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+ -106:sc= 0.097 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 80:sc= 0.0605 USER MOD Single : A 14 SER OG : rot -85:sc= 1.25 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0.199 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 27.961 23.917 18.880 1.00 0.00 N ATOM 2 CA ALA A 1 27.007 24.189 19.977 1.00 0.00 C ATOM 3 C ALA A 1 25.766 24.930 19.467 1.00 0.00 C ATOM 4 O ALA A 1 25.814 25.528 18.393 1.00 0.00 O ATOM 5 CB ALA A 1 27.688 24.968 21.110 1.00 0.00 C ATOM 0 H1 ALA A 1 27.927 22.907 18.633 1.00 0.00 H new ATOM 0 H2 ALA A 1 27.705 24.486 18.048 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.923 24.166 19.187 1.00 0.00 H new ATOM 0 HA ALA A 1 26.675 23.230 20.376 1.00 0.00 H new ATOM 0 HB1 ALA A 1 26.968 25.157 21.906 1.00 0.00 H new ATOM 0 HB2 ALA A 1 28.520 24.384 21.504 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.061 25.917 20.726 1.00 0.00 H new ATOM 13 N PHE A 2 24.676 24.916 20.246 1.00 0.00 N ATOM 14 CA PHE A 2 23.458 25.716 20.052 1.00 0.00 C ATOM 15 C PHE A 2 22.949 26.265 21.400 1.00 0.00 C ATOM 16 O PHE A 2 22.983 25.534 22.394 1.00 0.00 O ATOM 17 CB PHE A 2 22.353 24.861 19.408 1.00 0.00 C ATOM 18 CG PHE A 2 22.735 24.125 18.134 1.00 0.00 C ATOM 19 CD1 PHE A 2 23.071 24.846 16.974 1.00 0.00 C ATOM 20 CD2 PHE A 2 22.711 22.718 18.087 1.00 0.00 C ATOM 21 CE1 PHE A 2 23.372 24.166 15.779 1.00 0.00 C ATOM 22 CE2 PHE A 2 23.007 22.041 16.892 1.00 0.00 C ATOM 23 CZ PHE A 2 23.335 22.764 15.734 1.00 0.00 C ATOM 0 H PHE A 2 24.616 24.317 21.069 1.00 0.00 H new ATOM 0 HA PHE A 2 23.704 26.549 19.394 1.00 0.00 H new ATOM 0 HB2 PHE A 2 22.016 24.127 20.140 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.503 25.507 19.189 1.00 0.00 H new ATOM 0 HD1 PHE A 2 23.098 25.925 17.000 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.463 22.156 18.975 1.00 0.00 H new ATOM 0 HE1 PHE A 2 23.633 24.726 14.893 1.00 0.00 H new ATOM 0 HE2 PHE A 2 22.982 20.962 16.864 1.00 0.00 H new ATOM 0 HZ PHE A 2 23.558 22.244 14.814 1.00 0.00 H new ATOM 33 N CYS A 3 22.465 27.509 21.463 1.00 0.00 N ATOM 34 CA CYS A 3 21.975 28.122 22.705 1.00 0.00 C ATOM 35 C CYS A 3 20.480 27.862 22.970 1.00 0.00 C ATOM 36 O CYS A 3 19.623 28.449 22.309 1.00 0.00 O ATOM 37 CB CYS A 3 22.258 29.633 22.668 1.00 0.00 C ATOM 38 SG CYS A 3 23.944 30.086 23.178 1.00 0.00 S ATOM 0 H CYS A 3 22.401 28.123 20.651 1.00 0.00 H new ATOM 0 HA CYS A 3 22.511 27.653 23.530 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.085 29.999 21.656 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.545 30.141 23.317 1.00 0.00 H new ATOM 43 N ASN A 4 20.139 27.042 23.973 1.00 0.00 N ATOM 44 CA ASN A 4 18.770 26.929 24.511 1.00 0.00 C ATOM 45 C ASN A 4 18.546 28.110 25.476 1.00 0.00 C ATOM 46 O ASN A 4 18.588 27.964 26.698 1.00 0.00 O ATOM 47 CB ASN A 4 18.553 25.545 25.168 1.00 0.00 C ATOM 48 CG ASN A 4 18.306 24.467 24.129 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.201 24.059 23.398 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.087 23.987 23.989 1.00 0.00 N ATOM 0 H ASN A 4 20.809 26.431 24.440 1.00 0.00 H new ATOM 0 HA ASN A 4 18.026 26.989 23.717 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.427 25.283 25.764 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.705 25.594 25.851 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.895 23.282 23.277 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.335 24.320 24.593 1.00 0.00 H new ATOM 57 N LEU A 5 18.388 29.311 24.910 1.00 0.00 N