USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 466 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 9 CYS SG : rot 124:sc= -1.44! USER MOD Set 1.2: B 12 CYS SG : rot -72:sc= -2.13! USER MOD Set 1.3: B 28 CYS SG : rot 109:sc= 0.829 USER MOD Set 1.4: B 29 CYS SG : rot -36:sc= -6.95! USER MOD Set 2.1: A 9 CYS SG : rot 6:sc= -0.744 USER MOD Set 2.2: A 12 CYS SG : rot -53:sc= 0.81 USER MOD Set 2.3: A 28 CYS SG : rot -114:sc= 0.463 USER MOD Set 2.4: A 29 CYS SG : rot 59:sc= 0.0953 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.978 K(o=-0.98,f=-0.3) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 178:sc= -3.88 (180deg=-4.07) USER MOD Single : A 35 LYS NZ :NH3+ 152:sc= 0.118 (180deg=0.00483) USER MOD Single : A 36 GLN : amide:sc= -3.83! K(o=-3.8!,f=-2.3) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 LYS NZ :NH3+ -170:sc= -2.53! (180deg=-3.23!) USER MOD Single : B 14 GLN : amide:sc= -1.87 K(o=-1.9,f=-1.4!) USER MOD Single : B 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 158:sc= -4.9! (180deg=-7.32!) USER MOD Single : B 35 LYS NZ :NH3+ -145:sc= 0.442 (180deg=-1.06!) USER MOD Single : B 36 GLN : amide:sc= -5.29! K(o=-5.3!,f=-3.4) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 3.901 4.914 -1.629 1.00 53.34 N ATOM 26 CA GLU A 3 3.958 5.691 -2.855 1.00 51.34 C ATOM 27 C GLU A 3 5.301 5.480 -3.556 1.00 64.13 C ATOM 28 O GLU A 3 6.355 5.586 -2.931 1.00 62.23 O ATOM 29 CB GLU A 3 3.713 7.176 -2.577 1.00 31.25 C ATOM 30 CG GLU A 3 3.792 7.997 -3.866 1.00 24.34 C ATOM 31 CD GLU A 3 3.579 9.484 -3.583 1.00 12.32 C ATOM 32 OE1 GLU A 3 3.713 9.922 -2.430 1.00 64.34 O ATOM 33 OE2 GLU A 3 3.263 10.196 -4.611 1.00 32.52 O ATOM 0 HA GLU A 3 3.165 5.344 -3.518 1.00 51.34 H new ATOM 0 HB2 GLU A 3 2.733 7.307 -2.118 1.00 31.25 H new ATOM 0 HB3 GLU A 3 4.451 7.542 -1.863 1.00 31.25 H new ATOM 0 HG2 GLU A 3 4.764 7.848 -4.337 1.00 24.34 H new ATOM 0 HG3 GLU A 3 3.039 7.646 -4.572 1.00 24.34 H new ATOM 40 N GLY A 4 5.220 5.184 -4.845 1.00 21.01 N ATOM 41 CA GLY A 4 6.417 4.956 -5.638 1.00 51.52 C ATOM 42 C GLY A 4 6.755 3.466 -5.704 1.00 63.30 C ATOM 43 O GLY A 4 7.888 3.095 -6.010 1.00 13.33 O ATOM 0 H GLY A 4 4.344 5.097 -5.360 1.00 21.01 H new ATOM 0 HA2 GLY A 4 6.269 5.344 -6.646 1.00 51.52 H new ATOM 0 HA3 GLY A 4 7.254 5.504 -5.205 1.00 51.52 H new ATOM 47 N ASP A 5 5.752 2.650 -5.413 1.00 41.53 N ATOM 48 CA ASP A 5 5.929 1.209 -5.437 1.00 71.40 C ATOM 49 C ASP A 5 5.430 0.659 -6.775 1.00 12.53 C ATOM 50 O ASP A 5 4.541 1.240 -7.395 1.00 52.12 O ATOM 51 CB ASP A 5 5.125 0.537 -4.321 1.00 60.44 C ATOM 52 CG ASP A 5 5.874 0.362 -3.000 1.00 24.44 C ATOM 53 OD1 ASP A 5 6.638 1.242 -2.576 1.00 53.51 O ATOM 54 OD2 ASP A 5 5.648 -0.751 -2.388 1.00 33.45 O ATOM 0 H ASP A 5 4.814 2.960 -5.159 1.00 41.53 H new ATOM 0 HA ASP A 5 6.989 0.998 -5.297 1.00 71.40 H new ATOM 0 HB2 ASP A 5 4.226 1.125 -4.136 1.00 60.44 H new ATOM 0 HB3 ASP A 5 4.798 -0.443 -4.669 1.00 60.44 H new ATOM 59 N VAL A 6 6.025 -0.453 -7.180 1.00 44.54 N ATOM 60 CA VAL A 6 5.653 -1.087 -8.434 1.00 35.31 C ATOM 61 C VAL A 6 4.993 -2.436 -8.141 1.00 40.43 C ATOM 62 O VAL A 6 5.448 -3.177 -7.273 1.00 34.35 O ATOM 63 CB VAL A 6 6.877 -1.204 -9.344 1.00 53.25 C ATOM 64 CG1 VAL A 6 6.627 -2.209 -10.471 1.00 72.30 C ATOM 65 CG2 VAL A 6 7.274 0.162 -9.907 1.00 2.21 C ATOM 0 H VAL A 6 6.762 -0.932 -6.662 1.00 44.54 H new ATOM 0 HA VAL A 6 4.924 -0.478 -8.970 1.00 35.31 H new ATOM 0 HB VAL A 6 7.708 -1.573 -8.743 1.00 53.25 H new ATOM 0 HG11 VAL A 6 7.512 -2.274 -11.104 1.00 72.30 H new ATOM 0 HG12 VAL A 6 6.414 -3.189 -10.044 1.00 72.30 H new ATOM 0 HG13 VAL A 6 5.777 -1.881 -11.069 1.00 72.30 H new ATOM 0 HG21 VAL A 6 8.147 0.051 -10.550 1.00 2.21 H new ATOM 0 HG22 VAL A 6 6.446 0.571 -10.486 1.00 2.21 H new ATOM 0 HG23 VAL A 6 7.512 0.838 -9.086 1.00 2.21 H new ATOM 75 N TYR A 7 3.931 -2.713 -8.885 1.00 25.34 N ATOM 76 CA TYR A 7 3.205 -3.960 -8.717 1.00 11.53 C ATOM 77 C TYR A 7 3.024 -4.675 -10.057 1.00 3.35 C ATOM 78 O TYR A 7 2.705 -4.044 -11.063 1.00 33.11 O ATOM 79 CB TYR A 7 1.830 -3.575 -8.168 1.00 35.12 C ATOM 80 CG TYR A 7 1.765 -3.508 -6.640 1.00 25.23 C ATOM 81 CD1 TYR A 7 2.524 -2.579 -5.959 1.00 4.04 C ATOM 82 CD2 TYR A 7 0.949 -4.376 -5.945 1.00 13.02 C ATOM 83 CE1 TYR A 7 2.464 -2.515 -4.521 1.00 71.23 C ATOM 84 CE2 TYR A 7 0.889 -4.313 -4.508 1.00 55.22 C ATOM 85 CZ TYR A 7 1.649 -3.385 -3.867 1.00 11.14 C ATOM 86 OH TYR A 7 1.593 -3.325 -2.509 1.00 74.32 O ATOM 0 H TYR A 7 3.557 -2.095 -9.605 1.00 25.34 H new ATOM 0 HA TYR A 7 3.747 -4.634 -8.054 1.00 11.53 H new ATOM 0 HB2 TYR A 7 1.546 -2.605 -8.576 1.00 35.12 H new ATOM 0 HB3 TYR A 7 1.094 -4.297 -8.521 1.00 35.12 H new ATOM 0 HD1 TYR A 7 3.163 -1.900 -6.504 1.00 4.04 H new ATOM 0 HD2 TYR A 7 0.355 -5.103 -6.479 1.00 13.02 H new ATOM 0 HE1 TYR A 7 3.053 -1.793 -3.975 1.00 71.23 H new ATOM 0 HE2 TYR A 7 0.255 -4.987 -3.952 1.00 55.22 H new ATOM 0 HH TYR A 7 0.969 -4.004 -2.177 1.00 74.32 H new ATOM 96 N LYS A 8 3.237 -5.982 -10.028 1.00 0.15 N ATOM 97 CA LYS A 8 3.103 -6.789 -11.228 1.00 32.23 C ATOM 98 C LYS A 8 2.031 -7.857 -11.001 1.00 72.45 C ATOM 99 O LYS A 8 1.703 -8.181 -9.861 1.00 12.21 O ATOM 100 CB LYS A 8 4.459 -7.360 -11.646 1.00 11.52 C ATOM 101 CG LYS A 8 4.293 -8.446 -12.710 1.00 22.21 C ATOM 102 CD LYS A 8 5.644 -9.060 -13.082 1.00 42.24 C ATOM 103 CE LYS A 8 5.496 -10.055 -14.235 1.00 53.35 C ATOM 104 NZ LYS A 8 6.697 -10.914 -14.337 1.00 60.21 N ATOM 0 H LYS A 8 3.502 -6.502 -9.192 1.00 0.15 H new ATOM 0 HA LYS A 8 2.771 -6.174 -12.065 1.00 32.23 H new ATOM 0 HB2 LYS A 8 5.090 -6.560 -12.033 1.00 11.52 H new ATOM 0 HB3 LYS A 8 4.967 -7.774 -10.775 1.00 11.52 H new ATOM 0 HG2 LYS A 8 3.626 -9.224 -12.340 1.00 22.21 H new ATOM 0 HG3 LYS A 8 3.825 -8.021 -13.598 1.00 22.21 H new ATOM 0 HD2 LYS A 8 6.340 -8.271 -13.365 1.00 42.24 H new ATOM 0 HD3 LYS A 8 6.069 -9.564 -12.214 1.00 42.24 H new ATOM 0 HE2 LYS A 8 4.612 -10.673 -14.078 1.00 53.35 H new ATOM 0 HE3 LYS A 8 5.347 -9.516 -15.171 1.00 53.35 H new ATOM 0 HZ1 LYS A 8 6.579 -11.583 -15.124 1.00 60.21 H new ATOM 0 HZ2 LYS A 8 7.534 -10.321 -14.508 1.00 60.21 H new ATOM 0 HZ3 LYS A 8 6.822 -11.442 -13.450 1.00 60.21 H new ATOM 117 N CYS A 9 1.514 -8.375 -12.106 1.00 13.43 N ATOM 118 CA CYS A 9 0.485 -9.399 -12.042 1.00 21.34 C ATOM 119 C CYS A 9 1.151 -10.762 -12.240 1.00 3.14 C ATOM 120 O CYS A 9 1.904 -10.958 -13.193 1.00 3.43 O ATOM 121 CB CYS A 9 -0.624 -9.153 -13.067 1.00 70.12 C ATOM 122 SG CYS A 9 -2.012 -10.346 -12.998 1.00 15.52 S ATOM 0 H CYS A 9 1.789 -8.105 -13.050 1.00 13.43 H new ATOM 0 HA CYS A 9 0.001 -9.370 -11.066 1.00 21.34 H new ATOM 0 HB2 CYS A 9 -1.019 -8.148 -12.919 1.00 70.12 H new ATOM 0 HB3 CYS A 9 -0.189 -9.181 -14.066 1.00 70.12 H new ATOM 0 HG CYS A 9 -1.850 -11.143 -11.984 1.00 15.52 H new ATOM 127 N GLU A 10 0.851 -11.671 -11.323 1.00 42.45 N ATOM 128 CA GLU A 10 1.413 -13.010 -11.384 1.00 75.44 C ATOM 129 