USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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+ 135:sc= 0.0177 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0179 K(o=-0.018,f=-1.2) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= 0.989 (180deg=0.864) USER MOD Single : A 31 TYR OH : rot 4:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.074 24.853 25.563 1.00 0.00 N ATOM 2 CA ALA A 1 10.841 23.848 26.321 1.00 0.00 C ATOM 3 C ALA A 1 11.047 22.590 25.476 1.00 0.00 C ATOM 4 O ALA A 1 10.118 22.164 24.795 1.00 0.00 O ATOM 5 CB ALA A 1 10.157 23.522 27.652 1.00 0.00 C ATOM 0 H1 ALA A 1 9.336 25.259 26.173 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.713 25.608 25.243 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.631 24.401 24.738 1.00 0.00 H new ATOM 0 HA ALA A 1 11.821 24.264 26.554 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.744 22.778 28.190 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.080 24.428 28.253 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.159 23.128 27.461 1.00 0.00 H new ATOM 13 N PHE A 2 12.247 21.997 25.526 1.00 0.00 N ATOM 14 CA PHE A 2 12.721 20.916 24.643 1.00 0.00 C ATOM 15 C PHE A 2 12.620 21.267 23.143 1.00 0.00 C ATOM 16 O PHE A 2 11.557 21.177 22.522 1.00 0.00 O ATOM 17 CB PHE A 2 12.051 19.581 25.016 1.00 0.00 C ATOM 18 CG PHE A 2 12.623 18.374 24.293 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.729 17.686 24.827 1.00 0.00 C ATOM 20 CD2 PHE A 2 12.050 17.934 23.085 1.00 0.00 C ATOM 21 CE1 PHE A 2 14.258 16.567 24.157 1.00 0.00 C ATOM 22 CE2 PHE A 2 12.576 16.813 22.417 1.00 0.00 C ATOM 23 CZ PHE A 2 13.683 16.131 22.952 1.00 0.00 C ATOM 0 H PHE A 2 12.949 22.269 26.215 1.00 0.00 H new ATOM 0 HA PHE A 2 13.791 20.794 24.813 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.148 19.426 26.091 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.985 19.649 24.799 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.173 18.018 25.754 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.203 18.459 22.669 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.107 16.043 24.570 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.129 16.476 21.493 1.00 0.00 H new ATOM 0 HZ PHE A 2 14.090 15.273 22.437 1.00 0.00 H new ATOM 33 N CYS A 3 13.748 21.689 22.560 1.00 0.00 N ATOM 34 CA CYS A 3 13.794 22.224 21.197 1.00 0.00 C ATOM 35 C CYS A 3 13.506 21.175 20.109 1.00 0.00 C ATOM 36 O CYS A 3 13.453 19.968 20.364 1.00 0.00 O ATOM 37 CB CYS A 3 15.101 22.995 20.946 1.00 0.00 C ATOM 38 SG CYS A 3 15.724 23.993 22.321 1.00 0.00 S ATOM 0 H CYS A 3 14.657 21.668 23.023 1.00 0.00 H new ATOM 0 HA CYS A 3 12.972 22.935 21.119 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.873 22.277 20.668 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.951 23.651 20.088 1.00 0.00 H new ATOM 43 N ASN A 4 13.408 21.623 18.854 1.00 0.00 N ATOM 44 CA ASN A 4 13.353 20.759 17.666 1.00 0.00 C ATOM 45 C ASN A 4 14.763 20.202 17.336 1.00 0.00 C ATOM 46 O ASN A 4 15.263 20.263 16.210 1.00 0.00 O ATOM 47 CB ASN A 4 12.637 21.508 16.521 1.00 0.00 C ATOM 48 CG ASN A 4 11.168 21.805 16.810 1.00 0.00 C ATOM 49 OD1 ASN A 4 10.659 21.607 17.907 1.00 0.00 O ATOM 50 ND2 ASN A 4 10.431 22.327 15.860 1.00 0.00 N ATOM 0 H ASN A 4 13.364 22.617 18.628 1.00 0.00 H new ATOM 0 HA ASN A 4 12.751 19.869 17.848 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.158 22.446 16.330 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.707 20.914 15.610 1.00 0.00 H new ATOM 0 HD21 ASN A 4 9.455 22.560 16.042 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.834 22.501 