ATOM 58 CA LEU A 5 18.430 30.570 25.638 1.00 0.00 C ATOM 59 C LEU A 5 17.398 30.690 26.778 1.00 0.00 C ATOM 60 O LEU A 5 17.765 31.172 27.848 1.00 0.00 O ATOM 61 CB LEU A 5 18.341 31.711 24.605 1.00 0.00 C ATOM 62 CG LEU A 5 18.491 33.117 25.211 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.826 33.306 25.936 1.00 0.00 C ATOM 64 CD2 LEU A 5 18.414 34.149 24.094 1.00 0.00 C ATOM 0 H LEU A 5 18.224 29.430 23.910 1.00 0.00 H new ATOM 0 HA LEU A 5 19.375 30.629 26.177 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.116 31.567 23.852 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.382 31.648 24.091 1.00 0.00 H new ATOM 0 HG LEU A 5 17.687 33.242 25.937 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.879 34.315 26.344 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.905 32.582 26.747 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.646 33.155 25.234 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.519 35.149 24.515 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.216 33.970 23.378 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.451 34.067 23.589 1.00 0.00 H new ATOM 76 N ARG A 6 16.170 30.191 26.603 1.00 0.00 N ATOM 77 CA ARG A 6 15.180 30.115 27.697 1.00 0.00 C ATOM 78 C ARG A 6 15.709 29.277 28.855 1.00 0.00 C ATOM 79 O ARG A 6 15.762 29.773 29.975 1.00 0.00 O ATOM 80 CB ARG A 6 13.823 29.609 27.171 1.00 0.00 C ATOM 81 CG ARG A 6 12.754 29.552 28.291 1.00 0.00 C ATOM 82 CD ARG A 6 11.370 29.097 27.783 1.00 0.00 C ATOM 83 NE ARG A 6 10.800 30.072 26.834 1.00 0.00 N ATOM 84 CZ ARG A 6 9.520 30.251 26.545 1.00 0.00 C ATOM 85 NH1 ARG A 6 8.571 29.495 27.009 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 9.156 31.228 25.773 1.00 0.00 N ATOM 0 H ARG A 6 15.831 29.830 25.711 1.00 0.00 H new ATOM 0 HA ARG A 6 15.014 31.119 28.088 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.477 30.264 26.371 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.949 28.617 26.738 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.090 28.870 29.072 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.661 30.538 28.747 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.460 28.125 27.299 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.693 28.971 28.628 1.00 0.00 H new ATOM 0 HE ARG A 6 11.464 30.674 26.347 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.796 28.717 27.629 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.601 29.679 26.753 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.856 31.861 25.387 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.169 31.363 25.552 1.00 0.00 H new ATOM 100 N ARG A 7 16.175 28.046 28.604 1.00 0.00 N ATOM 101 CA ARG A 7 16.786 27.206 29.662 1.00 0.00 C ATOM 102 C ARG A 7 17.980 27.885 30.344 1.00 0.00 C ATOM 103 O ARG A 7 18.061 27.866 31.570 1.00 0.00 O ATOM 104 CB ARG A 7 17.193 25.822 29.133 1.00 0.00 C ATOM 105 CG ARG A 7 16.013 24.928 28.730 1.00 0.00 C ATOM 106 CD ARG A 7 14.913 24.783 29.789 1.00 0.00 C ATOM 107 NE ARG A 7 15.436 24.402 31.119 1.00 0.00 N ATOM 108 CZ ARG A 7 14.822 23.700 32.051 1.00 0.00 C ATOM 109 NH1 ARG A 7 13.698 23.073 31.860 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.362 23.616 33.224 1.00 0.00 N ATOM 0 H ARG A 7 16.144 27.605 27.685 1.00 0.00 H new ATOM 0 HA ARG A 7 16.010 27.073 30.416 1.00 0.00 H new ATOM 0 HB2 ARG A 7 17.845 25.953 28.270 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.776 25.310 29.899 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.568 25.329 27.819 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.395 