C GLU A 10 0.528 -13.917 -12.244 1.00 33.35 C ATOM 130 O GLU A 10 0.391 -15.105 -11.959 1.00 33.51 O ATOM 131 CB GLU A 10 1.596 -13.593 -9.982 1.00 42.40 C ATOM 132 CG GLU A 10 2.881 -13.070 -9.336 1.00 24.10 C ATOM 133 CD GLU A 10 4.117 -13.647 -10.028 1.00 32.43 C ATOM 134 OE1 GLU A 10 4.010 -14.184 -11.140 1.00 45.24 O ATOM 135 OE2 GLU A 10 5.219 -13.525 -9.368 1.00 21.10 O ATOM 0 H GLU A 10 0.226 -11.506 -10.534 1.00 42.45 H new ATOM 0 HA GLU A 10 2.398 -12.949 -11.847 1.00 75.44 H new ATOM 0 HB2 GLU A 10 0.739 -13.332 -9.361 1.00 42.40 H new ATOM 0 HB3 GLU A 10 1.629 -14.681 -10.038 1.00 42.40 H new ATOM 0 HG2 GLU A 10 2.903 -11.982 -9.392 1.00 24.10 H new ATOM 0 HG3 GLU A 10 2.895 -13.335 -8.279 1.00 24.10 H new ATOM 142 N LEU A 11 -0.049 -13.321 -13.276 1.00 52.25 N ATOM 143 CA LEU A 11 -0.916 -14.060 -14.178 1.00 41.42 C ATOM 144 C LEU A 11 -0.620 -13.643 -15.620 1.00 43.50 C ATOM 145 O LEU A 11 0.055 -14.365 -16.353 1.00 21.41 O ATOM 146 CB LEU A 11 -2.382 -13.884 -13.776 1.00 40.05 C ATOM 147 CG LEU A 11 -2.827 -14.633 -12.519 1.00 1.20 C ATOM 148 CD1 LEU A 11 -4.326 -14.447 -12.271 1.00 64.52 C ATOM 149 CD2 LEU A 11 -2.438 -16.111 -12.593 1.00 44.43 C ATOM 0 H LEU A 11 0.067 -12.335 -13.508 1.00 52.25 H new ATOM 0 HA LEU A 11 -0.716 -15.129 -14.108 1.00 41.42 H new ATOM 0 HB2 LEU A 11 -2.572 -12.821 -13.628 1.00 40.05 H new ATOM 0 HB3 LEU A 11 -3.008 -14.207 -14.608 1.00 40.05 H new ATOM 0 HG LEU A 11 -2.303 -14.205 -11.664 1.00 1.20 H new ATOM 0 HD11 LEU A 11 -4.616 -14.990 -11.371 1.00 64.52 H new ATOM 0 HD12 LEU A 11 -4.545 -13.387 -12.142 1.00 64.52 H new ATOM 0 HD13 LEU A 11 -4.886 -14.832 -13.123 1.00 64.52 H new ATOM 0 HD21 LEU A 11 -2.766 -16.619 -11.687 1.00 44.43 H new ATOM 0 HD22 LEU A 11 -2.915 -16.570 -13.459 1.00 44.43 H new ATOM 0 HD23 LEU A 11 -1.355 -16.198 -12.686 1.00 44.43 H new ATOM 161 N CYS A 12 -1.137 -12.480 -15.984 1.00 53.51 N ATOM 162 CA CYS A 12 -0.937 -11.957 -17.325 1.00 45.03 C ATOM 163 C CYS A 12 0.531 -11.547 -17.466 1.00 74.11 C ATOM 164 O CYS A 12 1.183 -11.892 -18.450 1.00 20.03 O ATOM 165 CB CYS A 12 -1.886 -10.797 -17.629 1.00 13.13 C ATOM 166 SG CYS A 12 -1.787 -9.398 -16.454 1.00 43.50 S ATOM 0 H CYS A 12 -1.695 -11.884 -15.373 1.00 53.51 H new ATOM 0 HA CYS A 12 -1.170 -12.730 -18.058 1.00 45.03 H new ATOM 0 HB2 CYS A 12 -1.675 -10.426 -18.632 1.00 13.13 H new ATOM 0 HB3 CYS A 12 -2.908 -11.175 -17.637 1.00 13.13 H new ATOM 0 HG CYS A 12 -1.922 -9.841 -15.239 1.00 43.50 H new ATOM 171 N GLY A 13 1.005 -10.816 -16.469 1.00 21.14 N ATOM 172 CA GLY A 13 2.384 -10.354 -16.469 1.00 72.43 C ATOM 173 C GLY A 13 2.457 -8.850 -16.738 1.00 63.22 C ATOM 174 O GLY A 13 3.355 -8.386 -17.441 1.00 53.42 O ATOM 0 H GLY A 13 0.460 -10.532 -15.655 1.00 21.14 H new ATOM 0 HA2 GLY A 13 2.847 -10.578 -15.508 1.00 72.43 H new ATOM 0 HA3 GLY A 13 2.951 -10.891 -17.229 1.00 72.43 H new ATOM 178 N GLN A 14 1.504 -8.131 -16.166 1.00 11.01 N ATOM 179 CA GLN A 14 1.450 -6.689 -16.336 1.00 3.14 C ATOM 180 C GLN A 14 2.118 -5.989 -15.149 1.00 60.53 C ATOM 181 O GLN A 14 1.944 -6.402 -14.003 1.00 45.03 O ATOM 182 CB GLN A 14 0.008 -6.211 -16.512 1.00 34.54 C ATOM 183 CG GLN A 14 -0.087 -4.690 -16.371 1.00 30.11 C ATOM 184 CD GLN A 14 -1.282 -4.141 -17.154 1.00 4.34 C ATOM 185 OE1 GLN A 14 -1.146 -3.334 -18.058 1.00 72.00 O ATOM 186 NE2 GLN A 14 -2.457 -4.623 -16.756 1.00 44.14 N ATOM 0 H GLN A 14 0.762 -8.520 -15.584 1.00 11.01 H new ATOM 0 HA GLN A 14 1.997 -6.429 -17.242 1.00 3.14 H new ATOM 0 HB2 GLN A 14 -0.362 -6.513 -17.492 1.00 34.54 H new ATOM 0 HB3 GLN A 14 -0.631 -6.689 -15.769 1.00 34.54 H new ATOM 0 HG2 GLN A 14 -0.184 -4.424 -15.318 1.00 30.11 H new ATOM 0 HG3 GLN A 14 0.832 -4.229 -16.733 1.00 30.11 H new ATOM 0 HE21 GLN A 14 -2.499 -5.297 -15.992 1.00 44.14 H new ATOM 0 HE22 GLN A 14 -3.315 -4.318 -17.215 1.00 44.14 H new ATOM 195 N VAL A 15 2.868 -4.944 -15.466 1.00 63.33 N ATOM 196 CA VAL A 15 3.563 -4.184 -14.440 1.00 63.14 C ATOM 197 C VAL A 15 3.041 -2.746 -14.436 1.00 21.01 C ATOM 198 O VAL A 15 2.866 -2.142 -15.493 1.00 74.23 O ATOM 199 CB VAL A 15 5.075 -4.271 -14.660 1.00 3.21 C ATOM 200 CG1 VAL A 15 5.829 -3.437 -13.621 1.00 14.01 C ATOM 201 CG2 VAL A 15 5.549 -5.726 -14.645 1.00 2.43 C ATOM 0 H VAL A 15 3.010 -4.606 -16.418 1.00 63.33 H new ATOM 0 HA VAL A 15 3.367 -4.604 -13.453 1.00 63.14 H new ATOM 0 HB VAL A 15 5.295 -3.858 -15.645 1.00 3.21 H new ATOM 0 HG11 VAL A 15 6.901 -3.516 -13.800 1.00 14.01 H new ATOM 0 HG12 VAL A 15 5.524 -2.394 -13.701 1.00 14.01 H new ATOM 0 HG13 VAL A 15 5.600 -3.807 -12.622 1.00 14.01 H new ATOM 0 HG21 VAL A 15 6.627 -5.759 -14.804 1.00 2.43 H new ATOM 0 HG22 VAL A 15 5.310 -6.177 -13.682 1.00 2.43 H new ATOM 0 HG23 VAL A 15 5.048 -6.280 -15.439 1.00 2.43 H new ATOM 211 N VAL A 16 2.807 -2.239 -13.235 1.00 61.13 N ATOM 212 CA VAL A 16 2.309 -0.883 -13.079 1.00 35.24 C ATOM 213 C VAL A 16 2.961 -0.242 -11.852 1.00 25.33 C ATOM 214 O VAL A 16 3.518 -0.939 -11.006 1.00 20.54 O ATOM 215 CB VAL A 16 0.780 -0.893 -13.007 1.00 25.03 C ATOM 216 CG1 VAL A 16 0.170 -1.246 -14.365 1.00 12.32 C ATOM 217 CG2 VAL A 16 0.289 -1.850 -11.919 1.00 21.41 C ATOM 0 H VAL A 16 2.953 -2.743 -12.360 1.00 61.13 H new ATOM 0 HA VAL A 16 2.577 -0.276 -13.944 1.00 35.24 H new ATOM 0 HB VAL A 16 0.450 0.112 -12.743 1.00 25.03 H new ATOM 0 HG11 VAL A 16 -0.917 -1.246 -14.287 1.00 12.32 H new ATOM 0 HG12 VAL A 16 0.480 -0.509 -15.106 1.00 12.32 H new ATOM 0 HG13 VAL A 16 0.512 -2.235 -14.672 1.00 12.32 H new ATOM 0 HG21 VAL A 16 -0.801 -1.838 -11.889 1.00 21.41 H new ATOM 0 HG22 VAL A 16 0.635 -2.860 -12.139 1.00 21.41 H new ATOM 0 HG23 VAL A 16 0.682 -1.535 -10.953 1.00 21.41 H new ATOM 227 N LYS A 17 2.870 1.077 -11.795 1.00 53.41 N ATOM 228 CA LYS A 17 3.445 1.821 -10.686 1.00 34.41 C ATOM 229 C LYS A 17 2.320 2.447 -9.860 1.00 32.52 C ATOM 230 O LYS A 17 1.181 2.531 -10.318 1.00 52.43 O ATOM 231 CB LYS A 17 4.472 2.833 -11.194 1.00 42.25 C ATOM 232 CG LYS A 17 5.569 3.072 -10.154 1.00 61.44 C ATOM 233 CD LYS A 17 5.775 4.567 -9.908 1.00 45.31 C ATOM 234 CE LYS A 17 7.203 4.853 -9.437 1.00 12.01 C ATOM 235 NZ LYS A 17 7.537 6.281 -9.636 1.00 43.21 N ATOM 0 H LYS A 17 2.407 1.652 -12.499 1.00 53.41 H new ATOM 0 HA LYS A 17 3.994 1.152 -10.023 1.00 34.41 H new ATOM 0 HB2 LYS A 17 4.917 2.470 -12.120 1.00 42.25 H new ATOM 0 HB3 LYS A 17 3.975 3.775 -11.426 1.00 42.25 H new ATOM 0 HG2 LYS A 17 5.302 2.579 -9.219 1.00 61.44 H new ATOM 0 HG3 LYS A 17 6.502 2.624 -10.495 1.00 61.44 H new ATOM 0 HD2 LYS A 17 5.572 5.121 -10.824 1.00 45.31 H new ATOM 0 HD3 LYS A 17 5.064 4.918 -9.160 1.00 45.31 H new ATOM 0 HE2 LYS A 17 7.304 4.593 -8.383 1.00 12.01 H new ATOM 0 HE3 LYS A 17 7.906 4.229 -9.988 1.00 12.01 H new ATOM 0 HZ1 LYS A 17 8.509 6.459 -9.312 1.00 43.21 H new ATOM 0 HZ2 LYS A 17 7.460 6.518 -10.646 1.00 43.21 H new ATOM 0 HZ3 LYS A 17 6.877 6.871 -9.091 1.00 43.21 H new ATOM 248 N VAL A 18 2.677 