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+ -179:sc= 1.14 (180deg=1.14) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 74:sc= 0.0128 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 25.788 28.231 15.274 1.00 0.00 N ATOM 2 CA ALA A 1 24.398 28.329 15.782 1.00 0.00 C ATOM 3 C ALA A 1 24.359 29.006 17.158 1.00 0.00 C ATOM 4 O ALA A 1 25.413 29.213 17.762 1.00 0.00 O ATOM 5 CB ALA A 1 23.740 26.942 15.824 1.00 0.00 C ATOM 0 H1 ALA A 1 25.784 27.785 14.335 1.00 0.00 H new ATOM 0 H2 ALA A 1 26.200 29.183 15.203 1.00 0.00 H new ATOM 0 H3 ALA A 1 26.357 27.656 15.928 1.00 0.00 H new ATOM 0 HA ALA A 1 23.827 28.953 15.094 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.721 27.034 16.199 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.720 26.518 14.820 1.00 0.00 H new ATOM 0 HB3 ALA A 1 24.311 26.288 16.483 1.00 0.00 H new ATOM 13 N PHE A 2 23.160 29.337 17.657 1.00 0.00 N ATOM 14 CA PHE A 2 22.912 29.828 19.022 1.00 0.00 C ATOM 15 C PHE A 2 22.539 28.701 20.011 1.00 0.00 C ATOM 16 O PHE A 2 22.283 27.555 19.635 1.00 0.00 O ATOM 17 CB PHE A 2 21.833 30.928 18.998 1.00 0.00 C ATOM 18 CG PHE A 2 22.212 32.169 18.209 1.00 0.00 C ATOM 19 CD1 PHE A 2 22.905 33.214 18.846 1.00 0.00 C ATOM 20 CD2 PHE A 2 21.876 32.292 16.848 1.00 0.00 C ATOM 21 CE1 PHE A 2 23.273 34.367 18.128 1.00 0.00 C ATOM 22 CE2 PHE A 2 22.250 33.442 16.127 1.00 0.00 C ATOM 23 CZ PHE A 2 22.954 34.478 16.765 1.00 0.00 C ATOM 0 H PHE A 2 22.306 29.268 17.103 1.00 0.00 H new ATOM 0 HA PHE A 2 23.847 30.251 19.389 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.918 30.512 18.577 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.608 31.220 20.024 1.00 0.00 H new ATOM 0 HD1 PHE A 2 23.156 33.131 19.893 1.00 0.00 H new ATOM 0 HD2 PHE A 2 21.329 31.502 16.355 1.00 0.00 H new ATOM 0 HE1 PHE A 2 23.801 35.167 18.626 1.00 0.00 H new ATOM 0 HE2 PHE A 2 21.995 33.528 15.081 1.00 0.00 H new ATOM 0 HZ PHE A 2 23.248 35.356 16.209 1.00 0.00 H new ATOM 33 N CYS A 3 22.523 29.049 21.298 1.00 0.00 N ATOM 34 CA CYS A 3 22.221 28.183 22.438 1.00 0.00 C ATOM 35 C CYS A 3 20.716 28.086 22.785 1.00 0.00 C ATOM 36 O CYS A 3 19.890 28.842 22.260 1.00 0.00 O ATOM 37 CB CYS A 3 23.011 28.758 23.625 1.00 0.00 C ATOM 38 SG CYS A 3 22.276 30.188 24.483 1.00 0.00 S ATOM 0 H CYS A 3 22.734 30.003 21.590 1.00 0.00 H new ATOM 0 HA CYS A 3 22.507 27.160 22.192 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.156 27.961 24.355 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.999 29.047 23.268 1.00 0.00 H new ATOM 43 N ASN A 4 20.361 27.216 23.744 1.00 0.00 N ATOM 44 CA ASN A 4 19.033 27.181 24.381 1.00 0.00 C ATOM 45 C ASN A 4 18.868 28.337 25.394 1.00 0.00 C ATOM 46 O ASN A 4 18.795 28.129 26.609 1.00 0.00 O ATOM 47 CB ASN A 4 18.776 25.808 25.031 1.00 0.00 C ATOM 48 CG ASN A 4 18.421 24.750 24.011 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.248 23.947 23.601 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.192 24.750 23.560 1.00 0.00 N ATOM 0 H ASN A 4 20.998 26.506 24.105 1.00 0.00 H new ATOM 0 HA ASN A 4 18.279 27.325 23.607 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.664 25.496 25.581 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.967 25.897 25.756 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.908 24.072 22.853 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.518 25.428 23.916 1.00 0.00 H new ATOM 57 N LEU A 5 18.811 29.569 24.883 1.00 0.00 N ATOM 58 CA LEU A 5 18.777 30.804 25.656 1.00 0.00 C ATOM 59 C LEU A 5 17.713 30.788 26.765 1.00 0.00 