATOM 134 OE1 GLU A 10 4.509 -14.259 -8.456 1.00 63.12 O ATOM 135 OE2 GLU A 10 5.755 -12.843 -9.673 1.00 11.42 O ATOM 0 H GLU A 10 2.640 -10.516 -12.162 1.00 53.13 H new ATOM 0 HA GLU A 10 3.553 -12.483 -11.659 1.00 41.04 H new ATOM 0 HB2 GLU A 10 1.417 -12.297 -9.561 1.00 62.43 H new ATOM 0 HB3 GLU A 10 2.268 -13.817 -9.753 1.00 62.43 H new ATOM 0 HG2 GLU A 10 3.883 -11.264 -9.627 1.00 42.21 H new ATOM 0 HG3 GLU A 10 3.212 -11.903 -8.140 1.00 42.21 H new ATOM 142 N LEU A 11 1.051 -13.116 -13.248 1.00 11.41 N ATOM 143 CA LEU A 11 0.338 -14.037 -14.116 1.00 74.30 C ATOM 144 C LEU A 11 0.601 -13.664 -15.576 1.00 54.32 C ATOM 145 O LEU A 11 1.504 -14.210 -16.206 1.00 60.12 O ATOM 146 CB LEU A 11 -1.148 -14.077 -13.750 1.00 23.15 C ATOM 147 CG LEU A 11 -1.508 -14.878 -12.497 1.00 0.25 C ATOM 148 CD1 LEU A 11 -3.011 -14.816 -12.220 1.00 33.01 C ATOM 149 CD2 LEU A 11 -1.003 -16.318 -12.601 1.00 14.10 C ATOM 0 H LEU A 11 0.922 -12.130 -13.475 1.00 11.41 H new ATOM 0 HA LEU A 11 0.705 -15.054 -13.975 1.00 74.30 H new ATOM 0 HB2 LEU A 11 -1.496 -13.053 -13.615 1.00 23.15 H new ATOM 0 HB3 LEU A 11 -1.699 -14.493 -14.594 1.00 23.15 H new ATOM 0 HG LEU A 11 -1.004 -14.422 -11.645 1.00 0.25 H new ATOM 0 HD11 LEU A 11 -3.240 -15.393 -11.324 1.00 33.01 H new ATOM 0 HD12 LEU A 11 -3.311 -13.779 -12.070 1.00 33.01 H new ATOM 0 HD13 LEU A 11 -3.555 -15.232 -13.068 1.00 33.01 H new ATOM 0 HD21 LEU A 11 -1.273 -16.864 -11.697 1.00 14.10 H new ATOM 0 HD22 LEU A 11 -1.457 -16.801 -13.466 1.00 14.10 H new ATOM 0 HD23 LEU A 11 0.081 -16.316 -12.714 1.00 14.10 H new ATOM 161 N CYS A 12 -0.204 -12.735 -16.071 1.00 34.32 N ATOM 162 CA CYS A 12 -0.070 -12.282 -17.444 1.00 72.12 C ATOM 163 C CYS A 12 1.325 -11.679 -17.616 1.00 53.42 C ATOM 164 O CYS A 12 1.881 -11.694 -18.714 1.00 54.53 O ATOM 165 CB CYS A 12 -1.172 -11.291 -17.824 1.00 23.12 C ATOM 166 SG CYS A 12 -1.119 -9.702 -16.920 1.00 0.42 S ATOM 0 H CYS A 12 -0.952 -12.284 -15.544 1.00 34.32 H new ATOM 0 HA CYS A 12 -0.185 -13.128 -18.122 1.00 72.12 H new ATOM 0 HB2 CYS A 12 -1.105 -11.087 -18.893 1.00 23.12 H new ATOM 0 HB3 CYS A 12 -2.140 -11.761 -17.649 1.00 23.12 H new ATOM 0 HG CYS A 12 -1.518 -9.885 -15.696 1.00 0.42 H new ATOM 171 N GLY A 13 1.851 -11.161 -16.516 1.00 31.22 N ATOM 172 CA GLY A 13 3.170 -10.554 -16.531 1.00 45.33 C ATOM 173 C GLY A 13 3.073 -9.034 -16.685 1.00 60.52 C ATOM 174 O GLY A 13 3.928 -8.414 -17.315 1.00 72.33 O ATOM 0 H GLY A 13 1.387 -11.149 -15.608 1.00 31.22 H new ATOM 0 HA2 GLY A 13 3.696 -10.797 -15.608 1.00 45.33 H new ATOM 0 HA3 GLY A 13 3.756 -10.969 -17.351 1.00 45.33 H new ATOM 178 N GLN A 14 2.023 -8.479 -16.098 1.00 42.13 N ATOM 179 CA GLN A 14 1.802 -7.044 -16.162 1.00 30.44 C ATOM 180 C GLN A 14 2.546 -6.342 -15.024 1.00 51.54 C ATOM 181 O GLN A 14 2.475 -6.770 -13.874 1.00 0.11 O ATOM 182 CB GLN A 14 0.308 -6.717 -16.125 1.00 31.24 C ATOM 183 CG GLN A 14 0.080 -5.207 -16.041 1.00 13.01 C ATOM 184 CD GLN A 14 -1.156 -4.885 -15.198 1.00 14.42 C ATOM 185 OE1 GLN A 14 -2.310 -5.149 -15.806 1.00 14.41 O flip ATOM 186 NE2 GLN A 14 -1.067 -4.428 -14.070 1.00 11.35 N flip ATOM 0 H GLN A 14 1.316 -8.997 -15.576 1.00 42.13 H new ATOM 0 HA GLN A 14 2.197 -6.677 -17.109 1.00 30.44 H new ATOM 0 HB2 GLN A 14 -0.177 -7.113 -17.017 1.00 31.24 H new ATOM 0 HB3 GLN A 14 -0.154 -7.207 -15.268 1.00 31.24 H new ATOM 0 HG2 GLN A 14 0.957 -4.727 -15.606 1.00 13.01 H new ATOM 0 HG3 GLN A 14 -0.043 -4.798 -17.044 1.00 13.01 H new ATOM 0 HE21 GLN A 14 -0.149 -4.249 -13.663 1.00 11.35 H new ATOM 0 HE22 GLN A 14 -1.911 -4.225 -13.534 1.00 11.35 H new ATOM 195 N VAL A 15 3.243 -5.274 -15.386 1.00 63.53 N ATOM 196 CA VAL A 15 4.000 -4.508 -14.410 1.00 74.04 C ATOM 197 C VAL A 15 3.480 -3.070 -14.384 1.00 53.43 C ATOM 198 O VAL A 15 3.373 -2.425 -15.427 1.00 71.03 O ATOM 199 CB VAL A 15 5.495 -4.599 -14.721 1.00 1.25 C ATOM 200 CG1 VAL A 15 6.319 -3.848 -13.671 1.00 74.21 C ATOM 201 CG2 VAL A 15 5.945 -6.057 -14.831 1.00 11.02 C ATOM 0 H VAL A 15 3.299 -4.921 -16.341 1.00 63.53 H new ATOM 0 HA VAL A 15 3.864 -4.920 -13.410 1.00 74.04 H new ATOM 0 HB VAL A 15 5.666 -4.123 -15.686 1.00 1.25 H new ATOM 0 HG11 VAL A 15 7.378 -3.928 -13.915 1.00 74.21 H new ATOM 0 HG12 VAL A 15 6.027 -2.798 -13.662 1.00 74.21 H new ATOM 0 HG13 VAL A 15 6.139 -4.283 -12.688 1.00 74.21 H new ATOM 0 HG21 VAL A 15 7.012 -6.093 -15.053 1.00 11.02 H new ATOM 0 HG22 VAL A 15 5.753 -6.569 -13.888 1.00 11.02 H new ATOM 0 HG23 VAL A 15 5.392 -6.549 -15.631 1.00 11.02 H new ATOM 211 N VAL A 16 3.170 -2.607 -13.182 1.00 63.55 N ATOM 212 CA VAL A 16 2.665 -1.257 -13.006 1.00 43.13 C ATOM 213 C VAL A 16 3.310 -0.633 -11.767 1.00 34.10 C ATOM 214 O VAL A 16 3.890 -1.338 -10.943 1.00 22.20 O ATOM 215 CB VAL A 16 1.137 -1.274 -12.941 1.00 74.41 C ATOM 216 CG1 VAL A 16 0.532 -1.574 -14.315 1.00 63.10 C ATOM 217 CG2 VAL A 16 0.644 -2.277 -11.896 1.00 5.41 C ATOM 0 H VAL A 16 3.259 -3.144 -12.320 1.00 63.55 H new ATOM 0 HA VAL A 16 2.933 -0.635 -13.860 1.00 43.13 H new ATOM 0 HB VAL A 16 0.804 -0.281 -12.637 1.00 74.41 H new ATOM 0 HG11 VAL A 16 -0.555 -1.580 -14.240 1.00 63.10 H new ATOM 0 HG12 VAL A 16 0.843 -0.807 -15.025 1.00 63.10 H new ATOM 0 HG13 VAL A 16 0.877 -2.549 -14.660 1.00 63.10 H new ATOM 0 HG21 VAL A 16 -0.446 -2.269 -11.870 1.00 5.41 H new ATOM 0 HG22 VAL A 16 0.994 -3.276 -12.157 1.00 5.41 H new ATOM 0 HG23 VAL A 16 1.032 -2.001 -10.916 1.00 5.41 H new ATOM 227 N LYS A 17 3.184 0.683 -11.674 1.00 5.14 N ATOM 228 CA LYS A 17 3.747 1.410 -10.548 1.00 31.44 C ATOM 229 C LYS A 17 2.619 2.095 -9.773 1.00 31.41 C ATOM 230 O LYS A 17 1.501 2.214 -10.273 1.00 63.30 O ATOM 231 CB LYS A 17 4.838 2.371 -11.023 1.00 3.34 C ATOM 232 CG LYS A 17 5.881 2.601 -9.927 1.00 30.52 C ATOM 233 CD LYS A 17 5.968 4.083 -9.555 1.00 20.33 C ATOM 234 CE LYS A 17 7.171 4.747 -10.226 1.00 63.43 C ATOM 235 NZ LYS A 17 8.316 4.814 -9.291 1.00 63.22 N ATOM 0 H LYS A 17 2.701 1.264 -12.359 1.00 5.14 H new ATOM 0 HA LYS A 17 4.237 0.723 -9.858 1.00 31.44 H new ATOM 0 HB2 LYS A 17 5.322 