2.870 -8.657 1.00 3.34 N ATOM 249 CA VAL A 18 1.712 3.486 -7.763 1.00 2.44 C ATOM 250 C VAL A 18 2.065 4.965 -7.578 1.00 33.30 C ATOM 251 O VAL A 18 2.788 5.322 -6.649 1.00 15.20 O ATOM 252 CB VAL A 18 1.655 2.717 -6.442 1.00 61.34 C ATOM 253 CG1 VAL A 18 0.789 3.450 -5.416 1.00 62.00 C ATOM 254 CG2 VAL A 18 1.154 1.287 -6.662 1.00 41.30 C ATOM 0 H VAL A 18 3.622 2.798 -8.280 1.00 3.34 H new ATOM 0 HA VAL A 18 0.712 3.441 -8.193 1.00 2.44 H new ATOM 0 HB VAL A 18 2.668 2.660 -6.044 1.00 61.34 H new ATOM 0 HG11 VAL A 18 0.766 2.881 -4.487 1.00 62.00 H new ATOM 0 HG12 VAL A 18 1.208 4.438 -5.226 1.00 62.00 H new ATOM 0 HG13 VAL A 18 -0.225 3.554 -5.803 1.00 62.00 H new ATOM 0 HG21 VAL A 18 1.123 0.762 -5.708 1.00 41.30 H new ATOM 0 HG22 VAL A 18 0.154 1.314 -7.094 1.00 41.30 H new ATOM 0 HG23 VAL A 18 1.828 0.766 -7.341 1.00 41.30 H new ATOM 264 N LEU A 19 1.539 5.783 -8.478 1.00 31.42 N ATOM 265 CA LEU A 19 1.790 7.213 -8.426 1.00 34.13 C ATOM 266 C LEU A 19 1.088 7.804 -7.201 1.00 43.41 C ATOM 267 O LEU A 19 1.646 8.660 -6.515 1.00 64.35 O ATOM 268 CB LEU A 19 1.387 7.875 -9.745 1.00 2.32 C ATOM 269 CG LEU A 19 2.494 8.636 -10.479 1.00 34.54 C ATOM 270 CD1 LEU A 19 3.441 7.671 -11.194 1.00 20.31 C ATOM 271 CD2 LEU A 19 1.903 9.675 -11.434 1.00 23.30 C ATOM 0 H LEU A 19 0.940 5.483 -9.247 1.00 31.42 H new ATOM 0 HA LEU A 19 2.856 7.410 -8.310 1.00 34.13 H new ATOM 0 HB2 LEU A 19 0.999 7.105 -10.412 1.00 2.32 H new ATOM 0 HB3 LEU A 19 0.568 8.566 -9.546 1.00 2.32 H new ATOM 0 HG LEU A 19 3.085 9.178 -9.741 1.00 34.54 H new ATOM 0 HD11 LEU A 19 4.218 8.237 -11.707 1.00 20.31 H new ATOM 0 HD12 LEU A 19 3.900 7.004 -10.464 1.00 20.31 H new ATOM 0 HD13 LEU A 19 2.881 7.083 -11.921 1.00 20.31 H new ATOM 0 HD21 LEU A 19 2.710 10.202 -11.943 1.00 23.30 H new ATOM 0 HD22 LEU A 19 1.274 9.176 -12.171 1.00 23.30 H new ATOM 0 HD23 LEU A 19 1.303 10.389 -10.869 1.00 23.30 H new ATOM 283 N GLU A 20 -0.124 7.325 -6.964 1.00 10.32 N ATOM 284 CA GLU A 20 -0.907 7.797 -5.834 1.00 43.01 C ATOM 285 C GLU A 20 -1.676 6.636 -5.201 1.00 33.12 C ATOM 286 O GLU A 20 -2.398 5.916 -5.889 1.00 23.14 O ATOM 287 CB GLU A 20 -1.856 8.920 -6.255 1.00 34.22 C ATOM 288 CG GLU A 20 -2.986 9.092 -5.238 1.00 12.14 C ATOM 289 CD GLU A 20 -2.449 9.621 -3.907 1.00 51.50 C ATOM 290 OE1 GLU A 20 -1.791 10.671 -3.877 1.00 43.44 O ATOM 291 OE2 GLU A 20 -2.739 8.900 -2.877 1.00 44.34 O ATOM 0 H GLU A 20 -0.583 6.615 -7.535 1.00 10.32 H new ATOM 0 HA GLU A 20 -0.225 8.205 -5.088 1.00 43.01 H new ATOM 0 HB2 GLU A 20 -1.301 9.854 -6.349 1.00 34.22 H new ATOM 0 HB3 GLU A 20 -2.276 8.698 -7.236 1.00 34.22 H new ATOM 0 HG2 GLU A 20 -3.733 9.781 -5.632 1.00 12.14 H new ATOM 0 HG3 GLU A 20 -3.486 8.136 -5.079 1.00 12.14 H new ATOM 298 N GLU A 21 -1.496 6.490 -3.896 1.00 50.01 N ATOM 299 CA GLU A 21 -2.165 5.429 -3.162 1.00 70.02 C ATOM 300 C GLU A 21 -3.678 5.658 -3.159 1.00 63.41 C ATOM 301 O GLU A 21 -4.140 6.781 -3.352 1.00 61.14 O ATOM 302 CB GLU A 21 -1.624 5.324 -1.735 1.00 53.24 C ATOM 303 CG GLU A 21 -0.191 4.790 -1.730 1.00 3.13 C ATOM 304 CD GLU A 21 0.369 4.733 -0.307 1.00 1.21 C ATOM 305 OE1 GLU A 21 -0.388 4.507 0.648 1.00 72.32 O ATOM 306 OE2 GLU A 21 1.639 4.935 -0.212 1.00 23.44 O ATOM 0 H GLU A 21 -0.896 7.089 -3.328 1.00 50.01 H new ATOM 0 HA GLU A 21 -1.961 4.483 -3.663 1.00 70.02 H new ATOM 0 HB2 GLU A 21 -1.652 6.304 -1.259 1.00 53.24 H new ATOM 0 HB3 GLU A 21 -2.263 4.665 -1.147 1.00 53.24 H new ATOM 0 HG2 GLU A 21 -0.169 3.794 -2.173 1.00 3.13 H new ATOM 0 HG3 GLU A 21 0.441 5.428 -2.348 1.00 3.13 H new ATOM 313 N GLY A 22 -4.407 4.574 -2.939 1.00 21.22 N ATOM 314 CA GLY A 22 -5.859 4.642 -2.908 1.00 65.24 C ATOM 315 C GLY A 22 -6.431 3.683 -1.863 1.00 65.22 C ATOM 316 O GLY A 22 -5.727 2.799 -1.375 1.00 1.20 O ATOM 0 H GLY A 22 -4.020 3.644 -2.780 1.00 21.22 H new ATOM 0 HA2 GLY A 22 -6.174 5.661 -2.683 1.00 65.24 H new ATOM 0 HA3 GLY A 22 -6.259 4.395 -3.891 1.00 65.24 H new ATOM 320 N GLY A 23 -7.702 3.888 -1.550 1.00 61.24 N ATOM 321 CA GLY A 23 -8.376 3.053 -0.573 1.00 35.52 C ATOM 322 C GLY A 23 -8.921 1.778 -1.221 1.00 52.41 C ATOM 323 O GLY A 23 -10.055 1.380 -0.959 1.00 23.31 O ATOM 0 H GLY A 23 -8.283 4.621 -1.957 1.00 61.24 H new ATOM 0 HA2 GLY A 23 -7.683 2.791 0.226 1.00 35.52 H new ATOM 0 HA3 GLY A 23 -9.193 3.610 -0.116 1.00 35.52 H new ATOM 327 N GLY A 24 -8.087 1.175 -2.057 1.00 12.13 N ATOM 328 CA GLY A 24 -8.471 -0.045 -2.745 1.00 71.42 C ATOM 329 C GLY A 24 -7.245 -0.903 -3.065 1.00 73.33 C ATOM 330 O GLY A 24 -6.111 -0.457 -2.899 1.00 64.24 O ATOM 0 H GLY A 24 -7.148 1.509 -2.273 1.00 12.13 H new ATOM 0 HA2 GLY A 24 -9.165 -0.613 -2.126 1.00 71.42 H new ATOM 0 HA3 GLY A 24 -8.996 0.203 -3.667 1.00 71.42 H new ATOM 334 N THR A 25 -7.515 -2.118 -3.519 1.00 42.22 N ATOM 335 CA THR A 25 -6.449 -3.042 -3.865 1.00 23.52 C ATOM 336 C THR A 25 -6.391 -3.250 -5.379 1.00 54.43 C ATOM 337 O THR A 25 -7.427 -3.370 -6.032 1.00 75.44 O ATOM 338 CB THR A 25 -6.673 -4.338 -3.082 1.00 54.41 C ATOM 339 OG1 THR A 25 -6.340 -3.994 -1.740 1.00 63.40 O ATOM 340 CG2 THR A 25 -5.663 -5.427 -3.450 1.00 52.53 C ATOM 0 H THR A 25 -8.457 -2.484 -3.655 1.00 42.22 H new ATOM 0 HA THR A 25 -5.474 -2.641 -3.587 1.00 23.52 H new ATOM 0 HB THR A 25 -7.683 -4.704 -3.266 1.00 54.41 H new ATOM 0 HG1 THR A 25 -6.459 -4.777 -1.163 1.00 63.40 H new ATOM 0 HG21 THR A 25 -5.867 -6.325 -2.866 1.00 52.53 H new ATOM 0 HG22 THR A 25 -5.748 -5.658 -4.512 1.00 52.53 H new ATOM 0 HG23 THR A 25 -4.654 -5.075 -3.235 1.00 52.53 H new ATOM 348 N LEU A 26 -5.172 -3.284 -5.894 1.00 41.13 N ATOM 349 CA LEU A 26 -4.966 -3.475 -7.320 1.00 52.25 C ATOM 350 C LEU A 26 -5.232 -4.937 -7.679 1.00 33.45 C ATOM 351 O LEU A 26 -4.454 -5.820 -7.319 1.00 71.34 O ATOM 352 CB LEU A 26 -3.576 -2.984 -7.732 1.00 11.41 C ATOM 353 CG LEU A 26 -3.164 -1.612 -7.194 1.00 44.34 C ATOM 354 CD1 LEU A 26 -1.701 -1.310 -7.526 1.00 63.22 C ATOM 355 CD2 LEU A 26 -4.103 -0.518 -7.703 1.00 55.52 C ATOM 0 H LEU A 26 -4.316 -3.182 -5.349 1.00 41.13 H new ATOM 0 HA LEU A 26 -5.674 -2.873 -7.890 1.00 52.25 H new ATOM 0 HB2 LEU A 26 -2.840 -3.718 -7.402 1.00 11.41 H new ATOM 0 HB3 LEU A 26 -3.531 -2.954 -8.821 1.00 11.41 H new ATOM 0 HG LEU A 26 -3.252 -1.632 -6.108 1.00 44.34 H new ATOM 0 HD11 LEU A 26 -1.434 -0.329 -7.133 1.00 63.22 H new ATOM 0 HD12 LEU A 26 -1.061 -2.069 -7.075 1.00 63.22 H new ATOM 0 HD13 LEU A 26 -1.564 -1.317 -8.607 1.00 63.22 H new ATOM 0 HD21 LEU A 26 -3.787 0.447 -7.305 1.00 55.52 H new ATOM 0 HD22 LEU A 26 -4.072 -0.489 -8.792 1.00 55.52 H new ATOM 0 HD23 LEU A 26 -5.121 -0.730 -7.375 1.00 55.52 H new ATOM 367 N VAL A 27 -6.334 -5.151 -8.382 1.00 13.20 N ATOM 368 CA VAL A 27 -6.713 -6.492 -8.793 1.00 5.02 C ATOM 369 C VAL A 27 -6.452 -6.655 -10.291 1.00 2.11 C ATOM 370 O VAL A 27 -6.621 -5.710 -11.061 1.00 23.02 O ATOM 371 CB VAL A 27 -8.167 -6.766 -8.406 1.00 73.31 C ATOM 372 CG1 VAL A 27 -8.691 -8.024 -9.102 1.00 