C ATOM 60 O LEU A 5 18.050 31.041 27.917 1.00 0.00 O ATOM 61 CB LEU A 5 18.593 31.969 24.664 1.00 0.00 C ATOM 62 CG LEU A 5 18.511 33.358 25.317 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.784 33.711 26.085 1.00 0.00 C ATOM 64 CD2 LEU A 5 18.293 34.420 24.240 1.00 0.00 C ATOM 0 H LEU A 5 18.786 29.736 23.877 1.00 0.00 H new ATOM 0 HA LEU A 5 19.716 30.925 26.195 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.423 31.962 23.958 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.683 31.798 24.088 1.00 0.00 H new ATOM 0 HG LEU A 5 17.678 33.333 26.019 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.679 34.701 26.529 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.949 32.976 26.873 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.634 33.708 25.402 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.235 35.404 24.706 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.125 34.400 23.536 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.363 34.215 23.709 1.00 0.00 H new ATOM 76 N ARG A 6 16.461 30.419 26.464 1.00 0.00 N ATOM 77 CA ARG A 6 15.366 30.400 27.455 1.00 0.00 C ATOM 78 C ARG A 6 15.626 29.428 28.607 1.00 0.00 C ATOM 79 O ARG A 6 15.352 29.759 29.756 1.00 0.00 O ATOM 80 CB ARG A 6 14.031 30.103 26.743 1.00 0.00 C ATOM 81 CG ARG A 6 12.785 30.075 27.658 1.00 0.00 C ATOM 82 CD ARG A 6 12.635 31.271 28.616 1.00 0.00 C ATOM 83 NE ARG A 6 12.869 32.559 27.944 1.00 0.00 N ATOM 84 CZ ARG A 6 12.010 33.278 27.250 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.745 32.981 27.152 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 12.426 34.330 26.616 1.00 0.00 N ATOM 0 H ARG A 6 16.175 30.125 25.530 1.00 0.00 H new ATOM 0 HA ARG A 6 15.311 31.387 27.914 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.876 30.855 25.969 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.113 29.140 26.240 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.896 30.023 27.029 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.812 29.160 28.250 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.634 31.265 29.046 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.338 31.162 29.442 1.00 0.00 H new ATOM 0 HE ARG A 6 13.811 32.942 28.025 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.376 32.157 27.626 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.123 33.573 26.601 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.410 34.594 26.657 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.769 34.893 26.076 1.00 0.00 H new ATOM 100 N ARG A 7 16.204 28.255 28.331 1.00 0.00 N ATOM 101 CA ARG A 7 16.594 27.292 29.380 1.00 0.00 C ATOM 102 C ARG A 7 17.713 27.840 30.271 1.00 0.00 C ATOM 103 O ARG A 7 17.686 27.639 31.484 1.00 0.00 O ATOM 104 CB ARG A 7 17.010 25.947 28.771 1.00 0.00 C ATOM 105 CG ARG A 7 15.895 25.263 27.973 1.00 0.00 C ATOM 106 CD ARG A 7 16.369 23.866 27.563 1.00 0.00 C ATOM 107 NE ARG A 7 15.365 23.179 26.739 1.00 0.00 N ATOM 108 CZ ARG A 7 15.610 22.303 25.784 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.805 21.874 25.491 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.645 21.821 25.065 1.00 0.00 N ATOM 0 H ARG A 7 16.416 27.942 27.383 1.00 0.00 H new ATOM 0 HA ARG A 7 15.716 27.133 30.006 1.00 0.00 H new ATOM 0 HB2 ARG A 7 17.869 26.103 28.118 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.334 25.281 29.570 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.989 25.193 28.574 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.647 25.852 27.090 