1.966 -11.912 1.00 3.34 H new ATOM 0 HB3 LYS A 17 4.390 3.323 -11.309 1.00 3.34 H new ATOM 0 HG2 LYS A 17 5.622 2.016 -9.045 1.00 30.52 H new ATOM 0 HG3 LYS A 17 6.855 2.250 -10.268 1.00 30.52 H new ATOM 0 HD2 LYS A 17 5.052 4.592 -9.857 1.00 20.33 H new ATOM 0 HD3 LYS A 17 6.048 4.186 -8.473 1.00 20.33 H new ATOM 0 HE2 LYS A 17 7.454 4.185 -11.116 1.00 63.43 H new ATOM 0 HE3 LYS A 17 6.903 5.751 -10.554 1.00 63.43 H new ATOM 0 HZ1 LYS A 17 9.190 4.992 -9.825 1.00 63.22 H new ATOM 0 HZ2 LYS A 17 8.163 5.585 -8.610 1.00 63.22 H new ATOM 0 HZ3 LYS A 17 8.400 3.912 -8.780 1.00 63.22 H new ATOM 248 N VAL A 18 2.951 2.526 -8.565 1.00 71.41 N ATOM 249 CA VAL A 18 1.980 3.196 -7.717 1.00 32.51 C ATOM 250 C VAL A 18 2.338 4.679 -7.611 1.00 70.21 C ATOM 251 O VAL A 18 3.074 5.082 -6.712 1.00 32.11 O ATOM 252 CB VAL A 18 1.907 2.500 -6.355 1.00 64.42 C ATOM 253 CG1 VAL A 18 1.025 3.288 -5.384 1.00 60.24 C ATOM 254 CG2 VAL A 18 1.412 1.060 -6.502 1.00 23.23 C ATOM 0 H VAL A 18 3.879 2.424 -8.153 1.00 71.41 H new ATOM 0 HA VAL A 18 0.984 3.133 -8.154 1.00 32.51 H new ATOM 0 HB VAL A 18 2.914 2.467 -5.940 1.00 64.42 H new ATOM 0 HG11 VAL A 18 0.990 2.772 -4.424 1.00 60.24 H new ATOM 0 HG12 VAL A 18 1.439 4.286 -5.245 1.00 60.24 H new ATOM 0 HG13 VAL A 18 0.017 3.367 -5.791 1.00 60.24 H new ATOM 0 HG21 VAL A 18 1.369 0.588 -5.520 1.00 23.23 H new ATOM 0 HG22 VAL A 18 0.417 1.061 -6.948 1.00 23.23 H new ATOM 0 HG23 VAL A 18 2.096 0.504 -7.143 1.00 23.23 H new ATOM 264 N LEU A 19 1.800 5.452 -8.544 1.00 63.21 N ATOM 265 CA LEU A 19 2.054 6.882 -8.568 1.00 2.45 C ATOM 266 C LEU A 19 1.345 7.542 -7.382 1.00 71.30 C ATOM 267 O LEU A 19 1.904 8.424 -6.734 1.00 0.44 O ATOM 268 CB LEU A 19 1.664 7.474 -9.924 1.00 73.00 C ATOM 269 CG LEU A 19 2.591 8.559 -10.474 1.00 34.31 C ATOM 270 CD1 LEU A 19 2.570 9.802 -9.583 1.00 2.34 C ATOM 271 CD2 LEU A 19 4.009 8.020 -10.674 1.00 12.03 C ATOM 0 H LEU A 19 1.190 5.114 -9.288 1.00 63.21 H new ATOM 0 HA LEU A 19 3.120 7.081 -8.454 1.00 2.45 H new ATOM 0 HB2 LEU A 19 1.615 6.664 -10.651 1.00 73.00 H new ATOM 0 HB3 LEU A 19 0.660 7.890 -9.841 1.00 73.00 H new ATOM 0 HG LEU A 19 2.220 8.860 -11.454 1.00 34.31 H new ATOM 0 HD11 LEU A 19 3.238 10.558 -9.997 1.00 2.34 H new ATOM 0 HD12 LEU A 19 1.556 10.200 -9.537 1.00 2.34 H new ATOM 0 HD13 LEU A 19 2.901 9.536 -8.579 1.00 2.34 H new ATOM 0 HD21 LEU A 19 4.647 8.812 -11.066 1.00 12.03 H new ATOM 0 HD22 LEU A 19 4.405 7.674 -9.719 1.00 12.03 H new ATOM 0 HD23 LEU A 19 3.986 7.190 -11.380 1.00 12.03 H new ATOM 283 N GLU A 20 0.126 7.086 -7.136 1.00 35.14 N ATOM 284 CA GLU A 20 -0.665 7.621 -6.040 1.00 71.30 C ATOM 285 C GLU A 20 -1.502 6.512 -5.399 1.00 24.42 C ATOM 286 O GLU A 20 -2.511 6.087 -5.959 1.00 54.13 O ATOM 287 CB GLU A 20 -1.554 8.771 -6.515 1.00 45.45 C ATOM 288 CG GLU A 20 -0.796 10.100 -6.481 1.00 23.32 C ATOM 289 CD GLU A 20 -1.119 10.948 -7.713 1.00 14.05 C ATOM 290 OE1 GLU A 20 -2.251 11.567 -7.666 1.00 64.13 O ATOM 291 OE2 GLU A 20 -0.319 11.001 -8.657 1.00 65.13 O ATOM 0 H GLU A 20 -0.333 6.353 -7.676 1.00 35.14 H new ATOM 0 HA GLU A 20 0.016 8.018 -5.287 1.00 71.30 H new ATOM 0 HB2 GLU A 20 -1.901 8.572 -7.529 1.00 45.45 H new ATOM 0 HB3 GLU A 20 -2.439 8.837 -5.882 1.00 45.45 H new ATOM 0 HG2 GLU A 20 -1.060 10.650 -5.578 1.00 23.32 H new ATOM 0 HG3 GLU A 20 0.276 9.910 -6.437 1.00 23.32 H new ATOM 298 N GLU A 21 -1.050 6.072 -4.233 1.00 5.41 N ATOM 299 CA GLU A 21 -1.744 5.021 -3.510 1.00 3.13 C ATOM 300 C GLU A 21 -3.155 5.476 -3.136 1.00 12.14 C ATOM 301 O GLU A 21 -3.387 6.660 -2.898 1.00 41.13 O ATOM 302 CB GLU A 21 -0.957 4.598 -2.267 1.00 43.13 C ATOM 303 CG GLU A 21 -0.901 5.732 -1.242 1.00 54.32 C ATOM 304 CD GLU A 21 -0.811 5.181 0.183 1.00 64.34 C ATOM 305 OE1 GLU A 21 -1.407 4.135 0.481 1.00 71.33 O ATOM 306 OE2 GLU A 21 -0.089 5.878 0.993 1.00 73.14 O ATOM 0 H GLU A 21 -0.211 6.425 -3.772 1.00 5.41 H new ATOM 0 HA GLU A 21 -1.825 4.151 -4.162 1.00 3.13 H new ATOM 0 HB2 GLU A 21 -1.423 3.720 -1.819 1.00 43.13 H new ATOM 0 HB3 GLU A 21 0.055 4.311 -2.553 1.00 43.13 H new ATOM 0 HG2 GLU A 21 -0.039 6.368 -1.445 1.00 54.32 H new ATOM 0 HG3 GLU A 21 -1.788 6.358 -1.338 1.00 54.32 H new ATOM 313 N GLY A 22 -4.063 4.511 -3.095 1.00 61.23 N ATOM 314 CA GLY A 22 -5.446 4.798 -2.754 1.00 20.24 C ATOM 315 C GLY A 22 -6.031 3.698 -1.867 1.00 10.02 C ATOM 316 O GLY A 22 -5.299 2.850 -1.359 1.00 15.23 O ATOM 0 H GLY A 22 -3.867 3.530 -3.292 1.00 61.23 H new ATOM 0 HA2 GLY A 22 -5.506 5.756 -2.238 1.00 20.24 H new ATOM 0 HA3 GLY A 22 -6.038 4.889 -3.665 1.00 20.24 H new ATOM 320 N GLY A 23 -7.346 3.748 -1.707 1.00 32.14 N ATOM 321 CA GLY A 23 -8.038 2.766 -0.890 1.00 4.31 C ATOM 322 C GLY A 23 -8.640 1.658 -1.756 1.00 22.51 C ATOM 323 O GLY A 23 -9.788 1.264 -1.557 1.00 21.22 O ATOM 0 H GLY A 23 -7.950 4.453 -2.129 1.00 32.14 H new ATOM 0 HA2 GLY A 23 -7.344 2.333 -0.170 1.00 4.31 H new ATOM 0 HA3 GLY A 23 -8.827 3.255 -0.318 1.00 4.31 H new ATOM 327 N GLY A 24 -7.837 1.186 -2.698 1.00 74.53 N ATOM 328 CA GLY A 24 -8.277 0.131 -3.596 1.00 20.54 C ATOM 329 C GLY A 24 -7.113 -0.791 -3.969 1.00 52.21 C ATOM 330 O GLY A 24 -5.983 -0.335 -4.130 1.00 42.44 O ATOM 0 H GLY A 24 -6.885 1.514 -2.859 1.00 74.53 H new ATOM 0 HA2 GLY A 24 -9.068 -0.450 -3.121 1.00 20.54 H new ATOM 0 HA3 GLY A 24 -8.702 0.570 -4.499 1.00 20.54 H new ATOM 334 N THR A 25 -7.432 -2.071 -4.096 1.00 51.43 N ATOM 335 CA THR A 25 -6.428 -3.061 -4.448 1.00 2.55 C ATOM 336 C THR A 25 -6.383 -3.260 -5.964 1.00 50.20 C ATOM 337 O THR A 25 -7.424 -3.348 -6.613 1.00 52.22 O ATOM 338 CB THR A 25 -6.738 -4.344 -3.675 1.00 15.12 C ATOM 339 OG1 THR A 25 -5.606 -5.176 -3.915 1.00 31.00 O ATOM 340 CG2 THR A 25 -7.908 -5.123 -4.279 1.00 41.33 C ATOM 0 H THR A 25 -8.371 -2.445 -3.961 1.00 51.43 H new ATOM 0 HA THR A 25 -5.429 -2.728 -4.166 1.00 2.55 H new ATOM 0 HB THR A 25 -6.963 -4.097 -2.638 1.00 15.12 H new ATOM 0 HG1 THR A 25 -5.906 -6.051 -4.240 1.00 31.00 H new ATOM 0 HG21 THR A 25 -8.086 -6.024 -3.693 1.00 41.33 H new ATOM 0 HG22 THR A 