74.41 C ATOM 373 CG2 VAL A 27 -8.320 -6.876 -6.887 1.00 71.15 C ATOM 0 H VAL A 27 -6.978 -4.417 -8.678 1.00 13.20 H new ATOM 0 HA VAL A 27 -6.107 -7.236 -8.275 1.00 5.02 H new ATOM 0 HB VAL A 27 -8.768 -5.921 -8.742 1.00 73.31 H new ATOM 0 HG11 VAL A 27 -9.727 -8.197 -8.810 1.00 74.41 H new ATOM 0 HG12 VAL A 27 -8.636 -7.892 -10.183 1.00 74.41 H new ATOM 0 HG13 VAL A 27 -8.084 -8.881 -8.810 1.00 74.41 H new ATOM 0 HG21 VAL A 27 -9.363 -7.071 -6.640 1.00 71.15 H new ATOM 0 HG22 VAL A 27 -7.701 -7.693 -6.517 1.00 71.15 H new ATOM 0 HG23 VAL A 27 -8.005 -5.942 -6.421 1.00 71.15 H new ATOM 383 N CYS A 28 -6.045 -7.860 -10.661 1.00 4.00 N ATOM 384 CA CYS A 28 -5.758 -8.158 -12.054 1.00 33.11 C ATOM 385 C CYS A 28 -5.897 -9.668 -12.260 1.00 64.13 C ATOM 386 O CYS A 28 -5.272 -10.455 -11.550 1.00 72.45 O ATOM 387 CB CYS A 28 -4.377 -7.650 -12.470 1.00 4.45 C ATOM 388 SG CYS A 28 -4.089 -7.597 -14.275 1.00 50.43 S ATOM 0 H CYS A 28 -5.907 -8.642 -10.020 1.00 4.00 H new ATOM 0 HA CYS A 28 -6.470 -7.637 -12.694 1.00 33.11 H new ATOM 0 HB2 CYS A 28 -4.237 -6.648 -12.065 1.00 4.45 H new ATOM 0 HB3 CYS A 28 -3.619 -8.287 -12.014 1.00 4.45 H new ATOM 0 HG CYS A 28 -3.162 -8.452 -14.592 1.00 50.43 H new ATOM 393 N CYS A 29 -6.720 -10.027 -13.235 1.00 42.15 N ATOM 394 CA CYS A 29 -6.948 -11.429 -13.544 1.00 14.30 C ATOM 395 C CYS A 29 -7.479 -12.117 -12.284 1.00 42.12 C ATOM 396 O CYS A 29 -6.986 -13.174 -11.896 1.00 23.11 O ATOM 397 CB CYS A 29 -5.682 -12.105 -14.073 1.00 43.30 C ATOM 398 SG CYS A 29 -4.884 -11.246 -15.478 1.00 3.42 S ATOM 0 H CYS A 29 -7.237 -9.372 -13.821 1.00 42.15 H new ATOM 0 HA CYS A 29 -7.686 -11.513 -14.342 1.00 14.30 H new ATOM 0 HB2 CYS A 29 -4.962 -12.185 -13.258 1.00 43.30 H new ATOM 0 HB3 CYS A 29 -5.931 -13.121 -14.380 1.00 43.30 H new ATOM 0 HG CYS A 29 -4.561 -10.038 -15.121 1.00 3.42 H new ATOM 403 N GLY A 30 -8.478 -11.489 -11.682 1.00 55.21 N ATOM 404 CA GLY A 30 -9.081 -12.028 -10.475 1.00 21.23 C ATOM 405 C GLY A 30 -8.013 -12.378 -9.437 1.00 61.12 C ATOM 406 O GLY A 30 -8.226 -13.243 -8.589 1.00 3.05 O ATOM 0 H GLY A 30 -8.885 -10.612 -12.007 1.00 55.21 H new ATOM 0 HA2 GLY A 30 -9.776 -11.301 -10.056 1.00 21.23 H new ATOM 0 HA3 GLY A 30 -9.660 -12.918 -10.720 1.00 21.23 H new ATOM 410 N GLU A 31 -6.886 -11.688 -9.539 1.00 42.12 N ATOM 411 CA GLU A 31 -5.784 -11.915 -8.620 1.00 2.25 C ATOM 412 C GLU A 31 -5.337 -10.593 -7.990 1.00 73.30 C ATOM 413 O GLU A 31 -5.535 -9.527 -8.571 1.00 42.31 O ATOM 414 CB GLU A 31 -4.617 -12.608 -9.324 1.00 31.11 C ATOM 415 CG GLU A 31 -3.365 -12.605 -8.443 1.00 41.24 C ATOM 416 CD GLU A 31 -2.172 -13.212 -9.185 1.00 22.24 C ATOM 417 OE1 GLU A 31 -1.735 -12.667 -10.209 1.00 11.35 O ATOM 418 OE2 GLU A 31 -1.696 -14.290 -8.660 1.00 22.43 O ATOM 0 H GLU A 31 -6.713 -10.972 -10.244 1.00 42.12 H new ATOM 0 HA GLU A 31 -6.130 -12.576 -7.825 1.00 2.25 H new ATOM 0 HB2 GLU A 31 -4.892 -13.634 -9.568 1.00 31.11 H new ATOM 0 HB3 GLU A 31 -4.404 -12.103 -10.266 1.00 31.11 H new ATOM 0 HG2 GLU A 31 -3.130 -11.584 -8.142 1.00 41.24 H new ATOM 0 HG3 GLU A 31 -3.556 -13.170 -7.531 1.00 41.24 H new ATOM 425 N ASP A 32 -4.745 -10.707 -6.810 1.00 54.15 N ATOM 426 CA ASP A 32 -4.269 -9.536 -6.096 1.00 2.21 C ATOM 427 C ASP A 32 -2.851 -9.200 -6.562 1.00 2.31 C ATOM 428 O ASP A 32 -1.888 -9.836 -6.136 1.00 64.24 O ATOM 429 CB ASP A 32 -4.223 -9.790 -4.589 1.00 35.24 C ATOM 430 CG ASP A 32 -3.629 -11.139 -4.178 1.00 42.31 C ATOM 431 OD1 ASP A 32 -2.758 -11.689 -4.868 1.00 72.00 O ATOM 432 OD2 ASP A 32 -4.101 -11.633 -3.084 1.00 53.02 O ATOM 0 H ASP A 32 -4.584 -11.593 -6.331 1.00 54.15 H new ATOM 0 HA ASP A 32 -4.955 -8.715 -6.302 1.00 2.21 H new ATOM 0 HB2 ASP A 32 -3.642 -8.996 -4.120 1.00 35.24 H new ATOM 0 HB3 ASP A 32 -5.236 -9.720 -4.193 1.00 35.24 H new ATOM 437 N MET A 33 -2.767 -8.202 -7.429 1.00 62.12 N ATOM 438 CA MET A 33 -1.483 -7.776 -7.957 1.00 52.55 C ATOM 439 C MET A 33 -0.403 -7.818 -6.875 1.00 13.02 C ATOM 440 O MET A 33 -0.621 -7.355 -5.756 1.00 74.42 O ATOM 441 CB MET A 33 -1.603 -6.351 -8.503 1.00 13.03 C ATOM 442 CG MET A 33 -1.947 -6.361 -9.994 1.00 13.13 C ATOM 443 SD MET A 33 -2.894 -4.905 -10.411 1.00 65.34 S ATOM 444 CE MET A 33 -1.617 -3.663 -10.297 1.00 33.40 C ATOM 0 H MET A 33 -3.568 -7.676 -7.779 1.00 62.12 H new ATOM 0 HA MET A 33 -1.196 -8.459 -8.757 1.00 52.55 H new ATOM 0 HB2 MET A 33 -2.373 -5.811 -7.952 1.00 13.03 H new ATOM 0 HB3 MET A 33 -0.665 -5.818 -8.346 1.00 13.03 H new ATOM 0 HG2 MET A 33 -1.033 -6.392 -10.587 1.00 13.13 H new ATOM 0 HG3 MET A 33 -2.516 -7.258 -10.238 1.00 13.13 H new ATOM 0 HE1 MET A 33 -2.031 -2.690 -10.563 1.00 33.40 H new ATOM 0 HE2 MET A 33 -1.234 -3.628 -9.277 1.00 33.40 H new ATOM 0 HE3 MET A 33 -0.805 -3.912 -10.981 1.00 33.40 H new ATOM 454 N VAL A 34 0.739 -8.379 -7.245 1.00 20.31 N ATOM 455 CA VAL A 34 1.854 -8.489 -6.319 1.00 11.20 C ATOM 456 C VAL A 34 2.731 -7.240 -6.434 1.00 34.35 C ATOM 457 O VAL A 34 2.631 -6.493 -7.405 1.00 74.53 O ATOM 458 CB VAL A 34 2.623 -9.785 -6.578 1.00 25.54 C ATOM 459 CG1 VAL A 34 3.580 -10.095 -5.425 1.00 53.01 C ATOM 460 CG2 VAL A 34 1.664 -10.952 -6.823 1.00 62.41 C ATOM 0 H VAL A 34 0.916 -8.762 -8.173 1.00 20.31 H new ATOM 0 HA VAL A 34 1.494 -8.541 -5.291 1.00 11.20 H new ATOM 0 HB VAL A 34 3.219 -9.646 -7.480 1.00 25.54 H new ATOM 0 HG11 VAL A 34 4.114 -11.022 -5.635 1.00 53.01 H new ATOM 0 HG12 VAL A 34 4.296 -9.280 -5.317 1.00 53.01 H new ATOM 0 HG13 VAL A 34 3.013 -10.204 -4.501 1.00 53.01 H new ATOM 0 HG21 VAL A 34 2.237 -11.862 -7.005 1.00 62.41 H new ATOM 0 HG22 VAL A 34 1.029 -11.091 -5.948 1.00 62.41 H new ATOM 0 HG23 VAL A 34 1.042 -10.736 -7.691 1.00 62.41 H new ATOM 470 N LYS A 35 3.571 -7.052 -5.426 1.00 33.13 N ATOM 471 CA LYS A 35 4.465 -5.907 -5.401 1.00 53.42 C ATOM 472 C LYS A 35 5.903 -6.383 -5.613 1.00 33.34 C ATOM 473 O LYS A 35 6.324 -7.377 -5.022 1.00 65.11 O ATOM 474 CB LYS A 35 4.266 -5.100 -4.115 1.00 62.24 C ATOM 475 CG LYS A 35 5.124 -5.661 -2.980 1.00 23.14 C ATOM 476 CD LYS A 35 6.451 -4.906 -2.870 1.00 54.25 C ATOM 477 CE LYS A 35 6.252 -3.539 -2.215 1.00 15.31 C ATOM 478 NZ LYS A 35 7.558 -2.932 -1.873 1.00 43.12 N ATOM 0 H LYS A 35 3.651 -7.673 -4.621 1.00 33.13 H new ATOM 0 HA LYS A 35 4.232 -5.224 -6.218 1.00 53.42 H new ATOM 0 HB2 LYS A 35 4.527 -4.057 -4.292 1.00 62.24 H new ATOM 0 HB3 LYS A 35 3.215 -5.121 -3.826 1.00 62.24 H new ATOM 0 HG2 LYS A 35 4.581 -5.587 -2.038 1.00 23.14 H new ATOM 0 HG3 LYS A 35 5.317 -6.719 -3.155 1.00 23.14 H new ATOM 0 HD2 LYS A 35 7.160 -5.493 -2.286 1.00 54.25 H new ATOM 0 HD3 LYS A 35 6.884 -4.778 -3.862 1.00 54.25 H new ATOM 0 HE2 LYS A 35 5.705 -2.882 -2.891 1.00 15.31 H new ATOM 0 HE3 LYS A 35 5.647 -3.645 -1.315 1.00 15.31 H new ATOM 0 HZ1 LYS A 35 7.473 -1.896 -1.886 1.00 43.12 H new ATOM 0 HZ2 LYS A 35 7.848 -3.244 -0.924 1.00 43.12 H new ATOM 0 HZ3 LYS A 35 8.272 -3.229 -2.568 1.00 43.12 H new ATOM 491 N GLN A 36 6.617 -5.652 -6.456 1.00 75.14 N ATOM 492 CA GLN A 36 7.999 -5.988 -6.753 1.00 42.34 C ATOM 493 C GLN A 36 8.917 -5.494 -5.633 1.00 21.45 C ATOM 494 O GLN A 36 8.897 -4.315 -5.284 1.00 22.52 O ATOM 495 CB GLN A 36 8.425 -5.412 -8.106 1.00 15.14 C ATOM 496 CG GLN A 36 7.254 -5.403 -9.090 1.00 41.13 C ATOM 497 CD GLN A 36 6.827 -6.828 -9.447 1.00 74.54 C ATOM 498 OE1 GLN A 36 7.411 -7.486 -10.292 1.00 23.01 O ATOM 499 NE2 GLN A 36 5.777 -7.267 -8.757 1.00 3.23 N ATOM 0 H GLN A 36 6.264 -4.828 -6.943 1.00 75.14 H new ATOM 0 HA GLN A 36 8.084 -7.073 -6.814 1.00 42.34 H new ATOM 0 HB2 GLN A 36 8.800 -4.397 -7.972 1.00 15.14 H new ATOM 0 HB3 GLN A 36 9.244 -6.003 -8.515 1.00 15.14 H new ATOM 0 HG2 GLN A 36 6.412 -4.866 -8.654 1.00 41.13 H new ATOM 0 HG3 GLN A 36 7.539 -4.867 -9.995 1.00 41.13 H new ATOM 0 HE21 GLN A 36 5.334 -6.664 -8.063 1.00 3.23 H new ATOM 0 HE22 GLN A 36 5.415 -8.206 -8.922 1.00 3.23 H new ATOM 548 N GLY B 4 3.947 3.128 -20.960 1.00 15.12 N ATOM 549 CA GLY B 4 3.967 4.539 -20.611 1.00 70.15 C ATOM 550 C GLY B 4 2.549 5.074 -20.405 1.00 74.43 C ATOM 551 O GLY B 4 2.337 6.285 -20.374 1.00 53.11 O ATOM 0 HA2 GLY B 4 4.550 4.684 -19.701 1.00 70.15 H new ATOM 0 HA3 GLY B 4 4.462 5.105 -21.400 1.00 70.15 H new ATOM 555 N ASP B 5 1.614 4.145 -20.270 1.00 63.20 N ATOM 556 CA ASP B 5 0.222 4.508 -20.067 1.00 74.43 C ATOM 557 C ASP B 5 -0.019 4.781 -18.581 1.00 22.31 C ATOM 558 O ASP B 5 0.631 4.183 -17.724 1.00 4.33 O ATOM 559 CB ASP B 5 -0.711 3.374 -20.496 1.00 72.33 C ATOM 560 CG ASP B 5 -0.929 3.252 -22.007 1.00 2.35 C ATOM 561 OD1 ASP B 5 -0.990 4.374 -22.640 1.00 11.41 O ATOM 562 OD2 ASP B 5 -1.035 2.143 -22.550 1.00 25.55 O ATOM 0 H ASP B 5 1.793 3.141 -20.297 1.00 63.20 H new ATOM 0 HA ASP B 5 0.014 5.394 -20.668 1.00 74.43 H new ATOM 0 HB2 ASP B 5 -0.308 2.432 -20.125 1.00 72.33 H new ATOM 0 HB3 ASP B 5 -1.678 3.518 -20.015 1.00 72.33 H new ATOM 567 N VAL B 6 -0.954 5.682 -18.321 1.00 34.31 N ATOM 568 CA VAL B 6 -1.288 6.041 -16.953 1.00 35.32 C ATOM 569 C VAL B 6 -2.758 5.708 -16.688 1.00 32.01 C ATOM 570 O VAL B 6 -3.617 5.959 -17.532 1.00 41.01 O ATOM 571 CB VAL B 6 -0.954 7.512 -16.701 1.00 65.01 C ATOM 572 CG1 VAL B 6 -1.982 8.156 -15.770 1.00 42.32 C ATOM 573 CG2 VAL B 6 0.463 7.664 -16.143 1.00 60.33 C ATOM 0 H VAL B 6 -1.491 6.175 -19.034 1.00 34.31 H new ATOM 0 HA VAL B 6 -0.691 5.461 -16.249 1.00 35.32 H new ATOM 0 HB VAL B 6 -0.996 8.034 -17.657 1.00 65.01 H new ATOM 0 HG11 VAL B 6 -1.721 9.202 -15.607 1.00 42.32 H new ATOM 0 HG12 VAL B 6 -2.972 8.095 -16.223 1.00 42.32 H new ATOM 0 HG13 VAL B 6 -1.987 7.631 -14.815 1.00 42.32 H new ATOM 0 HG21 VAL B 6 0.676 8.719 -15.973 1.00 60.33 H new ATOM 0 HG22 VAL B 6 0.543 7.121 -15.201 1.00 60.33 H new ATOM 0 HG23 VAL B 6 1.181 7.260 -16.857 1.00 60.33 H new ATOM 583 N TYR B 7 -3.003 5.149 -15.512 1.00 50.12 N ATOM 584 CA TYR B 7 -4.354 4.780 -15.125 1.00 70.33 C ATOM 585 C TYR B 7 -4.674 5.273 -13.713 1.00 23.13 C ATOM 586 O TYR B 7 -3.936 4.989 -12.771 1.00 14.24 O ATOM 587 CB TYR B 7 -4.393 3.250 -15.139 1.00 15.40 C ATOM 588 CG TYR B 7 -4.775 2.650 -16.494 1.00 31.34 C ATOM 589 CD1 TYR B 7 -3.929 2.793 -17.575 1.00 35.15 C ATOM 590 CD2 TYR B 7 -5.966 1.967 -16.635 1.00 22.42 C ATOM 591 CE1 TYR B 7 -4.289 2.229 -18.850 1.00 24.45 C ATOM 592 CE2 TYR B 7 -6.325 1.401 -17.910 1.00 31.11 C ATOM 593 CZ TYR B 7 -5.469 1.561 -18.954 1.00 74.44 C ATOM 594 OH TYR B 7 -5.809 1.027 -20.158 1.00 64.35 O ATOM 0 H TYR B 7 -2.288 4.943 -14.814 1.00 50.12 H new ATOM 0 HA TYR B 7 -5.082 5.224 -15.804 1.00 70.33 H new ATOM 0 HB2 TYR B 7 -3.414 2.869 -14.847 1.00 15.40 H new ATOM 0 HB3 TYR B 7 -5.105 2.908 -14.388 1.00 15.40 H new ATOM 0 HD1 TYR B 7 -2.997 3.328 -17.465 1.00 35.15 H new ATOM 0 HD2 TYR B 7 -6.629 1.857 -15.789 1.00 22.42 H new ATOM 0 HE1 TYR B 7 -3.637 2.334 -19.704 1.00 24.45 H new ATOM 0 HE2 TYR B 7 -7.253 0.862 -18.034 1.00 31.11 H new ATOM 0 HH TYR B 7 -6.677 0.578 -20.083 1.00 64.35 H new ATOM 604 N LYS B 8 -5.774 6.003 -13.611 1.00 54.33 N ATOM 605 CA LYS B 8 -6.202 6.539 -12.329 1.00 63.14 C ATOM 606 C LYS B 8 -7.643 6.105 -12.055 1.00 24.03 C ATOM 607 O LYS B 8 -8.308 5.558 -12.933 1.00 71.11 O ATOM 608 CB LYS B 8 -5.996 8.055 -12.288 1.00 34.13 C ATOM 609 CG LYS B 8 -6.983 8.767 -13.216 1.00 43.13 C ATOM 610 CD LYS B 8 -8.294 9.075 -12.491 1.00 72.05 C ATOM 611 CE LYS B 8 -8.189 10.378 -11.697 1.00 10.21 C ATOM 612 NZ LYS B 8 -7.091 10.295 -10.707 1.00 12.01 N ATOM 0 H LYS B 8 -6.383 6.237 -14.395 1.00 54.33 H new ATOM 0 HA LYS B 8 -5.590 6.135 -11.523 1.00 63.14 H new ATOM 0 HB2 LYS B 8 -6.125 8.416 -11.268 1.00 34.13 H new ATOM 0 HB3 LYS B 8 -4.975 8.295 -12.584 1.00 34.13 H new ATOM 0 HG2 LYS B 8 -6.540 9.693 -13.582 1.00 43.13 H new ATOM 0 HG3 LYS B 8 -7.183 8.143 -14.087 1.00 43.13 H new ATOM 0 HD2 LYS B 8 -9.105 9.151 -13.215 1.00 72.05 H new ATOM 0 HD3 LYS B 8 -8.543 8.254 -11.818 1.00 72.05 H new ATOM 0 HE2 LYS B 8 -8.012 11.212 -12.377 1.00 10.21 H new ATOM 0 HE3 LYS B 8 -9.132 10.577 -11.187 1.00 10.21 H new ATOM 0 HZ1 LYS B 8 -7.139 11.112 -10.066 1.00 12.01 H new ATOM 0 HZ2 LYS B 8 -7.185 9.417 -10.157 1.00 12.01 H new ATOM 0 HZ3 LYS B 8 -6.176 10.297 -11.202 1.00 12.01 H new ATOM 625 N CYS B 9 -8.083 6.366 -10.833 1.00 11.43 N ATOM 626 CA CYS B 9 -9.433 6.010 -10.431 1.00 70.32 C ATOM 627 C CYS B 9 -10.242 7.299 -10.269 1.00 12.25 C ATOM 628 O CYS B 9 -9.678 8.362 -10.014 1.00 64.25 O ATOM 629 CB CYS B 9 -9.440 5.167 -9.155 1.00 61.02 C ATOM 630 SG CYS B 9 -10.937 4.137 -8.922 1.00 52.41 S ATOM 0 H CYS B 9 -7.528 6.820 -10.108 1.00 11.43 H new ATOM 0 HA CYS B 9 -9.892 5.389 -11.200 1.00 70.32 H new ATOM 0 HB2 CYS B 9 -8.566 4.516 -9.162 1.00 61.02 H new ATOM 0 HB3 CYS B 9 -9.336 5.831 -8.297 1.00 61.02 H new ATOM 0 HG CYS B 9 -10.590 2.892 -8.784 1.00 52.41 H new ATOM 635 N GLU B 10 -11.551 7.161 -10.420 1.00 73.44 N ATOM 636 CA GLU B 10 -12.443 8.302 -10.293 1.00 22.52 C ATOM 637 C GLU B 10 -13.177 8.253 -8.952 1.00 20.43 C ATOM 638 O GLU B 10 -14.132 8.998 -8.735 1.00 70.24 O ATOM 639 CB GLU B 10 -13.432 8.356 -11.458 1.00 75.12 C ATOM 640 CG GLU B 10 -12.710 8.632 -12.779 1.00 25.22 C ATOM 641 CD GLU B 10 -11.979 9.975 -12.732 1.00 61.24 C ATOM 642 OE1 GLU B 10 -12.187 10.763 -11.799 1.00 32.31 O ATOM 643 OE2 GLU B 10 -11.168 10.188 -13.713 1.00 62.42 O ATOM 0 H GLU B 10 -12.016 6.277 -10.629 1.00 73.44 H new ATOM 0 HA GLU B 10 -11.845 9.213 -10.325 1.00 22.52 H new ATOM 0 HB2 GLU B 10 -13.972 7.412 -11.525 1.00 75.12 H new ATOM 0 HB3 GLU B 10 -14.173 9.134 -11.275 1.00 75.12 H new ATOM 0 HG2 GLU B 10 -11.997 7.833 -12.982 1.00 25.22 H new ATOM 0 HG3 GLU B 10 -13.430 8.634 -13.598 1.00 25.22 H new ATOM 650 N LEU B 11 -12.705 7.369 -8.085 1.00 61.22 N ATOM 651 CA LEU B 11 -13.305 7.213 -6.771 1.00 51.22 C ATOM 652 C LEU B 11 -12.202 7.194 -5.710 1.00 54.15 C ATOM 653 O LEU B 11 -12.062 8.142 -4.939 1.00 64.41 O ATOM 654 CB LEU B 11 -14.212 5.981 -6.738 1.00 43.30 C