USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 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: A 1 ALA N :NH3+ 132:sc= 0.076 (180deg=0) USER MOD Set 1.2: B 115 SER OG : rot 170:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 127:sc= 0.0695 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.011 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 130:sc= 1.34 USER MOD Single : A 17 SER OG : rot -179:sc= 1.32 USER MOD Single : A 23 SER OG : rot 7:sc= 1.01 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0588 USER MOD Single : B 102 THR OG1 : rot -130:sc= 0.22 USER MOD Single : B 104 TYR OH : rot -30:sc= -0.0648 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0 USER MOD Single : B 112 THR OG1 : rot -61:sc= 0.123 USER MOD Single : B 117 SER OG : rot 125:sc= 1.44 USER MOD Single : B 123 SER OG : rot 13:sc= 0.859 USER MOD Single : B 127 TYR OH : rot 180:sc= -0.752 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.154 -0.961 5.529 1.00 62.05 N ATOM 2 CA ALA A 1 -10.656 -1.029 4.155 1.00 43.25 C ATOM 3 C ALA A 1 -9.599 -2.109 4.071 1.00 14.43 C ATOM 4 O ALA A 1 -8.889 -2.349 5.045 1.00 54.31 O ATOM 5 CB ALA A 1 -10.070 0.319 3.744 1.00 53.32 C ATOM 0 H1 ALA A 1 -11.166 0.030 5.845 1.00 62.05 H new ATOM 0 H2 ALA A 1 -12.118 -1.349 5.568 1.00 62.05 H new ATOM 0 H3 ALA A 1 -10.532 -1.515 6.151 1.00 62.05 H new ATOM 0 HA ALA A 1 -11.475 -1.268 3.477 1.00 43.25 H new ATOM 0 HB1 ALA A 1 -9.702 0.259 2.720 1.00 53.32 H new ATOM 0 HB2 ALA A 1 -10.842 1.086 3.808 1.00 53.32 H new ATOM 0 HB3 ALA A 1 -9.247 0.576 4.411 1.00 53.32 H new ATOM 13 N THR A 2 -9.484 -2.768 2.943 1.00 31.24 N ATOM 14 CA THR A 2 -8.472 -3.777 2.801 1.00 34.30 C ATOM 15 C THR A 2 -7.653 -3.498 1.558 1.00 13.31 C ATOM 16 O THR A 2 -8.141 -3.622 0.438 1.00 53.22 O ATOM 17 CB THR A 2 -9.103 -5.182 2.709 1.00 41.24 C ATOM 18 OG1 THR A 2 -9.931 -5.409 3.862 1.00 34.10 O ATOM 19 CG2 THR A 2 -8.026 -6.262 2.642 1.00 2.12 C ATOM 0 H THR A 2 -10.072 -2.624 2.122 1.00 31.24 H new ATOM 0 HA THR A 2 -7.828 -3.750 3.680 1.00 34.30 H new ATOM 0 HB THR A 2 -9.702 -5.232 1.800 1.00 41.24 H new ATOM 0 HG1 THR A 2 -10.334 -6.300 3.805 1.00 34.10 H new ATOM 0 HG21 THR A 2 -8.498 -7.243 2.578 1.00 2.12 H new ATOM 0 HG22 THR A 2 -7.403 -6.101 1.762 1.00 2.12 H new ATOM 0 HG23 THR A 2 -7.407 -6.215 3.538 1.00 2.12 H new ATOM 27 N CYS A 3 -6.426 -3.144 1.762 1.00 22.22 N ATOM 28 CA CYS A 3 -5.530 -2.831 0.697 1.00 12.43 C ATOM 29 C CYS A 3 -4.339 -3.761 0.839 1.00 64.14 C ATOM 30 O CYS A 3 -4.174 -4.398 1.888 1.00 73.42 O ATOM 31 CB CYS A 3 -5.052 -1.369 0.799 1.00 12.33 C ATOM 32 SG CYS A 3 -6.350 -0.053 0.960 1.00 64.30 S ATOM 0 H CYS A 3 -6.011 -3.063 2.690 1.00 22.22 H new ATOM 0 HA CYS A 3 -6.026 -2.954 -0.266 1.00 12.43 H new ATOM 0 HB2 CYS A 3 -4.386 -1.292 1.659 1.00 12.33 H new ATOM 0 HB3 CYS A 3 -4.456 -1.147 -0.086 1.00 12.33 H new ATOM 37 N TYR A 4 -3.513 -3.838 -0.169 1.00 71.45 N ATOM 38 CA TYR A 4 -2.376 -4.726 -0.151 1.00 60.13 C ATOM 39 C TYR A 4 -1.294 -4.236 -1.080 1.00 22.23 C ATOM 40 O TYR A 4 -1.585 -3.655 -2.133 1.00 55.31 O ATOM 41 CB TYR A 4 -2.795 -6.195 -0.427 1.00 71.20 C ATOM 42 CG TYR A 4 -3.721 -6.397 -1.614 1.00 35.01 C ATOM 43 CD1 TYR A 4 -5.104 -6.311 -1.451 1.00 75.45 C ATOM 44 CD2 TYR A 4 -3.232 -6.684 -2.877 1.00 42.22 C ATOM 45 CE1 TYR A 4 -5.962 -6.498 -2.507 1.00 44.21 C ATOM 46 CE2 TYR A 4 -4.093 -6.876 -3.939 1.00 50.03 C ATOM 47 CZ TYR A 4 -5.451 -6.782 -3.749 1.00 20.25 C ATOM 48 OH TYR A 4 -6.304 -6.981 -4.814 1.00 74.22 O ATOM 0 H TYR A 4 -3.606 -3.290 -1.024 1.00 71.45 H new ATOM 0 HA TYR A 4 -1.952 -4.719 0.853 1.00 60.13 H new ATOM 0 HB2 TYR A 4 -1.894 -6.788 -0.586 1.00 71.20 H new ATOM 0 HB3 TYR A 4 -3.283 -6.589 0.464 1.00 71.20 H new ATOM 0 HD1 TYR A 4 -5.508 -6.093 -0.474 1.00 75.45 H new ATOM 0 HD2 TYR A 4 -2.166 -6.758 -3.033 1.00 42.22 H new ATOM 0 HE1 TYR A 4 -7.029 -6.422 -2.361 1.00 44.21 H new ATOM 0 HE2 TYR A 4 -3.699 -7.100 -4.919 1.00 50.03 H new ATOM 0 HH TYR A 4 -6.047 -6.391 -5.553 1.00 74.22 H new ATOM 58 N CYS A 5 -0.066 -4.444 -0.681 1.00 52.41 N ATOM 59 CA CYS A 5 1.073 -3.957 -1.414 1.00 22.43 C ATOM 60 C CYS A 5 1.566 -5.051 -2.339 1.00 54.32 C ATOM 61 O CYS A 5 2.137 -6.056 -1.874 1.00 74.11 O ATOM 62 CB CYS A 5 2.200 -3.613 -0.448 1.00 21.55 C ATOM 63 SG CYS A 5 1.702 -2.624 0.978 1.00 21.52 S ATOM 0 H CYS A 5 0.173 -4.959 0.166 1.00 52.41 H new ATOM 0 HA CYS A 5 0.783 -3.071 -1.979 1.00 22.43 H new ATOM 0 HB2 CYS A 5 2.648 -4.540 -0.090 1.00 21.55 H new ATOM 0 HB3 CYS A 5 2.975 -3.074 -0.993 1.00 21.55 H new ATOM 68 N ARG A 6 1.353 -4.898 -3.617 1.00 14.41 N ATOM 69 CA ARG A 6 1.789 -5.912 -4.537 1.00 61.41 C ATOM 70 C ARG A 6 2.655 -5.324 -5.609 1.00 1.00 C ATOM 71 O ARG A 6 2.605 -4.144 -5.865 1.00 34.15 O ATOM 72 CB ARG A 6 0.623 -6.674 -5.134 1.00 24.23 C ATOM 73 CG ARG A 6 -0.326 -5.874 -5.999 1.00 22.13 C ATOM 74 CD ARG A 6 -1.398 -6.789 -6.512 1.00 1.30 C ATOM 75 NE ARG A 6 -0.839 -7.931 -7.241 1.00 52.53 N ATOM 76 CZ ARG A 6 -1.461 -9.091 -7.455 1.00 65.42 C ATOM 77 NH1 ARG A 6 -2.678 -9.296 -6.964 1.00 75.12 N ATOM 78 NH2 ARG A 6 -0.850 -10.048 -8.143 1.00 21.11 N ATOM 0 H ARG A 6 0.888 -4.095 -4.040 1.00 14.41 H new ATOM 0 HA ARG A 6 2.385 -6.629 -3.972 1.00 61.41 H new ATOM 0 HB2 ARG A 6 1.020 -7.495 -5.730 1.00 24.23 H new ATOM 0 HB3 ARG A 6 0.051 -7.119 -4.319 1.00 24.23 H new ATOM 0 HG2 ARG A 6 -0.767 -5.061 -5.423 1.00 22.13 H new ATOM 0 HG3 ARG A 6 0.213 -5.420 -6.831 1.00 22.13 H new ATOM 0 HD2 ARG A 6 -1.998 -7.150 -5.676 1.00 1.30 H new ATOM 0 HD3 ARG A 6 -2.067 -6.232 -7.168 1.00 1.30 H new ATOM 0 HE ARG A 6 0.104 -7.830 -7.616 1.00 52.53 H new ATOM 0 HH11 ARG A 6 -3.139 -8.565 -6.422 1.00 75.12 H new ATOM 0 HH12 ARG A 6 -3.152 -10.184 -7.129 1.00 75.12 H new ATOM 0 HH21 ARG A 6 0.091 -9.894 -8.505 1.00 21.11 H new ATOM 0 HH22 ARG A 6 -1.322 -10.937 -8.309 1.00 21.11 H new ATOM 92 N THR A 7 3.420 -6.141 -6.243 1.00 61.01 N ATOM 93 CA THR A 7 4.364 -5.671 -7.225 1.00 64.32 C ATOM 94 C THR A 7 3.849 -5.813 -8.637 1.00 61.02 C ATOM 95 O THR A 7 4.577 -5.573 -9.609 1.00 22.31 O ATOM 96 CB THR A 7 5.679 -6.401 -7.063 1.00 43.03 C ATOM 97 OG1 THR A 7 5.432 -7.814 -7.012 1.00 1.31 O ATOM 98 CG2 THR A 7 6.355 -5.960 -5.798 1.00 53.33 C ATOM 0 H THR A 7 3.418 -7.152 -6.105 1.00 61.01 H new ATOM 0 HA THR A 7 4.514 -4.605 -7.052 1.00 64.32 H new ATOM 0 HB THR A 7 6.327 -6.173 -7.909 1.00 43.03 H new ATOM 0 HG1 THR A 7 6.282 -8.291 -6.909 1.00 1.31 H new ATOM 0 HG21 THR A 7 7.301 -6.490 -5.687 1.00 53.33 H new ATOM 0 HG22 THR A 7 6.542 -4.887 -5.841 1.00 53.33 H new ATOM 0 HG23 THR A 7 5.713 -6.183 -4.946 1.00 53.33 H new ATOM 106 N GLY A 8 2.610 -6.166 -8.758 1.00 43.34 N ATOM 107 CA GLY A 8 2.036 -6.327 -10.046 1.00 14.43 C ATOM 108 C GLY A 8 0.640 -5.814 -10.087 1.00 60.01 C ATOM 109 O GLY A 8 0.247 -5.002 -9.242 1.00 11.45 O ATOM 0 H GLY A 8 1.979 -6.347 -7.977 1.00 43.34 H new ATOM 0 HA2 GLY A 8 2.641 -5.800 -10.784 1.00 14.43 H new ATOM 0 HA3 GLY A 8 2.046 -7.382 -10.321 1.00 14.43 H new ATOM 113 N ARG A 9 -0.107 -6.289 -11.024 1.00 10.32 N ATOM 114 CA ARG A 9 -1.471 -5.894 -11.180 1.00 62.51 C ATOM 115 C ARG A 9 -2.373 -6.914 -10.530 1.00 40.50 C ATOM 116 O ARG A 9 -1.951 -8.031 -10.253 1.00 52.33 O ATOM 117 CB ARG A 9 -1.804 -5.698 -12.662 1.00 2.04 C ATOM 118 CG ARG A 9 -1.510 -6.890 -13.553 1.00 43.35 C ATOM 119 CD ARG A 9 -1.792 -6.550 -15.006 1.00 63.24 C ATOM 120 NE ARG A 9 -1.496 -7.653 -15.927 1.00 4.05 N ATOM 121 CZ ARG A 9 -1.433 -7.522 -17.265 1.00 65.01 C ATOM 122 NH1 ARG A 9 -1.610 -6.334 -17.829 1.00 12.43 N ATOM 123 NH2 ARG A 9 -1.181 -8.574 -18.026 1.00 42.03 N ATOM 0 H ARG A 9 0.213 -6.970 -11.713 1.00 10.32 H new ATOM 0 HA ARG A 9 -1.633 -4.937 -10.684 1.00 62.51 H new ATOM 0 HB2 ARG A 9 -2.862 -5.451 -12.751 1.00 2.04 H new ATOM 0 HB3 ARG A 9 -1.244 -4.840 -13.033 1.00 2.04 H new ATOM 0 HG2 ARG A 9 -0.468 -7.189 -13.439 1.00 43.35 H new ATOM 0 HG3 ARG A 9 -2.120 -7.740 -13.247 1.00 43.35 H new ATOM 0 HD2 ARG A 9 -2.840 -6.270 -15.110 1.00 63.24 H new ATOM 0 HD3 ARG A 9 -1.200 -5.680 -15.290 1.00 63.24 H new ATOM 0 HE ARG A 9 -1.327 -8.577 -15.528 1.00 4.05 H new ATOM 0 HH11 ARG A 9 -1.795 -5.516 -17.248 1.00 12.43 H new ATOM 0 HH12 ARG A 9 -1.561 -6.239 -18.843 1.00 12.43 H new ATOM 0 HH21 ARG A 9 -1.034 -9.489 -17.599 1.00 42.03 H new ATOM 0 HH22 ARG A 9 -1.134 -8.471 -19.040 1.00 42.03 H new ATOM 137 N CYS A 10 -3.598 -6.561 -10.306 1.00 65.23 N ATOM 138 CA CYS A 10 -4.497 -7.439 -9.605 1.00 25.53 C ATOM 139 C CYS A 10 -5.716 -7.694 -10.431 1.00 60.25 C ATOM 140 O CYS A 10 -6.133 -6.815 -11.211 1.00 30.45 O ATOM 141 CB CYS A 10 -4.823 -6.895 -8.185 1.00 73.44 C ATOM 142 SG CYS A 10 -5.277 -5.138 -8.105 1.00 33.13 S ATOM 0 H CYS A 10 -4.005 -5.672 -10.596 1.00 65.23 H new ATOM 0 HA CYS A 10 -4.009 -8.401 -9.450 1.00 25.53 H new ATOM 0 HB2 CYS A 10 -5.641 -7.483 -7.769 1.00 73.44 H new ATOM 0 HB3 CYS A 10 -3.956 -7.058 -7.545 1.00 73.44 H new ATOM 147 N ALA A 11 -6.286 -8.892 -10.287 1.00 1.12 N ATOM 148 CA ALA A 11 -7.389 -9.335 -11.121 1.00 60.14 C ATOM 149 C ALA A 11 -8.673 -8.621 -10.783 1.00 32.05 C ATOM 150 O ALA A 11 -9.510 -9.105 -10.012 1.00 32.11 O ATOM 151 CB ALA A 11 -7.559 -10.844 -11.072 1.00 41.45 C ATOM 0 H ALA A 11 -5.992 -9.576 -9.589 1.00 1.12 H new ATOM 0 HA ALA A 11 -7.137 -9.070 -12.148 1.00 60.14 H new ATOM 0 HB1 ALA A 11 -8.394 -11.137 -11.709 1.00 41.45 H new ATOM 0 HB2 ALA A 11 -6.647 -11.325 -11.426 1.00 41.45 H new ATOM 0 HB3 ALA A 11 -7.758 -11.155 -10.046 1.00 41.45 H new ATOM 157 N THR A 12 -8.768 -7.446 -11.328 1.00 62.44 N ATOM 158 CA THR A 12 -9.860 -6.538 -11.178 1.00 63.50 C ATOM 159 C THR A 12 -9.457 -5.235 -11.867 1.00 23.44 C ATOM 160 O THR A 12 -10.264 -4.619 -12.576 1.00 74.24 O ATOM 161 CB THR A 12 -10.239 -6.273 -9.655 1.00 24.32 C ATOM 162 OG1 THR A 12 -11.326 -5.342 -9.557 1.00 53.44 O ATOM 163 CG2 THR A 12 -9.052 -5.758 -8.831 1.00 22.35 C ATOM 0 H THR A 12 -8.034 -7.073 -11.930 1.00 62.44 H new ATOM 0 HA THR A 12 -10.752 -6.971 -11.631 1.00 63.50 H new ATOM 0 HB THR A 12 -10.538 -7.236 -9.241 1.00 24.32 H new ATOM 0 HG1 THR A 12 -11.545 -5.193 -8.613 1.00 53.44 H new ATOM 0 HG21 THR A 12 -9.368 -5.595 -7.801 1.00 22.35 H new ATOM 0 HG22 THR A 12 -8.248 -6.494 -8.852 1.00 22.35 H new ATOM 0 HG23 THR A 12 -8.695 -4.819 -9.254 1.00 22.35 H new ATOM 171 N ARG A 13 -8.156 -4.864 -11.696 1.00 3.32 N ATOM 172 CA ARG A 13 -7.580 -3.629 -12.240 1.00 64.03 C ATOM 173 C ARG A 13 -8.342 -2.397 -11.726 1.00 23.11 C ATOM 174 O ARG A 13 -9.211 -2.538 -10.866 1.00 71.20 O ATOM 175 CB ARG A 13 -7.532 -3.686 -13.768 1.00 51.01 C ATOM 176 CG ARG A 13 -6.644 -4.798 -14.315 1.00 74.23 C ATOM 177 CD ARG A 13 -5.175 -4.512 -14.045 1.00 31.33 C ATOM 178 NE ARG A 13 -4.735 -3.322 -14.777 1.00 0.51 N ATOM 179 CZ ARG A 13 -3.696 -2.546 -14.472 1.00 43.42 C ATOM 180 NH1 ARG A 13 -3.006 -2.737 -13.355 1.00 43.45 N ATOM 181 NH2 ARG A 13 -3.374 -1.557 -15.277 1.00 31.42 N ATOM 0 H ARG A 13 -7.485 -5.426 -11.172 1.00 3.32 H new ATOM 0 HA ARG A 13 -6.553 -3.536 -11.888 1.00 64.03 H new ATOM 0 HB2 ARG A 13 -8.544 -3.822 -14.149 1.00 51.01 H new ATOM 0 HB3 ARG A 13 -7.174 -2.729 -14.147 1.00 51.01 H new ATOM 0 HG2 ARG A 13 -6.922 -5.747 -13.858 1.00 74.23 H new ATOM 0 HG3 ARG A 13 -6.806 -4.902 -15.388 1.00 74.23 H new ATOM 0 HD2 ARG A 13 -5.019 -4.366 -12.976 1.00 31.33 H new ATOM 0 HD3 ARG A 13 -4.572 -5.370 -14.341 1.00 31.33 H new ATOM 0 HE ARG A 13 -5.277 -3.062 -15.601 1.00 0.51 H new ATOM 0 HH11 ARG A 13 -3.269 -3.487 -12.715 1.00 43.45 H new ATOM 0 HH12 ARG A 13 -2.213 -2.134 -13.136 1.00 43.45 H new ATOM 0 HH21 ARG A 13 -3.918 -1.391 -16.124 1.00 31.42 H new ATOM 0 HH22 ARG A 13 -2.581 -0.956 -15.054 1.00 31.42 H new ATOM 195 N GLU A 14 -7.954 -1.190 -12.189 1.00 13.14 N ATOM 196 CA GLU A 14 -8.617 0.105 -11.821 1.00 74.25 C ATOM 197 C GLU A 14 -8.362 0.508 -10.337 1.00 52.51 C ATOM 198 O GLU A 14 -8.359 1.689 -9.975 1.00 42.14 O ATOM 199 CB GLU A 14 -10.126 0.001 -12.096 1.00 14.33 C ATOM 200 CG GLU A 14 -10.940 1.232 -11.768 1.00 2.42 C ATOM 201 CD GLU A 14 -12.405 0.975 -11.935 1.00 51.21 C ATOM 202 OE1 GLU A 14 -12.917 1.101 -13.061 1.00 52.45 O ATOM 203 OE2 GLU A 14 -13.074 0.616 -10.943 1.00 61.42 O ATOM 0 H GLU A 14 -7.171 -1.073 -12.832 1.00 13.14 H new ATOM 0 HA GLU A 14 -8.178 0.890 -12.437 1.00 74.25 H new ATOM 0 HB2 GLU A 14 -10.269 -0.236 -13.150 1.00 14.33 H new ATOM 0 HB3 GLU A 14 -10.524 -0.838 -11.524 1.00 14.33 H new ATOM 0 HG2 GLU A 14 -10.737 1.542 -10.743 1.00 2.42 H new ATOM 0 HG3 GLU A 14 -10.637 2.055 -12.416 1.00 2.42 H new ATOM 210 N SER A 15 -8.122 -0.474 -9.531 1.00 42.01 N ATOM 211 CA SER A 15 -7.979 -0.343 -8.119 1.00 13.32 C ATOM 212 C SER A 15 -6.579 0.165 -7.695 1.00 25.22 C ATOM 213 O SER A 15 -6.281 0.246 -6.498 1.00 1.50 O ATOM 214 CB SER A 15 -8.295 -1.708 -7.498 1.00 31.11 C ATOM 215 OG SER A 15 -8.246 -1.683 -6.100 1.00 3.43 O ATOM 0 H SER A 15 -8.015 -1.435 -9.856 1.00 42.01 H new ATOM 0 HA SER A 15 -8.672 0.416 -7.757 1.00 13.32 H new ATOM 0 HB2 SER A 15 -9.286 -2.029 -7.818 1.00 31.11 H new ATOM 0 HB3 SER A 15 -7.585 -2.447 -7.870 1.00 31.11 H new ATOM 0 HG SER A 15 -9.062 -2.085 -5.737 1.00 3.43 H new ATOM 221 N LEU A 16 -5.734 0.536 -8.647 1.00 55.24 N ATOM 222 CA LEU A 16 -4.426 1.042 -8.280 1.00 31.51 C ATOM 223 C LEU A 16 -4.641 2.465 -7.828 1.00 3.55 C ATOM 224 O LEU A 16 -5.060 3.337 -8.601 1.00 25.54 O ATOM 225 CB LEU A 16 -3.413 0.933 -9.457 1.00 11.23 C ATOM 226 CG LEU A 16 -1.893 1.212 -9.199 1.00 64.21 C ATOM 227 CD1 LEU A 16 -1.124 1.026 -10.483 1.00 40.35 C ATOM 228 CD2 LEU A 16 -1.637 2.612 -8.672 1.00 11.24 C ATOM 0 H LEU A 16 -5.925 0.497 -9.648 1.00 55.24 H new ATOM 0 HA LEU A 16 -3.981 0.451 -7.480 1.00 31.51 H new ATOM 0 HB2 LEU A 16 -3.495 -0.074 -9.865 