23.936 28.488 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.372 25.725 29.874 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.195 24.032 29.459 1.00 0.00 H new ATOM 0 HE ARG A 7 16.380 24.719 31.341 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.243 23.109 30.948 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.272 22.546 32.622 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.246 24.088 33.413 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.903 23.078 33.959 1.00 0.00 H new ATOM 124 N CYS A 8 18.862 28.539 29.587 1.00 0.00 N ATOM 125 CA CYS A 8 20.010 29.255 30.106 1.00 0.00 C ATOM 126 C CYS A 8 19.613 30.446 31.003 1.00 0.00 C ATOM 127 O CYS A 8 20.239 30.667 32.041 1.00 0.00 O ATOM 128 CB CYS A 8 20.797 29.692 28.877 1.00 0.00 C ATOM 129 SG CYS A 8 21.536 28.342 27.923 1.00 0.00 S ATOM 0 H CYS A 8 18.789 28.582 28.571 1.00 0.00 H new ATOM 0 HA CYS A 8 20.608 28.621 30.761 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.135 30.259 28.223 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.590 30.370 29.194 1.00 0.00 H new ATOM 134 N GLU A 9 18.553 31.192 30.661 1.00 0.00 N ATOM 135 CA GLU A 9 17.973 32.222 31.530 1.00 0.00 C ATOM 136 C GLU A 9 17.426 31.647 32.837 1.00 0.00 C ATOM 137 O GLU A 9 17.737 32.185 33.896 1.00 0.00 O ATOM 138 CB GLU A 9 16.848 32.955 30.797 1.00 0.00 C ATOM 139 CG GLU A 9 17.361 33.986 29.787 1.00 0.00 C ATOM 140 CD GLU A 9 16.204 34.610 28.989 1.00 0.00 C ATOM 141 OE1 GLU A 9 16.455 35.478 28.115 1.00 0.00 O ATOM 142 OE2 GLU A 9 15.017 34.273 29.221 1.00 0.00 O1- ATOM 0 H GLU A 9 18.072 31.096 29.767 1.00 0.00 H new ATOM 0 HA GLU A 9 18.778 32.913 31.780 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.225 32.226 30.279 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.212 33.456 31.527 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.909 34.770 30.310 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.063 33.510 29.102 1.00 0.00 H new ATOM 149 N LEU A 10 16.653 30.553 32.795 1.00 0.00 N ATOM 150 CA LEU A 10 16.127 29.911 34.012 1.00 0.00 C ATOM 151 C LEU A 10 17.266 29.482 34.945 1.00 0.00 C ATOM 152 O LEU A 10 17.223 29.743 36.150 1.00 0.00 O ATOM 153 CB LEU A 10 15.260 28.683 33.667 1.00 0.00 C ATOM 154 CG LEU A 10 14.044 28.954 32.768 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.389 27.632 32.374 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.995 29.850 33.423 1.00 0.00 C ATOM 0 H LEU A 10 16.376 30.091 31.929 1.00 0.00 H new ATOM 0 HA LEU A 10 15.507 30.649 34.521 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.892 27.942 33.178 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.908 28.237 34.597 1.00 0.00 H new ATOM 0 HG LEU A 10 14.420 29.482 31.892 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.527 27.829 31.736 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.108 27.017 31.833 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.064 27.105 33.271 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.164 30.001 32.734 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.630 29.376 34.334 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.442 30.813 33.669 1.00 0.00 H new ATOM 168 N SER A 11 18.306 28.882 34.364 1.00 0.00 N ATOM 169 CA SER A 11 19.537 28.506 35.067 1.00 0.00 C ATOM 170 C SER A 11 20.209 29.707 35.743 1.00 0.00 C ATOM 171 O SER A 11 20.390 29.683 36.961 1.00 0.00 O ATOM 172 CB SER A 11 20.501 27.810 34.102 1.00 0.00 C ATOM 173 OG SER A 11 19.980 26.545 33.731 1.00 0.00 O ATOM 0 H SER A 11 