USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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+ -151:sc= 1.22 (180deg=0.805) USER MOD Single : A 4 ASN : amide:sc= -0.157 K(o=-0.16,f=-0.7) 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 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.651 25.191 15.612 1.00 0.00 N ATOM 2 CA ALA A 1 23.439 24.891 16.394 1.00 0.00 C ATOM 3 C ALA A 1 22.841 26.178 16.963 1.00 0.00 C ATOM 4 O ALA A 1 23.483 27.231 16.945 1.00 0.00 O ATOM 5 CB ALA A 1 23.733 23.855 17.484 1.00 0.00 C ATOM 0 H1 ALA A 1 24.768 24.477 14.865 1.00 0.00 H new ATOM 0 H2 ALA A 1 24.561 26.133 15.180 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.481 25.175 16.238 1.00 0.00 H new ATOM 0 HA ALA A 1 22.693 24.449 15.733 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.822 23.651 18.047 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.089 22.933 17.024 1.00 0.00 H new ATOM 0 HB3 ALA A 1 24.497 24.243 18.158 1.00 0.00 H new ATOM 13 N PHE A 2 21.597 26.122 17.443 1.00 0.00 N ATOM 14 CA PHE A 2 20.888 27.275 18.016 1.00 0.00 C ATOM 15 C PHE A 2 21.048 27.333 19.541 1.00 0.00 C ATOM 16 O PHE A 2 21.101 26.294 20.208 1.00 0.00 O ATOM 17 CB PHE A 2 19.415 27.231 17.588 1.00 0.00 C ATOM 18 CG PHE A 2 19.210 27.219 16.082 1.00 0.00 C ATOM 19 CD1 PHE A 2 18.583 26.127 15.454 1.00 0.00 C ATOM 20 CD2 PHE A 2 19.682 28.294 15.305 1.00 0.00 C ATOM 21 CE1 PHE A 2 18.440 26.106 14.055 1.00 0.00 C ATOM 22 CE2 PHE A 2 19.543 28.272 13.907 1.00 0.00 C ATOM 23 CZ PHE A 2 18.927 27.176 13.281 1.00 0.00 C ATOM 0 H PHE A 2 21.044 25.265 17.446 1.00 0.00 H new ATOM 0 HA PHE A 2 21.330 28.194 17.631 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.949 26.343 18.015 1.00 0.00 H new ATOM 0 HB3 PHE A 2 18.899 28.094 18.008 1.00 0.00 H new ATOM 0 HD1 PHE A 2 18.211 25.304 16.047 1.00 0.00 H new ATOM 0 HD2 PHE A 2 20.153 29.139 15.785 1.00 0.00 H new ATOM 0 HE1 PHE A 2 17.956 25.268 13.574 1.00 0.00 H new ATOM 0 HE2 PHE A 2 19.910 29.097 13.314 1.00 0.00 H new ATOM 0 HZ PHE A 2 18.827 27.154 12.206 1.00 0.00 H new ATOM 33 N CYS A 3 21.141 28.537 20.105 1.00 0.00 N ATOM 34 CA CYS A 3 21.323 28.735 21.545 1.00 0.00 C ATOM 35 C CYS A 3 20.014 28.548 22.337 1.00 0.00 C ATOM 36 O CYS A 3 19.060 29.300 22.128 1.00 0.00 O ATOM 37 CB CYS A 3 21.910 30.131 21.772 1.00 0.00 C ATOM 38 SG CYS A 3 22.182 30.548 23.511 1.00 0.00 S ATOM 0 H CYS A 3 21.092 29.407 19.575 1.00 0.00 H new ATOM 0 HA CYS A 3 22.009 27.974 21.918 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.858 30.205 21.240 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.240 30.870 21.333 1.00 0.00 H new ATOM 43 N ASN A 4 19.975 27.602 23.282 1.00 0.00 N ATOM 44 CA ASN A 4 18.852 27.398 24.214 1.00 0.00 C ATOM 45 C ASN A 4 18.807 28.471 25.322 1.00 0.00 C ATOM 46 O ASN A 4 19.067 28.208 26.501 1.00 0.00 O ATOM 47 CB ASN A 4 18.903 25.973 24.785 1.00 0.00 C ATOM 48 CG ASN A 4 18.523 24.919 23.769 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.354 24.201 23.230 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.253 24.779 23.488 1.00 0.00 N ATOM 0 H ASN A 4 20.738 26.941 23.426 1.00 0.00 H new ATOM 0 HA ASN A 4 17.921 27.512 23.658 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.909 25.770 25.153 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.231 25.905 25.640 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.954 24.070 22.818 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.562 25.379 23.939 1.00 0.00 H new ATOM 57 N LEU A 5 18.470 29.698 24.926 1.00 0.00 