USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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+ -168:sc= 0.948 (180deg=0.869) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0528) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 18.462 23.279 17.189 1.00 0.00 N ATOM 2 CA ALA A 1 17.305 23.690 18.011 1.00 0.00 C ATOM 3 C ALA A 1 17.523 23.355 19.488 1.00 0.00 C ATOM 4 O ALA A 1 18.308 22.460 19.801 1.00 0.00 O ATOM 5 CB ALA A 1 16.013 23.031 17.507 1.00 0.00 C ATOM 0 H1 ALA A 1 18.379 23.695 16.240 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.341 23.610 17.636 1.00 0.00 H new ATOM 0 H3 ALA A 1 18.482 22.242 17.112 1.00 0.00 H new ATOM 0 HA ALA A 1 17.207 24.771 17.917 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.176 23.349 18.128 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.832 23.328 16.474 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.113 21.947 17.560 1.00 0.00 H new ATOM 13 N PHE A 2 16.814 24.050 20.390 1.00 0.00 N ATOM 14 CA PHE A 2 16.775 23.790 21.844 1.00 0.00 C ATOM 15 C PHE A 2 18.162 23.747 22.525 1.00 0.00 C ATOM 16 O PHE A 2 18.400 23.023 23.493 1.00 0.00 O ATOM 17 CB PHE A 2 15.899 22.558 22.121 1.00 0.00 C ATOM 18 CG PHE A 2 14.458 22.696 21.650 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.898 21.760 20.761 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.670 23.768 22.110 1.00 0.00 C ATOM 21 CE1 PHE A 2 12.564 21.902 20.331 1.00 0.00 C ATOM 22 CE2 PHE A 2 12.343 23.918 21.671 1.00 0.00 C ATOM 23 CZ PHE A 2 11.785 22.981 20.786 1.00 0.00 C ATOM 0 H PHE A 2 16.228 24.840 20.120 1.00 0.00 H new ATOM 0 HA PHE A 2 16.309 24.651 22.323 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.347 21.691 21.634 1.00 0.00 H new ATOM 0 HB3 PHE A 2 15.901 22.358 23.193 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.492 20.931 20.407 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.088 24.481 22.805 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.138 21.180 19.650 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.752 24.754 22.014 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.762 23.089 20.456 1.00 0.00 H new ATOM 33 N CYS A 3 19.101 24.527 21.989 1.00 0.00 N ATOM 34 CA CYS A 3 20.533 24.492 22.277 1.00 0.00 C ATOM 35 C CYS A 3 20.959 25.221 23.577 1.00 0.00 C ATOM 36 O CYS A 3 21.915 26.002 23.595 1.00 0.00 O ATOM 37 CB CYS A 3 21.207 25.023 21.011 1.00 0.00 C ATOM 38 SG CYS A 3 22.955 24.656 20.814 1.00 0.00 S ATOM 0 H CYS A 3 18.867 25.243 21.301 1.00 0.00 H new ATOM 0 HA CYS A 3 20.853 23.475 22.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.675 24.621 20.148 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.082 26.105 20.987 1.00 0.00 H new ATOM 43 N ASN A 4 20.247 24.981 24.681 1.00 0.00 N ATOM 44 CA ASN A 4 20.473 25.635 25.975 1.00 0.00 C ATOM 45 C ASN A 4 21.841 25.252 26.589 1.00 0.00 C ATOM 46 O ASN A 4 22.104 24.081 26.868 1.00 0.00 O ATOM 47 CB ASN A 4 19.301 25.289 26.909 1.00 0.00 C ATOM 48 CG ASN A 4 17.950 25.725 26.361 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.297 25.027 25.598 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.498 26.908 26.681 1.00 0.00 N ATOM 0 H ASN A 4 19.479 24.311 24.702 1.00 0.00 H new ATOM 0 HA ASN A 4 20.511 26.715 25.831 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.286 24.213 27.080 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.464 25.763 27.877 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.613 27.237 26.296 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.030 27.503 27.316 1.00 0.00 H new ATOM 57 N LEU A 5 22.698 26.244 26.858 