25 -8.803 -4.501 -4.269 1.00 41.33 H new ATOM 0 HG23 THR A 25 -7.669 -5.399 -5.306 1.00 41.33 H new ATOM 348 N LEU A 26 -5.166 -3.324 -6.484 1.00 51.53 N ATOM 349 CA LEU A 26 -4.972 -3.511 -7.912 1.00 4.41 C ATOM 350 C LEU A 26 -5.203 -4.981 -8.265 1.00 61.31 C ATOM 351 O LEU A 26 -4.560 -5.867 -7.704 1.00 1.13 O ATOM 352 CB LEU A 26 -3.601 -2.983 -8.339 1.00 62.34 C ATOM 353 CG LEU A 26 -3.166 -1.657 -7.713 1.00 74.50 C ATOM 354 CD1 LEU A 26 -1.656 -1.457 -7.845 1.00 12.24 C ATOM 355 CD2 LEU A 26 -3.954 -0.487 -8.305 1.00 43.34 C ATOM 0 H LEU A 26 -4.305 -3.250 -5.942 1.00 51.53 H new ATOM 0 HA LEU A 26 -5.701 -2.930 -8.476 1.00 4.41 H new ATOM 0 HB2 LEU A 26 -2.852 -3.738 -8.098 1.00 62.34 H new ATOM 0 HB3 LEU A 26 -3.600 -2.867 -9.423 1.00 62.34 H new ATOM 0 HG LEU A 26 -3.393 -1.692 -6.647 1.00 74.50 H new ATOM 0 HD11 LEU A 26 -1.374 -0.507 -7.392 1.00 12.24 H new ATOM 0 HD12 LEU A 26 -1.136 -2.270 -7.338 1.00 12.24 H new ATOM 0 HD13 LEU A 26 -1.380 -1.452 -8.900 1.00 12.24 H new ATOM 0 HD21 LEU A 26 -3.625 0.444 -7.843 1.00 43.34 H new ATOM 0 HD22 LEU A 26 -3.781 -0.439 -9.380 1.00 43.34 H new ATOM 0 HD23 LEU A 26 -5.017 -0.631 -8.114 1.00 43.34 H new ATOM 367 N VAL A 27 -6.123 -5.196 -9.195 1.00 20.15 N ATOM 368 CA VAL A 27 -6.447 -6.544 -9.630 1.00 24.05 C ATOM 369 C VAL A 27 -6.132 -6.684 -11.121 1.00 41.12 C ATOM 370 O VAL A 27 -6.215 -5.712 -11.870 1.00 54.31 O ATOM 371 CB VAL A 27 -7.903 -6.866 -9.293 1.00 30.42 C ATOM 372 CG1 VAL A 27 -8.474 -7.902 -10.264 1.00 63.51 C ATOM 373 CG2 VAL A 27 -8.040 -7.339 -7.844 1.00 31.00 C ATOM 0 H VAL A 27 -6.654 -4.459 -9.659 1.00 20.15 H new ATOM 0 HA VAL A 27 -5.836 -7.274 -9.100 1.00 24.05 H new ATOM 0 HB VAL A 27 -8.482 -5.949 -9.402 1.00 30.42 H new ATOM 0 HG11 VAL A 27 -9.511 -8.113 -10.002 1.00 63.51 H new ATOM 0 HG12 VAL A 27 -8.429 -7.512 -11.281 1.00 63.51 H new ATOM 0 HG13 VAL A 27 -7.890 -8.820 -10.202 1.00 63.51 H new ATOM 0 HG21 VAL A 27 -9.086 -7.561 -7.631 1.00 31.00 H new ATOM 0 HG22 VAL A 27 -7.441 -8.237 -7.696 1.00 31.00 H new ATOM 0 HG23 VAL A 27 -7.691 -6.556 -7.171 1.00 31.00 H new ATOM 383 N CYS A 28 -5.779 -7.900 -11.507 1.00 70.22 N ATOM 384 CA CYS A 28 -5.452 -8.180 -12.895 1.00 55.44 C ATOM 385 C CYS A 28 -5.651 -9.676 -13.144 1.00 40.20 C ATOM 386 O CYS A 28 -5.174 -10.507 -12.373 1.00 5.24 O ATOM 387 CB CYS A 28 -4.033 -7.727 -13.244 1.00 21.40 C ATOM 388 SG CYS A 28 -3.653 -7.705 -15.034 1.00 24.53 S ATOM 0 H CYS A 28 -5.712 -8.704 -10.883 1.00 70.22 H new ATOM 0 HA CYS A 28 -6.115 -7.613 -13.549 1.00 55.44 H new ATOM 0 HB2 CYS A 28 -3.877 -6.726 -12.841 1.00 21.40 H new ATOM 0 HB3 CYS A 28 -3.323 -8.386 -12.744 1.00 21.40 H new ATOM 0 HG CYS A 28 -3.209 -6.530 -15.369 1.00 24.53 H new ATOM 393 N CYS A 29 -6.358 -9.975 -14.224 1.00 22.31 N ATOM 394 CA CYS A 29 -6.626 -11.356 -14.585 1.00 33.44 C ATOM 395 C CYS A 29 -7.381 -12.017 -13.428 1.00 1.30 C ATOM 396 O CYS A 29 -7.050 -13.128 -13.020 1.00 65.33 O ATOM 397 CB CYS A 29 -5.341 -12.111 -14.931 1.00 11.32 C ATOM 398 SG CYS A 29 -4.379 -11.393 -16.312 1.00 5.25 S ATOM 0 H CYS A 29 -6.754 -9.283 -14.861 1.00 22.31 H new ATOM 0 HA CYS A 29 -7.241 -11.386 -15.485 1.00 33.44 H new ATOM 0 HB2 CYS A 29 -4.707 -12.147 -14.045 1.00 11.32 H new ATOM 0 HB3 CYS A 29 -5.597 -13.140 -15.181 1.00 11.32 H new ATOM 0 HG CYS A 29 -3.262 -10.908 -15.857 1.00 5.25 H new ATOM 403 N GLY A 30 -8.383 -11.303 -12.934 1.00 24.11 N ATOM 404 CA GLY A 30 -9.186 -11.806 -11.833 1.00 15.23 C ATOM 405 C GLY A 30 -8.306 -12.195 -10.644 1.00 15.43 C ATOM 406 O GLY A 30 -8.680 -13.053 -9.845 1.00 62.33 O ATOM 0 H GLY A 30 -8.656 -10.382 -13.276 1.00 24.11 H new ATOM 0 HA2 GLY A 30 -9.904 -11.046 -11.525 1.00 15.23 H new ATOM 0 HA3 GLY A 30 -9.760 -12.672 -12.163 1.00 15.23 H new ATOM 410 N GLU A 31 -7.154 -11.546 -10.563 1.00 52.21 N ATOM 411 CA GLU A 31 -6.218 -11.813 -9.484 1.00 40.12 C ATOM 412 C GLU A 31 -5.804 -10.506 -8.805 1.00 23.35 C ATOM 413 O GLU A 31 -5.977 -9.427 -9.369 1.00 31.10 O ATOM 414 CB GLU A 31 -4.994 -12.576 -9.997 1.00 74.02 C ATOM 415 CG GLU A 31 -3.894 -12.625 -8.936 1.00 33.23 C ATOM 416 CD GLU A 31 -2.711 -13.470 -9.411 1.00 32.11 C ATOM 417 OE1 GLU A 31 -1.919 -13.013 -10.248 1.00 1.32 O ATOM 418 OE2 GLU A 31 -2.629 -14.642 -8.878 1.00 12.21 O ATOM 0 H GLU A 31 -6.847 -10.835 -11.227 1.00 52.21 H new ATOM 0 HA GLU A 31 -6.715 -12.442 -8.745 1.00 40.12 H new ATOM 0 HB2 GLU A 31 -5.283 -13.590 -10.273 1.00 74.02 H new ATOM 0 HB3 GLU A 31 -4.613 -12.096 -10.899 1.00 74.02 H new ATOM 0 HG2 GLU A 31 -3.556 -11.614 -8.711 1.00 33.23 H new ATOM 0 HG3 GLU A 31 -4.294 -13.041 -8.011 1.00 33.23 H new ATOM 425 N ASP A 32 -5.265 -10.647 -7.602 1.00 70.44 N ATOM 426 CA ASP A 32 -4.826 -9.492 -6.840 1.00 3.01 C ATOM 427 C ASP A 32 -3.346 -9.227 -7.129 1.00 73.44 C ATOM 428 O ASP A 32 -2.473 -9.899 -6.581 1.00 74.02 O ATOM 429 CB ASP A 32 -4.977 -9.734 -5.337 1.00 4.32 C ATOM 430 CG ASP A 32 -6.235 -9.131 -4.708 1.00 23.24 C ATOM 431 OD1 ASP A 32 -6.578 -7.966 -4.958 1.00 13.52 O ATOM 432 OD2 ASP A 32 -6.882 -9.920 -3.920 1.00 11.14 O ATOM 0 H ASP A 32 -5.123 -11.544 -7.137 1.00 70.44 H new ATOM 0 HA ASP A 32 -5.442 -8.642 -7.133 1.00 3.01 H new ATOM 0 HB2 ASP A 32 -4.978 -10.809 -5.156 1.00 4.32 H new ATOM 0 HB3 ASP A 32 -4.103 -9.326 -4.829 1.00 4.32 H new ATOM 437 N MET A 33 -3.110 -8.249 -7.990 1.00 53.12 N ATOM 438 CA MET A 33 -1.753 -7.888 -8.360 1.00 4.13 C ATOM 439 C MET A 33 -0.811 -7.992 -7.158 1.00 20.40 C ATOM 440 O MET A 33 -1.085 -7.429 -6.100 1.00 41.00 O ATOM 441 CB MET A 33 -1.733 -6.457 -8.900 1.00 51.21 C ATOM 442 CG MET A 33 -1.913 -6.441 -10.420 1.00 32.14 C ATOM 443 SD MET A 33 -1.350 -4.884 -11.086 1.00 12.12 S ATOM 444 CE MET A 33 0.412 -5.077 -10.878 1.00 71.21 C ATOM 0 H MET A 33 -3.837 -7.695 -8.443 1.00 53.12 H new ATOM 0 HA MET A 33 -1.411 -8.581 -9.129 1.00 4.13 H new ATOM 0 HB2 MET A 33 -2.527 -5.876 -8.430 1.00 51.21 H new ATOM 0 HB3 MET A 33 -0.790 -5.979 -8.637 1.00 51.21 H new ATOM 0 HG2 MET A 33 -1.353 -7.261 -10.869 1.00 32.14 