18.318 28.639 33.374 1.00 0.00 H new ATOM 0 HA SER A 11 19.266 27.811 35.861 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.650 28.426 33.215 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.476 27.688 34.573 1.00 0.00 H new ATOM 0 HG SER A 11 19.299 26.663 33.036 1.00 0.00 H new ATOM 179 N CYS A 12 20.506 30.790 35.016 1.00 0.00 N ATOM 180 CA CYS A 12 21.130 31.978 35.614 1.00 0.00 C ATOM 181 C CYS A 12 20.235 32.653 36.678 1.00 0.00 C ATOM 182 O CYS A 12 20.730 33.048 37.736 1.00 0.00 O ATOM 183 CB CYS A 12 21.533 32.965 34.513 1.00 0.00 C ATOM 184 SG CYS A 12 22.740 32.338 33.307 1.00 0.00 S ATOM 0 H CYS A 12 20.325 30.869 34.015 1.00 0.00 H new ATOM 0 HA CYS A 12 22.025 31.649 36.142 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.635 33.271 33.977 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.945 33.859 34.982 1.00 0.00 H new ATOM 189 N ARG A 13 18.910 32.706 36.483 1.00 0.00 N ATOM 190 CA ARG A 13 17.959 33.258 37.458 1.00 0.00 C ATOM 191 C ARG A 13 17.905 32.477 38.780 1.00 0.00 C ATOM 192 O ARG A 13 17.628 33.082 39.819 1.00 0.00 O ATOM 193 CB ARG A 13 16.586 33.356 36.780 1.00 0.00 C ATOM 194 CG ARG A 13 16.527 34.513 35.758 1.00 0.00 C ATOM 195 CD ARG A 13 16.489 35.912 36.394 1.00 0.00 C ATOM 196 NE ARG A 13 15.314 36.043 37.267 1.00 0.00 N ATOM 197 CZ ARG A 13 15.122 36.909 38.245 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.959 37.871 38.496 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.063 36.822 38.994 1.00 0.00 N ATOM 0 H ARG A 13 18.463 32.362 35.633 1.00 0.00 H new ATOM 0 HA ARG A 13 18.301 34.250 37.754 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.362 32.416 36.276 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.817 33.502 37.538 1.00 0.00 H new ATOM 0 HG2 ARG A 13 17.395 34.448 35.101 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.643 34.386 35.132 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.399 36.082 36.969 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.458 36.673 35.614 1.00 0.00 H new ATOM 0 HE ARG A 13 14.554 35.384 37.097 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.800 37.977 37.928 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.775 38.520 39.261 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.379 36.084 38.827 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.916 37.492 39.749 1.00 0.00 H new ATOM 213 N SER A 14 18.284 31.193 38.781 1.00 0.00 N ATOM 214 CA SER A 14 18.484 30.420 40.020 1.00 0.00 C ATOM 215 C SER A 14 19.680 30.921 40.855 1.00 0.00 C ATOM 216 O SER A 14 19.663 30.825 42.086 1.00 0.00 O ATOM 217 CB SER A 14 18.613 28.918 39.723 1.00 0.00 C ATOM 218 OG SER A 14 19.911 28.556 39.283 1.00 0.00 O ATOM 0 H SER A 14 18.461 30.660 37.929 1.00 0.00 H new ATOM 0 HA SER A 14 17.592 30.578 40.627 1.00 0.00 H new ATOM 0 HB2 SER A 14 18.368 28.352 40.622 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.885 28.639 38.962 1.00 0.00 H new ATOM 0 HG SER A 14 19.978 28.692 38.315 1.00 0.00 H new ATOM 224 N LEU A 15 20.684 31.513 40.191 1.00 0.00 N ATOM 225 CA LEU A 15 21.857 32.183 40.775 1.00 0.00 C ATOM 226 C LEU A 15 21.629 33.694 41.006 1.00 0.00 C ATOM 227 O LEU A 15 22.479 34.372 41.592 1.00 0.00 O ATOM 228 CB LEU A 15 23.086 31.952 39.868 1.00 0.00 C ATOM 229 CG LEU A 15 23.296 30.518 39.340 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.572 30.460 38.499 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.402 29.484 40.460 1.00 0.00 C ATOM 0 H LEU A 15 20.700 31.539 39.171 1.00 0.00 H new ATOM 0 HA LEU A 15 