1.00 0.00 N ATOM 58 CA LEU A 5 24.077 26.070 27.346 1.00 0.00 C ATOM 59 C LEU A 5 24.145 25.219 28.620 1.00 0.00 C ATOM 60 O LEU A 5 24.916 24.260 28.701 1.00 0.00 O ATOM 61 CB LEU A 5 24.680 27.473 27.584 1.00 0.00 C ATOM 62 CG LEU A 5 26.051 27.503 28.288 1.00 0.00 C ATOM 63 CD1 LEU A 5 27.131 26.785 27.486 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.501 28.948 28.487 1.00 0.00 C ATOM 0 H LEU A 5 22.445 27.225 26.739 1.00 0.00 H new ATOM 0 HA LEU A 5 24.653 25.529 26.595 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.776 27.975 26.621 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.975 28.055 28.178 1.00 0.00 H new ATOM 0 HG LEU A 5 25.924 26.992 29.242 1.00 0.00 H new ATOM 0 HD11 LEU A 5 28.077 26.834 28.024 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.847 25.742 27.346 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.241 27.265 26.513 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.470 28.962 28.985 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.584 29.440 27.518 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.770 29.475 29.100 1.00 0.00 H new ATOM 76 N ARG A 6 23.289 25.540 29.592 1.00 0.00 N ATOM 77 CA ARG A 6 23.255 24.916 30.920 1.00 0.00 C ATOM 78 C ARG A 6 22.811 23.450 30.914 1.00 0.00 C ATOM 79 O ARG A 6 23.021 22.758 31.907 1.00 0.00 O ATOM 80 CB ARG A 6 22.380 25.791 31.831 1.00 0.00 C ATOM 81 CG ARG A 6 20.882 25.741 31.484 1.00 0.00 C ATOM 82 CD ARG A 6 20.108 26.779 32.297 1.00 0.00 C ATOM 83 NE ARG A 6 19.949 26.356 33.696 1.00 0.00 N ATOM 84 CZ ARG A 6 19.580 27.107 34.711 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.324 28.373 34.593 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.435 26.578 35.884 1.00 0.00 N ATOM 0 H ARG A 6 22.578 26.262 29.475 1.00 0.00 H new ATOM 0 HA ARG A 6 24.274 24.870 31.305 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.515 25.472 32.865 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.724 26.823 31.768 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.743 25.928 30.419 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.489 24.745 31.687 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.631 27.735 32.262 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.127 26.936 31.849 1.00 0.00 H new ATOM 0 HE ARG A 6 20.146 25.376 33.901 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.406 28.827 33.683 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.041 28.914 35.410 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.607 25.582 36.019 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.149 27.158 36.673 1.00 0.00 H new ATOM 100 N ARG A 7 22.205 22.994 29.809 1.00 0.00 N ATOM 101 CA ARG A 7 21.854 21.593 29.507 1.00 0.00 C ATOM 102 C ARG A 7 22.903 20.919 28.613 1.00 0.00 C ATOM 103 O ARG A 7 23.184 19.732 28.792 1.00 0.00 O ATOM 104 CB ARG A 7 20.473 21.571 28.827 1.00 0.00 C ATOM 105 CG ARG A 7 19.311 21.833 29.805 1.00 0.00 C ATOM 106 CD ARG A 7 18.013 22.282 29.111 1.00 0.00 C ATOM 107 NE ARG A 7 17.707 21.489 27.911 1.00 0.00 N ATOM 108 CZ ARG A 7 16.570 20.926 27.561 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.457 21.044 28.224 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.545 20.218 26.478 1.00 0.00 N ATOM 0 H ARG A 7 21.930 23.626 29.057 1.00 0.00 H new ATOM 0 HA ARG A 7 21.826 21.029 30.439 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.452 22.323 28.038 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.326 20.603 28.349 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.114 20.924 30.374 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.614 