14.939 1.00 0.00 H new ATOM 57 N LEU A 5 15.430 19.691 18.375 1.00 0.00 N ATOM 58 CA LEU A 5 16.814 19.229 18.450 1.00 0.00 C ATOM 59 C LEU A 5 17.108 18.138 17.420 1.00 0.00 C ATOM 60 O LEU A 5 18.137 18.204 16.758 1.00 0.00 O ATOM 61 CB LEU A 5 17.086 18.718 19.879 1.00 0.00 C ATOM 62 CG LEU A 5 16.885 19.770 20.990 1.00 0.00 C ATOM 63 CD1 LEU A 5 16.939 19.089 22.357 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.983 20.834 20.961 1.00 0.00 C ATOM 0 H LEU A 5 14.963 19.581 19.275 1.00 0.00 H new ATOM 0 HA LEU A 5 17.476 20.063 18.219 1.00 0.00 H new ATOM 0 HB2 LEU A 5 16.431 17.870 20.078 1.00 0.00 H new ATOM 0 HB3 LEU A 5 18.110 18.348 19.929 1.00 0.00 H new ATOM 0 HG LEU A 5 15.918 20.242 20.820 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.797 19.834 23.140 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.150 18.339 22.421 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.908 18.608 22.486 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.809 21.558 21.757 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.953 20.360 21.108 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.970 21.344 19.998 1.00 0.00 H new ATOM 76 N ARG A 6 16.175 17.209 17.173 1.00 0.00 N ATOM 77 CA ARG A 6 16.306 16.193 16.109 1.00 0.00 C ATOM 78 C ARG A 6 16.447 16.769 14.688 1.00 0.00 C ATOM 79 O ARG A 6 16.838 16.028 13.784 1.00 0.00 O ATOM 80 CB ARG A 6 15.153 15.177 16.205 1.00 0.00 C ATOM 81 CG ARG A 6 15.133 14.335 17.496 1.00 0.00 C ATOM 82 CD ARG A 6 16.399 13.486 17.718 1.00 0.00 C ATOM 83 NE ARG A 6 17.456 14.196 18.469 1.00 0.00 N ATOM 84 CZ ARG A 6 17.558 14.324 19.779 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.678 13.883 20.627 1.00 0.00 N ATOM 86 NH2 ARG A 6 18.595 14.908 20.293 1.00 0.00 N ATOM 0 H ARG A 6 15.306 17.137 17.703 1.00 0.00 H new ATOM 0 HA ARG A 6 17.253 15.683 16.287 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.208 15.714 16.125 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.210 14.503 15.350 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.002 15.001 18.349 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.266 13.675 17.472 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.129 12.577 18.256 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.795 13.178 16.751 1.00 0.00 H new ATOM 0 HE ARG A 6 18.189 14.636 17.913 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.843 13.402 20.292 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.822 14.017 21.628 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.331 15.268 19.685 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.675 15.008 21.305 1.00 0.00 H new ATOM 100 N ARG A 7 16.212 18.074 14.490 1.00 0.00 N ATOM 101 CA ARG A 7 16.558 18.841 13.273 1.00 0.00 C ATOM 102 C ARG A 7 17.711 19.831 13.501 1.00 0.00 C ATOM 103 O ARG A 7 18.576 19.990 12.638 1.00 0.00 O ATOM 104 CB ARG A 7 15.322 19.581 12.733 1.00 0.00 C ATOM 105 CG ARG A 7 14.075 18.692 12.610 1.00 0.00 C ATOM 106 CD ARG A 7 12.983 19.383 11.792 1.00 0.00 C ATOM 107 NE ARG A 7 13.306 19.353 10.358 1.00 0.00 N ATOM 108 CZ ARG A 7 12.528 19.694 9.355 1.00 0.00 C ATOM 109 NH1 ARG A 7 11.398 20.314 9.498 1.00 0.00 N ATOM 110 NH2 ARG A 7 12.896 19.392 8.154 1.00 0.00 N ATOM 0 H ARG A 7 15.758 18.652 15.198 1.00 0.00 H new ATOM 0 HA ARG A 7 16.900 18.117 12.533 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.096 20.420 13.391 1.00 0.00 H new ATOM 0 HB3 ARG A 7 15.558 19.998 11.754 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.344 17.747 12.138 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.694 18.455 13.604 