USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 483 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 80:sc= -0.525 USER MOD Set 1.2: B 12 CYS SG : rot -41:sc= 0.113 USER MOD Set 1.3: B 28 CYS SG : rot 180:sc= -4.24 USER MOD Set 1.4: B 29 CYS SG : rot 140:sc= -0.377 USER MOD Set 2.1: A 9 CYS SG : rot 180:sc= -1.03 USER MOD Set 2.2: A 12 CYS SG : rot 157:sc= -0.923 USER MOD Set 2.3: A 14 GLN : amide:sc= -7.99! C(o=-15!,f=-26!) USER MOD Set 2.4: A 28 CYS SG : rot -160:sc= -3.8! USER MOD Set 2.5: A 29 CYS SG : rot -130:sc= -1.45 USER MOD Single : A 7 TYR OH : rot 15:sc= -1.76 USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= -4.58! (180deg=-5.02!) USER MOD Single : A 17 LYS NZ :NH3+ -122:sc= -1.76! (180deg=-4.37!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -176:sc= -1.25 (180deg=-1.31) USER MOD Single : A 35 LYS NZ :NH3+ -128:sc= -0.392 (180deg=-3.93!) USER MOD Single : A 36 GLN : amide:sc= -1.69 K(o=-1.7,f=-0.92) USER MOD Single : B 1 ALA N :NH3+ 131:sc= 0.103 (180deg=0) USER MOD Single : B 2 ASN : amide:sc= -0.0135 X(o=-0.013,f=-0.066) USER MOD Single : B 7 TYR OH : rot 97:sc= -3.49! USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -1.34 K(o=-1.3,f=-4.3!) USER MOD Single : B 17 LYS NZ :NH3+ -120:sc= -1.73 (180deg=-4.53!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 163:sc= -3.53! (180deg=-4.69!) USER MOD Single : B 35 LYS NZ :NH3+ 177:sc= -3.68! (180deg=-3.87!) USER MOD Single : B 36 GLN : amide:sc= -3.23! C(o=-3.2!,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 0.905 -3.976 -4.615 1.00 33.02 N ATOM 26 CA GLU A 3 1.662 -4.650 -5.656 1.00 33.22 C ATOM 27 C GLU A 3 1.584 -3.860 -6.964 1.00 64.51 C ATOM 28 O GLU A 3 0.727 -2.992 -7.119 1.00 64.21 O ATOM 29 CB GLU A 3 1.166 -6.084 -5.852 1.00 22.41 C ATOM 30 CG GLU A 3 1.593 -6.976 -4.684 1.00 74.20 C ATOM 31 CD GLU A 3 1.269 -8.445 -4.968 1.00 45.33 C ATOM 32 OE1 GLU A 3 1.613 -8.958 -6.043 1.00 11.23 O ATOM 33 OE2 GLU A 3 0.638 -9.056 -4.025 1.00 20.32 O ATOM 0 HA GLU A 3 2.706 -4.700 -5.346 1.00 33.22 H new ATOM 0 HB2 GLU A 3 0.080 -6.088 -5.939 1.00 22.41 H new ATOM 0 HB3 GLU A 3 1.562 -6.485 -6.785 1.00 22.41 H new ATOM 0 HG2 GLU A 3 2.663 -6.863 -4.508 1.00 74.20 H new ATOM 0 HG3 GLU A 3 1.085 -6.657 -3.774 1.00 74.20 H new ATOM 40 N GLY A 4 2.492 -4.189 -7.871 1.00 63.42 N ATOM 41 CA GLY A 4 2.538 -3.521 -9.161 1.00 63.22 C ATOM 42 C GLY A 4 2.822 -2.027 -8.994 1.00 71.44 C ATOM 43 O GLY A 4 2.300 -1.205 -9.746 1.00 34.02 O ATOM 0 H GLY A 4 3.202 -4.909 -7.738 1.00 63.42 H new ATOM 0 HA2 GLY A 4 3.310 -3.975 -9.782 1.00 63.22 H new ATOM 0 HA3 GLY A 4 1.590 -3.659 -9.680 1.00 63.22 H new ATOM 47 N ASP A 5 3.649 -1.721 -8.006 1.00 2.20 N ATOM 48 CA ASP A 5 4.008 -0.340 -7.731 1.00 42.42 C ATOM 49 C ASP A 5 5.525 -0.180 -7.846 1.00 52.34 C ATOM 50 O ASP A 5 6.253 -1.168 -7.938 1.00 13.01 O ATOM 51 CB ASP A 5 3.597 0.065 -6.314 1.00 31.01 C ATOM 52 CG ASP A 5 2.206 0.693 -6.200 1.00 23.44 C ATOM 53 OD1 ASP A 5 1.190 -0.014 -6.131 1.00 35.33 O ATOM 54 OD2 ASP A 5 2.191 1.983 -6.181 1.00 74.24 O ATOM 0 H ASP A 5 4.081 -2.406 -7.386 1.00 2.20 H new ATOM 0 HA ASP A 5 3.490 0.293 -8.452 1.00 42.42 H new ATOM 0 HB2 ASP A 5 3.635 -0.817 -5.675 1.00 31.01 H new ATOM 0 HB3 ASP A 5 4.331 0.771 -5.927 1.00 31.01 H new ATOM 59 N VAL A 6 5.958 1.072 -7.840 1.00 0.10 N ATOM 60 CA VAL A 6 7.376 1.375 -7.943 1.00 55.11 C ATOM 61 C VAL A 6 7.754 2.396 -6.868 1.00 70.11 C ATOM 62 O VAL A 6 6.951 3.258 -6.515 1.00 52.43 O ATOM 63 CB VAL A 6 7.708 1.847 -9.360 1.00 60.01 C ATOM 64 CG1 VAL A 6 8.868 2.845 -9.347 1.00 33.22 C ATOM 65 CG2 VAL A 6 8.017 0.660 -10.275 1.00 32.12 C ATOM 0 H VAL A 6 5.352 1.889 -7.765 1.00 0.10 H new ATOM 0 HA VAL A 6 7.972 0.480 -7.765 1.00 55.11 H new ATOM 0 HB VAL A 6 6.831 2.357 -9.758 1.00 60.01 H new ATOM 0 HG11 VAL A 6 9.084 3.165 -10.366 1.00 33.22 H new ATOM 0 HG12 VAL A 6 8.596 3.712 -8.745 1.00 33.22 H new ATOM 0 HG13 VAL A 6 9.752 2.370 -8.921 1.00 33.22 H new ATOM 0 HG21 VAL A 6 8.250 1.023 -11.276 1.00 32.12 H new ATOM 0 HG22 VAL A 6 8.871 0.110 -9.881 1.00 32.12 H new ATOM 0 HG23 VAL A 6 7.150 0.001 -10.321 1.00 32.12 H new ATOM 75 N TYR A 7 8.978 2.265 -6.377 1.00 61.44 N ATOM 76 CA TYR A 7 9.473 3.166 -5.350 1.00 70.33 C ATOM 77 C TYR A 7 10.823 3.764 -5.750 1.00 53.44 C ATOM 78 O TYR A 7 11.759 3.035 -6.072 1.00 20.30 O ATOM 79 CB TYR A 7 9.660 2.311 -4.095 1.00 13.24 C ATOM 80 CG TYR A 7 8.414 2.224 -3.211 1.00 74.20 C ATOM 81 CD1 TYR A 7 8.159 3.210 -2.279 1.00 33.34 C ATOM 82 CD2 TYR A 7 7.544 1.160 -3.346 1.00 2.10 C ATOM 83 CE1 TYR A 7 6.986 3.127 -1.447 1.00 13.14 C ATOM 84 CE2 TYR A 7 6.372 1.079 -2.514 1.00 70.42 C ATOM 85 CZ TYR A 7 6.150 2.066 -1.605 1.00 61.03 C ATOM 86 OH TYR A 7 5.043 1.988 -0.820 1.00 4.52 O ATOM 0 H TYR A 7 9.641 1.548 -6.671 1.00 61.44 H new ATOM 0 HA TYR A 7 8.778 3.991 -5.195 1.00 70.33 H new ATOM 0 HB2 TYR A 7 9.952 1.304 -4.394 1.00 13.24 H new ATOM 0 HB3 TYR A 7 10.482 2.720 -3.508 1.00 13.24 H new ATOM 0 HD1 TYR A 7 8.838 4.043 -2.174 1.00 33.34 H new ATOM 0 HD2 TYR A 7 7.743 0.389 -4.076 1.00 2.10 H new ATOM 0 HE1 TYR A 7 6.775 3.891 -0.713 1.00 13.14 H new ATOM 0 HE2 TYR A 7 5.684 0.252 -2.610 1.00 70.42 H new ATOM 0 HH TYR A 7 4.882 2.856 -0.395 1.00 4.52 H new ATOM 96 N LYS A 8 10.881 5.088 -5.716 1.00 74.31 N ATOM 97 CA LYS A 8 12.101 5.793 -6.071 1.00 54.10 C ATOM 98 C LYS A 8 12.624 6.544 -4.845 1.00 0.30 C ATOM 99 O LYS A 8 11.865 7.225 -4.158 1.00 30.23 O ATOM 100 CB LYS A 8 11.866 6.690 -7.288 1.00 40.20 C ATOM 101 CG LYS A 8 12.994 7.712 -7.441 1.00 55.44 C ATOM 102 CD LYS A 8 13.866 7.388 -8.656 1.00 1.44 C ATOM 103 CE LYS A 8 14.391 8.668 -9.309 1.00 71.15 C ATOM 104 NZ LYS A 8 15.702 9.044 -8.737 1.00 23.42 N ATOM 0 H LYS A 8 10.103 5.690 -5.448 1.00 74.31 H new ATOM 0 HA LYS A 8 12.877 5.088 -6.369 1.00 54.10 H new ATOM 0 HB2 LYS A 8 11.800 6.078 -8.188 1.00 40.20 H new ATOM 0 HB3 LYS A 8 10.913 7.208 -7.184 1.00 40.20 H new ATOM 0 HG2 LYS A 8 12.572 8.711 -7.548 1.00 55.44 H new ATOM 0 HG3 LYS A 8 13.608 7.720 -6.540 1.00 55.44 H new ATOM 0 HD2 LYS A 8 14.704 6.761 -8.350 1.00 1.44 H new ATOM 0 HD3 LYS A 8 13.288 6.816 -9.381 1.00 1.44 H new ATOM 0 HE2 LYS A 8 14.486 8.521 -10.385 1.00 71.15 H new ATOM 0 HE3 LYS A 8 13.677 9.478 -9.160 1.00 71.15 H new ATOM 0 HZ1 LYS A 8 16.011 9.950 -9.143 1.00 23.42 H new ATOM 0 HZ2 LYS A 8 15.616 9.138 -7.705 1.00 23.42 H new ATOM 0 HZ3 LYS A 8 16.402 8.308 -8.960 1.00 23.42 H new ATOM 117 N CYS A 9 13.920 6.395 -4.610 1.00 2.25 N ATOM 118 CA CYS A 9 14.554 7.052 -3.479 1.00 25.22 C ATOM 119 C CYS A 9 14.735 8.532 -3.822 1.00 41.22 C ATOM 120 O CYS A 9 14.927 8.885 -4.984 1.00 72.04 O ATOM 121 CB CYS A 9 15.881 6.385 -3.111 1.00 3.14 C ATOM 122 SG CYS A 9 16.833 7.242 -1.800 1.00 31.22 S ATOM 0 H CYS A 9 14.547 5.830 -5.182 1.00 2.25 H new ATOM 0 HA CYS A 9 13.919 6.960 -2.598 1.00 25.22 H new ATOM 0 HB2 CYS A 9 15.681 5.364 -2.787 1.00 3.14 H new ATOM 0 HB3 CYS A 9 16.499 6.320 -4.006 1.00 3.14 H new ATOM 0 HG CYS A 9 17.934 6.591 -1.568 1.00 31.22 H new ATOM 127 N GLU A 10 14.667 9.358 -2.789 1.00 12.14 N ATOM 128 CA GLU A 10 14.821 10.792 -2.965 1.00 73.14 