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.304 23.946 27.009 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.577 23.274 28.455 1.00 0.00 H new ATOM 0 HE ARG A 7 14.386 23.400 26.923 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.612 22.217 26.012 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.933 21.195 24.741 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.684 22.119 25.235 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.846 21.144 24.329 1.00 0.00 H new ATOM 124 N CYS A 8 18.668 28.559 29.689 1.00 0.00 N ATOM 125 CA CYS A 8 19.773 29.177 30.385 1.00 0.00 C ATOM 126 C CYS A 8 19.384 30.444 31.168 1.00 0.00 C ATOM 127 O CYS A 8 19.943 30.686 32.234 1.00 0.00 O ATOM 128 CB CYS A 8 20.803 29.443 29.302 1.00 0.00 C ATOM 129 SG CYS A 8 21.615 27.931 28.726 1.00 0.00 S ATOM 0 H CYS A 8 18.687 28.729 28.683 1.00 0.00 H new ATOM 0 HA CYS A 8 20.160 28.526 31.169 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.319 29.935 28.458 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.556 30.133 29.684 1.00 0.00 H new ATOM 134 N GLU A 9 18.389 31.215 30.720 1.00 0.00 N ATOM 135 CA GLU A 9 17.799 32.317 31.497 1.00 0.00 C ATOM 136 C GLU A 9 17.270 31.811 32.858 1.00 0.00 C ATOM 137 O GLU A 9 17.576 32.400 33.899 1.00 0.00 O ATOM 138 CB GLU A 9 16.690 33.005 30.674 1.00 0.00 C ATOM 139 CG GLU A 9 17.230 33.901 29.538 1.00 0.00 C ATOM 140 CD GLU A 9 16.132 34.678 28.789 1.00 0.00 C ATOM 141 OE1 GLU A 9 14.947 34.264 28.777 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.422 35.736 28.179 1.00 0.00 O1- ATOM 0 H GLU A 9 17.964 31.094 29.801 1.00 0.00 H new ATOM 0 HA GLU A 9 18.572 33.055 31.709 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.040 32.242 30.246 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.075 33.609 31.341 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.945 34.610 29.955 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.775 33.281 28.826 1.00 0.00 H new ATOM 149 N LEU A 10 16.580 30.660 32.874 1.00 0.00 N ATOM 150 CA LEU A 10 16.124 29.984 34.101 1.00 0.00 C ATOM 151 C LEU A 10 17.299 29.504 34.964 1.00 0.00 C ATOM 152 O LEU A 10 17.298 29.712 36.177 1.00 0.00 O ATOM 153 CB LEU A 10 15.216 28.786 33.752 1.00 0.00 C ATOM 154 CG LEU A 10 13.998 29.144 32.887 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.324 27.883 32.346 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.965 29.957 33.665 1.00 0.00 C ATOM 0 H LEU A 10 16.319 30.164 32.022 1.00 0.00 H new ATOM 0 HA LEU A 10 15.559 30.716 34.678 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.810 28.036 33.229 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.867 28.328 34.678 1.00 0.00 H new ATOM 0 HG LEU A 10 14.371 29.749 32.060 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.464 28.163 31.737 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.034 27.324 31.737 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.992 27.262 33.178 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.120 30.189 33.016 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.617 29.379 34.521 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.420 30.884 34.014 1.00 0.00 H new ATOM 168 N SER A 11 18.322 28.910 34.348 1.00 0.00 N ATOM 169 CA SER A 11 19.546 28.496 35.058 1.00 0.00 C ATOM 170 C SER A 11 20.289 29.671 35.712 1.00 0.00 C ATOM 171 O SER A 11 20.780 29.534 36.831 1.00 0.00 O ATOM 172 CB SER A 11 20.507 27.760 34.123 1.00 0.00 C ATOM 173 OG SER A 11 19.934 26.554 33.653 1.00 0.00 O ATOM 0 H SER A 11 18.332 28.701 33.350 1.00 0.00 H new