N ATOM 58 CA LEU A 5 18.445 30.889 25.770 1.00 0.00 C ATOM 59 C LEU A 5 17.567 30.709 27.018 1.00 0.00 C ATOM 60 O LEU A 5 18.022 31.011 28.119 1.00 0.00 O ATOM 61 CB LEU A 5 17.975 32.052 24.880 1.00 0.00 C ATOM 62 CG LEU A 5 17.796 33.398 25.598 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.100 33.940 26.186 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.265 34.409 24.586 1.00 0.00 C ATOM 0 H LEU A 5 18.195 29.896 23.964 1.00 0.00 H new ATOM 0 HA LEU A 5 19.439 31.093 26.168 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.695 32.183 24.072 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.026 31.775 24.420 1.00 0.00 H new ATOM 0 HG LEU A 5 17.106 33.242 26.427 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.908 34.893 26.680 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.496 33.229 26.911 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.827 34.086 25.387 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.129 35.375 25.073 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.977 34.512 23.767 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.309 34.063 24.194 1.00 0.00 H new ATOM 76 N ARG A 6 16.359 30.148 26.877 1.00 0.00 N ATOM 77 CA ARG A 6 15.449 29.890 28.005 1.00 0.00 C ATOM 78 C ARG A 6 16.056 28.929 29.026 1.00 0.00 C ATOM 79 O ARG A 6 16.051 29.229 30.216 1.00 0.00 O ATOM 80 CB ARG A 6 14.103 29.375 27.471 1.00 0.00 C ATOM 81 CG ARG A 6 13.087 29.144 28.603 1.00 0.00 C ATOM 82 CD ARG A 6 11.699 28.783 28.069 1.00 0.00 C ATOM 83 NE ARG A 6 11.654 27.426 27.500 1.00 0.00 N ATOM 84 CZ ARG A 6 10.597 26.855 26.955 1.00 0.00 C ATOM 85 NH1 ARG A 6 9.467 27.488 26.817 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 10.650 25.627 26.530 1.00 0.00 N ATOM 0 H ARG A 6 15.982 29.858 25.974 1.00 0.00 H new ATOM 0 HA ARG A 6 15.283 30.828 28.535 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.696 30.093 26.759 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.260 28.443 26.929 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.444 28.344 29.252 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.016 30.043 29.215 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.970 28.860 28.876 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.407 29.504 27.306 1.00 0.00 H new ATOM 0 HE ARG A 6 12.515 26.880 27.530 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.381 28.454 27.135 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.668 27.018 26.391 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.516 25.094 26.616 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.826 25.197 26.110 1.00 0.00 H new ATOM 100 N ARG A 7 16.631 27.806 28.577 1.00 0.00 N ATOM 101 CA ARG A 7 17.250 26.803 29.461 1.00 0.00 C ATOM 102 C ARG A 7 18.379 27.421 30.297 1.00 0.00 C ATOM 103 O ARG A 7 18.457 27.184 31.503 1.00 0.00 O ATOM 104 CB ARG A 7 17.736 25.623 28.603 1.00 0.00 C ATOM 105 CG ARG A 7 18.007 24.368 29.444 1.00 0.00 C ATOM 106 CD ARG A 7 18.480 23.197 28.574 1.00 0.00 C ATOM 107 NE ARG A 7 19.825 23.443 28.023 1.00 0.00 N ATOM 108 CZ ARG A 7 20.251 23.269 26.790 1.00 0.00 C ATOM 109 NH1 ARG A 7 19.501 22.789 25.840 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.461 23.613 26.463 1.00 0.00 N ATOM 0 H ARG A 7 16.682 27.564 27.587 1.00 0.00 H new ATOM 0 HA ARG A 7 16.514 26.435 30.176 1.00 0.00 H new ATOM 0 HB2 ARG A 7 16.987 25.395 27.844 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.647 25.909 28.077 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.762 24.590 30.198 