1.00 11.23 H new ATOM 0 HB3 LEU A 16 -3.743 1.620 -10.236 1.00 11.23 H new ATOM 0 HG LEU A 16 -1.561 0.505 -8.438 1.00 64.21 H new ATOM 0 HD11 LEU A 16 -0.066 1.220 -10.305 1.00 40.35 H new ATOM 0 HD12 LEU A 16 -1.251 0.003 -10.838 1.00 40.35 H new ATOM 0 HD13 LEU A 16 -1.498 1.720 -11.235 1.00 40.35 H new ATOM 0 HD21 LEU A 16 -0.568 2.750 -8.511 1.00 11.24 H new ATOM 0 HD22 LEU A 16 -1.993 3.344 -9.397 1.00 11.24 H new ATOM 0 HD23 LEU A 16 -2.166 2.748 -7.729 1.00 11.24 H new ATOM 240 N SER A 17 -4.380 2.666 -6.589 1.00 24.52 N ATOM 241 CA SER A 17 -4.670 3.898 -5.920 1.00 51.55 C ATOM 242 C SER A 17 -3.404 4.644 -5.537 1.00 40.11 C ATOM 243 O SER A 17 -3.427 5.855 -5.295 1.00 42.31 O ATOM 244 CB SER A 17 -5.462 3.543 -4.690 1.00 22.41 C ATOM 245 OG SER A 17 -4.777 2.555 -3.956 1.00 51.42 O ATOM 0 H SER A 17 -3.947 1.965 -5.988 1.00 24.52 H new ATOM 0 HA SER A 17 -5.229 4.561 -6.580 1.00 51.55 H new ATOM 0 HB2 SER A 17 -5.613 4.429 -4.074 1.00 22.41 H new ATOM 0 HB3 SER A 17 -6.450 3.180 -4.973 1.00 22.41 H new ATOM 0 HG SER A 17 -5.303 2.310 -3.167 1.00 51.42 H new ATOM 251 N GLY A 18 -2.318 3.933 -5.487 1.00 32.11 N ATOM 252 CA GLY A 18 -1.078 4.514 -5.106 1.00 44.22 C ATOM 253 C GLY A 18 0.032 3.551 -5.335 1.00 3.24 C ATOM 254 O GLY A 18 -0.217 2.358 -5.552 1.00 21.24 O ATOM 0 H GLY A 18 -2.272 2.939 -5.709 1.00 32.11 H new ATOM 0 HA2 GLY A 18 -0.903 5.425 -5.679 1.00 44.22 H new ATOM 0 HA3 GLY A 18 -1.110 4.800 -4.055 1.00 44.22 H new ATOM 258 N VAL A 19 1.232 4.043 -5.331 1.00 22.21 N ATOM 259 CA VAL A 19 2.404 3.222 -5.509 1.00 52.53 C ATOM 260 C VAL A 19 3.481 3.606 -4.532 1.00 64.11 C ATOM 261 O VAL A 19 3.496 4.731 -4.001 1.00 14.43 O ATOM 262 CB VAL A 19 3.013 3.285 -6.949 1.00 35.30 C ATOM 263 CG1 VAL A 19 2.105 2.652 -7.980 1.00 64.51 C ATOM 264 CG2 VAL A 19 3.347 4.718 -7.349 1.00 71.14 C ATOM 0 H VAL A 19 1.434 5.035 -5.203 1.00 22.21 H new ATOM 0 HA VAL A 19 2.059 2.203 -5.335 1.00 52.53 H new ATOM 0 HB VAL A 19 3.937 2.708 -6.921 1.00 35.30 H new ATOM 0 HG11 VAL A 19 2.569 2.719 -8.964 1.00 64.51 H new ATOM 0 HG12 VAL A 19 1.942 1.604 -7.727 1.00 64.51 H new ATOM 0 HG13 VAL A 19 1.149 3.175 -7.993 1.00 64.51 H new ATOM 0 HG21 VAL A 19 3.768 4.726 -8.354 1.00 71.14 H new ATOM 0 HG22 VAL A 19 2.440 5.322 -7.331 1.00 71.14 H new ATOM 0 HG23 VAL A 19 4.072 5.132 -6.648 1.00 71.14 H new ATOM 274 N CYS A 20 4.355 2.691 -4.299 1.00 3.43 N ATOM 275 CA CYS A 20 5.507 2.897 -3.475 1.00 61.54 C ATOM 276 C CYS A 20 6.640 2.068 -3.988 1.00 1.34 C ATOM 277 O CYS A 20 6.518 0.873 -4.136 1.00 34.10 O ATOM 278 CB CYS A 20 5.235 2.615 -1.966 1.00 10.44 C ATOM 279 SG CYS A 20 4.422 1.044 -1.554 1.00 53.12 S ATOM 0 H CYS A 20 4.292 1.749 -4.685 1.00 3.43 H new ATOM 0 HA CYS A 20 5.773 3.952 -3.534 1.00 61.54 H new ATOM 0 HB2 CYS A 20 6.188 2.652 -1.437 1.00 10.44 H new ATOM 0 HB3 CYS A 20 4.621 3.427 -1.575 1.00 10.44 H new ATOM 284 N GLU A 21 7.723 2.687 -4.304 1.00 52.10 N ATOM 285 CA GLU A 21 8.848 1.948 -4.742 1.00 34.53 C ATOM 286 C GLU A 21 9.754 1.768 -3.589 1.00 21.24 C ATOM 287 O GLU A 21 10.188 2.745 -2.942 1.00 2.14 O ATOM 288 CB GLU A 21 9.516 2.585 -5.969 1.00 41.21 C ATOM 289 CG GLU A 21 10.749 1.835 -6.528 1.00 24.24 C ATOM 290 CD GLU A 21 12.059 2.097 -5.785 1.00 23.43 C ATOM 291 OE1 GLU A 21 12.776 3.036 -6.170 1.00 4.31 O ATOM 292 OE2 GLU A 21 12.397 1.369 -4.836 1.00 11.41 O ATOM 0 H GLU A 21 7.851 3.698 -4.267 1.00 52.10 H new ATOM 0 HA GLU A 21 8.542 0.963 -5.093 1.00 34.53 H new ATOM 0 HB2 GLU A 21 8.773 2.667 -6.762 1.00 41.21 H new ATOM 0 HB3 GLU A 21 9.818 3.600 -5.709 1.00 41.21 H new ATOM 0 HG2 GLU A 21 10.545 0.765 -6.506 1.00 24.24 H new ATOM 0 HG3 GLU A 21 10.881 2.113 -7.574 1.00 24.24 H new ATOM 299 N ILE A 22 10.002 0.537 -3.298 1.00 75.34 N ATOM 300 CA ILE A 22 10.768 0.163 -2.165 1.00 34.53 C ATOM 301 C ILE A 22 11.758 -0.889 -2.605 1.00 13.24 C ATOM 302 O ILE A 22 11.378 -1.866 -3.250 1.00 34.32 O ATOM 303 CB ILE A 22 9.858 -0.424 -1.047 1.00 53.13 C ATOM 304 CG1 ILE A 22 8.657 0.514 -0.788 1.00 30.02 C ATOM 305 CG2 ILE A 22 10.668 -0.625 0.226 1.00 14.20 C ATOM 306 CD1 ILE A 22 7.674 -0.021 0.194 1.00 4.13 C ATOM 0 H ILE A 22 9.670 -0.251 -3.854 1.00 75.34 H new ATOM 0 HA ILE A 22 11.276 1.039 -1.762 1.00 34.53 H new ATOM 0 HB ILE A 22 9.472 -1.391 -1.371 1.00 53.13 H new ATOM 0 HG12 ILE A 22 9.029 1.474 -0.429 1.00 30.02 H new ATOM 0 HG13 ILE A 22 8.146 0.703 -1.732 1.00 30.02 H new ATOM 0 HG21 ILE A 22 10.026 -1.036 1.005 1.00 14.20 H new ATOM 0 HG22 ILE A 22 11.488 -1.316 0.030 1.00 14.20 H new ATOM 0 HG23 ILE A 22 11.071 0.333 0.556 1.00 14.20 H new ATOM 0 HD11 ILE A 22 6.861 0.694 0.322 1.00 4.13 H new ATOM 0 HD12 ILE A 22 7.272 -0.966 -0.172 1.00 4.13 H new ATOM 0 HD13 ILE A 22 8.168 -0.183 1.152 1.00 4.13 H new ATOM 318 N SER A 23 13.011 -0.669 -2.276 1.00 72.23 N ATOM 319 CA SER A 23 14.152 -1.551 -2.613 1.00 65.05 C ATOM 320 C SER A 23 14.276 -1.816 -4.141 1.00 74.34 C ATOM 321 O SER A 23 14.788 -2.854 -4.563 1.00 21.02 O ATOM 322 CB SER A 23 14.075 -2.888 -1.804 1.00 0.34 C ATOM 323 OG SER A 23 12.881 -3.636 -2.067 1.00 13.33 O ATOM 0 H SER A 23 13.295 0.155 -1.746 1.00 72.23 H new ATOM 0 HA SER A 23 15.060 -1.024 -2.321 1.00 65.05 H new ATOM 0 HB2 SER A 23 14.942 -3.502 -2.046 1.00 0.34 H new ATOM 0 HB3 SER A 23 14.130 -2.665 -0.739 1.00 0.34 H new ATOM 0 HG SER A 23 12.383 -3.212 -2.797 1.00 13.33 H new ATOM 329 N GLY A 24 13.880 -0.844 -4.953 1.00 42.01 N ATOM 330 CA GLY A 24 13.986 -0.979 -6.391 1.00 1.02 C ATOM 331 C GLY A 24 12.859 -1.801 -6.970 1.00 22.24 C ATOM 332 O GLY A 24 12.884 -2.179 -8.145 1.00 55.45 O ATOM 0 H GLY A 24 13.485 0.042 -4.637 1.00 42.01 H new ATOM 0 HA2 GLY A 24 13.984 0.010 -6.848 1.00 1.02 H new ATOM 0 HA3 GLY A 24 14.939 -1.444 -6.642 1.00 1.02 H new ATOM 336 N ARG A 25 11.876 -2.063 -6.166 1.00 0.44 N ATOM 337 CA ARG A 25 10.771 -2.874 -6.541 1.00 52.02 C ATOM 338 C ARG A 25 9.522 -2.008 -6.397 1.00 21.03 C ATOM 339 O ARG A 25 9.384 -1.295 -5.398 1.00 2.44 O ATOM 340 CB ARG A 25 10.742 -4.062 -5.583 1.00 63.14 C ATOM 341 CG ARG A 25 9.893 -5.215 -6.015 1.00 23.00 C ATOM 342 CD ARG A 25 9.963 -6.338 -4.986 1.00 43.23 C ATOM 343 NE ARG A 25 9.270 -7.542 -5.433 1.00 64.53 N ATOM 344 CZ ARG A 25 8.540 -8.355 -4.655 1.00 11.11 C ATOM 345 NH1 ARG A 25 8.305 -8.048 -3.372 1.00 32.13 N ATOM 346 NH2 ARG A 25 8.027 -9.463 -5.173 1.00 14.52 N ATOM 0 H ARG A 25 11.823 -1.709 -5.211 1.00 0.44 H new ATOM 0 HA ARG A 25 10.833 -3.247 -7.563 1.00 52.02 H new ATOM 0 HB2 ARG A 25 11.763 -4.417 -5.441 1.00 63.14 H new ATOM 0 HB3 ARG A 25 10.387 -3.715 -4.612 1.00 63.14 H new ATOM 0 HG2 ARG A 25 8.860 -4.889 -6.138 1.00 23.00 H new ATOM 0 HG3 ARG A 25 10.230 -5.580 -6.985 1.00 23.00 H new ATOM 0 HD2 ARG A 25 11.007 -6.577 -4.782 1.00 43.23 H new ATOM 0 HD3 ARG A 25 9.525 -5.996 -4.048 1.00 43.23 H new ATOM 0 HE ARG A 25 9.347 -7.786 -6.420 1.00 64.53 H