C ATOM 129 C GLU A 10 16.239 11.225 -2.589 1.00 14.24 C ATOM 130 O GLU A 10 16.447 12.344 -2.123 1.00 2.32 O ATOM 131 CB GLU A 10 13.778 11.561 -2.150 1.00 63.33 C ATOM 132 CG GLU A 10 12.430 11.589 -2.873 1.00 0.32 C ATOM 133 CD GLU A 10 12.183 12.955 -3.518 1.00 21.43 C ATOM 134 OE1 GLU A 10 12.092 13.968 -2.809 1.00 42.33 O ATOM 135 OE2 GLU A 10 12.086 12.941 -4.804 1.00 33.21 O ATOM 0 H GLU A 10 14.507 9.061 -1.826 1.00 12.14 H new ATOM 0 HA GLU A 10 14.658 11.028 -4.017 1.00 73.14 H new ATOM 0 HB2 GLU A 10 13.660 11.096 -1.171 1.00 63.33 H new ATOM 0 HB3 GLU A 10 14.124 12.580 -1.979 1.00 63.33 H new ATOM 0 HG2 GLU A 10 12.407 10.812 -3.637 1.00 0.32 H new ATOM 0 HG3 GLU A 10 11.630 11.366 -2.167 1.00 0.32 H new ATOM 142 N LEU A 11 17.177 10.315 -2.805 1.00 24.14 N ATOM 143 CA LEU A 11 18.570 10.589 -2.493 1.00 13.33 C ATOM 144 C LEU A 11 19.451 10.106 -3.647 1.00 1.32 C ATOM 145 O LEU A 11 20.019 10.914 -4.380 1.00 53.42 O ATOM 146 CB LEU A 11 18.945 9.985 -1.138 1.00 63.23 C ATOM 147 CG LEU A 11 19.246 10.983 -0.019 1.00 31.22 C ATOM 148 CD1 LEU A 11 18.353 10.727 1.198 1.00 44.13 C ATOM 149 CD2 LEU A 11 20.731 10.965 0.347 1.00 2.03 C ATOM 0 H LEU A 11 17.000 9.388 -3.192 1.00 24.14 H new ATOM 0 HA LEU A 11 18.734 11.662 -2.394 1.00 13.33 H new ATOM 0 HB2 LEU A 11 18.129 9.339 -0.812 1.00 63.23 H new ATOM 0 HB3 LEU A 11 19.820 9.349 -1.276 1.00 63.23 H new ATOM 0 HG LEU A 11 19.016 11.984 -0.383 1.00 31.22 H new ATOM 0 HD11 LEU A 11 18.587 11.450 1.979 1.00 44.13 H new ATOM 0 HD12 LEU A 11 17.307 10.830 0.910 1.00 44.13 H new ATOM 0 HD13 LEU A 11 18.529 9.719 1.572 1.00 44.13 H new ATOM 0 HD21 LEU A 11 20.918 11.684 1.145 1.00 2.03 H new ATOM 0 HD22 LEU A 11 21.010 9.967 0.685 1.00 2.03 H new ATOM 0 HD23 LEU A 11 21.325 11.232 -0.528 1.00 2.03 H new ATOM 161 N CYS A 12 19.537 8.789 -3.772 1.00 52.43 N ATOM 162 CA CYS A 12 20.339 8.189 -4.824 1.00 60.15 C ATOM 163 C CYS A 12 19.487 8.112 -6.093 1.00 10.21 C ATOM 164 O CYS A 12 19.935 8.501 -7.171 1.00 14.31 O ATOM 165 CB CYS A 12 20.876 6.816 -4.414 1.00 34.14 C ATOM 166 SG CYS A 12 19.613 5.664 -3.760 1.00 63.54 S ATOM 0 H CYS A 12 19.065 8.122 -3.162 1.00 52.43 H new ATOM 0 HA CYS A 12 21.216 8.808 -5.013 1.00 60.15 H new ATOM 0 HB2 CYS A 12 21.355 6.356 -5.278 1.00 34.14 H new ATOM 0 HB3 CYS A 12 21.648 6.954 -3.657 1.00 34.14 H new ATOM 0 HG CYS A 12 20.025 4.440 -3.907 1.00 63.54 H new ATOM 171 N GLY A 13 18.273 7.608 -5.923 1.00 64.11 N ATOM 172 CA GLY A 13 17.355 7.475 -7.041 1.00 50.43 C ATOM 173 C GLY A 13 17.068 6.003 -7.344 1.00 4.12 C ATOM 174 O GLY A 13 16.711 5.655 -8.467 1.00 75.33 O ATOM 0 H GLY A 13 17.904 7.287 -5.028 1.00 64.11 H new ATOM 0 HA2 GLY A 13 16.422 7.991 -6.814 1.00 50.43 H new ATOM 0 HA3 GLY A 13 17.779 7.955 -7.923 1.00 50.43 H new ATOM 178 N GLN A 14 17.236 5.179 -6.320 1.00 34.42 N ATOM 179 CA GLN A 14 17.000 3.752 -6.461 1.00 70.44 C ATOM 180 C GLN A 14 15.528 3.487 -6.784 1.00 54.22 C ATOM 181 O GLN A 14 14.641 3.911 -6.045 1.00 54.23 O ATOM 182 CB GLN A 14 17.429 2.997 -5.203 1.00 24.54 C ATOM 183 CG GLN A 14 17.095 1.508 -5.315 1.00 11.20 C ATOM 184 CD GLN A 14 17.093 0.841 -3.938 1.00 1.03 C ATOM 185 OE1 GLN A 14 16.343 -0.083 -3.668 1.00 12.11 O ATOM 186 NE2 GLN A 14 17.972 1.359 -3.085 1.00 11.14 N ATOM 0 H GLN A 14 17.533 5.472 -5.389 1.00 34.42 H new ATOM 0 HA GLN A 14 17.606 3.384 -7.289 1.00 70.44 H new ATOM 0 HB2 GLN A 14 18.501 3.122 -5.047 1.00 24.54 H new ATOM 0 HB3 GLN A 14 16.929 3.421 -4.332 1.00 24.54 H new ATOM 0 HG2 GLN A 14 16.119 1.385 -5.784 1.00 11.20 H new ATOM 0 HG3 GLN A 14 17.823 1.016 -5.960 1.00 11.20 H new ATOM 0 HE21 GLN A 14 18.570 2.132 -3.376 1.00 11.14 H new ATOM 0 HE22 GLN A 14 18.048 0.983 -2.140 1.00 11.14 H new ATOM 195 N VAL A 15 15.314 2.787 -7.889 1.00 32.33 N ATOM 196 CA VAL A 15 13.964 2.460 -8.319 1.00 1.15 C ATOM 197 C VAL A 15 13.741 0.953 -8.183 1.00 73.51 C ATOM 198 O VAL A 15 14.440 0.159 -8.811 1.00 4.30 O ATOM 199 CB VAL A 15 13.730 2.974 -9.740 1.00 55.01 C ATOM 200 CG1 VAL A 15 12.415 2.434 -10.308 1.00 3.11 C ATOM 201 CG2 VAL A 15 13.757 4.504 -9.782 1.00 71.34 C ATOM 0 H VAL A 15 16.052 2.437 -8.499 1.00 32.33 H new ATOM 0 HA VAL A 15 13.230 2.955 -7.684 1.00 1.15 H new ATOM 0 HB VAL A 15 14.543 2.607 -10.367 1.00 55.01 H new ATOM 0 HG11 VAL A 15 12.272 2.814 -11.319 1.00 3.11 H new ATOM 0 HG12 VAL A 15 12.449 1.345 -10.331 1.00 3.11 H new ATOM 0 HG13 VAL A 15 11.586 2.758 -9.678 1.00 3.11 H new ATOM 0 HG21 VAL A 15 13.588 4.843 -10.804 1.00 71.34 H new ATOM 0 HG22 VAL A 15 12.975 4.900 -9.134 1.00 71.34 H new ATOM 0 HG23 VAL A 15 14.728 4.860 -9.437 1.00 71.34 H new ATOM 211 N VAL A 16 12.763 0.603 -7.359 1.00 43.34 N ATOM 212 CA VAL A 16 12.440 -0.795 -7.134 1.00 12.54 C ATOM 213 C VAL A 16 10.932 -0.998 -7.298 1.00 1.34 C ATOM 214 O VAL A 16 10.137 -0.212 -6.785 1.00 11.33 O ATOM 215 CB VAL A 16 12.956 -1.236 -5.762 1.00 20.31 C ATOM 216 CG1 VAL A 16 14.340 -0.646 -5.481 1.00 75.34 C ATOM 217 CG2 VAL A 16 11.965 -0.863 -4.658 1.00 23.44 C ATOM 0 H VAL A 16 12.185 1.264 -6.840 1.00 43.34 H new ATOM 0 HA VAL A 16 12.936 -1.426 -7.872 1.00 12.54 H new ATOM 0 HB VAL A 16 13.051 -2.322 -5.773 1.00 20.31 H new ATOM 0 HG11 VAL A 16 14.683 -0.975 -4.500 1.00 75.34 H new ATOM 0 HG12 VAL A 16 15.042 -0.985 -6.243 1.00 75.34 H new ATOM 0 HG13 VAL A 16 14.282 0.442 -5.499 1.00 75.34 H new ATOM 0 HG21 VAL A 16 12.356 -1.187 -3.694 1.00 23.44 H new ATOM 0 HG22 VAL A 16 11.823 0.218 -4.647 1.00 23.44 H new ATOM 0 HG23 VAL A 16 11.010 -1.353 -4.846 1.00 23.44 H new ATOM 227 N LYS A 17 10.584 -2.055 -8.017 1.00 25.23 N ATOM 228 CA LYS A 17 9.186 -2.371 -8.255 1.00 41.21 C ATOM 229 C LYS A 17 8.730 -3.432 -7.252 1.00 75.22 C ATOM 230 O LYS A 17 9.284 -4.530 -7.208 1.00 53.21 O ATOM 231 CB LYS A 17 8.970 -2.772 -9.716 1.00 4.54 C ATOM 232 CG LYS A 17 7.552 -3.305 -9.934 1.00 41.11 C ATOM 233 CD LYS A 17 7.509 -4.825 -9.773 1.00 35.44 C ATOM 234 CE LYS A 17 6.151 -5.383 -10.205 1.00 63.40 C ATOM 235 NZ LYS A 17 5.927 -6.721 -9.610 1.00 41.52 N ATOM 0 H LYS A 17 11.246 -2.704 -8.443 1.00 25.23 H new ATOM 0 HA LYS A 17 8.563 -1.491 -8.094 1.00 41.21 H new ATOM 0 HB2 LYS A 17 9.142 -1.911 -10.362 1.00 4.54 H new ATOM 0 HB3 LYS A 17 9.696 -3.534 -9.999 1.00 4.54 H new ATOM 0 HG2 LYS A 17 6.871 -2.840 -9.221 1.00 41.11 H new ATOM 0 HG3 LYS A 17 7.205 -3.031 -10.930 1.00 41.11 H new ATOM 0 HD2 LYS A 17 8.300 -5.280 -10.369 1.00 35.44 H new ATOM 0 HD3 LYS A 17 7.701 -5.090 -8.733 1.00 35.44 H new ATOM 0 HE2 LYS A 17 5.357 -4.703 -9.896 1.00 63.40 H new ATOM 0 HE3 LYS A 17 6.108 -5.450 -11.292 1.00 63.40 H new ATOM 0 HZ1 LYS A 17 5.768 -7.416 -10.368 1.00 41.52 H new ATOM 0 HZ2 LYS A 17 6.762 -6.998 -9.055 1.00 41.52 H new ATOM 0 HZ3 LYS A 17 5.094 -6.690 -8.989 1.00 41.52 H new ATOM 248 N VAL A 18 7.723 -3.068 -6.472 1.00 74.31 N ATOM 249 CA VAL A 18 7.184 -3.975 -5.473 1.00 4.54 C ATOM 250 C VAL A 18 6.433 -5.109 -6.172 1.00 71.01 C ATOM 251 O VAL A 18 5.517 -4.861 -6.956 1.00 23.54 O ATOM 252 CB VAL A 18 6.313 -3.203 -4.480 1.00 63.11 C ATOM 253 CG1 VAL A 18 5.609 -4.155 -3.511 1.00 61.13 C ATOM 254 CG2 VAL A 18 7.138 -2.160 -3.722 1.00 