ATOM 655 CG LEU B 11 -14.369 5.301 -5.377 1.00 12.42 C ATOM 656 CD1 LEU B 11 -15.346 6.074 -4.488 1.00 62.14 C ATOM 657 CD2 LEU B 11 -14.780 3.836 -5.540 1.00 2.41 C ATOM 0 H LEU B 11 -11.913 6.753 -8.267 1.00 61.22 H new ATOM 0 HA LEU B 11 -13.951 8.061 -6.545 1.00 51.22 H new ATOM 0 HB2 LEU B 11 -15.201 6.272 -7.093 1.00 43.30 H new ATOM 0 HB3 LEU B 11 -13.823 5.249 -7.445 1.00 43.30 H new ATOM 0 HG LEU B 11 -13.401 5.310 -4.877 1.00 12.42 H new ATOM 0 HD11 LEU B 11 -15.440 5.570 -3.526 1.00 62.14 H new ATOM 0 HD12 LEU B 11 -14.973 7.086 -4.332 1.00 62.14 H new ATOM 0 HD13 LEU B 11 -16.322 6.117 -4.972 1.00 62.14 H new ATOM 0 HD21 LEU B 11 -14.885 3.376 -4.557 1.00 2.41 H new ATOM 0 HD22 LEU B 11 -15.731 3.782 -6.069 1.00 2.41 H new ATOM 0 HD23 LEU B 11 -14.017 3.305 -6.110 1.00 2.41 H new ATOM 669 N CYS B 12 -11.447 6.105 -5.707 1.00 52.45 N ATOM 670 CA CYS B 12 -10.362 5.949 -4.755 1.00 11.52 C ATOM 671 C CYS B 12 -9.290 6.994 -5.074 1.00 24.31 C ATOM 672 O CYS B 12 -8.381 7.220 -4.276 1.00 70.53 O ATOM 673 CB CYS B 12 -9.795 4.528 -4.769 1.00 12.24 C ATOM 674 SG CYS B 12 -8.796 4.115 -6.244 1.00 74.52 S ATOM 0 H CYS B 12 -11.566 5.322 -6.350 1.00 52.45 H new ATOM 0 HA CYS B 12 -10.737 6.109 -3.744 1.00 11.52 H new ATOM 0 HB2 CYS B 12 -9.180 4.389 -3.880 1.00 12.24 H new ATOM 0 HB3 CYS B 12 -10.622 3.821 -4.698 1.00 12.24 H new ATOM 0 HG CYS B 12 -9.578 3.982 -7.274 1.00 74.52 H new ATOM 679 N GLY B 13 -9.432 7.604 -6.241 1.00 74.24 N ATOM 680 CA GLY B 13 -8.487 8.619 -6.676 1.00 34.43 C ATOM 681 C GLY B 13 -7.055 8.081 -6.650 1.00 42.31 C ATOM 682 O GLY B 13 -6.145 8.752 -6.164 1.00 50.34 O ATOM 0 H GLY B 13 -10.188 7.415 -6.900 1.00 74.24 H new ATOM 0 HA2 GLY B 13 -8.738 8.946 -7.685 1.00 34.43 H new ATOM 0 HA3 GLY B 13 -8.563 9.493 -6.029 1.00 34.43 H new ATOM 686 N GLN B 14 -6.900 6.876 -7.179 1.00 5.55 N ATOM 687 CA GLN B 14 -5.593 6.241 -7.221 1.00 52.14 C ATOM 688 C GLN B 14 -4.948 6.449 -8.593 1.00 45.15 C ATOM 689 O GLN B 14 -5.632 6.432 -9.614 1.00 73.33 O ATOM 690 CB GLN B 14 -5.695 4.753 -6.884 1.00 70.12 C ATOM 691 CG GLN B 14 -4.375 4.034 -7.166 1.00 50.31 C ATOM 692 CD GLN B 14 -4.014 3.082 -6.024 1.00 43.40 C ATOM 693 OE1 GLN B 14 -3.062 3.286 -5.289 1.00 34.02 O ATOM 694 NE2 GLN B 14 -4.824 2.033 -5.918 1.00 33.33 N ATOM 0 H GLN B 14 -7.657 6.323 -7.582 1.00 5.55 H new ATOM 0 HA GLN B 14 -4.959 6.707 -6.467 1.00 52.14 H new ATOM 0 HB2 GLN B 14 -5.962 4.632 -5.834 1.00 70.12 H new ATOM 0 HB3 GLN B 14 -6.493 4.298 -7.470 1.00 70.12 H new ATOM 0 HG2 GLN B 14 -4.453 3.475 -8.099 1.00 50.31 H new ATOM 0 HG3 GLN B 14 -3.579 4.767 -7.299 1.00 50.31 H new ATOM 0 HE21 GLN B 14 -5.603 1.923 -6.567 1.00 33.33 H new ATOM 0 HE22 GLN B 14 -4.666 1.339 -5.188 1.00 33.33 H new ATOM 703 N VAL B 15 -3.636 6.642 -8.571 1.00 74.24 N ATOM 704 CA VAL B 15 -2.891 6.853 -9.801 1.00 4.22 C ATOM 705 C VAL B 15 -1.808 5.778 -9.926 1.00 54.31 C ATOM 706 O VAL B 15 -1.096 5.494 -8.964 1.00 51.13 O ATOM 707 CB VAL B 15 -2.327 8.276 -9.833 1.00 34.41 C ATOM 708 CG1 VAL B 15 -1.590 8.543 -11.147 1.00 1.13 C ATOM 709 CG2 VAL B 15 -3.433 9.308 -9.605 1.00 73.10 C ATOM 0 H VAL B 15 -3.071 6.657 -7.722 1.00 74.24 H new ATOM 0 HA VAL B 15 -3.546 6.757 -10.667 1.00 4.22 H new ATOM 0 HB VAL B 15 -1.607 8.371 -9.020 1.00 34.41 H new ATOM 0 HG11 VAL B 15 -1.199 9.560 -11.145 1.00 1.13 H new ATOM 0 HG12 VAL B 15 -0.766 7.838 -11.252 1.00 1.13 H new ATOM 0 HG13 VAL B 15 -2.280 8.421 -11.982 1.00 1.13 H new ATOM 0 HG21 VAL B 15 -3.006 10.311 -9.632 1.00 73.10 H new ATOM 0 HG22 VAL B 15 -4.186 9.213 -10.387 1.00 73.10 H new ATOM 0 HG23 VAL B 15 -3.895 9.137 -8.633 1.00 73.10 H new ATOM 719 N VAL B 16 -1.719 5.212 -11.120 1.00 72.52 N ATOM 720 CA VAL B 16 -0.735 4.175 -11.384 1.00 71.12 C ATOM 721 C VAL B 16 -0.213 4.325 -12.814 1.00 53.15 C ATOM 722 O VAL B 16 -0.831 5.001 -13.636 1.00 51.21 O ATOM 723 CB VAL B 16 -1.341 2.797 -11.111 1.00 73.42 C ATOM 724 CG1 VAL B 16 -1.612 2.603 -9.618 1.00 22.41 C ATOM 725 CG2 VAL B 16 -2.617 2.586 -11.931 1.00 5.12 C ATOM 0 H VAL B 16 -2.311 5.451 -11.915 1.00 72.52 H new ATOM 0 HA VAL B 16 0.118 4.279 -10.714 1.00 71.12 H new ATOM 0 HB VAL B 16 -0.615 2.045 -11.421 1.00 73.42 H new ATOM 0 HG11 VAL B 16 -2.043 1.616 -9.452 1.00 22.41 H new ATOM 0 HG12 VAL B 16 -0.677 2.689 -9.064 1.00 22.41 H new ATOM 0 HG13 VAL B 16 -2.310 3.366 -9.273 1.00 22.41 H new ATOM 0 HG21 VAL B 16 -3.027 1.599 -11.718 1.00 5.12 H new ATOM 0 HG22 VAL B 16 -3.350 3.348 -11.666 1.00 5.12 H new ATOM 0 HG23 VAL B 16 -2.383 2.660 -12.993 1.00 5.12 H new ATOM 735 N LYS B 17 0.919 3.685 -13.068 1.00 35.24 N ATOM 736 CA LYS B 17 1.530 3.739 -14.385 1.00 5.34 C ATOM 737 C LYS B 17 1.565 2.332 -14.984 1.00 45.52 C ATOM 738 O LYS B 17 1.332 1.349 -14.283 1.00 31.30 O ATOM 739 CB LYS B 17 2.903 4.410 -14.309 1.00 45.32 C ATOM 740 CG LYS B 17 3.173 5.249 -15.561 1.00 24.44 C ATOM 741 CD LYS B 17 4.634 5.123 -15.999 1.00 52.33 C ATOM 742 CE LYS B 17 4.923 6.023 -17.203 1.00 12.11 C ATOM 743 NZ LYS B 17 5.711 7.205 -16.788 1.00 50.41 N ATOM 0 H LYS B 17 1.429 3.126 -12.384 1.00 35.24 H new ATOM 0 HA LYS B 17 0.935 4.357 -15.058 1.00 5.34 H new ATOM 0 HB2 LYS B 17 2.953 5.044 -13.424 1.00 45.32 H new ATOM 0 HB3 LYS B 17 3.678 3.651 -14.202 1.00 45.32 H new ATOM 0 HG2 LYS B 17 2.518 4.924 -16.369 1.00 24.44 H new ATOM 0 HG3 LYS B 17 2.938 6.294 -15.361 1.00 24.44 H new ATOM 0 HD2 LYS B 17 5.290 5.393 -15.172 1.00 52.33 H new ATOM 0 HD3 LYS B 17 4.853 4.086 -16.254 1.00 52.33 H new ATOM 0 HE2 LYS B 17 5.469 5.462 -17.961 1.00 12.11 H new ATOM 0 HE3 LYS B 17 3.986 6.344 -17.658 1.00 12.11 H new ATOM 0 HZ1 LYS B 17 5.899 7.805 -17.616 1.00 50.41 H new ATOM 0 HZ2 LYS B 17 5.176 7.748 -16.081 1.00 50.41 H new ATOM 0 HZ3 LYS B 17 6.613 6.893 -16.375 1.00 50.41 H new ATOM 756 N VAL B 18 1.858 2.281 -16.275 1.00 42.03 N ATOM 757 CA VAL B 18 1.926 1.012 -16.978 1.00 21.31 C ATOM 758 C VAL B 18 3.381 0.714 -17.344 1.00 63.51 C ATOM 759 O VAL B 18 3.833 1.058 -18.436 1.00 21.31 O ATOM 760 CB VAL B 18 0.996 1.034 -18.192 1.00 42.41 C ATOM 761 CG1 VAL B 18 1.206 -0.203 -19.067 1.00 5.00 C ATOM 762 CG2 VAL B 18 -0.466 1.159 -17.761 1.00 75.41 C ATOM 0 H VAL B 18 2.051 3.099 -16.853 1.00 42.03 H new ATOM 0 HA VAL B 18 1.580 0.202 -16.336 1.00 21.31 H new ATOM 0 HB VAL B 18 1.245 1.912 -18.788 1.00 42.41 H new ATOM 0 HG11 VAL B 18 0.532 -0.162 -19.923 1.00 5.00 H new ATOM 0 HG12 VAL B 18 2.238 -0.229 -19.418 1.00 5.00 H new ATOM 0 HG13 VAL B 18 0.998 -1.100 -18.484 1.00 5.00 H new ATOM 0 HG21 VAL B 18 -1.106 1.172 -18.644 1.00 75.41 H new ATOM 0 HG22 VAL B 18 -0.734 0.310 -17.132 1.00 75.41 H new ATOM 0 HG23 VAL B 18 -0.602 2.084 -17.200 1.00 75.41 H new ATOM 772 N LEU B 19 4.075 0.077 -16.412 1.00 42.52 N ATOM 773 CA LEU B 19 5.470 -0.270 -16.624 1.00 32.41 C ATOM 774 C LEU B 19 5.570 -1.295 -17.755 1.00 33.40 C ATOM 775 O LEU B 19 6.460 -1.208 -18.600 1.00 31.30 O ATOM 776 CB LEU B 19 