new ATOM 0 HH11 ARG A 25 8.683 -7.187 -2.976 1.00 32.13 H new ATOM 0 HH12 ARG A 25 7.748 -8.675 -2.791 1.00 32.13 H new ATOM 0 HH21 ARG A 25 8.189 -9.690 -6.154 1.00 14.52 H new ATOM 0 HH22 ARG A 25 7.470 -10.088 -4.590 1.00 14.52 H new ATOM 360 N LEU A 26 8.628 -2.046 -7.362 1.00 54.35 N ATOM 361 CA LEU A 26 7.499 -1.154 -7.329 1.00 32.51 C ATOM 362 C LEU A 26 6.321 -1.849 -6.677 1.00 52.31 C ATOM 363 O LEU A 26 5.888 -2.912 -7.116 1.00 1.42 O ATOM 364 CB LEU A 26 7.081 -0.736 -8.746 1.00 0.45 C ATOM 365 CG LEU A 26 6.641 0.730 -8.930 1.00 21.01 C ATOM 366 CD1 LEU A 26 5.715 1.210 -7.842 1.00 72.02 C ATOM 367 CD2 LEU A 26 7.825 1.651 -9.128 1.00 55.23 C ATOM 0 H LEU A 26 8.662 -2.675 -8.164 1.00 54.35 H new ATOM 0 HA LEU A 26 7.790 -0.269 -6.763 1.00 32.51 H new ATOM 0 HB2 LEU A 26 7.917 -0.928 -9.419 1.00 0.45 H new ATOM 0 HB3 LEU A 26 6.261 -1.380 -9.064 1.00 0.45 H new ATOM 0 HG LEU A 26 6.055 0.761 -9.848 1.00 21.01 H new ATOM 0 HD11 LEU A 26 5.442 2.249 -8.029 1.00 72.02 H new ATOM 0 HD12 LEU A 26 4.816 0.594 -7.832 1.00 72.02 H new ATOM 0 HD13 LEU A 26 6.217 1.135 -6.877 1.00 72.02 H new ATOM 0 HD21 LEU A 26 7.473 2.675 -9.254 1.00 55.23 H new ATOM 0 HD22 LEU A 26 8.478 1.597 -8.257 1.00 55.23 H new ATOM 0 HD23 LEU A 26 8.379 1.346 -10.016 1.00 55.23 H new ATOM 379 N TYR A 27 5.826 -1.252 -5.654 1.00 62.13 N ATOM 380 CA TYR A 27 4.688 -1.728 -4.952 1.00 51.53 C ATOM 381 C TYR A 27 3.461 -0.894 -5.306 1.00 65.15 C ATOM 382 O TYR A 27 3.431 0.303 -5.096 1.00 2.32 O ATOM 383 CB TYR A 27 4.977 -1.722 -3.441 1.00 50.30 C ATOM 384 CG TYR A 27 5.991 -2.763 -3.033 1.00 54.40 C ATOM 385 CD1 TYR A 27 5.607 -4.079 -2.828 1.00 20.12 C ATOM 386 CD2 TYR A 27 7.335 -2.441 -2.874 1.00 53.42 C ATOM 387 CE1 TYR A 27 6.528 -5.047 -2.480 1.00 21.41 C ATOM 388 CE2 TYR A 27 8.262 -3.405 -2.518 1.00 41.05 C ATOM 389 CZ TYR A 27 7.852 -4.703 -2.327 1.00 54.42 C ATOM 390 OH TYR A 27 8.775 -5.672 -1.994 1.00 25.33 O ATOM 0 H TYR A 27 6.214 -0.391 -5.269 1.00 62.13 H new ATOM 0 HA TYR A 27 4.473 -2.755 -5.248 1.00 51.53 H new ATOM 0 HB2 TYR A 27 5.339 -0.736 -3.149 1.00 50.30 H new ATOM 0 HB3 TYR A 27 4.048 -1.894 -2.898 1.00 50.30 H new ATOM 0 HD1 TYR A 27 4.568 -4.352 -2.943 1.00 20.12 H new ATOM 0 HD2 TYR A 27 7.660 -1.423 -3.031 1.00 53.42 H new ATOM 0 HE1 TYR A 27 6.211 -6.068 -2.329 1.00 21.41 H new ATOM 0 HE2 TYR A 27 9.301 -3.139 -2.391 1.00 41.05 H new ATOM 0 HH TYR A 27 9.665 -5.267 -1.925 1.00 25.33 H new ATOM 400 N ARG A 28 2.494 -1.536 -5.900 1.00 21.12 N ATOM 401 CA ARG A 28 1.224 -0.933 -6.241 1.00 74.34 C ATOM 402 C ARG A 28 0.247 -1.240 -5.173 1.00 71.42 C ATOM 403 O ARG A 28 0.247 -2.349 -4.611 1.00 63.40 O ATOM 404 CB ARG A 28 0.665 -1.498 -7.532 1.00 23.31 C ATOM 405 CG ARG A 28 1.366 -1.088 -8.790 1.00 51.14 C ATOM 406 CD ARG A 28 0.864 -1.926 -9.937 1.00 65.32 C ATOM 407 NE ARG A 28 1.535 -1.641 -11.210 1.00 34.53 N ATOM 408 CZ ARG A 28 2.578 -2.340 -11.685 1.00 51.23 C ATOM 409 NH1 ARG A 28 3.264 -3.151 -10.875 1.00 0.21 N ATOM 410 NH2 ARG A 28 2.972 -2.181 -12.939 1.00 72.11 N ATOM 0 H ARG A 28 2.563 -2.517 -6.169 1.00 21.12 H new ATOM 0 HA ARG A 28 1.386 0.139 -6.355 1.00 74.34 H new ATOM 0 HB2 ARG A 28 0.685 -2.586 -7.467 1.00 23.31 H new ATOM 0 HB3 ARG A 28 -0.381 -1.203 -7.611 1.00 23.31 H new ATOM 0 HG2 ARG A 28 1.188 -0.032 -8.991 1.00 51.14 H new ATOM 0 HG3 ARG A 28 2.443 -1.214 -8.677 1.00 51.14 H new ATOM 0 HD2 ARG A 28 0.999 -2.980 -9.693 1.00 65.32 H new ATOM 0 HD3 ARG A 28 -0.207 -1.761 -10.055 1.00 65.32 H new ATOM 0 HE ARG A 28 1.187 -0.862 -11.770 1.00 34.53 H new ATOM 0 HH11 ARG A 28 2.995 -3.239 -9.895 1.00 0.21 H new ATOM 0 HH12 ARG A 28 4.056 -3.682 -11.237 1.00 0.21 H new ATOM 0 HH21 ARG A 28 2.483 -1.525 -13.548 1.00 72.11 H new ATOM 0 HH22 ARG A 28 3.765 -2.714 -13.296 1.00 72.11 H new ATOM 424 N LEU A 29 -0.578 -0.309 -4.893 1.00 52.34 N ATOM 425 CA LEU A 29 -1.559 -0.485 -3.901 1.00 4.03 C ATOM 426 C LEU A 29 -2.914 -0.602 -4.550 1.00 23.20 C ATOM 427 O LEU A 29 -3.434 0.378 -5.102 1.00 23.40 O ATOM 428 CB LEU A 29 -1.529 0.714 -2.956 1.00 22.14 C ATOM 429 CG LEU A 29 -0.160 1.028 -2.354 1.00 25.15 C ATOM 430 CD1 LEU A 29 -0.219 2.235 -1.462 1.00 10.33 C ATOM 431 CD2 LEU A 29 0.381 -0.152 -1.601 1.00 55.40 C ATOM 0 H LEU A 29 -0.591 0.603 -5.349 1.00 52.34 H new ATOM 0 HA LEU A 29 -1.360 -1.395 -3.336 1.00 4.03 H new ATOM 0 HB2 LEU A 29 -1.882 1.592 -3.497 1.00 22.14 H new ATOM 0 HB3 LEU A 29 -2.234 0.535 -2.144 1.00 22.14 H new ATOM 0 HG LEU A 29 0.516 1.249 -3.180 1.00 25.15 H new ATOM 0 HD11 LEU A 29 0.771 2.431 -1.050 1.00 10.33 H new ATOM 0 HD12 LEU A 29 -0.549 3.098 -2.039 1.00 10.33 H new ATOM 0 HD13 LEU A 29 -0.921 2.052 -0.649 1.00 10.33 H new ATOM 0 HD21 LEU A 29 1.356 0.099 -1.183 1.00 55.40 H new ATOM 0 HD22 LEU A 29 -0.303 -0.413 -0.794 1.00 55.40 H new ATOM 0 HD23 LEU A 29 0.484 -1.000 -2.278 1.00 55.40 H new ATOM 443 N CYS A 30 -3.465 -1.783 -4.545 1.00 11.13 N ATOM 444 CA CYS A 30 -4.811 -1.949 -4.984 1.00 12.34 C ATOM 445 C CYS A 30 -5.648 -2.394 -3.814 1.00 0.12 C ATOM 446 O CYS A 30 -5.169 -3.150 -2.953 1.00 72.24 O ATOM 447 CB CYS A 30 -4.970 -2.767 -6.305 1.00 15.22 C ATOM 448 SG CYS A 30 -4.387 -4.475 -6.374 1.00 50.30 S ATOM 0 H CYS A 30 -3.000 -2.639 -4.242 1.00 11.13 H new ATOM 0 HA CYS A 30 -5.204 -0.986 -5.312 1.00 12.34 H new ATOM 0 HB2 CYS A 30 -6.030 -2.774 -6.558 1.00 15.22 H new ATOM 0 HB3 CYS A 30 -4.458 -2.216 -7.093 1.00 15.22 H new ATOM 453 N CYS A 31 -6.857 -1.913 -3.733 1.00 71.25 N ATOM 454 CA CYS A 31 -7.588 -2.027 -2.504 1.00 44.34 C ATOM 455 C CYS A 31 -9.057 -2.389 -2.735 1.00 13.23 C ATOM 456 O CYS A 31 -9.572 -2.308 -3.846 1.00 61.12 O ATOM 457 CB CYS A 31 -7.470 -0.681 -1.773 1.00 14.14 C ATOM 458 SG CYS A 31 -7.998 -0.682 -0.044 1.00 22.30 S ATOM 0 H CYS A 31 -7.351 -1.445 -4.492 1.00 71.25 H new ATOM 0 HA CYS A 31 -7.168 -2.836 -1.906 1.00 44.34 H new ATOM 0 HB2 CYS A 31 -6.431 -0.354 -1.817 1.00 14.14 H new ATOM 0 HB3 CYS A 31 -8.060 0.059 -2.314 1.00 14.14 H new ATOM 463 N ARG A 32 -9.702 -2.812 -1.690 1.00 24.24 N ATOM 464 CA ARG A 32 -11.108 -3.158 -1.708 1.00 53.42 C ATOM 465 C ARG A 32 -11.764 -2.628 -0.441 1.00 41.21 C ATOM 466 O ARG A 32 -11.061 -2.403 0.572 1.00 12.45 O ATOM 467 CB ARG A 32 -11.274 -4.677 -1.791 1.00 65.22 C ATOM 468 CG ARG A 32 -10.604 -5.420 -0.649 1.00 2.30 C ATOM 469 CD ARG A 32 -10.771 -6.908 -0.771 1.00 64.04 C ATOM 470 NE ARG A 32 -12.173 -7.327 -0.699 1.00 24.40 N ATOM 471 CZ ARG A 32 -12.632 -8.504 -1.143 1.00 43.14 C ATOM 472 NH1 ARG A 32 -11.800 -9.365 -1.736 1.00 41.13 N ATOM 473 NH2 ARG A 32 -13.914 -8.816 -0.997 1.00 25.14 N ATOM 0 H ARG A 32 -9.264 -2.932 -0.777 1.00 24.24 H new ATOM 0 HA ARG A 32 -11.584 -2.711 -2.580 1.00 53.42 H new ATOM 0 HB2 ARG A 32 -12.337 -4.919 -1.798 1.00 65.22 H new ATOM 0 HB3 ARG A 32 -10.860 -5.029 -2.736 1.00 65.22 H new ATOM 0 HG2 ARG A 32 -9.542 -5.175 -0.630 1.00 