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.026 18.890 11.964 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.873 20.416 12.123 1.00 0.00 H new ATOM 0 HE ARG A 7 14.242 19.030 10.113 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.068 20.564 10.430 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.839 20.551 8.678 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.775 18.898 7.999 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.307 19.647 7.361 1.00 0.00 H new ATOM 124 N CYS A 8 17.759 20.493 14.659 1.00 0.00 N ATOM 125 CA CYS A 8 18.776 21.485 14.984 1.00 0.00 C ATOM 126 C CYS A 8 20.184 20.890 15.210 1.00 0.00 C ATOM 127 O CYS A 8 21.176 21.528 14.856 1.00 0.00 O ATOM 128 CB CYS A 8 18.277 22.275 16.190 1.00 0.00 C ATOM 129 SG CYS A 8 16.747 23.207 15.924 1.00 0.00 S ATOM 0 H CYS A 8 17.080 20.350 15.406 1.00 0.00 H new ATOM 0 HA CYS A 8 18.913 22.143 14.126 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.123 21.583 17.018 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.058 22.970 16.497 1.00 0.00 H new ATOM 134 N GLU A 9 20.302 19.643 15.679 1.00 0.00 N ATOM 135 CA GLU A 9 21.565 18.874 15.664 1.00 0.00 C ATOM 136 C GLU A 9 22.169 18.713 14.252 1.00 0.00 C ATOM 137 O GLU A 9 23.391 18.655 14.107 1.00 0.00 O ATOM 138 CB GLU A 9 21.334 17.466 16.244 1.00 0.00 C ATOM 139 CG GLU A 9 21.141 17.456 17.766 1.00 0.00 C ATOM 140 CD GLU A 9 20.959 16.034 18.322 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.108 15.248 17.835 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.644 15.677 19.310 1.00 0.00 O ATOM 0 H GLU A 9 19.520 19.129 16.085 1.00 0.00 H new ATOM 0 HA GLU A 9 22.268 19.446 16.269 1.00 0.00 H new ATOM 0 HB2 GLU A 9 20.456 17.026 15.771 1.00 0.00 H new ATOM 0 HB3 GLU A 9 22.184 16.833 15.989 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.003 17.922 18.242 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.270 18.059 18.024 1.00 0.00 H new ATOM 149 N LEU A 10 21.352 18.709 13.189 1.00 0.00 N ATOM 150 CA LEU A 10 21.819 18.478 11.809 1.00 0.00 C ATOM 151 C LEU A 10 22.549 19.695 11.226 1.00 0.00 C ATOM 152 O LEU A 10 23.270 19.578 10.236 1.00 0.00 O ATOM 153 CB LEU A 10 20.649 18.047 10.906 1.00 0.00 C ATOM 154 CG LEU A 10 19.873 16.811 11.398 1.00 0.00 C ATOM 155 CD1 LEU A 10 18.755 16.482 10.410 1.00 0.00 C ATOM 156 CD2 LEU A 10 20.785 15.591 11.545 1.00 0.00 C ATOM 0 H LEU A 10 20.347 18.866 13.259 1.00 0.00 H new ATOM 0 HA LEU A 10 22.546 17.667 11.847 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.954 18.881 10.813 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.036 17.842 9.908 1.00 0.00 H new ATOM 0 HG LEU A 10 19.458 17.048 12.378 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.207 15.607 10.759 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.075 17.330 10.335 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.185 16.273 9.430 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.200 14.740 11.894 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.232 15.353 10.580 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.573 15.810 12.266 1.00 0.00 H new ATOM 168 N SER A 11 22.437 20.848 11.887 1.00 0.00 N ATOM 169 CA SER A 11 23.269 22.029 11.644 1.00 0.00 C ATOM 170 C SER A 11 24.690 21.880 12.218 1.00 0.00 C ATOM 171 O SER A 11 25.577 22.638 11.829 1.00 0.00 O ATOM 172 CB SER A 11 22.590 23.238 12.288 1.00 0.00 C ATOM 173 OG SER A 11 21.285 23.415 11.770 1.00 0.00 O ATOM 0 H SER A 11 21.748 20.991 12.625 1.00 0.00 H new ATOM 0 HA SER A 11 23.369 22.155 10.566 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.542 23.101 