USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=21 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 1 ALA N :NH3+ 170:sc= -0.598 (180deg=-0.188) USER MOD Set 1.2: B 2 ASN : amide:sc= -0.115 K(o=-1.1,f=-3.1) USER MOD Set 1.3: B 7 TYR OH : rot 180:sc= -0.0553 USER MOD Set 1.4: B 35 LYS NZ :NH3+ 155:sc= -0.347 (180deg=0.15) USER MOD Set 2.1: B 9 CYS SG : rot 163:sc= -0.0187 USER MOD Set 2.2: B 12 CYS SG : rot -32:sc= 0.497 USER MOD Set 2.3: B 14 GLN : amide:sc= -0.171 X(o=-4.4,f=-4.9) USER MOD Set 2.4: B 28 CYS SG : rot 102:sc= -3.4! USER MOD Set 2.5: B 29 CYS SG : rot 150:sc= -1.34! USER MOD Set 3.1: A 9 CYS SG : rot 174:sc= -0.527 USER MOD Set 3.2: A 12 CYS SG : rot -40:sc= 0.105 USER MOD Set 3.3: A 28 CYS SG : rot -60:sc= -2.3 USER MOD Set 3.4: A 29 CYS SG : rot 143:sc= -1.42 USER MOD Single : A 7 TYR OH : rot -165:sc= -2.72! USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= -0.129 (180deg=-0.647) USER MOD Single : A 14 GLN : amide:sc= -1.26 K(o=-1.3,f=-4.2!) USER MOD Single : A 17 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.712) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 173:sc= -2.76! (180deg=-2.94!) USER MOD Single : A 35 LYS NZ :NH3+ -107:sc= 0.295 (180deg=-2.58!) USER MOD Single : A 36 GLN : amide:sc= -0.759 X(o=-0.76,f=-0.4) USER MOD Single : B 8 LYS NZ :NH3+ 134:sc= 1.14 (180deg=-0.225) USER MOD Single : B 17 LYS NZ :NH3+ -109:sc= -2.24! (180deg=-6.28!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -141:sc= -4.35 (180deg=-10.9!) USER MOD Single : B 36 GLN : amide:sc= -5.1! C(o=-5.1!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 1.262 -4.363 -4.538 1.00 41.22 N ATOM 26 CA GLU A 3 1.792 -4.884 -5.787 1.00 25.04 C ATOM 27 C GLU A 3 1.542 -3.893 -6.925 1.00 15.13 C ATOM 28 O GLU A 3 0.627 -3.075 -6.850 1.00 13.13 O ATOM 29 CB GLU A 3 1.191 -6.253 -6.110 1.00 23.33 C ATOM 30 CG GLU A 3 1.582 -7.287 -5.051 1.00 23.00 C ATOM 31 CD GLU A 3 0.493 -8.349 -4.894 1.00 74.30 C ATOM 32 OE1 GLU A 3 0.444 -9.309 -5.677 1.00 23.12 O ATOM 33 OE2 GLU A 3 -0.325 -8.151 -3.916 1.00 5.32 O ATOM 0 HA GLU A 3 2.868 -5.014 -5.675 1.00 25.04 H new ATOM 0 HB2 GLU A 3 0.105 -6.174 -6.163 1.00 23.33 H new ATOM 0 HB3 GLU A 3 1.535 -6.583 -7.090 1.00 23.33 H new ATOM 0 HG2 GLU A 3 2.521 -7.763 -5.332 1.00 23.00 H new ATOM 0 HG3 GLU A 3 1.750 -6.789 -4.096 1.00 23.00 H new ATOM 40 N GLY A 4 2.372 -3.998 -7.952 1.00 52.40 N ATOM 41 CA GLY A 4 2.252 -3.120 -9.104 1.00 51.12 C ATOM 42 C GLY A 4 2.575 -1.673 -8.727 1.00 50.41 C ATOM 43 O GLY A 4 1.927 -0.744 -9.207 1.00 2.12 O ATOM 0 H GLY A 4 3.130 -4.678 -8.011 1.00 52.40 H new ATOM 0 HA2 GLY A 4 2.927 -3.454 -9.892 1.00 51.12 H new ATOM 0 HA3 GLY A 4 1.240 -3.178 -9.506 1.00 51.12 H new ATOM 47 N ASP A 5 3.576 -1.528 -7.872 1.00 51.44 N ATOM 48 CA ASP A 5 3.993 -0.209 -7.426 1.00 2.32 C ATOM 49 C ASP A 5 5.505 -0.065 -7.614 1.00 33.24 C ATOM 50 O ASP A 5 6.214 -1.062 -7.742 1.00 3.41 O ATOM 51 CB ASP A 5 3.679 -0.004 -5.942 1.00 62.40 C ATOM 52 CG ASP A 5 2.393 0.773 -5.654 1.00 63.41 C ATOM 53 OD1 ASP A 5 2.392 2.012 -5.612 1.00 2.21 O ATOM 54 OD2 ASP A 5 1.346 0.043 -5.466 1.00 52.41 O ATOM 0 H ASP A 5 4.111 -2.301 -7.476 1.00 51.44 H new ATOM 0 HA ASP A 5 3.452 0.532 -8.015 1.00 2.32 H new ATOM 0 HB2 ASP A 5 3.611 -0.980 -5.462 1.00 62.40 H new ATOM 0 HB3 ASP A 5 4.514 0.521 -5.479 1.00 62.40 H new ATOM 59 N VAL A 6 5.953 1.182 -7.623 1.00 74.21 N ATOM 60 CA VAL A 6 7.366 1.468 -7.793 1.00 61.30 C ATOM 61 C VAL A 6 7.812 2.471 -6.727 1.00 14.32 C ATOM 62 O VAL A 6 7.037 3.339 -6.325 1.00 62.35 O ATOM 63 CB VAL A 6 7.635 1.952 -9.220 1.00 3.04 C ATOM 64 CG1 VAL A 6 8.816 2.925 -9.254 1.00 64.44 C ATOM 65 CG2 VAL A 6 7.868 0.772 -10.165 1.00 14.12 C ATOM 0 H VAL A 6 5.361 2.006 -7.515 1.00 74.21 H new ATOM 0 HA VAL A 6 7.957 0.563 -7.655 1.00 61.30 H new ATOM 0 HB VAL A 6 6.750 2.486 -9.566 1.00 3.04 H new ATOM 0 HG11 VAL A 6 8.987 3.254 -10.279 1.00 64.44 H new ATOM 0 HG12 VAL A 6 8.594 3.789 -8.628 1.00 64.44 H new ATOM 0 HG13 VAL A 6 9.710 2.426 -8.880 1.00 64.44 H new ATOM 0 HG21 VAL A 6 8.057 1.144 -11.172 1.00 14.12 H new ATOM 0 HG22 VAL A 6 8.729 0.197 -9.823 1.00 14.12 H new ATOM 0 HG23 VAL A 6 6.985 0.133 -10.174 1.00 14.12 H new ATOM 75 N TYR A 7 9.056 2.319 -6.300 1.00 0.34 N ATOM 76 CA TYR A 7 9.612 3.201 -5.288 1.00 1.50 C ATOM 77 C TYR A 7 10.978 3.739 -5.720 1.00 13.21 C ATOM 78 O TYR A 7 11.891 2.966 -6.008 1.00 34.24 O ATOM 79 CB TYR A 7 9.790 2.344 -4.032 1.00 54.43 C ATOM 80 CG TYR A 7 8.549 2.287 -3.139 1.00 2.32 C ATOM 81 CD1 TYR A 7 8.273 3.327 -2.274 1.00 51.41 C ATOM 82 CD2 TYR A 7 7.707 1.196 -3.196 1.00 51.34 C ATOM 83 CE1 TYR A 7 7.105 3.274 -1.433 1.00 43.42 C ATOM 84 CE2 TYR A 7 6.540 1.142 -2.354 1.00 74.14 C ATOM 85 CZ TYR A 7 6.296 2.184 -1.515 1.00 31.33 C ATOM 86 OH TYR A 7 5.194 2.133 -0.720 1.00 12.04 O ATOM 0 H TYR A 7 9.695 1.599 -6.636 1.00 0.34 H new ATOM 0 HA TYR A 7 8.956 4.055 -5.122 1.00 1.50 H new ATOM 0 HB2 TYR A 7 10.057 1.330 -4.331 1.00 54.43 H new ATOM 0 HB3 TYR A 7 10.625 2.736 -3.452 1.00 54.43 H new ATOM 0 HD1 TYR A 7 8.933 4.181 -2.228 1.00 51.41 H new ATOM 0 HD2 TYR A 7 7.923 0.382 -3.872 1.00 51.34 H new ATOM 0 HE1 TYR A 7 6.877 4.081 -0.753 1.00 43.42 H new ATOM 0 HE2 TYR A 7 5.873 0.293 -2.388 1.00 74.14 H new ATOM 0 HH TYR A 7 4.846 1.217 -0.702 1.00 12.04 H new ATOM 96 N LYS A 8 11.075 5.060 -5.753 1.00 31.23 N ATOM 97 CA LYS A 8 12.313 5.710 -6.146 1.00 3.32 C ATOM 98 C LYS A 8 12.852 6.526 -4.968 1.00 60.23 C ATOM 99 O LYS A 8 12.119 7.304 -4.360 1.00 74.40 O ATOM 100 CB LYS A 8 12.107 6.532 -7.420 1.00 24.50 C ATOM 101 CG LYS A 8 13.427 7.136 -7.902 1.00 65.51 C ATOM 102 CD LYS A 8 13.510 8.622 -7.553 1.00 42.42 C ATOM 103 CE LYS A 8 13.308 9.491 -8.797 1.00 31.34 C ATOM 104 NZ LYS A 8 14.399 9.265 -9.770 1.00 44.13 N ATOM 0 H LYS A 8 10.316 5.698 -5.514 1.00 31.23 H new ATOM 0 HA LYS A 8 13.071 4.967 -6.394 1.00 3.32 H new ATOM 0 HB2 LYS A 8 11.686 5.899 -8.201 1.00 24.50 H new ATOM 0 HB3 LYS A 8 11.386 7.328 -7.231 1.00 24.50 H new ATOM 0 HG2 LYS A 8 14.262 6.605 -7.446 1.00 65.51 H new ATOM 0 HG3 LYS A 8 13.518 7.007 -8.980 1.00 65.51 H new ATOM 0 HD2 LYS A 8 12.753 8.867 -6.808 1.00 42.42 H new ATOM 0 HD3 LYS A 8 14.480 8.840 -7.106 1.00 42.42 H new ATOM 0 HE2 LYS A 8 12.348 9.259 -9.258 1.00 31.34 H new ATOM 0 HE3 LYS A 8 13.279 10.543 -8.512 1.00 31.34 H new ATOM 0 HZ1 LYS A 8 14.573 10.139 -10.306 1.00 44.13 H new ATOM 0 HZ2 LYS A 8 15.265 8.991 -9.263 1.00 44.13 H new ATOM 0 HZ3 LYS A 8 14.127 8.505 -10.426 1.00 44.13 H new ATOM 117 N CYS A 9 14.129 6.320 -4.683 1.00 1.44 N ATOM 118 CA CYS A 9 14.774 7.027 -3.589 1.00 60.24 C ATOM 119 C CYS A 9 15.050 8.463 -4.042 1.00 23.24 C ATOM 120 O CYS A 9 15.483 8.689 -5.171 1.00 14.35 O ATOM 121 CB CYS A 9 16.051 6.318 -3.132 1.00 33.54 C ATOM 122 SG CYS A 9 16.849 7.050 -1.655 1.00 13.34 S ATOM 0 H CYS A 9 14.734 5.674 -5.190 1.00 1.44 H new ATOM 0 HA CYS A 9 14.114 7.040 -2.722 1.00 60.24 H new ATOM 0 HB2 CYS A 9 15.815 5.275 -2.921 1.00 33.54 H new ATOM 0 HB3 CYS A 9 16.767 6.323 -3.954 1.00 33.54 H new ATOM 0 HG CYS A 9 17.842 6.299 -1.281 1.00 13.34 H new ATOM 127 N GLU A 10 14.790 9.394 -3.136 1.00 31.10 N ATOM 128 CA GLU A 10 15.005 10.802 -3.428 1.00 35.14 C ATOM 129 C GLU A 10 16.388 11.239 -2.943 1.00 2.00 C ATOM 130 O GLU A 10 16.583 12.397 -2.575 1.00 64.21 O ATOM 131 CB GLU A 10 13.906 11.664 -2.804 1.00 5.42 C ATOM 132 CG GLU A 10 12.712 11.802 -3.751 1.00 4.11 C ATOM 133 CD GLU A 10 12.685 13.186 -4.402 1.00 41.23 C ATOM 134 OE1 GLU A 10 13.339 13.281 -5.510 1.00 61.25 O ATOM 135 OE2 GLU A 10 12.066 14.114 -3.860 1.00 70.12 O ATOM 0 H GLU A 10 14.433 9.202 -2.200 1.00 31.10 H new ATOM 0 HA GLU A 10 14.961 10.941 -4.508 1.00 35.14 H new ATOM 0 HB2 GLU A 10 13.580 11.219 -1.864 1.00 5.42 H new ATOM 0 HB3 GLU A 10 14.303 12.651 -2.568 1.00 5.42 H new ATOM 0 HG2 GLU A 10 12.765 11.034 -4.523 1.00 4.11 H new ATOM 0 HG3 GLU A 10 11.786 11.637 -3.200 1.00 4.11 H new ATOM 142 N LEU A 11 17.313 10.290 -2.956 1.00 54.13 N ATOM 143 CA LEU A 11 18.672 10.562 -2.522 1.00 52.43 C ATOM 144 C LEU A 11 19.654 10.017 -3.561 1.00 52.02 C ATOM 145 O LEU A 11 20.377 10.781 -4.198 1.00 40.15 O ATOM 146 CB LEU A 11 18.903 10.018 -1.112 1.00 2.21 C ATOM 147 CG LEU A 11 18.945 11.057 0.011 1.00 41.44 C ATOM 148 CD1 LEU A 11 17.879 10.767 1.067 1.00 32.53 C ATOM 149 CD2 LEU A 11 20.346 11.150 0.619 1.00 60.13 C ATOM 0 H LEU A 11 17.147 9.331 -3.261 1.00 54.13 H new ATOM 0 HA LEU A 11 18.843 11.637 -2.455 1.00 52.43 H new ATOM 0 HB2 LEU A 11 18.113 9.301 -0.887 1.00 2.21 H new ATOM 0 HB3 LEU A 11 19.844 9.468 -1.106 1.00 2.21 H new ATOM 0 HG LEU A 11 18.715 12.033 -0.417 1.00 41.44 H new ATOM 0 HD11 LEU A 11 17.931 11.520 1.853 1.00 32.53 H new ATOM 0 HD12 LEU A 11 16.892 10.793 0.605 1.00 32.53 H new ATOM 0 HD13 LEU A 11 18.052 9.781 1.498 1.00 32.53 H new ATOM 0 HD21 LEU A 11 20.349 11.895 1.414 1.00 60.13 H new ATOM 0 HD22 LEU A 11 20.630 10.181 1.029 1.00 60.13 H new ATOM 0 HD23 LEU A 11 21.059 11.440 -0.153 1.00 60.13 H new ATOM 161 N CYS A 12 19.648 8.699 -3.699 1.00 0.21 N ATOM 162 CA CYS A 12 20.530 8.043 -4.650 1.00 14.31 C ATOM 163 C CYS A 12 19.807 7.960 -5.996 1.00 71.53 C ATOM 164 O CYS A 12 20.381 8.284 -7.034 1.00 4.34 O ATOM 165 CB CYS A 12 20.971 6.665 -4.153 1.00 11.33 C ATOM 166 SG CYS A 12 19.604 5.542 -3.686 1.00 54.33 S ATOM 0 H CYS A 12 19.047 8.068 -3.169 1.00 0.21 H new ATOM 0 HA CYS A 12 21.444 8.625 -4.765 1.00 14.31 H new ATOM 0 HB2 CYS A 12 21.565 6.187 -4.932 1.00 11.33 H new ATOM 0 HB3 CYS A 12 21.624 6.798 -3.290 1.00 11.33 H new ATOM 0 HG CYS A 12 18.685 6.214 -3.059 1.00 54.33 H new ATOM 171 N GLY A 13 18.558 7.521 -5.935 1.00 43.33 N ATOM 172 CA GLY A 13 17.752 7.391 -7.137 1.00 73.13 C ATOM 173 C GLY A 13 17.487 5.919 -7.463 1.00 0.21 C ATOM 174 O GLY A 13 17.348 5.554 -8.629 1.00 1.14 O ATOM 0 H GLY A 13 18.085 7.251 -5.073 1.00 43.33 H new ATOM 0 HA2 GLY A 13 16.805 7.914 -7.002 1.00 73.13 H new ATOM 0 HA3 GLY A 13 18.262 7.867 -7.975 1.00 73.13 H new ATOM 178 N GLN A 14 17.425 5.116 -6.411 1.00 60.43 N ATOM 179 CA GLN A 14 17.180 3.693 -6.570 1.00 73.44 C ATOM 180 C GLN A 14 15.693 3.435 -6.820 1.00 20.44 C ATOM 181 O GLN A 14 14.852 3.787 -5.994 1.00 54.35 O ATOM 182 CB GLN A 14 17.675 2.911 -5.353 1.00 21.52 C ATOM 183 CG GLN A 14 17.300 1.431 -5.461 1.00 5.02 C ATOM 184 CD GLN A 14 18.303 0.555 -4.707 1.00 12.04 C ATOM 185 OE1 GLN A 14 18.906 -0.354 -5.252 1.00 42.15 O ATOM 186 NE2 GLN A 14 18.445 0.878 -3.424 1.00 34.42 N ATOM 0 H GLN A 14 17.540 5.424 -5.445 1.00 60.43 H new ATOM 0 HA GLN A 14 17.740 3.343 -7.437 1.00 73.44 H new ATOM 0 HB2 GLN A 14 18.757 3.010 -5.268 1.00 21.52 H new ATOM 0 HB3 GLN A 14 17.244 3.333 -4.445 1.00 21.52 H new ATOM 0 HG2 GLN A 14 16.300 1.275 -5.057 1.00 5.02 H new ATOM 0 HG3 GLN A 14 17.270 1.135 -6.510 1.00 5.02 H new ATOM 0 HE21 GLN A 14 17.909 1.651 -3.030 1.00 34.42 H new ATOM 0 HE22 GLN A 14 19.090 0.352 -2.834 1.00 34.42 H new ATOM 195 N VAL A 15 15.414 2.822 -7.962 1.00 20.02 N ATOM 196 CA VAL A 15 14.042 2.514 -8.329 1.00 62.13 C ATOM 197 C VAL A 15 13.812 1.006 -8.201 1.00 42.45 C ATOM 198 O VAL A 15 14.488 0.213 -8.856 1.00 12.32 O ATOM 199 CB VAL A 15 13.745 3.048 -9.732 1.00 34.54 C ATOM 200 CG1 VAL A 15 12.346 2.631 -10.191 1.00 73.10 C ATOM 201 CG2 VAL A 15 13.909 4.567 -9.786 1.00 4.32 C ATOM 0 H VAL A 15 16.114 2.531 -8.644 1.00 20.02 H new ATOM 0 HA VAL A 15 13.344 3.008 -7.653 1.00 62.13 H new ATOM 0 HB VAL A 15 14.469 2.609 -10.419 1.00 34.54 H new ATOM 0 HG11 VAL A 15 12.159 3.023 -11.191 1.00 73.10 H new ATOM 0 HG12 VAL A 15 12.278 1.543 -10.209 1.00 73.10 H new ATOM 0 HG13 VAL A 15 11.603 3.029 -9.500 1.00 73.10 H new ATOM 0 HG21 VAL A 15 13.692 4.921 -10.794 1.00 4.32 H new ATOM 0 HG22 VAL A 15 13.220 5.033 -9.082 1.00 4.32 H new ATOM 0 HG23 VAL A 15 14.932 4.832 -9.521 1.00 4.32 H new ATOM 211 N VAL A 16 12.855 0.656 -7.355 1.00 52.12 N ATOM 212 CA VAL A 16 12.527 -0.742 -7.134 1.00 34.20 C ATOM 213 C VAL A 16 11.016 -0.937 -7.284 1.00 70.02 C ATOM 214 O VAL A 16 10.230 -0.155 -6.753 1.00 3.33 O ATOM 215 CB VAL A 16 13.054 -1.194 -5.771 1.00 43.01 C ATOM 216 CG1 VAL A 16 14.452 -0.628 -5.509 1.00 71.21 C ATOM 217 CG2 VAL A 16 12.086 -0.804 -4.651 1.00 60.32 C ATOM 0 H VAL A 16 12.296 1.316 -6.814 1.00 52.12 H new ATOM 0 HA VAL A 16 13.012 -1.370 -7.881 1.00 34.20 H new ATOM 0 HB VAL A 16 13.129 -2.281 -5.785 1.00 43.01 H new ATOM 0 HG11 VAL A 16 14.804 -0.964 -4.534 1.00 71.21 H new ATOM 0 HG12 VAL A 16 15.137 -0.977 -6.282 1.00 71.21 H new ATOM 0 HG13 VAL A 16 14.412 0.461 -5.525 1.00 71.21 H new ATOM 0 HG21 VAL A 16 12.485 -1.137 -3.693 1.00 60.32 H new ATOM 0 HG22 VAL A 16 11.964 0.279 -4.636 1.00 60.32 H new ATOM 0 HG23 VAL A 16 11.119 -1.276 -4.825 1.00 60.32 H new ATOM 227 N LYS A 17 10.657 -1.985 -8.012 1.00 51.32 N ATOM 228 CA LYS A 17 9.256 -2.292 -8.239 1.00 14.33 C ATOM 229 C LYS A 17 8.802 -3.358 -7.239 1.00 22.24 C ATOM 230 O LYS A 17 9.359 -4.455 -7.200 1.00 54.54 O ATOM 231 CB LYS A 17 9.022 -2.681 -9.700 1.00 32.35 C ATOM 232 CG LYS A 17 7.554 -3.034 -9.946 1.00 53.14 C ATOM 233 CD LYS A 17 7.298 -4.522 -9.701 1.00 50.43 C ATOM 234 CE LYS A 17 5.859 -4.897 -10.060 1.00 60.34 C ATOM 235 NZ LYS A 17 5.668 -6.363 -9.971 1.00 2.34 N ATOM 0 H LYS A 17 11.312 -2.631 -8.452 1.00 51.32 H new ATOM 0 HA LYS A 17 8.641 -1.409 -8.066 1.00 14.33 H new ATOM 0 HB2 LYS A 17 9.315 -1.857 -10.351 1.00 32.35 H new ATOM 0 HB3 LYS A 17 9.652 -3.532 -9.959 1.00 32.35 H new ATOM 0 HG2 LYS A 17 6.919 -2.439 -9.290 1.00 53.14 H new ATOM 0 HG3 LYS A 17 7.282 -2.779 -10.970 1.00 53.14 H new ATOM 0 HD2 LYS A 17 7.992 -5.117 -10.295 1.00 50.43 H new ATOM 0 HD3 LYS A 17 7.489 -4.760 -8.655 1.00 50.43 H new ATOM 0 HE2 LYS A 17 5.166 -4.392 -9.386 1.00 60.34 H new ATOM 0 HE3 LYS A 17 5.629 -4.555 -11.069 1.00 60.34 H new ATOM 0 HZ1 LYS A 17 5.017 -6.674 -10.720 1.00 2.34 H new ATOM 0 HZ2 LYS A 17 6.585 -6.840 -10.088 1.00 2.34 H new ATOM 0 HZ3 LYS A 17 5.268 -6.605 -9.042 1.00 2.34 H new ATOM 248 N VAL A 18 7.798 -2.998 -6.454 1.00 31.33 N ATOM 249 CA VAL A 18 7.263 -3.910 -5.456 1.00 65.24 C ATOM 250 C VAL A 18 6.679 -5.138 -6.156 1.00 30.43 C ATOM 251 O VAL A 18 5.810 -5.013 -7.017 1.00 2.54 O ATOM 252 CB VAL A 18 6.247 -3.184 -4.574 1.00 34.23 C ATOM 253 CG1 VAL A 18 5.557 -4.158 -3.617 1.00 