USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=16 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.012 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 163:sc= 1.19 USER MOD Single : A 23 SER OG : rot 14:sc= 0.764 USER MOD Single : A 27 TYR OH : rot 30:sc= -0.0235 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 30:sc= -0.56 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0 USER MOD Single : B 112 THR OG1 : rot 180:sc= 0 USER MOD Single : B 115 SER OG : rot 180:sc= 0 USER MOD Single : B 117 SER OG : rot 124:sc= 1.46 USER MOD Single : B 123 SER OG : rot 13:sc= 0.853 USER MOD Single : B 127 TYR OH : rot 180:sc= -0.355 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.912 -1.130 4.609 1.00 45.20 N ATOM 2 CA ALA A 1 -10.913 -0.980 3.560 1.00 1.21 C ATOM 3 C ALA A 1 -9.873 -2.077 3.668 1.00 74.23 C ATOM 4 O ALA A 1 -9.205 -2.206 4.697 1.00 22.41 O ATOM 5 CB ALA A 1 -10.234 0.387 3.652 1.00 20.41 C ATOM 0 H1 ALA A 1 -12.620 -0.373 4.525 1.00 45.20 H new ATOM 0 H2 ALA A 1 -12.380 -2.054 4.513 1.00 45.20 H new ATOM 0 H3 ALA A 1 -11.450 -1.071 5.539 1.00 45.20 H new ATOM 0 HA ALA A 1 -11.416 -1.056 2.596 1.00 1.21 H new ATOM 0 HB1 ALA A 1 -9.491 0.478 2.859 1.00 20.41 H new ATOM 0 HB2 ALA A 1 -10.981 1.173 3.541 1.00 20.41 H new ATOM 0 HB3 ALA A 1 -9.745 0.486 4.621 1.00 20.41 H new ATOM 13 N THR A 2 -9.752 -2.878 2.638 1.00 41.15 N ATOM 14 CA THR A 2 -8.732 -3.888 2.590 1.00 3.01 C ATOM 15 C THR A 2 -7.845 -3.595 1.397 1.00 64.03 C ATOM 16 O THR A 2 -8.283 -3.701 0.249 1.00 41.41 O ATOM 17 CB THR A 2 -9.348 -5.299 2.425 1.00 72.51 C ATOM 18 OG1 THR A 2 -10.274 -5.565 3.493 1.00 70.34 O ATOM 19 CG2 THR A 2 -8.265 -6.372 2.412 1.00 22.23 C ATOM 0 H THR A 2 -10.355 -2.846 1.816 1.00 41.15 H new ATOM 0 HA THR A 2 -8.166 -3.872 3.522 1.00 3.01 H new ATOM 0 HB THR A 2 -9.875 -5.325 1.471 1.00 72.51 H new ATOM 0 HG1 THR A 2 -10.659 -6.459 3.377 1.00 70.34 H new ATOM 0 HG21 THR A 2 -8.726 -7.353 2.295 1.00 22.23 H new ATOM 0 HG22 THR A 2 -7.583 -6.190 1.582 1.00 22.23 H new ATOM 0 HG23 THR A 2 -7.711 -6.341 3.350 1.00 22.23 H new ATOM 27 N CYS A 3 -6.629 -3.234 1.653 1.00 42.31 N ATOM 28 CA CYS A 3 -5.708 -2.905 0.597 1.00 11.41 C ATOM 29 C CYS A 3 -4.514 -3.840 0.742 1.00 2.50 C ATOM 30 O CYS A 3 -4.352 -4.455 1.795 1.00 14.23 O ATOM 31 CB CYS A 3 -5.240 -1.437 0.721 1.00 2.13 C ATOM 32 SG CYS A 3 -6.549 -0.120 0.884 1.00 34.11 S ATOM 0 H CYS A 3 -6.241 -3.157 2.593 1.00 42.31 H new ATOM 0 HA CYS A 3 -6.186 -3.020 -0.376 1.00 11.41 H new ATOM 0 HB2 CYS A 3 -4.584 -1.367 1.588 1.00 2.13 H new ATOM 0 HB3 CYS A 3 -4.636 -1.203 -0.156 1.00 2.13 H new ATOM 37 N TYR A 4 -3.686 -3.950 -0.274 1.00 22.41 N ATOM 38 CA TYR A 4 -2.535 -4.832 -0.215 1.00 53.22 C ATOM 39 C TYR A 4 -1.432 -4.376 -1.148 1.00 2.51 C ATOM 40 O TYR A 4 -1.701 -3.739 -2.171 1.00 11.52 O ATOM 41 CB TYR A 4 -2.914 -6.322 -0.400 1.00 22.24 C ATOM 42 CG TYR A 4 -3.770 -6.657 -1.609 1.00 1.24 C ATOM 43 CD1 TYR A 4 -3.207 -6.867 -2.854 1.00 55.04 C ATOM 44 CD2 TYR A 4 -5.148 -6.798 -1.484 1.00 30.44 C ATOM 45 CE1 TYR A 4 -3.985 -7.207 -3.940 1.00 63.33 C ATOM 46 CE2 TYR A 4 -5.935 -7.131 -2.568 1.00 32.52 C ATOM 47 CZ TYR A 4 -5.345 -7.338 -3.797 1.00 64.05 C ATOM 48 OH TYR A 4 -6.122 -7.687 -4.891 1.00 10.44 O ATOM 0 H TYR A 4 -3.786 -3.441 -1.152 1.00 22.41 H new ATOM 0 HA TYR A 4 -2.132 -4.762 0.795 1.00 53.22 H new ATOM 0 HB2 TYR A 4 -1.994 -6.903 -0.461 1.00 22.24 H new ATOM 0 HB3 TYR A 4 -3.441 -6.654 0.494 1.00 22.24 H new ATOM 0 HD1 TYR A 4 -2.139 -6.763 -2.978 1.00 55.04 H new ATOM 0 HD2 TYR A 4 -5.611 -6.644 -0.521 1.00 30.44 H new ATOM 0 HE1 TYR A 4 -3.525 -7.370 -4.903 1.00 63.33 H new ATOM 0 HE2 TYR A 4 -7.005 -7.229 -2.454 1.00 32.52 H new ATOM 0 HH TYR A 4 -7.063 -7.739 -4.621 1.00 10.44 H new ATOM 58 N CYS A 5 -0.207 -4.684 -0.776 1.00 62.34 N ATOM 59 CA CYS A 5 0.972 -4.221 -1.489 1.00 42.10 C ATOM 60 C CYS A 5 1.475 -5.314 -2.430 1.00 73.50 C ATOM 61 O CYS A 5 1.810 -6.414 -1.974 1.00 12.25 O ATOM 62 CB CYS A 5 2.087 -3.938 -0.475 1.00 50.23 C ATOM 63 SG CYS A 5 1.578 -2.969 0.964 1.00 54.33 S ATOM 0 H CYS A 5 0.003 -5.266 0.035 1.00 62.34 H new ATOM 0 HA CYS A 5 0.713 -3.325 -2.054 1.00 42.10 H new ATOM 0 HB2 CYS A 5 2.494 -4.888 -0.130 1.00 50.23 H new ATOM 0 HB3 CYS A 5 2.895 -3.411 -0.983 1.00 50.23 H new ATOM 68 N ARG A 6 1.524 -5.044 -3.717 1.00 13.13 N ATOM 69 CA ARG A 6 2.070 -6.021 -4.653 1.00 54.11 C ATOM 70 C ARG A 6 2.970 -5.400 -5.683 1.00 53.32 C ATOM 71 O ARG A 6 2.996 -4.199 -5.838 1.00 22.10 O ATOM 72 CB ARG A 6 1.007 -6.874 -5.307 1.00 53.23 C ATOM 73 CG ARG A 6 -0.105 -6.128 -6.003 1.00 75.42 C ATOM 74 CD ARG A 6 -1.002 -7.117 -6.691 1.00 45.34 C ATOM 75 NE ARG A 6 -1.515 -8.142 -5.765 1.00 52.32 N ATOM 76 CZ ARG A 6 -2.003 -9.336 -6.128 1.00 35.32 C ATOM 77 NH1 ARG A 6 -1.998 -9.705 -7.399 1.00 3.53 N ATOM 78 NH2 ARG A 6 -2.466 -10.171 -5.210 1.00 75.43 N ATOM 0 H ARG A 6 1.200 -4.174 -4.140 1.00 13.13 H new ATOM 0 HA ARG A 6 2.682 -6.685 -4.043 1.00 54.11 H new ATOM 0 HB2 ARG A 6 1.490 -7.527 -6.034 1.00 53.23 H new ATOM 0 HB3 ARG A 6 0.565 -7.516 -4.545 1.00 53.23 H new ATOM 0 HG2 ARG A 6 -0.674 -5.542 -5.281 1.00 75.42 H new ATOM 0 HG3 ARG A 6 0.308 -5.427 -6.728 1.00 75.42 H new ATOM 0 HD2 ARG A 6 -1.840 -6.589 -7.146 1.00 45.34 H new ATOM 0 HD3 ARG A 6 -0.454 -7.602 -7.499 1.00 45.34 H new ATOM 0 HE ARG A 6 -1.497 -7.925 -4.768 1.00 52.32 H new ATOM 0 HH11 ARG A 6 -1.621 -9.079 -8.110 1.00 3.53 H new ATOM 0 HH12 ARG A 6 -2.371 -10.616 -7.667 1.00 3.53 H new ATOM 0 HH21 ARG A 6 -2.451 -9.905 -4.225 1.00 75.43 H new ATOM 0 HH22 ARG A 6 -2.837 -11.080 -5.488 1.00 75.43 H new ATOM 92 N THR A 7 3.678 -6.233 -6.402 1.00 4.54 N ATOM 93 CA THR A 7 4.668 -5.787 -7.351 1.00 34.23 C ATOM 94 C THR A 7 4.063 -5.517 -8.724 1.00 41.15 C ATOM 95 O THR A 7 4.705 -4.908 -9.594 1.00 15.43 O ATOM 96 CB THR A 7 5.768 -6.854 -7.482 1.00 41.34 C ATOM 97 OG1 THR A 7 5.173 -8.101 -7.878 1.00 5.22 O ATOM 98 CG2 THR A 7 6.460 -7.058 -6.155 1.00 45.04 C ATOM 0 H THR A 7 3.584 -7.247 -6.346 1.00 4.54 H new ATOM 0 HA THR A 7 5.085 -4.851 -6.980 1.00 34.23 H new ATOM 0 HB THR A 7 6.492 -6.520 -8.225 1.00 41.34 H new ATOM 0 HG1 THR A 7 5.871 -8.784 -7.964 1.00 5.22 H new ATOM 0 HG21 THR A 7 7.236 -7.816 -6.262 1.00 45.04 H new ATOM 0 HG22 THR A 7 6.911 -6.120 -5.832 1.00 45.04 H new ATOM 0 HG23 THR A 7 5.733 -7.386 -5.412 1.00 45.04 H new ATOM 106 N GLY A 8 2.843 -5.956 -8.921 1.00 1.01 N ATOM 107 CA GLY A 8 2.234 -5.814 -10.196 1.00 62.25 C ATOM 108 C GLY A 8 0.757 -5.599 -10.113 1.00 24.44 C ATOM 109 O GLY A 8 0.280 -4.787 -9.323 1.00 32.42 O ATOM 0 H GLY A 8 2.266 -6.410 -8.213 1.00 1.01 H new ATOM 0 HA2 GLY A 8 2.690 -4.974 -10.719 1.00 62.25 H new ATOM 0 HA3 GLY A 8 2.434 -6.706 -10.790 1.00 62.25 H new ATOM 113 N ARG A 9 0.040 -6.351 -10.881 1.00 4.14 N ATOM 114 CA ARG A 9 -1.385 -6.203 -11.005 1.00 50.21 C ATOM 115 C ARG A 9 -2.109 -7.201 -10.116 1.00 31.53 C ATOM 116 O ARG A 9 -1.499 -8.123 -9.577 1.00 41.43 O ATOM 117 CB ARG A 9 -1.793 -6.406 -12.464 1.00 13.42 C ATOM 118 CG ARG A 9 -1.350 -7.746 -13.018 1.00 35.23 C ATOM 119 CD ARG A 9 -1.721 -7.920 -14.467 1.00 22.44 C ATOM 120 NE ARG A 9 -1.210 -9.182 -14.997 1.00 13.22 N ATOM 121 CZ ARG A 9 -1.314 -9.584 -16.266 1.00 73.24 C ATOM 122 NH1 ARG A 9 -2.016 -8.873 -17.141 1.00 3.13 N ATOM 123 NH2 ARG A 9 -0.729 -10.710 -16.649 1.00 22.51 N ATOM 0 H ARG A 9 0.428 -7.101 -11.453 1.00 4.14 H new ATOM 0 HA ARG A 9 -1.664 -5.199 -10.686 1.00 50.21 H new ATOM 0 HB2 ARG A 9 -2.877 -6.324 -12.548 1.00 13.42 H new ATOM 0 HB3 ARG A 9 -1.365 -5.608 -13.070 1.00 13.42 H new ATOM 0 HG2 ARG A 9 -0.270 -7.842 -12.908 1.00 35.23 H new ATOM 0 HG3 ARG A 9 -1.802 -8.546 -12.432 1.00 35.23 H new ATOM 0 HD2 ARG A 9 -2.805 -7.891 -14.573 1.00 22.44 H new ATOM 0 HD3 ARG A 9 -1.321 -7.090 -15.049 1.00 22.44 H new ATOM 0 HE ARG A 9 -0.735 -9.806 -14.345 1.00 13.22 H new ATOM 0 HH11 ARG A 9 -2.480 -8.014 -16.845 1.00 3.13 H new ATOM 0 HH12 ARG A 9 -2.091 -9.186 -18.109 1.00 3.13 H new ATOM 0 HH21 ARG A 9 -0.202 -11.266 -15.975 1.00 22.51 H new ATOM 0 HH22 ARG A 9 -0.806 -11.021 -17.617 1.00 22.51 H new ATOM 137 N CYS A 10 -3.396 -7.024 -9.977 1.00 21.20 N ATOM 138 CA CYS A 10 -4.210 -7.888 -9.152 1.00 50.55 C ATOM 139 C CYS A 10 -5.483 -8.246 -9.876 1.00 64.15 C ATOM 140 O CYS A 10 -5.876 -7.538 -10.831 1.00 71.20 O ATOM 141 CB CYS A 10 -4.505 -7.222 -7.800 1.00 43.23 C ATOM 142 SG CYS A 10 -5.149 -5.540 -7.900 1.00 20.32 S ATOM 0 H CYS A 10 -3.915 -6.274 -10.433 1.00 21.20 H new ATOM 0 HA CYS A 10 -3.661 -8.809 -8.954 1.00 50.55 H new ATOM 0 HB2 CYS A 10 -5.223 -7.838 -7.258 1.00 43.23 H new ATOM 0 HB3 CYS A 10 -3.588 -7.209 -7.211 1.00 43.23 H new ATOM 147 N ALA A 11 -6.133 -9.320 -9.444 1.00 4.32 N ATOM 148 CA ALA A 11 -7.347 -9.794 -10.073 1.00 32.51 C ATOM 149 C ALA A 11 -8.522 -8.914 -9.716 1.00 11.33 C ATOM 150 O ALA A 11 -9.292 -9.210 -8.789 1.00 15.44 O ATOM 151 CB ALA A 11 -7.629 -11.255 -9.737 1.00 13.13 C ATOM 0 H ALA A 11 -5.829 -9.882 -8.649 1.00 4.32 H new ATOM 0 HA ALA A 11 -7.197 -9.736 -11.151 1.00 32.51 H new ATOM 0 HB1 ALA A 11 -8.549 -11.571 -10.229 1.00 13.13 H new ATOM 0 HB2 ALA A 11 -6.801 -11.874 -10.083 1.00 13.13 H new ATOM 0 HB3 ALA A 11 -7.738 -11.366 -8.658 1.00 13.13 H new ATOM 157 N THR A 12 -8.581 -7.792 -10.401 1.00 33.44 N ATOM 158 CA THR A 12 -9.624 -6.819 -10.292 1.00 44.14 C ATOM 159 C THR A 12 -9.245 -5.597 -11.145 1.00 55.31 C ATOM 160 O THR A 12 -10.062 -5.113 -11.938 1.00 22.31 O ATOM 161 CB THR A 12 -9.952 -6.404 -8.794 1.00 10.44 C ATOM 162 OG1 THR A 12 -11.076 -5.530 -8.756 1.00 55.34 O ATOM 163 CG2 THR A 12 -8.767 -5.740 -8.084 1.00 74.15 C ATOM 0 H THR A 12 -7.865 -7.530 -11.078 1.00 33.44 H new ATOM 0 HA THR A 12 -10.544 -7.269 -10.665 1.00 44.14 H new ATOM 0 HB THR A 12 -10.176 -7.328 -8.261 1.00 10.44 H new ATOM 0 HG1 THR A 12 -11.268 -5.284 -7.827 1.00 55.34 H new ATOM 0 HG21 THR A 12 -9.053 -5.480 -7.065 1.00 74.15 H new ATOM 0 HG22 THR A 12 -7.924 -6.431 -8.059 1.00 74.15 H new ATOM 0 HG23 THR A 12 -8.480 -4.837 -8.622 1.00 74.15 H new ATOM 171 N ARG A 13 -7.957 -5.154 -11.029 1.00 70.42 N ATOM 172 CA ARG A 13 -7.429 -3.966 -11.742 1.00 33.24 C ATOM 173 C ARG A 13 -8.200 -2.699 -11.349 1.00 22.10 C ATOM 174 O ARG A 13 -9.090 -2.750 -10.500 1.00 61.33 O ATOM 175 CB ARG A 13 -7.485 -4.151 -13.266 1.00 51.05 C ATOM 176 CG ARG A 13 -6.624 -5.268 -13.830 1.00 75.20 C ATOM 177 CD ARG A 13 -5.140 -4.996 -13.640 1.00 43.03 C ATOM 178 NE ARG A 13 -4.725 -3.715 -14.246 1.00 2.42 N ATOM 179 CZ ARG A 13 -3.701 -3.548 -15.100 1.00 0.53 C ATOM 180 NH1 ARG A 13 -3.074 -4.608 -15.615 1.00 71.42 N ATOM 181 NH2 ARG A 13 -3.357 -2.327 -15.481 1.00 55.21 N ATOM 0 H ARG A 13 -7.264 -5.614 -10.439 1.00 70.42 H new ATOM 0 HA ARG A 13 -6.386 -3.854 -11.445 1.00 33.24 H new ATOM 0 HB2 ARG A 13 -8.520 -4.336 -13.552 1.00 51.05 H new ATOM 0 HB3 ARG A 13 -7.187 -3.215 -13.738 1.00 51.05 H new ATOM 0 HG2 ARG A 13 -6.885 -6.208 -13.344 1.00 75.20 H new ATOM 0 HG3 ARG A 13 -6.837 -5.389 -14.892 1.00 75.20 H new ATOM 0 HD2 ARG A 13 -4.908 -4.984 -12.575 1.00 43.03 H new ATOM 0 HD3 ARG A 13 -4.564 -5.809 -14.083 1.00 43.03 H new ATOM 0 HE ARG A 13 -5.262 -2.885 -13.995 1.00 2.42 H new ATOM 0 HH11 ARG A 13 -3.372 -5.550 -15.361 1.00 71.42 H new ATOM 0 HH12 ARG A 13 -2.297 -4.476 -16.263 1.00 71.42 H new ATOM 0 HH21 ARG A 13 -3.869 -1.519 -15.126 1.00 55.21 H new ATOM 0 HH22 ARG A 13 -2.580 -2.195 -16.129 1.00 55.21 H new ATOM 195 N GLU A 14 -7.810 -1.560 -11.941 1.00 31.51 N ATOM 196 CA GLU A 14 -8.493 -0.252 -11.791 1.00 60.33 C ATOM 197 C GLU A 14 -8.320 0.372 -10.394 1.00 51.41 C ATOM 198 O GLU A 14 -7.951 1.547 -10.263 1.00 34.13 O ATOM 199 CB GLU A 14 -9.979 -0.360 -12.186 1.00 65.03 C ATOM 200 CG GLU A 14 -10.748 0.939 -12.097 1.00 53.04 C ATOM 201 CD GLU A 14 -12.162 0.802 -12.583 1.00 51.42 C ATOM 202 OE1 GLU A 14 -12.390 0.878 -13.815 1.00 34.41 O ATOM 203 OE2 GLU A 14 -13.072 0.635 -11.764 1.00 41.41 O ATOM 0 H GLU A 14 -6.994 -1.514 -12.552 1.00 31.51 H new ATOM 0 HA GLU A 14 -8.002 0.434 -12.481 1.00 60.33 H new ATOM 0 HB2 GLU A 14 -10.044 -0.737 -13.207 1.00 65.03 H new ATOM 0 HB3 GLU A 14 -10.460 -1.097 -11.543 1.00 65.03 H new ATOM 0 HG2 GLU A 14 -10.754 1.284 -11.063 1.00 53.04 H new ATOM 0 HG3 GLU A 14 -10.237 1.702 -12.685 1.00 53.04 H new ATOM 210 N SER A 15 -8.551 -0.421 -9.384 1.00 72.11 N ATOM 211 CA SER A 15 -8.497 -0.026 -7.995 1.00 13.33 C ATOM 212 C SER A 15 -7.052 0.180 -7.478 1.00 4.32 C ATOM 213 O SER A 15 -6.800 0.079 -6.271 1.00 55.31 O ATOM 214 CB SER A 15 -9.206 -1.096 -7.189 1.00 42.43 C ATOM 215 OG SER A 15 -10.527 -1.269 -7.680 1.00 25.41 O ATOM 0 H SER A 15 -8.793 -1.404 -9.507 1.00 72.11 H new ATOM 0 HA SER A 15 -8.986 0.942 -7.886 1.00 13.33 H new ATOM 0 HB2 SER A 15 -8.658 -2.036 -7.253 1.00 42.43 H new ATOM 0 HB3 SER A 15 -9.233 -0.814 -6.136 1.00 42.43 H new ATOM 0 HG SER A 15 -10.982 -1.963 -7.158 1.00 25.41 H new ATOM 221 N LEU A 16 -6.127 0.499 -8.378 1.00 55.44 N ATOM 222 CA LEU A 16 -4.775 0.828 -7.990 1.00 55.25 C ATOM 223 C LEU A 16 -4.851 2.243 -7.500 1.00 34.33 C ATOM 224 O LEU A 16 -5.119 3.173 -8.260 1.00 13.13 O ATOM 225 CB LEU A 16 -3.795 0.660 -9.190 1.00 44.34 C ATOM 226 CG LEU A 16 -2.259 0.858 -8.982 1.00 2.02 C ATOM 227 CD1 LEU A 16 -1.561 0.576 -10.280 1.00 2.14 C ATOM 228 CD2 LEU A 16 -1.911 2.272 -8.553 1.00 51.42 C ATOM 0 H LEU A 16 -6.298 0.534 -9.383 1.00 55.44 H new ATOM 0 HA LEU A 16 -4.386 0.167 -7.216 1.00 55.25 H new ATOM 0 HB2 LEU A 16 -3.941 -0.344 -9.589 1.00 44.34 H new ATOM 0 HB3 LEU A 16 -4.109 1.359 -9.965 1.00 44.34 H new ATOM 0 HG LEU A 16 -1.941 0.177 -8.192 1.00 2.02 H new ATOM 0 HD11 LEU A 16 -0.487 0.710 -10.152 1.00 2.14 H new ATOM 0 HD12 