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.100 24.083 29.977 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.490 22.282 29.167 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.774 23.040 27.758 1.00 0.00 H new ATOM 0 HE ARG A 7 20.517 23.795 28.685 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.535 22.528 26.036 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.880 22.674 24.900 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.083 24.019 27.163 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.789 23.477 25.507 1.00 0.00 H new ATOM 124 N CYS A 8 19.177 28.285 29.667 1.00 0.00 N ATOM 125 CA CYS A 8 20.218 29.078 30.316 1.00 0.00 C ATOM 126 C CYS A 8 19.646 30.116 31.306 1.00 0.00 C ATOM 127 O CYS A 8 20.043 30.145 32.467 1.00 0.00 O ATOM 128 CB CYS A 8 21.042 29.730 29.204 1.00 0.00 C ATOM 129 SG CYS A 8 22.455 30.740 29.714 1.00 0.00 S ATOM 0 H CYS A 8 19.114 28.456 28.663 1.00 0.00 H new ATOM 0 HA CYS A 8 20.849 28.435 30.930 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.409 28.941 28.547 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.375 30.355 28.610 1.00 0.00 H new ATOM 134 N GLU A 9 18.665 30.929 30.901 1.00 0.00 N ATOM 135 CA GLU A 9 18.038 31.950 31.754 1.00 0.00 C ATOM 136 C GLU A 9 17.373 31.363 33.015 1.00 0.00 C ATOM 137 O GLU A 9 17.500 31.945 34.091 1.00 0.00 O ATOM 138 CB GLU A 9 17.009 32.744 30.933 1.00 0.00 C ATOM 139 CG GLU A 9 17.673 33.758 29.987 1.00 0.00 C ATOM 140 CD GLU A 9 16.655 34.485 29.098 1.00 0.00 C ATOM 141 OE1 GLU A 9 15.674 33.873 28.612 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.797 35.716 28.897 1.00 0.00 O1- ATOM 0 H GLU A 9 18.277 30.898 29.958 1.00 0.00 H new ATOM 0 HA GLU A 9 18.833 32.609 32.103 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.400 32.052 30.351 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.335 33.269 31.610 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.226 34.491 30.575 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.398 33.242 29.357 1.00 0.00 H new ATOM 149 N LEU A 10 16.729 30.192 32.925 1.00 0.00 N ATOM 150 CA LEU A 10 16.167 29.472 34.087 1.00 0.00 C ATOM 151 C LEU A 10 17.247 29.014 35.066 1.00 0.00 C ATOM 152 O LEU A 10 17.032 29.016 36.278 1.00 0.00 O ATOM 153 CB LEU A 10 15.367 28.247 33.612 1.00 0.00 C ATOM 154 CG LEU A 10 14.129 28.628 32.793 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.544 27.393 32.107 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.039 29.269 33.654 1.00 0.00 C ATOM 0 H LEU A 10 16.580 29.710 32.039 1.00 0.00 H new ATOM 0 HA LEU A 10 15.515 30.172 34.609 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.013 27.608 33.010 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.058 27.662 34.478 1.00 0.00 H new ATOM 0 HG LEU A 10 14.457 29.356 32.052 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.665 27.680 31.529 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.290 26.959 31.442 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.259 26.659 32.861 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.183 29.521 33.029 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.728 28.568 34.429 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.428 30.175 34.119 1.00 0.00 H new ATOM 168 N SER A 11 18.415 28.645 34.546 1.00 0.00 N ATOM 169 CA SER A 11 19.601 28.374 35.378 1.00 0.00 C ATOM 170 C SER A 11 20.098 29.643 36.090 1.00 0.00 C ATOM 171 O SER A 11 20.339 29.620 37.300 1.00 0.00 O ATOM 172 CB SER A 11 20.725 27.729 34.556 1.00 0.00 C ATOM 173 OG SER A 11 21.812 