31.21 C ATOM 254 CG2 VAL A 18 6.907 -2.037 -3.807 1.00 12.04 C ATOM 0 H VAL A 18 7.340 -2.087 -6.488 1.00 31.33 H new ATOM 0 HA VAL A 18 8.055 -4.259 -4.794 1.00 65.24 H new ATOM 0 HB VAL A 18 5.484 -2.756 -5.225 1.00 34.23 H new ATOM 0 HG11 VAL A 18 4.839 -3.616 -3.001 1.00 31.21 H new ATOM 0 HG12 VAL A 18 5.037 -4.925 -4.191 1.00 31.21 H new ATOM 0 HG13 VAL A 18 6.303 -4.628 -2.976 1.00 31.21 H new ATOM 0 HG21 VAL A 18 6.162 -1.537 -3.188 1.00 12.04 H new ATOM 0 HG22 VAL A 18 7.700 -2.432 -3.173 1.00 12.04 H new ATOM 0 HG23 VAL A 18 7.330 -1.323 -4.513 1.00 12.04 H new ATOM 264 N LEU A 19 7.180 -6.300 -5.760 1.00 34.32 N ATOM 265 CA LEU A 19 6.718 -7.550 -6.337 1.00 74.25 C ATOM 266 C LEU A 19 5.516 -8.062 -5.541 1.00 32.33 C ATOM 267 O LEU A 19 4.475 -8.379 -6.114 1.00 72.22 O ATOM 268 CB LEU A 19 7.867 -8.555 -6.431 1.00 24.24 C ATOM 269 CG LEU A 19 7.466 -10.030 -6.487 1.00 63.31 C ATOM 270 CD1 LEU A 19 6.739 -10.352 -7.794 1.00 1.21 C ATOM 271 CD2 LEU A 19 8.679 -10.937 -6.267 1.00 41.25 C ATOM 0 H LEU A 19 7.902 -6.401 -5.046 1.00 34.32 H new ATOM 0 HA LEU A 19 6.379 -7.393 -7.361 1.00 74.25 H new ATOM 0 HB2 LEU A 19 8.453 -8.324 -7.321 1.00 24.24 H new ATOM 0 HB3 LEU A 19 8.522 -8.410 -5.572 1.00 24.24 H new ATOM 0 HG LEU A 19 6.767 -10.225 -5.674 1.00 63.31 H new ATOM 0 HD11 LEU A 19 6.465 -11.407 -7.808 1.00 1.21 H new ATOM 0 HD12 LEU A 19 5.839 -9.742 -7.869 1.00 1.21 H new ATOM 0 HD13 LEU A 19 7.395 -10.136 -8.638 1.00 1.21 H new ATOM 0 HD21 LEU A 19 8.366 -11.980 -6.312 1.00 41.25 H new ATOM 0 HD22 LEU A 19 9.421 -10.747 -7.043 1.00 41.25 H new ATOM 0 HD23 LEU A 19 9.115 -10.731 -5.290 1.00 41.25 H new ATOM 283 N GLU A 20 5.701 -8.129 -4.230 1.00 53.41 N ATOM 284 CA GLU A 20 4.645 -8.598 -3.348 1.00 52.41 C ATOM 285 C GLU A 20 4.655 -7.803 -2.041 1.00 55.20 C ATOM 286 O GLU A 20 5.612 -7.875 -1.272 1.00 74.34 O ATOM 287 CB GLU A 20 4.781 -10.098 -3.079 1.00 3.13 C ATOM 288 CG GLU A 20 6.250 -10.494 -2.915 1.00 1.14 C ATOM 289 CD GLU A 20 6.412 -12.015 -2.931 1.00 11.15 C ATOM 290 OE1 GLU A 20 5.560 -12.736 -2.388 1.00 42.54 O ATOM 291 OE2 GLU A 20 7.467 -12.445 -3.534 1.00 44.50 O ATOM 0 H GLU A 20 6.566 -7.866 -3.758 1.00 53.41 H new ATOM 0 HA GLU A 20 3.687 -8.437 -3.842 1.00 52.41 H new ATOM 0 HB2 GLU A 20 4.227 -10.361 -2.178 1.00 3.13 H new ATOM 0 HB3 GLU A 20 4.339 -10.660 -3.901 1.00 3.13 H new ATOM 0 HG2 GLU A 20 6.841 -10.053 -3.718 1.00 1.14 H new ATOM 0 HG3 GLU A 20 6.636 -10.093 -1.978 1.00 1.14 H new ATOM 298 N GLU A 21 3.576 -7.062 -1.828 1.00 43.53 N ATOM 299 CA GLU A 21 3.448 -6.254 -0.628 1.00 24.20 C ATOM 300 C GLU A 21 3.676 -7.114 0.617 1.00 63.34 C ATOM 301 O GLU A 21 3.348 -8.300 0.626 1.00 11.23 O ATOM 302 CB GLU A 21 2.083 -5.564 -0.575 1.00 24.25 C ATOM 303 CG GLU A 21 1.957 -4.696 0.680 1.00 51.23 C ATOM 304 CD GLU A 21 1.098 -5.387 1.741 1.00 72.23 C ATOM 305 OE1 GLU A 21 0.295 -6.273 1.408 1.00 5.40 O ATOM 306 OE2 GLU A 21 1.287 -4.976 2.948 1.00 44.33 O ATOM 0 H GLU A 21 2.783 -7.005 -2.467 1.00 43.53 H new ATOM 0 HA GLU A 21 4.211 -5.476 -0.654 1.00 24.20 H new ATOM 0 HB2 GLU A 21 1.948 -4.947 -1.464 1.00 24.25 H new ATOM 0 HB3 GLU A 21 1.292 -6.314 -0.584 1.00 24.25 H new ATOM 0 HG2 GLU A 21 2.948 -4.491 1.086 1.00 51.23 H new ATOM 0 HG3 GLU A 21 1.515 -3.735 0.419 1.00 51.23 H new ATOM 313 N GLY A 22 4.238 -6.483 1.638 1.00 71.12 N ATOM 314 CA GLY A 22 4.514 -7.176 2.885 1.00 11.23 C ATOM 315 C GLY A 22 3.885 -6.443 4.071 1.00 14.42 C ATOM 316 O GLY A 22 3.044 -6.999 4.775 1.00 73.21 O ATOM 0 H GLY A 22 4.510 -5.500 1.627 1.00 71.12 H new ATOM 0 HA2 GLY A 22 4.125 -8.193 2.834 1.00 11.23 H new ATOM 0 HA3 GLY A 22 5.591 -7.254 3.031 1.00 11.23 H new ATOM 320 N GLY A 23 4.316 -5.203 4.256 1.00 53.43 N ATOM 321 CA GLY A 23 3.804 -4.387 5.344 1.00 1.21 C ATOM 322 C GLY A 23 4.931 -3.594 6.010 1.00 54.44 C ATOM 323 O GLY A 23 5.180 -3.746 7.204 1.00 1.53 O ATOM 0 H GLY A 23 5.014 -4.744 3.671 1.00 53.43 H new ATOM 0 HA2 GLY A 23 3.047 -3.701 4.964 1.00 1.21 H new ATOM 0 HA3 GLY A 23 3.316 -5.023 6.082 1.00 1.21 H new ATOM 327 N GLY A 24 5.581 -2.763 5.207 1.00 64.50 N ATOM 328 CA GLY A 24 6.674 -1.945 5.703 1.00 62.41 C ATOM 329 C GLY A 24 7.049 -0.859 4.693 1.00 11.14 C ATOM 330 O GLY A 24 6.341 -0.652 3.709 1.00 50.22 O ATOM 0 H GLY A 24 5.371 -2.639 4.217 1.00 64.50 H new ATOM 0 HA2 GLY A 24 6.388 -1.484 6.648 1.00 62.41 H new ATOM 0 HA3 GLY A 24 7.541 -2.574 5.905 1.00 62.41 H new ATOM 334 N THR A 25 8.160 -0.193 4.972 1.00 21.43 N ATOM 335 CA THR A 25 8.637 0.866 4.101 1.00 63.12 C ATOM 336 C THR A 25 10.070 0.580 3.648 1.00 54.13 C ATOM 337 O THR A 25 10.729 -0.307 4.187 1.00 25.10 O ATOM 338 CB THR A 25 8.489 2.193 4.847 1.00 52.54 C ATOM 339 OG1 THR A 25 7.084 2.429 4.862 1.00 61.21 O ATOM 340 CG2 THR A 25 9.055 3.376 4.056 1.00 30.41 C ATOM 0 H THR A 25 8.744 -0.367 5.790 1.00 21.43 H new ATOM 0 HA THR A 25 8.046 0.922 3.187 1.00 63.12 H new ATOM 0 HB THR A 25 8.993 2.125 5.811 1.00 52.54 H new ATOM 0 HG1 THR A 25 6.899 3.270 5.329 1.00 61.21 H new ATOM 0 HG21 THR A 25 8.925 4.293 4.630 1.00 30.41 H new ATOM 0 HG22 THR A 25 10.116 3.213 3.868 1.00 30.41 H new ATOM 0 HG23 THR A 25 8.527 3.464 3.106 1.00 30.41 H new ATOM 348 N LEU A 26 10.509 1.348 2.662 1.00 43.33 N ATOM 349 CA LEU A 26 11.852 1.188 2.130 1.00 51.12 C ATOM 350 C LEU A 26 12.653 2.465 2.389 1.00 5.40 C ATOM 351 O LEU A 26 12.853 3.272 1.482 1.00 72.14 O ATOM 352 CB LEU A 26 11.800 0.783 0.655 1.00 11.22 C ATOM 353 CG LEU A 26 10.677 -0.179 0.263 1.00 32.22 C ATOM 354 CD1 LEU A 26 10.324 -0.036 -1.218 1.00 44.33 C ATOM 355 CD2 LEU A 26 11.037 -1.621 0.630 1.00 11.11 C ATOM 0 H LEU A 26 9.959 2.083 2.217 1.00 43.33 H new ATOM 0 HA LEU A 26 12.370 0.376 2.641 1.00 51.12 H new ATOM 0 HB2 LEU A 26 11.704 1.687 0.054 1.00 11.22 H new ATOM 0 HB3 LEU A 26 12.753 0.325 0.391 1.00 11.22 H new ATOM 0 HG LEU A 26 9.786 0.086 0.833 1.00 32.22 H new ATOM 0 HD11 LEU A 26 9.523 -0.731 -1.470 1.00 44.33 H new ATOM 0 HD12 LEU A 26 9.995 0.984 -1.417 1.00 44.33 H new ATOM 0 HD13 LEU A 26 11.202 -0.259 -1.824 1.00 44.33 H new ATOM 0 HD21 LEU A 26 10.222 -2.284 0.341 1.00 11.11 H new ATOM 0 HD22 LEU A 26 11.947 -1.914 0.106 1.00 11.11 H new ATOM 0 HD23 LEU A 26 11.199 -1.693 1.705 1.00 11.11 H new ATOM 367 N VAL A 27 13.093 2.609 3.630 1.00 32.22 N ATOM 368 CA VAL A 27 13.868 3.774 4.020 1.00 43.23 C ATOM 369 C VAL A 27 15.297 3.629 3.494 1.00 44.22 C ATOM 370 O VAL A 27 16.079 2.839 4.019 1.00 71.42 O ATOM 371 CB VAL A 27 13.806 3.961 5.538 1.00 52.14 C ATOM 372 CG1 VAL A 27 14.607 5.191 5.971 1.00 21.45 C ATOM 373 CG2 VAL A 27 12.357 4.051 6.019 1.00 14.13 C ATOM 0 H VAL A 27 12.927 1.937 4.379 1.00 32.22 H new ATOM 0 HA VAL A 27 13.448 4.677 3.578 1.00 43.23 H new ATOM 0 HB VAL A 27 14.259 3.086 6.004 1.00 52.14 H new ATOM 0 HG11 VAL A 27 14.547 5.302 7.054 1.00 21.45 H new ATOM 0 HG12 VAL A 27 15.649 5.069 5.676 1.00 21.45 H new ATOM 0 HG13 VAL A 27 14.196 6.080 5.492 1.00 21.45 H new ATOM 0 HG21 VAL A 27 12.340 4.184 7.101 1.00 14.13 H new ATOM 0 HG22 VAL A 27 11.867 4.900 5.542 1.00 14.13 H new ATOM 0 HG23 VAL A 27 11.829 3.134 5.758 1.00 14.13 H new ATOM 383 N CYS A 28 15.596 4.406 