H new ATOM 0 HG3 MET A 33 -2.962 -6.595 -10.672 1.00 32.14 H new ATOM 0 HE1 MET A 33 0.835 -4.154 -10.482 1.00 71.21 H new ATOM 0 HE2 MET A 33 0.609 -5.894 -10.184 1.00 71.21 H new ATOM 0 HE3 MET A 33 0.870 -5.301 -11.841 1.00 71.21 H new ATOM 454 N VAL A 34 0.279 -8.718 -7.361 1.00 72.54 N ATOM 455 CA VAL A 34 1.261 -8.904 -6.309 1.00 22.24 C ATOM 456 C VAL A 34 2.199 -7.695 -6.272 1.00 62.20 C ATOM 457 O VAL A 34 2.284 -6.942 -7.241 1.00 63.32 O ATOM 458 CB VAL A 34 2.002 -10.228 -6.510 1.00 33.31 C ATOM 459 CG1 VAL A 34 2.821 -10.594 -5.271 1.00 15.54 C ATOM 460 CG2 VAL A 34 1.027 -11.350 -6.873 1.00 51.05 C ATOM 0 H VAL A 34 0.503 -9.184 -8.240 1.00 72.54 H new ATOM 0 HA VAL A 34 0.770 -8.966 -5.338 1.00 22.24 H new ATOM 0 HB VAL A 34 2.694 -10.101 -7.342 1.00 33.31 H new ATOM 0 HG11 VAL A 34 3.337 -11.539 -5.442 1.00 15.54 H new ATOM 0 HG12 VAL A 34 3.554 -9.811 -5.075 1.00 15.54 H new ATOM 0 HG13 VAL A 34 2.157 -10.693 -4.412 1.00 15.54 H new ATOM 0 HG21 VAL A 34 1.578 -12.280 -7.011 1.00 51.05 H new ATOM 0 HG22 VAL A 34 0.300 -11.474 -6.070 1.00 51.05 H new ATOM 0 HG23 VAL A 34 0.508 -11.096 -7.797 1.00 51.05 H new ATOM 470 N LYS A 35 2.879 -7.547 -5.145 1.00 14.54 N ATOM 471 CA LYS A 35 3.807 -6.442 -4.970 1.00 35.14 C ATOM 472 C LYS A 35 5.239 -6.960 -5.104 1.00 62.02 C ATOM 473 O LYS A 35 5.546 -8.071 -4.674 1.00 74.31 O ATOM 474 CB LYS A 35 3.535 -5.719 -3.648 1.00 60.34 C ATOM 475 CG LYS A 35 4.571 -4.620 -3.402 1.00 62.33 C ATOM 476 CD LYS A 35 5.733 -5.143 -2.554 1.00 52.24 C ATOM 477 CE LYS A 35 6.896 -4.149 -2.547 1.00 11.22 C ATOM 478 NZ LYS A 35 8.072 -4.732 -1.864 1.00 20.24 N ATOM 0 H LYS A 35 2.806 -8.174 -4.344 1.00 14.54 H new ATOM 0 HA LYS A 35 3.663 -5.695 -5.751 1.00 35.14 H new ATOM 0 HB2 LYS A 35 2.536 -5.284 -3.666 1.00 60.34 H new ATOM 0 HB3 LYS A 35 3.557 -6.435 -2.826 1.00 60.34 H new ATOM 0 HG2 LYS A 35 4.949 -4.251 -4.356 1.00 62.33 H new ATOM 0 HG3 LYS A 35 4.099 -3.776 -2.898 1.00 62.33 H new ATOM 0 HD2 LYS A 35 5.393 -5.318 -1.533 1.00 52.24 H new ATOM 0 HD3 LYS A 35 6.072 -6.102 -2.946 1.00 52.24 H new ATOM 0 HE2 LYS A 35 7.159 -3.880 -3.570 1.00 11.22 H new ATOM 0 HE3 LYS A 35 6.594 -3.231 -2.044 1.00 11.22 H new ATOM 0 HZ1 LYS A 35 8.942 -4.336 -2.273 1.00 20.24 H new ATOM 0 HZ2 LYS A 35 8.032 -4.505 -0.850 1.00 20.24 H new ATOM 0 HZ3 LYS A 35 8.069 -5.765 -1.988 1.00 20.24 H new ATOM 491 N GLN A 36 6.081 -6.130 -5.703 1.00 21.02 N ATOM 492 CA GLN A 36 7.475 -6.490 -5.899 1.00 61.24 C ATOM 493 C GLN A 36 8.295 -6.131 -4.659 1.00 22.11 C ATOM 494 O GLN A 36 9.464 -6.500 -4.556 1.00 21.44 O ATOM 495 CB GLN A 36 8.044 -5.814 -7.148 1.00 45.21 C ATOM 496 CG GLN A 36 7.014 -5.790 -8.277 1.00 71.33 C ATOM 497 CD GLN A 36 6.927 -7.153 -8.969 1.00 4.14 C ATOM 498 OE1 GLN A 36 5.851 -7.861 -8.637 1.00 44.22 O flip ATOM 499 NE2 GLN A 36 7.780 -7.536 -9.751 1.00 52.33 N flip ATOM 0 H GLN A 36 5.824 -5.209 -6.059 1.00 21.02 H new ATOM 0 HA GLN A 36 7.535 -7.568 -6.050 1.00 61.24 H new ATOM 0 HB2 GLN A 36 8.349 -4.795 -6.907 1.00 45.21 H new ATOM 0 HB3 GLN A 36 8.937 -6.344 -7.478 1.00 45.21 H new ATOM 0 HG2 GLN A 36 6.037 -5.518 -7.877 1.00 71.33 H new ATOM 0 HG3 GLN A 36 7.285 -5.025 -9.005 1.00 71.33 H new ATOM 0 HE21 GLN A 36 8.582 -6.942 -9.962 1.00 52.33 H new ATOM 0 HE22 GLN A 36 7.692 -8.450 -10.194 1.00 52.33 H new ATOM 548 N GLY B 4 4.049 2.159 -20.669 1.00 3.13 N ATOM 549 CA GLY B 4 4.160 3.607 -20.630 1.00 53.42 C ATOM 550 C GLY B 4 2.778 4.261 -20.544 1.00 62.44 C ATOM 551 O GLY B 4 2.619 5.432 -20.886 1.00 3.11 O ATOM 0 HA2 GLY B 4 4.762 3.906 -19.772 1.00 53.42 H new ATOM 0 HA3 GLY B 4 4.678 3.960 -21.522 1.00 53.42 H new ATOM 555 N ASP B 5 1.815 3.475 -20.087 1.00 31.44 N ATOM 556 CA ASP B 5 0.453 3.962 -19.952 1.00 0.03 C ATOM 557 C ASP B 5 0.149 4.210 -18.473 1.00 60.34 C ATOM 558 O ASP B 5 0.367 3.336 -17.635 1.00 71.43 O ATOM 559 CB ASP B 5 -0.553 2.935 -20.476 1.00 51.45 C ATOM 560 CG ASP B 5 0.042 1.842 -21.365 1.00 75.53 C ATOM 561 OD1 ASP B 5 0.560 2.259 -22.469 1.00 44.13 O ATOM 562 OD2 ASP B 5 0.011 0.651 -21.019 1.00 64.43 O ATOM 0 H ASP B 5 1.951 2.504 -19.805 1.00 31.44 H new ATOM 0 HA ASP B 5 0.364 4.882 -20.531 1.00 0.03 H new ATOM 0 HB2 ASP B 5 -1.044 2.463 -19.625 1.00 51.45 H new ATOM 0 HB3 ASP B 5 -1.325 3.460 -21.039 1.00 51.45 H new ATOM 567 N VAL B 6 -0.352 5.405 -18.197 1.00 63.13 N ATOM 568 CA VAL B 6 -0.688 5.780 -16.834 1.00 70.32 C ATOM 569 C VAL B 6 -2.203 5.688 -16.644 1.00 42.30 C ATOM 570 O VAL B 6 -2.968 6.175 -17.475 1.00 43.35 O ATOM 571 CB VAL B 6 -0.129 7.168 -16.520 1.00 4.24 C ATOM 572 CG1 VAL B 6 -0.810 7.767 -15.287 1.00 42.12 C ATOM 573 CG2 VAL B 6 1.390 7.120 -16.338 1.00 54.45 C ATOM 0 H VAL B 6 -0.533 6.127 -18.895 1.00 63.13 H new ATOM 0 HA VAL B 6 -0.229 5.092 -16.124 1.00 70.32 H new ATOM 0 HB VAL B 6 -0.344 7.816 -17.370 1.00 4.24 H new ATOM 0 HG11 VAL B 6 -0.394 8.754 -15.085 1.00 42.12 H new ATOM 0 HG12 VAL B 6 -1.881 7.855 -15.469 1.00 42.12 H new ATOM 0 HG13 VAL B 6 -0.640 7.119 -14.427 1.00 42.12 H new ATOM 0 HG21 VAL B 6 1.762 8.120 -16.116 1.00 54.45 H new ATOM 0 HG22 VAL B 6 1.637 6.450 -15.515 1.00 54.45 H new ATOM 0 HG23 VAL B 6 1.855 6.756 -17.254 1.00 54.45 H new ATOM 583 N TYR B 7 -2.592 5.059 -15.545 1.00 12.42 N ATOM 584 CA TYR B 7 -4.003 4.898 -15.235 1.00 30.13 C ATOM 585 C TYR B 7 -4.343 5.527 -13.882 1.00 72.21 C ATOM 586 O TYR B 7 -3.630 5.319 -12.900 1.00 73.14 O ATOM 587 CB TYR B 7 -4.248 3.389 -15.158 1.00 65.22 C ATOM 588 CG TYR B 7 -4.615 2.750 -16.499 1.00 22.21 C ATOM 589 CD1 TYR B 7 -3.737 2.821 -17.561 1.00 62.03 C ATOM 590 CD2 TYR B 7 -5.824 2.102 -16.646 1.00 72.24 C ATOM 591 CE1 TYR B 7 -4.083 2.220 -18.823 1.00 64.52 C ATOM 592 CE2 TYR B 7 -6.170 1.500 -17.908 1.00 40.34 C ATOM 593 CZ TYR B 7 -5.282 1.589 -18.934 1.00 62.33 C ATOM 594 OH TYR B 7 -5.608 1.020 -20.125 1.00 60.45 O ATOM 0 H TYR B 7 -1.955 4.655 -14.858 1.00 12.42 H new ATOM 0 HA TYR B 7 -4.620 5.384 -15.991 1.00 30.13 H new ATOM 0 HB2 TYR B 7 -3.352 2.905 -14.769 1.00 65.22 H new ATOM 0 