LEU A 16 -1.765 -0.450 -10.587 1.00 2.14 H new ATOM 0 HD13 LEU A 16 -1.924 1.263 -11.045 1.00 2.14 H new ATOM 0 HD21 LEU A 16 -0.832 2.357 -8.422 1.00 51.42 H new ATOM 0 HD22 LEU A 16 -2.240 2.976 -9.318 1.00 51.42 H new ATOM 0 HD23 LEU A 16 -2.410 2.500 -7.611 1.00 51.42 H new ATOM 240 N SER A 17 -4.634 2.389 -6.261 1.00 2.23 N ATOM 241 CA SER A 17 -4.888 3.616 -5.579 1.00 61.43 C ATOM 242 C SER A 17 -3.634 4.251 -5.032 1.00 33.22 C ATOM 243 O SER A 17 -3.684 5.330 -4.423 1.00 63.13 O ATOM 244 CB SER A 17 -5.853 3.305 -4.468 1.00 2.55 C ATOM 245 OG SER A 17 -5.360 2.246 -3.663 1.00 35.12 O ATOM 0 H SER A 17 -4.265 1.650 -5.663 1.00 2.23 H new ATOM 0 HA SER A 17 -5.301 4.342 -6.279 1.00 61.43 H new ATOM 0 HB2 SER A 17 -6.010 4.193 -3.855 1.00 2.55 H new ATOM 0 HB3 SER A 17 -6.822 3.031 -4.886 1.00 2.55 H new ATOM 0 HG SER A 17 -5.836 2.238 -2.806 1.00 35.12 H new ATOM 251 N GLY A 18 -2.530 3.598 -5.217 1.00 61.24 N ATOM 252 CA GLY A 18 -1.304 4.118 -4.739 1.00 61.12 C ATOM 253 C GLY A 18 -0.166 3.270 -5.157 1.00 71.22 C ATOM 254 O GLY A 18 -0.365 2.121 -5.583 1.00 73.13 O ATOM 0 H GLY A 18 -2.460 2.701 -5.698 1.00 61.24 H new ATOM 0 HA2 GLY A 18 -1.164 5.131 -5.115 1.00 61.12 H new ATOM 0 HA3 GLY A 18 -1.333 4.183 -3.651 1.00 61.12 H new ATOM 258 N VAL A 19 1.002 3.814 -5.066 1.00 23.31 N ATOM 259 CA VAL A 19 2.217 3.121 -5.379 1.00 63.21 C ATOM 260 C VAL A 19 3.291 3.495 -4.404 1.00 33.44 C ATOM 261 O VAL A 19 3.271 4.579 -3.810 1.00 54.21 O ATOM 262 CB VAL A 19 2.743 3.374 -6.830 1.00 10.41 C ATOM 263 CG1 VAL A 19 1.892 2.680 -7.873 1.00 61.15 C ATOM 264 CG2 VAL A 19 2.820 4.862 -7.127 1.00 13.10 C ATOM 0 H VAL A 19 1.146 4.778 -4.764 1.00 23.31 H new ATOM 0 HA VAL A 19 1.973 2.061 -5.310 1.00 63.21 H new ATOM 0 HB VAL A 19 3.745 2.949 -6.882 1.00 10.41 H new ATOM 0 HG11 VAL A 19 2.295 2.884 -8.865 1.00 61.15 H new ATOM 0 HG12 VAL A 19 1.899 1.605 -7.692 1.00 61.15 H new ATOM 0 HG13 VAL A 19 0.869 3.051 -7.813 1.00 61.15 H new ATOM 0 HG21 VAL A 19 3.188 5.012 -8.142 1.00 13.10 H new ATOM 0 HG22 VAL A 19 1.828 5.304 -7.032 1.00 13.10 H new ATOM 0 HG23 VAL A 19 3.499 5.339 -6.420 1.00 13.10 H new ATOM 274 N CYS A 20 4.184 2.605 -4.219 1.00 23.11 N ATOM 275 CA CYS A 20 5.326 2.806 -3.399 1.00 1.13 C ATOM 276 C CYS A 20 6.474 2.024 -3.939 1.00 3.24 C ATOM 277 O CYS A 20 6.401 0.819 -4.071 1.00 74.11 O ATOM 278 CB CYS A 20 5.044 2.472 -1.914 1.00 20.43 C ATOM 279 SG CYS A 20 4.173 0.913 -1.594 1.00 60.03 S ATOM 0 H CYS A 20 4.146 1.680 -4.647 1.00 23.11 H new ATOM 0 HA CYS A 20 5.585 3.864 -3.422 1.00 1.13 H new ATOM 0 HB2 CYS A 20 5.995 2.448 -1.382 1.00 20.43 H new ATOM 0 HB3 CYS A 20 4.459 3.285 -1.485 1.00 20.43 H new ATOM 284 N GLU A 21 7.524 2.689 -4.288 1.00 75.15 N ATOM 285 CA GLU A 21 8.650 1.989 -4.778 1.00 53.22 C ATOM 286 C GLU A 21 9.601 1.815 -3.654 1.00 4.30 C ATOM 287 O GLU A 21 10.095 2.787 -3.050 1.00 74.21 O ATOM 288 CB GLU A 21 9.245 2.649 -6.027 1.00 61.14 C ATOM 289 CG GLU A 21 10.430 1.901 -6.671 1.00 43.43 C ATOM 290 CD GLU A 21 11.788 2.200 -6.066 1.00 34.33 C ATOM 291 OE1 GLU A 21 12.212 1.519 -5.117 1.00 62.35 O ATOM 292 OE2 GLU A 21 12.469 3.114 -6.571 1.00 71.34 O ATOM 0 H GLU A 21 7.621 3.703 -4.242 1.00 75.15 H new ATOM 0 HA GLU A 21 8.365 0.999 -5.133 1.00 53.22 H new ATOM 0 HB2 GLU A 21 8.456 2.755 -6.772 1.00 61.14 H new ATOM 0 HB3 GLU A 21 9.572 3.655 -5.764 1.00 61.14 H new ATOM 0 HG2 GLU A 21 10.245 0.829 -6.598 1.00 43.43 H new ATOM 0 HG3 GLU A 21 10.461 2.147 -7.732 1.00 43.43 H new ATOM 299 N ILE A 22 9.820 0.578 -3.353 1.00 1.23 N ATOM 300 CA ILE A 22 10.544 0.175 -2.206 1.00 51.32 C ATOM 301 C ILE A 22 11.651 -0.761 -2.618 1.00 62.33 C ATOM 302 O ILE A 22 11.404 -1.792 -3.249 1.00 53.54 O ATOM 303 CB ILE A 22 9.598 -0.552 -1.217 1.00 74.11 C ATOM 304 CG1 ILE A 22 8.388 0.342 -0.894 1.00 60.21 C ATOM 305 CG2 ILE A 22 10.340 -0.950 0.044 1.00 41.12 C ATOM 306 CD1 ILE A 22 7.371 -0.316 -0.027 1.00 24.43 C ATOM 0 H ILE A 22 9.487 -0.201 -3.921 1.00 1.23 H new ATOM 0 HA ILE A 22 10.967 1.054 -1.719 1.00 51.32 H new ATOM 0 HB ILE A 22 9.234 -1.467 -1.685 1.00 74.11 H new ATOM 0 HG12 ILE A 22 8.739 1.249 -0.403 1.00 60.21 H new ATOM 0 HG13 ILE A 22 7.914 0.648 -1.827 1.00 60.21 H new ATOM 0 HG21 ILE A 22 9.656 -1.459 0.723 1.00 41.12 H new ATOM 0 HG22 ILE A 22 11.161 -1.619 -0.213 1.00 41.12 H new ATOM 0 HG23 ILE A 22 10.737 -0.058 0.529 1.00 41.12 H new ATOM 0 HD11 ILE A 22 6.548 0.375 0.158 1.00 24.43 H new ATOM 0 HD12 ILE A 22 6.991 -1.208 -0.525 1.00 24.43 H new ATOM 0 HD13 ILE A 22 7.829 -0.597 0.922 1.00 24.43 H new ATOM 318 N SER A 23 12.855 -0.389 -2.266 1.00 40.23 N ATOM 319 CA SER A 23 14.091 -1.144 -2.542 1.00 74.44 C ATOM 320 C SER A 23 14.254 -1.543 -4.033 1.00 13.52 C ATOM 321 O SER A 23 14.881 -2.554 -4.345 1.00 52.33 O ATOM 322 CB SER A 23 14.183 -2.384 -1.603 1.00 11.43 C ATOM 323 OG SER A 23 13.055 -3.257 -1.728 1.00 62.34 O ATOM 0 H SER A 23 13.028 0.479 -1.759 1.00 40.23 H new ATOM 0 HA SER A 23 14.925 -0.475 -2.331 1.00 74.44 H new ATOM 0 HB2 SER A 23 15.093 -2.939 -1.829 1.00 11.43 H new ATOM 0 HB3 SER A 23 14.263 -2.047 -0.570 1.00 11.43 H new ATOM 0 HG SER A 23 12.554 -3.030 -2.539 1.00 62.34 H new ATOM 329 N GLY A 24 13.752 -0.714 -4.939 1.00 23.22 N ATOM 330 CA GLY A 24 13.911 -0.986 -6.357 1.00 45.52 C ATOM 331 C GLY A 24 12.786 -1.813 -6.923 1.00 32.32 C ATOM 332 O GLY A 24 12.858 -2.298 -8.064 1.00 23.04 O ATOM 0 H GLY A 24 13.239 0.140 -4.720 1.00 23.22 H new ATOM 0 HA2 GLY A 24 13.970 -0.042 -6.899 1.00 45.52 H new ATOM 0 HA3 GLY A 24 14.855 -1.506 -6.519 1.00 45.52 H new ATOM 336 N ARG A 25 11.760 -1.981 -6.147 1.00 11.32 N ATOM 337 CA ARG A 25 10.627 -2.745 -6.531 1.00 63.33 C ATOM 338 C ARG A 25 9.393 -1.864 -6.402 1.00 35.32 C ATOM 339 O ARG A 25 9.255 -1.144 -5.415 1.00 33.20 O ATOM 340 CB ARG A 25 10.546 -3.932 -5.600 1.00 3.44 C ATOM 341 CG ARG A 25 9.504 -4.939 -5.951 1.00 50.42 C ATOM 342 CD ARG A 25 9.562 -6.100 -4.983 1.00 73.55 C ATOM 343 NE ARG A 25 10.874 -6.744 -4.972 1.00 10.35 N ATOM 344 CZ ARG A 25 11.511 -7.163 -3.873 1.00 62.41 C ATOM 345 NH1 ARG A 25 10.974 -6.977 -2.667 1.00 14.33 N ATOM 346 NH2 ARG A 25 12.696 -7.755 -3.985 1.00 2.01 N ATOM 0 H ARG A 25 11.691 -1.580 -5.211 1.00 11.32 H new ATOM 0 HA ARG A 25 10.697 -3.096 -7.560 1.00 63.33 H new ATOM 0 HB2 ARG A 25 11.517 -4.427 -5.582 1.00 3.44 H new ATOM 0 HB3 ARG A 25 10.354 -3.570 -4.590 1.00 3.44 H new ATOM 0 HG2 ARG A 25 8.516 -4.479 -5.921 1.00 50.42 H new ATOM 0 HG3 ARG A 25 9.659 -5.295 -6.969 1.00 50.42 H new ATOM 0 HD2 ARG A 25 9.324 -5.747 -3.980 1.00 73.55 H new ATOM 0 HD3 ARG A 25 8.801 -6.833 -5.251 1.00 73.55 H new ATOM 0 HE ARG A 25 11.338 -6.884 -5.869 1.00 10.35 H new ATOM 0 HH11 ARG A 25 10.071 -6.512 -2.577 1.00 14.33 H new ATOM 0 HH12 ARG A 25 11.467 -7.300 -1.834 1.00 14.33 H new ATOM 0 HH21 ARG A 25 13.115 -7.888 -4.906 