13.368 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.183 24.134 12.106 1.00 0.00 H new ATOM 0 HG SER A 11 20.867 24.192 12.196 1.00 0.00 H new ATOM 179 N CYS A 12 24.905 20.918 13.125 1.00 0.00 N ATOM 180 CA CYS A 12 26.040 20.859 14.055 1.00 0.00 C ATOM 181 C CYS A 12 26.852 19.541 13.980 1.00 0.00 C ATOM 182 O CYS A 12 27.986 19.472 14.468 1.00 0.00 O ATOM 183 CB CYS A 12 25.460 21.057 15.471 1.00 0.00 C ATOM 184 SG CYS A 12 24.258 22.411 15.682 1.00 0.00 S ATOM 0 H CYS A 12 24.268 20.129 13.235 1.00 0.00 H new ATOM 0 HA CYS A 12 26.754 21.638 13.785 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.981 20.126 15.776 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.289 21.228 16.157 1.00 0.00 H new ATOM 189 N ARG A 13 26.275 18.491 13.375 1.00 0.00 N ATOM 190 CA ARG A 13 26.749 17.091 13.373 1.00 0.00 C ATOM 191 C ARG A 13 28.164 16.893 12.809 1.00 0.00 C ATOM 192 O ARG A 13 28.927 16.075 13.328 1.00 0.00 O ATOM 193 CB ARG A 13 25.704 16.264 12.595 1.00 0.00 C ATOM 194 CG ARG A 13 25.768 14.757 12.886 1.00 0.00 C ATOM 195 CD ARG A 13 24.661 14.014 12.119 1.00 0.00 C ATOM 196 NE ARG A 13 24.523 12.628 12.603 1.00 0.00 N ATOM 197 CZ ARG A 13 24.700 11.503 11.932 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.880 11.459 10.641 1.00 0.00 N ATOM 199 NH2 ARG A 13 24.690 10.367 12.566 1.00 0.00 N ATOM 0 H ARG A 13 25.413 18.599 12.841 1.00 0.00 H new ATOM 0 HA ARG A 13 26.840 16.756 14.406 1.00 0.00 H new ATOM 0 HB2 ARG A 13 24.707 16.631 12.841 1.00 0.00 H new ATOM 0 HB3 ARG A 13 25.848 16.425 11.527 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.744 14.366 12.598 1.00 0.00 H new ATOM 0 HG3 ARG A 13 25.658 14.582 13.956 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.714 14.541 12.238 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.891 14.010 11.054 1.00 0.00 H new ATOM 0 HE ARG A 13 24.257 12.524 13.582 1.00 0.00 H new ATOM 0 HH11 ARG A 13 24.889 12.322 10.098 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.012 10.561 10.175 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.546 10.348 13.576 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.826 9.496 12.053 1.00 0.00 H new ATOM 213 N SER A 14 28.549 17.663 11.791 1.00 0.00 N ATOM 214 CA SER A 14 29.881 17.593 11.165 1.00 0.00 C ATOM 215 C SER A 14 31.032 17.945 12.118 1.00 0.00 C ATOM 216 O SER A 14 32.100 17.346 12.014 1.00 0.00 O ATOM 217 CB SER A 14 29.947 18.512 9.942 1.00 0.00 C ATOM 218 OG SER A 14 29.606 19.841 10.296 1.00 0.00 O ATOM 0 H SER A 14 27.941 18.364 11.368 1.00 0.00 H new ATOM 0 HA SER A 14 30.013 16.552 10.872 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.951 18.489 9.518 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.267 18.150 9.171 1.00 0.00 H new ATOM 0 HG SER A 14 29.655 20.414 9.502 1.00 0.00 H new ATOM 224 N LEU A 15 30.824 18.868 13.067 1.00 0.00 N ATOM 225 CA LEU A 15 31.842 19.316 14.034 1.00 0.00 C ATOM 226 C LEU A 15 31.584 18.830 15.474 1.00 0.00 C ATOM 227 O LEU A 15 32.344 19.159 16.386 1.00 0.00 O ATOM 228 CB LEU A 15 31.982 20.849 13.979 1.00 0.00 C ATOM 229 CG LEU A 15 32.286 21.482 12.614 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.527 22.982 12.783 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.509 20.868 11.930 1.00 0.00 C ATOM 0 H LEU A 15 29.925 19.335 13.188 1.00 0.00 H new ATOM 0 HA LEU A 15 32.784 18.855 13.737 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.056 21.285 14.354 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.774 21.140 14.669 1.00 0.00 H new ATOM 0 HG LEU A 15 31.419 21.290 11.982 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.742 