74.55 C ATOM 0 H VAL A 18 7.266 -2.157 -6.512 1.00 74.31 H new ATOM 0 HA VAL A 18 7.989 -4.427 -4.894 1.00 4.54 H new ATOM 0 HB VAL A 18 5.546 -2.676 -5.047 1.00 63.11 H new ATOM 0 HG11 VAL A 18 4.997 -3.580 -2.816 1.00 61.13 H new ATOM 0 HG12 VAL A 18 4.974 -4.841 -4.072 1.00 61.13 H new ATOM 0 HG13 VAL A 18 6.354 -4.723 -2.954 1.00 61.13 H new ATOM 0 HG21 VAL A 18 6.495 -1.625 -3.023 1.00 74.55 H new ATOM 0 HG22 VAL A 18 7.937 -2.658 -3.172 1.00 74.55 H new ATOM 0 HG23 VAL A 18 7.570 -1.453 -4.430 1.00 74.55 H new ATOM 264 N LEU A 19 6.846 -6.330 -5.862 1.00 41.14 N ATOM 265 CA LEU A 19 6.223 -7.503 -6.451 1.00 51.33 C ATOM 266 C LEU A 19 5.166 -8.050 -5.489 1.00 62.31 C ATOM 267 O LEU A 19 4.093 -8.473 -5.917 1.00 23.13 O ATOM 268 CB LEU A 19 7.284 -8.530 -6.848 1.00 70.10 C ATOM 269 CG LEU A 19 8.240 -8.971 -5.738 1.00 32.43 C ATOM 270 CD1 LEU A 19 8.398 -10.493 -5.723 1.00 64.11 C ATOM 271 CD2 LEU A 19 9.587 -8.256 -5.857 1.00 34.50 C ATOM 0 H LEU A 19 7.604 -6.532 -5.211 1.00 41.14 H new ATOM 0 HA LEU A 19 5.708 -7.239 -7.374 1.00 51.33 H new ATOM 0 HB2 LEU A 19 6.778 -9.414 -7.237 1.00 70.10 H new ATOM 0 HB3 LEU A 19 7.874 -8.116 -7.665 1.00 70.10 H new ATOM 0 HG LEU A 19 7.807 -8.683 -4.780 1.00 32.43 H new ATOM 0 HD11 LEU A 19 9.083 -10.780 -4.925 1.00 64.11 H new ATOM 0 HD12 LEU A 19 7.427 -10.958 -5.553 1.00 64.11 H new ATOM 0 HD13 LEU A 19 8.797 -10.827 -6.681 1.00 64.11 H new ATOM 0 HD21 LEU A 19 10.247 -8.588 -5.056 1.00 34.50 H new ATOM 0 HD22 LEU A 19 10.039 -8.490 -6.821 1.00 34.50 H new ATOM 0 HD23 LEU A 19 9.436 -7.179 -5.780 1.00 34.50 H new ATOM 283 N GLU A 20 5.507 -8.024 -4.210 1.00 22.23 N ATOM 284 CA GLU A 20 4.601 -8.513 -3.184 1.00 41.22 C ATOM 285 C GLU A 20 4.803 -7.735 -1.883 1.00 22.44 C ATOM 286 O GLU A 20 5.723 -8.024 -1.119 1.00 3.20 O ATOM 287 CB GLU A 20 4.785 -10.015 -2.959 1.00 3.11 C ATOM 288 CG GLU A 20 6.269 -10.377 -2.866 1.00 24.41 C ATOM 289 CD GLU A 20 6.455 -11.883 -2.670 1.00 24.41 C ATOM 290 OE1 GLU A 20 5.556 -12.556 -2.145 1.00 42.22 O ATOM 291 OE2 GLU A 20 7.582 -12.353 -3.088 1.00 10.43 O ATOM 0 H GLU A 20 6.398 -7.672 -3.860 1.00 22.23 H new ATOM 0 HA GLU A 20 3.578 -8.353 -3.525 1.00 41.22 H new ATOM 0 HB2 GLU A 20 4.276 -10.314 -2.043 1.00 3.11 H new ATOM 0 HB3 GLU A 20 4.322 -10.568 -3.776 1.00 3.11 H new ATOM 0 HG2 GLU A 20 6.782 -10.059 -3.773 1.00 24.41 H new ATOM 0 HG3 GLU A 20 6.727 -9.839 -2.036 1.00 24.41 H new ATOM 298 N GLU A 21 3.929 -6.763 -1.669 1.00 74.30 N ATOM 299 CA GLU A 21 4.000 -5.941 -0.473 1.00 75.11 C ATOM 300 C GLU A 21 4.122 -6.824 0.771 1.00 55.22 C ATOM 301 O GLU A 21 3.888 -8.030 0.707 1.00 70.13 O ATOM 302 CB GLU A 21 2.786 -5.015 -0.371 1.00 73.33 C ATOM 303 CG GLU A 21 1.558 -5.774 0.138 1.00 62.55 C ATOM 304 CD GLU A 21 0.337 -5.495 -0.742 1.00 4.23 C ATOM 305 OE1 GLU A 21 0.227 -6.053 -1.844 1.00 11.41 O ATOM 306 OE2 GLU A 21 -0.515 -4.665 -0.243 1.00 1.13 O ATOM 0 H GLU A 21 3.167 -6.526 -2.304 1.00 74.30 H new ATOM 0 HA GLU A 21 4.889 -5.314 -0.539 1.00 75.11 H new ATOM 0 HB2 GLU A 21 3.011 -4.187 0.302 1.00 73.33 H new ATOM 0 HB3 GLU A 21 2.571 -4.582 -1.348 1.00 73.33 H new ATOM 0 HG2 GLU A 21 1.766 -6.844 0.149 1.00 62.55 H new ATOM 0 HG3 GLU A 21 1.345 -5.480 1.166 1.00 62.55 H new ATOM 313 N GLY A 22 4.488 -6.188 1.874 1.00 32.32 N ATOM 314 CA GLY A 22 4.644 -6.901 3.131 1.00 4.54 C ATOM 315 C GLY A 22 3.915 -6.179 4.265 1.00 0.53 C ATOM 316 O GLY A 22 2.895 -6.658 4.757 1.00 3.13 O ATOM 0 H GLY A 22 4.681 -5.188 1.924 1.00 32.32 H new ATOM 0 HA2 GLY A 22 4.254 -7.914 3.030 1.00 4.54 H new ATOM 0 HA3 GLY A 22 5.703 -6.990 3.373 1.00 4.54 H new ATOM 320 N GLY A 23 4.466 -5.035 4.647 1.00 21.54 N ATOM 321 CA GLY A 23 3.881 -4.241 5.714 1.00 25.41 C ATOM 322 C GLY A 23 4.930 -3.335 6.362 1.00 33.42 C ATOM 323 O GLY A 23 5.106 -3.355 7.579 1.00 12.43 O ATOM 0 H GLY A 23 5.312 -4.640 4.236 1.00 21.54 H new ATOM 0 HA2 GLY A 23 3.067 -3.635 5.316 1.00 25.41 H new ATOM 0 HA3 GLY A 23 3.449 -4.900 6.467 1.00 25.41 H new ATOM 327 N GLY A 24 5.599 -2.563 5.520 1.00 40.22 N ATOM 328 CA GLY A 24 6.626 -1.651 5.995 1.00 52.23 C ATOM 329 C GLY A 24 7.007 -0.641 4.910 1.00 21.03 C ATOM 330 O GLY A 24 6.320 -0.525 3.896 1.00 4.11 O ATOM 0 H GLY A 24 5.450 -2.550 4.511 1.00 40.22 H new ATOM 0 HA2 GLY A 24 6.268 -1.123 6.879 1.00 52.23 H new ATOM 0 HA3 GLY A 24 7.508 -2.216 6.297 1.00 52.23 H new ATOM 334 N THR A 25 8.100 0.064 5.161 1.00 64.22 N ATOM 335 CA THR A 25 8.582 1.060 4.218 1.00 21.43 C ATOM 336 C THR A 25 10.027 0.759 3.816 1.00 52.44 C ATOM 337 O THR A 25 10.736 0.045 4.523 1.00 43.34 O ATOM 338 CB THR A 25 8.403 2.439 4.856 1.00 60.21 C ATOM 339 OG1 THR A 25 7.004 2.691 4.754 1.00 72.34 O ATOM 340 CG2 THR A 25 9.044 3.554 4.028 1.00 51.32 C ATOM 0 H THR A 25 8.666 -0.034 6.004 1.00 64.22 H new ATOM 0 HA THR A 25 8.009 1.037 3.291 1.00 21.43 H new ATOM 0 HB THR A 25 8.836 2.435 5.856 1.00 60.21 H new ATOM 0 HG1 THR A 25 6.800 3.566 5.146 1.00 72.34 H new ATOM 0 HG21 THR A 25 8.888 4.512 4.525 1.00 51.32 H new ATOM 0 HG22 THR A 25 10.113 3.366 3.930 1.00 51.32 H new ATOM 0 HG23 THR A 25 8.588 3.580 3.038 1.00 51.32 H new ATOM 348 N LEU A 26 10.420 1.319 2.680 1.00 31.34 N ATOM 349 CA LEU A 26 11.768 1.120 2.175 1.00 55.24 C ATOM 350 C LEU A 26 12.597 2.378 2.439 1.00 62.21 C ATOM 351 O LEU A 26 12.824 3.178 1.532 1.00 33.03 O ATOM 352 CB LEU A 26 11.732 0.704 0.703 1.00 52.11 C ATOM 353 CG LEU A 26 10.655 -0.313 0.319 1.00 1.24 C ATOM 354 CD1 LEU A 26 10.310 -0.211 -1.168 1.00 14.14 C ATOM 355 CD2 LEU A 26 11.074 -1.730 0.714 1.00 2.14 C ATOM 0 H LEU A 26 9.828 1.910 2.096 1.00 31.34 H new ATOM 0 HA LEU A 26 12.256 0.300 2.702 1.00 55.24 H new ATOM 0 HB2 LEU A 26 11.591 1.599 0.097 1.00 52.11 H new ATOM 0 HB3 LEU A 26 12.705 0.290 0.439 1.00 52.11 H new ATOM 0 HG LEU A 26 9.748 -0.078 0.877 1.00 1.24 H new ATOM 0 HD11 LEU A 26 9.542 -0.944 -1.415 1.00 14.14 H new ATOM 0 HD12 LEU A 26 9.939 0.790 -1.388 1.00 14.14 H new ATOM 0 HD13 LEU A 26 11.202 -0.406 -1.763 1.00 14.14 H new ATOM 0 HD21 LEU A 26 10.291 -2.433 0.430 1.00 2.14 H new ATOM 0 HD22 LEU A 26 12.000 -1.992 0.202 1.00 2.14 H new ATOM 0 HD23 LEU A 26 11.230 -1.776 1.792 1.00 2.14 H new ATOM 367 N VAL A 27 13.027 2.513 3.685 1.00 44.21 N ATOM 368 CA VAL A 27 13.828 3.660 4.080 1.00 61.24 C ATOM 369 C VAL A 27 15.219 3.547 3.452 1.00 35.31 C ATOM 370 O VAL A 27 16.032 2.729 3.881 1.00 71.43 O ATOM 371 CB VAL A 27 13.867 3.771 5.605 1.00 21.11 C ATOM 372 CG1 VAL A 27 14.883 4.823 6.053 1.00 45.55 C ATOM 373 CG2 VAL A 27 12.478 4.076 6.169 1.00 72.43 C ATOM 0 H VAL A 27 12.836 1.848 4.434 1.00 44.21 H new ATOM 0 HA VAL A 27 13.380 4.583 3.712 1.00 61.24 H new ATOM 0 HB VAL A 27 14.186 2.807 6.002 1.00 21.11 H new ATOM 0 HG11 VAL A 27 14.890 4.881 7.141 1.00 45.55 H new ATOM 0 HG12 VAL A 27 15.875 4.545 5.698 1.00 45.55 H new ATOM 0 HG13 VAL A 27 14.608 5.793 5.639 1.00 45.55 H new ATOM 0 HG21 VAL A 27 12.534 4.150 7.255 1.00 72.43 H new ATOM 0 HG22 VAL A 27 12.118 5.020 5.759 1.00 72.43 H new ATOM 0 HG23 VAL A 27 11.790 3.276 5.895 1.00 72.43 H new ATOM 383 N CYS A 28 15.449 4.379 2.447 1.00 24.42 N ATOM 384 CA CYS A 28 16.728 