22.032 31.744 41.757 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.008 32.622 39.012 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.978 32.245 40.422 1.00 0.00 H new ATOM 0 HG LEU A 15 22.420 30.272 38.740 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.717 29.446 38.128 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.484 31.146 37.656 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.426 30.747 39.113 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.549 28.494 40.028 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.248 29.729 41.103 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.485 29.490 41.049 1.00 0.00 H new ATOM 243 N GLY A 16 20.480 34.225 40.564 1.00 0.00 N ATOM 244 CA GLY A 16 20.016 35.598 40.789 1.00 0.00 C ATOM 245 C GLY A 16 20.202 36.590 39.629 1.00 0.00 C ATOM 246 O GLY A 16 19.797 37.740 39.793 1.00 0.00 O ATOM 0 H GLY A 16 19.817 33.680 40.013 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.956 35.562 41.039 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.536 35.994 41.662 1.00 0.00 H new ATOM 250 N LEU A 17 20.766 36.181 38.483 1.00 0.00 N ATOM 251 CA LEU A 17 21.147 37.077 37.370 1.00 0.00 C ATOM 252 C LEU A 17 20.673 36.590 35.981 1.00 0.00 C ATOM 253 O LEU A 17 20.015 35.558 35.865 1.00 0.00 O ATOM 254 CB LEU A 17 22.659 37.399 37.457 1.00 0.00 C ATOM 255 CG LEU A 17 23.662 36.369 36.901 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.089 36.879 37.106 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.572 35.005 37.580 1.00 0.00 C ATOM 0 H LEU A 17 20.976 35.201 38.296 1.00 0.00 H new ATOM 0 HA LEU A 17 20.604 38.015 37.488 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.828 38.341 36.936 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.903 37.567 38.506 1.00 0.00 H new ATOM 0 HG LEU A 17 23.411 36.248 35.847 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.796 36.149 36.712 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.216 37.826 36.582 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.274 37.026 38.170 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.306 34.330 37.139 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.774 35.115 38.645 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.572 34.595 37.441 1.00 0.00 H new ATOM 269 N LEU A 18 20.942 37.370 34.927 1.00 0.00 N ATOM 270 CA LEU A 18 20.468 37.116 33.559 1.00 0.00 C ATOM 271 C LEU A 18 21.275 36.048 32.815 1.00 0.00 C ATOM 272 O LEU A 18 22.413 35.751 33.175 1.00 0.00 O ATOM 273 CB LEU A 18 20.529 38.414 32.742 1.00 0.00 C ATOM 274 CG LEU A 18 19.628 39.536 33.266 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.035 40.851 32.609 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.167 39.229 32.952 1.00 0.00 C ATOM 0 H LEU A 18 21.508 38.215 35.002 1.00 0.00 H new ATOM 0 HA LEU A 18 19.447 36.747 33.659 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.559 38.770 32.725 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.251 38.193 31.711 1.00 0.00 H new ATOM 0 HG LEU A 18 19.741 39.615 34.347 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.397 41.655 32.978 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.074 41.072 32.851 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.924 40.767 31.528 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.537 40.034 33.330 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.037 39.142 31.873 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.882 38.291 33.428 1.00 0.00 H new ATOM 288 N GLY A 19 20.695 35.542 