ATOM 0 HA SER A 11 19.212 27.826 35.850 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.759 28.400 33.278 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.437 27.544 34.648 1.00 0.00 H new ATOM 0 HG SER A 11 19.250 26.757 32.981 1.00 0.00 H new ATOM 179 N CYS A 12 20.341 30.843 35.072 1.00 0.00 N ATOM 180 CA CYS A 12 20.900 32.054 35.677 1.00 0.00 C ATOM 181 C CYS A 12 19.987 32.655 36.765 1.00 0.00 C ATOM 182 O CYS A 12 20.493 33.258 37.714 1.00 0.00 O ATOM 183 CB CYS A 12 21.238 33.068 34.579 1.00 0.00 C ATOM 184 SG CYS A 12 22.500 32.499 33.403 1.00 0.00 S ATOM 0 H CYS A 12 19.997 30.978 34.121 1.00 0.00 H new ATOM 0 HA CYS A 12 21.819 31.780 36.195 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.328 33.309 34.030 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.582 33.991 35.046 1.00 0.00 H new ATOM 189 N ARG A 13 18.661 32.423 36.725 1.00 0.00 N ATOM 190 CA ARG A 13 17.740 32.804 37.814 1.00 0.00 C ATOM 191 C ARG A 13 18.124 32.110 39.121 1.00 0.00 C ATOM 192 O ARG A 13 18.160 32.768 40.158 1.00 0.00 O ATOM 193 CB ARG A 13 16.285 32.498 37.407 1.00 0.00 C ATOM 194 CG ARG A 13 15.208 33.281 38.182 1.00 0.00 C ATOM 195 CD ARG A 13 15.018 32.950 39.673 1.00 0.00 C ATOM 196 NE ARG A 13 14.822 31.510 39.940 1.00 0.00 N ATOM 197 CZ ARG A 13 15.028 30.869 41.081 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.536 31.449 42.133 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.716 29.612 41.189 1.00 0.00 N ATOM 0 H ARG A 13 18.198 31.967 35.939 1.00 0.00 H new ATOM 0 HA ARG A 13 17.821 33.877 37.987 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.170 32.709 36.344 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.104 31.432 37.542 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.442 34.343 38.101 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.253 33.126 37.679 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.889 33.298 40.228 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.158 33.501 40.052 1.00 0.00 H new ATOM 0 HE ARG A 13 14.491 30.946 39.158 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.792 32.436 42.098 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.677 30.916 42.991 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.312 29.117 40.394 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.876 29.121 42.069 1.00 0.00 H new ATOM 213 N SER A 14 18.538 30.842 39.075 1.00 0.00 N ATOM 214 CA SER A 14 19.056 30.106 40.244 1.00 0.00 C ATOM 215 C SER A 14 20.286 30.778 40.880 1.00 0.00 C ATOM 216 O SER A 14 20.545 30.576 42.065 1.00 0.00 O ATOM 217 CB SER A 14 19.435 28.668 39.859 1.00 0.00 C ATOM 218 OG SER A 14 18.398 28.005 39.152 1.00 0.00 O ATOM 0 H SER A 14 18.525 30.286 38.220 1.00 0.00 H new ATOM 0 HA SER A 14 18.248 30.107 40.976 1.00 0.00 H new ATOM 0 HB2 SER A 14 20.336 28.685 39.246 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.674 28.104 40.761 1.00 0.00 H new ATOM 0 HG SER A 14 18.685 27.095 38.927 1.00 0.00 H new ATOM 224 N LEU A 15 21.029 31.598 40.120 1.00 0.00 N ATOM 225 CA LEU A 15 22.183 32.384 40.579 1.00 0.00 C ATOM 226 C LEU A 15 21.860 33.871 40.852 1.00 0.00 C ATOM 227 O LEU A 15 22.704 34.589 41.394 1.00 0.00 O ATOM 228 CB LEU A 15 23.318 32.263 39.545 1.00 0.00 C ATOM 229 CG LEU A 15 23.638 30.837 39.064 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.850 30.887 38.138 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.921 29.871 40.214 1.00 0.00 C ATOM 0 H LEU A 15 20.833 31.736 39.129 1.00 0.00 H new ATOM 0 HA LEU A 15 22.489 31.969 41.539 