1.00 2.01 H new ATOM 0 HH22 ARG A 25 13.186 -8.077 -3.150 1.00 2.01 H new ATOM 360 N LEU A 26 8.506 -1.909 -7.369 1.00 13.03 N ATOM 361 CA LEU A 26 7.358 -1.047 -7.330 1.00 71.21 C ATOM 362 C LEU A 26 6.216 -1.790 -6.680 1.00 53.30 C ATOM 363 O LEU A 26 5.822 -2.863 -7.134 1.00 21.31 O ATOM 364 CB LEU A 26 6.911 -0.654 -8.743 1.00 3.22 C ATOM 365 CG LEU A 26 6.402 0.787 -8.938 1.00 14.00 C ATOM 366 CD1 LEU A 26 5.467 1.245 -7.842 1.00 73.44 C ATOM 367 CD2 LEU A 26 7.545 1.749 -9.169 1.00 13.44 C ATOM 0 H LEU A 26 8.559 -2.526 -8.180 1.00 13.03 H new ATOM 0 HA LEU A 26 7.625 -0.149 -6.773 1.00 71.21 H new ATOM 0 HB2 LEU A 26 7.750 -0.812 -9.420 1.00 3.22 H new ATOM 0 HB3 LEU A 26 6.120 -1.338 -9.051 1.00 3.22 H new ATOM 0 HG LEU A 26 5.795 0.782 -9.844 1.00 14.00 H new ATOM 0 HD11 LEU A 26 5.146 2.268 -8.041 1.00 73.44 H new ATOM 0 HD12 LEU A 26 4.596 0.591 -7.810 1.00 73.44 H new ATOM 0 HD13 LEU A 26 5.984 1.207 -6.883 1.00 73.44 H new ATOM 0 HD21 LEU A 26 7.151 2.757 -9.303 1.00 13.44 H new ATOM 0 HD22 LEU A 26 8.214 1.732 -8.309 1.00 13.44 H new ATOM 0 HD23 LEU A 26 8.095 1.453 -10.062 1.00 13.44 H new ATOM 379 N TYR A 27 5.718 -1.239 -5.634 1.00 15.11 N ATOM 380 CA TYR A 27 4.589 -1.764 -4.958 1.00 53.34 C ATOM 381 C TYR A 27 3.355 -0.948 -5.281 1.00 12.41 C ATOM 382 O TYR A 27 3.342 0.257 -5.144 1.00 73.15 O ATOM 383 CB TYR A 27 4.848 -1.843 -3.450 1.00 75.24 C ATOM 384 CG TYR A 27 5.792 -2.956 -3.062 1.00 31.44 C ATOM 385 CD1 TYR A 27 5.314 -4.245 -2.855 1.00 11.41 C ATOM 386 CD2 TYR A 27 7.154 -2.729 -2.905 1.00 41.41 C ATOM 387 CE1 TYR A 27 6.161 -5.276 -2.507 1.00 61.23 C ATOM 388 CE2 TYR A 27 8.011 -3.757 -2.553 1.00 41.30 C ATOM 389 CZ TYR A 27 7.506 -5.028 -2.354 1.00 2.05 C ATOM 390 OH TYR A 27 8.358 -6.059 -2.012 1.00 41.30 O ATOM 0 H TYR A 27 6.094 -0.389 -5.214 1.00 15.11 H new ATOM 0 HA TYR A 27 4.410 -2.781 -5.306 1.00 53.34 H new ATOM 0 HB2 TYR A 27 5.259 -0.893 -3.109 1.00 75.24 H new ATOM 0 HB3 TYR A 27 3.899 -1.984 -2.933 1.00 75.24 H new ATOM 0 HD1 TYR A 27 4.258 -4.443 -2.969 1.00 11.41 H new ATOM 0 HD2 TYR A 27 7.549 -1.736 -3.060 1.00 41.41 H new ATOM 0 HE1 TYR A 27 5.771 -6.272 -2.355 1.00 61.23 H new ATOM 0 HE2 TYR A 27 9.068 -3.567 -2.435 1.00 41.30 H new ATOM 0 HH TYR A 27 8.009 -6.903 -2.367 1.00 41.30 H new ATOM 400 N ARG A 28 2.363 -1.617 -5.771 1.00 21.43 N ATOM 401 CA ARG A 28 1.087 -1.029 -6.082 1.00 31.33 C ATOM 402 C ARG A 28 0.124 -1.379 -5.036 1.00 25.32 C ATOM 403 O ARG A 28 0.150 -2.499 -4.498 1.00 35.10 O ATOM 404 CB ARG A 28 0.550 -1.553 -7.394 1.00 51.11 C ATOM 405 CG ARG A 28 1.210 -0.994 -8.602 1.00 33.00 C ATOM 406 CD ARG A 28 0.833 -1.785 -9.816 1.00 40.24 C ATOM 407 NE ARG A 28 1.445 -1.268 -11.033 1.00 21.11 N ATOM 408 CZ ARG A 28 2.478 -1.839 -11.651 1.00 51.13 C ATOM 409 NH1 ARG A 28 3.153 -2.807 -11.047 1.00 72.43 N ATOM 410 NH2 ARG A 28 2.865 -1.405 -12.842 1.00 11.32 N ATOM 0 H ARG A 28 2.412 -2.615 -5.974 1.00 21.43 H new ATOM 0 HA ARG A 28 1.224 0.050 -6.150 1.00 31.33 H new ATOM 0 HB2 ARG A 28 0.657 -2.638 -7.407 1.00 51.11 H new ATOM 0 HB3 ARG A 28 -0.517 -1.337 -7.447 1.00 51.11 H new ATOM 0 HG2 ARG A 28 0.919 0.048 -8.734 1.00 33.00 H new ATOM 0 HG3 ARG A 28 2.292 -1.008 -8.472 1.00 33.00 H new ATOM 0 HD2 ARG A 28 1.132 -2.824 -9.676 1.00 40.24 H new ATOM 0 HD3 ARG A 28 -0.251 -1.778 -9.928 1.00 40.24 H new ATOM 0 HE ARG A 28 1.058 -0.415 -11.437 1.00 21.11 H new ATOM 0 HH11 ARG A 28 2.881 -3.112 -10.113 1.00 72.43 H new ATOM 0 HH12 ARG A 28 3.944 -3.247 -11.517 1.00 72.43 H new ATOM 0 HH21 ARG A 28 2.372 -0.632 -13.288 1.00 11.32 H new ATOM 0 HH22 ARG A 28 3.656 -1.844 -13.312 1.00 11.32 H new ATOM 424 N LEU A 29 -0.715 -0.464 -4.742 1.00 13.35 N ATOM 425 CA LEU A 29 -1.724 -0.677 -3.797 1.00 3.44 C ATOM 426 C LEU A 29 -3.016 -0.758 -4.527 1.00 53.25 C ATOM 427 O LEU A 29 -3.485 0.236 -5.069 1.00 23.24 O ATOM 428 CB LEU A 29 -1.775 0.494 -2.817 1.00 10.15 C ATOM 429 CG LEU A 29 -0.442 0.863 -2.174 1.00 4.42 C ATOM 430 CD1 LEU A 29 -0.601 1.990 -1.189 1.00 24.44 C ATOM 431 CD2 LEU A 29 0.189 -0.328 -1.516 1.00 73.25 C ATOM 0 H LEU A 29 -0.716 0.466 -5.160 1.00 13.35 H new ATOM 0 HA LEU A 29 -1.532 -1.594 -3.240 1.00 3.44 H new ATOM 0 HB2 LEU A 29 -2.162 1.368 -3.341 1.00 10.15 H new ATOM 0 HB3 LEU A 29 -2.487 0.255 -2.027 1.00 10.15 H new ATOM 0 HG LEU A 29 0.220 1.203 -2.970 1.00 4.42 H new ATOM 0 HD11 LEU A 29 0.367 2.228 -0.749 1.00 24.44 H new ATOM 0 HD12 LEU A 29 -0.993 2.869 -1.702 1.00 24.44 H new ATOM 0 HD13 LEU A 29 -1.293 1.691 -0.402 1.00 24.44 H new ATOM 0 HD21 LEU A 29 1.138 -0.035 -1.066 1.00 73.25 H new ATOM 0 HD22 LEU A 29 -0.476 -0.711 -0.742 1.00 73.25 H new ATOM 0 HD23 LEU A 29 0.365 -1.104 -2.261 1.00 73.25 H new ATOM 443 N CYS A 30 -3.559 -1.915 -4.612 1.00 4.01 N ATOM 444 CA CYS A 30 -4.854 -2.048 -5.177 1.00 24.20 C ATOM 445 C CYS A 30 -5.780 -2.466 -4.077 1.00 22.13 C ATOM 446 O CYS A 30 -5.549 -3.474 -3.401 1.00 44.53 O ATOM 447 CB CYS A 30 -4.880 -2.954 -6.432 1.00 12.15 C ATOM 448 SG CYS A 30 -4.365 -4.665 -6.234 1.00 54.54 S ATOM 0 H CYS A 30 -3.129 -2.785 -4.298 1.00 4.01 H new ATOM 0 HA CYS A 30 -5.197 -1.094 -5.576 1.00 24.20 H new ATOM 0 HB2 CYS A 30 -5.896 -2.952 -6.826 1.00 12.15 H new ATOM 0 HB3 CYS A 30 -4.243 -2.497 -7.190 1.00 12.15 H new ATOM 453 N CYS A 31 -6.781 -1.678 -3.843 1.00 50.24 N ATOM 454 CA CYS A 31 -7.581 -1.870 -2.679 1.00 54.43 C ATOM 455 C CYS A 31 -8.955 -2.398 -3.052 1.00 54.35 C ATOM 456 O CYS A 31 -9.393 -2.254 -4.192 1.00 53.00 O ATOM 457 CB CYS A 31 -7.674 -0.545 -1.915 1.00 1.35 C ATOM 458 SG CYS A 31 -8.186 -0.713 -0.180 1.00 31.03 S ATOM 0 H CYS A 31 -7.062 -0.900 -4.440 1.00 50.24 H new ATOM 0 HA CYS A 31 -7.118 -2.616 -2.033 1.00 54.43 H new ATOM 0 HB2 CYS A 31 -6.703 -0.052 -1.948 1.00 1.35 H new ATOM 0 HB3 CYS A 31 -8.381 0.107 -2.428 1.00 1.35 H new ATOM 463 N ARG A 32 -9.617 -3.020 -2.104 1.00 75.15 N ATOM 464 CA ARG A 32 -10.918 -3.615 -2.334 1.00 63.41 C ATOM 465 C ARG A 32 -11.859 -3.280 -1.178 1.00 5.14 C ATOM 466 O ARG A 32 -11.392 -3.013 -0.040 1.00 73.44 O ATOM 467 CB ARG A 32 -10.758 -5.135 -2.475 1.00 72.45 C ATOM 468 CG ARG A 32 -10.253 -5.820 -1.209 1.00 20.41 C ATOM 469 CD ARG A 32 -9.917 -7.278 -1.439 1.00 54.00 C ATOM 470 NE ARG A 32 -11.039 -8.055 -1.968 1.00 53.01 N ATOM 471 CZ ARG A 32 -10.998 -9.373 -2.200 1.00 1.24 C ATOM 472 NH1 ARG A 32 -9.921 -10.081 -1.842 1.00 63.31 N ATOM 473 NH2 ARG A 32 -12.037 -9.984 -2.762 1.00 33.11 N ATOM 0 H ARG A 32 -9.271 -3.129 -1.151 1.00 75.15 H new ATOM 0 HA ARG A 32 -11.348 -3.213 -3.251 1.00 63.41 H new ATOM 0 HB2 ARG A 32 -11.719 -5.568 -2.753 1.00 72.45 H new ATOM 0 HB3 ARG A 32 -10.066 -5.344 -3.291 1.00 72.45 H new ATOM 0 HG2 ARG A 32 -9.368 -5.299 -0.845 1.00 20.41 H new ATOM 0 HG3 ARG A 32 -11.011 -5.743 -0.430 1.00 20.41 H new ATOM 0 HD2 ARG A 32 -9.079 -7.345 -2.132 1.00 54.00 H new ATOM 0 