31.722 1.00 0.00 N ATOM 289 CA GLY A 19 21.321 34.587 30.799 1.00 0.00 C ATOM 290 C GLY A 19 21.360 35.089 29.349 1.00 0.00 C ATOM 291 O GLY A 19 20.325 35.466 28.783 1.00 0.00 O ATOM 0 H GLY A 19 19.746 35.793 31.445 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.338 34.381 31.133 1.00 0.00 H new ATOM 0 HA3 GLY A 19 20.776 33.644 30.836 1.00 0.00 H new ATOM 295 N LYS A 20 22.553 35.075 28.745 1.00 0.00 N ATOM 296 CA LYS A 20 22.822 35.441 27.341 1.00 0.00 C ATOM 297 C LYS A 20 23.666 34.382 26.631 1.00 0.00 C ATOM 298 O LYS A 20 24.443 33.663 27.255 1.00 0.00 O ATOM 299 CB LYS A 20 23.507 36.824 27.264 1.00 0.00 C ATOM 300 CG LYS A 20 22.729 37.973 27.930 1.00 0.00 C ATOM 301 CD LYS A 20 21.394 38.301 27.243 1.00 0.00 C ATOM 302 CE LYS A 20 20.491 39.026 28.243 1.00 0.00 C ATOM 303 NZ LYS A 20 19.144 39.308 27.684 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.400 34.796 29.240 1.00 0.00 H new ATOM 0 HA LYS A 20 21.863 35.495 26.825 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.490 36.752 27.730 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.669 37.075 26.216 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.537 37.713 28.971 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.353 38.867 27.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.564 38.926 26.366 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.914 37.387 26.895 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.389 38.420 29.143 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.962 39.963 28.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 18.568 39.800 28.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.237 39.909 26.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.682 38.413 27.423 1.00 0.00 H new ATOM 317 N CYS A 21 23.523 34.295 25.314 1.00 0.00 N ATOM 318 CA CYS A 21 24.380 33.488 24.455 1.00 0.00 C ATOM 319 C CYS A 21 25.682 34.239 24.111 1.00 0.00 C ATOM 320 O CYS A 21 25.639 35.432 23.794 1.00 0.00 O ATOM 321 CB CYS A 21 23.576 33.105 23.206 1.00 0.00 C ATOM 322 SG CYS A 21 24.333 31.820 22.186 1.00 0.00 S ATOM 0 H CYS A 21 22.794 34.793 24.804 1.00 0.00 H new ATOM 0 HA CYS A 21 24.688 32.578 24.970 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.587 32.768 23.516 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.432 33.997 22.596 1.00 0.00 H new ATOM 327 N ILE A 22 26.832 33.554 24.148 1.00 0.00 N ATOM 328 CA ILE A 22 28.140 34.092 23.744 1.00 0.00 C ATOM 329 C ILE A 22 28.810 33.093 22.788 1.00 0.00 C ATOM 330 O ILE A 22 29.488 32.144 23.195 1.00 0.00 O ATOM 331 CB ILE A 22 29.028 34.457 24.961 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.302 35.456 25.896 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.368 35.045 24.468 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.145 35.964 27.072 1.00 0.00 C ATOM 0 H ILE A 22 26.881 32.587 24.467 1.00 0.00 H new ATOM 0 HA ILE A 22 27.996 35.034 23.216 1.00 0.00 H new ATOM 0 HB ILE A 22 29.227 33.552 25.535 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.974 36.312 25.306 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.405 34.978 26.290 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.990 35.301 25.325 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.884 34.308 23.852 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.177 35.941 23.878 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.554 36.657 27.671 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.452 35.121 27.691 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.029 