2.30 H new ATOM 0 HG3 ARG A 32 -11.025 -5.084 0.299 1.00 2.30 H new ATOM 0 HD2 ARG A 32 -10.345 -7.241 -1.717 1.00 64.04 H new ATOM 0 HD3 ARG A 32 -10.208 -7.399 0.023 1.00 64.04 H new ATOM 0 HE ARG A 32 -12.843 -6.680 -0.284 1.00 24.40 H new ATOM 0 HH11 ARG A 32 -10.815 -9.126 -1.851 1.00 41.13 H new ATOM 0 HH12 ARG A 32 -12.150 -10.262 -2.074 1.00 41.13 H new ATOM 0 HH21 ARG A 32 -14.551 -8.159 -0.546 1.00 25.14 H new ATOM 0 HH22 ARG A 32 -14.262 -9.713 -1.336 1.00 25.14 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -10.117 5.848 -4.998 1.00 40.42 N ATOM 489 CA ALA B 101 -9.267 5.400 -3.920 1.00 53.23 C ATOM 490 C ALA B 101 -7.885 6.031 -4.028 1.00 1.42 C ATOM 491 O ALA B 101 -7.306 6.097 -5.115 1.00 65.31 O ATOM 492 CB ALA B 101 -9.147 3.874 -3.948 1.00 5.24 C ATOM 0 HA ALA B 101 -9.716 5.708 -2.976 1.00 53.23 H new ATOM 0 HB1 ALA B 101 -8.504 3.545 -3.132 1.00 5.24 H new ATOM 0 HB2 ALA B 101 -10.136 3.429 -3.834 1.00 5.24 H new ATOM 0 HB3 ALA B 101 -8.716 3.560 -4.899 1.00 5.24 H new ATOM 498 N THR B 102 -7.383 6.531 -2.933 1.00 12.11 N ATOM 499 CA THR B 102 -6.022 6.985 -2.874 1.00 43.15 C ATOM 500 C THR B 102 -5.387 6.388 -1.641 1.00 43.22 C ATOM 501 O THR B 102 -5.750 6.737 -0.509 1.00 22.25 O ATOM 502 CB THR B 102 -5.913 8.522 -2.830 1.00 2.31 C ATOM 503 OG1 THR B 102 -6.588 9.096 -3.962 1.00 50.13 O ATOM 504 CG2 THR B 102 -4.450 8.968 -2.836 1.00 3.33 C ATOM 0 H THR B 102 -7.902 6.635 -2.061 1.00 12.11 H new ATOM 0 HA THR B 102 -5.508 6.663 -3.780 1.00 43.15 H new ATOM 0 HB THR B 102 -6.381 8.866 -1.908 1.00 2.31 H new ATOM 0 HG1 THR B 102 -5.996 9.740 -4.404 1.00 50.13 H new ATOM 0 HG21 THR B 102 -4.401 10.056 -2.804 1.00 3.33 H new ATOM 0 HG22 THR B 102 -3.941 8.557 -1.965 1.00 3.33 H new ATOM 0 HG23 THR B 102 -3.964 8.609 -3.743 1.00 3.33 H new ATOM 512 N CYS B 103 -4.459 5.498 -1.853 1.00 52.10 N ATOM 513 CA CYS B 103 -3.805 4.800 -0.780 1.00 1.24 C ATOM 514 C CYS B 103 -2.322 5.117 -0.877 1.00 54.21 C ATOM 515 O CYS B 103 -1.852 5.530 -1.943 1.00 1.54 O ATOM 516 CB CYS B 103 -3.998 3.270 -0.928 1.00 64.12 C ATOM 517 SG CYS B 103 -5.732 2.621 -1.136 1.00 10.33 S ATOM 0 H CYS B 103 -4.132 5.234 -2.782 1.00 52.10 H new ATOM 0 HA CYS B 103 -4.224 5.110 0.177 1.00 1.24 H new ATOM 0 HB2 CYS B 103 -3.414 2.942 -1.788 1.00 64.12 H new ATOM 0 HB3 CYS B 103 -3.567 2.793 -0.048 1.00 64.12 H new ATOM 522 N TYR B 104 -1.590 4.935 0.200 1.00 53.14 N ATOM 523 CA TYR B 104 -0.161 5.198 0.207 1.00 3.42 C ATOM 524 C TYR B 104 0.526 4.411 1.301 1.00 22.53 C ATOM 525 O TYR B 104 -0.074 4.124 2.357 1.00 2.45 O ATOM 526 CB TYR B 104 0.160 6.710 0.267 1.00 61.53 C ATOM 527 CG TYR B 104 -0.492 7.450 1.401 1.00 1.33 C ATOM 528 CD1 TYR B 104 -1.782 7.943 1.269 1.00 54.31 C ATOM 529 CD2 TYR B 104 0.171 7.657 2.597 1.00 73.35 C ATOM 530 CE1 TYR B 104 -2.391 8.616 2.290 1.00 71.01 C ATOM 531 CE2 TYR B 104 -0.433 8.332 3.627 1.00 55.03 C ATOM 532 CZ TYR B 104 -1.715 8.810 3.468 1.00 31.45 C ATOM 533 OH TYR B 104 -2.324 9.479 4.499 1.00 3.42 O ATOM 0 H TYR B 104 -1.961 4.603 1.090 1.00 53.14 H new ATOM 0 HA TYR B 104 0.243 4.851 -0.744 1.00 3.42 H new ATOM 0 HB2 TYR B 104 1.240 6.835 0.344 1.00 61.53 H new ATOM 0 HB3 TYR B 104 -0.148 7.170 -0.672 1.00 61.53 H new ATOM 0 HD1 TYR B 104 -2.315 7.792 0.342 1.00 54.31 H new ATOM 0 HD2 TYR B 104 1.176 7.283 2.721 1.00 73.35 H new ATOM 0 HE1 TYR B 104 -3.396 8.992 2.171 1.00 71.01 H new ATOM 0 HE2 TYR B 104 0.093 8.488 4.557 1.00 55.03 H new ATOM 0 HH TYR B 104 -2.959 10.131 4.136 1.00 3.42 H new ATOM 543 N CYS B 105 1.749 4.049 1.038 1.00 72.45 N ATOM 544 CA CYS B 105 2.540 3.226 1.910 1.00 54.14 C ATOM 545 C CYS B 105 3.241 4.091 2.964 1.00 52.41 C ATOM 546 O CYS B 105 3.896 5.081 2.626 1.00 44.24 O ATOM 547 CB CYS B 105 3.584 2.472 1.061 1.00 61.24 C ATOM 548 SG CYS B 105 2.864 1.579 -0.355 1.00 11.21 S ATOM 0 H CYS B 105 2.238 4.326 0.187 1.00 72.45 H new ATOM 0 HA CYS B 105 1.898 2.513 2.427 1.00 54.14 H new ATOM 0 HB2 CYS B 105 4.324 3.183 0.693 1.00 61.24 H new ATOM 0 HB3 CYS B 105 4.113 1.762 1.697 1.00 61.24 H new ATOM 553 N ARG B 106 3.081 3.741 4.227 1.00 31.41 N ATOM 554 CA ARG B 106 3.729 4.455 5.321 1.00 43.43 C ATOM 555 C ARG B 106 4.301 3.524 6.343 1.00 5.33 C ATOM 556 O ARG B 106 3.713 2.516 6.670 1.00 13.24 O ATOM 557 CB ARG B 106 2.839 5.555 5.923 1.00 43.32 C ATOM 558 CG ARG B 106 1.379 5.192 6.118 1.00 34.24 C ATOM 559 CD ARG B 106 1.122 4.258 7.278 1.00 75.55 C ATOM 560 NE ARG B 106 -0.292 3.846 7.305 1.00 50.03 N ATOM 561 CZ ARG B 106 -1.020 3.536 8.393 1.00 41.34 C ATOM 562 NH1 ARG B 106 -0.504 3.639 9.619 1.00 24.43 N ATOM 563 NH2 ARG B 106 -2.262 3.094 8.243 1.00 73.34 N ATOM 0 H ARG B 106 2.501 2.957 4.527 1.00 31.41 H new ATOM 0 HA ARG B 106 4.580 4.982 4.890 1.00 43.43 H new ATOM 0 HB2 ARG B 106 3.254 5.843 6.889 1.00 43.32 H new ATOM 0 HB3 ARG B 106 2.892 6.432 5.278 1.00 43.32 H new ATOM 0 HG2 ARG B 106 0.806 6.107 6.269 1.00 34.24 H new ATOM 0 HG3 ARG B 106 1.006 4.729 5.204 1.00 34.24 H new ATOM 0 HD2 ARG B 106 1.761 3.379 7.194 1.00 75.55 H new ATOM 0 HD3 ARG B 106 1.381 4.752 8.215 1.00 75.55 H new ATOM 0 HE ARG B 106 -0.769 3.790 6.405 1.00 50.03 H new ATOM 0 HH11 ARG B 106 0.457 3.957 9.743 1.00 24.43 H new ATOM 0 HH12 ARG B 106 -1.071 3.400 10.433 1.00 24.43 H new ATOM 0 HH21 ARG B 106 -2.658 2.992 7.308 1.00 73.34 H new ATOM 0 HH22 ARG B 106 -2.821 2.857 9.062 1.00 73.34 H new ATOM 577 N THR B 107 5.420 3.889 6.864 1.00 54.22 N ATOM 578 CA THR B 107 6.198 3.020 7.726 1.00 64.24 C ATOM 579 C THR B 107 5.643 2.899 9.147 1.00 41.03 C ATOM 580 O THR B 107 6.094 2.059 9.939 1.00 73.13 O ATOM 581 CB THR B 107 7.664 3.471 7.754 1.00 70.10 C ATOM 582 OG1 THR B 107 7.761 4.836 8.231 1.00 5.41 O ATOM 583 CG2 THR B 107 8.242 3.402 6.357 1.00 61.34 C ATOM 0 H THR B 107 5.839 4.806 6.712 1.00 54.22 H new ATOM 0 HA THR B 107 6.129 2.022 7.294 1.00 64.24 H new ATOM 0 HB THR B 107 8.218 2.813 8.423 1.00 70.10 H new ATOM 0 HG1 THR B 107 8.701 5.111 8.246 1.00 5.41 H new ATOM 0 HG21 THR B 107 9.284 3.723 6.378 1.00 61.34 H new ATOM 0 HG22 THR B 107 8.185 2.377 5.990 1.00 61.34 H new ATOM 0 HG23 THR B 107 7.674 4.056 5.696 1.00 61.34 H new ATOM 591 N GLY B 108 4.672 3.699 9.464 1.00 72.45 N ATOM 592 CA GLY B 108 4.149 3.669 10.779 1.00 43.04 C ATOM 593 C GLY B 108 2.811 4.271 10.842 1.00 64.51 C ATOM 594 O GLY B 108 1.827 3.587 11.066 1.00 11.34 O ATOM 0 H GLY B 108 4.235 4.371 8.833 1.00 72.45 H new ATOM 0 HA2 GLY B 108 4.102 2.638 11.129 1.00 43.04 H new ATOM 0 HA3 GLY B 108 4.821 4.203 11.451 1.00 43.04 H new ATOM 598 N ARG B 109 2.736 5.530 10.595 1.00 3.14 N ATOM 599 CA ARG B 109 1.495 6.208 10.703 1.00 3.44 C ATOM 600 C ARG B 109 1.301 7.123 9.501 1.00 62.01 C ATOM 601 O ARG B 109 2.163 7.209 8.638 1.00 41.21 O ATOM 602 CB ARG B 109 1.487 7.070 11.964 1.00 11.35 C ATOM 603 CG ARG B 109 2.513 8.200 11.900 1.00 1.41 C ATOM 604 CD ARG B 109 2.532 9.074 