2.462 1.00 73.11 N ATOM 384 CA CYS A 28 16.917 4.374 1.859 1.00 51.32 C ATOM 385 C CYS A 28 17.537 5.767 1.987 1.00 63.51 C ATOM 386 O CYS A 28 16.862 6.773 1.776 1.00 62.11 O ATOM 387 CB CYS A 28 16.863 3.905 0.404 1.00 44.31 C ATOM 388 SG CYS A 28 18.493 3.557 -0.351 1.00 64.25 S ATOM 0 H CYS A 28 14.945 5.061 2.029 1.00 73.11 H new ATOM 0 HA CYS A 28 17.541 3.650 2.382 1.00 51.32 H new ATOM 0 HB2 CYS A 28 16.253 3.003 0.350 1.00 44.31 H new ATOM 0 HB3 CYS A 28 16.358 4.667 -0.190 1.00 44.31 H new ATOM 0 HG CYS A 28 19.218 4.636 -0.334 1.00 64.25 H new ATOM 393 N CYS A 29 18.817 5.780 2.332 1.00 13.45 N ATOM 394 CA CYS A 29 19.536 7.033 2.492 1.00 54.33 C ATOM 395 C CYS A 29 18.911 7.800 3.658 1.00 12.34 C ATOM 396 O CYS A 29 19.014 9.024 3.726 1.00 13.33 O ATOM 397 CB CYS A 29 19.533 7.855 1.202 1.00 63.45 C ATOM 398 SG CYS A 29 20.619 7.208 -0.122 1.00 52.54 S ATOM 0 H CYS A 29 19.374 4.943 2.505 1.00 13.45 H new ATOM 0 HA CYS A 29 20.584 6.828 2.713 1.00 54.33 H new ATOM 0 HB2 CYS A 29 18.512 7.907 0.823 1.00 63.45 H new ATOM 0 HB3 CYS A 29 19.838 8.875 1.437 1.00 63.45 H new ATOM 0 HG CYS A 29 20.048 7.384 -1.276 1.00 52.54 H new ATOM 403 N GLY A 30 18.277 7.050 4.548 1.00 53.22 N ATOM 404 CA GLY A 30 17.636 7.645 5.708 1.00 55.24 C ATOM 405 C GLY A 30 16.377 8.415 5.304 1.00 75.01 C ATOM 406 O GLY A 30 15.946 9.323 6.012 1.00 32.01 O ATOM 0 H GLY A 30 18.194 6.035 4.489 1.00 53.22 H new ATOM 0 HA2 GLY A 30 17.376 6.865 6.424 1.00 55.24 H new ATOM 0 HA3 GLY A 30 18.333 8.317 6.208 1.00 55.24 H new ATOM 410 N GLU A 31 15.822 8.024 4.166 1.00 34.53 N ATOM 411 CA GLU A 31 14.620 8.665 3.660 1.00 45.01 C ATOM 412 C GLU A 31 13.669 7.622 3.070 1.00 32.15 C ATOM 413 O GLU A 31 14.070 6.811 2.237 1.00 64.30 O ATOM 414 CB GLU A 31 14.967 9.738 2.624 1.00 24.14 C ATOM 415 CG GLU A 31 13.730 10.556 2.247 1.00 25.22 C ATOM 416 CD GLU A 31 13.887 12.016 2.675 1.00 3.22 C ATOM 417 OE1 GLU A 31 13.916 12.309 3.879 1.00 4.11 O ATOM 418 OE2 GLU A 31 13.981 12.862 1.706 1.00 62.45 O ATOM 0 H GLU A 31 16.183 7.271 3.580 1.00 34.53 H new ATOM 0 HA GLU A 31 14.116 9.157 4.492 1.00 45.01 H new ATOM 0 HB2 GLU A 31 15.737 10.399 3.023 1.00 24.14 H new ATOM 0 HB3 GLU A 31 15.382 9.267 1.733 1.00 24.14 H new ATOM 0 HG2 GLU A 31 13.570 10.504 1.170 1.00 25.22 H new ATOM 0 HG3 GLU A 31 12.847 10.127 2.722 1.00 25.22 H new ATOM 425 N ASP A 32 12.426 7.678 3.526 1.00 30.23 N ATOM 426 CA ASP A 32 11.414 6.748 3.054 1.00 11.00 C ATOM 427 C ASP A 32 11.212 6.940 1.550 1.00 24.45 C ATOM 428 O ASP A 32 10.711 7.975 1.115 1.00 75.01 O ATOM 429 CB ASP A 32 10.072 6.996 3.747 1.00 70.50 C ATOM 430 CG ASP A 32 8.838 6.687 2.896 1.00 23.45 C ATOM 431 OD1 ASP A 32 8.481 5.517 2.691 1.00 43.13 O ATOM 432 OD2 ASP A 32 8.226 7.721 2.429 1.00 44.23 O ATOM 0 H ASP A 32 12.097 8.352 4.217 1.00 30.23 H new ATOM 0 HA ASP A 32 11.755 5.737 3.278 1.00 11.00 H new ATOM 0 HB2 ASP A 32 10.031 6.391 4.653 1.00 70.50 H new ATOM 0 HB3 ASP A 32 10.028 8.040 4.058 1.00 70.50 H new ATOM 437 N MET A 33 11.613 5.926 0.797 1.00 63.11 N ATOM 438 CA MET A 33 11.483 5.970 -0.650 1.00 12.42 C ATOM 439 C MET A 33 10.104 6.492 -1.060 1.00 44.11 C ATOM 440 O MET A 33 9.111 6.227 -0.384 1.00 55.04 O ATOM 441 CB MET A 33 11.691 4.568 -1.224 1.00 13.31 C ATOM 442 CG MET A 33 12.426 4.628 -2.564 1.00 1.31 C ATOM 443 SD MET A 33 13.876 3.590 -2.511 1.00 65.12 S ATOM 444 CE MET A 33 13.211 2.089 -3.212 1.00 51.31 C ATOM 0 H MET A 33 12.028 5.069 1.162 1.00 63.11 H new ATOM 0 HA MET A 33 12.239 6.649 -1.044 1.00 12.42 H new ATOM 0 HB2 MET A 33 12.262 3.963 -0.519 1.00 13.31 H new ATOM 0 HB3 MET A 33 10.726 4.078 -1.356 1.00 13.31 H new ATOM 0 HG2 MET A 33 11.764 4.302 -3.366 1.00 1.31 H new ATOM 0 HG3 MET A 33 12.712 5.656 -2.785 1.00 1.31 H new ATOM 0 HE1 MET A 33 14.017 1.372 -3.367 1.00 51.31 H new ATOM 0 HE2 MET A 33 12.474 1.664 -2.530 1.00 51.31 H new ATOM 0 HE3 MET A 33 12.735 2.313 -4.167 1.00 51.31 H new ATOM 454 N VAL A 34 10.088 7.224 -2.164 1.00 64.35 N ATOM 455 CA VAL A 34 8.848 7.785 -2.672 1.00 61.44 C ATOM 456 C VAL A 34 8.239 6.822 -3.693 1.00 71.22 C ATOM 457 O VAL A 34 8.938 5.977 -4.250 1.00 30.42 O ATOM 458 CB VAL A 34 9.101 9.181 -3.244 1.00 74.25 C ATOM 459 CG1 VAL A 34 10.178 9.915 -2.443 1.00 22.14 C ATOM 460 CG2 VAL A 34 9.476 9.107 -4.725 1.00 74.05 C ATOM 0 H VAL A 34 10.914 7.442 -2.721 1.00 64.35 H new ATOM 0 HA VAL A 34 8.124 7.905 -1.866 1.00 61.44 H new ATOM 0 HB VAL A 34 8.175 9.750 -3.160 1.00 74.25 H new ATOM 0 HG11 VAL A 34 10.338 10.905 -2.871 1.00 22.14 H new ATOM 0 HG12 VAL A 34 9.856 10.015 -1.407 1.00 22.14 H new ATOM 0 HG13 VAL A 34 11.109 9.349 -2.480 1.00 22.14 H new ATOM 0 HG21 VAL A 34 9.650 10.113 -5.107 1.00 74.05 H new ATOM 0 HG22 VAL A 34 10.382 8.512 -4.842 1.00 74.05 H new ATOM 0 HG23 VAL A 34 8.663 8.643 -5.283 1.00 74.05 H new ATOM 470 N LYS A 35 6.941 6.982 -3.908 1.00 22.54 N ATOM 471 CA LYS A 35 6.229 6.136 -4.852 1.00 73.11 C ATOM 472 C LYS A 35 6.243 6.797 -6.232 1.00 63.22 C ATOM 473 O LYS A 35 6.288 8.022 -6.338 1.00 25.53 O ATOM 474 CB LYS A 35 4.824 5.821 -4.336 1.00 21.14 C ATOM 475 CG LYS A 35 4.842 4.607 -3.404 1.00 73.43 C ATOM 476 CD LYS A 35 3.795 3.575 -3.829 1.00 74.02 C ATOM 477 CE LYS A 35 3.457 2.630 -2.674 1.00 73.32 C ATOM 478 NZ LYS A 35 2.090 2.085 -2.833 1.00 2.30 N ATOM 0 H LYS A 35 6.364 7.684 -3.445 1.00 22.54 H new ATOM 0 HA LYS A 35 6.729 5.173 -4.953 1.00 73.11 H new ATOM 0 HB2 LYS A 35 4.425 6.686 -3.805 1.00 21.14 H new ATOM 0 HB3 LYS A 35 4.158 5.628 -5.177 1.00 21.14 H new ATOM 0 HG2 LYS A 35 5.832 4.151 -3.413 1.00 73.43 H new ATOM 0 HG3 LYS A 35 4.648 4.927 -2.380 1.00 73.43 H new ATOM 0 HD2 LYS A 35 2.891 4.085 -4.163 1.00 74.02 H new ATOM 0 HD3 LYS A 35 4.169 3.000 -4.677 1.00 74.02 H new ATOM 0 HE2 LYS A 35 4.179 1.814 -2.641 1.00 73.32 H new ATOM 0 HE3 LYS A 35 3.535 3.162 -1.726 1.00 73.32 H new ATOM 0 HZ1 LYS A 35 1.456 2.529 -2.138 1.00 2.30 H new ATOM 0 HZ2 LYS A 35 1.746 2.286 -3.794 1.00 2.30 H new ATOM 0 HZ3 LYS A 35 2.106 1.057 -2.679 1.00 2.30 H new ATOM 491 N GLN A 36 6.203 5.957 -7.255 1.00 64.54 N ATOM 492 CA GLN A 36 6.211 6.444 -8.624 1.00 64.24 C ATOM 493 C GLN A 36 4.923 6.033 -9.341 1.00 30.24 C ATOM 494 O GLN A 36 4.034 6.857 -9.548 1.00 11.32 O ATOM 495 CB GLN A 36 7.443 5.941 -9.379 1.00 23.31 C ATOM 496 CG GLN A 36 8.720 6.195 -8.575 1.00 63.43 C ATOM 497 CD GLN A 36 9.164 7.654 -8.699 1.00 35.02 C ATOM 498 OE1 GLN A 36 9.940 8.022 -9.564 1.00 61.43 O ATOM 499 NE2 GLN A 36 8.629 8.461 -7.786 1.00 33.30 N ATOM 0 H GLN A 36 6.165 4.942 -7.164 1.00 64.54 H new ATOM 0 HA GLN A 36 6.260 7.533 -8.601 1.00 64.24 H new ATOM 0 HB2 GLN A 36 7.341 4.874 -9.579 1.00 23.31 H new ATOM 0 HB3 GLN A 36 7.511 6.441 -10.345 1.00 23.31 H new ATOM 0 HG2 GLN A 36 8.549 5.951 -7.527 1.00 63.43 H new ATOM 0 HG3 GLN A 36 9.514 5.538 -8.930 1.00 63.43 H new ATOM 0 HE21 GLN A 36 7.985 8.087 -7.089 1.00 33.30 H new ATOM 0 HE22 GLN A 36 8.863 9.454 -7.783 1.00 33.30 H new ATOM 509 N ALA B 1 22.575 -4.692 -5.870 1.00 13.50 N ATOM 510 CA ALA B 1 21.331 -4.804 -6.613 1.00 42.22 C ATOM 511 C ALA B 1 21.641 -4.869 -8.110 1.00 33.32 C ATOM 512 O ALA B 1 21.272 -5.830 -8.783 1.00 23.31 O ATOM 513 CB ALA B 1 20.416 -3.632 -6.257 1.00 52.44 C ATOM 0 H1 ALA B 1 22.366 -4.478 -4.874 1.00 13.50 H new ATOM 0 H2 ALA B 1 23.097 -5.590 -5.929 1.00 13.50 H new ATOM 0 H3 ALA B 1 23.153 -3.928 -6.274 1.00 13.50 H new ATOM 0 HA ALA B 1 20.805 -5.720 -6.345 1.00 42.22 H new ATOM 0 HB1 ALA B 1 19.483 -3.716 -6.814 1.00 52.44 H new ATOM 0 HB2 ALA B 1 20.203 -3.648 -5.188 1.00 52.44 H new ATOM 0 HB3 ALA B 1 20.909 -2.694 -6.514 1.00 52.44 H new ATOM 519 N ASN B 2 22.315 -3.833 -8.588 1.00 31.13 N ATOM 520 CA ASN B 2 22.679 -3.761 -9.993 1.00 51.51 C ATOM 521 C ASN B 2 21.481 -4.179 -10.847 1.00 31.22 C ATOM 522 O ASN B 2 21.649 -4.790 -11.901 1.00 41.24 O ATOM 523 CB ASN B 2 23.840 -4.706 -10.311 1.00 11.32 C ATOM 524 CG ASN B 2 24.971 -4.547 -9.293 1.00 73.35 C ATOM 525 OD1 ASN B 2 24.860 -4.928 -8.140 1.00 12.14 O ATOM 526 ND2 ASN B 2 26.062 -3.965 -9.783 1.00 22.55 N ATOM 0 H ASN B 2 22.618 -3.037 -8.027 1.00 31.13 H new ATOM 0 HA ASN B 2 22.979 -2.736 -10.212 1.00 51.51 H new ATOM 0 HB2 ASN B 2 23.486 -5.737 -10.308 1.00 11.32 H new ATOM 0 HB3 ASN B 2 24.216 -4.501 -11.313 1.00 11.32 H new ATOM 0 HD21 ASN B 2 26.873 -3.814 -9.183 1.00 22.55 H new ATOM 0 HD22 ASN B 2 26.088 -3.670 -10.759 1.00 22.55 H new ATOM 533 N GLU B 3 20.298 -3.832 -10.360 1.00 61.04 N ATOM 534 CA GLU B 3 19.073 -4.164 -11.067 1.00 12.10 C ATOM 535 C GLU B 3 18.950 -5.679 -11.236 1.00 22.31 C ATOM 536 O GLU B 3 19.957 -6.380 -11.334 1.00 30.41 O ATOM 537 CB GLU B 3 19.011 -3.455 -12.422 1.00 22.42 C ATOM 538 CG GLU B 3 17.851 -3.986 -13.266 1.00 63.11 C ATOM 539 CD GLU B 3 17.832 -3.328 -14.647 1.00 62.41 C ATOM 540 OE1 GLU B 3 17.752 -2.094 -14.745 1.00 1.05 O ATOM 541 OE2 GLU B 3 17.905 -4.146 -15.642 1.00 51.10 O ATOM 0 H GLU B 3 20.162 -3.325 -9.485 1.00 61.04 H new ATOM 0 HA GLU B 3 18.229 -3.815 -10.472 1.00 12.10 H new ATOM 0 HB2 GLU B 3 18.893 -2.382 -12.270 1.00 22.42 H new ATOM 0 HB3 GLU B 3 19.950 -3.600 -12.956 1.00 22.42 H new ATOM 0 HG2 GLU B 3 17.941 -5.067 -13.375 1.00 63.11 H new ATOM 0 HG3 GLU B 3 16.907 -3.795 -12.755 1.00 63.11 H new ATOM 548 N GLY B 4 17.709 -6.142 -11.264 1.00 0.11 N ATOM 549 CA GLY B 4 17.442 -7.562 -11.418 1.00 52.34 C ATOM 550 C GLY B 4 17.411 -8.265 -10.060 1.00 55.13 C ATOM 551 O GLY B 4 16.754 -9.294 -9.905 1.00 52.32 O ATOM 0 H GLY B 4 16.876 -5.558 -11.183 1.00 0.11 H new ATOM 0 HA2 GLY B 4 16.488 -7.703 -11.926 1.00 52.34 H new ATOM 0 HA3 GLY B 4 18.209 -8.014 -12.048 1.00 52.34 H new ATOM 555 N ASP B 5 18.128 -7.682 -9.111 1.00 33.34 N ATOM 556 CA ASP B 5 18.189 -8.240 -7.770 1.00 0.11 C ATOM 557 C ASP B 5 16.812 -8.131 -7.113 1.00 52.31 C ATOM 558 O ASP B 5 15.924 -7.456 -7.632 1.00 2.12 O ATOM 559 CB ASP B 5 19.189 -7.475 -6.901 1.00 71.10 C ATOM 560 CG ASP B 5 20.613 -8.035 -6.908 1.00 74.21 C ATOM 561 OD1 ASP B 5 21.109 -8.506 -7.943 1.00 11.02 O ATOM 562 OD2 ASP B 5 21.228 -7.974 -5.777 1.00 23.35 O ATOM 0 H ASP B 5 18.672 -6.829 -9.243 1.00 33.34 H new ATOM 0 HA ASP B 5 18.503 -9.280 -7.852 1.00 0.11 H new ATOM 0 HB2 ASP B 5 19.221 -6.438 -7.237 1.00 71.10 H new ATOM 0 HB3 ASP B 5 18.823 -7.466 -5.874 1.00 71.10 H new ATOM 567 N VAL B 6 16.676 -8.807 -5.982 1.00 70.10 N ATOM 568 CA VAL B 6 15.422 -8.794 -5.249 1.00 31.15 C ATOM 569 C VAL B 6 15.712 -8.660 -3.752 1.00 42.34 C ATOM 570 O VAL B 6 16.689 -9.216 -3.253 1.00 31.20 O ATOM 571 CB VAL B 6 14.605 -10.042 -5.589 1.00 74.41 C ATOM 572 CG1 VAL B 6 13.707 -10.447 -4.417 1.00 44.32 C ATOM 573 CG2 VAL B 6 13.782 -9.829 -6.861 1.00 31.12 C ATOM 0 H VAL B 6 17.414 -9.367 -5.555 1.00 70.10 H new ATOM 0 HA VAL B 6 14.818 -7.935 -5.542 1.00 31.15 H new ATOM 0 HB VAL B 6 15.303 -10.858 -5.774 1.00 74.41 H new ATOM 0 HG11 VAL B 6 13.137 -11.337 -4.686 1.00 44.32 H new ATOM 0 HG12 VAL B 6 14.323 -10.660 -3.543 1.00 44.32 H new ATOM 0 HG13 VAL B 6 13.020 -9.633 -4.186 1.00 44.32 H new ATOM 0 HG21 VAL B 6 13.211 -10.731 -7.080 1.00 31.12 H new ATOM 0 HG22 VAL B 6 13.098 -8.993 -6.716 1.00 31.12 H new ATOM 0 HG23 VAL B 6 14.450 -9.611 -7.694 1.00 31.12 H new ATOM 583 N TYR B 7 14.847 -7.917 -3.079 1.00 12.11 N ATOM 584 CA TYR B 7 14.997 -7.701 -1.650 1.00 22.12 C ATOM 585 C TYR B 7 13.731 -8.114 -0.896 1.00 53.41 C ATOM 586 O TYR B 7 12.628 -7.711 -1.262 1.00 45.51 O ATOM 587 CB TYR B 7 15.217 -6.198 -1.471 1.00 20.33 C ATOM 588 CG TYR B 7 16.684 -5.770 -1.545 1.00 22.33 C ATOM 589 CD1 TYR B 7 17.488 -5.867 -0.427 1.00 24.33 C ATOM 590 CD2 TYR B 7 17.203 -5.286 -2.727 1.00 70.44 C ATOM 591 CE1 TYR B 7 18.869 -5.464 -0.496 1.00 62.50 C ATOM 592 CE2 TYR B 7 18.584 -4.884 -2.797 1.00 12.42 C ATOM 593 CZ TYR B 7 19.349 -4.993 -1.678 1.00 24.13 C ATOM 594 OH TYR B 7 20.653 -4.613 -1.744 1.00 12.43 O ATOM 0 H TYR B 7 14.039 -7.456 -3.497 1.00 12.11 H new ATOM 0 HA TYR B 7 15.823 -8.294 -1.257 1.00 22.12 H new ATOM 0 HB2 TYR B 7 14.655 -5.665 -2.238 1.00 20.33 H new ATOM 0 HB3 TYR B 7 14.809 -5.894 -0.507 1.00 20.33 H new ATOM 0 HD1 TYR B 7 17.081 -6.245 0.499 1.00 24.33 H new ATOM 0 HD2 TYR B 7 16.573 -5.208 -3.601 1.00 70.44 H new ATOM 0 HE1 TYR B 7 19.509 -5.534 0.371 1.00 62.50 H new ATOM 0 HE2 TYR B 7 19.003 -4.505 -3.717 1.00 12.42 H new ATOM 0 HH TYR B 7 20.857 -4.299 -2.650 1.00 12.43 H new ATOM 604 N LYS B 8 13.932 -8.910 0.143 1.00 72.23 N ATOM 605 CA LYS B 8 12.820 -9.382 0.951 1.00 2.22 C ATOM 606 C LYS B 8 13.050 -8.980 2.410 1.00 62.02 C ATOM 607 O LYS B 8 14.141 -9.169 2.944 1.00 22.41 O ATOM 608 CB LYS B 8 12.612 -10.884 0.751 1.00 14.24 C ATOM 609 CG LYS B 8 12.054 -11.532 2.020 1.00 22.43 C ATOM 610 CD LYS B 8 10.611 -11.092 2.273 1.00 73.15 C ATOM 611 CE LYS B 8 9.778 -12.242 2.843 1.00 42.32 C ATOM 612 NZ LYS B 8 10.283 -12.636 4.177 1.00 12.43 N ATOM 0 H LYS B 8 14.849 -9.241 0.445 1.00 72.23 H new ATOM 0 HA LYS B 8 11.890 -8.911 0.633 1.00 2.22 H new ATOM 0 HB2 LYS B 8 11.927 -11.053 -0.080 1.00 14.24 H new ATOM 0 HB3 LYS B 8 13.559 -11.354 0.484 1.00 14.24 H new ATOM 0 HG2 LYS B 8 12.096 -12.617 1.927 1.00 22.43 H new ATOM 0 HG3 LYS B 8 12.675 -11.261 2.874 1.00 22.43 H new ATOM 0 HD2 LYS B 8 10.600 -10.252 2.967 1.00 73.15 H new ATOM 0 HD3 LYS B 8 10.165 -10.742 1.342 1.00 73.15 H new ATOM 0 HE2 LYS B 8 8.733 -11.940 2.918 1.00 42.32 H new ATOM 0 HE3 LYS B 8 9.815 -13.096 2.167 1.00 42.32 H new ATOM 0 HZ1 LYS B 8 9.483 -12.742 4.834 1.00 12.43 H new ATOM 0 HZ2 LYS B 8 10.792 -13.540 4.102 1.00 12.43 H new ATOM 0 HZ3 LYS B 8 10.929 -11.903 4.534 1.00 12.43 H new ATOM 625 N CYS B 9 12.004 -8.435 3.012 1.00 75.13 N ATOM 626 CA CYS B 9 12.078 -8.006 4.398 1.00 14.43 C ATOM 627 C CYS B 9 12.091 -9.251 5.287 1.00 63.23 C ATOM 628 O CYS B 9 11.707 -10.335 4.849 1.00 40.23 O ATOM 629 CB CYS B 9 10.931 -7.060 4.759 1.00 31.44 C ATOM 630 SG CYS B 9 10.951 -6.454 6.488 1.00 53.42 S ATOM 0 H CYS B 9 11.100 -8.280 2.565 1.00 75.13 H new ATOM 0 HA CYS B 9 12.995 -7.438 4.557 1.00 14.43 H new ATOM 0 HB2 CYS B 9 10.961 -6.202 4.088 1.00 31.44 H new ATOM 0 HB3 CYS B 9 9.986 -7.572 4.579 1.00 31.44 H new ATOM 0 HG CYS B 9 10.183 -5.410 6.591 1.00 53.42 H new ATOM 635 N GLU B 10 12.539 -9.056 6.518 1.00 31.03 N ATOM 636 CA GLU B 10 12.608 -10.149 7.472 1.00 70.43 C ATOM 637 C GLU B 10 11.597 -9.936 