36.476 26.692 1.00 0.00 H new ATOM 346 N GLY A 23 28.580 33.291 21.491 1.00 0.00 N ATOM 347 CA GLY A 23 29.144 32.446 20.439 1.00 0.00 C ATOM 348 C GLY A 23 28.659 30.998 20.524 1.00 0.00 C ATOM 349 O GLY A 23 29.463 30.065 20.588 1.00 0.00 O ATOM 0 H GLY A 23 27.993 34.047 21.138 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.878 32.858 19.466 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.232 32.465 20.507 1.00 0.00 H new ATOM 353 N GLU A 24 27.337 30.807 20.511 1.00 0.00 N ATOM 354 CA GLU A 24 26.615 29.535 20.669 1.00 0.00 C ATOM 355 C GLU A 24 26.764 28.823 22.037 1.00 0.00 C ATOM 356 O GLU A 24 26.198 27.749 22.244 1.00 0.00 O ATOM 357 CB GLU A 24 26.881 28.603 19.479 1.00 0.00 C ATOM 358 CG GLU A 24 26.938 29.312 18.116 1.00 0.00 C ATOM 359 CD GLU A 24 25.736 30.223 17.853 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.611 29.697 17.663 1.00 0.00 O ATOM 361 OE2 GLU A 24 25.917 31.462 17.821 1.00 0.00 O1- ATOM 0 H GLU A 24 26.696 31.589 20.381 1.00 0.00 H new ATOM 0 HA GLU A 24 25.562 29.815 20.669 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.825 28.084 19.644 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.100 27.843 19.447 1.00 0.00 H new ATOM 0 HG2 GLU A 24 27.852 29.904 18.061 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.996 28.562 17.327 1.00 0.00 H new ATOM 368 N GLU A 25 27.479 29.427 22.989 1.00 0.00 N ATOM 369 CA GLU A 25 27.635 28.939 24.375 1.00 0.00 C ATOM 370 C GLU A 25 27.071 29.936 25.395 1.00 0.00 C ATOM 371 O GLU A 25 27.552 31.069 25.515 1.00 0.00 O ATOM 372 CB GLU A 25 29.109 28.629 24.659 1.00 0.00 C ATOM 373 CG GLU A 25 29.547 27.330 23.977 1.00 0.00 C ATOM 374 CD GLU A 25 31.064 27.176 23.950 1.00 0.00 C ATOM 375 OE1 GLU A 25 31.750 27.471 24.969 1.00 0.00 O ATOM 376 OE2 GLU A 25 31.575 26.729 22.905 1.00 0.00 O1- ATOM 0 H GLU A 25 27.984 30.297 22.818 1.00 0.00 H new ATOM 0 HA GLU A 25 27.058 28.020 24.479 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.730 29.453 24.308 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.265 28.548 25.735 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.107 26.481 24.500 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.163 27.310 22.957 1.00 0.00 H new ATOM 383 N CYS A 26 26.061 29.511 26.166 1.00 0.00 N ATOM 384 CA CYS A 26 25.424 30.339 27.195 1.00 0.00 C ATOM 385 C CYS A 26 26.367 30.766 28.334 1.00 0.00 C ATOM 386 O CYS A 26 27.247 30.000 28.744 1.00 0.00 O ATOM 387 CB CYS A 26 24.241 29.577 27.796 1.00 0.00 C ATOM 388 SG CYS A 26 22.834 29.297 26.686 1.00 0.00 S ATOM 0 H CYS A 26 25.661 28.576 26.091 1.00 0.00 H new ATOM 0 HA CYS A 26 25.105 31.253 26.693 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.598 28.610 28.149 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.887 30.125 28.669 1.00 0.00 H new ATOM 393 N ALA A 27 26.137 31.971 28.856 1.00 0.00 N ATOM 394 CA ALA A 27 26.805 32.552 30.017 1.00 0.00 C ATOM 395 C ALA A 27 25.851 33.458 30.829 1.00 0.00 C ATOM 396 O ALA A 27 24.841 33.937 30.302 1.00 0.00 O ATOM 397 CB ALA A 27 28.029 33.333 29.515 1.00 0.00 C ATOM 0 H ALA A 27 25.441 32.601 28.457 1.00 0.00 H new ATOM 0 HA ALA A 27 27.121 31.760 30.696 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.549 33.779 30.363 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.703 32.655 28.992 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.704 34.120 28.834 1.00 0.00 H new ATOM 403 N CYS A 28 26.181 33.705 32.099 1.00 0.00 N ATOM 404 CA CYS A 28 25.395 34.544 32.999 1.00 0.00 C ATOM 405 C CYS A 28 25.987 