13.135 1.00 10.20 C ATOM 605 NE ARG B 109 3.456 10.202 12.953 1.00 44.43 N ATOM 606 CZ ARG B 109 4.105 10.846 13.928 1.00 72.10 C ATOM 607 NH1 ARG B 109 3.955 10.486 15.196 1.00 70.30 N ATOM 608 NH2 ARG B 109 4.917 11.851 13.626 1.00 33.52 N ATOM 0 H ARG B 109 3.524 6.114 10.315 1.00 3.14 H new ATOM 0 HA ARG B 109 0.696 5.468 10.746 1.00 3.44 H new ATOM 0 HB2 ARG B 109 0.492 7.493 12.106 1.00 11.35 H new ATOM 0 HB3 ARG B 109 1.694 6.443 12.831 1.00 11.35 H new ATOM 0 HG2 ARG B 109 3.504 7.771 11.754 1.00 1.41 H new ATOM 0 HG3 ARG B 109 2.303 8.821 11.029 1.00 1.41 H new ATOM 0 HD2 ARG B 109 1.528 9.448 13.339 1.00 10.20 H new ATOM 0 HD3 ARG B 109 2.835 8.484 14.000 1.00 10.20 H new ATOM 0 HE ARG B 109 3.616 10.522 11.998 1.00 44.43 H new ATOM 0 HH11 ARG B 109 3.339 9.710 15.436 1.00 70.30 H new ATOM 0 HH12 ARG B 109 4.456 10.986 15.931 1.00 70.30 H new ATOM 0 HH21 ARG B 109 5.044 12.129 12.653 1.00 33.52 H new ATOM 0 HH22 ARG B 109 5.414 12.345 14.367 1.00 33.52 H new ATOM 622 N CYS B 110 0.179 7.777 9.461 1.00 5.11 N ATOM 623 CA CYS B 110 -0.088 8.799 8.491 1.00 55.34 C ATOM 624 C CYS B 110 -0.938 9.839 9.145 1.00 23.24 C ATOM 625 O CYS B 110 -1.864 9.487 9.893 1.00 2.32 O ATOM 626 CB CYS B 110 -0.741 8.249 7.209 1.00 13.11 C ATOM 627 SG CYS B 110 -2.193 7.199 7.444 1.00 23.32 S ATOM 0 H CYS B 110 -0.590 7.614 10.111 1.00 5.11 H new ATOM 0 HA CYS B 110 0.855 9.236 8.162 1.00 55.34 H new ATOM 0 HB2 CYS B 110 -1.026 9.092 6.580 1.00 13.11 H new ATOM 0 HB3 CYS B 110 0.009 7.680 6.659 1.00 13.11 H new ATOM 632 N ALA B 111 -0.626 11.103 8.914 1.00 22.12 N ATOM 633 CA ALA B 111 -1.355 12.192 9.521 1.00 53.32 C ATOM 634 C ALA B 111 -2.714 12.335 8.877 1.00 74.33 C ATOM 635 O ALA B 111 -2.884 13.053 7.892 1.00 32.34 O ATOM 636 CB ALA B 111 -0.566 13.491 9.462 1.00 50.11 C ATOM 0 H ALA B 111 0.136 11.397 8.303 1.00 22.12 H new ATOM 0 HA ALA B 111 -1.503 11.960 10.576 1.00 53.32 H new ATOM 0 HB1 ALA B 111 -1.144 14.289 9.928 1.00 50.11 H new ATOM 0 HB2 ALA B 111 0.377 13.368 9.994 1.00 50.11 H new ATOM 0 HB3 ALA B 111 -0.365 13.748 8.422 1.00 50.11 H new ATOM 642 N THR B 112 -3.640 11.563 9.404 1.00 21.34 N ATOM 643 CA THR B 112 -5.009 11.472 8.968 1.00 2.05 C ATOM 644 C THR B 112 -5.605 10.223 9.629 1.00 33.02 C ATOM 645 O THR B 112 -6.773 10.210 10.034 1.00 55.24 O ATOM 646 CB THR B 112 -5.129 11.355 7.388 1.00 71.45 C ATOM 647 OG1 THR B 112 -6.491 11.372 6.956 1.00 22.51 O ATOM 648 CG2 THR B 112 -4.451 10.099 6.842 1.00 72.32 C ATOM 0 H THR B 112 -3.442 10.948 10.193 1.00 21.34 H new ATOM 0 HA THR B 112 -5.544 12.378 9.254 1.00 2.05 H new ATOM 0 HB THR B 112 -4.614 12.229 6.990 1.00 71.45 H new ATOM 0 HG1 THR B 112 -6.967 10.608 7.343 1.00 22.51 H new ATOM 0 HG21 THR B 112 -4.562 10.067 5.758 1.00 72.32 H new ATOM 0 HG22 THR B 112 -3.392 10.117 7.098 1.00 72.32 H new ATOM 0 HG23 THR B 112 -4.915 9.215 7.280 1.00 72.32 H new ATOM 656 N ARG B 113 -4.739 9.191 9.789 1.00 65.41 N ATOM 657 CA ARG B 113 -5.115 7.886 10.308 1.00 53.12 C ATOM 658 C ARG B 113 -6.299 7.259 9.586 1.00 72.11 C ATOM 659 O ARG B 113 -6.125 6.697 8.498 1.00 62.35 O ATOM 660 CB ARG B 113 -5.264 7.855 11.829 1.00 32.41 C ATOM 661 CG ARG B 113 -3.960 7.847 12.600 1.00 1.35 C ATOM 662 CD ARG B 113 -3.224 6.558 12.325 1.00 60.04 C ATOM 663 NE ARG B 113 -2.019 6.399 13.117 1.00 43.04 N ATOM 664 CZ ARG B 113 -1.494 5.212 13.431 1.00 71.42 C ATOM 665 NH1 ARG B 113 -2.108 4.097 13.042 1.00 42.42 N ATOM 666 NH2 ARG B 113 -0.374 5.140 14.144 1.00 70.55 N ATOM 0 H ARG B 113 -3.749 9.261 9.553 1.00 65.41 H new ATOM 0 HA ARG B 113 -4.264 7.244 10.082 1.00 53.12 H new ATOM 0 HB2 ARG B 113 -5.847 8.722 12.140 1.00 32.41 H new ATOM 0 HB3 ARG B 113 -5.837 6.970 12.105 1.00 32.41 H new ATOM 0 HG2 ARG B 113 -3.346 8.699 12.307 1.00 1.35 H new ATOM 0 HG3 ARG B 113 -4.155 7.947 13.668 1.00 1.35 H new ATOM 0 HD2 ARG B 113 -3.891 5.719 12.521 1.00 60.04 H new ATOM 0 HD3 ARG B 113 -2.962 6.517 11.268 1.00 60.04 H new ATOM 0 HE ARG B 113 -1.547 7.239 13.452 1.00 43.04 H new ATOM 0 HH11 ARG B 113 -2.975 4.152 12.507 1.00 42.42 H new ATOM 0 HH12 ARG B 113 -1.712 3.187 13.279 1.00 42.42 H new ATOM 0 HH21 ARG B 113 0.089 5.994 14.454 1.00 70.55 H new ATOM 0 HH22 ARG B 113 0.022 4.230 14.381 1.00 70.55 H new ATOM 680 N GLU B 114 -7.483 7.385 10.182 1.00 54.24 N ATOM 681 CA GLU B 114 -8.754 6.878 9.651 1.00 24.22 C ATOM 682 C GLU B 114 -8.808 5.354 9.468 1.00 14.05 C ATOM 683 O GLU B 114 -9.578 4.671 10.153 1.00 3.10 O ATOM 684 CB GLU B 114 -9.192 7.629 8.392 1.00 12.23 C ATOM 685 CG GLU B 114 -9.453 9.097 8.657 1.00 61.32 C ATOM 686 CD GLU B 114 -9.919 9.854 7.454 1.00 71.30 C ATOM 687 OE1 GLU B 114 -11.138 9.878 7.188 1.00 11.42 O ATOM 688 OE2 GLU B 114 -9.085 10.459 6.771 1.00 40.33 O ATOM 0 H GLU B 114 -7.591 7.859 11.079 1.00 54.24 H new ATOM 0 HA GLU B 114 -9.486 7.088 10.431 1.00 24.22 H new ATOM 0 HB2 GLU B 114 -8.421 7.532 7.628 1.00 12.23 H new ATOM 0 HB3 GLU B 114 -10.096 7.168 7.993 1.00 12.23 H new ATOM 0 HG2 GLU B 114 -10.202 9.187 9.444 1.00 61.32 H new ATOM 0 HG3 GLU B 114 -8.539 9.557 9.033 1.00 61.32 H new ATOM 695 N SER B 115 -7.999 4.820 8.584 1.00 34.32 N ATOM 696 CA SER B 115 -8.055 3.425 8.299 1.00 11.21 C ATOM 697 C SER B 115 -6.692 2.855 7.925 1.00 41.02 C ATOM 698 O SER B 115 -6.075 3.276 6.939 1.00 30.42 O ATOM 699 CB SER B 115 -9.064 3.173 7.160 1.00 1.14 C ATOM 700 OG SER B 115 -9.214 1.788 6.887 1.00 51.22 O ATOM 0 H SER B 115 -7.298 5.339 8.055 1.00 34.32 H new ATOM 0 HA SER B 115 -8.378 2.914 9.206 1.00 11.21 H new ATOM 0 HB2 SER B 115 -10.031 3.597 7.430 1.00 1.14 H new ATOM 0 HB3 SER B 115 -8.731 3.687 6.259 1.00 1.14 H new ATOM 0 HG SER B 115 -9.971 1.655 6.279 1.00 51.22 H new ATOM 706 N LEU B 116 -6.203 1.935 8.737 1.00 34.14 N ATOM 707 CA LEU B 116 -5.076 1.132 8.362 1.00 42.31 C ATOM 708 C LEU B 116 -5.684 0.020 7.569 1.00 13.54 C ATOM 709 O LEU B 116 -6.431 -0.813 8.094 1.00 2.32 O ATOM 710 CB LEU B 116 -4.284 0.634 9.607 1.00 43.35 C ATOM 711 CG LEU B 116 -2.993 -0.214 9.419 1.00 5.24 C ATOM 712 CD1 LEU B 116 -2.355 -0.409 10.763 1.00 0.21 C ATOM 713 CD2 LEU B 116 -3.301 -1.582 8.844 1.00 72.23 C ATOM 0 H LEU B 116 -6.578 1.732 9.664 1.00 34.14 H new ATOM 0 HA LEU B 116 -4.331 1.680 7.785 1.00 42.31 H new ATOM 0 HB2 LEU B 116 -4.012 1.513 10.191 1.00 43.35 H new ATOM 0 HB3 LEU B 116 -4.972 0.047 10.215 1.00 43.35 H new ATOM 0 HG LEU B 116 -2.335 0.314 8.729 1.00 5.24 H new ATOM 0 HD11 LEU B 116 -1.447 -1.002 10.652 1.00 0.21 H new ATOM 0 HD12 LEU B 116 -2.104 0.562 11.191 1.00 0.21 H new ATOM 0 HD13 LEU B 116 -3.049 -0.928 11.423 1.00 0.21 H new ATOM 0 HD21 LEU B 116 -2.375 -2.145 8.727 1.00 72.23 H new ATOM 0 HD22 LEU B 116 -3.969 -2.118 9.518 1.00 72.23 H new ATOM 0 HD23 LEU B 116 -3.781 -1.468 7.872 1.00 72.23 H new ATOM 725 N SER B 117 -5.410 0.031 6.336 1.00 12.01 N ATOM 726 CA SER B 117 -6.085 -0.815 5.421 1.00 3.03 C ATOM 727 C