4.382 1.756 1.00 24.03 C ATOM 385 C CYS A 28 17.379 5.752 1.957 1.00 54.23 C ATOM 386 O CYS A 28 16.711 6.781 1.859 1.00 20.55 O ATOM 387 CB CYS A 28 16.571 4.035 0.275 1.00 62.02 C ATOM 388 SG CYS A 28 18.134 3.636 -0.589 1.00 64.21 S ATOM 0 H CYS A 28 14.772 5.056 2.094 1.00 24.42 H new ATOM 0 HA CYS A 28 17.373 3.610 2.175 1.00 24.03 H new ATOM 0 HB2 CYS A 28 15.895 3.185 0.185 1.00 62.02 H new ATOM 0 HB3 CYS A 28 16.096 4.875 -0.232 1.00 62.02 H new ATOM 0 HG CYS A 28 17.968 3.771 -1.871 1.00 64.21 H new ATOM 393 N CYS A 29 18.674 5.722 2.233 1.00 64.20 N ATOM 394 CA CYS A 29 19.422 6.949 2.447 1.00 22.35 C ATOM 395 C CYS A 29 18.787 7.700 3.619 1.00 55.54 C ATOM 396 O CYS A 29 18.824 8.929 3.665 1.00 41.22 O ATOM 397 CB CYS A 29 19.478 7.806 1.181 1.00 25.45 C ATOM 398 SG CYS A 29 20.577 7.164 -0.134 1.00 22.33 S ATOM 0 H CYS A 29 19.225 4.867 2.313 1.00 64.20 H new ATOM 0 HA CYS A 29 20.457 6.710 2.689 1.00 22.35 H new ATOM 0 HB2 CYS A 29 18.470 7.900 0.778 1.00 25.45 H new ATOM 0 HB3 CYS A 29 19.807 8.809 1.453 1.00 25.45 H new ATOM 0 HG CYS A 29 21.366 8.113 -0.542 1.00 22.33 H new ATOM 403 N GLY A 30 18.219 6.932 4.536 1.00 74.34 N ATOM 404 CA GLY A 30 17.576 7.509 5.703 1.00 13.41 C ATOM 405 C GLY A 30 16.334 8.312 5.305 1.00 64.42 C ATOM 406 O GLY A 30 15.990 9.293 5.961 1.00 53.12 O ATOM 0 H GLY A 30 18.191 5.913 4.494 1.00 74.34 H new ATOM 0 HA2 GLY A 30 17.294 6.717 6.396 1.00 13.41 H new ATOM 0 HA3 GLY A 30 18.279 8.156 6.227 1.00 13.41 H new ATOM 410 N GLU A 31 15.698 7.864 4.232 1.00 4.32 N ATOM 411 CA GLU A 31 14.504 8.528 3.739 1.00 62.10 C ATOM 412 C GLU A 31 13.547 7.507 3.122 1.00 53.32 C ATOM 413 O GLU A 31 13.921 6.772 2.209 1.00 24.20 O ATOM 414 CB GLU A 31 14.861 9.624 2.733 1.00 64.23 C ATOM 415 CG GLU A 31 13.776 10.702 2.688 1.00 23.12 C ATOM 416 CD GLU A 31 13.643 11.287 1.280 1.00 3.32 C ATOM 417 OE1 GLU A 31 14.638 11.758 0.709 1.00 62.34 O ATOM 418 OE2 GLU A 31 12.455 11.241 0.781 1.00 3.05 O ATOM 0 H GLU A 31 15.987 7.049 3.691 1.00 4.32 H new ATOM 0 HA GLU A 31 14.002 9.005 4.581 1.00 62.10 H new ATOM 0 HB2 GLU A 31 15.815 10.075 3.005 1.00 64.23 H new ATOM 0 HB3 GLU A 31 14.985 9.187 1.742 1.00 64.23 H new ATOM 0 HG2 GLU A 31 12.822 10.277 3.001 1.00 23.12 H new ATOM 0 HG3 GLU A 31 14.018 11.496 3.394 1.00 23.12 H new ATOM 425 N ASP A 32 12.328 7.495 3.643 1.00 62.34 N ATOM 426 CA ASP A 32 11.315 6.576 3.154 1.00 54.32 C ATOM 427 C ASP A 32 11.119 6.792 1.652 1.00 62.42 C ATOM 428 O ASP A 32 10.699 7.865 1.224 1.00 12.10 O ATOM 429 CB ASP A 32 9.971 6.820 3.844 1.00 2.53 C ATOM 430 CG ASP A 32 9.651 8.289 4.134 1.00 31.14 C ATOM 431 OD1 ASP A 32 10.299 8.929 4.977 1.00 73.13 O ATOM 432 OD2 ASP A 32 8.678 8.781 3.446 1.00 0.24 O ATOM 0 H ASP A 32 12.020 8.107 4.399 1.00 62.34 H new ATOM 0 HA ASP A 32 11.651 5.561 3.365 1.00 54.32 H new ATOM 0 HB2 ASP A 32 9.179 6.407 3.220 1.00 2.53 H new ATOM 0 HB3 ASP A 32 9.956 6.268 4.784 1.00 2.53 H new ATOM 437 N MET A 33 11.435 5.752 0.892 1.00 4.21 N ATOM 438 CA MET A 33 11.300 5.814 -0.554 1.00 5.24 C ATOM 439 C MET A 33 9.900 6.281 -0.954 1.00 52.42 C ATOM 440 O MET A 33 8.916 5.932 -0.305 1.00 13.04 O ATOM 441 CB MET A 33 11.568 4.431 -1.150 1.00 75.11 C ATOM 442 CG MET A 33 12.330 4.542 -2.472 1.00 32.21 C ATOM 443 SD MET A 33 13.853 3.615 -2.379 1.00 33.32 S ATOM 444 CE MET A 33 13.454 2.255 -3.463 1.00 62.44 C ATOM 0 H MET A 33 11.784 4.863 1.250 1.00 4.21 H new ATOM 0 HA MET A 33 12.025 6.532 -0.938 1.00 5.24 H new ATOM 0 HB2 MET A 33 12.143 3.832 -0.444 1.00 75.11 H new ATOM 0 HB3 MET A 33 10.623 3.912 -1.313 1.00 75.11 H new ATOM 0 HG2 MET A 33 11.714 4.165 -3.289 1.00 32.21 H new ATOM 0 HG3 MET A 33 12.544 5.588 -2.691 1.00 32.21 H new ATOM 0 HE1 MET A 33 14.275 1.538 -3.464 1.00 62.44 H new ATOM 0 HE2 MET A 33 12.545 1.765 -3.113 1.00 62.44 H new ATOM 0 HE3 MET A 33 13.298 2.630 -4.475 1.00 62.44 H new ATOM 454 N VAL A 34 9.855 7.064 -2.022 1.00 13.42 N ATOM 455 CA VAL A 34 8.591 7.584 -2.517 1.00 23.05 C ATOM 456 C VAL A 34 8.036 6.634 -3.579 1.00 75.23 C ATOM 457 O VAL A 34 8.773 5.822 -4.137 1.00 60.03 O ATOM 458 CB VAL A 34 8.778 9.013 -3.031 1.00 14.12 C ATOM 459 CG1 VAL A 34 9.797 9.773 -2.180 1.00 32.04 C ATOM 460 CG2 VAL A 34 9.183 9.016 -4.505 1.00 52.53 C ATOM 0 H VAL A 34 10.674 7.351 -2.559 1.00 13.42 H new ATOM 0 HA VAL A 34 7.858 7.637 -1.712 1.00 23.05 H new ATOM 0 HB VAL A 34 7.821 9.528 -2.946 1.00 14.12 H new ATOM 0 HG11 VAL A 34 9.911 10.786 -2.567 1.00 32.04 H new ATOM 0 HG12 VAL A 34 9.449 9.816 -1.148 1.00 32.04 H new ATOM 0 HG13 VAL A 34 10.758 9.260 -2.218 1.00 32.04 H new ATOM 0 HG21 VAL A 34 9.309 10.044 -4.845 1.00 52.53 H new ATOM 0 HG22 VAL A 34 10.122 8.476 -4.625 1.00 52.53 H new ATOM 0 HG23 VAL A 34 8.407 8.531 -5.097 1.00 52.53 H new ATOM 470 N LYS A 35 6.741 6.767 -3.829 1.00 20.03 N ATOM 471 CA LYS A 35 6.079 5.931 -4.815 1.00 24.32 C ATOM 472 C LYS A 35 6.046 6.662 -6.158 1.00 14.41 C ATOM 473 O LYS A 35 6.061 7.892 -6.200 1.00 23.42 O ATOM 474 CB LYS A 35 4.699 5.502 -4.314 1.00 11.21 C ATOM 475 CG LYS A 35 4.787 4.209 -3.501 1.00 41.11 C ATOM 476 CD LYS A 35 3.833 3.147 -4.053 1.00 13.41 C ATOM 477 CE LYS A 35 3.323 2.234 -2.937 1.00 21.03 C ATOM 478 NZ LYS A 35 2.044 1.601 -3.329 1.00 23.33 N ATOM 0 H LYS A 35 6.133 7.442 -3.365 1.00 20.03 H new ATOM 0 HA LYS A 35 6.638 5.008 -4.968 1.00 24.32 H new ATOM 0 HB2 LYS A 35 4.269 6.293 -3.700 1.00 11.21 H new ATOM 0 HB3 LYS A 35 4.029 5.358 -5.162 1.00 11.21 H new ATOM 0 HG2 LYS A 35 5.809 3.831 -3.522 1.00 41.11 H new ATOM 0 HG3 LYS A 35 4.545 4.414 -2.458 1.00 41.11 H new ATOM 0 HD2 LYS A 35 2.990 3.631 -4.545 1.00 13.41 H new ATOM 0 HD3 LYS A 35 4.344 2.552 -4.809 1.00 13.41 H new ATOM 0 HE2 LYS A 35 4.065 1.465 -2.721 1.00 21.03 H new ATOM 0 HE3 LYS A 35 3.185 2.810 -2.022 1.00 21.03 H new ATOM 0 HZ1 LYS A 35 1.336 1.757 -2.583 1.00 23.33 H new ATOM 0 HZ2 LYS A 35 1.707 2.021 -4.219 1.00 23.33 H new ATOM 0 HZ3 LYS A 35 2.188 0.579 -3.461 1.00 23.33 H new ATOM 491 N GLN A 36 6.001 5.876 -7.223 1.00 30.32 N ATOM 492 CA GLN A 36 5.966 6.434 -8.564 1.00 74.24 C ATOM 493 C GLN A 36 4.658 6.054 -9.263 1.00 13.00 C ATOM 494 O GLN A 36 3.575 6.363 -8.771 1.00 13.34 O ATOM 495 CB GLN A 36 7.176 5.976 -9.380 1.00 72.14 C ATOM 496 CG GLN A 36 8.478 6.219 -8.614 1.00 33.12 C ATOM 497 CD GLN A 36 8.866 7.699 -8.648 1.00 61.14 C ATOM 498 OE1 GLN A 36 9.541 8.169 -9.548 1.00 43.22 O ATOM 499 NE2 GLN A 36 8.403 8.404 -7.620 1.00 33.01 N ATOM 0 H GLN A 36 5.988 4.857 -7.185 1.00 30.32 H new ATOM 0 HA GLN A 36 6.012 7.520 -8.486 1.00 74.24 H new ATOM 0 HB2 GLN A 36 7.081 4.916 -9.615 1.00 72.14 H new ATOM 0 HB3 GLN A 36 7.203 6.512 -10.329 1.00 72.14 H new ATOM 0 HG2 GLN A 36 8.362 5.893 -7.580 1.00 33.12 H new ATOM 0 HG3 GLN A 36 9.278 5.620 -9.049 1.00 33.12 H new ATOM 0 HE21 GLN A 36 7.843 7.948 -6.900 1.00 33.01 H new ATOM 0 HE22 GLN A 36 8.608 9.401 -7.552 1.00 33.01 H new ATOM 509 N ALA B 1 23.901 -3.272 -4.040 1.00 74.40 N ATOM 510 CA ALA B 1 22.861 -3.985 -4.763 1.00 4.41 C ATOM 511 C ALA B 1 23.110 -3.852 -6.267 1.00 31.14 C ATOM 512 O ALA B 1 23.800 -2.934 -6.707 1.00 52.44 O ATOM 513 CB ALA B 1 21.490 -3.445 -4.349 1.00 44.22 C ATOM 0 H1 ALA B 1 23.466 -2.657 -3.323 1.00 74.40 H new ATOM 0 H2 ALA B 1 24.530 -3.956 -3.573 1.00 74.40 H new ATOM 0 H3 ALA B 1 24.452 -2.693 -4.705 1.00 74.40 H new ATOM 0 HA ALA B 1 22.881 -5.047 -4.518 1.00 4.41 H new ATOM 0 HB1 ALA B 1 20.710 -3.979 -4.891 1.00 44.22 H new ATOM 0 HB2 ALA B 1 21.351 -3.588 -3.277 1.00 44.22 H new ATOM 0 HB3 ALA B 1 21.432 -2.382 -4.583 1.00 44.22 H new ATOM 519 N ASN B 2 22.535 -4.784 -7.014 1.00 24.13 N ATOM 520 CA ASN B 2 22.686 -4.783 -8.459 1.00 24.13 C ATOM 521 C ASN B 2 21.305 -4.850 -9.112 1.00 51.20 C ATOM 522 O ASN B 2 20.391 -5.475 -8.576 1.00 74.53 O ATOM 523 CB ASN B 2 23.491 -5.996 -8.929 1.00 61.03 C ATOM 524 CG ASN B 2 24.988 -5.680 -8.965 1.00 24.41 C ATOM 525 OD1 ASN B 2 25.444 -4.781 -9.653 1.00 32.52 O ATOM 526 ND2 ASN B 2 25.726 -6.469 -8.188 1.00 30.21 N ATOM 0 H ASN B 2 21.964 -5.545 -6.645 1.00 24.13 H new ATOM 0 HA ASN B 2 23.210 -3.870 -8.743 1.00 24.13 H new ATOM 0 HB2 ASN B 2 23.309 -6.838 -8.261 1.00 61.03 H new ATOM 0 HB3 ASN B 2 23.155 -6.298 -9.921 1.00 61.03 H new ATOM 0 HD21 ASN B 2 26.737 -6.340 -8.143 1.00 30.21 H new ATOM 0 HD22 ASN B 2 25.281 -7.203 -7.637 1.00 30.21 H new ATOM 533 N GLU B 3 21.195 -4.197 -10.260 1.00 33.15 N ATOM 534 CA GLU B 3 19.940 -4.175 -10.991 1.00 62.11 C ATOM 535 C GLU B 3 19.415 -5.599 -11.186 1.00 33.24 C ATOM 536 O GLU B 3 20.185 -6.557 -11.166 1.00 43.32 O ATOM 537 CB GLU B 3 20.101 -3.461 -12.335 1.00 23.33 C ATOM 538 CG GLU B 3 20.108 -1.943 -12.151 1.00 51.12 C ATOM 539 CD GLU B 3 20.218 -1.228 -13.500 1.00 70.23 C ATOM 540 OE1 GLU B 3 21.111 -1.547 -14.299 1.00 15.11 O ATOM 541 OE2 GLU B 3 19.333 -0.312 -13.706 1.00 4.12 O ATOM 0 H GLU B 3 21.955 -3.679 -10.702 1.00 33.15 H new ATOM 0 HA GLU B 3 19.210 -3.616 -10.405 1.00 62.11 H new ATOM 0 HB2 GLU B 3 21.029 -3.778 -12.810 1.00 23.33 H new ATOM 0 HB3 GLU B 3 19.288 -3.746 -13.002 1.00 23.33 H new ATOM 0 HG2 GLU B 3 19.196 -1.630 -11.643 1.00 51.12 H new ATOM 0 HG3 GLU B 3 20.943 -1.654 -11.513 1.00 51.12 H new ATOM 548 N GLY B 4 18.106 -5.692 -11.370 1.00 15.43 N ATOM 549 CA GLY B 4 17.467 -6.982 -11.567 1.00 70.24 C ATOM 550 C GLY B 4 17.639 -7.874 -10.336 1.00 3.21 C ATOM 551 O GLY B 4 17.802 -9.086 -10.461 1.00 5.14 O ATOM 0 H GLY B 4 17.470 -4.894 -11.387 1.00 15.43 H new ATOM 0 HA2 GLY B 4 16.406 -6.839 -11.771 1.00 70.24 H new ATOM 0 HA3 GLY B 4 17.896 -7.474 -12.440 1.00 70.24 H new ATOM 555 N ASP B 5 17.596 -7.238 -9.174 1.00 51.35 N ATOM 556 CA ASP B 5 17.745 -7.958 -7.921 1.00 43.14 C ATOM 557 C ASP B 5 16.396 -8.003 -7.200 1.00 61.22 C ATOM 558 O ASP B 5 15.410 -7.452 -7.687 1.00 72.21 O ATOM 559 CB ASP B 5 18.749 -7.261 -7.000 1.00 60.12 C ATOM 560 CG ASP B 5 20.170 -7.825 -7.049 1.00 51.02 C ATOM 561 OD1 ASP B 5 20.699 -8.132 -8.129 1.00 5.24 O ATOM 562 OD2 ASP B 5 20.748 -7.947 -5.902 1.00 73.23 O ATOM 0 H ASP B 5 17.460 -6.232 -9.074 1.00 51.35 H new ATOM 0 HA ASP B 5 18.102 -8.962 -8.150 1.00 43.14 H new ATOM 0 HB2 ASP B 5 18.785 -6.203 -7.261 1.00 60.12 H new ATOM 0 HB3 ASP B 5 18.384 -7.325 -5.975 1.00 60.12 H new ATOM 567 N VAL B 6 16.395 -8.666 -6.053 1.00 65.11 N ATOM 568 CA VAL B 6 15.184 -8.790 -5.261 1.00 12.22 C ATOM 569 C VAL B 6 15.523 -8.582 -3.783 1.00 33.40 C ATOM 570 O VAL B 6 16.527 -9.098 -3.294 1.00 50.42 O ATOM 571 CB VAL B 6 14.514 -10.137 -5.538 1.00 30.24 C ATOM 572 CG1 VAL B 6 13.587 -10.535 -4.387 1.00 23.40 C ATOM 573 CG2 VAL B 6 13.757 -10.111 -6.867 1.00 64.31 C ATOM 0 H VAL B 6 17.214 -9.123 -5.653 1.00 65.11 H new ATOM 0 HA VAL B 6 14.464 -8.021 -5.540 1.00 12.22 H new ATOM 0 HB VAL B 6 15.298 -10.891 -5.614 1.00 30.24 H new ATOM 0 HG11 VAL B 6 13.123 -11.496 -4.609 1.00 23.40 H new ATOM 0 HG12 VAL B 6 14.164 -10.615 -3.466 1.00 23.40 H new ATOM 0 HG13 VAL B 6 12.812 -9.778 -4.265 1.00 23.40 H new ATOM 0 HG21 VAL B 6 13.290 -11.081 -7.039 1.00 64.31 H new ATOM 0 HG22 VAL B 6 12.988 -9.339 -6.833 1.00 64.31 H new ATOM 0 HG23 VAL B 6 14.453 -9.894 -7.678 1.00 64.31 H new ATOM 583 N TYR B 7 14.665 -7.827 -3.113 1.00 4.20 N ATOM 584 CA TYR B 7 14.861 -7.545 -1.701 1.00 12.31 C ATOM 585 C TYR B 7 13.620 -7.923 -0.890 1.00 33.42 C ATOM 586 O TYR B 7 12.525 -7.429 -1.155 1.00 21.41 O ATOM 587 CB TYR B 7 15.081 -6.034 -1.599 1.00 72.32 C ATOM 588 CG TYR B 7 16.551 -5.615 -1.658 1.00 55.04 C ATOM 589 CD1 TYR B 7 17.351 -5.748 -0.542 1.00 65.12 C ATOM 590 CD2 TYR B 7 17.075 -5.103 -2.828 1.00 21.15 C ATOM 591 CE1 TYR B 7 18.735 -5.353 -0.598 1.00 4.51 C ATOM 592 CE2 TYR B 7 18.459 -4.708 -2.883 1.00 40.53 C ATOM 593 CZ TYR B 7 19.221 -4.852 -1.766 1.00 23.52 C ATOM 594 OH TYR B 7 20.527 -4.479 -1.818 1.00 64.22 O ATOM 0 H TYR B 7 13.833 -7.402 -3.522 1.00 4.20 H new ATOM 0 HA TYR B 7 15.701 -8.117 -1.308 1.00 12.31 H new ATOM 0 HB2 TYR B 7 14.541 -5.543 -2.408 1.00 72.32 H new ATOM 0 HB3 TYR B 7 14.649 -5.676 -0.664 1.00 72.32 H new ATOM 0 HD1 TYR B 7 16.940 -6.148 0.373 1.00 65.12 H new ATOM 0 HD2 TYR B 7 16.448 -4.999 -3.701 1.00 21.15 H new ATOM 0 HE1 TYR B 7 19.373 -5.452 0.268 1.00 4.51 H new ATOM 0 HE2 TYR B 7 18.882 -4.306 -3.792 1.00 40.53 H new ATOM 0 HH TYR B 7 21.060 -5.205 -2.204 1.00 64.22 H new ATOM 604 N LYS B 8 13.832 -8.797 0.083 1.00 3.13 N ATOM 605 CA LYS B 8 12.745 -9.248 0.936 1.00 50.10 C ATOM 606 C LYS B 8 13.016 -8.810 2.377 1.00 45.34 C ATOM 607 O LYS B 8 14.123 -8.986 2.885 1.00 61.05 O ATOM 608 CB LYS B 8 12.532 -10.754 0.780 1.00 34.43 C ATOM 609 CG LYS B 8 11.834 -11.339 2.011 1.00 2.30 C ATOM 610 CD LYS B 8 10.705 -12.287 1.602 1.00 73.03 C ATOM 611 CE LYS B 8 10.513 -13.393 2.642 1.00 4.53 C ATOM 612 NZ LYS B 8 11.267 -14.606 2.254 1.00 14.01 N ATOM 0 H LYS B 8 14.741 -9.205 0.300 1.00 3.13 H new ATOM 0 HA LYS B 8 11.806 -8.784 0.634 1.00 50.10 H new ATOM 0 HB2 LYS B 8 11.933 -10.950 -0.110 1.00 34.43 H new ATOM 0 HB3 LYS B 8 13.493 -11.248 0.633 1.00 34.43 H new ATOM 0 HG2 LYS B 8 12.559 -11.874 2.624 1.00 2.30 H new ATOM 0 HG3 LYS B 8 11.432 -10.532 2.624 1.00 2.30 H new ATOM 0 HD2 LYS B 8 9.778 -11.726 1.488 1.00 73.03 H new ATOM 0 HD3 LYS B 8 10.931 -12.730 0.632 1.00 73.03 H new ATOM 0 HE2 LYS B 8 10.850 -13.045 3.618 1.00 4.53 H new ATOM 0 HE3 LYS B 8 9.454 -13.631 2.737 1.00 4.53 H new ATOM 0 HZ1 LYS B 8 11.126 -15.347 2.970 1.00 14.01 H new ATOM 0 HZ2 LYS B 8 10.926 -14.947 1.332 1.00 14.01 H new ATOM 0 HZ3 LYS B 8 12.280 -14.379 2.186 1.00 14.01 H new ATOM 625 N CYS B 9 11.989 -8.247 2.994 1.00 35.44 N ATOM 626 CA CYS B 9 12.102 -7.784 4.367 1.00 45.43 C ATOM 627 C CYS B 9 12.079 -9.003 5.290 1.00 34.12 C ATOM 628 O CYS B 9 11.517 -10.041 4.940 1.00 45.44 O ATOM 629 CB CYS B 9 11.002 -6.780 4.718 1.00 72.35 C ATOM 630 SG CYS B 9 11.079 -6.121 6.425 1.00 23.32 S ATOM 0 H CYS B 9 11.074 -8.100 2.569 1.00 35.44 H new ATOM 0 HA CYS B 9 13.044 -7.251 4.497 1.00 45.43 H new ATOM 0 HB2 CYS B 9 11.055 -5.945 4.019 1.00 72.35 H new ATOM 0 HB3 CYS B 9 10.033 -7.258 4.571 1.00 72.35 H new ATOM 0 HG CYS B 9 11.977 -5.183 6.488 1.00 23.32 H new ATOM 635 N GLU B 10 12.695 -8.839 6.451 1.00 43.23 N ATOM 636 CA GLU B 10 12.753 -9.913 7.427 1.00 55.32 C ATOM 637 C GLU B 10 11.827 -9.608 8.606 1.00 20.34 C ATOM 638 O GLU B 10 