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.059 32.869 38.677 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.223 32.692 39.975 1.00 0.00 H new ATOM 0 HG LEU A 15 22.758 30.463 38.541 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.085 29.881 37.792 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.627 31.523 37.281 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.705 31.293 38.679 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.140 28.882 39.813 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.777 30.228 40.787 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.048 29.814 40.864 1.00 0.00 H new ATOM 243 N GLY A 16 20.662 34.343 40.498 1.00 0.00 N ATOM 244 CA GLY A 16 20.173 35.701 40.763 1.00 0.00 C ATOM 245 C GLY A 16 20.553 36.749 39.710 1.00 0.00 C ATOM 246 O GLY A 16 20.815 37.894 40.086 1.00 0.00 O ATOM 0 H GLY A 16 19.980 33.770 40.001 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.087 35.669 40.845 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.556 36.026 41.730 1.00 0.00 H new ATOM 250 N LEU A 17 20.638 36.370 38.426 1.00 0.00 N ATOM 251 CA LEU A 17 20.888 37.277 37.293 1.00 0.00 C ATOM 252 C LEU A 17 20.348 36.718 35.951 1.00 0.00 C ATOM 253 O LEU A 17 19.707 35.661 35.922 1.00 0.00 O ATOM 254 CB LEU A 17 22.381 37.682 37.255 1.00 0.00 C ATOM 255 CG LEU A 17 23.394 36.665 36.708 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.795 37.279 36.737 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.453 35.367 37.513 1.00 0.00 C ATOM 0 H LEU A 17 20.532 35.397 38.138 1.00 0.00 H new ATOM 0 HA LEU A 17 20.316 38.192 37.447 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.465 38.590 36.658 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.682 37.939 38.270 1.00 0.00 H new ATOM 0 HG LEU A 17 23.064 36.425 35.697 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.516 36.559 36.349 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.811 38.177 36.120 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.057 37.539 37.763 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.189 34.697 37.069 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.738 35.589 38.541 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.474 34.888 37.503 1.00 0.00 H new ATOM 269 N LEU A 18 20.551 37.443 34.843 1.00 0.00 N ATOM 270 CA LEU A 18 20.068 37.074 33.503 1.00 0.00 C ATOM 271 C LEU A 18 21.018 36.122 32.766 1.00 0.00 C ATOM 272 O LEU A 18 22.165 35.937 33.169 1.00 0.00 O ATOM 273 CB LEU A 18 19.839 38.340 32.660 1.00 0.00 C ATOM 274 CG LEU A 18 18.866 39.350 33.285 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.978 40.663 32.527 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.408 38.895 33.282 1.00 0.00 C ATOM 0 H LEU A 18 21.067 38.323 34.852 1.00 0.00 H new ATOM 0 HA LEU A 18 19.128 36.541 33.642 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.798 38.831 32.496 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.460 38.046 31.681 1.00 0.00 H new ATOM 0 HG LEU A 18 19.151 39.456 34.332 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.292 41.392 32.959 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.999 41.038 32.598 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.723 40.501 31.480 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.786 39.664 33.740 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.081 38.728 32.256 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.315 37.968 33.848 1.00 0.00 H new ATOM 288 N GLY A 19 20.544 35.550 31.655 1.00 0.00 N