6.111 -0.735 -15.314 1.00 63.25 C ATOM 777 CG LEU B 19 7.465 -0.110 -14.972 1.00 52.01 C ATOM 778 CD1 LEU B 19 7.470 0.434 -13.542 1.00 23.24 C ATOM 779 CD2 LEU B 19 8.604 -1.103 -15.212 1.00 73.43 C ATOM 0 H LEU B 19 3.697 -0.208 -15.508 1.00 42.52 H new ATOM 0 HA LEU B 19 6.037 0.606 -16.937 1.00 32.41 H new ATOM 0 HB2 LEU B 19 5.419 -0.524 -14.499 1.00 63.25 H new ATOM 0 HB3 LEU B 19 6.233 -1.817 -15.356 1.00 63.25 H new ATOM 0 HG LEU B 19 7.630 0.736 -15.640 1.00 52.01 H new ATOM 0 HD11 LEU B 19 8.443 0.873 -13.323 1.00 23.24 H new ATOM 0 HD12 LEU B 19 6.697 1.196 -13.440 1.00 23.24 H new ATOM 0 HD13 LEU B 19 7.273 -0.379 -12.843 1.00 23.24 H new ATOM 0 HD21 LEU B 19 9.555 -0.633 -14.961 1.00 73.43 H new ATOM 0 HD22 LEU B 19 8.458 -1.983 -14.586 1.00 73.43 H new ATOM 0 HD23 LEU B 19 8.612 -1.401 -16.260 1.00 73.43 H new ATOM 791 N GLU B 20 4.644 -2.243 -17.736 1.00 52.44 N ATOM 792 CA GLU B 20 4.616 -3.283 -18.750 1.00 11.33 C ATOM 793 C GLU B 20 3.171 -3.633 -19.111 1.00 62.53 C ATOM 794 O GLU B 20 2.387 -4.022 -18.247 1.00 4.32 O ATOM 795 CB GLU B 20 5.380 -4.524 -18.284 1.00 1.34 C ATOM 796 CG GLU B 20 6.881 -4.240 -18.191 1.00 2.14 C ATOM 797 CD GLU B 20 7.603 -5.353 -17.430 1.00 22.24 C ATOM 798 OE1 GLU B 20 7.122 -6.495 -17.396 1.00 72.25 O ATOM 799 OE2 GLU B 20 8.704 -4.997 -16.858 1.00 72.43 O ATOM 0 H GLU B 20 3.907 -2.312 -17.034 1.00 52.44 H new ATOM 0 HA GLU B 20 5.113 -2.905 -19.644 1.00 11.33 H new ATOM 0 HB2 GLU B 20 5.005 -4.842 -17.311 1.00 1.34 H new ATOM 0 HB3 GLU B 20 5.204 -5.346 -18.978 1.00 1.34 H new ATOM 0 HG2 GLU B 20 7.300 -4.148 -19.193 1.00 2.14 H new ATOM 0 HG3 GLU B 20 7.044 -3.286 -17.689 1.00 2.14 H new ATOM 806 N GLU B 21 2.862 -3.484 -20.392 1.00 11.14 N ATOM 807 CA GLU B 21 1.525 -3.779 -20.879 1.00 23.44 C ATOM 808 C GLU B 21 1.199 -5.259 -20.667 1.00 54.31 C ATOM 809 O GLU B 21 2.101 -6.090 -20.575 1.00 54.22 O ATOM 810 CB GLU B 21 1.379 -3.390 -22.350 1.00 64.23 C ATOM 811 CG GLU B 21 2.162 -4.349 -23.251 1.00 50.40 C ATOM 812 CD GLU B 21 2.148 -3.870 -24.704 1.00 31.12 C ATOM 813 OE1 GLU B 21 1.294 -3.052 -25.079 1.00 64.44 O ATOM 814 OE2 GLU B 21 3.067 -4.378 -25.454 1.00 1.42 O ATOM 0 H GLU B 21 3.515 -3.163 -21.107 1.00 11.14 H new ATOM 0 HA GLU B 21 0.811 -3.184 -20.309 1.00 23.44 H new ATOM 0 HB2 GLU B 21 0.326 -3.401 -22.630 1.00 64.23 H new ATOM 0 HB3 GLU B 21 1.738 -2.371 -22.498 1.00 64.23 H new ATOM 0 HG2 GLU B 21 3.191 -4.426 -22.899 1.00 50.40 H new ATOM 0 HG3 GLU B 21 1.729 -5.347 -23.189 1.00 50.40 H new ATOM 821 N GLY B 22 -0.093 -5.543 -20.597 1.00 53.11 N ATOM 822 CA GLY B 22 -0.550 -6.908 -20.399 1.00 11.30 C ATOM 823 C GLY B 22 -1.797 -7.197 -21.237 1.00 1.53 C ATOM 824 O GLY B 22 -1.939 -6.677 -22.343 1.00 74.24 O ATOM 0 H GLY B 22 -0.838 -4.851 -20.674 1.00 53.11 H new ATOM 0 HA2 GLY B 22 0.244 -7.604 -20.670 1.00 11.30 H new ATOM 0 HA3 GLY B 22 -0.771 -7.072 -19.344 1.00 11.30 H new ATOM 828 N GLY B 23 -2.668 -8.022 -20.678 1.00 33.35 N ATOM 829 CA GLY B 23 -3.898 -8.386 -21.360 1.00 73.21 C ATOM 830 C GLY B 23 -5.032 -8.621 -20.359 1.00 3.30 C ATOM 831 O GLY B 23 -5.719 -9.640 -20.422 1.00 3.44 O ATOM 0 H GLY B 23 -2.547 -8.449 -19.760 1.00 33.35 H new ATOM 0 HA2 GLY B 23 -4.180 -7.595 -22.055 1.00 73.21 H new ATOM 0 HA3 GLY B 23 -3.737 -9.288 -21.951 1.00 73.21 H new ATOM 835 N GLY B 24 -5.192 -7.661 -19.460 1.00 34.14 N ATOM 836 CA GLY B 24 -6.231 -7.751 -18.448 1.00 12.25 C ATOM 837 C GLY B 24 -6.747 -6.362 -18.066 1.00 45.41 C ATOM 838 O GLY B 24 -6.455 -5.379 -18.748 1.00 33.34 O ATOM 0 H GLY B 24 -4.620 -6.818 -19.411 1.00 34.14 H new ATOM 0 HA2 GLY B 24 -7.055 -8.359 -18.821 1.00 12.25 H new ATOM 0 HA3 GLY B 24 -5.839 -8.253 -17.563 1.00 12.25 H new ATOM 842 N THR B 25 -7.503 -6.324 -16.980 1.00 32.10 N ATOM 843 CA THR B 25 -8.062 -5.071 -16.501 1.00 15.04 C ATOM 844 C THR B 25 -7.445 -4.693 -15.153 1.00 35.13 C ATOM 845 O THR B 25 -7.096 -5.565 -14.358 1.00 72.35 O ATOM 846 CB THR B 25 -9.584 -5.221 -16.451 1.00 54.11 C ATOM 847 OG1 THR B 25 -9.971 -5.296 -17.820 1.00 3.33 O ATOM 848 CG2 THR B 25 -10.281 -3.959 -15.935 1.00 24.24 C ATOM 0 H THR B 25 -7.742 -7.141 -16.417 1.00 32.10 H new ATOM 0 HA THR B 25 -7.824 -4.248 -17.175 1.00 15.04 H new ATOM 0 HB THR B 25 -9.844 -6.066 -15.813 1.00 54.11 H new ATOM 0 HG1 THR B 25 -10.944 -5.396 -17.880 1.00 3.33 H new ATOM 0 HG21 THR B 25 -11.359 -4.119 -15.920 1.00 24.24 H new ATOM 0 HG22 THR B 25 -9.933 -3.738 -14.926 1.00 24.24 H new ATOM 0 HG23 THR B 25 -10.048 -3.121 -16.591 1.00 24.24 H new ATOM 856 N LEU B 26 -7.328 -3.391 -14.937 1.00 1.44 N ATOM 857 CA LEU B 26 -6.759 -2.886 -13.698 1.00 63.13 C ATOM 858 C LEU B 26 -7.888 -2.501 -12.741 1.00 73.25 C ATOM 859 O LEU B 26 -8.343 -1.359 -12.740 1.00 43.33 O ATOM 860 CB LEU B 26 -5.780 -1.746 -13.985 1.00 54.40 C ATOM 861 CG LEU B 26 -4.545 -2.112 -14.811 1.00 34.30 C ATOM 862 CD1 LEU B 26 -3.709 -0.870 -15.129 1.00 74.43 C ATOM 863 CD2 LEU B 26 -3.720 -3.194 -14.113 1.00 74.53 C ATOM 0 H LEU B 26 -7.617 -2.670 -15.598 1.00 1.44 H new ATOM 0 HA LEU B 26 -6.174 -3.662 -13.204 1.00 63.13 H new ATOM 0 HB2 LEU B 26 -6.319 -0.954 -14.505 1.00 54.40 H new ATOM 0 HB3 LEU B 26 -5.446 -1.332 -13.033 1.00 54.40 H new ATOM 0 HG LEU B 26 -4.881 -2.526 -15.762 1.00 34.30 H new ATOM 0 HD11 LEU B 26 -2.838 -1.159 -15.717 1.00 74.43 H new ATOM 0 HD12 LEU B 26 -4.312 -0.162 -15.697 1.00 74.43 H new ATOM 0 HD13 LEU B 26 -3.382 -0.404 -14.200 1.00 74.43 H new ATOM 0 HD21 LEU B 26 -2.848 -3.436 -14.721 1.00 74.53 H new ATOM 0 HD22 LEU B 26 -3.393 -2.831 -13.139 1.00 74.53 H new ATOM 0 HD23 LEU B 26 -4.330 -4.088 -13.981 1.00 74.53 H new ATOM 875 N VAL B 27 -8.309 -3.477 -11.951 1.00 33.44 N ATOM 876 CA VAL B 27 -9.378 -3.256 -10.992 1.00 10.43 C ATOM 877 C VAL B 27 -8.803 -2.591 -9.739 1.00 23.22 C ATOM 878 O VAL B 27 -7.609 -2.707 -9.463 1.00 72.41 O ATOM 879 CB VAL B 27 -10.097 -4.573 -10.694 1.00 24.12 C ATOM 880 CG1 VAL B 27 -10.909 -4.474 -9.401 1.00 23.34 C ATOM 881 CG2 VAL B 27 -10.984 -4.991 -11.868 1.00 0.14 C ATOM 0 H VAL B 27 -7.929 -4.424 -11.955 1.00 33.44 H new ATOM 0 HA VAL B 27 -10.127 -2.580 -11.405 1.00 10.43 H new ATOM 0 HB VAL B 27 -9.339 -5.344 -10.555 1.00 24.12 H new ATOM 0 HG11 VAL B 27 -11.410 -5.423 -9.212 1.00 23.34 H new ATOM 0 HG12 VAL B 27 -10.243 -4.244 -8.570 1.00 23.34 H new ATOM 0 HG13 VAL B 27 -11.654 -3.684 -9.499 1.00 23.34 H new ATOM 0 HG21 VAL B 27 -11.484 -5.930 -11.630 1.00 0.14 H new ATOM 0 HG22 VAL B 27 -11.731 -4.219 -12.052 1.00 0.14 H new ATOM 0 HG23 VAL B 27 -10.370 -5.122 -12.759 1.00 0.14 H new ATOM 891 N CYS B 28 -9.677 -1.911 -9.013 1.00 34.11 N ATOM 892 CA CYS B 28 -9.272 -1.229 -7.796 1.00 24.31 C ATOM 893 C CYS B 28 -10.523 -0.665 -7.121 1.00 31.34 C ATOM 894 O CYS B 28 -11.306 0.045 -7.750 1.00 21.43 O ATOM 895 CB CYS B 28 -8.235 -0.140 -8.077 1.00 42.11 C ATOM 896 SG CYS B 28 -8.927 1.434 -8.703 1.00 12.50 S ATOM 0 H CYS B 28 -10.666 -1.817 -9.245 1.00 34.11 H new ATOM 0 HA CYS B 28 -8.787 -1.937 -7.124 1.00 24.31 H new ATOM 0 HB2 CYS B 28 -7.683 0.062 -7.159 1.00 42.11 H new ATOM 0 HB3 CYS B 28 -7.517 -0.520 -8.804 1.00 42.11 H new ATOM 0 HG CYS B 28 -8.830 2.347 -7.783 1.00 12.50 H new ATOM 901 N CYS B 29 -10.673 -1.003 -5.848 1.00 31.23 N ATOM 902 CA CYS B 29 -11.816 -0.540 -5.081 1.00 54.40 C ATOM 903 C CYS B 29 -13.082 -0.797 -5.901 1.00 22.44 C ATOM 904 O CYS B 29 -13.749 0.142 -6.332 1.00 13.33 O ATOM 905 CB CYS B 29 -11.678 0.934 -4.693 1.00 61.12 C ATOM 906 SG CYS B 29 -11.980 2.117 -6.055 1.00 14.31 S ATOM 0 H CYS B 29 -10.022 -1.592 -5.329 1.00 31.23 H new ATOM 0 HA CYS B 29 -11.874 -1.092 -4.143 1.00 54.40 H new ATOM 0 HB2 CYS B 29 -12.375 1.149 -3.883 1.00 61.12 H new ATOM 0 HB3 CYS B 29 -10.674 1.100 -4.302 1.00 61.12 H new ATOM 0 HG CYS B 29 -11.527 1.622 -7.168 1.00 14.31 H new ATOM 911 N GLY B 30 -13.375 -2.075 -6.092 1.00 61.31 N ATOM 912 CA GLY B 30 -14.549 -2.469 -6.852 1.00 54.23 C ATOM 913 C GLY B 30 -14.793 -1.510 -8.019 1.00 1.51 C ATOM 914 O GLY B 30 -15.937 -1.266 -8.399 1.00 52.12 O ATOM 0 H GLY B 30 -12.819 -2.851 -5.733 1.00 61.31 H new ATOM 0 HA2 GLY B 30 -14.418 -3.483 -7.231 1.00 54.23 H new ATOM 0 HA3 GLY B 30 -15.422 -2.483 -6.199 1.00 54.23 H new ATOM 918 N GLU B 31 -13.698 -0.990 -8.556 1.00 21.21 N ATOM 919 CA GLU B 31 -13.778 -0.063 -9.671 1.00 54.43 C ATOM 920 C GLU B 31 -12.619 -0.298 -10.642 1.00 20.22 C ATOM 921 O GLU B 31 -11.466 -0.396 -10.225 1.00 32.15 O ATOM 922 CB GLU B 31 -13.797 1.386 -9.180 1.00 43.31 C ATOM 923 CG GLU B 31 -13.527 2.358 -10.330 1.00 3.13 C ATOM 924 CD GLU B 31 -13.832 3.799 -9.913 1.00 65.21 C ATOM 925 OE1 GLU B 31 -14.689 4.025 -9.045 1.00 71.15 O ATOM 926 OE2 GLU B 31 -13.142 4.701 -10.524 1.00 11.32 O ATOM 0 H GLU B 31 -12.750 -1.194 -8.239 1.00 21.21 H new ATOM 0 HA GLU B 31 -14.713 -0.244 -10.202 1.00 54.43 H new ATOM 0 HB2 GLU B 31 -14.765 1.609 -8.730 1.00 43.31 H new ATOM 0 HB3 GLU B 31 -13.046 1.520 -8.402 1.00 43.31 H new ATOM 0 HG2 GLU B 31 -12.485 2.278 -10.641 1.00 3.13 H new ATOM 0 HG3 GLU B 31 -14.139 2.087 -11.191 1.00 3.13 H new ATOM 933 N ASP B 32 -12.965 -0.381 -11.918 1.00 41.33 N ATOM 934 CA ASP B 32 -11.967 -0.602 -12.951 1.00 72.40 C ATOM 935 C ASP B 32 -11.224 0.706 -13.225 1.00 1.43 C ATOM 936 O ASP B 32 -11.722 1.566 -13.950 1.00 11.42 O ATOM 937 CB ASP B 32 -12.620 -1.059 -14.257 1.00 41.04 C ATOM 938 CG ASP B 32 -13.828 -0.231 -14.701 1.00 24.23 C ATOM 939 OD1 ASP B 32 -14.870 -0.212 -14.030 1.00 21.24 O ATOM 940 OD2 ASP B 32 -13.665 0.423 -15.800 1.00 55.15 O ATOM 0 H ASP B 32 -13.922 -0.299 -12.260 1.00 41.33 H new ATOM 0 HA ASP B 32 -11.283 -1.375 -12.600 1.00 72.40 H new ATOM 0 HB2 ASP B 32 -11.871 -1.034 -15.048 1.00 41.04 H new ATOM 0 HB3 ASP B 32 -12.932 -2.098 -14.146 1.00 41.04 H new ATOM 945 N MET B 33 -10.044 0.816 -12.632 1.00 32.34 N ATOM 946 CA MET B 33 -9.228 2.004 -12.803 1.00 51.42 C ATOM 947 C MET B 33 -9.302 2.518 -14.242 1.00 22.13 C ATOM 948 O MET B 33 -9.016 1.779 -15.184 1.00 51.51 O ATOM 949 CB MET B 33 -7.774 1.682 -12.450 1.00 70.42 C ATOM 950 CG MET B 33 -7.163 2.782 -11.580 1.00 74.14 C ATOM 951 SD MET B 33 -6.034 2.067 -10.396 1.00 54.43 S ATOM 952 CE MET B 33 -5.215 0.868 -11.434 1.00 40.33 C ATOM 0 H MET B 33 -9.634 0.100 -12.032 1.00 32.34 H new ATOM 0 HA MET B 33 -9.608 2.781 -12.139 1.00 51.42 H new ATOM 0 HB2 MET B 33 -7.727 0.729 -11.923 1.00 70.42 H new ATOM 0 HB3 MET B 33 -7.191 1.570 -13.364 1.00 70.42 H new ATOM 0 HG2 MET B 33 -6.638 3.503 -12.206 1.00 74.14 H new ATOM 0 HG3 MET B 33 -7.952 3.326 -11.060 1.00 74.14 H new ATOM 0 HE1 MET B 33 -4.248 0.612 -11.001 1.00 40.33 H new ATOM 0 HE2 MET B 33 -5.829 -0.029 -11.508 1.00 40.33 H new ATOM 0 HE3 MET B 33 -5.067 1.289 -12.429 1.00 40.33 H new ATOM 962 N VAL B 34 -9.687 3.779 -14.368 1.00 4.42 N ATOM 963 CA VAL B 34 -9.803 4.400 -15.676 1.00 43.23 C ATOM 964 C VAL B 34 -8.407 4.774 -16.183 1.00 54.43 C ATOM 965 O VAL B 34 -7.466 4.881 -15.399 1.00 73.31 O ATOM 966 CB VAL B 34 -10.754 5.597 -15.606 1.00 62.20 C ATOM 967 CG1 VAL B 34 -11.228 6.003 -17.003 1.00 24.24 C ATOM 968 CG2 VAL B 34 -11.941 5.300 -14.688 1.00 71.13 C ATOM 0 H VAL B 34 -9.923 4.388 -13.585 1.00 4.42 H new ATOM 0 HA VAL B 34 -10.234 3.702 -16.393 1.00 43.23 H new ATOM 0 HB VAL B 34 -10.205 6.438 -15.182 1.00 62.20 H new ATOM 0 HG11 VAL B 34 -11.902 6.856 -16.925 1.00 24.24 H new ATOM 0 HG12 VAL B 34 -10.368 6.276 -17.614 1.00 24.24 H new ATOM 0 HG13 VAL B 34 -11.752 5.167 -17.467 1.00 24.24 H new ATOM 0 HG21 VAL B 34 -12.602 6.166 -14.656 1.00 71.13 H new ATOM 0 HG22 VAL B 34 -12.490 4.439 -15.070 1.00 71.13 H new ATOM 0 HG23 VAL B 34 -11.578 5.082 -13.683 1.00 71.13 H new ATOM 978 N LYS B 35 -8.320 4.962 -17.491 1.00 50.54 N ATOM 979 CA LYS B 35 -7.056 5.322 -18.113 1.00 1.03 C ATOM 980 C LYS B 35 -7.156 6.741 -18.678 1.00 30.44 C ATOM 981 O LYS B 35 -8.224 7.164 -19.118 1.00 33.11 O ATOM 982 CB LYS B 35 -6.652 4.274 -19.152 1.00 34.30 C ATOM 983 CG LYS B 35 -7.111 4.684 -20.553 1.00 11.43 C ATOM 984 CD LYS B 35 -6.001 5.429 -21.297 1.00 20.42 C ATOM 985 CE LYS B 35 -4.861 4.480 -21.672 1.00 63.14 C ATOM 986 NZ LYS B 35 -3.557 5.174 -21.576 1.00 32.33 N ATOM 0 H LYS B 35 -9.103 4.872 -18.138 1.00 50.54 H new ATOM 0 HA LYS B 35 -6.256 5.329 -17.373 1.00 1.03 H new ATOM 0 HB2 LYS B 35 -5.570 4.147 -19.143 1.00 34.30 H new ATOM 0 HB3 LYS B 35 -7.089 3.310 -18.890 1.00 34.30 H new ATOM 0 HG2 LYS B 35 -7.402 3.798 -21.118 1.00 11.43 H new ATOM 0 HG3 LYS B 35 -7.994 5.319 -20.479 1.00 11.43 H new ATOM 0 HD2 LYS B 35 -6.407 5.889 -22.198 1.00 20.42 H new ATOM 0 HD3 LYS B 35 -5.617 6.236 -20.672 1.00 20.42 H new ATOM 0 HE2 LYS B 35 -4.868 3.614 -21.010 1.00 63.14 H new ATOM 0 HE3 LYS B 35 -5.008 4.108 -22.686 1.00 63.14 H new ATOM 0 HZ1 LYS B 35 -2.921 4.823 -22.321 1.00 32.33 H new ATOM 0 HZ2 LYS B 35 -3.699 6.197 -21.695 1.00 32.33 H new ATOM 0 HZ3 LYS B 35 -3.133 4.990 -20.644 1.00 32.33 H new ATOM 999 N GLN B 36 -6.029 7.436 -18.647 1.00 10.43 N ATOM 1000 CA GLN B 36 -5.975 8.798 -19.150 1.00 33.24 C ATOM 1001 C GLN B 36 -5.500 8.809 -20.603 1.00 64.04 C ATOM 1002 O GLN B 36 -4.732 9.683 -21.003 1.00 52.32 O ATOM 1003 CB GLN B 36 -5.078 9.672 -18.273 1.00 5.43 C ATOM 1004 CG GLN B 36 -5.144 9.231 -16.809 1.00 2.41 C ATOM 1005 CD GLN B 36 -6.457 9.675 -16.161 1.00 71.23 C ATOM 1006 OE1 GLN B 36 -6.592 10.783 -15.667 1.00 75.33 O ATOM 1007 NE2 GLN B 36 -7.414 8.751 -16.190 1.00 40.13 N ATOM 0 H GLN B 36 -5.145 7.081 -18.281 1.00 10.43 H new ATOM 0 HA GLN B 36 -6.981 9.217 -19.114 1.00 33.24 H new ATOM 0 HB2 GLN B 36 -4.049 9.614 -18.628 1.00 5.43 H new ATOM 0 HB3 GLN B 36 -5.386 10.714 -18.357 1.00 5.43 H new ATOM 0 HG2 GLN B 36 -5.053 8.147 -16.748 1.00 2.41 H new ATOM 0 HG3 GLN B 36 -4.302 9.653 -16.260 1.00 2.41 H new ATOM 0 HE21 GLN B 36 -7.234 7.844 -16.620 1.00 40.13 H new ATOM 0 HE22 GLN B 36 -8.328 8.950 -15.783 1.00 40.13 H new