HD3 ARG A 32 -9.589 -7.721 -0.498 1.00 54.00 H new ATOM 0 HE ARG A 32 -11.907 -7.561 -2.173 1.00 53.01 H new ATOM 0 HH11 ARG A 32 -9.132 -9.617 -1.393 1.00 63.31 H new ATOM 0 HH12 ARG A 32 -9.889 -11.085 -2.018 1.00 63.31 H new ATOM 0 HH21 ARG A 32 -12.867 -9.448 -3.017 1.00 33.11 H new ATOM 0 HH22 ARG A 32 -12.004 -10.988 -2.938 1.00 33.11 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -9.594 6.086 -5.585 1.00 0.31 N ATOM 489 CA ALA B 101 -9.130 5.871 -4.232 1.00 22.03 C ATOM 490 C ALA B 101 -7.705 6.362 -4.109 1.00 43.13 C ATOM 491 O ALA B 101 -6.933 6.258 -5.064 1.00 34.14 O ATOM 492 CB ALA B 101 -9.201 4.382 -3.880 1.00 1.04 C ATOM 0 HA ALA B 101 -9.767 6.423 -3.541 1.00 22.03 H new ATOM 0 HB1 ALA B 101 -8.849 4.232 -2.859 1.00 1.04 H new ATOM 0 HB2 ALA B 101 -10.232 4.037 -3.963 1.00 1.04 H new ATOM 0 HB3 ALA B 101 -8.573 3.815 -4.567 1.00 1.04 H new ATOM 498 N THR B 102 -7.358 6.908 -2.976 1.00 51.24 N ATOM 499 CA THR B 102 -6.013 7.325 -2.749 1.00 73.51 C ATOM 500 C THR B 102 -5.492 6.635 -1.509 1.00 53.23 C ATOM 501 O THR B 102 -5.923 6.933 -0.393 1.00 23.13 O ATOM 502 CB THR B 102 -5.936 8.859 -2.560 1.00 13.32 C ATOM 503 OG1 THR B 102 -6.548 9.528 -3.687 1.00 35.23 O ATOM 504 CG2 THR B 102 -4.488 9.321 -2.433 1.00 54.32 C ATOM 0 H THR B 102 -7.995 7.072 -2.196 1.00 51.24 H new ATOM 0 HA THR B 102 -5.407 7.057 -3.614 1.00 73.51 H new ATOM 0 HB THR B 102 -6.470 9.112 -1.644 1.00 13.32 H new ATOM 0 HG1 THR B 102 -6.497 10.498 -3.559 1.00 35.23 H new ATOM 0 HG21 THR B 102 -4.461 10.403 -2.301 1.00 54.32 H new ATOM 0 HG22 THR B 102 -4.027 8.839 -1.571 1.00 54.32 H new ATOM 0 HG23 THR B 102 -3.940 9.052 -3.336 1.00 54.32 H new ATOM 512 N CYS B 103 -4.562 5.745 -1.697 1.00 72.42 N ATOM 513 CA CYS B 103 -3.977 5.014 -0.605 1.00 34.01 C ATOM 514 C CYS B 103 -2.464 5.218 -0.702 1.00 41.04 C ATOM 515 O CYS B 103 -1.982 5.682 -1.742 1.00 25.22 O ATOM 516 CB CYS B 103 -4.313 3.504 -0.704 1.00 53.51 C ATOM 517 SG CYS B 103 -6.102 3.003 -0.942 1.00 12.32 S ATOM 0 H CYS B 103 -4.185 5.503 -2.613 1.00 72.42 H new ATOM 0 HA CYS B 103 -4.370 5.371 0.347 1.00 34.01 H new ATOM 0 HB2 CYS B 103 -3.739 3.090 -1.533 1.00 53.51 H new ATOM 0 HB3 CYS B 103 -3.952 3.023 0.205 1.00 53.51 H new ATOM 522 N TYR B 104 -1.717 4.888 0.342 1.00 14.13 N ATOM 523 CA TYR B 104 -0.272 5.094 0.336 1.00 72.24 C ATOM 524 C TYR B 104 0.426 4.240 1.379 1.00 63.13 C ATOM 525 O TYR B 104 -0.182 3.855 2.391 1.00 25.44 O ATOM 526 CB TYR B 104 0.116 6.594 0.426 1.00 72.42 C ATOM 527 CG TYR B 104 -0.520 7.380 1.557 1.00 34.14 C ATOM 528 CD1 TYR B 104 -1.780 7.953 1.401 1.00 62.43 C ATOM 529 CD2 TYR B 104 0.138 7.569 2.762 1.00 51.31 C ATOM 530 CE1 TYR B 104 -2.363 8.683 2.408 1.00 20.23 C ATOM 531 CE2 TYR B 104 -0.440 8.305 3.775 1.00 1.21 C ATOM 532 CZ TYR B 104 -1.695 8.860 3.593 1.00 22.53 C ATOM 533 OH TYR B 104 -2.275 9.603 4.598 1.00 40.43 O ATOM 0 H TYR B 104 -2.083 4.478 1.201 1.00 14.13 H new ATOM 0 HA TYR B 104 0.091 4.754 -0.634 1.00 72.24 H new ATOM 0 HB2 TYR B 104 1.199 6.663 0.527 1.00 72.42 H new ATOM 0 HB3 TYR B 104 -0.148 7.074 -0.516 1.00 72.42 H new ATOM 0 HD1 TYR B 104 -2.309 7.821 0.469 1.00 62.43 H new ATOM 0 HD2 TYR B 104 1.116 7.134 2.910 1.00 51.31 H new ATOM 0 HE1 TYR B 104 -3.343 9.116 2.267 1.00 20.23 H new ATOM 0 HE2 TYR B 104 0.085 8.448 4.708 1.00 1.21 H new ATOM 0 HH TYR B 104 -3.250 9.525 4.541 1.00 40.43 H new ATOM 543 N CYS B 105 1.684 3.940 1.121 1.00 21.44 N ATOM 544 CA CYS B 105 2.459 3.036 1.950 1.00 73.03 C ATOM 545 C CYS B 105 3.261 3.820 2.990 1.00 2.30 C ATOM 546 O CYS B 105 4.209 4.539 2.641 1.00 45.31 O ATOM 547 CB CYS B 105 3.428 2.242 1.061 1.00 62.01 C ATOM 548 SG CYS B 105 2.644 1.465 -0.378 1.00 72.53 S ATOM 0 H CYS B 105 2.200 4.318 0.327 1.00 21.44 H new ATOM 0 HA CYS B 105 1.779 2.358 2.465 1.00 73.03 H new ATOM 0 HB2 CYS B 105 4.217 2.910 0.715 1.00 62.01 H new ATOM 0 HB3 CYS B 105 3.906 1.469 1.663 1.00 62.01 H new ATOM 553 N ARG B 106 2.887 3.701 4.258 1.00 23.41 N ATOM 554 CA ARG B 106 3.594 4.411 5.307 1.00 40.42 C ATOM 555 C ARG B 106 4.282 3.529 6.318 1.00 41.12 C ATOM 556 O ARG B 106 3.725 2.553 6.817 1.00 1.42 O ATOM 557 CB ARG B 106 2.800 5.582 5.919 1.00 43.41 C ATOM 558 CG ARG B 106 1.355 5.309 6.331 1.00 71.54 C ATOM 559 CD ARG B 106 1.174 4.437 7.572 1.00 14.22 C ATOM 560 NE ARG B 106 -0.277 4.287 7.886 1.00 5.02 N ATOM 561 CZ ARG B 106 -0.837 3.948 9.081 1.00 2.24 C ATOM 562 NH1 ARG B 106 -0.098 3.726 10.139 1.00 12.42 N ATOM 563 NH2 ARG B 106 -2.155 3.859 9.198 1.00 33.20 N ATOM 0 H ARG B 106 2.108 3.126 4.579 1.00 23.41 H new ATOM 0 HA ARG B 106 4.423 4.889 4.784 1.00 40.42 H new ATOM 0 HB2 ARG B 106 3.341 5.933 6.798 1.00 43.41 H new ATOM 0 HB3 ARG B 106 2.797 6.400 5.199 1.00 43.41 H new ATOM 0 HG2 ARG B 106 0.859 6.264 6.505 1.00 71.54 H new ATOM 0 HG3 ARG B 106 0.842 4.832 5.496 1.00 71.54 H new ATOM 0 HD2 ARG B 106 1.621 3.457 7.406 1.00 14.22 H new ATOM 0 HD3 ARG B 106 1.693 4.885 8.419 1.00 14.22 H new ATOM 0 HE ARG B 106 -0.925 4.458 7.117 1.00 5.02 H new ATOM 0 HH11 ARG B 106 0.917 3.806 10.078 1.00 12.42 H new ATOM 0 HH12 ARG B 106 -0.537 3.473 11.024 1.00 12.42 H new ATOM 0 HH21 ARG B 106 -2.752 4.044 8.392 1.00 33.20 H new ATOM 0 HH22 ARG B 106 -2.571 3.605 10.094 1.00 33.20 H new ATOM 577 N THR B 107 5.483 3.922 6.625 1.00 72.31 N ATOM 578 CA THR B 107 6.415 3.194 7.484 1.00 43.22 C ATOM 579 C THR B 107 6.087 3.357 8.966 1.00 2.31 C ATOM 580 O THR B 107 6.738 2.767 9.828 1.00 35.35 O ATOM 581 CB THR B 107 7.841 3.730 7.243 1.00 44.21 C ATOM 582 OG1 THR B 107 7.874 5.146 7.521 1.00 34.33 O ATOM 583 CG2 THR B 107 8.254 3.510 5.808 1.00 11.33 C ATOM 0 H THR B 107 5.872 4.797 6.275 1.00 72.31 H new ATOM 0 HA THR B 107 6.335 2.137 7.232 1.00 43.22 H new ATOM 0 HB THR B 107 8.527 3.197 7.901 1.00 44.21 H new ATOM 0 HG1 THR B 107 8.780 5.488 7.370 1.00 34.33 H new ATOM 0 HG21 THR B 107 9.263 3.894 5.657 1.00 11.33 H new ATOM 0 HG22 THR B 107 8.235 2.444 5.583 1.00 11.33 H new ATOM 0 HG23 THR B 107 7.563 4.033 5.146 1.00 11.33 H new ATOM 591 N GLY B 108 5.081 4.128 9.247 1.00 14.13 N ATOM 592 CA GLY B 108 4.738 4.425 10.593 1.00 35.51 C ATOM 593 C GLY B 108 3.309 4.772 10.666 1.00 73.54 C ATOM 594 O GLY B 108 2.469 3.895 10.645 1.00 2.42 O ATOM 0 H GLY B 108 4.480 4.565 8.548 1.00 14.13 H new ATOM 0 HA2 GLY B 108 4.949 3.567 11.232 1.00 35.51 H new ATOM 0 HA3 GLY B 108 5.344 5.253 10.961 1.00 35.51 H new ATOM 598 N ARG B 109 3.010 6.039 10.682 1.00 62.41 N ATOM 599 CA ARG B 109 1.648 6.481 10.742 1.00 14.40 C ATOM 600 C ARG B 109 1.347 7.432 9.575 1.00 41.52 C ATOM 601 O ARG B 109 2.222 7.712 8.761 1.00 62.24 O ATOM 602 CB ARG B 109 1.363 7.183 12.070 1.00 53.44 C ATOM 603 CG ARG B 109 2.166 8.459 12.281 1.00 72.33 C ATOM 604 CD ARG B 109 1.782 9.146 13.580 1.00 32.24 C ATOM 605 NE ARG B 109 2.478 10.423 13.769 1.00 23.22 N ATOM 606 CZ ARG B 109 