HB3 TYR B 7 -5.049 3.197 -14.444 1.00 65.22 H new ATOM 0 HD1 TYR B 7 -2.790 3.327 -17.446 1.00 62.03 H new ATOM 0 HD2 TYR B 7 -6.511 2.046 -15.815 1.00 72.24 H new ATOM 0 HE1 TYR B 7 -3.405 2.269 -19.662 1.00 64.52 H new ATOM 0 HE2 TYR B 7 -7.113 0.990 -18.036 1.00 40.34 H new ATOM 0 HH TYR B 7 -6.493 0.604 -20.058 1.00 60.45 H new ATOM 604 N LYS B 8 -5.431 6.282 -13.873 1.00 42.13 N ATOM 605 CA LYS B 8 -5.874 6.942 -12.657 1.00 43.04 C ATOM 606 C LYS B 8 -7.359 6.649 -12.434 1.00 63.35 C ATOM 607 O LYS B 8 -8.118 6.509 -13.391 1.00 72.53 O ATOM 608 CB LYS B 8 -5.543 8.435 -12.707 1.00 54.24 C ATOM 609 CG LYS B 8 -6.176 9.177 -11.528 1.00 14.23 C ATOM 610 CD LYS B 8 -5.773 10.653 -11.529 1.00 11.14 C ATOM 611 CE LYS B 8 -6.205 11.339 -10.231 1.00 51.44 C ATOM 612 NZ LYS B 8 -5.515 12.640 -10.079 1.00 14.34 N ATOM 0 H LYS B 8 -6.019 6.452 -14.689 1.00 42.13 H new ATOM 0 HA LYS B 8 -5.338 6.548 -11.793 1.00 43.04 H new ATOM 0 HB2 LYS B 8 -4.462 8.572 -12.689 1.00 54.24 H new ATOM 0 HB3 LYS B 8 -5.903 8.860 -13.644 1.00 54.24 H new ATOM 0 HG2 LYS B 8 -7.261 9.093 -11.581 1.00 14.23 H new ATOM 0 HG3 LYS B 8 -5.866 8.712 -10.592 1.00 14.23 H new ATOM 0 HD2 LYS B 8 -4.693 10.739 -11.648 1.00 11.14 H new ATOM 0 HD3 LYS B 8 -6.229 11.158 -12.381 1.00 11.14 H new ATOM 0 HE2 LYS B 8 -7.284 11.491 -10.235 1.00 51.44 H new ATOM 0 HE3 LYS B 8 -5.976 10.698 -9.380 1.00 51.44 H new ATOM 0 HZ1 LYS B 8 -5.819 13.093 -9.193 1.00 14.34 H new ATOM 0 HZ2 LYS B 8 -4.487 12.487 -10.054 1.00 14.34 H new ATOM 0 HZ3 LYS B 8 -5.754 13.256 -10.882 1.00 14.34 H new ATOM 625 N CYS B 9 -7.728 6.563 -11.165 1.00 1.23 N ATOM 626 CA CYS B 9 -9.109 6.288 -10.803 1.00 45.34 C ATOM 627 C CYS B 9 -9.842 7.622 -10.662 1.00 13.23 C ATOM 628 O CYS B 9 -9.217 8.682 -10.658 1.00 33.40 O ATOM 629 CB CYS B 9 -9.203 5.446 -9.530 1.00 12.03 C ATOM 630 SG CYS B 9 -10.782 4.542 -9.322 1.00 32.03 S ATOM 0 H CYS B 9 -7.095 6.679 -10.374 1.00 1.23 H new ATOM 0 HA CYS B 9 -9.583 5.696 -11.586 1.00 45.34 H new ATOM 0 HB2 CYS B 9 -8.385 4.726 -9.526 1.00 12.03 H new ATOM 0 HB3 CYS B 9 -9.058 6.098 -8.669 1.00 12.03 H new ATOM 0 HG CYS B 9 -10.551 3.263 -9.305 1.00 32.03 H new ATOM 635 N GLU B 10 -11.160 7.528 -10.547 1.00 65.15 N ATOM 636 CA GLU B 10 -11.985 8.715 -10.406 1.00 12.13 C ATOM 637 C GLU B 10 -12.732 8.685 -9.069 1.00 44.44 C ATOM 638 O GLU B 10 -13.558 9.555 -8.797 1.00 61.33 O ATOM 639 CB GLU B 10 -12.962 8.846 -11.576 1.00 32.04 C ATOM 640 CG GLU B 10 -12.244 8.655 -12.913 1.00 5.41 C ATOM 641 CD GLU B 10 -11.644 9.974 -13.407 1.00 52.23 C ATOM 642 OE1 GLU B 10 -10.717 10.507 -12.780 1.00 1.52 O ATOM 643 OE2 GLU B 10 -12.175 10.445 -14.484 1.00 12.11 O ATOM 0 H GLU B 10 -11.676 6.648 -10.549 1.00 65.15 H new ATOM 0 HA GLU B 10 -11.335 9.590 -10.419 1.00 12.13 H new ATOM 0 HB2 GLU B 10 -13.756 8.106 -11.476 1.00 32.04 H new ATOM 0 HB3 GLU B 10 -13.436 9.827 -11.551 1.00 32.04 H new ATOM 0 HG2 GLU B 10 -11.455 7.911 -12.803 1.00 5.41 H new ATOM 0 HG3 GLU B 10 -12.944 8.270 -13.654 1.00 5.41 H new ATOM 650 N LEU B 11 -12.413 7.676 -8.273 1.00 42.41 N ATOM 651 CA LEU B 11 -13.043 7.522 -6.972 1.00 42.54 C ATOM 652 C LEU B 11 -11.961 7.351 -5.904 1.00 73.51 C ATOM 653 O LEU B 11 -11.802 8.206 -5.034 1.00 41.22 O ATOM 654 CB LEU B 11 -14.063 6.382 -7.003 1.00 15.01 C ATOM 655 CG LEU B 11 -14.276 5.637 -5.683 1.00 61.43 C ATOM 656 CD1 LEU B 11 -15.139 6.457 -4.724 1.00 13.13 C ATOM 657 CD2 LEU B 11 -14.857 4.243 -5.930 1.00 31.25 C ATOM 0 H LEU B 11 -11.727 6.957 -8.503 1.00 42.41 H new ATOM 0 HA LEU B 11 -13.608 8.417 -6.713 1.00 42.54 H new ATOM 0 HB2 LEU B 11 -15.021 6.787 -7.328 1.00 15.01 H new ATOM 0 HB3 LEU B 11 -13.750 5.661 -7.758 1.00 15.01 H new ATOM 0 HG LEU B 11 -13.306 5.502 -5.205 1.00 61.43 H new ATOM 0 HD11 LEU B 11 -15.275 5.905 -3.794 1.00 13.13 H new ATOM 0 HD12 LEU B 11 -14.647 7.407 -4.514 1.00 13.13 H new ATOM 0 HD13 LEU B 11 -16.111 6.645 -5.180 1.00 13.13 H new ATOM 0 HD21 LEU B 11 -14.999 3.734 -4.977 1.00 31.25 H new ATOM 0 HD22 LEU B 11 -15.816 4.334 -6.439 1.00 31.25 H new ATOM 0 HD23 LEU B 11 -14.170 3.667 -6.550 1.00 31.25 H new ATOM 669 N CYS B 12 -11.246 6.240 -6.004 1.00 73.02 N ATOM 670 CA CYS B 12 -10.184 5.945 -5.057 1.00 54.12 C ATOM 671 C CYS B 12 -9.022 6.903 -5.326 1.00 24.31 C ATOM 672 O CYS B 12 -8.091 6.995 -4.526 1.00 75.24 O ATOM 673 CB CYS B 12 -9.747 4.481 -5.135 1.00 32.43 C ATOM 674 SG CYS B 12 -8.711 4.065 -6.584 1.00 72.22 S ATOM 0 H CYS B 12 -11.381 5.533 -6.727 1.00 73.02 H new ATOM 0 HA CYS B 12 -10.548 6.093 -4.040 1.00 54.12 H new ATOM 0 HB2 CYS B 12 -9.195 4.233 -4.228 1.00 32.43 H new ATOM 0 HB3 CYS B 12 -10.637 3.851 -5.149 1.00 32.43 H new ATOM 0 HG CYS B 12 -9.401 4.233 -7.673 1.00 72.22 H new ATOM 679 N GLY B 13 -9.114 7.592 -6.453 1.00 42.01 N ATOM 680 CA GLY B 13 -8.081 8.539 -6.837 1.00 12.44 C ATOM 681 C GLY B 13 -6.694 7.897 -6.771 1.00 34.05 C ATOM 682 O GLY B 13 -5.770 8.465 -6.192 1.00 44.12 O ATOM 0 H GLY B 13 -9.888 7.514 -7.113 1.00 42.01 H new ATOM 0 HA2 GLY B 13 -8.271 8.899 -7.848 1.00 12.44 H new ATOM 0 HA3 GLY B 13 -8.115 9.407 -6.178 1.00 12.44 H new ATOM 686 N GLN B 14 -6.594 6.720 -7.369 1.00 73.52 N ATOM 687 CA GLN B 14 -5.336 5.993 -7.386 1.00 21.34 C ATOM 688 C GLN B 14 -4.674 6.107 -8.760 1.00 34.32 C ATOM 689 O GLN B 14 -5.319 5.887 -9.785 1.00 13.45 O ATOM 690 CB GLN B 14 -5.545 4.527 -6.998 1.00 25.01 C ATOM 691 CG GLN B 14 -4.237 3.739 -7.109 1.00 15.03 C ATOM 692 CD GLN B 14 -4.112 2.723 -5.972 1.00 45.42 C ATOM 693 OE1 GLN B 14 -3.250 2.816 -5.113 1.00 4.21 O ATOM 694 NE2 GLN B 14 -5.017 1.750 -6.014 1.00 40.31 N ATOM 0 H GLN B 14 -7.364 6.251 -7.846 1.00 73.52 H new ATOM 0 HA GLN B 14 -4.671 6.440 -6.647 1.00 21.34 H new ATOM 0 HB2 GLN B 14 -5.924 4.467 -5.978 1.00 25.01 H new ATOM 0 HB3 GLN B 14 -6.299 4.080 -7.645 1.00 25.01 H new ATOM 0 HG2 GLN B 14 -4.199 3.223 -8.068 1.00 15.03 H new ATOM 0 HG3 GLN B 14 -3.391 4.426 -7.083 1.00 15.03 H new ATOM 0 HE21 GLN B 14 -5.711 1.731 -6.761 1.00 40.31 H new ATOM 0 HE22 GLN B 14 -5.017 