27.387 35.398 1.00 0.00 O ATOM 0 H SER A 11 18.573 28.524 33.546 1.00 0.00 H new ATOM 0 HA SER A 11 19.298 27.663 36.147 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.351 26.838 34.052 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.059 28.418 33.780 1.00 0.00 H new ATOM 0 HG SER A 11 22.523 26.975 34.864 1.00 0.00 H new ATOM 179 N CYS A 12 20.192 30.771 35.376 1.00 0.00 N ATOM 180 CA CYS A 12 20.659 32.051 35.924 1.00 0.00 C ATOM 181 C CYS A 12 19.668 32.699 36.915 1.00 0.00 C ATOM 182 O CYS A 12 20.085 33.379 37.858 1.00 0.00 O ATOM 183 CB CYS A 12 20.984 33.006 34.767 1.00 0.00 C ATOM 184 SG CYS A 12 22.052 32.328 33.464 1.00 0.00 S ATOM 0 H CYS A 12 19.943 30.822 34.388 1.00 0.00 H new ATOM 0 HA CYS A 12 21.557 31.847 36.506 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.047 33.329 34.312 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.462 33.895 35.177 1.00 0.00 H new ATOM 189 N ARG A 13 18.358 32.445 36.774 1.00 0.00 N ATOM 190 CA ARG A 13 17.309 32.894 37.713 1.00 0.00 C ATOM 191 C ARG A 13 17.521 32.384 39.142 1.00 0.00 C ATOM 192 O ARG A 13 17.254 33.131 40.084 1.00 0.00 O ATOM 193 CB ARG A 13 15.927 32.481 37.173 1.00 0.00 C ATOM 194 CG ARG A 13 15.428 33.511 36.148 1.00 0.00 C ATOM 195 CD ARG A 13 14.311 33.006 35.227 1.00 0.00 C ATOM 196 NE ARG A 13 13.125 32.508 35.950 1.00 0.00 N ATOM 197 CZ ARG A 13 11.876 32.505 35.520 1.00 0.00 C ATOM 198 NH1 ARG A 13 11.543 32.913 34.330 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 10.931 32.060 36.293 1.00 0.00 N ATOM 0 H ARG A 13 17.987 31.911 35.989 1.00 0.00 H new ATOM 0 HA ARG A 13 17.368 33.981 37.777 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.989 31.496 36.709 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.216 32.402 37.995 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.070 34.391 36.682 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.270 33.831 35.534 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.007 33.815 34.562 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.704 32.207 34.598 1.00 0.00 H new ATOM 0 HE ARG A 13 13.287 32.125 36.881 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.259 33.252 33.688 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.566 32.893 34.039 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.155 31.715 37.226 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.965 32.055 35.966 1.00 0.00 H new ATOM 213 N SER A 14 18.092 31.191 39.314 1.00 0.00 N ATOM 214 CA SER A 14 18.446 30.627 40.629 1.00 0.00 C ATOM 215 C SER A 14 19.743 31.210 41.226 1.00 0.00 C ATOM 216 O SER A 14 20.154 30.791 42.309 1.00 0.00 O ATOM 217 CB SER A 14 18.535 29.097 40.544 1.00 0.00 C ATOM 218 OG SER A 14 17.405 28.567 39.872 1.00 0.00 O ATOM 0 H SER A 14 18.327 30.576 38.535 1.00 0.00 H new ATOM 0 HA SER A 14 17.645 30.914 41.310 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.445 28.809 40.018 1.00 0.00 H new ATOM 0 HB3 SER A 14 18.599 28.675 41.547 1.00 0.00 H new ATOM 0 HG SER A 14 17.480 27.591 39.826 1.00 0.00 H new ATOM 224 N LEU A 15 20.389 32.148 40.515 1.00 0.00 N ATOM 225 CA LEU A 15 21.657 32.810 40.862 1.00 0.00 C ATOM 226 C LEU A 15 21.556 34.354 40.912 1.00 0.00 C ATOM 227 O LEU A 15 22.546 35.024 41.234 1.00 0.00 O ATOM 228 CB LEU A 15 22.726 32.381 39.835 1.00 0.00 C ATOM 229 CG LEU A 15 22.889 30.867 39.619 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.887 30.617 38.491 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.374 30.168 40.885 1.00 0.00 C ATOM 0 H LEU A 15 20.017 32.485 