22.597 30.520 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.184 22.204 29.814 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.098 23.333 28.835 1.00 0.00 H new ATOM 0 HE ARG A 7 18.482 21.357 27.261 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.428 21.603 29.077 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.613 20.578 27.891 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.392 20.108 25.921 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.678 19.770 26.182 1.00 0.00 H new ATOM 124 N CYS A 8 23.503 21.672 27.689 1.00 0.00 N ATOM 125 CA CYS A 8 24.569 21.211 26.792 1.00 0.00 C ATOM 126 C CYS A 8 25.826 20.778 27.569 1.00 0.00 C ATOM 127 O CYS A 8 26.336 19.674 27.358 1.00 0.00 O ATOM 128 CB CYS A 8 24.855 22.341 25.787 1.00 0.00 C ATOM 129 SG CYS A 8 26.355 22.193 24.775 1.00 0.00 S ATOM 0 H CYS A 8 23.254 22.650 27.538 1.00 0.00 H new ATOM 0 HA CYS A 8 24.248 20.319 26.254 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.001 22.419 25.115 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.912 23.278 26.340 1.00 0.00 H new ATOM 134 N GLU A 9 26.282 21.578 28.542 1.00 0.00 N ATOM 135 CA GLU A 9 27.479 21.253 29.336 1.00 0.00 C ATOM 136 C GLU A 9 27.355 19.915 30.096 1.00 0.00 C ATOM 137 O GLU A 9 28.348 19.204 30.259 1.00 0.00 O ATOM 138 CB GLU A 9 27.824 22.418 30.288 1.00 0.00 C ATOM 139 CG GLU A 9 26.873 22.556 31.488 1.00 0.00 C ATOM 140 CD GLU A 9 27.260 23.709 32.419 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.429 23.825 32.841 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.372 24.520 32.780 1.00 0.00 O1- ATOM 0 H GLU A 9 25.839 22.460 28.801 1.00 0.00 H new ATOM 0 HA GLU A 9 28.303 21.119 28.635 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.840 22.281 30.658 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.814 23.350 29.722 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.857 22.713 31.125 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.870 21.624 32.053 1.00 0.00 H new ATOM 149 N LEU A 10 26.143 19.540 30.520 1.00 0.00 N ATOM 150 CA LEU A 10 25.869 18.313 31.278 1.00 0.00 C ATOM 151 C LEU A 10 26.000 17.060 30.402 1.00 0.00 C ATOM 152 O LEU A 10 26.514 16.040 30.857 1.00 0.00 O ATOM 153 CB LEU A 10 24.452 18.379 31.881 1.00 0.00 C ATOM 154 CG LEU A 10 24.116 19.658 32.664 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.680 19.586 33.186 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.048 19.882 33.854 1.00 0.00 C ATOM 0 H LEU A 10 25.305 20.094 30.342 1.00 0.00 H new ATOM 0 HA LEU A 10 26.610 18.242 32.074 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.729 18.270 31.073 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.320 17.524 32.545 1.00 0.00 H new ATOM 0 HG LEU A 10 24.241 20.490 31.971 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.448 20.496 33.740 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.992 19.487 32.346 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.575 18.724 33.844 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.765 20.799 34.370 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.970 19.040 34.541 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.076 19.967 33.500 1.00 0.00 H new ATOM 168 N SER A 11 25.603 17.157 29.132 1.00 0.00 N ATOM 169 CA SER A 11 25.758 16.069 28.157 1.00 0.00 C ATOM 170 C SER A 11 27.234 15.787 27.851 1.00 0.00 C ATOM 171 O SER A 11 27.646 14.628 27.752 1.00 0.00 O ATOM 172 CB SER A 11 25.009 16.446 26.878 1.00 0.00 C ATOM 173 OG SER A 11 24.952 15.343 26.006 1.00 0.00 O ATOM 0 H SER A 11 25.164 17.993 28.747 1.00 0.00 H new ATOM 0 HA