23.428 11.812 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.637 23.448 13.207 1.00 0.00 H new ATOM 0 HD13 LEU A 15 33.373 23.142 13.451 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.673 21.357 10.970 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.387 21.006 12.562 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.340 19.803 11.771 1.00 0.00 H new ATOM 243 N GLY A 16 30.511 18.061 15.694 1.00 0.00 N ATOM 244 CA GLY A 16 30.168 17.486 17.001 1.00 0.00 C ATOM 245 C GLY A 16 29.702 18.514 18.040 1.00 0.00 C ATOM 246 O GLY A 16 29.805 18.245 19.242 1.00 0.00 O ATOM 0 H GLY A 16 29.847 17.817 14.959 1.00 0.00 H new ATOM 0 HA2 GLY A 16 29.382 16.744 16.863 1.00 0.00 H new ATOM 0 HA3 GLY A 16 31.038 16.959 17.393 1.00 0.00 H new ATOM 250 N LEU A 17 29.213 19.677 17.594 1.00 0.00 N ATOM 251 CA LEU A 17 28.675 20.738 18.459 1.00 0.00 C ATOM 252 C LEU A 17 27.273 20.353 18.968 1.00 0.00 C ATOM 253 O LEU A 17 26.619 19.481 18.388 1.00 0.00 O ATOM 254 CB LEU A 17 28.626 22.111 17.741 1.00 0.00 C ATOM 255 CG LEU A 17 29.622 22.385 16.599 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.345 23.750 15.969 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.080 22.365 17.050 1.00 0.00 C ATOM 0 H LEU A 17 29.179 19.913 16.602 1.00 0.00 H new ATOM 0 HA LEU A 17 29.353 20.839 19.307 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.620 22.238 17.340 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.768 22.884 18.496 1.00 0.00 H new ATOM 0 HG LEU A 17 29.476 21.578 15.881 1.00 0.00 H new ATOM 0 HD11 LEU A 17 30.057 23.930 15.163 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.331 23.767 15.568 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.449 24.528 16.726 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.728 22.565 16.196 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.236 23.130 17.811 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.319 21.386 17.465 1.00 0.00 H new ATOM 269 N LEU A 18 26.769 21.038 19.996 1.00 0.00 N ATOM 270 CA LEU A 18 25.360 20.918 20.393 1.00 0.00 C ATOM 271 C LEU A 18 24.490 21.834 19.532 1.00 0.00 C ATOM 272 O LEU A 18 24.945 22.888 19.106 1.00 0.00 O ATOM 273 CB LEU A 18 25.182 21.235 21.882 1.00 0.00 C ATOM 274 CG LEU A 18 25.825 20.212 22.825 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.645 20.688 24.265 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.225 18.809 22.716 1.00 0.00 C ATOM 0 H LEU A 18 27.313 21.682 20.570 1.00 0.00 H new ATOM 0 HA LEU A 18 25.042 19.888 20.233 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.608 22.218 22.086 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.117 21.297 22.104 1.00 0.00 H new ATOM 0 HG LEU A 18 26.874 20.142 22.536 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.099 19.968 24.946 1.00 0.00 H new ATOM 0 HD12 LEU A 18 26.126 21.658 24.390 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.582 20.778 24.488 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.731 18.142 23.413 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.163 18.848 22.957 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.353 18.437 21.700 1.00 0.00 H new ATOM 288 N GLY A 19 23.239 21.448 19.311 1.00 0.00 N ATOM 289 CA GLY A 19 22.250 22.114 18.445 1.00 0.00 C ATOM 290 C GLY A 19 21.063 22.731 19.189 1.00 0.00 C ATOM 291 O GLY A 19 19.921 22.573 18.763 1.00 0.00 O ATOM 0 H GLY A 19 22.856 20.613 19.754 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.753 22.897 17.877 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.873 21.390 17.723 1.00 0.00 H new ATOM 295 N LYS A 