39.627 1.00 0.00 H new ATOM 0 HA LEU A 15 21.929 32.497 41.870 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.484 32.840 38.876 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.687 32.788 40.150 1.00 0.00 H new ATOM 0 HG LEU A 15 21.913 30.458 39.358 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.002 29.544 38.338 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.521 31.077 37.573 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.851 31.051 38.755 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.477 29.100 40.694 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.339 30.579 41.180 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.652 30.325 41.687 1.00 0.00 H new ATOM 243 N GLY A 16 20.386 34.918 40.581 1.00 0.00 N ATOM 244 CA GLY A 16 20.062 36.347 40.695 1.00 0.00 C ATOM 245 C GLY A 16 20.349 37.228 39.466 1.00 0.00 C ATOM 246 O GLY A 16 20.335 38.457 39.600 1.00 0.00 O ATOM 0 H GLY A 16 19.609 34.370 40.212 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.003 36.436 40.936 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.617 36.754 41.541 1.00 0.00 H new ATOM 250 N LEU A 17 20.607 36.656 38.281 1.00 0.00 N ATOM 251 CA LEU A 17 21.061 37.403 37.089 1.00 0.00 C ATOM 252 C LEU A 17 20.534 36.848 35.743 1.00 0.00 C ATOM 253 O LEU A 17 19.729 35.912 35.713 1.00 0.00 O ATOM 254 CB LEU A 17 22.599 37.572 37.161 1.00 0.00 C ATOM 255 CG LEU A 17 23.494 36.384 36.752 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.962 36.745 36.995 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.217 35.111 37.549 1.00 0.00 C ATOM 0 H LEU A 17 20.507 35.654 38.117 1.00 0.00 H new ATOM 0 HA LEU A 17 20.607 38.394 37.111 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.868 38.421 36.532 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.854 37.841 38.186 1.00 0.00 H new ATOM 0 HG LEU A 17 23.275 36.193 35.702 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.596 35.906 36.706 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.225 37.620 36.400 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.112 36.966 38.052 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.882 34.317 37.209 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.390 35.300 38.608 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.181 34.806 37.399 1.00 0.00 H new ATOM 269 N LEU A 18 20.920 37.480 34.629 1.00 0.00 N ATOM 270 CA LEU A 18 20.529 37.109 33.260 1.00 0.00 C ATOM 271 C LEU A 18 21.398 35.985 32.676 1.00 0.00 C ATOM 272 O LEU A 18 22.449 35.653 33.220 1.00 0.00 O ATOM 273 CB LEU A 18 20.649 38.348 32.356 1.00 0.00 C ATOM 274 CG LEU A 18 19.690 39.495 32.701 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.157 40.740 31.956 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.243 39.184 32.313 1.00 0.00 C ATOM 0 H LEU A 18 21.535 38.293 34.654 1.00 0.00 H new ATOM 0 HA LEU A 18 19.504 36.742 33.302 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.672 38.721 32.409 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.473 38.045 31.324 1.00 0.00 H new ATOM 0 HG LEU A 18 19.706 39.645 33.781 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.491 41.572 32.184 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.171 40.991 32.267 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.144 40.548 30.883 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.606 40.028 32.578 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.184 39.009 31.239 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.907 38.294 32.845 