SER A 11 25.340 15.156 28.580 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.000 16.778 27.123 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.509 17.281 26.388 1.00 0.00 H new ATOM 0 HG SER A 11 24.469 15.595 25.191 1.00 0.00 H new ATOM 179 N CYS A 12 28.057 16.840 27.809 1.00 0.00 N ATOM 180 CA CYS A 12 29.511 16.729 27.699 1.00 0.00 C ATOM 181 C CYS A 12 30.169 16.224 29.005 1.00 0.00 C ATOM 182 O CYS A 12 31.190 15.532 28.948 1.00 0.00 O ATOM 183 CB CYS A 12 30.062 18.094 27.280 1.00 0.00 C ATOM 184 SG CYS A 12 29.356 18.757 25.748 1.00 0.00 S ATOM 0 H CYS A 12 27.726 17.804 27.851 1.00 0.00 H new ATOM 0 HA CYS A 12 29.755 15.980 26.945 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.882 18.806 28.085 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.143 18.014 27.161 1.00 0.00 H new ATOM 189 N ARG A 13 29.572 16.494 30.178 1.00 0.00 N ATOM 190 CA ARG A 13 30.059 16.021 31.490 1.00 0.00 C ATOM 191 C ARG A 13 30.033 14.500 31.622 1.00 0.00 C ATOM 192 O ARG A 13 30.928 13.939 32.251 1.00 0.00 O ATOM 193 CB ARG A 13 29.237 16.657 32.622 1.00 0.00 C ATOM 194 CG ARG A 13 29.945 16.519 33.980 1.00 0.00 C ATOM 195 CD ARG A 13 29.149 17.218 35.079 1.00 0.00 C ATOM 196 NE ARG A 13 27.847 16.571 35.321 1.00 0.00 N ATOM 197 CZ ARG A 13 26.810 17.122 35.922 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.854 18.294 36.486 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.667 16.514 35.958 1.00 0.00 N ATOM 0 H ARG A 13 28.723 17.056 30.245 1.00 0.00 H new ATOM 0 HA ARG A 13 31.101 16.331 31.567 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.070 17.712 32.403 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.257 16.183 32.672 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.066 15.464 34.227 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.945 16.949 33.919 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.730 17.218 36.001 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.989 18.260 34.803 1.00 0.00 H new ATOM 0 HE ARG A 13 27.738 15.611 34.994 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.720 18.832 36.476 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.022 18.674 36.938 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.562 15.599 35.519 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.872 16.950 36.426 1.00 0.00 H new ATOM 213 N SER A 14 29.076 13.821 30.985 1.00 0.00 N ATOM 214 CA SER A 14 29.054 12.355 30.888 1.00 0.00 C ATOM 215 C SER A 14 30.350 11.810 30.268 1.00 0.00 C ATOM 216 O SER A 14 30.901 10.808 30.727 1.00 0.00 O ATOM 217 CB SER A 14 27.865 11.903 30.031 1.00 0.00 C ATOM 218 OG SER A 14 26.657 12.453 30.521 1.00 0.00 O ATOM 0 H SER A 14 28.289 14.273 30.519 1.00 0.00 H new ATOM 0 HA SER A 14 28.960 11.962 31.900 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.018 12.212 28.997 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.802 10.815 30.033 1.00 0.00 H new ATOM 0 HG SER A 14 25.911 12.155 29.960 1.00 0.00 H new ATOM 224 N LEU A 15 30.871 12.496 29.243 1.00 0.00 N ATOM 225 CA LEU A 15 32.165 12.202 28.617 1.00 0.00 C ATOM 226 C LEU A 15 33.335 12.613 29.530 1.00 0.00 C ATOM 227 O LEU A 15 34.291 11.853 29.698 1.00 0.00 O ATOM 228 CB LEU A 15 32.278 12.922 27.256 1.00 0.00 C ATOM 229 CG LEU A 15 31.017 12.949 26.375 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.294 13.759 25.111 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.552 11.549 25.976 1.00 0.00 C ATOM 0 H LEU A 15 30.393 13.289 28.816 1.00 0.00 H new ATOM 0 HA LEU A 15 32.221 11.125 28.458 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.584 13.952 