20 21.311 23.384 20.329 1.00 0.00 N ATOM 296 CA LYS A 20 20.273 23.882 21.251 1.00 0.00 C ATOM 297 C LYS A 20 19.620 25.196 20.805 1.00 0.00 C ATOM 298 O LYS A 20 20.239 26.024 20.138 1.00 0.00 O ATOM 299 CB LYS A 20 20.877 24.028 22.655 1.00 0.00 C ATOM 300 CG LYS A 20 21.136 22.678 23.332 1.00 0.00 C ATOM 301 CD LYS A 20 21.732 22.893 24.728 1.00 0.00 C ATOM 302 CE LYS A 20 21.798 21.560 25.471 1.00 0.00 C ATOM 303 NZ LYS A 20 22.302 21.744 26.848 1.00 0.00 N ATOM 0 H LYS A 20 22.258 23.588 20.648 1.00 0.00 H new ATOM 0 HA LYS A 20 19.469 23.146 21.253 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.814 24.581 22.587 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.203 24.618 23.276 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.205 22.116 23.408 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.818 22.083 22.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.730 23.324 24.645 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.123 23.603 25.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.807 21.107 25.500 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.448 20.871 24.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 22.337 20.823 27.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.257 22.155 26.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 21.667 22.383 27.367 1.00 0.00 H new ATOM 317 N CYS A 21 18.387 25.426 21.262 1.00 0.00 N ATOM 318 CA CYS A 21 17.721 26.732 21.233 1.00 0.00 C ATOM 319 C CYS A 21 17.858 27.432 22.594 1.00 0.00 C ATOM 320 O CYS A 21 17.569 26.834 23.634 1.00 0.00 O ATOM 321 CB CYS A 21 16.258 26.588 20.769 1.00 0.00 C ATOM 322 SG CYS A 21 15.052 25.872 21.928 1.00 0.00 S ATOM 0 H CYS A 21 17.809 24.692 21.672 1.00 0.00 H new ATOM 0 HA CYS A 21 18.213 27.372 20.501 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.900 27.578 20.486 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.254 25.978 19.866 1.00 0.00 H new ATOM 327 N ILE A 22 18.300 28.694 22.597 1.00 0.00 N ATOM 328 CA ILE A 22 18.679 29.431 23.820 1.00 0.00 C ATOM 329 C ILE A 22 17.724 30.621 24.049 1.00 0.00 C ATOM 330 O ILE A 22 18.142 31.771 24.210 1.00 0.00 O ATOM 331 CB ILE A 22 20.200 29.773 23.845 1.00 0.00 C ATOM 332 CG1 ILE A 22 21.138 28.641 23.352 1.00 0.00 C ATOM 333 CG2 ILE A 22 20.651 30.206 25.254 1.00 0.00 C ATOM 334 CD1 ILE A 22 21.166 27.366 24.206 1.00 0.00 C ATOM 0 H ILE A 22 18.408 29.243 21.744 1.00 0.00 H new ATOM 0 HA ILE A 22 18.548 28.787 24.689 1.00 0.00 H new ATOM 0 HB ILE A 22 20.296 30.593 23.133 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.843 28.368 22.339 1.00 0.00 H new ATOM 0 HG13 ILE A 22 22.152 29.037 23.294 1.00 0.00 H new ATOM 0 HG21 ILE A 22 21.716 30.438 25.240 1.00 0.00 H new ATOM 0 HG22 ILE A 22 20.091 31.090 25.560 1.00 0.00 H new ATOM 0 HG23 ILE A 22 20.465 29.397 25.960 1.00 0.00 H new ATOM 0 HD11 ILE A 22 21.856 26.647 23.764 1.00 0.00 H new ATOM 0 HD12 ILE A 22 21.495 27.611 25.216 1.00 0.00 H new ATOM 0 HD13 ILE A 22 20.167 26.933 24.246 1.00 0.00 H new ATOM 346 N GLY A 23 16.413 30.346 24.028 1.00 0.00 N ATOM 347 CA GLY A 23 15.339 31.249 24.472 1.00 0.00 C ATOM 348 C GLY A 23 14.329 31.666 23.392 1.00 0.00 C ATOM 349 O GLY A 23 13.244 32.141 23.727 1.00 0.00 O ATOM 0 H GLY A 23 16.056 29.453 23.688 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.796 30.766 25.284 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.794 32.149 24.885 1.00 0.00 H new ATOM 353 N GLU A 24 14.673 31.501 22.114 1.00 0.00 N ATOM 354 CA GLU A 24 13.856 31.923 20.963 1.00 0.00 C ATOM 355 C GLU A 24 14.009 31.023 19.723 1.00 0.00 C ATOM 356 O