1.00 0.00 H new ATOM 288 N GLY A 19 20.978 35.450 31.527 1.00 0.00 N ATOM 289 CA GLY A 19 21.761 34.528 30.689 1.00 0.00 C ATOM 290 C GLY A 19 21.853 35.008 29.238 1.00 0.00 C ATOM 291 O GLY A 19 20.825 35.345 28.649 1.00 0.00 O ATOM 0 H GLY A 19 20.056 35.650 31.139 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.765 34.427 31.102 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.305 33.538 30.715 1.00 0.00 H new ATOM 295 N LYS A 20 23.060 35.069 28.662 1.00 0.00 N ATOM 296 CA LYS A 20 23.319 35.544 27.287 1.00 0.00 C ATOM 297 C LYS A 20 24.057 34.525 26.419 1.00 0.00 C ATOM 298 O LYS A 20 24.962 33.826 26.875 1.00 0.00 O ATOM 299 CB LYS A 20 24.081 36.881 27.308 1.00 0.00 C ATOM 300 CG LYS A 20 23.299 38.019 27.980 1.00 0.00 C ATOM 301 CD LYS A 20 22.089 38.479 27.162 1.00 0.00 C ATOM 302 CE LYS A 20 21.091 39.139 28.103 1.00 0.00 C ATOM 303 NZ LYS A 20 19.963 39.708 27.335 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.910 34.783 29.148 1.00 0.00 H new ATOM 0 HA LYS A 20 22.341 35.689 26.828 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.028 36.743 27.830 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.321 37.170 26.285 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.962 37.690 28.963 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.966 38.866 28.139 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.400 39.180 26.388 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.629 37.630 26.657 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.719 38.408 28.821 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.584 39.925 28.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.289 40.156 27.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.322 40.420 26.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.484 38.950 26.809 1.00 0.00 H new ATOM 317 N CYS A 21 23.661 34.469 25.149 1.00 0.00 N ATOM 318 CA CYS A 21 24.203 33.575 24.133 1.00 0.00 C ATOM 319 C CYS A 21 25.509 34.105 23.519 1.00 0.00 C ATOM 320 O CYS A 21 25.678 35.309 23.302 1.00 0.00 O ATOM 321 CB CYS A 21 23.146 33.376 23.043 1.00 0.00 C ATOM 322 SG CYS A 21 21.659 32.509 23.601 1.00 0.00 S ATOM 0 H CYS A 21 22.922 35.072 24.787 1.00 0.00 H new ATOM 0 HA CYS A 21 24.447 32.625 24.608 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.858 34.351 22.649 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.591 32.818 22.219 1.00 0.00 H new ATOM 327 N ILE A 22 26.409 33.188 23.169 1.00 0.00 N ATOM 328 CA ILE A 22 27.746 33.469 22.602 1.00 0.00 C ATOM 329 C ILE A 22 27.816 33.216 21.091 1.00 0.00 C ATOM 330 O ILE A 22 28.557 33.843 20.330 1.00 0.00 O ATOM 331 CB ILE A 22 28.783 32.660 23.418 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.735 33.114 24.896 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.202 32.804 22.840 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.516 32.220 25.856 1.00 0.00 C ATOM 0 H ILE A 22 26.230 32.189 23.272 1.00 0.00 H new ATOM 0 HA ILE A 22 27.974 34.531 22.692 1.00 0.00 H new ATOM 0 HB ILE A 22 28.526 31.602 23.357 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.126 34.129 24.964 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.694 33.151 25.218 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.900 32.221 23.441 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.215 32.440 21.813 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.497 33.853 22.856 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.429 32.611 26.870 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.112 31.208 