12.122 -9.977 9.743 1.00 71.14 O ATOM 639 CB GLU B 10 14.188 -10.147 7.902 1.00 12.24 C ATOM 640 CG GLU B 10 14.991 -10.927 6.860 1.00 30.33 C ATOM 641 CD GLU B 10 15.206 -12.375 7.306 1.00 51.13 C ATOM 642 OE1 GLU B 10 16.070 -12.532 8.250 1.00 34.34 O ATOM 643 OE2 GLU B 10 14.571 -13.292 6.763 1.00 43.33 O ATOM 0 H GLU B 10 13.159 -7.977 6.738 1.00 43.23 H new ATOM 0 HA GLU B 10 12.411 -10.831 6.949 1.00 55.32 H new ATOM 0 HB2 GLU B 10 14.671 -9.189 8.096 1.00 12.24 H new ATOM 0 HB3 GLU B 10 14.178 -10.696 8.844 1.00 12.24 H new ATOM 0 HG2 GLU B 10 14.467 -10.911 5.905 1.00 30.33 H new ATOM 0 HG3 GLU B 10 15.955 -10.444 6.702 1.00 30.33 H new ATOM 650 N LEU B 11 10.727 -8.939 8.297 1.00 53.21 N ATOM 651 CA LEU B 11 9.756 -8.580 9.317 1.00 72.22 C ATOM 652 C LEU B 11 8.344 -8.754 8.755 1.00 2.44 C ATOM 653 O LEU B 11 7.624 -9.670 9.148 1.00 12.42 O ATOM 654 CB LEU B 11 10.036 -7.174 9.853 1.00 4.21 C ATOM 655 CG LEU B 11 10.711 -7.102 11.224 1.00 15.44 C ATOM 656 CD1 LEU B 11 12.032 -6.336 11.145 1.00 24.43 C ATOM 657 CD2 LEU B 11 9.764 -6.506 12.269 1.00 42.40 C ATOM 0 H LEU B 11 10.486 -8.635 7.354 1.00 53.21 H new ATOM 0 HA LEU B 11 9.842 -9.246 10.176 1.00 72.22 H new ATOM 0 HB2 LEU B 11 10.664 -6.650 9.133 1.00 4.21 H new ATOM 0 HB3 LEU B 11 9.092 -6.632 9.906 1.00 4.21 H new ATOM 0 HG LEU B 11 10.947 -8.117 11.543 1.00 15.44 H new ATOM 0 HD11 LEU B 11 12.491 -6.300 12.133 1.00 24.43 H new ATOM 0 HD12 LEU B 11 12.704 -6.840 10.451 1.00 24.43 H new ATOM 0 HD13 LEU B 11 11.844 -5.321 10.795 1.00 24.43 H new ATOM 0 HD21 LEU B 11 10.267 -6.466 13.235 1.00 42.40 H new ATOM 0 HD22 LEU B 11 9.476 -5.499 11.967 1.00 42.40 H new ATOM 0 HD23 LEU B 11 8.873 -7.129 12.350 1.00 42.40 H new ATOM 669 N CYS B 12 7.990 -7.860 7.844 1.00 53.33 N ATOM 670 CA CYS B 12 6.677 -7.902 7.224 1.00 33.31 C ATOM 671 C CYS B 12 6.690 -8.987 6.145 1.00 61.20 C ATOM 672 O CYS B 12 5.804 -9.841 6.108 1.00 45.22 O ATOM 673 CB CYS B 12 6.274 -6.539 6.657 1.00 64.33 C ATOM 674 SG CYS B 12 7.483 -5.803 5.497 1.00 41.01 S ATOM 0 H CYS B 12 8.590 -7.102 7.520 1.00 53.33 H new ATOM 0 HA CYS B 12 5.926 -8.146 7.975 1.00 33.31 H new ATOM 0 HB2 CYS B 12 5.317 -6.643 6.145 1.00 64.33 H new ATOM 0 HB3 CYS B 12 6.119 -5.848 7.486 1.00 64.33 H new ATOM 0 HG CYS B 12 8.687 -5.988 5.950 1.00 41.01 H new ATOM 679 N GLY B 13 7.704 -8.920 5.296 1.00 71.34 N ATOM 680 CA GLY B 13 7.844 -9.886 4.219 1.00 10.01 C ATOM 681 C GLY B 13 7.601 -9.230 2.858 1.00 61.33 C ATOM 682 O GLY B 13 7.084 -9.867 1.941 1.00 5.00 O ATOM 0 H GLY B 13 8.437 -8.212 5.332 1.00 71.34 H new ATOM 0 HA2 GLY B 13 8.843 -10.321 4.244 1.00 10.01 H new ATOM 0 HA3 GLY B 13 7.137 -10.703 4.364 1.00 10.01 H new ATOM 686 N GLN B 14 7.987 -7.967 2.769 1.00 0.54 N ATOM 687 CA GLN B 14 7.818 -7.217 1.536 1.00 0.30 C ATOM 688 C GLN B 14 8.950 -7.541 0.559 1.00 31.40 C ATOM 689 O GLN B 14 10.125 -7.412 0.900 1.00 23.12 O ATOM 690 CB GLN B 14 7.747 -5.714 1.813 1.00 55.03 C ATOM 691 CG GLN B 14 7.679 -4.918 0.507 1.00 31.45 C ATOM 692 CD GLN B 14 6.823 -3.662 0.675 1.00 41.52 C ATOM 693 OE1 GLN B 14 5.863 -3.432 -0.044 1.00 45.22 O ATOM 694 NE2 GLN B 14 7.222 -2.863 1.661 1.00 74.45 N ATOM 0 H GLN B 14 8.417 -7.443 3.531 1.00 0.54 H new ATOM 0 HA GLN B 14 6.874 -7.514 1.080 1.00 0.30 H new ATOM 0 HB2 GLN B 14 6.871 -5.494 2.423 1.00 55.03 H new ATOM 0 HB3 GLN B 14 8.621 -5.405 2.387 1.00 55.03 H new ATOM 0 HG2 GLN B 14 8.685 -4.638 0.195 1.00 31.45 H new ATOM 0 HG3 GLN B 14 7.263 -5.543 -0.283 1.00 31.45 H new ATOM 0 HE21 GLN B 14 8.034 -3.115 2.225 1.00 74.45 H new ATOM 0 HE22 GLN B 14 6.716 -1.998 1.853 1.00 74.45 H new ATOM 703 N VAL B 15 8.557 -7.956 -0.636 1.00 52.34 N ATOM 704 CA VAL B 15 9.524 -8.299 -1.664 1.00 63.45 C ATOM 705 C VAL B 15 9.417 -7.296 -2.815 1.00 33.32 C ATOM 706 O VAL B 15 8.340 -7.108 -3.380 1.00 42.24 O ATOM 707 CB VAL B 15 9.319 -9.747 -2.113 1.00 3.12 C ATOM 708 CG1 VAL B 15 10.593 -10.311 -2.746 1.00 72.44 C ATOM 709 CG2 VAL B 15 8.853 -10.622 -0.947 1.00 40.31 C ATOM 0 H VAL B 15 7.582 -8.062 -0.915 1.00 52.34 H new ATOM 0 HA VAL B 15 10.538 -8.235 -1.270 1.00 63.45 H new ATOM 0 HB VAL B 15 8.536 -9.754 -2.872 1.00 3.12 H new ATOM 0 HG11 VAL B 15 10.420 -11.341 -3.056 1.00 72.44 H new ATOM 0 HG12 VAL B 15 10.864 -9.711 -3.615 1.00 72.44 H new ATOM 0 HG13 VAL B 15 11.404 -10.283 -2.018 1.00 72.44 H new ATOM 0 HG21 VAL B 15 8.715 -11.646 -1.293 1.00 40.31 H new ATOM 0 HG22 VAL B 15 9.603 -10.604 -0.156 1.00 40.31 H new ATOM 0 HG23 VAL B 15 7.909 -10.239 -0.560 1.00 40.31 H new ATOM 719 N VAL B 16 10.546 -6.680 -3.129 1.00 4.13 N ATOM 720 CA VAL B 16 10.593 -5.701 -4.201 1.00 61.01 C ATOM 721 C VAL B 16 11.799 -5.989 -5.096 1.00 63.24 C ATOM 722 O VAL B 16 12.892 -6.261 -4.603 1.00 5.03 O ATOM 723 CB VAL B 16 10.604 -4.286 -3.619 1.00 2.11 C ATOM 724 CG1 VAL B 16 9.630 -4.168 -2.445 1.00 42.20 C ATOM 725 CG2 VAL B 16 12.018 -3.877 -3.201 1.00 31.13 C ATOM 0 H VAL B 16 11.437 -6.840 -2.659 1.00 4.13 H new ATOM 0 HA VAL B 16 9.701 -5.774 -4.824 1.00 61.01 H new ATOM 0 HB VAL B 16 10.273 -3.600 -4.399 1.00 2.11 H new ATOM 0 HG11 VAL B 16 9.658 -3.152 -2.050 1.00 42.20 H new ATOM 0 HG12 VAL B 16 8.620 -4.398 -2.785 1.00 42.20 H new ATOM 0 HG13 VAL B 16 9.917 -4.870 -1.662 1.00 42.20 H new ATOM 0 HG21 VAL B 16 11.998 -2.867 -2.791 1.00 31.13 H new ATOM 0 HG22 VAL B 16 12.388 -4.569 -2.445 1.00 31.13 H new ATOM 0 HG23 VAL B 16 12.676 -3.903 -4.070 1.00 31.13 H new ATOM 735 N LYS B 17 11.561 -5.919 -6.398 1.00 55.00 N ATOM 736 CA LYS B 17 12.614 -6.169 -7.367 1.00 1.51 C ATOM 737 C LYS B 17 13.287 -4.845 -7.734 1.00 22.23 C ATOM 738 O LYS B 17 12.631 -3.922 -8.214 1.00 33.20 O ATOM 739 CB LYS B 17 12.063 -6.934 -8.572 1.00 52.12 C ATOM 740 CG LYS B 17 13.086 -6.976 -9.709 1.00 13.32 C ATOM 741 CD LYS B 17 12.762 -5.929 -10.777 1.00 2.22 C ATOM 742 CE LYS B 17 12.983 -6.492 -12.182 1.00 32.12 C ATOM 743 NZ LYS B 17 14.361 -6.211 -12.644 1.00 34.42 N ATOM 0 H LYS B 17 10.653 -5.692 -6.804 1.00 55.00 H new ATOM 0 HA LYS B 17 13.384 -6.810 -6.937 1.00 1.51 H new ATOM 0 HB2 LYS B 17 11.803 -7.950 -8.274 1.00 52.12 H new ATOM 0 HB3 LYS B 17 11.146 -6.459 -8.920 1.00 52.12 H new ATOM 0 HG2 LYS B 17 14.085 -6.798 -9.311 1.00 13.32 H new ATOM 0 HG3 LYS B 17 13.095 -7.969 -10.159 1.00 13.32 H new ATOM 0 HD2 LYS B 17 11.727 -5.604 -10.670 1.00 2.22 H new ATOM 0 HD3 LYS B 17 13.389 -5.049 -10.631 1.00 2.22 H new ATOM 0 HE2 LYS B 17 12.806 -7.568 -12.181 1.00 32.12 H new ATOM 0 HE3 LYS B 17 12.265 -6.052 -12.873 1.00 32.12 H new ATOM 0 HZ1 LYS B 17 14.326 -5.638 -13.511 1.00 34.42 H new ATOM 0 HZ2 LYS B 17 14.875 -5.690 -11.905 1.00 34.42 H new ATOM 0 HZ3 LYS B 17 14.851 -7.107 -12.840 1.00 34.42 H new ATOM 756 N VAL B 18 14.589 -4.795 -7.494 1.00 42.31 N ATOM 757 CA VAL B 18 15.359 -3.599 -7.794 1.00 3.44 C ATOM 758 C VAL B 18 15.508 -3.459 -9.310 1.00 60.35 C ATOM 759 O VAL B 18 16.045 -4.349 -9.969 1.00 43.03 O ATOM 760 CB VAL B 18 16.703 -3.646 -7.063 1.00 44.42 C ATOM 761 CG1 VAL B 18 17.668 -2.596 -7.622 1.00 35.40 C ATOM 762 CG2 VAL B 18 16.514 -3.468 -5.556 1.00 35.00 C ATOM 0 H VAL B 18 15.130 -5.562 -7.096 1.00 42.31 H new ATOM 0 HA VAL