ATOM 289 CA GLY A 19 21.316 34.644 30.781 1.00 0.00 C ATOM 290 C GLY A 19 21.466 35.115 29.325 1.00 0.00 C ATOM 291 O GLY A 19 20.551 35.730 28.782 1.00 0.00 O ATOM 0 H GLY A 19 19.591 35.704 31.326 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.310 34.512 31.208 1.00 0.00 H new ATOM 0 HA3 GLY A 19 20.835 33.666 30.783 1.00 0.00 H new ATOM 295 N LYS A 20 22.608 34.804 28.691 1.00 0.00 N ATOM 296 CA LYS A 20 22.955 35.026 27.263 1.00 0.00 C ATOM 297 C LYS A 20 23.692 33.821 26.657 1.00 0.00 C ATOM 298 O LYS A 20 24.223 32.984 27.390 1.00 0.00 O ATOM 299 CB LYS A 20 23.836 36.284 27.103 1.00 0.00 C ATOM 300 CG LYS A 20 23.231 37.574 27.668 1.00 0.00 C ATOM 301 CD LYS A 20 21.949 38.054 26.970 1.00 0.00 C ATOM 302 CE LYS A 20 21.232 38.984 27.947 1.00 0.00 C ATOM 303 NZ LYS A 20 19.957 39.509 27.408 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.375 34.357 29.193 1.00 0.00 H new ATOM 0 HA LYS A 20 22.014 35.163 26.730 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.793 36.104 27.593 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.044 36.432 26.043 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.015 37.423 28.726 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.978 38.365 27.605 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.187 38.577 26.043 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.314 37.209 26.705 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.035 38.447 28.875 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.888 39.819 28.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.514 40.133 28.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.143 40.046 26.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.317 38.717 27.196 1.00 0.00 H new ATOM 317 N CYS A 21 23.759 33.740 25.326 1.00 0.00 N ATOM 318 CA CYS A 21 24.560 32.728 24.624 1.00 0.00 C ATOM 319 C CYS A 21 26.042 33.118 24.440 1.00 0.00 C ATOM 320 O CYS A 21 26.390 34.296 24.346 1.00 0.00 O ATOM 321 CB CYS A 21 23.961 32.422 23.243 1.00 0.00 C ATOM 322 SG CYS A 21 22.273 31.768 23.196 1.00 0.00 S ATOM 0 H CYS A 21 23.260 34.374 24.702 1.00 0.00 H new ATOM 0 HA CYS A 21 24.530 31.847 25.265 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.984 33.339 22.655 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.614 31.707 22.743 1.00 0.00 H new ATOM 327 N ILE A 22 26.897 32.100 24.316 1.00 0.00 N ATOM 328 CA ILE A 22 28.299 32.146 23.874 1.00 0.00 C ATOM 329 C ILE A 22 28.467 30.961 22.910 1.00 0.00 C ATOM 330 O ILE A 22 28.714 29.821 23.310 1.00 0.00 O ATOM 331 CB ILE A 22 29.311 32.126 25.048 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.115 33.366 25.954 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.750 32.083 24.489 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.175 33.547 27.049 1.00 0.00 C ATOM 0 H ILE A 22 26.608 31.147 24.538 1.00 0.00 H new ATOM 0 HA ILE A 22 28.520 33.090 23.376 1.00 0.00 H new ATOM 0 HB ILE A 22 29.138 31.236 25.653 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.107 34.257 25.327 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.135 33.300 26.426 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.461 32.069 25.315 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.879 31.185 23.884 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.927 32.964 23.873 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.950 34.442 27.629 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.171 32.678 27.707 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.158 33.650 26.590 