2.134 11.362 14.669 1.00 40.42 C ATOM 607 NH1 ARG B 109 1.115 11.166 15.499 1.00 25.14 N ATOM 608 NH2 ARG B 109 2.816 12.493 14.739 1.00 24.12 N ATOM 0 H ARG B 109 3.699 6.790 10.654 1.00 62.41 H new ATOM 0 HA ARG B 109 1.003 5.606 10.666 1.00 14.40 H new ATOM 0 HB2 ARG B 109 0.301 7.422 12.122 1.00 53.44 H new ATOM 0 HB3 ARG B 109 1.575 6.493 12.887 1.00 53.44 H new ATOM 0 HG2 ARG B 109 3.230 8.223 12.293 1.00 72.33 H new ATOM 0 HG3 ARG B 109 1.999 9.138 11.445 1.00 72.33 H new ATOM 0 HD2 ARG B 109 0.706 9.318 13.592 1.00 32.24 H new ATOM 0 HD3 ARG B 109 2.008 8.485 14.417 1.00 32.24 H new ATOM 0 HE ARG B 109 3.284 10.614 13.173 1.00 23.22 H new ATOM 0 HH11 ARG B 109 0.584 10.296 15.458 1.00 25.14 H new ATOM 0 HH12 ARG B 109 0.864 11.885 16.177 1.00 25.14 H new ATOM 0 HH21 ARG B 109 3.603 12.654 14.110 1.00 24.12 H new ATOM 0 HH22 ARG B 109 2.555 13.205 15.421 1.00 24.12 H new ATOM 622 N CYS B 110 0.114 7.886 9.494 1.00 51.40 N ATOM 623 CA CYS B 110 -0.299 8.878 8.514 1.00 33.24 C ATOM 624 C CYS B 110 -1.267 9.836 9.164 1.00 75.42 C ATOM 625 O CYS B 110 -2.015 9.429 10.077 1.00 3.01 O ATOM 626 CB CYS B 110 -0.905 8.232 7.255 1.00 13.54 C ATOM 627 SG CYS B 110 -2.190 6.991 7.545 1.00 34.01 S ATOM 0 H CYS B 110 -0.638 7.577 10.110 1.00 51.40 H new ATOM 0 HA CYS B 110 0.582 9.425 8.178 1.00 33.24 H new ATOM 0 HB2 CYS B 110 -1.323 9.021 6.631 1.00 13.54 H new ATOM 0 HB3 CYS B 110 -0.100 7.768 6.685 1.00 13.54 H new ATOM 632 N ALA B 111 -1.258 11.095 8.731 1.00 43.51 N ATOM 633 CA ALA B 111 -2.100 12.121 9.328 1.00 42.25 C ATOM 634 C ALA B 111 -3.556 11.976 8.919 1.00 12.41 C ATOM 635 O ALA B 111 -4.051 12.651 8.006 1.00 21.24 O ATOM 636 CB ALA B 111 -1.574 13.526 9.060 1.00 63.14 C ATOM 0 H ALA B 111 -0.672 11.427 7.965 1.00 43.51 H new ATOM 0 HA ALA B 111 -2.056 11.968 10.406 1.00 42.25 H new ATOM 0 HB1 ALA B 111 -2.235 14.257 9.525 1.00 63.14 H new ATOM 0 HB2 ALA B 111 -0.572 13.625 9.478 1.00 63.14 H new ATOM 0 HB3 ALA B 111 -1.538 13.702 7.985 1.00 63.14 H new ATOM 642 N THR B 112 -4.195 11.045 9.563 1.00 44.44 N ATOM 643 CA THR B 112 -5.581 10.716 9.388 1.00 23.13 C ATOM 644 C THR B 112 -5.891 9.536 10.295 1.00 45.15 C ATOM 645 O THR B 112 -6.922 9.519 10.969 1.00 70.44 O ATOM 646 CB THR B 112 -5.982 10.406 7.883 1.00 52.41 C ATOM 647 OG1 THR B 112 -7.379 10.102 7.791 1.00 75.43 O ATOM 648 CG2 THR B 112 -5.170 9.254 7.280 1.00 64.44 C ATOM 0 H THR B 112 -3.739 10.461 10.264 1.00 44.44 H new ATOM 0 HA THR B 112 -6.179 11.587 9.657 1.00 23.13 H new ATOM 0 HB THR B 112 -5.756 11.305 7.310 1.00 52.41 H new ATOM 0 HG1 THR B 112 -7.612 9.915 6.858 1.00 75.43 H new ATOM 0 HG21 THR B 112 -5.486 9.086 6.250 1.00 64.44 H new ATOM 0 HG22 THR B 112 -4.110 9.508 7.297 1.00 64.44 H new ATOM 0 HG23 THR B 112 -5.336 8.348 7.863 1.00 64.44 H new ATOM 656 N ARG B 113 -4.944 8.561 10.338 1.00 21.54 N ATOM 657 CA ARG B 113 -5.037 7.368 11.196 1.00 50.31 C ATOM 658 C ARG B 113 -6.350 6.629 10.984 1.00 42.40 C ATOM 659 O ARG B 113 -7.028 6.820 9.963 1.00 44.44 O ATOM 660 CB ARG B 113 -4.919 7.769 12.667 1.00 25.33 C ATOM 661 CG ARG B 113 -3.634 8.453 13.032 1.00 5.15 C ATOM 662 CD ARG B 113 -2.434 7.556 12.809 1.00 62.42 C ATOM 663 NE ARG B 113 -2.484 6.325 13.610 1.00 43.02 N ATOM 664 CZ ARG B 113 -1.554 5.974 14.512 1.00 53.52 C ATOM 665 NH1 ARG B 113 -0.652 6.865 14.927 1.00 70.54 N ATOM 666 NH2 ARG B 113 -1.576 4.769 15.051 1.00 11.00 N ATOM 0 H ARG B 113 -4.095 8.589 9.773 1.00 21.54 H new ATOM 0 HA ARG B 113 -4.218 6.703 10.924 1.00 50.31 H new ATOM 0 HB2 ARG B 113 -5.749 8.429 12.917 1.00 25.33 H new ATOM 0 HB3 ARG B 113 -5.026 6.876 13.282 1.00 25.33 H new ATOM 0 HG2 ARG B 113 -3.524 9.360 12.438 1.00 5.15 H new ATOM 0 HG3 ARG B 113 -3.670 8.759 14.078 1.00 5.15 H new ATOM 0 HD2 ARG B 113 -2.374 7.294 11.753 1.00 62.42 H new ATOM 0 HD3 ARG B 113 -1.525 8.106 13.053 1.00 62.42 H new ATOM 0 HE ARG B 113 -3.276 5.697 13.472 1.00 43.02 H new ATOM 0 HH11 ARG B 113 -0.668 7.816 14.559 1.00 70.54 H new ATOM 0 HH12 ARG B 113 0.053 6.595 15.613 1.00 70.54 H new ATOM 0 HH21 ARG B 113 -2.300 4.103 14.782 1.00 11.00 H new ATOM 0 HH22 ARG B 113 -0.869 4.504 15.736 1.00 11.00 H new ATOM 680 N GLU B 114 -6.665 5.747 11.931 1.00 63.13 N ATOM 681 CA GLU B 114 -7.932 5.030 12.015 1.00 53.34 C ATOM 682 C GLU B 114 -8.090 3.949 10.943 1.00 4.44 C ATOM 683 O GLU B 114 -8.449 2.818 11.253 1.00 1.23 O ATOM 684 CB GLU B 114 -9.100 6.021 12.014 1.00 65.53 C ATOM 685 CG GLU B 114 -10.458 5.414 12.223 1.00 20.45 C ATOM 686 CD GLU B 114 -11.528 6.457 12.186 1.00 25.31 C ATOM 687 OE1 GLU B 114 -11.786 7.103 13.224 1.00 74.54 O ATOM 688 OE2 GLU B 114 -12.126 6.663 11.115 1.00 71.35 O ATOM 0 H GLU B 114 -6.022 5.505 12.685 1.00 63.13 H new ATOM 0 HA GLU B 114 -7.936 4.490 12.962 1.00 53.34 H new ATOM 0 HB2 GLU B 114 -8.927 6.761 12.795 1.00 65.53 H new ATOM 0 HB3 GLU B 114 -9.101 6.555 11.064 1.00 65.53 H new ATOM 0 HG2 GLU B 114 -10.648 4.667 11.452 1.00 20.45 H new ATOM 0 HG3 GLU B 114 -10.484 4.896 13.182 1.00 20.45 H new ATOM 695 N SER B 115 -7.814 4.286 9.720 1.00 1.32 N ATOM 696 CA SER B 115 -7.959 3.371 8.647 1.00 62.33 C ATOM 697 C SER B 115 -6.607 2.811 8.199 1.00 52.43 C ATOM 698 O SER B 115 -5.906 3.404 7.377 1.00 30.23 O ATOM 699 CB SER B 115 -8.714 4.025 7.471 1.00 12.22 C ATOM 700 OG SER B 115 -8.945 3.105 6.410 1.00 23.42 O ATOM 0 H SER B 115 -7.481 5.210 9.445 1.00 1.32 H new ATOM 0 HA SER B 115 -8.553 2.529 9.004 1.00 62.33 H new ATOM 0 HB2 SER B 115 -9.667 4.417 7.825 1.00 12.22 H new ATOM 0 HB3 SER B 115 -8.140 4.873 7.098 1.00 12.22 H new ATOM 0 HG SER B 115 -9.426 3.556 5.685 1.00 23.42 H new ATOM 706 N LEU B 116 -6.201 1.733 8.821 1.00 31.30 N ATOM 707 CA LEU B 116 -5.066 0.977 8.362 1.00 45.01 C ATOM 708 C LEU B 116 -5.687 -0.178 7.611 1.00 22.21 C ATOM 709 O LEU B 116 -6.435 -0.976 8.180 1.00 3.21 O ATOM 710 CB LEU B 116 -4.148 0.549 9.562 1.00 50.21 C ATOM 711 CG LEU B 116 -2.808 -0.211 9.306 1.00 51.21 C ATOM 712 CD1 LEU B 116 -2.111 -0.421 10.632 1.00 23.55 C ATOM 713 CD2 LEU B 116 -3.053 -1.560 8.674 1.00 22.42 C ATOM 0 H LEU B 116 -6.647 1.356 9.657 1.00 31.30 H new ATOM 0 HA LEU B 116 -4.390 1.539 7.718 1.00 45.01 H new ATOM 0 HB2 LEU B 116 -3.903 1.454 10.118 1.00 50.21 H new ATOM 0 HB3 LEU B 116 -4.751 -0.076 10.221 1.00 50.21 H new ATOM 0 HG LEU B 116 -2.197 0.385 8.627 1.00 51.21 H new ATOM 0 HD11 LEU B 116 -1.173 -0.951 10.470 1.00 23.55 H new ATOM 0 HD12 LEU B 116 -1.907 0.545 11.093 1.00 23.55 H new ATOM 0 HD13 LEU B 116 -2.751 -1.009 11.290 1.00 23.55 H new ATOM 0 HD21 LEU B 116 -2.100 -2.063 8.509 1.00 22.42 H new ATOM 0 HD22 LEU B 116 -3.673 -2.165 9.336 1.00 22.42 H new ATOM 0 HD23 LEU B 116 -3.563 -1.428 7.720 1.00 22.42 H new ATOM 725 N SER B 117 -5.420 -0.236 6.363 1.00 24.15 N ATOM 726 CA SER B 117 -6.115 -1.136 5.481 1.00 14.42 C ATOM 727 C SER B 117 -5.271 -2.308 5.014 1.00 