27.441 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.079 12.449 26.688 1.00 0.00 H new ATOM 0 HG LEU A 15 30.223 13.408 26.964 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.400 13.778 24.488 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.567 14.778 25.385 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.113 13.300 24.557 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.659 11.625 25.355 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.342 11.049 25.416 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.323 10.973 26.872 1.00 0.00 H new ATOM 243 N GLY A 16 33.232 13.808 30.126 1.00 0.00 N ATOM 244 CA GLY A 16 34.194 14.402 31.067 1.00 0.00 C ATOM 245 C GLY A 16 34.592 15.859 30.770 1.00 0.00 C ATOM 246 O GLY A 16 35.482 16.381 31.447 1.00 0.00 O ATOM 0 H GLY A 16 32.434 14.420 29.957 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.771 14.356 32.071 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.096 13.790 31.073 1.00 0.00 H new ATOM 250 N LEU A 17 33.964 16.524 29.788 1.00 0.00 N ATOM 251 CA LEU A 17 34.347 17.859 29.290 1.00 0.00 C ATOM 252 C LEU A 17 33.186 18.874 29.329 1.00 0.00 C ATOM 253 O LEU A 17 32.038 18.520 29.591 1.00 0.00 O ATOM 254 CB LEU A 17 35.031 17.768 27.900 1.00 0.00 C ATOM 255 CG LEU A 17 34.422 16.834 26.834 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.856 17.313 25.445 1.00 0.00 C ATOM 257 CD2 LEU A 17 34.920 15.388 26.938 1.00 0.00 C ATOM 0 H LEU A 17 33.153 16.139 29.304 1.00 0.00 H new ATOM 0 HA LEU A 17 35.089 18.256 29.982 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.061 18.773 27.480 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.064 17.458 28.060 1.00 0.00 H new ATOM 0 HG LEU A 17 33.344 16.861 26.993 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.430 16.658 24.685 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.504 18.332 25.285 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.944 17.290 25.376 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.452 14.785 26.159 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.003 15.366 26.813 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.660 14.983 27.916 1.00 0.00 H new ATOM 269 N LEU A 18 33.490 20.150 29.091 1.00 0.00 N ATOM 270 CA LEU A 18 32.523 21.247 28.968 1.00 0.00 C ATOM 271 C LEU A 18 31.995 21.359 27.527 1.00 0.00 C ATOM 272 O LEU A 18 32.560 20.782 26.597 1.00 0.00 O ATOM 273 CB LEU A 18 33.195 22.548 29.455 1.00 0.00 C ATOM 274 CG LEU A 18 33.382 22.581 30.987 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.488 23.559 31.376 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.097 23.008 31.701 1.00 0.00 C ATOM 0 H LEU A 18 34.454 20.463 28.974 1.00 0.00 H new ATOM 0 HA LEU A 18 31.651 21.052 29.592 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.166 22.654 28.972 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.591 23.402 29.148 1.00 0.00 H new ATOM 0 HG LEU A 18 33.648 21.569 31.293 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.603 23.566 32.460 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.426 23.250 30.914 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.226 24.560 31.032 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.266 23.020 32.778 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.810 24.005 31.368 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.299 22.303 31.467 1.00 0.00 H new ATOM 288 N GLY A 19 30.916 22.121 27.324 1.00 0.00 N ATOM 289 CA GLY A 19 30.295 22.312 26.006 1.00 0.00 C ATOM 290 C GLY A 19 29.375 23.531 25.914 1.00 0.00 C ATOM 291 O GLY A 19 28.773 23.936 26.908 