1.00 0.00 H new ATOM 346 N GLY A 23 28.260 31.215 21.619 1.00 0.00 N ATOM 347 CA GLY A 23 28.145 30.159 20.610 1.00 0.00 C ATOM 348 C GLY A 23 26.890 29.305 20.842 1.00 0.00 C ATOM 349 O GLY A 23 25.794 29.853 20.980 1.00 0.00 O ATOM 0 H GLY A 23 28.167 32.158 21.241 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.106 30.605 19.616 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.031 29.525 20.641 1.00 0.00 H new ATOM 353 N GLU A 24 27.048 27.980 20.898 1.00 0.00 N ATOM 354 CA GLU A 24 26.000 27.020 21.288 1.00 0.00 C ATOM 355 C GLU A 24 25.870 26.802 22.819 1.00 0.00 C ATOM 356 O GLU A 24 24.961 26.101 23.277 1.00 0.00 O ATOM 357 CB GLU A 24 26.236 25.678 20.567 1.00 0.00 C ATOM 358 CG GLU A 24 26.135 25.748 19.030 1.00 0.00 C ATOM 359 CD GLU A 24 27.391 26.252 18.302 1.00 0.00 C ATOM 360 OE1 GLU A 24 28.508 26.251 18.870 1.00 0.00 O ATOM 361 OE2 GLU A 24 27.280 26.652 17.114 1.00 0.00 O1- ATOM 0 H GLU A 24 27.933 27.528 20.667 1.00 0.00 H new ATOM 0 HA GLU A 24 25.051 27.457 20.979 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.224 25.305 20.836 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.510 24.952 20.933 1.00 0.00 H new ATOM 0 HG2 GLU A 24 25.894 24.753 18.654 1.00 0.00 H new ATOM 0 HG3 GLU A 24 25.300 26.398 18.768 1.00 0.00 H new ATOM 368 N GLU A 25 26.754 27.399 23.624 1.00 0.00 N ATOM 369 CA GLU A 25 26.735 27.387 25.099 1.00 0.00 C ATOM 370 C GLU A 25 26.162 28.687 25.692 1.00 0.00 C ATOM 371 O GLU A 25 25.820 29.621 24.967 1.00 0.00 O ATOM 372 CB GLU A 25 28.157 27.128 25.630 1.00 0.00 C ATOM 373 CG GLU A 25 28.644 25.694 25.394 1.00 0.00 C ATOM 374 CD GLU A 25 27.773 24.628 26.071 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.372 24.787 27.250 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.476 23.600 25.420 1.00 0.00 O1- ATOM 0 H GLU A 25 27.541 27.930 23.252 1.00 0.00 H new ATOM 0 HA GLU A 25 26.072 26.582 25.416 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.848 27.822 25.151 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.182 27.341 26.699 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.671 25.501 24.322 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.666 25.602 25.761 1.00 0.00 H new ATOM 383 N CYS A 26 26.054 28.754 27.022 1.00 0.00 N ATOM 384 CA CYS A 26 25.473 29.877 27.760 1.00 0.00 C ATOM 385 C CYS A 26 26.443 30.513 28.773 1.00 0.00 C ATOM 386 O CYS A 26 27.422 29.891 29.204 1.00 0.00 O ATOM 387 CB CYS A 26 24.223 29.369 28.480 1.00 0.00 C ATOM 388 SG CYS A 26 22.969 28.636 27.404 1.00 0.00 S ATOM 0 H CYS A 26 26.379 28.005 27.633 1.00 0.00 H new ATOM 0 HA CYS A 26 25.233 30.663 27.044 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.524 28.628 29.220 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.773 30.199 29.025 1.00 0.00 H new ATOM 393 N ALA A 27 26.127 31.739 29.195 1.00 0.00 N ATOM 394 CA ALA A 27 26.755 32.456 30.305 1.00 0.00 C ATOM 395 C ALA A 27 25.768 33.450 30.951 1.00 0.00 C ATOM 396 O ALA A 27 24.833 33.924 30.300 1.00 0.00 O ATOM 397 CB ALA A 27 28.013 33.171 29.802 1.00 0.00 C ATOM 0 H ALA A 27 25.390 32.285 28.749 1.00 0.00 H new ATOM 0 HA ALA A 27 27.041 31.740 31.075 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.482 33.706 30.628 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.712 32.438 29.401 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.741 33.879 29.019 1.00 0.00 H new ATOM 403 N CYS A 28 25.978 33.778 32.226 1.00 0.00 N ATOM 404 CA CYS A 28 25.124 34.702 32.971 1.00 0.00 C ATOM 405 C CYS A 28 25.665 36.146 32.967 1.00 