31.15 C ATOM 728 O SER B 117 -5.773 -3.214 4.335 1.00 60.45 O ATOM 729 CB SER B 117 -6.651 -0.333 4.310 1.00 24.51 C ATOM 730 OG SER B 117 -5.619 0.433 3.700 1.00 3.14 O ATOM 0 H SER B 117 -4.711 0.337 5.906 1.00 24.15 H new ATOM 0 HA SER B 117 -6.934 -1.592 6.038 1.00 14.42 H new ATOM 0 HB2 SER B 117 -7.092 -1.006 3.575 1.00 24.51 H new ATOM 0 HB3 SER B 117 -7.446 0.329 4.653 1.00 24.51 H new ATOM 0 HG SER B 117 -5.568 0.212 2.747 1.00 3.14 H new ATOM 736 N GLY B 118 -4.014 -2.284 5.332 1.00 22.43 N ATOM 737 CA GLY B 118 -3.161 -3.363 4.965 1.00 71.31 C ATOM 738 C GLY B 118 -1.792 -3.165 5.506 1.00 42.34 C ATOM 739 O GLY B 118 -1.448 -2.057 5.924 1.00 5.15 O ATOM 0 H GLY B 118 -3.559 -1.528 5.844 1.00 22.43 H new ATOM 0 HA2 GLY B 118 -3.572 -4.300 5.340 1.00 71.31 H new ATOM 0 HA3 GLY B 118 -3.119 -3.445 3.879 1.00 71.31 H new ATOM 743 N VAL B 119 -1.023 -4.210 5.527 1.00 74.34 N ATOM 744 CA VAL B 119 0.351 -4.155 5.957 1.00 52.01 C ATOM 745 C VAL B 119 1.223 -4.969 5.053 1.00 63.45 C ATOM 746 O VAL B 119 0.800 -5.993 4.495 1.00 72.12 O ATOM 747 CB VAL B 119 0.583 -4.622 7.425 1.00 70.12 C ATOM 748 CG1 VAL B 119 0.105 -3.595 8.424 1.00 72.35 C ATOM 749 CG2 VAL B 119 -0.116 -5.938 7.672 1.00 71.33 C ATOM 0 H VAL B 119 -1.331 -5.140 5.243 1.00 74.34 H new ATOM 0 HA VAL B 119 0.617 -3.099 5.909 1.00 52.01 H new ATOM 0 HB VAL B 119 1.657 -4.748 7.561 1.00 70.12 H new ATOM 0 HG11 VAL B 119 0.285 -3.960 9.435 1.00 72.35 H new ATOM 0 HG12 VAL B 119 0.647 -2.661 8.273 1.00 72.35 H new ATOM 0 HG13 VAL B 119 -0.962 -3.422 8.285 1.00 72.35 H new ATOM 0 HG21 VAL B 119 0.054 -6.253 8.702 1.00 71.33 H new ATOM 0 HG22 VAL B 119 -1.186 -5.819 7.501 1.00 71.33 H new ATOM 0 HG23 VAL B 119 0.279 -6.693 6.992 1.00 71.33 H new ATOM 759 N CYS B 120 2.394 -4.509 4.881 1.00 23.50 N ATOM 760 CA CYS B 120 3.381 -5.189 4.131 1.00 65.02 C ATOM 761 C CYS B 120 4.732 -4.920 4.713 1.00 43.22 C ATOM 762 O CYS B 120 5.172 -3.793 4.782 1.00 50.14 O ATOM 763 CB CYS B 120 3.306 -4.825 2.627 1.00 34.23 C ATOM 764 SG CYS B 120 3.163 -3.057 2.237 1.00 52.13 S ATOM 0 H CYS B 120 2.710 -3.620 5.268 1.00 23.50 H new ATOM 0 HA CYS B 120 3.193 -6.261 4.192 1.00 65.02 H new ATOM 0 HB2 CYS B 120 4.198 -5.213 2.135 1.00 34.23 H new ATOM 0 HB3 CYS B 120 2.451 -5.342 2.191 1.00 34.23 H new ATOM 769 N GLU B 121 5.382 -5.941 5.170 1.00 12.34 N ATOM 770 CA GLU B 121 6.682 -5.762 5.700 1.00 44.35 C ATOM 771 C GLU B 121 7.637 -6.100 4.629 1.00 53.13 C ATOM 772 O GLU B 121 7.617 -7.213 4.065 1.00 12.14 O ATOM 773 CB GLU B 121 6.888 -6.571 6.988 1.00 22.42 C ATOM 774 CG GLU B 121 8.244 -6.367 7.694 1.00 4.34 C ATOM 775 CD GLU B 121 9.381 -7.203 7.146 1.00 51.50 C ATOM 776 OE1 GLU B 121 10.018 -6.818 6.158 1.00 62.13 O ATOM 777 OE2 GLU B 121 9.661 -8.267 7.731 1.00 60.51 O ATOM 0 H GLU B 121 5.032 -6.899 5.185 1.00 12.34 H new ATOM 0 HA GLU B 121 6.842 -4.728 6.007 1.00 44.35 H new ATOM 0 HB2 GLU B 121 6.092 -6.315 7.688 1.00 22.42 H new ATOM 0 HB3 GLU B 121 6.777 -7.629 6.753 1.00 22.42 H new ATOM 0 HG2 GLU B 121 8.519 -5.315 7.623 1.00 4.34 H new ATOM 0 HG3 GLU B 121 8.123 -6.594 8.753 1.00 4.34 H new ATOM 784 N ILE B 122 8.436 -5.139 4.309 1.00 51.23 N ATOM 785 CA ILE B 122 9.323 -5.225 3.205 1.00 73.51 C ATOM 786 C ILE B 122 10.695 -4.791 3.655 1.00 30.03 C ATOM 787 O ILE B 122 10.859 -3.699 4.203 1.00 15.32 O ATOM 788 CB ILE B 122 8.849 -4.306 2.047 1.00 12.42 C ATOM 789 CG1 ILE B 122 7.353 -4.551 1.759 1.00 30.53 C ATOM 790 CG2 ILE B 122 9.685 -4.573 0.796 1.00 14.13 C ATOM 791 CD1 ILE B 122 6.777 -3.652 0.729 1.00 42.42 C ATOM 0 H ILE B 122 8.490 -4.257 4.818 1.00 51.23 H new ATOM 0 HA ILE B 122 9.345 -6.253 2.843 1.00 73.51 H new ATOM 0 HB ILE B 122 8.981 -3.264 2.339 1.00 12.42 H new ATOM 0 HG12 ILE B 122 7.221 -5.584 1.438 1.00 30.53 H new ATOM 0 HG13 ILE B 122 6.792 -4.430 2.685 1.00 30.53 H new ATOM 0 HG21 ILE B 122 9.347 -3.925 -0.013 1.00 14.13 H new ATOM 0 HG22 ILE B 122 10.734 -4.370 1.009 1.00 14.13 H new ATOM 0 HG23 ILE B 122 9.571 -5.615 0.498 1.00 14.13 H new ATOM 0 HD11 ILE B 122 5.723 -3.890 0.587 1.00 42.42 H new ATOM 0 HD12 ILE B 122 6.874 -2.616 1.054 1.00 42.42 H new ATOM 0 HD13 ILE B 122 7.310 -3.788 -0.212 1.00 42.42 H new ATOM 803 N SER B 123 11.655 -5.657 3.440 1.00 2.21 N ATOM 804 CA SER B 123 13.081 -5.468 3.792 1.00 20.14 C ATOM 805 C SER B 123 13.296 -5.110 5.286 1.00 44.15 C ATOM 806 O SER B 123 14.282 -4.459 5.649 1.00 42.13 O ATOM 807 CB SER B 123 13.739 -4.416 2.852 1.00 33.10 C ATOM 808 OG SER B 123 13.088 -3.148 2.903 1.00 21.30 O ATOM 0 H SER B 123 11.478 -6.559 2.997 1.00 2.21 H new ATOM 0 HA SER B 123 13.576 -6.428 3.642 1.00 20.14 H new ATOM 0 HB2 SER B 123 14.786 -4.293 3.128 1.00 33.10 H new ATOM 0 HB3 SER B 123 13.721 -4.788 1.828 1.00 33.10 H new ATOM 0 HG SER B 123 12.476 -3.125 3.668 1.00 21.30 H new ATOM 814 N GLY B 124 12.428 -5.617 6.145 1.00 62.21 N ATOM 815 CA GLY B 124 12.564 -5.376 7.558 1.00 60.10 C ATOM 816 C GLY B 124 11.943 -4.069 7.986 1.00 22.24 C ATOM 817 O GLY B 124 12.271 -3.534 9.052 1.00 22.43 O ATOM 0 H GLY B 124 11.628 -6.194 5.884 1.00 62.21 H new ATOM 0 HA2 GLY B 124 12.098 -6.193 8.109 1.00 60.10 H new ATOM 0 HA3 GLY B 124 13.621 -5.376 7.823 1.00 60.10 H new ATOM 821 N ARG B 125 11.079 -3.539 7.163 1.00 61.14 N ATOM 822 CA ARG B 125 10.387 -2.322 7.460 1.00 33.52 C ATOM 823 C ARG B 125 8.894 -2.565 7.275 1.00 12.54 C ATOM 824 O ARG B 125 8.496 -3.198 6.295 1.00 23.30 O ATOM 825 CB ARG B 125 10.868 -1.248 6.503 1.00 41.21 C ATOM 826 CG ARG B 125 10.362 0.118 6.826 1.00 4.41 C ATOM 827 CD ARG B 125 10.907 1.149 5.860 1.00 24.22 C ATOM 828 NE ARG B 125 12.375 1.240 5.880 1.00 34.41 N ATOM 829 CZ ARG B 125 13.110 1.781 4.893 1.00 41.24 C ATOM 830 NH1 ARG B 125 12.523 2.170 3.760 1.00 25.43 N ATOM 831 NH2 ARG B 125 14.429 1.902 5.027 1.00 73.34 N ATOM 0 H ARG B 125 10.836 -3.946 6.260 1.00 61.14 H new ATOM 0 HA ARG B 125 10.578 -2.000 8.484 1.00 33.52 H new ATOM 0 HB2 ARG B 125 11.958 -1.232 6.508 1.00 41.21 H new ATOM 0 HB3 ARG B 125 10.558 -1.510 5.492 1.00 41.21 H new ATOM 0 HG2 ARG B 125 9.273 0.123 6.790 1.00 4.41 H new ATOM 0 HG3 ARG B 125 10.648 0.383 7.844 1.00 4.41 H new ATOM 0 HD2 ARG B 125 10.578 0.902 4.851 1.00 24.22 H new ATOM 0 HD3 ARG B 125 10.485 2.124 6.103 1.00 24.22 H new ATOM 0 HE ARG B 125 12.866 0.869 6.694 1.00 34.41 H new ATOM 0 HH11 ARG B 125 11.516 2.057 3.642 1.00 25.43 H new ATOM 0 HH12 ARG B 125 13.081 2.580 3.011 1.00 25.43 H new ATOM 0 HH21 ARG B 125 14.886 1.584 5.881 1.00 73.34 H new ATOM 0 HH22 ARG B 125 14.982 2.313 4.275 1.00 73.34 H new ATOM 845 N LEU B 126 8.068 -2.077 8.184 1.00 34.13 N ATOM 846 CA LEU B 126 6.656 -2.349 8.087 1.00 74.12 C ATOM 847 C LEU B 126 5.969 -1.215 7.348 1.00 4.12 C ATOM 848 O LEU B 126 6.031 -0.054 7.758 1.00 4.22 O ATOM 849 CB LEU B 126 6.006 -2.471 9.467 1.00 51.11 C ATOM 850 CG LEU B 126 4.964 -3.595 9.639 