GLU A 24 13.017 30.749 19.042 1.00 0.00 O ATOM 357 CB GLU A 24 14.144 33.399 20.591 1.00 0.00 C ATOM 358 CG GLU A 24 15.420 34.064 21.145 1.00 0.00 C ATOM 359 CD GLU A 24 16.734 33.462 20.631 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.033 32.262 20.851 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.557 34.213 20.059 1.00 0.00 O ATOM 0 H GLU A 24 15.550 31.059 21.838 1.00 0.00 H new ATOM 0 HA GLU A 24 12.821 31.822 21.289 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.182 33.465 19.504 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.292 33.995 20.917 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.399 35.124 20.893 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.406 33.995 22.233 1.00 0.00 H new ATOM 368 N GLU A 25 15.223 30.563 19.390 1.00 0.00 N ATOM 369 CA GLU A 25 15.505 29.751 18.189 1.00 0.00 C ATOM 370 C GLU A 25 16.860 29.013 18.289 1.00 0.00 C ATOM 371 O GLU A 25 17.714 29.368 19.110 1.00 0.00 O ATOM 372 CB GLU A 25 15.450 30.666 16.944 1.00 0.00 C ATOM 373 CG GLU A 25 15.516 29.969 15.575 1.00 0.00 C ATOM 374 CD GLU A 25 14.399 28.934 15.391 1.00 0.00 C ATOM 375 OE1 GLU A 25 13.278 29.308 14.959 1.00 0.00 O ATOM 376 OE2 GLU A 25 14.639 27.740 15.694 1.00 0.00 O ATOM 0 H GLU A 25 16.053 30.745 19.954 1.00 0.00 H new ATOM 0 HA GLU A 25 14.745 28.974 18.104 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.528 31.245 16.987 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.275 31.375 17.006 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.448 30.718 14.786 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.483 29.479 15.466 1.00 0.00 H new ATOM 383 N CYS A 26 17.048 27.964 17.480 1.00 0.00 N ATOM 384 CA CYS A 26 18.239 27.108 17.460 1.00 0.00 C ATOM 385 C CYS A 26 19.538 27.798 16.986 1.00 0.00 C ATOM 386 O CYS A 26 19.561 28.523 15.987 1.00 0.00 O ATOM 387 CB CYS A 26 17.946 25.874 16.603 1.00 0.00 C ATOM 388 SG CYS A 26 16.806 24.668 17.339 1.00 0.00 S ATOM 0 H CYS A 26 16.348 27.678 16.796 1.00 0.00 H new ATOM 0 HA CYS A 26 18.437 26.836 18.497 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.533 26.204 15.650 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.889 25.372 16.385 1.00 0.00 H new ATOM 393 N LYS A 27 20.637 27.496 17.688 1.00 0.00 N ATOM 394 CA LYS A 27 22.045 27.816 17.369 1.00 0.00 C ATOM 395 C LYS A 27 22.829 26.501 17.187 1.00 0.00 C ATOM 396 O LYS A 27 22.252 25.422 17.333 1.00 0.00 O ATOM 397 CB LYS A 27 22.636 28.690 18.505 1.00 0.00 C ATOM 398 CG LYS A 27 22.293 30.193 18.482 1.00 0.00 C ATOM 399 CD LYS A 27 20.798 30.505 18.605 1.00 0.00 C ATOM 400 CE LYS A 27 20.541 31.972 18.945 1.00 0.00 C ATOM 401 NZ LYS A 27 19.097 32.268 18.849 1.00 0.00 N ATOM 0 H LYS A 27 20.565 26.980 18.565 1.00 0.00 H new ATOM 0 HA LYS A 27 22.115 28.382 16.440 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.300 28.280 19.457 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.721 28.590 18.480 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.823 30.686 19.297 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.666 30.624 17.553 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.299 30.258 17.668 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.359 29.873 19.377 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.899 32.188 19.952 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.098 32.615 18.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.871 33.091 19.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.851 32.477 17.