25.821 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.566 32.202 25.563 1.00 0.00 H new ATOM 346 N GLY A 23 26.947 32.320 20.678 1.00 0.00 N ATOM 347 CA GLY A 23 26.669 31.897 19.302 1.00 0.00 C ATOM 348 C GLY A 23 25.782 30.656 19.258 1.00 0.00 C ATOM 349 O GLY A 23 24.738 30.656 18.608 1.00 0.00 O ATOM 0 H GLY A 23 26.361 31.819 21.346 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.183 32.710 18.763 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.608 31.691 18.789 1.00 0.00 H new ATOM 353 N GLU A 24 26.133 29.630 20.032 1.00 0.00 N ATOM 354 CA GLU A 24 25.281 28.455 20.275 1.00 0.00 C ATOM 355 C GLU A 24 25.301 27.963 21.735 1.00 0.00 C ATOM 356 O GLU A 24 24.380 27.257 22.154 1.00 0.00 O ATOM 357 CB GLU A 24 25.609 27.343 19.271 1.00 0.00 C ATOM 358 CG GLU A 24 26.895 26.570 19.567 1.00 0.00 C ATOM 359 CD GLU A 24 26.962 25.293 18.726 1.00 0.00 C ATOM 360 OE1 GLU A 24 27.173 24.194 19.298 1.00 0.00 O ATOM 361 OE2 GLU A 24 26.737 25.345 17.495 1.00 0.00 O1- ATOM 0 H GLU A 24 27.029 29.586 20.517 1.00 0.00 H new ATOM 0 HA GLU A 24 24.250 28.770 20.112 1.00 0.00 H new ATOM 0 HB2 GLU A 24 24.777 26.640 19.245 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.687 27.782 18.276 1.00 0.00 H new ATOM 0 HG2 GLU A 24 27.760 27.198 19.354 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.938 26.317 20.626 1.00 0.00 H new ATOM 368 N GLU A 25 26.311 28.355 22.514 1.00 0.00 N ATOM 369 CA GLU A 25 26.393 28.164 23.967 1.00 0.00 C ATOM 370 C GLU A 25 26.041 29.476 24.710 1.00 0.00 C ATOM 371 O GLU A 25 25.963 30.546 24.098 1.00 0.00 O ATOM 372 CB GLU A 25 27.801 27.616 24.285 1.00 0.00 C ATOM 373 CG GLU A 25 28.049 27.122 25.719 1.00 0.00 C ATOM 374 CD GLU A 25 27.031 26.077 26.188 1.00 0.00 C ATOM 375 OE1 GLU A 25 25.962 26.479 26.708 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.318 24.856 26.115 1.00 0.00 O1- ATOM 0 H GLU A 25 27.129 28.834 22.136 1.00 0.00 H new ATOM 0 HA GLU A 25 25.661 27.439 24.321 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.006 26.791 23.602 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.527 28.399 24.066 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.050 26.696 25.780 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.023 27.974 26.398 1.00 0.00 H new ATOM 383 N CYS A 26 25.809 29.408 26.023 1.00 0.00 N ATOM 384 CA CYS A 26 25.338 30.524 26.854 1.00 0.00 C ATOM 385 C CYS A 26 26.093 30.627 28.194 1.00 0.00 C ATOM 386 O CYS A 26 26.712 29.650 28.636 1.00 0.00 O ATOM 387 CB CYS A 26 23.820 30.354 27.022 1.00 0.00 C ATOM 388 SG CYS A 26 22.924 31.631 27.948 1.00 0.00 S ATOM 0 H CYS A 26 25.947 28.549 26.556 1.00 0.00 H new ATOM 0 HA CYS A 26 25.548 31.475 26.365 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.378 30.289 26.028 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.642 29.397 27.513 1.00 0.00 H new ATOM 393 N ALA A 27 26.051 31.796 28.843 1.00 0.00 N ATOM 394 CA ALA A 27 26.632 32.054 30.167 1.00 0.00 C ATOM 395 C ALA A 27 25.800 33.068 30.981 1.00 0.00 C ATOM 396 O ALA A 27 25.166 33.959 30.410 1.00 0.00 O ATOM 397 CB ALA A 27 28.074 32.547 29.990 1.00 0.00 C ATOM 0 H ALA A 27 25.595 32.618 28.447 1.00 0.00 H new ATOM 0 HA ALA A 27 26.626 31.123 30.735 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.515 32.742 30.968 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.658 31.785 29.474 1.00 0.00 H new ATOM 0 HB3 ALA A 27 28.075 33.465 29.402 1.00 0.00 H new ATOM 403 N CYS A 28 25.814 32.955 32.316 1.00 0.00 N ATOM 404 CA CYS A 28 25.125 33.901 33.199 1.00 0.00 