0.00 C ATOM 406 O CYS A 28 26.879 36.371 32.932 1.00 0.00 O ATOM 407 CB CYS A 28 24.886 34.153 34.379 1.00 0.00 C ATOM 408 SG CYS A 28 24.248 32.454 34.459 1.00 0.00 S ATOM 0 H CYS A 28 26.753 33.406 32.775 1.00 0.00 H new ATOM 0 HA CYS A 28 24.160 34.769 32.466 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.825 34.196 34.930 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.184 34.810 34.893 1.00 0.00 H new ATOM 413 N VAL A 29 24.759 37.127 33.013 1.00 0.00 N ATOM 414 CA VAL A 29 25.032 38.577 32.875 1.00 0.00 C ATOM 415 C VAL A 29 24.157 39.432 33.814 1.00 0.00 C ATOM 416 O VAL A 29 23.045 39.020 34.153 1.00 0.00 O ATOM 417 CB VAL A 29 24.862 39.061 31.414 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.702 38.253 30.418 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.404 39.081 30.941 1.00 0.00 C ATOM 0 H VAL A 29 23.768 36.933 33.154 1.00 0.00 H new ATOM 0 HA VAL A 29 26.073 38.712 33.167 1.00 0.00 H new ATOM 0 HB VAL A 29 25.227 40.088 31.432 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.542 38.638 29.411 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.757 38.341 30.677 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.405 37.205 30.458 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.361 39.430 29.909 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.988 38.075 31.001 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.825 39.752 31.576 1.00 0.00 H new ATOM 429 N PRO A 30 24.620 40.625 34.244 1.00 0.00 N ATOM 430 CA PRO A 30 23.845 41.516 35.110 1.00 0.00 C ATOM 431 C PRO A 30 22.622 42.150 34.418 1.00 0.00 C ATOM 432 O PRO A 30 22.564 42.280 33.188 1.00 0.00 O ATOM 433 CB PRO A 30 24.841 42.577 35.594 1.00 0.00 C ATOM 434 CG PRO A 30 25.877 42.639 34.475 1.00 0.00 C ATOM 435 CD PRO A 30 25.944 41.188 34.002 1.00 0.00 C ATOM 0 HA PRO A 30 23.407 40.953 35.934 1.00 0.00 H new ATOM 0 HB2 PRO A 30 24.356 43.542 35.745 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.295 42.296 36.544 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.570 43.312 33.675 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.843 42.993 34.836 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.204 41.134 32.945 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.709 40.635 34.547 1.00 0.00 H new ATOM 443 N TYR A 31 21.661 42.585 35.241 1.00 0.00 N ATOM 444 CA TYR A 31 20.431 43.295 34.852 1.00 0.00 C ATOM 445 C TYR A 31 20.707 44.676 34.234 1.00 0.00 C ATOM 446 O TYR A 31 20.127 45.009 33.175 1.00 0.00 O ATOM 447 CB TYR A 31 19.526 43.421 36.090 1.00 0.00 C ATOM 448 CG TYR A 31 19.161 42.133 36.818 1.00 0.00 C ATOM 449 CD1 TYR A 31 19.750 41.823 38.061 1.00 0.00 C ATOM 450 CD2 TYR A 31 18.171 41.280 36.291 1.00 0.00 C ATOM 451 CE1 TYR A 31 19.335 40.680 38.776 1.00 0.00 C ATOM 452 CE2 TYR A 31 17.750 40.138 37.004 1.00 0.00 C ATOM 453 CZ TYR A 31 18.324 39.842 38.259 1.00 0.00 C ATOM 454 OH TYR A 31 17.918 38.755 38.972 1.00 0.00 O ATOM 455 OXT TYR A 31 21.540 45.418 34.810 1.00 0.00 O1- ATOM 0 H TYR A 31 21.721 42.445 36.250 1.00 0.00 H new ATOM 0 HA TYR A 31 19.934 42.715 34.075 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.017 44.084 36.802 1.00 0.00 H new ATOM 0 HB3 TYR A 31 18.601 43.910 35.784 1.00 0.00 H new ATOM 0 HD1 TYR A 31 20.520 42.462 38.467 1.00 0.00 H new ATOM 0 HD2 TYR A 31 17.730 41.503 35.331 1.00 0.00 H new ATOM 0 HE1 TYR A 31 19.794 40.445 39.725 1.00 0.00 H new ATOM 0 HE2 TYR A 31 16.990 39.492 36.590 1.00 0.00 H new ATOM 0 HH TYR A 31 17.215 38.284 38.478 1.00 0.00 H new TER 465 TYR A 31