SER B 117 -5.261 -2.004 4.986 1.00 2.53 C ATOM 728 O SER B 117 -5.775 -2.926 4.362 1.00 0.15 O ATOM 729 CB SER B 117 -6.517 0.027 4.243 1.00 64.32 C ATOM 730 OG SER B 117 -5.410 0.744 3.695 1.00 61.11 O ATOM 0 H SER B 117 -4.702 0.632 5.914 1.00 12.01 H new ATOM 0 HA SER B 117 -6.953 -1.248 5.919 1.00 3.03 H new ATOM 0 HB2 SER B 117 -6.957 -0.611 3.477 1.00 64.32 H new ATOM 0 HB3 SER B 117 -7.290 0.728 4.556 1.00 64.32 H new ATOM 0 HG SER B 117 -5.332 0.545 2.739 1.00 61.11 H new ATOM 736 N GLY B 118 -4.011 -1.998 5.303 1.00 54.42 N ATOM 737 CA GLY B 118 -3.176 -3.075 4.898 1.00 22.04 C ATOM 738 C GLY B 118 -1.815 -2.927 5.449 1.00 54.30 C ATOM 739 O GLY B 118 -1.465 -1.847 5.941 1.00 64.20 O ATOM 0 H GLY B 118 -3.547 -1.264 5.838 1.00 54.42 H new ATOM 0 HA2 GLY B 118 -3.607 -4.019 5.232 1.00 22.04 H new ATOM 0 HA3 GLY B 118 -3.129 -3.114 3.810 1.00 22.04 H new ATOM 743 N VAL B 119 -1.062 -3.986 5.412 1.00 34.54 N ATOM 744 CA VAL B 119 0.307 -3.978 5.860 1.00 32.11 C ATOM 745 C VAL B 119 1.169 -4.817 4.962 1.00 43.34 C ATOM 746 O VAL B 119 0.739 -5.857 4.437 1.00 2.31 O ATOM 747 CB VAL B 119 0.509 -4.460 7.332 1.00 62.40 C ATOM 748 CG1 VAL B 119 -0.026 -3.466 8.327 1.00 23.41 C ATOM 749 CG2 VAL B 119 -0.135 -5.812 7.551 1.00 31.34 C ATOM 0 H VAL B 119 -1.380 -4.892 5.067 1.00 34.54 H new ATOM 0 HA VAL B 119 0.603 -2.930 5.820 1.00 32.11 H new ATOM 0 HB VAL B 119 1.583 -4.549 7.493 1.00 62.40 H new ATOM 0 HG11 VAL B 119 0.135 -3.841 9.338 1.00 23.41 H new ATOM 0 HG12 VAL B 119 0.492 -2.515 8.206 1.00 23.41 H new ATOM 0 HG13 VAL B 119 -1.093 -3.322 8.159 1.00 23.41 H new ATOM 0 HG21 VAL B 119 0.020 -6.126 8.583 1.00 31.34 H new ATOM 0 HG22 VAL B 119 -1.204 -5.743 7.349 1.00 31.34 H new ATOM 0 HG23 VAL B 119 0.315 -6.543 6.879 1.00 31.34 H new ATOM 759 N CYS B 120 2.342 -4.362 4.770 1.00 12.53 N ATOM 760 CA CYS B 120 3.335 -5.053 4.030 1.00 13.33 C ATOM 761 C CYS B 120 4.669 -4.845 4.668 1.00 31.12 C ATOM 762 O CYS B 120 5.098 -3.731 4.867 1.00 50.53 O ATOM 763 CB CYS B 120 3.341 -4.612 2.554 1.00 53.33 C ATOM 764 SG CYS B 120 3.250 -2.821 2.269 1.00 34.13 S ATOM 0 H CYS B 120 2.657 -3.463 5.135 1.00 12.53 H new ATOM 0 HA CYS B 120 3.105 -6.118 4.041 1.00 13.33 H new ATOM 0 HB2 CYS B 120 4.249 -4.991 2.084 1.00 53.33 H new ATOM 0 HB3 CYS B 120 2.499 -5.085 2.049 1.00 53.33 H new ATOM 769 N GLU B 121 5.307 -5.898 5.032 1.00 42.44 N ATOM 770 CA GLU B 121 6.604 -5.778 5.587 1.00 74.22 C ATOM 771 C GLU B 121 7.580 -6.032 4.500 1.00 72.25 C ATOM 772 O GLU B 121 7.522 -7.061 3.814 1.00 65.10 O ATOM 773 CB GLU B 121 6.766 -6.691 6.806 1.00 43.13 C ATOM 774 CG GLU B 121 8.139 -6.679 7.485 1.00 1.45 C ATOM 775 CD GLU B 121 9.189 -7.518 6.783 1.00 72.54 C ATOM 776 OE1 GLU B 121 9.166 -8.752 6.945 1.00 14.21 O ATOM 777 OE2 GLU B 121 10.056 -6.971 6.093 1.00 34.21 O ATOM 0 H GLU B 121 4.952 -6.851 4.955 1.00 42.44 H new ATOM 0 HA GLU B 121 6.783 -4.775 5.974 1.00 74.22 H new ATOM 0 HB2 GLU B 121 6.016 -6.411 7.546 1.00 43.13 H new ATOM 0 HB3 GLU B 121 6.545 -7.713 6.500 1.00 43.13 H new ATOM 0 HG2 GLU B 121 8.493 -5.650 7.544 1.00 1.45 H new ATOM 0 HG3 GLU B 121 8.029 -7.038 8.508 1.00 1.45 H new ATOM 784 N ILE B 122 8.428 -5.085 4.303 1.00 24.51 N ATOM 785 CA ILE B 122 9.352 -5.102 3.223 1.00 21.21 C ATOM 786 C ILE B 122 10.695 -4.674 3.760 1.00 61.44 C ATOM 787 O ILE B 122 10.795 -3.648 4.431 1.00 75.50 O ATOM 788 CB ILE B 122 8.907 -4.112 2.096 1.00 75.20 C ATOM 789 CG1 ILE B 122 7.428 -4.354 1.722 1.00 41.52 C ATOM 790 CG2 ILE B 122 9.801 -4.267 0.872 1.00 30.32 C ATOM 791 CD1 ILE B 122 6.880 -3.370 0.750 1.00 51.11 C ATOM 0 H ILE B 122 8.501 -4.261 4.899 1.00 24.51 H new ATOM 0 HA ILE B 122 9.400 -6.104 2.796 1.00 21.21 H new ATOM 0 HB ILE B 122 9.006 -3.092 2.468 1.00 75.20 H new ATOM 0 HG12 ILE B 122 7.329 -5.356 1.304 1.00 41.52 H new ATOM 0 HG13 ILE B 122 6.825 -4.327 2.630 1.00 41.52 H new ATOM 0 HG21 ILE B 122 9.480 -3.572 0.096 1.00 30.32 H new ATOM 0 HG22 ILE B 122 10.834 -4.052 1.146 1.00 30.32 H new ATOM 0 HG23 ILE B 122 9.730 -5.288 0.497 1.00 30.32 H new ATOM 0 HD11 ILE B 122 5.838 -3.609 0.539 1.00 51.11 H new ATOM 0 HD12 ILE B 122 6.944 -2.367 1.172 1.00 51.11 H new ATOM 0 HD13 ILE B 122 7.456 -3.412 -0.174 1.00 51.11 H new ATOM 803 N SER B 123 11.705 -5.462 3.476 1.00 24.34 N ATOM 804 CA SER B 123 13.106 -5.246 3.900 1.00 52.45 C ATOM 805 C SER B 123 13.259 -5.013 5.431 1.00 4.30 C ATOM 806 O SER B 123 14.182 -4.330 5.875 1.00 23.44 O ATOM 807 CB SER B 123 13.738 -4.081 3.086 1.00 53.12 C ATOM 808 OG SER B 123 13.006 -2.856 3.225 1.00 60.23 O ATOM 0 H SER B 123 11.589 -6.311 2.922 1.00 24.34 H new ATOM 0 HA SER B 123 13.647 -6.168 3.687 1.00 52.45 H new ATOM 0 HB2 SER B 123 14.765 -3.926 3.416 1.00 53.12 H new ATOM 0 HB3 SER B 123 13.780 -4.358 2.033 1.00 53.12 H new ATOM 0 HG SER B 123 12.371 -2.937 3.967 1.00 60.23 H new ATOM 814 N GLY B 124 12.394 -5.636 6.224 1.00 1.45 N ATOM 815 CA GLY B 124 12.487 -5.513 7.665 1.00 11.03 C ATOM 816 C GLY B 124 11.862 -4.238 8.164 1.00 13.32 C ATOM 817 O GLY B 124 12.109 -3.802 9.296 1.00 71.04 O ATOM 0 H GLY B 124 11.629 -6.225 5.893 1.00 1.45 H new ATOM 0 HA2 GLY B 124 11.995 -6.365 8.134 1.00 11.03 H new ATOM 0 HA3 GLY B 124 13.535 -5.545 7.965 1.00 11.03 H new ATOM 821 N ARG B 125 11.062 -3.631 7.336 1.00 30.00 N ATOM 822 CA ARG B 125 10.419 -2.410 7.661 1.00 75.04 C ATOM 823 C ARG B 125 8.939 -2.597 7.385 1.00 24.34 C ATOM 824 O ARG B 125 8.576 -3.237 6.397 1.00 31.34 O ATOM 825 CB ARG B 125 11.019 -1.311 6.788 1.00 51.10 C ATOM 826 CG ARG B 125 10.707 0.082 7.236 1.00 65.41 C ATOM 827 CD ARG B 125 11.463 1.095 6.399 1.00 24.43 C ATOM 828 NE ARG B 125 11.352 2.462 6.927 1.00 13.54 N ATOM 829 CZ ARG B 125 11.674 3.572 6.245 1.00 53.45 C ATOM 830 NH1 ARG B 125 12.086 3.494 4.987 1.00 72.51 N ATOM 831 NH2 ARG B 125 11.582 4.754 6.827 1.00 11.20 N ATOM 0 H ARG B 125 10.841 -3.983 6.405 1.00 30.00 H new ATOM 0 HA ARG B 125 10.556 -2.129 8.705 1.00 75.04 H new ATOM 0 HB2 ARG B 125 12.101 -1.436 6.762 1.00 51.10 H new ATOM 0 HB3 ARG B 125 10.659 -1.439 5.767 1.00 51.10 H new ATOM 0 HG2 ARG B 125 9.635 0.264 7.156 1.00 65.41 H new ATOM 0 HG3 ARG B 125 10.973 0.200 8.287 1.00 65.41 H new ATOM 0 HD2 ARG B 125 12.514 0.811 6.354 1.00 24.43 H new ATOM 0 HD3 ARG B 125 11.083 1.072 5.378 1.00 24.43 H new ATOM 0 HE ARG B 125 11.006 2.575 7.880 1.00 13.54 H new ATOM 0 HH11 ARG B 125 12.160 2.585 4.530 1.00 72.51 H new ATOM 0 HH12 ARG B 125 12.329 4.343 4.476 1.00 72.51 H new ATOM 0 HH21 ARG B 125 11.266 4.823 7.794 1.00 11.20 H new ATOM 0 HH22 ARG B 125 11.827 5.598 6.309 1.00 11.20 H new ATOM 845 N LEU B 126 8.088 -2.085 8.236 1.00 23.42 N ATOM 846 CA LEU B 126 6.684 -2.301 8.051 1.00 60.20 C ATOM 847 C LEU B 126 6.100 -1.148 7.287 1.00 31.11 C ATOM 848 O LEU B 126 6.346 0.009 7.600 1.00 53.01 O ATOM 849 CB LEU B 126 5.947 -2.420 9.387 1.00 43.04 C ATOM 850 CG LEU B 126 4.937 -3.576 9.514 1.00 51.11 C ATOM 851 CD1 LEU B 126 3.983 -3.650 8.346 1.00 31.24 C ATOM 852 CD2 LEU B 126 5.633 -4.894 9.769 1.00 65.24 C ATOM 0 H LEU B 126 8.340 -1.525 9.050 1.00 23.42 H new ATOM 0 HA LEU B 126 6.562 -3.235 7.503 1.00 60.20 H new ATOM 0 HB2 LEU B 126 6.689 -2.527 10.178 1.00 43.04 H new ATOM 0 HB3 LEU B 126 5.419 -1.484 9.570 1.00 43.04 H new ATOM 0 HG LEU B 126 4.322 -3.360 10.387 1.00 51.11 H new ATOM 0 HD11 LEU B 126 3.295 -4.483 8.490 1.00 31.24 H new ATOM 0 HD12 LEU B 126 3.418 -2.720 8.278 1.00 31.24 H new ATOM 0 HD13 LEU B 126 4.546 -3.800 7.425 1.00 31.24 H new ATOM 0 HD21 LEU B 126 4.890 -5.687 9.853 1.00 65.24 H new ATOM 0 HD22 LEU B 126 6.308 -5.115 8.942 1.00 65.24 H new ATOM 0 HD23 LEU B 126 6.203 -4.831 10.696 1.00 65.24 H new ATOM 864 N TYR B 127 5.371 -1.471 6.289 1.00 0.10 N ATOM 865 CA TYR B 127 4.680 -0.529 5.496 1.00 24.34 C ATOM 866 C TYR B 127 3.181 -0.738 5.666 1.00 12.55 C ATOM 867 O TYR B 127 2.630 -1.741 5.263 1.00 23.02 O ATOM 868 CB TYR B 127 5.120 -0.657 4.031 1.00 53.53 C ATOM 869 CG TYR B 127 6.565 -0.265 3.797 1.00 14.32 C ATOM 870 CD1 TYR B 127 6.924 1.066 3.606 1.00 44.40 C ATOM 871 CD2 TYR B 127 7.571 -1.220 3.773 1.00 11.35 C ATOM 872 CE1 TYR B 127 8.246 1.424 3.399 1.00 72.25 C ATOM 873 CE2 TYR B 127 8.889 -0.865 3.564 1.00 23.34 C ATOM 874 CZ TYR B 127 9.219 0.452 3.380 1.00 61.00 C ATOM 875 OH TYR B 127 10.543 0.797 3.182 1.00 23.14 O ATOM 0 H TYR B 127 5.233 -2.436 5.990 1.00 0.10 H new ATOM 0 HA TYR B 127 4.918 0.485 5.817 1.00 24.34 H new ATOM 0 HB2 TYR B 127 4.974 -1.687 3.705 1.00 53.53 H new ATOM 0 HB3 TYR B 127 4.477 -0.032 3.411 1.00 53.53 H new ATOM 0 HD1 TYR B 127 6.161 1.830 3.619 1.00 44.40 H new ATOM 0 HD2 TYR B 127 7.319 -2.260 3.920 1.00 11.35 H new ATOM 0 HE1 TYR B 127 8.511 2.461 3.253 1.00 72.25 H new ATOM 0 HE2 TYR B 127 9.658 -1.623 3.546 1.00 23.34 H new ATOM 0 HH TYR B 127 11.098 -0.011 3.199 1.00 23.14 H new ATOM 885 N ARG B 128 2.566 0.179 6.335 1.00 73.20 N ATOM 886 CA ARG B 128 1.145 0.182 6.547 1.00 44.51 C ATOM 887 C ARG B 128 0.495 0.977 5.488 1.00 65.12 C ATOM 888 O ARG B 128 1.082 1.921 4.950 1.00 15.23 O ATOM 889 CB ARG B 128 0.809 0.807 7.872 1.00 44.44 C ATOM 890 CG ARG B 128 1.014 -0.057 9.049 1.00 34.13 C ATOM 891 CD ARG B 128 0.942 0.739 10.312 1.00 55.44 C ATOM 892 NE ARG B 128 1.101 -0.118 11.471 1.00 25.00 N ATOM 893 CZ ARG B 128 2.151 -0.133 12.270 1.00 54.14 C ATOM 894 NH1 ARG B 128 3.245 0.551 11.945 1.00 44.04 N ATOM 895 NH2 ARG B 128 2.118 -0.871 13.364 1.00 71.30 N ATOM 0 H ARG B 128 3.045 0.971 6.764 1.00 73.20 H new ATOM 0 HA ARG B 128 0.793 -0.850 6.530 1.00 44.51 H new ATOM 0 HB2 ARG B 128 1.412 1.707 7.993 1.00 44.44 H new ATOM 0 HB3 ARG B 128 -0.234 1.123 7.852 1.00 44.44 H new ATOM 0 HG2 ARG B 128 0.258 -0.842 9.065 1.00 34.13 H new ATOM 0 HG3 ARG B 128 1.984 -0.550 8.979 1.00 34.13 H new ATOM 0 HD2 ARG B 128 1.719 1.503 10.310 1.00 55.44 H new ATOM 0 HD3 ARG B 128 -0.015 1.258 10.366 1.00 55.44 H new ATOM 0 HE ARG B 128 0.339 -0.761 11.686 1.00 25.00 H new ATOM 0 HH11 ARG B 128 3.272 1.087 11.078 1.00 44.04 H new ATOM 0 HH12 ARG B 128 4.056 0.539 12.563 1.00 44.04 H new ATOM 0 HH21 ARG B 128 1.287 -1.421 13.583 1.00 71.30 H new ATOM 0 HH22 ARG B 128 2.923 -0.891 13.990 1.00 71.30 H new ATOM 909 N LEU B 129 -0.696 0.640 5.202 1.00 15.04 N ATOM 910 CA LEU B 129 -1.426 1.310 4.208 1.00 74.11 C ATOM 911 C LEU B 129 -2.570 2.051 4.861 1.00 24.21 C ATOM 912 O LEU B 129 -3.187 1.554 5.801 1.00 23.22 O ATOM 913 CB LEU B 129 -1.951 0.294 3.181 1.00 51.33 C ATOM 914 CG LEU B 129 -0.895 -0.625 2.544 1.00 12.51 C ATOM 915 CD1 LEU B 129 -1.499 -1.548 1.513 1.00 71.43 C ATOM 916 CD2 LEU B 129 0.225 0.165 1.936 1.00 14.01 C ATOM 0 H LEU B 129 -1.200 -0.120 5.658 1.00 15.04 H new ATOM 0 HA LEU B 129 -0.788 2.025 3.687 1.00 74.11 H new ATOM 0 HB2 LEU B 129 -2.702 -0.330 3.667 1.00 51.33 H new ATOM 0 HB3 LEU B 129 -2.457 0.840 2.385 1.00 51.33 H new ATOM 0 HG LEU B 129 -0.489 -1.238 3.349 1.00 12.51 H new ATOM 0 HD11 LEU B 129 -0.719 -2.179 1.088 1.00 71.43 H new ATOM 0 HD12 LEU B 129 -2.256 -2.175 1.985 1.00 71.43 H new ATOM 0 HD13 LEU B 129 -1.959 -0.957 0.721 1.00 71.43 H new ATOM 0 HD21 LEU B 129 0.953 -0.516 1.495 1.00 14.01 H new ATOM 0 HD22 LEU B 129 -0.172 0.823 1.163 1.00 14.01 H new ATOM 0 HD23 LEU B 129 0.709 0.763 2.708 1.00 14.01 H new ATOM 928 N CYS B 130 -2.780 3.246 4.442 1.00 75.45 N ATOM 929 CA CYS B 130 -3.931 4.015 4.835 1.00 32.04 C ATOM 930 C CYS B 130 -4.502 4.614 3.605 1.00 51.53 C ATOM 931 O CYS B 130 -3.744 5.017 2.704 1.00 62.01 O ATOM 932 CB CYS B 130 -3.633 5.039 5.957 1.00 62.33 C ATOM 933 SG CYS B 130 -2.195 6.084 5.736 1.00 14.43 S ATOM 0 H CYS B 130 -2.153 3.736 3.805 1.00 75.45 H new ATOM 0 HA CYS B 130 -4.674 3.365 5.297 1.00 32.04 H new ATOM 0 HB2 CYS B 130 -4.506 5.682 6.071 1.00 62.33 H new ATOM 0 HB3 CYS B 130 -3.515 4.493 6.893 1.00 62.33 H new ATOM 938 N CYS B 131 -5.797 4.643 3.500 1.00 71.13 N ATOM 939 CA CYS B 131 -6.365 5.003 2.248 1.00 31.20 C ATOM 940 C CYS B 131 -7.610 5.839 2.423 1.00 3.40 C ATOM 941 O CYS B 131 -8.306 5.738 3.442 1.00 54.32 O ATOM 942 CB CYS B 131 -6.691 3.718 1.494 1.00 33.21 C ATOM 943 SG CYS B 131 -7.006 3.937 -0.268 1.00 73.51 S ATOM 0 H CYS B 131 -6.459 4.428 4.246 1.00 71.13 H new ATOM 0 HA CYS B 131 -5.652 5.608 1.687 1.00 31.20 H new ATOM 0 HB2 CYS B 131 -5.862 3.021 1.617 1.00 33.21 H new ATOM 0 HB3 CYS B 131 -7.566 3.257 1.951 1.00 33.21 H new ATOM 948 N ARG B 132 -7.872 6.670 1.446 1.00 61.14 N ATOM 949 CA ARG B 132 -9.040 7.499 1.430 1.00 50.14 C ATOM 950 C ARG B 132 -10.042 6.921 0.446 1.00 54.12 C ATOM 951 O ARG B 132 -9.707 6.785 -0.752 1.00 37.54 O ATOM 952 CB ARG B 132 -8.700 8.970 1.122 1.00 53.41 C ATOM 953 CG ARG B 132 -8.101 9.236 -0.240 1.00 61.43 C ATOM 954 CD ARG B 132 -7.725 10.693 -0.388 1.00 5.22 C ATOM 955 NE ARG B 132 -7.311 11.057 -1.751 1.00 30.25 N ATOM 956 CZ ARG B 132 -6.790 12.246 -2.096 1.00 25.35 C ATOM 957 NH1 ARG B 132 -6.641 13.203 -1.184 1.00 13.33 N ATOM 958 NH2 ARG B 132 -6.438 12.477 -3.350 1.00 3.45 N ATOM 959 OXT ARG B 132 -11.162 6.589 0.856 1.00 37.54 O ATOM 0 H ARG B 132 -7.270 6.788 0.631 1.00 61.14 H new ATOM 0 HA ARG B 132 -9.487 7.505 2.424 1.00 50.14 H new ATOM 0 HB2 ARG B 132 -9.610 9.562 1.219 1.00 53.41 H new ATOM 0 HB3 ARG B 132 -8.004 9.329 1.880 1.00 53.41 H new ATOM 0 HG2 ARG B 132 -7.218 8.612 -0.382 1.00 61.43 H new ATOM 0 HG3 ARG B 132 -8.815 8.960 -1.016 1.00 61.43 H new ATOM 0 HD2 ARG B 132 -8.575 11.311 -0.098 1.00 5.22 H new ATOM 0 HD3 ARG B 132 -6.914 10.923 0.303 1.00 5.22 H new ATOM 0 HE ARG B 132 -7.427 10.359 -2.485 1.00 30.25 H new ATOM 0 HH11 ARG B 132 -6.923 13.035 -0.218 1.00 13.33 H new ATOM 0 HH12 ARG B 132 -6.245 14.104 -1.451 1.00 13.33 H new ATOM 0 HH21 ARG B 132 -6.562 11.752 -4.056 1.00 3.45 H new ATOM 0 HH22 ARG B 132 -6.043 13.380 -3.611 1.00 3.45 H new TER 973 ARG B 132