1.022 -5.299 1.00 40.31 H new ATOM 703 N VAL B 15 -3.395 6.451 -8.738 1.00 42.44 N ATOM 704 CA VAL B 15 -2.638 6.598 -9.971 1.00 33.11 C ATOM 705 C VAL B 15 -1.562 5.511 -10.036 1.00 13.41 C ATOM 706 O VAL B 15 -0.869 5.261 -9.052 1.00 2.11 O ATOM 707 CB VAL B 15 -2.066 8.013 -10.069 1.00 35.43 C ATOM 708 CG1 VAL B 15 -1.464 8.267 -11.452 1.00 1.13 C ATOM 709 CG2 VAL B 15 -3.131 9.059 -9.734 1.00 11.34 C ATOM 0 H VAL B 15 -2.863 6.632 -7.887 1.00 42.44 H new ATOM 0 HA VAL B 15 -3.287 6.465 -10.836 1.00 33.11 H new ATOM 0 HB VAL B 15 -1.266 8.102 -9.334 1.00 35.43 H new ATOM 0 HG11 VAL B 15 -1.065 9.280 -11.494 1.00 1.13 H new ATOM 0 HG12 VAL B 15 -0.662 7.553 -11.636 1.00 1.13 H new ATOM 0 HG13 VAL B 15 -2.236 8.149 -12.212 1.00 1.13 H new ATOM 0 HG21 VAL B 15 -2.698 10.056 -9.811 1.00 11.34 H new ATOM 0 HG22 VAL B 15 -3.962 8.969 -10.433 1.00 11.34 H new ATOM 0 HG23 VAL B 15 -3.492 8.898 -8.718 1.00 11.34 H new ATOM 719 N VAL B 16 -1.457 4.897 -11.204 1.00 52.45 N ATOM 720 CA VAL B 16 -0.477 3.844 -11.411 1.00 33.43 C ATOM 721 C VAL B 16 0.076 3.940 -12.834 1.00 33.31 C ATOM 722 O VAL B 16 -0.524 4.580 -13.695 1.00 52.45 O ATOM 723 CB VAL B 16 -1.101 2.481 -11.103 1.00 34.30 C ATOM 724 CG1 VAL B 16 -1.381 2.332 -9.605 1.00 64.34 C ATOM 725 CG2 VAL B 16 -2.375 2.263 -11.923 1.00 23.12 C ATOM 0 H VAL B 16 -2.034 5.108 -12.018 1.00 52.45 H new ATOM 0 HA VAL B 16 0.363 3.964 -10.727 1.00 33.43 H new ATOM 0 HB VAL B 16 -0.383 1.712 -11.388 1.00 34.30 H new ATOM 0 HG11 VAL B 16 -1.824 1.355 -9.413 1.00 64.34 H new ATOM 0 HG12 VAL B 16 -0.447 2.422 -9.050 1.00 64.34 H new ATOM 0 HG13 VAL B 16 -2.071 3.113 -9.284 1.00 64.34 H new ATOM 0 HG21 VAL B 16 -2.798 1.287 -11.685 1.00 23.12 H new ATOM 0 HG22 VAL B 16 -3.100 3.041 -11.683 1.00 23.12 H new ATOM 0 HG23 VAL B 16 -2.136 2.305 -12.986 1.00 23.12 H new ATOM 735 N LYS B 17 1.215 3.293 -13.037 1.00 2.54 N ATOM 736 CA LYS B 17 1.856 3.299 -14.340 1.00 22.31 C ATOM 737 C LYS B 17 1.876 1.874 -14.898 1.00 44.25 C ATOM 738 O LYS B 17 1.761 0.908 -14.148 1.00 30.34 O ATOM 739 CB LYS B 17 3.241 3.944 -14.254 1.00 53.51 C ATOM 740 CG LYS B 17 3.651 4.542 -15.602 1.00 11.23 C ATOM 741 CD LYS B 17 5.100 4.186 -15.941 1.00 60.15 C ATOM 742 CE LYS B 17 5.204 3.602 -17.352 1.00 25.14 C ATOM 743 NZ LYS B 17 6.294 4.260 -18.106 1.00 11.51 N ATOM 0 H LYS B 17 1.710 2.762 -12.321 1.00 2.54 H new ATOM 0 HA LYS B 17 1.288 3.911 -15.041 1.00 22.31 H new ATOM 0 HB2 LYS B 17 3.237 4.724 -13.492 1.00 53.51 H new ATOM 0 HB3 LYS B 17 3.974 3.200 -13.944 1.00 53.51 H new ATOM 0 HG2 LYS B 17 2.989 4.172 -16.385 1.00 11.23 H new ATOM 0 HG3 LYS B 17 3.536 5.626 -15.573 1.00 11.23 H new ATOM 0 HD2 LYS B 17 5.725 5.076 -15.865 1.00 60.15 H new ATOM 0 HD3 LYS B 17 5.481 3.466 -15.216 1.00 60.15 H new ATOM 0 HE2 LYS B 17 5.389 2.529 -17.295 1.00 25.14 H new ATOM 0 HE3 LYS B 17 4.258 3.735 -17.878 1.00 25.14 H new ATOM 0 HZ1 LYS B 17 6.671 3.601 -18.817 1.00 11.51 H new ATOM 0 HZ2 LYS B 17 5.925 5.108 -18.581 1.00 11.51 H new ATOM 0 HZ3 LYS B 17 7.054 4.534 -17.450 1.00 11.51 H new ATOM 756 N VAL B 18 2.024 1.790 -16.213 1.00 72.21 N ATOM 757 CA VAL B 18 2.061 0.500 -16.881 1.00 33.24 C ATOM 758 C VAL B 18 3.461 0.266 -17.451 1.00 35.21 C ATOM 759 O VAL B 18 3.720 0.572 -18.614 1.00 22.30 O ATOM 760 CB VAL B 18 0.962 0.431 -17.944 1.00 62.44 C ATOM 761 CG1 VAL B 18 0.963 -0.931 -18.644 1.00 13.34 C ATOM 762 CG2 VAL B 18 -0.408 0.735 -17.337 1.00 40.32 C ATOM 0 H VAL B 18 2.120 2.594 -16.833 1.00 72.21 H new ATOM 0 HA VAL B 18 1.861 -0.304 -16.173 1.00 33.24 H new ATOM 0 HB VAL B 18 1.172 1.194 -18.694 1.00 62.44 H new ATOM 0 HG11 VAL B 18 0.173 -0.955 -19.395 1.00 13.34 H new ATOM 0 HG12 VAL B 18 1.927 -1.091 -19.126 1.00 13.34 H new ATOM 0 HG13 VAL B 18 0.789 -1.718 -17.910 1.00 13.34 H new ATOM 0 HG21 VAL B 18 -1.171 0.679 -18.114 1.00 40.32 H new ATOM 0 HG22 VAL B 18 -0.630 0.006 -16.557 1.00 40.32 H new ATOM 0 HG23 VAL B 18 -0.401 1.736 -16.907 1.00 40.32 H new ATOM 772 N LEU B 19 4.326 -0.276 -16.606 1.00 12.34 N ATOM 773 CA LEU B 19 5.693 -0.554 -17.012 1.00 23.44 C ATOM 774 C LEU B 19 5.687 -1.615 -18.114 1.00 2.01 C ATOM 775 O LEU B 19 6.435 -1.510 -19.085 1.00 55.52 O ATOM 776 CB LEU B 19 6.544 -0.933 -15.798 1.00 24.30 C ATOM 777 CG LEU B 19 8.016 -0.518 -15.855 1.00 4.53 C ATOM 778 CD1 LEU B 19 8.721 -1.157 -17.053 1.00 71.21 C ATOM 779 CD2 LEU B 19 8.156 1.006 -15.853 1.00 52.34 C ATOM 0 H LEU B 19 4.107 -0.530 -15.643 1.00 12.34 H new ATOM 0 HA LEU B 19 6.156 0.339 -17.432 1.00 23.44 H new ATOM 0 HB2 LEU B 19 6.095 -0.486 -14.911 1.00 24.30 H new ATOM 0 HB3 LEU B 19 6.497 -2.014 -15.669 1.00 24.30 H new ATOM 0 HG LEU B 19 8.510 -0.888 -14.957 1.00 4.53 H new ATOM 0 HD11 LEU B 19 9.765 -0.845 -17.069 1.00 71.21 H new ATOM 0 HD12 LEU B 19 8.668 -2.243 -16.970 1.00 71.21 H new ATOM 0 HD13 LEU B 19 8.233 -0.839 -17.974 1.00 71.21 H new ATOM 0 HD21 LEU B 19 9.212 1.274 -15.894 1.00 52.34 H new ATOM 0 HD22 LEU B 19 7.642 1.420 -16.721 1.00 52.34 H new ATOM 0 HD23 LEU B 19 7.714 1.411 -14.943 1.00 52.34 H new ATOM 791 N GLU B 20 4.835 -2.612 -17.926 1.00 64.33 N ATOM 792 CA GLU B 20 4.723 -3.691 -18.893 1.00 70.35 C ATOM 793 C GLU B 20 3.251 -4.026 -19.146 1.00 1.23 C ATOM 794 O GLU B 20 2.504 -4.303 -18.208 1.00 63.14 O ATOM 795 CB GLU B 20 5.494 -4.928 -18.428 1.00 62.20 C ATOM 796 CG GLU B 20 6.992 -4.776 -18.704 1.00 34.33 C ATOM 797 CD GLU B 20 7.822 -5.451 -17.610 1.00 73.22 C ATOM 798 OE1 GLU B 20 8.060 -6.704 -17.802 1.00 44.14 O ATOM 799 OE2 GLU B 20 8.208 -4.795 -16.631 1.00 63.23 O ATOM 0 H GLU B 20 4.216 -2.695 -17.119 1.00 64.33 H new ATOM 0 HA GLU B 20 5.167 -3.359 -19.831 1.00 70.35 H new ATOM 0 HB2 GLU B 20 5.331 -5.083 -17.361 1.00 62.20 H new ATOM 0 HB3 GLU B 20 5.114 -5.812 -18.940 1.00 62.20 H new ATOM 0 HG2 GLU B 20 7.234 -5.215 -19.672 1.00 34.33 H new ATOM 0 HG3 GLU B 20 7.250 -3.718 -18.761 1.00 34.33 H new ATOM 806 N GLU B 21 2.879 -3.989 -20.416 1.00 62.45 N ATOM 807 CA GLU B 21 1.510 -4.286 -20.804 1.00 15.32 C ATOM 808 C GLU B 21 