8.600 1.00 43.42 C ATOM 638 O GLU B 10 11.814 -10.382 9.725 1.00 11.11 O ATOM 639 CB GLU B 10 14.026 -10.304 8.027 1.00 14.54 C ATOM 640 CG GLU B 10 14.933 -11.021 7.025 1.00 11.23 C ATOM 641 CD GLU B 10 15.105 -12.494 7.400 1.00 64.41 C ATOM 642 OE1 GLU B 10 15.152 -12.830 8.592 1.00 3.14 O ATOM 643 OE2 GLU B 10 15.192 -13.304 6.399 1.00 30.42 O ATOM 0 H GLU B 10 12.858 -8.156 6.877 1.00 31.03 H new ATOM 0 HA GLU B 10 12.353 -11.073 6.954 1.00 70.43 H new ATOM 0 HB2 GLU B 10 14.439 -9.322 8.258 1.00 14.54 H new ATOM 0 HB3 GLU B 10 13.995 -10.865 8.961 1.00 14.54 H new ATOM 0 HG2 GLU B 10 14.508 -10.944 6.024 1.00 11.23 H new ATOM 0 HG3 GLU B 10 15.907 -10.533 6.996 1.00 11.23 H new ATOM 650 N LEU B 11 10.516 -9.251 8.259 1.00 33.54 N ATOM 651 CA LEU B 11 9.470 -8.972 9.230 1.00 23.22 C ATOM 652 C LEU B 11 8.105 -9.086 8.549 1.00 3.32 C ATOM 653 O LEU B 11 7.413 -10.092 8.701 1.00 53.01 O ATOM 654 CB LEU B 11 9.711 -7.619 9.903 1.00 23.42 C ATOM 655 CG LEU B 11 8.620 -7.144 10.863 1.00 22.54 C ATOM 656 CD1 LEU B 11 8.104 -8.301 11.723 1.00 40.02 C ATOM 657 CD2 LEU B 11 9.111 -5.972 11.715 1.00 52.01 C ATOM 0 H LEU B 11 10.341 -8.881 7.325 1.00 33.54 H new ATOM 0 HA LEU B 11 9.489 -9.709 10.033 1.00 23.22 H new ATOM 0 HB2 LEU B 11 10.652 -7.671 10.451 1.00 23.42 H new ATOM 0 HB3 LEU B 11 9.836 -6.866 9.125 1.00 23.42 H new ATOM 0 HG LEU B 11 7.779 -6.782 10.271 1.00 22.54 H new ATOM 0 HD11 LEU B 11 7.329 -7.936 12.397 1.00 40.02 H new ATOM 0 HD12 LEU B 11 7.689 -9.076 11.079 1.00 40.02 H new ATOM 0 HD13 LEU B 11 8.926 -8.716 12.306 1.00 40.02 H new ATOM 0 HD21 LEU B 11 8.316 -5.654 12.389 1.00 52.01 H new ATOM 0 HD22 LEU B 11 9.977 -6.284 12.298 1.00 52.01 H new ATOM 0 HD23 LEU B 11 9.390 -5.142 11.066 1.00 52.01 H new ATOM 669 N CYS B 12 7.757 -8.041 7.813 1.00 42.31 N ATOM 670 CA CYS B 12 6.487 -8.010 7.108 1.00 0.34 C ATOM 671 C CYS B 12 6.529 -9.059 5.996 1.00 42.13 C ATOM 672 O CYS B 12 5.545 -9.756 5.757 1.00 32.03 O ATOM 673 CB CYS B 12 6.174 -6.614 6.566 1.00 71.24 C ATOM 674 SG CYS B 12 7.462 -5.909 5.473 1.00 42.10 S ATOM 0 H CYS B 12 8.333 -7.208 7.689 1.00 42.31 H new ATOM 0 HA CYS B 12 5.679 -8.248 7.799 1.00 0.34 H new ATOM 0 HB2 CYS B 12 5.234 -6.655 6.016 1.00 71.24 H new ATOM 0 HB3 CYS B 12 6.022 -5.938 7.408 1.00 71.24 H new ATOM 0 HG CYS B 12 8.631 -6.337 5.848 1.00 42.10 H new ATOM 679 N GLY B 13 7.680 -9.138 5.344 1.00 42.32 N ATOM 680 CA GLY B 13 7.864 -10.090 4.262 1.00 61.02 C ATOM 681 C GLY B 13 7.612 -9.431 2.904 1.00 44.33 C ATOM 682 O GLY B 13 7.127 -10.078 1.977 1.00 15.14 O ATOM 0 H GLY B 13 8.495 -8.558 5.545 1.00 42.32 H new ATOM 0 HA2 GLY B 13 8.877 -10.491 4.294 1.00 61.02 H new ATOM 0 HA3 GLY B 13 7.184 -10.932 4.394 1.00 61.02 H new ATOM 686 N GLN B 14 7.954 -8.153 2.829 1.00 33.02 N ATOM 687 CA GLN B 14 7.771 -7.400 1.600 1.00 72.12 C ATOM 688 C GLN B 14 8.926 -7.671 0.635 1.00 70.25 C ATOM 689 O GLN B 14 10.091 -7.491 0.988 1.00 12.43 O ATOM 690 CB GLN B 14 7.635 -5.904 1.888 1.00 65.21 C ATOM 691 CG GLN B 14 7.529 -5.102 0.589 1.00 60.53 C ATOM 692 CD GLN B 14 7.045 -3.677 0.862 1.00 11.21 C ATOM 693 OE1 GLN B 14 6.126 -3.175 0.236 1.00 63.31 O ATOM 694 NE2 GLN B 14 7.713 -3.055 1.830 1.00 22.15 N ATOM 0 H GLN B 14 8.357 -7.620 3.600 1.00 33.02 H new ATOM 0 HA GLN B 14 6.845 -7.730 1.129 1.00 72.12 H new ATOM 0 HB2 GLN B 14 6.752 -5.727 2.502 1.00 65.21 H new ATOM 0 HB3 GLN B 14 8.496 -5.561 2.462 1.00 65.21 H new ATOM 0 HG2 GLN B 14 8.501 -5.072 0.096 1.00 60.53 H new ATOM 0 HG3 GLN B 14 6.840 -5.599 -0.094 1.00 60.53 H new ATOM 0 HE21 GLN B 14 8.473 -3.534 2.314 1.00 22.15 H new ATOM 0 HE22 GLN B 14 7.466 -2.100 2.088 1.00 22.15 H new ATOM 703 N VAL B 15 8.564 -8.099 -0.566 1.00 25.23 N ATOM 704 CA VAL B 15 9.557 -8.396 -1.585 1.00 74.12 C ATOM 705 C VAL B 15 9.452 -7.364 -2.709 1.00 41.42 C ATOM 706 O VAL B 15 8.369 -7.131 -3.245 1.00 4.32 O ATOM 707 CB VAL B 15 9.387 -9.835 -2.077 1.00 44.14 C ATOM 708 CG1 VAL B 15 10.603 -10.283 -2.892 1.00 32.45 C ATOM 709 CG2 VAL B 15 9.129 -10.787 -0.908 1.00 71.32 C ATOM 0 H VAL B 15 7.597 -8.247 -0.856 1.00 25.23 H new ATOM 0 HA VAL B 15 10.563 -8.325 -1.171 1.00 74.12 H new ATOM 0 HB VAL B 15 8.516 -9.865 -2.731 1.00 44.14 H new ATOM 0 HG11 VAL B 15 10.457 -11.309 -3.230 1.00 32.45 H new ATOM 0 HG12 VAL B 15 10.722 -9.630 -3.757 1.00 32.45 H new ATOM 0 HG13 VAL B 15 11.497 -10.229 -2.271 1.00 32.45 H new ATOM 0 HG21 VAL B 15 9.012 -11.803 -1.285 1.00 71.32 H new ATOM 0 HG22 VAL B 15 9.971 -10.751 -0.217 1.00 71.32 H new ATOM 0 HG23 VAL B 15 8.220 -10.486 -0.388 1.00 71.32 H new ATOM 719 N VAL B 16 10.593 -6.772 -3.034 1.00 34.15 N ATOM 720 CA VAL B 16 10.643 -5.769 -4.084 1.00 52.04 C ATOM 721 C VAL B 16 11.814 -6.076 -5.020 1.00 53.23 C ATOM 722 O VAL B 16 12.903 -6.419 -4.565 1.00 42.33 O ATOM 723 CB VAL B 16 10.718 -4.370 -3.470 1.00 21.12 C ATOM 724 CG1 VAL B 16 9.737 -4.228 -2.305 1.00 34.40 C ATOM 725 CG2 VAL B 16 12.146 -4.044 -3.026 1.00 53.13 C ATOM 0 H VAL B 16 11.489 -6.968 -2.588 1.00 34.15 H new ATOM 0 HA VAL B 16 9.732 -5.797 -4.682 1.00 52.04 H new ATOM 0 HB VAL B 16 10.432 -3.651 -4.238 1.00 21.12 H new ATOM 0 HG11 VAL B 16 9.811 -3.224 -1.887 1.00 34.40 H new ATOM 0 HG12 VAL B 16 8.721 -4.398 -2.662 1.00 34.40 H new ATOM 0 HG13 VAL B 16 9.978 -4.960 -1.535 1.00 34.40 H new ATOM 0 HG21 VAL B 16 12.173 -3.044 -2.593 1.00 53.13 H new ATOM 0 HG22 VAL B 16 12.470 -4.771 -2.281 1.00 53.13 H new ATOM 0 HG23 VAL B 16 12.813 -4.084 -3.887 1.00 53.13 H new ATOM 735 N LYS B 17 11.548 -5.941 -6.312 1.00 24.44 N ATOM 736 CA LYS B 17 12.566 -6.199 -7.316 1.00 22.33 C ATOM 737 C LYS B 17 13.256 -4.885 -7.685 1.00 64.31 C ATOM 738 O LYS B 17 12.601 -3.929 -8.095 1.00 3.33 O ATOM 739 CB LYS B 17 11.963 -6.936 -8.514 1.00 1.53 C ATOM 740 CG LYS B 17 13.003 -7.130 -9.619 1.00 24.32 C ATOM 741 CD LYS B 17 12.925 -6.004 -10.651 1.00 15.42 C ATOM 742 CE LYS B 17 13.409 -6.481 -12.021 1.00 33.03 C ATOM 743 NZ LYS B 17 14.574 -5.684 -12.466 1.00 34.22 N ATOM 0 H LYS B 17 10.643 -5.656 -6.686 1.00 24.44 H new ATOM 0 HA LYS B 17 13.334 -6.862 -6.918 1.00 22.33 H new ATOM 0 HB2 LYS B 17 11.582 -7.906 -8.194 1.00 1.53 H new ATOM 0 HB3 LYS B 17 11.115 -6.372 -8.903 1.00 1.53 H new ATOM 0 HG2 LYS B 17 14.001 -7.159 -9.182 1.00 24.32 H new ATOM 0 HG3 LYS B 17 12.842 -8.090 -10.110 1.00 24.32 H new ATOM 0 HD2 LYS B 17 11.898 -5.647 -10.728 1.00 15.42 H new ATOM 0 HD3 LYS B 17 13.531 -5.161 -10.321 1.00 15.42 H new ATOM 0 HE2 LYS B 17 13.680 -7.535 -11.970 1.00 33.03 H new ATOM 0 HE3 LYS B 17 12.602 -6.394 -12.749 1.00 33.03 H new ATOM 0 HZ1 LYS B 17 14.291 -5.064 -13.251 1.00 34.22 H new ATOM 0 HZ2 LYS B 17 14.921 -5.105 -11.675 1.00 34.22 H new ATOM 0 HZ3 LYS B 17 15.330 -6.323 -12.785 1.00 34.22 H new ATOM 756 N VAL B 18 14.572 -4.881 -7.528 1.00 11.44 N ATOM 757 CA VAL B 18 15.359 -3.699 -7.839 1.00 43.24 C ATOM 758 C VAL B 18 15.416 -3.515 -9.357 1.00 74.34 C ATOM 759 O VAL B 18 15.882 -4.399 -10.076 1.00 51.40 O ATOM 760 CB VAL B 18 16.744 -3.809 -7.199 1.00 62.22 C ATOM 761 CG1 VAL B 18 17.553 -2.530 -7.420 1.00 5.23 C ATOM 762 CG2 VAL B 18 16.635 -4.137 -5.708 1.00 61.34 C ATOM 0 H VAL B 18 15.113 -5.677 -7.190 1.00 11.44 H new ATOM 0 HA VAL B 18 14.891 -2.808 -7.420 1.00 43.24 H new ATOM 0 HB VAL B 18 17.273 -4.629 -7.685 1.00 62.22 H new ATOM 0 HG11 VAL B 18 18.533 -2.635 -6.955 1.00 5.23 H new ATOM 0 HG12 VAL B 18 17.675 -2.357 -8.489 1.00 5.23 H new ATOM 0 HG13 VAL B 18 17.028 -1.686 -6.973 1.00 5.23 H new ATOM 0 HG21 VAL B 18 17.634 -4.210 -5.277 1.00 61.34 H new ATOM 0 HG22 VAL B 18 16.078 -3.349 -5.202 1.00 61.34 H new ATOM 0 HG23 VAL B 18 16.115 -5.087 -5.581 1.00 61.34 H new ATOM 772 N LEU B 19 14.934 -2.363 -9.800 1.00 72.25 N ATOM 773 CA LEU B 19 14.923 -2.053 -11.220 1.00 4.10 C ATOM 774 C LEU B 19 16.201 -1.293 -11.580 1.00 44.14 C ATOM 775 O LEU B 19 16.858 -1.610 -12.571 1.00 41.11 O ATOM 776 CB LEU B 19 13.640 -1.311 -11.596 1.00 51.22 C ATOM 777 CG LEU B 19 12.366 -2.157 -11.650 1.00 22.44 C ATOM 778 CD1 LEU B 19 11.128 -1.274 -11.813 1.00 30.20 C ATOM 779 CD2 LEU B 19 12.461 -3.221 -12.745 1.00 24.11 C ATOM 0 H LEU B 19 14.548 -1.633 -9.201 1.00 72.25 H new ATOM 0 HA LEU B 19 14.918 -2.969 -11.811 1.00 4.10 H new ATOM 0 HB2 LEU B 19 13.487 -0.505 -10.879 1.00 51.22 H new ATOM 0 HB3 LEU B 19 13.785 -0.846 -12.571 1.00 51.22 H new ATOM 0 HG LEU B 19 12.263 -2.682 -10.700 1.00 22.44 H new ATOM 0 HD11 LEU B 19 10.237 -1.900 -11.849 1.00 30.20 H new ATOM 0 HD12 LEU B 19 11.056 -0.588 -10.969 1.00 30.20 H new ATOM 0 HD13 LEU B 19 11.208 -0.703 -12.738 1.00 30.20 H new ATOM 0 HD21 LEU B 19 11.543 -3.808 -12.762 1.00 24.11 H new ATOM 0 HD22 LEU B 19 12.600 -2.737 -13.712 1.00 24.11 H new ATOM 0 HD23 LEU B 19 13.308 -3.877 -12.542 1.00 24.11 H new ATOM 791 N GLU B 20 16.517 -0.305 -10.757 1.00 11.32 N ATOM 792 CA GLU B 20 17.704 0.503 -10.976 1.00 64.23 C ATOM 793 C GLU B 20 18.373 0.839 -9.642 1.00 31.01 C ATOM 794 O GLU B 20 17.901 1.706 -8.908 1.00 4.43 O ATOM 795 CB GLU B 20 17.366 1.776 -11.755 1.00 72.12 C ATOM 796 CG GLU B 20 18.614 2.636 -11.969 1.00 34.11 C ATOM 797 CD GLU B 20 18.462 3.523 -13.206 1.00 73.23 C ATOM 798 OE1 GLU B 20 18.134 3.022 -14.293 1.00 24.43 O ATOM 799 OE2 GLU B 20 18.696 4.777 -13.011 1.00 22.30 O ATOM 0 H GLU B 20 15.971 -0.045 -9.936 1.00 11.32 H new ATOM 0 HA GLU B 20 18.406 -0.076 -11.576 1.00 64.23 H new ATOM 0 HB2 GLU B 20 16.932 1.512 -12.719 1.00 72.12 H new ATOM 0 HB3 GLU B 20 16.614 2.349 -11.213 1.00 72.12 H new ATOM 0 HG2 GLU B 20 18.787 3.257 -11.090 1.00 34.11 H new ATOM 0 HG3 GLU B 20 19.488 1.994 -12.082 1.00 34.11 H new ATOM 806 N GLU B 21 19.461 0.133 -9.367 1.00 42.22 N ATOM 807 CA GLU B 21 20.199 0.345 -8.134 1.00 30.14 C ATOM 808 C GLU B 21 20.627 1.809 -8.016 1.00 71.15 C ATOM 809 O GLU B 21 20.771 2.500 -9.024 1.00 52.50 O ATOM 810 CB GLU B 21 21.408 -0.588 -8.051 1.00 20.35 C ATOM 811 CG GLU B 21 22.018 -0.572 -6.647 1.00 52.52 C ATOM 812 CD GLU B 21 23.339 -1.343 -6.615 1.00 32.20 C ATOM 813 OE1 GLU B 21 23.983 -1.515 -7.661 1.00 11.22 O ATOM 814 OE2 GLU B 21 23.691 -1.772 -5.451 1.00 34.44 O ATOM 0 H GLU B 21 19.849 -0.586 -9.978 1.00 42.22 H new ATOM 0 HA GLU B 21 19.542 0.110 -7.296 1.00 30.14 H new ATOM 0 HB2 GLU B 21 21.107 -1.603 -8.309 1.00 20.35 H new ATOM 0 HB3 GLU B 21 22.158 -0.283 -8.781 1.00 20.35 H new ATOM 0 HG2 GLU B 21 22.186 0.458 -6.331 1.00 52.52 H new ATOM 0 HG3 GLU B 21 21.318 -1.013 -5.937 1.00 52.52 H new ATOM 821 N GLY B 22 20.820 2.240 -6.778 1.00 61.43 N ATOM 822 CA GLY B 22 21.229 3.608 -6.516 1.00 43.43 C ATOM 823 C GLY B 22 22.539 3.648 -5.725 1.00 34.13 C ATOM 824 O GLY B 22 23.620 3.552 -6.302 1.00 53.04 O ATOM 0 H GLY B 22 20.700 1.664 -5.945 1.00 61.43 H new ATOM 0 HA2 GLY B 22 21.353 4.141 -7.459 1.00 43.43 H new ATOM 0 HA3 GLY B 22 20.448 4.124 -5.958 1.00 43.43 H new ATOM 828 N GLY B 23 22.397 3.788 -4.415 1.00 52.31 N ATOM 829 CA GLY B 23 23.554 3.841 -3.539 1.00 3.13 C ATOM 830 C GLY B 23 23.129 3.901 -2.070 1.00 41.24 C ATOM 831 O GLY B 23 23.557 4.787 -1.332 1.00 22.44 O ATOM 0 H GLY B 23 21.498 3.866 -3.940 1.00 52.31 H new ATOM 0 HA2 GLY B 23 24.180 2.964 -3.704 1.00 3.13 H new ATOM 0 HA3 GLY B 23 24.159 4.715 -3.782 1.00 3.13 H new ATOM 835 N GLY B 24 22.289 2.949 -1.692 1.00 23.24 N ATOM 836 CA GLY B 24 21.801 2.882 -0.324 1.00 52.44 C ATOM 837 C GLY B 24 21.161 1.523 -0.037 1.00 22.35 C ATOM 838 O GLY B 24 21.341 0.574 -0.798 1.00 70.14 O ATOM 0 H GLY B 24 21.934 2.218 -2.308 1.00 23.24 H new ATOM 0 HA2 GLY B 24 22.625 3.054 0.369 1.00 52.44 H new ATOM 0 HA3 GLY B 24 21.072 3.674 -0.155 1.00 52.44 H new ATOM 842 N THR B 25 20.428 1.472 1.065 1.00 34.22 N ATOM 843 CA THR B 25 19.760 0.244 1.464 1.00 20.11 C ATOM 844 C THR B 25 18.263 0.490 1.660 1.00 70.22 C ATOM 845 O THR B 25 17.841 1.623 1.885 1.00 65.41 O ATOM 846 CB THR B 25 20.458 -0.288 2.718 1.00 74.11 C ATOM 847 OG1 THR B 25 21.705 -0.783 2.238 1.00 41.31 O ATOM 848 CG2 THR B 25 19.764 -1.525 3.293 1.00 2.32 C ATOM 0 H THR B 25 20.282 2.261 1.695 1.00 34.22 H new ATOM 0 HA THR B 25 19.833 -0.516 0.686 1.00 20.11 H new ATOM 0 HB THR B 25 20.491 0.496 3.475 1.00 74.11 H new ATOM 0 HG1 THR B 25 22.223 -1.145 2.987 1.00 41.31 H new ATOM 0 HG21 THR B 25 20.299 -1.862 4.181 1.00 2.32 H new ATOM 0 HG22 THR B 25 18.737 -1.275 3.561 1.00 2.32 H new ATOM 0 HG23 THR B 25 19.761 -2.320 2.547 1.00 2.32 H new ATOM 856 N LEU B 26 17.501 -0.591 1.567 1.00 42.42 N ATOM 857 CA LEU B 26 16.061 -0.506 1.731 1.00 15.50 C ATOM 858 C LEU B 26 15.692 -0.879 3.169 1.00 62.21 C ATOM 859 O LEU B 26 15.189 -1.973 3.420 1.00 31.21 O ATOM 860 CB LEU B 26 15.350 -1.354 0.674 1.00 32.42 C ATOM 861 CG LEU B 26 15.974 -1.347 -0.722 1.00 25.21 C ATOM 862 CD1 LEU B 26 15.516 -2.560 -1.535 1.00 23.34 C ATOM 863 CD2 LEU B 26 15.685 -0.031 -1.446 1.00 32.41 C ATOM 0 H LEU B 26 17.855 -1.529 1.380 1.00 42.42 H new ATOM 0 HA LEU B 26 15.719 0.516 1.569 1.00 15.50 H new ATOM 0 HB2 LEU B 26 15.312 -2.384 1.028 1.00 32.42 H new ATOM 0 HB3 LEU B 26 14.320 -1.008 0.592 1.00 32.42 H new ATOM 0 HG LEU B 26 17.056 -1.423 -0.611 1.00 25.21 H new ATOM 0 HD11 LEU B 26 15.975 -2.530 -2.523 1.00 23.34 H new ATOM 0 HD12 LEU B 26 15.816 -3.475 -1.024 1.00 23.34 H new ATOM 0 HD13 LEU B 26 14.431 -2.540 -1.638 1.00 23.34 H new ATOM 0 HD21 LEU B 26 16.140 -0.053 -2.436 1.00 32.41 H new ATOM 0 HD22 LEU B 26 14.608 0.101 -1.545 1.00 32.41 H new ATOM 0 HD23 LEU B 26 16.101 0.798 -0.874 1.00 32.41 H new ATOM 875 N VAL B 27 15.958 0.051 4.074 1.00 53.23 N ATOM 876 CA VAL B 27 15.661 -0.167 5.479 1.00 13.44 C ATOM 877 C VAL B 27 14.148 -0.295 5.663 1.00 14.50 C ATOM 878 O VAL B 27 13.424 0.698 5.599 1.00 3.51 O ATOM 879 CB VAL B 27 16.273 0.953 6.323 1.00 13.30 C ATOM 880 CG1 VAL B 27 15.918 0.782 7.802 1.00 42.33 C ATOM 881 CG2 VAL B 27 17.788 1.021 6.127 1.00 25.23 C ATOM 0 H VAL B 27 16.376 0.957 3.862 1.00 53.23 H new ATOM 0 HA VAL B 27 16.110 -1.099 5.824 1.00 13.44 H new ATOM 0 HB VAL B 27 15.849 1.898 5.984 1.00 13.30 H new ATOM 0 HG11 VAL B 27 16.365 1.591 8.379 1.00 42.33 H new ATOM 0 HG12 VAL B 27 14.835 0.807 7.921 1.00 42.33 H new ATOM 0 HG13 VAL B 27 16.301 -0.174 8.160 1.00 42.33 H new ATOM 0 HG21 VAL B 27 18.198 1.825 6.738 1.00 25.23 H new ATOM 0 HG22 VAL B 27 18.236 0.073 6.426 1.00 25.23 H new ATOM 0 HG23 VAL B 27 18.011 1.213 5.077 1.00 25.23 H new ATOM 