1.00 0.00 O ATOM 0 H GLY A 19 30.444 22.627 28.074 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.081 22.408 25.257 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.722 21.419 25.754 1.00 0.00 H new ATOM 295 N LYS A 20 29.313 24.133 24.718 1.00 0.00 N ATOM 296 CA LYS A 20 28.573 25.375 24.410 1.00 0.00 C ATOM 297 C LYS A 20 27.900 25.284 23.040 1.00 0.00 C ATOM 298 O LYS A 20 28.320 24.477 22.208 1.00 0.00 O ATOM 299 CB LYS A 20 29.473 26.630 24.423 1.00 0.00 C ATOM 300 CG LYS A 20 30.426 26.865 25.604 1.00 0.00 C ATOM 301 CD LYS A 20 31.696 25.996 25.570 1.00 0.00 C ATOM 302 CE LYS A 20 32.831 26.597 26.410 1.00 0.00 C ATOM 303 NZ LYS A 20 32.428 26.854 27.812 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.795 23.756 23.902 1.00 0.00 H new ATOM 0 HA LYS A 20 27.827 25.476 25.198 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.077 26.608 23.516 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.821 27.500 24.351 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.718 27.915 25.618 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.890 26.670 26.533 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.461 24.998 25.940 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.030 25.883 24.539 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.684 25.919 26.400 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.161 27.530 25.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.259 27.147 28.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.714 27.609 27.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.028 25.986 28.223 1.00 0.00 H new ATOM 317 N CYS A 21 26.887 26.111 22.795 1.00 0.00 N ATOM 318 CA CYS A 21 26.157 26.117 21.532 1.00 0.00 C ATOM 319 C CYS A 21 26.874 26.862 20.392 1.00 0.00 C ATOM 320 O CYS A 21 27.315 28.000 20.562 1.00 0.00 O ATOM 321 CB CYS A 21 24.787 26.755 21.751 1.00 0.00 C ATOM 322 SG CYS A 21 23.708 26.471 20.340 1.00 0.00 S ATOM 0 H CYS A 21 26.549 26.798 23.469 1.00 0.00 H new ATOM 0 HA CYS A 21 26.077 25.076 21.221 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.330 26.343 22.651 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.903 27.826 21.914 1.00 0.00 H new ATOM 327 N ILE A 22 26.895 26.271 19.195 1.00 0.00 N ATOM 328 CA ILE A 22 27.294 26.949 17.956 1.00 0.00 C ATOM 329 C ILE A 22 26.418 26.451 16.797 1.00 0.00 C ATOM 330 O ILE A 22 26.166 25.252 16.664 1.00 0.00 O ATOM 331 CB ILE A 22 28.816 26.825 17.706 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.220 27.755 16.542 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.261 25.374 17.454 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.732 27.851 16.311 1.00 0.00 C ATOM 0 H ILE A 22 26.632 25.295 19.056 1.00 0.00 H new ATOM 0 HA ILE A 22 27.119 28.021 18.045 1.00 0.00 H new ATOM 0 HB ILE A 22 29.335 27.137 18.612 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.746 27.400 15.627 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.829 28.754 16.737 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.337 25.348 17.285 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.015 24.762 18.322 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.746 24.983 16.576 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.931 28.523 15.476 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.214 28.236 17.210 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.129 26.862 16.082 1.00 0.00 H new ATOM 346 N GLY A 23 25.876 27.370 15.995 1.00 0.00 N ATOM 347 CA GLY A 23 24.983 27.041 14.878 1.00 0.00 C ATOM 348 C GLY A 23 23.721 26.287 15.305 1.00 0.00 C ATOM 349 O GLY A 23 23.314 