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.551 31.445 19.175 1.00 0.00 H new ATOM 415 N CYS A 28 24.145 26.567 16.983 1.00 0.00 N ATOM 416 CA CYS A 28 25.028 25.535 17.533 1.00 0.00 C ATOM 417 C CYS A 28 25.914 26.130 18.620 1.00 0.00 C ATOM 418 O CYS A 28 26.346 27.277 18.506 1.00 0.00 O ATOM 419 CB CYS A 28 25.919 24.830 16.519 1.00 0.00 C ATOM 420 SG CYS A 28 25.157 24.122 15.036 1.00 0.00 S ATOM 0 H CYS A 28 24.615 27.303 16.456 1.00 0.00 H new ATOM 0 HA CYS A 28 24.351 24.777 17.926 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.677 25.542 16.193 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.440 24.026 17.039 1.00 0.00 H new ATOM 425 N VAL A 29 26.195 25.361 19.667 1.00 0.00 N ATOM 426 CA VAL A 29 26.699 25.901 20.932 1.00 0.00 C ATOM 427 C VAL A 29 27.741 25.000 21.625 1.00 0.00 C ATOM 428 O VAL A 29 27.807 23.794 21.347 1.00 0.00 O ATOM 429 CB VAL A 29 25.524 26.204 21.881 1.00 0.00 C ATOM 430 CG1 VAL A 29 24.515 27.204 21.301 1.00 0.00 C ATOM 431 CG2 VAL A 29 24.747 24.961 22.330 1.00 0.00 C ATOM 0 H VAL A 29 26.081 24.347 19.666 1.00 0.00 H new ATOM 0 HA VAL A 29 27.225 26.823 20.686 1.00 0.00 H new ATOM 0 HB VAL A 29 26.020 26.643 22.747 1.00 0.00 H new ATOM 0 HG11 VAL A 29 23.714 27.372 22.021 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.018 28.148 21.091 1.00 0.00 H new ATOM 0 HG13 VAL A 29 24.095 26.804 20.378 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.937 25.259 22.995 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.333 24.456 21.457 1.00 0.00 H new ATOM 0 HG23 VAL A 29 25.418 24.283 22.857 1.00 0.00 H new ATOM 441 N PRO A 30 28.533 25.554 22.567 1.00 0.00 N ATOM 442 CA PRO A 30 29.417 24.788 23.451 1.00 0.00 C ATOM 443 C PRO A 30 28.667 23.839 24.400 1.00 0.00 C ATOM 444 O PRO A 30 27.483 24.030 24.696 1.00 0.00 O ATOM 445 CB PRO A 30 30.211 25.831 24.252 1.00 0.00 C ATOM 446 CG PRO A 30 30.139 27.086 23.387 1.00 0.00 C ATOM 447 CD PRO A 30 28.742 26.979 22.796 1.00 0.00 C ATOM 0 HA PRO A 30 30.056 24.137 22.854 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.773 25.998 25.236 1.00 0.00 H new ATOM 0 HB3 PRO A 30 31.241 25.513 24.411 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.265 27.995 23.975 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.909 27.095 22.616 1.00 0.00 H new ATOM 0 HD2 PRO A 30 27.994 27.382 23.478 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.663 27.543 21.867 1.00 0.00 H new ATOM 455 N TYR A 31 29.391 22.840 24.913 1.00 0.00 N ATOM 456 CA TYR A 31 28.969 21.955 26.010 1.00 0.00 C ATOM 457 C TYR A 31 29.080 22.662 27.363 1.00 0.00 C ATOM 458 O TYR A 31 30.030 23.462 27.536 1.00 0.00 O ATOM 459 CB TYR A 31 29.803 20.662 25.969 1.00 0.00 C ATOM 460 CG TYR A 31 29.511 19.757 24.784 1.00 0.00 C ATOM 461 CD1 TYR A 31 30.014 20.066 23.506 1.00 0.00 C ATOM 462 CD2 TYR A 31 28.743 18.590 24.957 1.00 0.00 C ATOM 463 CE1 TYR A 31 29.712 19.248 22.401 1.00 0.00 C ATOM 464 CE2 TYR A 31 28.455 17.757 23.858 1.00 0.00 C ATOM 465 CZ TYR A 31 28.918 18.094 22.571 1.00 0.00 C ATOM 466 OH TYR A 31 28.590 17.320 21.502 1.00 0.00 O ATOM 467 OXT TYR A 31 28.222 22.417 28.248 1.00 0.00 O ATOM 0 H TYR A 31 30.323 22.614 24.565 1.00 0.00 H new ATOM 0 HA TYR A 31 27.919 21.695 25.880 1.00 0.00 H new ATOM 0 HB2 TYR A 31 30.860 20.928 25.954 1.00 0.00 H new ATOM 0 HB3 TYR A 31 29.627 20.103 26.888 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.637 20.938 23.372 1.00 0.00 H new ATOM 0 HD2 TYR A 31 28.372 18.332 25.938 1.00 0.00 H new ATOM 0 HE1 TYR A 31 30.089 19.504 21.422 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.877 16.856 24.003 1.00 0.00 H new ATOM 0 HH TYR A 31 29.033 17.666 20.699 1.00 0.00 H new TER 477 TYR A 31