891 N CYS B 28 13.712 -1.526 5.887 1.00 44.42 N ATOM 892 CA CYS B 28 12.297 -1.796 6.080 1.00 61.25 C ATOM 893 C CYS B 28 12.112 -2.419 7.465 1.00 73.42 C ATOM 894 O CYS B 28 12.802 -3.375 7.816 1.00 21.24 O ATOM 895 CB CYS B 28 11.736 -2.690 4.972 1.00 1.23 C ATOM 896 SG CYS B 28 9.913 -2.852 4.966 1.00 62.21 S ATOM 0 H CYS B 28 14.314 -2.348 5.939 1.00 44.42 H new ATOM 0 HA CYS B 28 11.735 -0.864 6.024 1.00 61.25 H new ATOM 0 HB2 CYS B 28 12.055 -2.293 4.008 1.00 1.23 H new ATOM 0 HB3 CYS B 28 12.175 -3.683 5.069 1.00 1.23 H new ATOM 0 HG CYS B 28 9.413 -2.098 4.032 1.00 62.21 H new ATOM 901 N CYS B 29 11.176 -1.854 8.212 1.00 2.04 N ATOM 902 CA CYS B 29 10.892 -2.342 9.551 1.00 53.30 C ATOM 903 C CYS B 29 12.147 -2.160 10.406 1.00 73.11 C ATOM 904 O CYS B 29 12.412 -2.958 11.304 1.00 61.32 O ATOM 905 CB CYS B 29 10.418 -3.797 9.534 1.00 65.10 C ATOM 906 SG CYS B 29 8.717 -4.044 8.909 1.00 55.31 S ATOM 0 H CYS B 29 10.604 -1.063 7.916 1.00 2.04 H new ATOM 0 HA CYS B 29 10.073 -1.767 9.984 1.00 53.30 H new ATOM 0 HB2 CYS B 29 11.104 -4.380 8.920 1.00 65.10 H new ATOM 0 HB3 CYS B 29 10.479 -4.196 10.547 1.00 65.10 H new ATOM 0 HG CYS B 29 8.627 -5.212 8.345 1.00 55.31 H new ATOM 911 N GLY B 30 12.887 -1.104 10.098 1.00 73.31 N ATOM 912 CA GLY B 30 14.108 -0.808 10.827 1.00 45.22 C ATOM 913 C GLY B 30 15.170 -1.880 10.576 1.00 24.41 C ATOM 914 O GLY B 30 16.101 -2.033 11.366 1.00 72.04 O ATOM 0 H GLY B 30 12.664 -0.443 9.354 1.00 73.31 H new ATOM 0 HA2 GLY B 30 14.490 0.166 10.522 1.00 45.22 H new ATOM 0 HA3 GLY B 30 13.893 -0.747 11.894 1.00 45.22 H new ATOM 918 N GLU B 31 14.997 -2.594 9.473 1.00 15.13 N ATOM 919 CA GLU B 31 15.929 -3.646 9.108 1.00 21.54 C ATOM 920 C GLU B 31 16.191 -3.625 7.601 1.00 75.01 C ATOM 921 O GLU B 31 15.260 -3.725 6.804 1.00 73.13 O ATOM 922 CB GLU B 31 15.412 -5.015 9.555 1.00 31.52 C ATOM 923 CG GLU B 31 16.557 -5.896 10.060 1.00 31.51 C ATOM 924 CD GLU B 31 16.020 -7.158 10.737 1.00 23.05 C ATOM 925 OE1 GLU B 31 15.328 -7.962 10.093 1.00 4.54 O ATOM 926 OE2 GLU B 31 16.346 -7.291 11.978 1.00 71.50 O ATOM 0 H GLU B 31 14.224 -2.464 8.820 1.00 15.13 H new ATOM 0 HA GLU B 31 16.872 -3.463 9.623 1.00 21.54 H new ATOM 0 HB2 GLU B 31 14.671 -4.888 10.344 1.00 31.52 H new ATOM 0 HB3 GLU B 31 14.910 -5.507 8.722 1.00 31.52 H new ATOM 0 HG2 GLU B 31 17.202 -6.173 9.226 1.00 31.51 H new ATOM 0 HG3 GLU B 31 17.170 -5.334 10.765 1.00 31.51 H new ATOM 933 N ASP B 32 17.464 -3.492 7.256 1.00 73.53 N ATOM 934 CA ASP B 32 17.859 -3.457 5.859 1.00 45.52 C ATOM 935 C ASP B 32 17.400 -4.742 5.169 1.00 53.42 C ATOM 936 O ASP B 32 17.899 -5.825 5.468 1.00 1.14 O ATOM 937 CB ASP B 32 19.380 -3.364 5.720 1.00 41.02 C ATOM 938 CG ASP B 32 20.174 -4.105 6.798 1.00 65.34 C ATOM 939 OD1 ASP B 32 19.728 -5.134 7.325 1.00 62.13 O ATOM 940 OD2 ASP B 32 21.314 -3.577 7.095 1.00 34.43 O ATOM 0 H ASP B 32 18.234 -3.407 7.920 1.00 73.53 H new ATOM 0 HA ASP B 32 17.399 -2.581 5.401 1.00 45.52 H new ATOM 0 HB2 ASP B 32 19.665 -3.758 4.745 1.00 41.02 H new ATOM 0 HB3 ASP B 32 19.668 -2.313 5.736 1.00 41.02 H new ATOM 945 N MET B 33 16.452 -4.579 4.257 1.00 34.53 N ATOM 946 CA MET B 33 15.918 -5.714 3.522 1.00 11.43 C ATOM 947 C MET B 33 17.040 -6.649 3.067 1.00 53.42 C ATOM 948 O MET B 33 18.107 -6.192 2.659 1.00 55.12 O ATOM 949 CB MET B 33 15.144 -5.213 2.302 1.00 41.13 C ATOM 950 CG MET B 33 14.033 -6.192 1.917 1.00 53.32 C ATOM 951 SD MET B 33 12.779 -5.349 0.966 1.00 12.15 S ATOM 952 CE MET B 33 12.406 -3.999 2.072 1.00 13.34 C ATOM 0 H MET B 33 16.040 -3.679 4.010 1.00 34.53 H new ATOM 0 HA MET B 33 15.252 -6.270 4.182 1.00 11.43 H new ATOM 0 HB2 MET B 33 14.713 -4.235 2.517 1.00 41.13 H new ATOM 0 HB3 MET B 33 15.826 -5.083 1.462 1.00 41.13 H new ATOM 0 HG2 MET B 33 14.448 -7.016 1.337 1.00 53.32 H new ATOM 0 HG3 MET B 33 13.591 -6.625 2.815 1.00 53.32 H new ATOM 0 HE1 MET B 33 11.333 -3.807 2.062 1.00 13.34 H new ATOM 0 HE2 MET B 33 12.719 -4.260 3.083 1.00 13.34 H new ATOM 0 HE3 MET B 33 12.938 -3.105 1.747 1.00 13.34 H new ATOM 962 N VAL B 34 16.761 -7.941 3.153 1.00 12.11 N ATOM 963 CA VAL B 34 17.733 -8.945 2.755 1.00 33.33 C ATOM 964 C VAL B 34 17.625 -9.184 1.249 1.00 62.34 C ATOM 965 O VAL B 34 16.603 -8.874 0.638 1.00 31.13 O ATOM 966 CB VAL B 34 17.536 -10.219 3.578 1.00 31.11 C ATOM 967 CG1 VAL B 34 17.073 -9.889 4.999 1.00 4.02 C ATOM 968 CG2 VAL B 34 16.555 -11.171 2.890 1.00 31.04 C ATOM 0 H VAL B 34 15.875 -8.316 3.493 1.00 12.11 H new ATOM 0 HA VAL B 34 18.746 -8.597 2.957 1.00 33.33 H new ATOM 0 HB VAL B 34 18.500 -10.723 3.648 1.00 31.11 H new ATOM 0 HG11 VAL B 34 16.941 -10.813 5.562 1.00 4.02 H new ATOM 0 HG12 VAL B 34 17.822 -9.268 5.491 1.00 4.02 H new ATOM 0 HG13 VAL B 34 16.126 -9.351 4.957 1.00 4.02 H new ATOM 0 HG21 VAL B 34 16.433 -12.069 3.496 1.00 31.04 H new ATOM 0 HG22 VAL B 34 15.590 -10.678 2.774 1.00 31.04 H new ATOM 0 HG23 VAL B 34 16.942 -11.446 1.909 1.00 31.04 H new ATOM 978 N LYS B 35 18.695 -9.733 0.691 1.00 74.23 N ATOM 979 CA LYS B 35 18.732 -10.017 -0.734 1.00 20.30 C ATOM 980 C LYS B 35 18.327 -11.473 -0.970 1.00 70.53 C ATOM 981 O LYS B 35 18.572 -12.335 -0.127 1.00 32.13 O ATOM 982 CB LYS B 35 20.102 -9.659 -1.315 1.00 74.40 C ATOM 983 CG LYS B 35 19.955 -8.852 -2.606 1.00 73.14 C ATOM 984 CD LYS B 35 20.671 -7.505 -2.496 1.00 1.31 C ATOM 985 CE LYS B 35 22.172 -7.659 -2.747 1.00 42.04 C ATOM 986 NZ LYS B 35 22.682 -6.528 -3.555 1.00 15.31 N ATOM 0 H LYS B 35 19.542 -9.988 1.199 1.00 74.23 H new ATOM 0 HA LYS B 35 18.012 -9.395 -1.266 1.00 20.30 H new ATOM 0 HB2 LYS B 35 20.672 -9.084 -0.585 1.00 74.40 H new ATOM 0 HB3 LYS B 35 20.666 -10.570 -1.514 1.00 74.40 H new ATOM 0 HG2 LYS B 35 20.365 -9.419 -3.442 1.00 73.14 H new ATOM 0 HG3 LYS B 35 18.898 -8.690 -2.819 1.00 73.14 H new ATOM 0 HD2 LYS B 35 20.248 -6.805 -3.216 1.00 1.31 H new ATOM 0 HD3 LYS B 35 20.506 -7.081 -1.505 1.00 1.31 H new ATOM 0 HE2 LYS B 35 22.703 -7.703 -1.796 1.00 42.04 H new ATOM 0 HE3 LYS B 35 22.366 -8.599 -3.264 1.00 42.04 H new ATOM 0 HZ1 LYS B 35 23.698 -6.401 -3.372 1.00 15.31 H new ATOM 0 HZ2 LYS B 35 22.535 -6.729 -4.565 1.00 15.31 H new ATOM 0 HZ3 LYS B 35 22.172 -5.659 -3.297 1.00 15.31 H new ATOM 999 N GLN B 36 17.713 -11.705 -2.122 1.00 14.52 N ATOM 1000 CA GLN B 36 17.271 -13.042 -2.479 1.00 54.55 C ATOM 1001 C GLN B 36 18.070 -13.562 -3.675 1.00 61.41 C ATOM 1002 O GLN B 36 18.655 -14.643 -3.612 1.00 54.44 O ATOM 1003 CB GLN B 36 15.769 -13.062 -2.773 1.00 20.24 C ATOM 1004 CG GLN B 36 14.988 -12.319 -1.686 1.00 42.14 C ATOM 1005 CD GLN B 36 14.901 -13.152 -0.406 1.00 34.30 C ATOM 1006 OE1 GLN B 36 14.059 -14.023 -0.257 1.00 2.32 O ATOM 1007 NE2 GLN B 36 15.816 -12.839 0.507 1.00 42.30 N ATOM 0 H GLN B 36 17.512 -10.989 -2.820 1.00 14.52 H new ATOM 0 HA GLN B 36 17.451 -13.703 -1.631 1.00 54.55 H new ATOM 0 HB2 GLN B 36 15.578 -12.601 -3.742 1.00 20.24 H new ATOM 0 HB3 GLN B 36 15.421 -14.093 -2.836 1.00 20.24 H new ATOM 0 HG2 GLN B 36 15.473 -11.367 -1.472 1.00 42.14 H new ATOM 0 HG3 GLN B 36 13.984 -12.092 -2.045 1.00 42.14 H new ATOM 0 HE21 GLN B 36 16.492 -12.099 0.319 1.00 42.30 H new ATOM 0 HE22 GLN B 36 15.842 -13.339 1.396 1.00 42.30 H new