0.967 -5.456 -19.983 1.00 73.40 C ATOM 809 O GLU B 21 1.737 -6.227 -19.409 1.00 51.34 O ATOM 810 CB GLU B 21 1.415 -4.576 -22.303 1.00 50.50 C ATOM 811 CG GLU B 21 0.045 -5.154 -22.664 1.00 50.55 C ATOM 812 CD GLU B 21 -0.102 -5.311 -24.179 1.00 20.23 C ATOM 813 OE1 GLU B 21 0.679 -4.723 -24.942 1.00 24.23 O ATOM 814 OE2 GLU B 21 -1.069 -6.077 -24.557 1.00 43.11 O ATOM 0 H GLU B 21 3.501 -3.758 -21.190 1.00 62.45 H new ATOM 0 HA GLU B 21 0.897 -3.409 -20.598 1.00 15.32 H new ATOM 0 HB2 GLU B 21 1.586 -3.659 -22.866 1.00 50.50 H new ATOM 0 HB3 GLU B 21 2.197 -5.278 -22.592 1.00 50.50 H new ATOM 0 HG2 GLU B 21 -0.084 -6.122 -22.180 1.00 50.55 H new ATOM 0 HG3 GLU B 21 -0.741 -4.501 -22.285 1.00 50.55 H new ATOM 821 N GLY B 22 -0.354 -5.555 -19.953 1.00 23.12 N ATOM 822 CA GLY B 22 -1.008 -6.619 -19.212 1.00 31.23 C ATOM 823 C GLY B 22 -2.161 -7.221 -20.019 1.00 24.24 C ATOM 824 O GLY B 22 -2.916 -6.497 -20.665 1.00 3.32 O ATOM 0 H GLY B 22 -0.989 -4.915 -20.430 1.00 23.12 H new ATOM 0 HA2 GLY B 22 -0.284 -7.397 -18.970 1.00 31.23 H new ATOM 0 HA3 GLY B 22 -1.386 -6.230 -18.266 1.00 31.23 H new ATOM 828 N GLY B 23 -2.259 -8.540 -19.954 1.00 71.54 N ATOM 829 CA GLY B 23 -3.306 -9.249 -20.671 1.00 53.33 C ATOM 830 C GLY B 23 -4.549 -9.421 -19.795 1.00 55.05 C ATOM 831 O GLY B 23 -5.199 -10.465 -19.832 1.00 11.01 O ATOM 0 H GLY B 23 -1.631 -9.137 -19.416 1.00 71.54 H new ATOM 0 HA2 GLY B 23 -3.567 -8.701 -21.576 1.00 53.33 H new ATOM 0 HA3 GLY B 23 -2.939 -10.226 -20.985 1.00 53.33 H new ATOM 835 N GLY B 24 -4.844 -8.381 -19.030 1.00 21.11 N ATOM 836 CA GLY B 24 -5.997 -8.404 -18.147 1.00 51.21 C ATOM 837 C GLY B 24 -6.611 -7.009 -18.009 1.00 42.33 C ATOM 838 O GLY B 24 -6.633 -6.239 -18.968 1.00 23.14 O ATOM 0 H GLY B 24 -4.304 -7.516 -19.003 1.00 21.11 H new ATOM 0 HA2 GLY B 24 -6.743 -9.097 -18.536 1.00 51.21 H new ATOM 0 HA3 GLY B 24 -5.700 -8.773 -17.165 1.00 51.21 H new ATOM 842 N THR B 25 -7.093 -6.725 -16.808 1.00 33.22 N ATOM 843 CA THR B 25 -7.705 -5.436 -16.532 1.00 60.32 C ATOM 844 C THR B 25 -7.090 -4.812 -15.278 1.00 51.22 C ATOM 845 O THR B 25 -6.672 -5.524 -14.367 1.00 71.31 O ATOM 846 CB THR B 25 -9.218 -5.644 -16.429 1.00 20.35 C ATOM 847 OG1 THR B 25 -9.648 -5.740 -17.784 1.00 41.03 O ATOM 848 CG2 THR B 25 -9.943 -4.407 -15.895 1.00 43.20 C ATOM 0 H THR B 25 -7.072 -7.366 -16.015 1.00 33.22 H new ATOM 0 HA THR B 25 -7.514 -4.726 -17.337 1.00 60.32 H new ATOM 0 HB THR B 25 -9.424 -6.495 -15.780 1.00 20.35 H new ATOM 0 HG1 THR B 25 -10.618 -5.878 -17.810 1.00 41.03 H new ATOM 0 HG21 THR B 25 -11.013 -4.607 -15.841 1.00 43.20 H new ATOM 0 HG22 THR B 25 -9.568 -4.167 -14.900 1.00 43.20 H new ATOM 0 HG23 THR B 25 -9.765 -3.564 -16.563 1.00 43.20 H new ATOM 856 N LEU B 26 -7.056 -3.487 -15.272 1.00 22.42 N ATOM 857 CA LEU B 26 -6.500 -2.759 -14.145 1.00 44.44 C ATOM 858 C LEU B 26 -7.629 -2.363 -13.192 1.00 24.25 C ATOM 859 O LEU B 26 -8.103 -1.230 -13.222 1.00 15.31 O ATOM 860 CB LEU B 26 -5.664 -1.574 -14.633 1.00 23.11 C ATOM 861 CG LEU B 26 -4.263 -1.909 -15.151 1.00 12.45 C ATOM 862 CD1 LEU B 26 -3.517 -0.641 -15.574 1.00 73.25 C ATOM 863 CD2 LEU B 26 -3.476 -2.718 -14.117 1.00 13.02 C ATOM 0 H LEU B 26 -7.404 -2.900 -16.030 1.00 22.42 H new ATOM 0 HA LEU B 26 -5.815 -3.393 -13.582 1.00 44.44 H new ATOM 0 HB2 LEU B 26 -6.213 -1.071 -15.429 1.00 23.11 H new ATOM 0 HB3 LEU B 26 -5.566 -0.862 -13.814 1.00 23.11 H new ATOM 0 HG LEU B 26 -4.367 -2.533 -16.039 1.00 12.45 H new ATOM 0 HD11 LEU B 26 -2.525 -0.907 -15.938 1.00 73.25 H new ATOM 0 HD12 LEU B 26 -4.072 -0.140 -16.367 1.00 73.25 H new ATOM 0 HD13 LEU B 26 -3.422 0.028 -14.719 1.00 73.25 H new ATOM 0 HD21 LEU B 26 -2.484 -2.943 -14.509 1.00 13.02 H new ATOM 0 HD22 LEU B 26 -3.380 -2.139 -13.198 1.00 13.02 H new ATOM 0 HD23 LEU B 26 -4.003 -3.649 -13.906 1.00 13.02 H new ATOM 875 N VAL B 27 -8.025 -3.321 -12.366 1.00 41.12 N ATOM 876 CA VAL B 27 -9.090 -3.087 -11.405 1.00 24.53 C ATOM 877 C VAL B 27 -8.514 -2.386 -10.173 1.00 45.31 C ATOM 878 O VAL B 27 -7.327 -2.520 -9.877 1.00 11.40 O ATOM 879 CB VAL B 27 -9.791 -4.405 -11.069 1.00 24.40 C ATOM 880 CG1 VAL B 27 -10.388 -4.366 -9.661 1.00 53.42 C ATOM 881 CG2 VAL B 27 -10.861 -4.737 -12.111 1.00 34.25 C ATOM 0 H VAL B 27 -7.628 -4.260 -12.342 1.00 41.12 H new ATOM 0 HA VAL B 27 -9.849 -2.429 -11.829 1.00 24.53 H new ATOM 0 HB VAL B 27 -9.043 -5.198 -11.092 1.00 24.40 H new ATOM 0 HG11 VAL B 27 -10.880 -5.315 -9.448 1.00 53.42 H new ATOM 0 HG12 VAL B 27 -9.594 -4.198 -8.934 1.00 53.42 H new ATOM 0 HG13 VAL B 27 -11.116 -3.557 -9.597 1.00 53.42 H new ATOM 0 HG21 VAL B 27 -11.344 -5.678 -11.849 1.00 34.25 H new ATOM 0 HG22 VAL B 27 -11.605 -3.941 -12.134 1.00 34.25 H new ATOM 0 HG23 VAL B 27 -10.397 -4.828 -13.093 1.00 34.25 H new ATOM 891 N CYS B 28 -9.381 -1.654 -9.489 1.00 64.32 N ATOM 892 CA CYS B 28 -8.972 -0.931 -8.296 1.00 32.44 C ATOM 893 C CYS B 28 -10.232 -0.493 -7.546 1.00 50.11 C ATOM 894 O CYS B 28 -11.178 0.006 -8.153 1.00 71.23 O ATOM 895 CB CYS B 28 -8.068 0.255 -8.635 1.00 23.44 C ATOM 896 SG CYS B 28 -8.929 1.693 -9.368 1.00 31.21 S ATOM 0 H CYS B 28 -10.364 -1.546 -9.738 1.00 64.32 H new ATOM 0 HA CYS B 28 -8.378 -1.584 -7.657 1.00 32.44 H new ATOM 0 HB2 CYS B 28 -7.561 0.578 -7.726 1.00 23.44 H new ATOM 0 HB3 CYS B 28 -7.297 -0.081 -9.328 1.00 23.44 H new ATOM 0 HG CYS B 28 -8.902 2.688 -8.532 1.00 31.21 H new ATOM 901 N CYS B 29 -10.203 -0.693 -6.236 1.00 62.13 N ATOM 902 CA CYS B 29 -11.330 -0.325 -5.398 1.00 12.25 C ATOM 903 C CYS B 29 -12.608 -0.862 -6.047 1.00 2.23 C ATOM 904 O CYS B 29 -13.450 -0.088 -6.499 1.00 71.32 O ATOM 905 CB CYS B 29 -11.397 1.187 -5.172 1.00 64.05 C ATOM 906 SG CYS B 29 -11.918 2.159 -6.632 1.00 64.45 S ATOM 0 H CYS B 29 -9.416 -1.105 -5.735 1.00 62.13 H new ATOM 0 HA CYS B 29 -11.211 -0.769 -4.410 1.00 12.25 H new ATOM 0 HB2 CYS B 29 -12.089 1.388 -4.354 1.00 64.05 H new ATOM 0 HB3 CYS B 29 -10.415 1.536 -4.852 1.00 64.05 H new ATOM 0 HG CYS B 29 -11.668 1.484 -7.714 1.00 64.45 H new ATOM 911 N GLY B 30 -12.711 -2.183 -6.070 1.00 50.44 N ATOM 912 CA GLY B 30 -13.871 -2.832 -6.656 1.00 52.43 C ATOM 913 C GLY B 30 -14.348 -2.082 -7.902 1.00 32.41 C ATOM 914 O GLY B 30 -15.541 -2.070 -8.204 1.00 0.21 O ATOM 0 H GLY B 30 -12.010 -2.821 -5.692 1.00 50.44 H new ATOM 0 HA2 GLY B 30 -13.623 -3.860 -6.919 1.00 52.43 H new ATOM 0 HA3 GLY B 30 -14.677 -2.876 -5.923 1.00 52.43 H new ATOM 918 N GLU B 31 -13.392 -1.476 -8.590 1.00 74.45 N ATOM 919 CA GLU B 31 -13.701 -0.727 -9.797 1.00 61.03 C ATOM 920 C GLU B 31 -12.687 -1.052 -10.897 1.00 15.54 C ATOM 921 O GLU B 31 -11.987 -2.060 -10.822 1.00 41.03 O ATOM 922 CB GLU B 31 -13.740 0.776 -9.514 1.00 21.34 C ATOM 923 CG GLU B 31 -15.133 1.348 -9.779 1.00 73.12 C ATOM 924 CD GLU B 31 -15.208 1.988 -11.167 1.00 74.34 C ATOM 925 OE1 GLU B 31 -14.467 1.586 -12.076 1.00 31.51 O ATOM 926 OE2 GLU B 31 -16.076 2.936 -11.284 1.00 71.31 O ATOM 0 H GLU B 31 -12.404 -1.488 -8.336 1.00 74.45 H new ATOM 0 HA GLU B 31 -14.691 -1.024 -10.143 1.00 61.03 H new ATOM 0 HB2 GLU B 31 -13.458 0.962 -8.478 1.00 21.34 H new ATOM 0 HB3 GLU B 31 -13.008 1.287 -10.140 1.00 21.34 H new ATOM 0 HG2 GLU B 31 -15.877 0.555 -9.700 1.00 73.12 H new ATOM 0 HG3 GLU B 31 -15.376 2.090 -9.019 1.00 73.12 H new ATOM 933 N ASP B 32 -12.641 -0.177 -11.891 1.00 71.14 N ATOM 934 CA ASP B 32 -11.726 -0.358 -13.004 1.00 64.32 C ATOM 935 C ASP B 32 -10.996 0.959 -13.277 1.00 62.34 C ATOM 936 O ASP B 32 -11.558 1.871 -13.881 1.00 54.14 O ATOM 937 CB ASP B 32 -12.477 -0.755 -14.277 1.00 61.33 C ATOM 938 CG ASP B 32 -11.859 -1.918 -15.057 1.00 4.02 C ATOM 939 OD1 ASP B 32 -10.718 -1.832 -15.533 1.00 21.02 O ATOM 940 OD2 ASP B 32 -12.611 -2.960 -15.168 1.00 34.13 O ATOM 0 H ASP B 32 -13.223 0.659 -11.948 1.00 71.14 H new ATOM 0 HA ASP B 32 -11.025 -1.149 -12.738 1.00 64.32 H new ATOM 0 HB2 ASP B 32 -13.500 -1.020 -14.010 1.00 61.33 H new ATOM 0 HB3 ASP B 32 -12.533 0.113 -14.933 1.00 61.33 H new ATOM 945 N MET B 33 -9.753 1.015 -12.820 1.00 55.04 N ATOM 946 CA MET B 33 -8.941 2.205 -13.008 1.00 42.32 C ATOM 947 C MET B 33 -9.116 2.773 -14.417 1.00 70.24 C ATOM 948 O MET B 33 -9.388 2.031 -15.360 1.00 75.40 O ATOM 949 CB MET B 33 -7.468 1.860 -12.776 1.00 70.15 C ATOM 950 CG MET B 33 -6.849 2.779 -11.722 1.00 22.50 C ATOM 951 SD MET B 33 -5.971 1.810 -10.506 1.00 10.10 S ATOM 952 CE MET B 33 -5.038 0.735 -11.582 1.00 32.42 C ATOM 0 H MET B 33 -9.289 0.256 -12.321 1.00 55.04 H new ATOM 0 HA MET B 33 -9.265 2.959 -12.291 1.00 42.32 H new ATOM 0 HB2 MET B 33 -7.380 0.822 -12.455 1.00 70.15 H new ATOM 0 HB3 MET B 33 -6.917 1.952 -13.712 1.00 70.15 H new ATOM 0 HG2 MET B 33 -6.168 3.484 -12.198 1.00 22.50 H new ATOM 0 HG3 MET B 33 -7.629 3.366 -11.237 1.00 22.50 H new ATOM 0 HE1 MET B 33 -4.085 0.489 -11.113 1.00 32.42 H new ATOM 0 HE2 MET B 33 -5.602 -0.181 -11.760 1.00 32.42 H new ATOM 0 HE3 MET B 33 -4.856 1.239 -12.531 1.00 32.42 H new ATOM 962 N VAL B 34 -8.953 4.084 -14.518 1.00 72.12 N ATOM 963 CA VAL B 34 -9.090 4.759 -15.797 1.00 44.31 C ATOM 964 C VAL B 34 -7.703 4.973 -16.408 1.00 12.44 C ATOM 965 O VAL B 34 -6.701 4.978 -15.694 1.00 22.33 O ATOM 966 CB VAL B 34 -9.872 6.062 -15.620 1.00 74.23 C ATOM 967 CG1 VAL B 34 -10.482 6.520 -16.947 1.00 5.01 C ATOM 968 CG2 VAL B 34 -10.951 5.912 -14.545 1.00 63.54 C ATOM 0 H VAL B 34 -8.727 4.697 -13.734 1.00 72.12 H new ATOM 0 HA VAL B 34 -9.661 4.145 -16.493 1.00 44.31 H new ATOM 0 HB VAL B 34 -9.173 6.830 -15.289 1.00 74.23 H new ATOM 0 HG11 VAL B 34 -11.032 7.448 -16.793 1.00 5.01 H new ATOM 0 HG12 VAL B 34 -9.688 6.685 -17.675 1.00 5.01 H new ATOM 0 HG13 VAL B 34 -11.161 5.753 -17.319 1.00 5.01 H new ATOM 0 HG21 VAL B 34 -11.492 6.852 -14.439 1.00 63.54 H new ATOM 0 HG22 VAL B 34 -11.646 5.124 -14.835 1.00 63.54 H new ATOM 0 HG23 VAL B 34 -10.484 5.653 -13.595 1.00 63.54 H new ATOM 978 N LYS B 35 -7.689 5.146 -17.721 1.00 13.15 N ATOM 979 CA LYS B 35 -6.443 5.360 -18.435 1.00 3.04 C ATOM 980 C LYS B 35 -6.389 6.804 -18.937 1.00 32.22 C ATOM 981 O LYS B 35 -7.399 7.349 -19.381 1.00 3.14 O ATOM 982 CB LYS B 35 -6.273 4.318 -19.541 1.00 23.53 C ATOM 983 CG LYS B 35 -6.817 4.837 -20.873 1.00 53.13 C ATOM 984 CD LYS B 35 -5.726 5.555 -21.669 1.00 55.22 C ATOM 985 CE LYS B 35 -4.681 4.564 -22.185 1.00 21.41 C ATOM 986 NZ LYS B 35 -3.315 5.069 -21.923 1.00 24.31 N ATOM 0 H LYS B 35 -8.522 5.142 -18.309 1.00 13.15 H new ATOM 0 HA LYS B 35 -5.593 5.223 -17.767 1.00 3.04 H new ATOM 0 HB2 LYS B 35 -5.218 4.066 -19.649 1.00 23.53 H new ATOM 0 HB3 LYS B 35 -6.793 3.401 -19.264 1.00 23.53 H new ATOM 0 HG2 LYS B 35 -7.211 4.006 -21.458 1.00 53.13 H new ATOM 0 HG3 LYS B 35 -7.647 5.519 -20.690 1.00 53.13 H new ATOM 0 HD2 LYS B 35 -6.174 6.087 -22.509 1.00 55.22 H new ATOM 0 HD3 LYS B 35 -5.244 6.302 -21.039 1.00 55.22 H new ATOM 0 HE2 LYS B 35 -4.817 3.597 -21.700 1.00 21.41 H new ATOM 0 HE3 LYS B 35 -4.818 4.406 -23.255 1.00 21.41 H new ATOM 0 HZ1 LYS B 35 -2.625 4.486 -22.438 1.00 24.31 H new ATOM 0 HZ2 LYS B 35 -3.242 6.056 -22.244 1.00 24.31 H new ATOM 0 HZ3 LYS B 35 -3.117 5.021 -20.903 1.00 24.31 H new ATOM 999 N GLN B 36 -5.201 7.384 -18.851 1.00 11.12 N ATOM 1000 CA GLN B 36 -5.002 8.754 -19.291 1.00 52.24 C ATOM 1001 C GLN B 36 -4.737 8.794 -20.798 1.00 1.05 C ATOM 1002 O GLN B 36 -3.923 9.588 -21.267 1.00 72.12 O ATOM 1003 CB GLN B 36 -3.863 9.420 -18.516 1.00 54.12 C ATOM 1004 CG GLN B 36 -3.904 9.026 -17.038 1.00 44.41 C ATOM 1005 CD GLN B 36 -4.897 9.895 -16.265 1.00 74.00 C ATOM 1006 OE1 GLN B 36 -6.017 9.262 -15.923 1.00 52.01 O flip ATOM 1007 NE2 GLN B 36 -4.664 11.062 -15.997 1.00 3.12 N flip ATOM 0 H GLN B 36 -4.366 6.929 -18.483 1.00 11.12 H new ATOM 0 HA GLN B 36 -5.913 9.316 -19.087 1.00 52.24 H new ATOM 0 HB2 GLN B 36 -2.905 9.129 -18.948 1.00 54.12 H new ATOM 0 HB3 GLN B 36 -3.939 10.503 -18.610 1.00 54.12 H new ATOM 0 HG2 GLN B 36 -4.185 7.977 -16.946 1.00 44.41 H new ATOM 0 HG3 GLN B 36 -2.910 9.129 -16.603 1.00 44.41 H new ATOM 0 HE21 GLN B 36 -3.784 11.487 -16.290 1.00 3.12 H new ATOM 0 HE22 GLN B 36 -5.349 11.613 -15.480 1.00 3.12 H new