1.00 42.20 C ATOM 851 CD1 LEU B 126 3.990 -3.697 8.476 1.00 71.05 C ATOM 852 CD2 LEU B 126 5.626 -4.916 9.954 1.00 45.13 C ATOM 0 H LEU B 126 8.348 -1.503 8.979 1.00 34.13 H new ATOM 0 HA LEU B 126 6.543 -3.294 7.555 1.00 74.12 H new ATOM 0 HB2 LEU B 126 6.795 -2.621 10.204 1.00 51.11 H new ATOM 0 HB3 LEU B 126 5.526 -1.521 9.703 1.00 51.11 H new ATOM 0 HG LEU B 126 4.354 -3.321 10.500 1.00 42.20 H new ATOM 0 HD11 LEU B 126 3.285 -4.507 8.662 1.00 71.05 H new ATOM 0 HD12 LEU B 126 3.445 -2.758 8.374 1.00 71.05 H new ATOM 0 HD13 LEU B 126 4.540 -3.899 7.557 1.00 71.05 H new ATOM 0 HD21 LEU B 126 4.864 -5.687 10.069 1.00 45.13 H new ATOM 0 HD22 LEU B 126 6.298 -5.189 9.141 1.00 45.13 H new ATOM 0 HD23 LEU B 126 6.194 -4.827 10.880 1.00 45.13 H new ATOM 864 N TYR B 127 5.339 -1.554 6.281 1.00 60.41 N ATOM 865 CA TYR B 127 4.583 -0.636 5.503 1.00 14.21 C ATOM 866 C TYR B 127 3.102 -0.839 5.764 1.00 14.20 C ATOM 867 O TYR B 127 2.551 -1.888 5.485 1.00 2.21 O ATOM 868 CB TYR B 127 4.932 -0.798 4.015 1.00 22.42 C ATOM 869 CG TYR B 127 6.310 -0.301 3.665 1.00 52.55 C ATOM 870 CD1 TYR B 127 6.531 1.047 3.447 1.00 74.23 C ATOM 871 CD2 TYR B 127 7.391 -1.170 3.560 1.00 60.43 C ATOM 872 CE1 TYR B 127 7.783 1.522 3.137 1.00 70.20 C ATOM 873 CE2 TYR B 127 8.652 -0.696 3.245 1.00 62.34 C ATOM 874 CZ TYR B 127 8.837 0.652 3.036 1.00 2.34 C ATOM 875 OH TYR B 127 10.094 1.137 2.741 1.00 4.12 O ATOM 0 H TYR B 127 5.334 -2.505 5.913 1.00 60.41 H new ATOM 0 HA TYR B 127 4.833 0.385 5.790 1.00 14.21 H new ATOM 0 HB2 TYR B 127 4.854 -1.851 3.744 1.00 22.42 H new ATOM 0 HB3 TYR B 127 4.197 -0.260 3.417 1.00 22.42 H new ATOM 0 HD1 TYR B 127 5.705 1.739 3.522 1.00 74.23 H new ATOM 0 HD2 TYR B 127 7.244 -2.227 3.726 1.00 60.43 H new ATOM 0 HE1 TYR B 127 7.936 2.579 2.973 1.00 70.20 H new ATOM 0 HE2 TYR B 127 9.485 -1.378 3.164 1.00 62.34 H new ATOM 0 HH TYR B 127 10.732 0.394 2.706 1.00 4.12 H new ATOM 885 N ARG B 128 2.490 0.144 6.355 1.00 71.55 N ATOM 886 CA ARG B 128 1.068 0.129 6.623 1.00 2.51 C ATOM 887 C ARG B 128 0.392 0.891 5.560 1.00 44.44 C ATOM 888 O ARG B 128 0.899 1.926 5.099 1.00 5.41 O ATOM 889 CB ARG B 128 0.767 0.790 7.948 1.00 11.20 C ATOM 890 CG ARG B 128 1.257 0.039 9.124 1.00 64.42 C ATOM 891 CD ARG B 128 1.397 0.941 10.314 1.00 32.20 C ATOM 892 NE ARG B 128 2.033 0.261 11.439 1.00 23.54 N ATOM 893 CZ ARG B 128 3.352 0.316 11.714 1.00 65.42 C ATOM 894 NH1 ARG B 128 4.175 1.013 10.926 1.00 43.41 N ATOM 895 NH2 ARG B 128 3.840 -0.327 12.761 1.00 14.22 N ATOM 0 H ARG B 128 2.962 0.991 6.671 1.00 71.55 H new ATOM 0 HA ARG B 128 0.721 -0.904 6.655 1.00 2.51 H new ATOM 0 HB2 ARG B 128 1.212 1.785 7.955 1.00 11.20 H new ATOM 0 HB3 ARG B 128 -0.311 0.923 8.039 1.00 11.20 H new ATOM 0 HG2 ARG B 128 0.567 -0.772 9.356 1.00 64.42 H new ATOM 0 HG3 ARG B 128 2.219 -0.418 8.894 1.00 64.42 H new ATOM 0 HD2 ARG B 128 1.985 1.817 10.039 1.00 32.20 H new ATOM 0 HD3 ARG B 128 0.413 1.300 10.616 1.00 32.20 H new ATOM 0 HE ARG B 128 1.440 -0.292 12.058 1.00 23.54 H new ATOM 0 HH11 ARG B 128 3.806 1.506 10.113 1.00 43.41 H new ATOM 0 HH12 ARG B 128 5.172 1.052 11.137 1.00 43.41 H new ATOM 0 HH21 ARG B 128 3.218 -0.867 13.363 1.00 14.22 H new ATOM 0 HH22 ARG B 128 4.838 -0.284 12.966 1.00 14.22 H new ATOM 909 N LEU B 129 -0.723 0.434 5.184 1.00 61.24 N ATOM 910 CA LEU B 129 -1.452 1.048 4.160 1.00 31.24 C ATOM 911 C LEU B 129 -2.589 1.785 4.771 1.00 2.30 C ATOM 912 O LEU B 129 -3.325 1.232 5.576 1.00 43.10 O ATOM 913 CB LEU B 129 -1.977 -0.013 3.189 1.00 65.02 C ATOM 914 CG LEU B 129 -0.925 -0.953 2.600 1.00 2.35 C ATOM 915 CD1 LEU B 129 -1.541 -1.914 1.614 1.00 5.40 C ATOM 916 CD2 LEU B 129 0.188 -0.186 1.953 1.00 32.33 C ATOM 0 H LEU B 129 -1.167 -0.393 5.584 1.00 61.24 H new ATOM 0 HA LEU B 129 -0.815 1.739 3.607 1.00 31.24 H new ATOM 0 HB2 LEU B 129 -2.725 -0.614 3.706 1.00 65.02 H new ATOM 0 HB3 LEU B 129 -2.486 0.492 2.368 1.00 65.02 H new ATOM 0 HG LEU B 129 -0.508 -1.530 3.425 1.00 2.35 H new ATOM 0 HD11 LEU B 129 -0.768 -2.569 1.213 1.00 5.40 H new ATOM 0 HD12 LEU B 129 -2.300 -2.514 2.116 1.00 5.40 H new ATOM 0 HD13 LEU B 129 -2.001 -1.354 0.800 1.00 5.40 H new ATOM 0 HD21 LEU B 129 0.920 -0.882 1.544 1.00 32.33 H new ATOM 0 HD22 LEU B 129 -0.214 0.431 1.150 1.00 32.33 H new ATOM 0 HD23 LEU B 129 0.669 0.452 2.694 1.00 32.33 H new ATOM 928 N CYS B 130 -2.690 3.021 4.463 1.00 12.40 N ATOM 929 CA CYS B 130 -3.809 3.802 4.871 1.00 15.22 C ATOM 930 C CYS B 130 -4.353 4.490 3.688 1.00 53.52 C ATOM 931 O CYS B 130 -3.596 4.875 2.781 1.00 74.20 O ATOM 932 CB CYS B 130 -3.498 4.750 6.041 1.00 21.25 C ATOM 933 SG CYS B 130 -2.078 5.835 5.864 1.00 23.34 S ATOM 0 H CYS B 130 -1.996 3.531 3.916 1.00 12.40 H new ATOM 0 HA CYS B 130 -4.574 3.140 5.278 1.00 15.22 H new ATOM 0 HB2 CYS B 130 -4.377 5.370 6.216 1.00 21.25 H new ATOM 0 HB3 CYS B 130 -3.351 4.145 6.936 1.00 21.25 H new ATOM 938 N CYS B 131 -5.629 4.605 3.631 1.00 74.13 N ATOM 939 CA CYS B 131 -6.229 5.139 2.480 1.00 22.44 C ATOM 940 C CYS B 131 -7.126 6.280 2.889 1.00 31.21 C ATOM 941 O CYS B 131 -7.688 6.264 3.989 1.00 53.02 O ATOM 942 CB CYS B 131 -6.985 4.029 1.763 1.00 32.11 C ATOM 943 SG CYS B 131 -7.298 4.346 0.015 1.00 22.24 S ATOM 0 H CYS B 131 -6.274 4.334 4.373 1.00 74.13 H new ATOM 0 HA CYS B 131 -5.487 5.534 1.786 1.00 22.44 H new ATOM 0 HB2 CYS B 131 -6.419 3.102 1.856 1.00 32.11 H new ATOM 0 HB3 CYS B 131 -7.938 3.872 2.267 1.00 32.11 H new ATOM 948 N ARG B 132 -7.243 7.265 2.042 1.00 62.13 N ATOM 949 CA ARG B 132 -7.983 8.453 2.376 1.00 55.41 C ATOM 950 C ARG B 132 -9.241 8.575 1.530 1.00 51.13 C ATOM 951 O ARG B 132 -9.170 9.063 0.400 1.00 37.45 O ATOM 952 CB ARG B 132 -7.072 9.698 2.293 1.00 13.24 C ATOM 953 CG ARG B 132 -6.397 9.914 0.946 1.00 41.10 C ATOM 954 CD ARG B 132 -5.443 11.094 0.967 1.00 61.13 C ATOM 955 NE ARG B 132 -6.091 12.335 1.401 1.00 11.22 N ATOM 956 CZ ARG B 132 -5.750 13.562 0.991 1.00 34.24 C ATOM 957 NH1 ARG B 132 -4.828 13.727 0.038 1.00 62.44 N ATOM 958 NH2 ARG B 132 -6.342 14.624 1.523 1.00 62.02 N ATOM 959 OXT ARG B 132 -10.309 8.128 1.984 1.00 37.45 O ATOM 0 H ARG B 132 -6.832 7.269 1.108 1.00 62.13 H new ATOM 0 HA ARG B 132 -8.323 8.379 3.409 1.00 55.41 H new ATOM 0 HB2 ARG B 132 -7.666 10.581 2.530 1.00 13.24 H new ATOM 0 HB3 ARG B 132 -6.301 9.617 3.060 1.00 13.24 H new ATOM 0 HG2 ARG B 132 -5.852 9.013 0.666 1.00 41.10 H new ATOM 0 HG3 ARG B 132 -7.157 10.077 0.182 1.00 41.10 H new ATOM 0 HD2 ARG B 132 -4.610 10.871 1.634 1.00 61.13 H new ATOM 0 HD3 ARG B 132 -5.025 11.236 -0.029 1.00 61.13 H new ATOM 0 HE ARG B 132 -6.860 12.257 2.066 1.00 11.22 H new ATOM 0 HH11 ARG B 132 -4.378 12.914 -0.383 1.00 62.44 H new ATOM 0 HH12 ARG B 132 -4.574 14.666 -0.269 1.00 62.44 H new ATOM 0 HH21 ARG B 132 -7.055 14.504 2.242 1.00 62.02 H new ATOM 0 HH22 ARG B 132 -6.084 15.561 1.212 1.00 62.02 H new TER 973 ARG B 132