C ATOM 405 C CYS A 28 25.936 35.187 33.432 1.00 0.00 C ATOM 406 O CYS A 28 27.145 35.131 33.686 1.00 0.00 O ATOM 407 CB CYS A 28 24.742 33.247 34.529 1.00 0.00 C ATOM 408 SG CYS A 28 23.753 31.734 34.408 1.00 0.00 S ATOM 0 H CYS A 28 26.301 32.208 32.811 1.00 0.00 H new ATOM 0 HA CYS A 28 24.208 34.191 32.686 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.656 33.018 35.076 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.188 33.974 35.123 1.00 0.00 H new ATOM 413 N VAL A 29 25.262 36.339 33.377 1.00 0.00 N ATOM 414 CA VAL A 29 25.854 37.696 33.352 1.00 0.00 C ATOM 415 C VAL A 29 24.952 38.769 34.011 1.00 0.00 C ATOM 416 O VAL A 29 23.731 38.596 34.061 1.00 0.00 O ATOM 417 CB VAL A 29 26.179 38.130 31.902 1.00 0.00 C ATOM 418 CG1 VAL A 29 27.349 37.351 31.289 1.00 0.00 C ATOM 419 CG2 VAL A 29 24.983 38.025 30.953 1.00 0.00 C ATOM 0 H VAL A 29 24.243 36.361 33.347 1.00 0.00 H new ATOM 0 HA VAL A 29 26.770 37.629 33.939 1.00 0.00 H new ATOM 0 HB VAL A 29 26.459 39.179 32.004 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.527 37.702 30.272 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.245 37.508 31.889 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.108 36.288 31.269 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.282 38.345 29.955 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.638 36.992 30.915 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.176 38.664 31.312 1.00 0.00 H new ATOM 429 N PRO A 30 25.522 39.877 34.533 1.00 0.00 N ATOM 430 CA PRO A 30 24.774 40.974 35.165 1.00 0.00 C ATOM 431 C PRO A 30 23.995 41.858 34.167 1.00 0.00 C ATOM 432 O PRO A 30 24.262 41.839 32.959 1.00 0.00 O ATOM 433 CB PRO A 30 25.827 41.782 35.933 1.00 0.00 C ATOM 434 CG PRO A 30 27.089 41.588 35.101 1.00 0.00 C ATOM 435 CD PRO A 30 26.955 40.140 34.639 1.00 0.00 C ATOM 0 HA PRO A 30 23.994 40.575 35.814 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.552 42.834 36.008 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.955 41.413 36.951 1.00 0.00 H new ATOM 0 HG2 PRO A 30 27.132 42.281 34.260 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.993 41.745 35.690 1.00 0.00 H new ATOM 0 HD2 PRO A 30 27.450 39.990 33.680 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.424 39.460 35.350 1.00 0.00 H new ATOM 443 N TYR A 31 23.048 42.652 34.688 1.00 0.00 N ATOM 444 CA TYR A 31 22.136 43.536 33.932 1.00 0.00 C ATOM 445 C TYR A 31 22.823 44.765 33.323 1.00 0.00 C ATOM 446 O TYR A 31 23.550 45.500 34.039 1.00 0.00 O ATOM 447 CB TYR A 31 20.951 43.964 34.822 1.00 0.00 C ATOM 448 CG TYR A 31 19.967 42.876 35.232 1.00 0.00 C ATOM 449 CD1 TYR A 31 18.736 42.740 34.557 1.00 0.00 C ATOM 450 CD2 TYR A 31 20.236 42.058 36.346 1.00 0.00 C ATOM 451 CE1 TYR A 31 17.785 41.794 34.995 1.00 0.00 C ATOM 452 CE2 TYR A 31 19.290 41.118 36.793 1.00 0.00 C ATOM 453 CZ TYR A 31 18.058 40.988 36.121 1.00 0.00 C ATOM 454 OH TYR A 31 17.132 40.100 36.571 1.00 0.00 O ATOM 455 OXT TYR A 31 22.573 45.045 32.127 1.00 0.00 O1- ATOM 0 H TYR A 31 22.886 42.701 35.694 1.00 0.00 H new ATOM 0 HA TYR A 31 21.774 42.949 33.088 1.00 0.00 H new ATOM 0 HB2 TYR A 31 21.354 44.416 35.728 1.00 0.00 H new ATOM 0 HB3 TYR A 31 20.397 44.742 34.297 1.00 0.00 H new ATOM 0 HD1 TYR A 31 18.520 43.363 33.701 1.00 0.00 H new ATOM 0 HD2 TYR A 31 21.179 42.153 36.863 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.848 41.687 34.469 1.00 0.00 H new ATOM 0 HE2 TYR A 31 19.507 40.497 37.650 1.00 0.00 H new ATOM 0 HH TYR A 31 17.485 39.628 37.354 1.00 0.00 H new TER 465 TYR A 31