35.957 33.147 1.00 0.00 C ATOM 406 O CYS A 28 27.207 36.130 33.236 1.00 0.00 O ATOM 407 CB CYS A 28 25.216 33.849 34.354 1.00 0.00 C ATOM 408 SG CYS A 28 24.510 32.169 34.314 1.00 0.00 S ATOM 0 H CYS A 28 27.018 33.319 32.536 1.00 0.00 H new ATOM 0 HA CYS A 28 24.409 34.678 32.554 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.188 33.800 34.844 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.576 34.474 34.977 1.00 0.00 H new ATOM 413 N VAL A 29 25.121 36.970 33.208 1.00 0.00 N ATOM 414 CA VAL A 29 25.496 38.396 33.264 1.00 0.00 C ATOM 415 C VAL A 29 24.636 39.180 34.271 1.00 0.00 C ATOM 416 O VAL A 29 23.452 38.871 34.431 1.00 0.00 O ATOM 417 CB VAL A 29 25.457 39.077 31.872 1.00 0.00 C ATOM 418 CG1 VAL A 29 26.338 38.364 30.837 1.00 0.00 C ATOM 419 CG2 VAL A 29 24.046 39.211 31.281 1.00 0.00 C ATOM 0 H VAL A 29 24.112 36.824 33.220 1.00 0.00 H new ATOM 0 HA VAL A 29 26.529 38.418 33.611 1.00 0.00 H new ATOM 0 HB VAL A 29 25.848 40.075 32.069 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.271 38.885 29.882 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.373 38.364 31.179 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.996 37.336 30.714 1.00 0.00 H new ATOM 0 HG21 VAL A 29 24.104 39.697 30.307 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.604 38.221 31.167 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.427 39.810 31.949 1.00 0.00 H new ATOM 429 N PRO A 30 25.182 40.205 34.953 1.00 0.00 N ATOM 430 CA PRO A 30 24.409 41.065 35.847 1.00 0.00 C ATOM 431 C PRO A 30 23.596 42.120 35.075 1.00 0.00 C ATOM 432 O PRO A 30 23.853 42.416 33.900 1.00 0.00 O ATOM 433 CB PRO A 30 25.437 41.700 36.785 1.00 0.00 C ATOM 434 CG PRO A 30 26.662 41.829 35.892 1.00 0.00 C ATOM 435 CD PRO A 30 26.586 40.590 34.994 1.00 0.00 C ATOM 0 HA PRO A 30 23.662 40.497 36.402 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.103 42.668 37.158 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.633 41.074 37.655 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.637 42.749 35.308 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.583 41.846 36.475 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.959 40.810 33.994 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.200 39.782 35.392 1.00 0.00 H new ATOM 443 N TYR A 31 22.602 42.689 35.757 1.00 0.00 N ATOM 444 CA TYR A 31 21.702 43.739 35.260 1.00 0.00 C ATOM 445 C TYR A 31 22.396 45.072 34.947 1.00 0.00 C ATOM 446 O TYR A 31 21.995 45.722 33.949 1.00 0.00 O ATOM 447 CB TYR A 31 20.566 43.922 36.277 1.00 0.00 C ATOM 448 CG TYR A 31 19.629 42.731 36.369 1.00 0.00 C ATOM 449 CD1 TYR A 31 19.805 41.723 37.340 1.00 0.00 C ATOM 450 CD2 TYR A 31 18.569 42.631 35.449 1.00 0.00 C ATOM 451 CE1 TYR A 31 18.949 40.597 37.359 1.00 0.00 C ATOM 452 CE2 TYR A 31 17.693 41.536 35.492 1.00 0.00 C ATOM 453 CZ TYR A 31 17.898 40.496 36.425 1.00 0.00 C ATOM 454 OH TYR A 31 17.101 39.395 36.393 1.00 0.00 O ATOM 455 OXT TYR A 31 23.332 45.475 35.679 1.00 0.00 O1- ATOM 0 H TYR A 31 22.389 42.420 36.718 1.00 0.00 H new ATOM 0 HA TYR A 31 21.310 43.409 34.298 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.998 44.110 37.260 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.989 44.807 36.008 1.00 0.00 H new ATOM 0 HD1 TYR A 31 20.595 41.811 38.071 1.00 0.00 H new ATOM 0 HD2 TYR A 31 18.429 43.402 34.705 1.00 0.00 H new ATOM 0 HE1 TYR A 31 19.101 39.815 38.089 1.00 0.00 H new ATOM 0 HE2 TYR A 31 16.858 41.488 34.809 1.00 0.00 H new ATOM 0 HH TYR A 31 16.429 39.498 35.687 1.00 0.00 H new TER 465 TYR A 31