B 18 14.839 -2.710 -7.436 1.00 3.44 H new ATOM 0 HB VAL B 18 17.142 -4.629 -7.232 1.00 44.42 H new ATOM 0 HG11 VAL B 18 18.615 -2.650 -7.086 1.00 35.40 H new ATOM 0 HG12 VAL B 18 17.839 -2.787 -8.681 1.00 35.40 H new ATOM 0 HG13 VAL B 18 17.237 -1.603 -7.497 1.00 35.40 H new ATOM 0 HG21 VAL B 18 17.484 -3.505 -5.061 1.00 35.00 H new ATOM 0 HG22 VAL B 18 16.043 -2.505 -5.360 1.00 35.00 H new ATOM 0 HG23 VAL B 18 15.880 -4.267 -5.172 1.00 35.00 H new ATOM 772 N LEU B 19 15.022 -2.337 -9.819 1.00 61.33 N ATOM 773 CA LEU B 19 15.094 -2.071 -11.246 1.00 53.51 C ATOM 774 C LEU B 19 16.342 -1.235 -11.542 1.00 31.21 C ATOM 775 O LEU B 19 17.127 -1.578 -12.425 1.00 30.11 O ATOM 776 CB LEU B 19 13.795 -1.429 -11.737 1.00 61.13 C ATOM 777 CG LEU B 19 12.510 -2.209 -11.448 1.00 62.02 C ATOM 778 CD1 LEU B 19 11.338 -1.261 -11.191 1.00 43.51 C ATOM 779 CD2 LEU B 19 12.208 -3.202 -12.572 1.00 61.45 C ATOM 0 H LEU B 19 14.577 -1.602 -9.270 1.00 61.33 H new ATOM 0 HA LEU B 19 15.193 -3.003 -11.803 1.00 53.51 H new ATOM 0 HB2 LEU B 19 13.707 -0.442 -11.284 1.00 61.13 H new ATOM 0 HB3 LEU B 19 13.871 -1.280 -12.814 1.00 61.13 H new ATOM 0 HG LEU B 19 12.660 -2.788 -10.537 1.00 62.02 H new ATOM 0 HD11 LEU B 19 10.438 -1.842 -10.988 1.00 43.51 H new ATOM 0 HD12 LEU B 19 11.563 -0.629 -10.332 1.00 43.51 H new ATOM 0 HD13 LEU B 19 11.176 -0.636 -12.069 1.00 43.51 H new ATOM 0 HD21 LEU B 19 11.290 -3.743 -12.342 1.00 61.45 H new ATOM 0 HD22 LEU B 19 12.086 -2.662 -13.511 1.00 61.45 H new ATOM 0 HD23 LEU B 19 13.033 -3.909 -12.664 1.00 61.45 H new ATOM 791 N GLU B 20 16.486 -0.156 -10.787 1.00 21.24 N ATOM 792 CA GLU B 20 17.625 0.729 -10.957 1.00 14.21 C ATOM 793 C GLU B 20 18.353 0.921 -9.625 1.00 35.13 C ATOM 794 O GLU B 20 17.787 1.463 -8.677 1.00 12.32 O ATOM 795 CB GLU B 20 17.191 2.074 -11.543 1.00 41.21 C ATOM 796 CG GLU B 20 18.400 2.970 -11.815 1.00 4.14 C ATOM 797 CD GLU B 20 18.266 3.679 -13.164 1.00 63.21 C ATOM 798 OE1 GLU B 20 18.251 3.018 -14.213 1.00 21.33 O ATOM 799 OE2 GLU B 20 18.174 4.964 -13.098 1.00 52.41 O ATOM 0 H GLU B 20 15.833 0.125 -10.056 1.00 21.24 H new ATOM 0 HA GLU B 20 18.316 0.268 -11.663 1.00 14.21 H new ATOM 0 HB2 GLU B 20 16.640 1.910 -12.469 1.00 41.21 H new ATOM 0 HB3 GLU B 20 16.512 2.574 -10.852 1.00 41.21 H new ATOM 0 HG2 GLU B 20 18.495 3.709 -11.020 1.00 4.14 H new ATOM 0 HG3 GLU B 20 19.311 2.371 -11.804 1.00 4.14 H new ATOM 806 N GLU B 21 19.596 0.464 -9.595 1.00 51.22 N ATOM 807 CA GLU B 21 20.406 0.579 -8.394 1.00 70.35 C ATOM 808 C GLU B 21 20.857 2.028 -8.194 1.00 71.43 C ATOM 809 O GLU B 21 20.729 2.851 -9.098 1.00 12.44 O ATOM 810 CB GLU B 21 21.608 -0.366 -8.452 1.00 40.15 C ATOM 811 CG GLU B 21 22.584 0.054 -9.554 1.00 34.21 C ATOM 812 CD GLU B 21 23.896 -0.726 -9.451 1.00 72.32 C ATOM 813 OE1 GLU B 21 23.939 -1.785 -8.807 1.00 54.22 O ATOM 814 OE2 GLU B 21 24.895 -0.196 -10.071 1.00 64.24 O ATOM 0 H GLU B 21 20.062 0.014 -10.383 1.00 51.22 H new ATOM 0 HA GLU B 21 19.796 0.288 -7.539 1.00 70.35 H new ATOM 0 HB2 GLU B 21 22.120 -0.368 -7.490 1.00 40.15 H new ATOM 0 HB3 GLU B 21 21.266 -1.385 -8.634 1.00 40.15 H new ATOM 0 HG2 GLU B 21 22.131 -0.117 -10.531 1.00 34.21 H new ATOM 0 HG3 GLU B 21 22.785 1.123 -9.479 1.00 34.21 H new ATOM 821 N GLY B 22 21.374 2.293 -7.004 1.00 23.31 N ATOM 822 CA GLY B 22 21.844 3.628 -6.673 1.00 21.51 C ATOM 823 C GLY B 22 22.452 3.663 -5.269 1.00 54.41 C ATOM 824 O GLY B 22 22.066 4.489 -4.443 1.00 13.21 O ATOM 0 H GLY B 22 21.478 1.607 -6.257 1.00 23.31 H new ATOM 0 HA2 GLY B 22 22.588 3.947 -7.403 1.00 21.51 H new ATOM 0 HA3 GLY B 22 21.016 4.334 -6.732 1.00 21.51 H new ATOM 828 N GLY B 23 23.391 2.757 -5.043 1.00 15.02 N ATOM 829 CA GLY B 23 24.055 2.674 -3.753 1.00 2.31 C ATOM 830 C GLY B 23 23.133 3.152 -2.629 1.00 71.03 C ATOM 831 O GLY B 23 23.295 4.259 -2.117 1.00 21.22 O ATOM 0 H GLY B 23 23.708 2.074 -5.731 1.00 15.02 H new ATOM 0 HA2 GLY B 23 24.362 1.645 -3.564 1.00 2.31 H new ATOM 0 HA3 GLY B 23 24.961 3.280 -3.767 1.00 2.31 H new ATOM 835 N GLY B 24 22.186 2.295 -2.280 1.00 33.24 N ATOM 836 CA GLY B 24 21.238 2.615 -1.226 1.00 11.34 C ATOM 837 C GLY B 24 20.671 1.343 -0.591 1.00 44.34 C ATOM 838 O GLY B 24 20.704 0.275 -1.200 1.00 70.22 O ATOM 0 H GLY B 24 22.054 1.379 -2.708 1.00 33.24 H new ATOM 0 HA2 GLY B 24 21.728 3.219 -0.463 1.00 11.34 H new ATOM 0 HA3 GLY B 24 20.425 3.215 -1.634 1.00 11.34 H new ATOM 842 N THR B 25 20.167 1.501 0.623 1.00 55.03 N ATOM 843 CA THR B 25 19.594 0.378 1.346 1.00 44.51 C ATOM 844 C THR B 25 18.076 0.532 1.455 1.00 61.22 C ATOM 845 O THR B 25 17.543 1.626 1.269 1.00 65.44 O ATOM 846 CB THR B 25 20.294 0.284 2.703 1.00 14.21 C ATOM 847 OG1 THR B 25 20.222 -1.100 3.036 1.00 23.22 O ATOM 848 CG2 THR B 25 19.507 0.976 3.818 1.00 12.24 C ATOM 0 H THR B 25 20.143 2.389 1.125 1.00 55.03 H new ATOM 0 HA THR B 25 19.756 -0.559 0.814 1.00 44.51 H new ATOM 0 HB THR B 25 21.287 0.728 2.630 1.00 14.21 H new ATOM 0 HG1 THR B 25 20.655 -1.251 3.902 1.00 23.22 H new ATOM 0 HG21 THR B 25 20.048 0.879 4.759 1.00 12.24 H new ATOM 0 HG22 THR B 25 19.385 2.032 3.576 1.00 12.24 H new ATOM 0 HG23 THR B 25 18.526 0.510 3.914 1.00 12.24 H new ATOM 856 N LEU B 26 17.420 -0.579 1.757 1.00 64.35 N ATOM 857 CA LEU B 26 15.974 -0.582 1.893 1.00 63.21 C ATOM 858 C LEU B 26 15.602 -0.934 3.335 1.00 14.43 C ATOM 859 O LEU B 26 15.049 -2.001 3.595 1.00 51.25 O ATOM 860 CB LEU B 26 15.340 -1.506 0.852 1.00 70.23 C ATOM 861 CG LEU B 26 15.731 -1.245 -0.604 1.00 50.44 C ATOM 862 CD1 LEU B 26 15.307 -2.408 -1.503 1.00 70.12 C ATOM 863 CD2 LEU B 26 15.167 0.091 -1.092 1.00 40.11 C ATOM 0 H LEU B 26 17.864 -1.484 1.911 1.00 64.35 H new ATOM 0 HA LEU B 26 15.571 0.411 1.692 1.00 63.21 H new ATOM 0 HB2 LEU B 26 15.604 -2.534 1.099 1.00 70.23 H new ATOM 0 HB3 LEU B 26 14.256 -1.426 0.936 1.00 70.23 H new ATOM 0 HG LEU B 26 16.817 -1.176 -0.658 1.00 50.44 H new ATOM 0 HD11 LEU B 26 15.597 -2.197 -2.532 1.00 70.12 H new ATOM 0 HD12 LEU B 26 15.796 -3.323 -1.169 1.00 70.12 H new ATOM 0 HD13 LEU B 26 14.226 -2.534 -1.449 1.00 70.12 H new ATOM 0 HD21 LEU B 26 15.459 0.252 -2.130 1.00 40.11 H new ATOM 0 HD22 LEU B 26 14.080 0.075 -1.020 1.00 40.11 H new ATOM 0 HD23 LEU B 26 15.560 0.899 -0.475 1.00 40.11 H new ATOM 875 N VAL B 27 15.920 -0.015 4.235 1.00 12.40 N ATOM 876 CA VAL B 27 15.626 -0.215 5.644 1.00 45.34 C ATOM 877 C VAL B 27 14.111 -0.285 5.839 1.00 35.42 C ATOM 878 O VAL B 27 13.423 0.733 5.767 1.00 30.40 O ATOM 879 CB VAL B 27 16.286 0.887 6.477 1.00 52.20 C ATOM 880 CG1 VAL B 27 15.911 0.755 7.954 1.00 34.35 C ATOM 881 CG2 VAL B 27 17.804 0.878 6.294 1.00 51.23 C ATOM 0 H VAL B 27 16.378 0.870 4.016 1.00 12.40 H new ATOM 0 HA VAL B 27 16.042 -1.161 5.991 1.00 45.34 H new ATOM 0 HB VAL B 27 15.912 1.847 6.120 1.00 52.20 H new ATOM 0 HG11 VAL B 27 16.393 1.549 8.524 1.00 34.35 H new ATOM 0 HG12 VAL B 27 14.829 0.834 8.063 1.00 34.35 H new ATOM 0 HG13 VAL B 27 16.243 -0.213 8.329 1.00 34.35 H new ATOM 0 HG21 VAL B 27 18.248 1.670 6.897 1.00 51.23 H new ATOM 0 HG22 VAL B 27 18.203 -0.086 6.611 1.00 51.23 H new ATOM 0 HG23 VAL B 27 18.045 1.043 5.244 1.00 51.23 H new ATOM 891 N CYS B 28 13.634 -1.496 6.084 1.00 72.42 N ATOM 892 CA CYS B 28 12.211 -1.714 6.290 1.00 43.45 C ATOM 893 C CYS B 28 12.018 -2.353 7.667 1.00 53.10 C ATOM 894 O CYS B 28 12.734 -3.285 8.028 1.00 54.03 O ATOM 895 CB CYS B 28 11.602 -2.565 5.175 1.00 20.31 C ATOM 896 SG CYS B 28 9.774 -2.518 5.085 1.00 42.43 S ATOM 0 H CYS B 28 14.207 -2.337 6.145 1.00 72.42 H new ATOM 0 HA CYS B 28 11.685 -0.760 6.256 1.00 43.45 H new ATOM 0 HB2 CYS B 28 12.008 -2.231 4.220 1.00 20.31 H new ATOM 0 HB3 CYS B 28 11.919 -3.599 5.312 1.00 20.31 H new ATOM 0 HG CYS B 28 9.368 -3.271 4.106 1.00 42.43 H new ATOM 901 N CYS B 29 11.046 -1.825 8.397 1.00 21.21 N ATOM 902 CA CYS B 29 10.750 -2.332 9.726 1.00 74.20 C ATOM 903 C CYS B 29 11.992 -2.146 10.600 1.00 51.02 C ATOM 904 O CYS B 29 12.206 -2.898 11.550 1.00 52.32 O ATOM 905 CB CYS B 29 10.295 -3.793 9.686 1.00 50.31 C ATOM 906 SG CYS B 29 8.635 -4.060 8.961 1.00 3.24 S ATOM 0 H CYS B 29 10.454 -1.052 8.093 1.00 21.21 H new ATOM 0 HA CYS B 29 9.919 -1.772 10.154 1.00 74.20 H new ATOM 0 HB2 CYS B 29 11.023 -4.370 9.115 1.00 50.31 H new ATOM 0 HB3 CYS B 29 10.300 -4.189 10.702 1.00 50.31 H new ATOM 0 HG CYS B 29 8.652 -5.127 8.219 1.00 3.24 H new ATOM 911 N GLY B 30 12.777 -1.139 10.248 1.00 63.12 N ATOM 912 CA GLY B 30 13.993 -0.843 10.988 1.00 71.33 C ATOM 913 C GLY B 30 15.042 -1.938 10.779 1.00 54.42 C ATOM 914 O GLY B 30 15.884 -2.168 11.644 1.00 33.35 O ATOM 0 H GLY B 30 12.595 -0.517 9.460 1.00 63.12 H new ATOM 0 HA2 GLY B 30 14.395 0.117 10.665 1.00 71.33 H new ATOM 0 HA3 GLY B 30 13.764 -0.752 12.050 1.00 71.33 H new ATOM 918 N GLU B 31 14.957 -2.582 9.624 1.00 53.41 N ATOM 919 CA GLU B 31 15.888 -3.646 9.290 1.00 53.24 C ATOM 920 C GLU B 31 16.207 -3.622 7.794 1.00 75.03 C ATOM 921 O GLU B 31 15.311 -3.766 6.962 1.00 4.15 O ATOM 922 CB GLU B 31 15.337 -5.010 9.712 1.00 55.43 C ATOM 923 CG GLU B 31 16.471 -5.976 10.056 1.00 62.34 C ATOM 924 CD GLU B 31 15.937 -7.208 10.791 1.00 41.42 C ATOM 925 OE1 GLU B 31 15.439 -8.145 10.150 1.00 41.13 O ATOM 926 OE2 GLU B 31 16.055 -7.170 12.074 1.00 4.44 O ATOM 0 H GLU B 31 14.257 -2.387 8.908 1.00 53.41 H new ATOM 0 HA GLU B 31 16.813 -3.479 9.841 1.00 53.24 H new ATOM 0 HB2 GLU B 31 14.682 -4.890 10.575 1.00 55.43 H new ATOM 0 HB3 GLU B 31 14.731 -5.426 8.907 1.00 55.43 H new ATOM 0 HG2 GLU B 31 16.980 -6.285 9.143 1.00 62.34 H new ATOM 0 HG3 GLU B 31 17.210 -5.469 10.677 1.00 62.34 H new ATOM 933 N ASP B 32 17.484 -3.439 7.496 1.00 3.11 N ATOM 934 CA ASP B 32 17.933 -3.393 6.114 1.00 33.55 C ATOM 935 C ASP B 32 17.464 -4.657 5.390 1.00 54.33 C ATOM 936 O ASP B 32 17.902 -5.760 5.711 1.00 23.42 O ATOM 937 CB ASP B 32 19.459 -3.340 6.033 1.00 62.45 C ATOM 938 CG ASP B 32 20.181 -4.561 6.608 1.00 11.13 C ATOM 939 OD1 ASP B 32 20.259 -4.738 7.833 1.00 41.04 O ATOM 940 OD2 ASP B 32 20.684 -5.362 5.730 1.00 40.34 O ATOM 0 H ASP B 32 18.224 -3.321 8.188 1.00 3.11 H new ATOM 0 HA ASP B 32 17.517 -2.498 5.652 1.00 33.55 H new ATOM 0 HB2 ASP B 32 19.748 -3.224 4.989 1.00 62.45 H new ATOM 0 HB3 ASP B 32 19.805 -2.451 6.560 1.00 62.45 H new ATOM 945 N MET B 33 16.579 -4.453 4.426 1.00 52.23 N ATOM 946 CA MET B 33 16.045 -5.562 3.652 1.00 3.02 C ATOM 947 C MET B 33 17.168 -6.476 3.159 1.00 24.25 C ATOM 948 O MET B 33 18.278 -6.017 2.896 1.00 53.41 O ATOM 949 CB MET B 33 15.265 -5.019 2.453 1.00 21.12 C ATOM 950 CG MET B 33 14.072 -5.919 2.123 1.00 62.04 C ATOM 951 SD MET B 33 12.560 -4.973 2.174 1.00 2.34 S ATOM 952 CE MET B 33 12.329 -4.661 0.432 1.00 22.52 C ATOM 0 H MET B 33 16.218 -3.536 4.163 1.00 52.23 H new ATOM 0 HA MET B 33 15.383 -6.144 4.294 1.00 3.02 H new ATOM 0 HB2 MET B 33 14.915 -4.010 2.669 1.00 21.12 H new ATOM 0 HB3 MET B 33 15.924 -4.950 1.587 1.00 21.12 H new ATOM 0 HG2 MET B 33 14.201 -6.360 1.135 1.00 62.04 H new ATOM 0 HG3 MET B 33 14.019 -6.743 2.835 1.00 62.04 H new ATOM 0 HE1 MET B 33 11.299 -4.352 0.251 1.00 22.52 H new ATOM 0 HE2 MET B 33 13.007 -3.870 0.111 1.00 22.52 H new ATOM 0 HE3 MET B 33 12.540 -5.570 -0.131 1.00 22.52 H new ATOM 962 N VAL B 34 16.841 -7.756 3.051 1.00 31.20 N ATOM 963 CA VAL B 34 17.808 -8.740 2.594 1.00 14.22 C ATOM 964 C VAL B 34 17.604 -8.995 1.100 1.00 54.31 C ATOM 965 O VAL B 34 16.547 -8.684 0.553 1.00 14.30 O ATOM 966 CB VAL B 34 17.698 -10.011 3.439 1.00 51.25 C ATOM 967 CG1 VAL B 34 17.384 -9.676 4.898 1.00 43.43 C ATOM 968 CG2 VAL B 34 16.653 -10.966 2.857 1.00 2.13 C ATOM 0 H VAL B 34 15.920 -8.134 3.272 1.00 31.20 H new ATOM 0 HA VAL B 34 18.824 -8.366 2.723 1.00 14.22 H new ATOM 0 HB VAL B 34 18.664 -10.515 3.414 1.00 51.25 H new ATOM 0 HG11 VAL B 34 17.311 -10.598 5.475 1.00 43.43 H new ATOM 0 HG12 VAL B 34 18.179 -9.053 5.307 1.00 43.43 H new ATOM 0 HG13 VAL B 34 16.437 -9.138 4.952 1.00 43.43 H new ATOM 0 HG21 VAL B 34 16.594 -11.862 3.476 1.00 2.13 H new ATOM 0 HG22 VAL B 34 15.681 -10.474 2.838 1.00 2.13 H new ATOM 0 HG23 VAL B 34 16.939 -11.244 1.843 1.00 2.13 H new ATOM 978 N LYS B 35 18.631 -9.557 0.482 1.00 34.21 N ATOM 979 CA LYS B 35 18.578 -9.858 -0.939 1.00 53.41 C ATOM 980 C LYS B 35 18.152 -11.315 -1.132 1.00 3.53 C ATOM 981 O LYS B 35 18.429 -12.163 -0.285 1.00 61.41 O ATOM 982 CB LYS B 35 19.908 -9.511 -1.610 1.00 33.41 C ATOM 983 CG LYS B 35 19.724 -9.301 -3.115 1.00 20.32 C ATOM 984 CD LYS B 35 19.974 -10.599 -3.884 1.00 43.41 C ATOM 985 CE LYS B 35 19.447 -10.497 -5.316 1.00 74.43 C ATOM 986 NZ LYS B 35 18.331 -11.447 -5.526 1.00 13.43 N ATOM 0 H LYS B 35 19.506 -9.812 0.939 1.00 34.21 H new ATOM 0 HA LYS B 35 17.828 -9.239 -1.432 1.00 53.41 H new ATOM 0 HB2 LYS B 35 20.321 -8.608 -1.161 1.00 33.41 H new ATOM 0 HB3 LYS B 35 20.627 -10.311 -1.436 1.00 33.41 H new ATOM 0 HG2 LYS B 35 18.714 -8.944 -3.315 1.00 20.32 H new ATOM 0 HG3 LYS B 35 20.410 -8.529 -3.465 1.00 20.32 H new ATOM 0 HD2 LYS B 35 21.042 -10.816 -3.900 1.00 43.41 H new ATOM 0 HD3 LYS B 35 19.487 -11.429 -3.372 1.00 43.41 H new ATOM 0 HE2 LYS B 35 19.109 -9.480 -5.514 1.00 74.43 H new ATOM 0 HE3 LYS B 35 20.250 -10.709 -6.022 1.00 74.43 H new ATOM 0 HZ1 LYS B 35 17.951 -11.330 -6.487 1.00 13.43 H new ATOM 0 HZ2 LYS B 35 18.677 -12.421 -5.407 1.00 13.43 H new ATOM 0 HZ3 LYS B 35 17.580 -11.259 -4.832 1.00 13.43 H new ATOM 999 N GLN B 36 17.487 -11.560 -2.251 1.00 32.32 N ATOM 1000 CA GLN B 36 17.021 -12.900 -2.566 1.00 74.00 C ATOM 1001 C GLN B 36 17.746 -13.437 -3.802 1.00 22.24 C ATOM 1002 O GLN B 36 18.974 -13.518 -3.819 1.00 52.44 O ATOM 1003 CB GLN B 36 15.505 -12.919 -2.769 1.00 11.10 C ATOM 1004 CG GLN B 36 14.789 -12.198 -1.625 1.00 40.33 C ATOM 1005 CD GLN B 36 14.737 -13.074 -0.372 1.00 1.01 C ATOM 1006 OE1 GLN B 36 13.832 -13.868 -0.175 1.00 44.24 O ATOM 1007 NE2 GLN B 36 15.756 -12.885 0.463 1.00 12.51 N ATOM 0 H GLN B 36 17.260 -10.854 -2.951 1.00 32.32 H new ATOM 0 HA GLN B 36 17.250 -13.551 -1.723 1.00 74.00 H new ATOM 0 HB2 GLN B 36 15.256 -12.442 -3.717 1.00 11.10 H new ATOM 0 HB3 GLN B 36 15.156 -13.950 -2.829 1.00 11.10 H new ATOM 0 HG2 GLN B 36 15.305 -11.265 -1.399 1.00 40.33 H new ATOM 0 HG3 GLN B 36 13.776 -11.936 -1.932 1.00 40.33 H new ATOM 0 HE21 GLN B 36 16.481 -12.204 0.237 1.00 12.51 H new ATOM 0 HE22 GLN B 36 15.812 -13.421 1.329 1.00 12.51 H new