25.357 14.609 1.00 0.00 O ATOM 0 H GLY A 23 26.044 28.370 16.102 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.693 27.962 14.372 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.529 26.438 14.153 1.00 0.00 H new ATOM 353 N GLU A 24 23.153 26.631 16.468 1.00 0.00 N ATOM 354 CA GLU A 24 22.001 25.963 17.098 1.00 0.00 C ATOM 355 C GLU A 24 22.182 24.453 17.389 1.00 0.00 C ATOM 356 O GLU A 24 21.198 23.720 17.509 1.00 0.00 O ATOM 357 CB GLU A 24 20.690 26.308 16.358 1.00 0.00 C ATOM 358 CG GLU A 24 20.445 27.817 16.150 1.00 0.00 C ATOM 359 CD GLU A 24 20.538 28.675 17.422 1.00 0.00 C ATOM 360 OE1 GLU A 24 20.292 28.172 18.543 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.895 29.877 17.303 1.00 0.00 O1- ATOM 0 H GLU A 24 23.497 27.416 17.021 1.00 0.00 H new ATOM 0 HA GLU A 24 21.931 26.380 18.103 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.698 25.818 15.385 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.852 25.892 16.918 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.169 28.190 15.425 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.456 27.952 15.711 1.00 0.00 H new ATOM 368 N GLU A 25 23.428 23.990 17.554 1.00 0.00 N ATOM 369 CA GLU A 25 23.781 22.640 18.022 1.00 0.00 C ATOM 370 C GLU A 25 24.904 22.672 19.082 1.00 0.00 C ATOM 371 O GLU A 25 25.888 23.406 18.961 1.00 0.00 O ATOM 372 CB GLU A 25 24.182 21.756 16.826 1.00 0.00 C ATOM 373 CG GLU A 25 23.006 21.032 16.151 1.00 0.00 C ATOM 374 CD GLU A 25 22.379 19.926 17.012 1.00 0.00 C ATOM 375 OE1 GLU A 25 22.971 19.525 18.045 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.279 19.445 16.654 1.00 0.00 O1- ATOM 0 H GLU A 25 24.248 24.564 17.359 1.00 0.00 H new ATOM 0 HA GLU A 25 22.901 22.212 18.502 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.686 22.376 16.084 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.904 21.013 17.164 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.238 21.763 15.900 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.350 20.597 15.213 1.00 0.00 H new ATOM 383 N CYS A 26 24.764 21.861 20.134 1.00 0.00 N ATOM 384 CA CYS A 26 25.731 21.745 21.230 1.00 0.00 C ATOM 385 C CYS A 26 27.074 21.149 20.756 1.00 0.00 C ATOM 386 O CYS A 26 27.088 20.185 19.980 1.00 0.00 O ATOM 387 CB CYS A 26 25.083 20.893 22.331 1.00 0.00 C ATOM 388 SG CYS A 26 26.132 20.457 23.743 1.00 0.00 S ATOM 0 H CYS A 26 23.955 21.251 20.250 1.00 0.00 H new ATOM 0 HA CYS A 26 25.974 22.734 21.618 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.211 21.428 22.707 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.720 19.970 21.878 1.00 0.00 H new ATOM 393 N GLU A 27 28.200 21.687 21.242 1.00 0.00 N ATOM 394 CA GLU A 27 29.561 21.295 20.850 1.00 0.00 C ATOM 395 C GLU A 27 30.471 21.238 22.092 1.00 0.00 C ATOM 396 O GLU A 27 30.749 22.268 22.720 1.00 0.00 O ATOM 397 CB GLU A 27 30.047 22.291 19.774 1.00 0.00 C ATOM 398 CG GLU A 27 31.534 22.247 19.377 1.00 0.00 C ATOM 399 CD GLU A 27 31.894 21.066 18.467 1.00 0.00 C ATOM 400 OE1 GLU A 27 31.447 19.926 18.743 1.00 0.00 O ATOM 401 OE2 GLU A 27 32.608 21.273 17.451 1.00 0.00 O1- ATOM 0 H GLU A 27 28.189 22.430 21.941 1.00 0.00 H new ATOM 0 HA GLU A 27 29.585 20.294 20.419 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.455 22.127 18.874 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.823 23.299 20.124 1.00 0.00 H new ATOM 0 HG2 GLU A 27 31.794 23.177 18.871 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.141 22.196 20.281 1.00 0.00 H new ATOM 408 N CYS A 28 30.926 20.035 22.460 1.00 0.00 N ATOM 409 CA CYS A 28 31.861 19.816 23.569 1.00 0.00 C ATOM 410 C CYS A 28 33.286 20.231 23.169 1.00 0.00 C ATOM 411 O CYS A 28 33.708 20.012 22.028 1.00 0.00 O ATOM 412 CB CYS A 28 31.820 18.355 24.040 1.00 0.00 C ATOM 413 SG CYS A 28 30.178 17.626 24.268 1.00 0.00 S ATOM 0 H CYS A 28 30.651 19.173 21.989 1.00 0.00 H new ATOM 0 HA CYS A 28 31.551 20.443 24.405 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.366 17.748 23.317 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.358 18.286 24.985 1.00 0.00 H new ATOM 418 N VAL A 29 34.041 20.802 24.111 1.00 0.00 N ATOM 419 CA VAL A 29 35.384 21.363 23.889 1.00 0.00 C ATOM 420 C VAL A 29 36.361 20.929 24.996 1.00 0.00 C ATOM 421 O VAL A 29 35.976 20.881 26.166 1.00 0.00 O ATOM 422 CB VAL A 29 35.347 22.901 23.753 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.621 23.330 22.474 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.693 23.613 24.947 1.00 0.00 C ATOM 0 H VAL A 29 33.729 20.891 25.078 1.00 0.00 H new ATOM 0 HA VAL A 29 35.748 20.961 22.944 1.00 0.00 H new ATOM 0 HB VAL A 29 36.394 23.203 23.717 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.612 24.418 22.408 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.137 22.918 21.607 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.596 22.960 22.496 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.704 24.690 24.779 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.663 23.273 25.054 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.247 23.382 25.857 1.00 0.00 H new ATOM 434 N PRO A 30 37.631 20.614 24.670 1.00 0.00 N ATOM 435 CA PRO A 30 38.581 20.027 25.623 1.00 0.00 C ATOM 436 C PRO A 30 39.091 21.008 26.696 1.00 0.00 C ATOM 437 O PRO A 30 39.697 20.560 27.673 1.00 0.00 O ATOM 438 CB PRO A 30 39.737 19.520 24.752 1.00 0.00 C ATOM 439 CG PRO A 30 39.737 20.484 23.565 1.00 0.00 C ATOM 440 CD PRO A 30 38.247 20.741 23.354 1.00 0.00 C ATOM 0 HA PRO A 30 38.094 19.242 26.202 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.685 19.544 25.289 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.578 18.490 24.433 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.281 21.402 23.787 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.202 20.043 22.683 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.077 21.734 22.937 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.822 20.023 22.652 1.00 0.00 H new ATOM 448 N TYR A 31 38.861 22.318 26.508 1.00 0.00 N ATOM 449 CA TYR A 31 39.426 23.447 27.267 1.00 0.00 C ATOM 450 C TYR A 31 39.346 23.298 28.790 1.00 0.00 C ATOM 451 O TYR A 31 40.356 23.600 29.469 1.00 0.00 O ATOM 452 CB TYR A 31 38.717 24.747 26.839 1.00 0.00 C ATOM 453 CG TYR A 31 38.562 25.030 25.352 1.00 0.00 C ATOM 454 CD1 TYR A 31 37.427 25.740 24.910 1.00 0.00 C ATOM 455 CD2 TYR A 31 39.542 24.641 24.416 1.00 0.00 C ATOM 456 CE1 TYR A 31 37.253 26.033 23.542 1.00 0.00 C ATOM 457 CE2 TYR A 31 39.367 24.929 23.047 1.00 0.00 C ATOM 458 CZ TYR A 31 38.222 25.623 22.602 1.00 0.00 C ATOM 459 OH TYR A 31 38.061 25.896 21.281 1.00 0.00 O ATOM 460 OXT TYR A 31 38.260 22.955 29.317 1.00 0.00 O1- ATOM 0 H TYR A 31 38.232 22.639 25.771 1.00 0.00 H new ATOM 0 HA TYR A 31 40.489 23.471 27.028 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.721 24.743 27.282 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.260 25.582 27.281 1.00 0.00 H new ATOM 0 HD1 TYR A 31 36.685 26.062 25.625 1.00 0.00 H new ATOM 0 HD2 TYR A 31 40.429 24.121 24.748 1.00 0.00 H new ATOM 0 HE1 TYR A 31 36.377 26.572 23.213 1.00 0.00 H new ATOM 0 HE2 TYR A 31 40.115 24.616 22.334 1.00 0.00 H new ATOM 0 HH TYR A 31 38.824 25.542 20.778 1.00 0.00 H new TER 470 TYR A 31