USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 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 GLY N :NH3+ -149:sc= 0.0256 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.49 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 13 SER OG : rot 103:sc= 1.29 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 1.19 (180deg=1.14) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 31.682 17.360 11.330 1.00 0.00 N ATOM 2 CA GLY A 1 33.056 17.019 11.740 1.00 0.00 C ATOM 3 C GLY A 1 33.904 16.696 10.522 1.00 0.00 C ATOM 4 O GLY A 1 33.795 17.405 9.528 1.00 0.00 O ATOM 0 H1 GLY A 1 31.279 18.045 12.001 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.697 17.777 10.377 1.00 0.00 H new ATOM 0 H3 GLY A 1 31.098 16.499 11.322 1.00 0.00 H new ATOM 0 HA2 GLY A 1 33.497 17.852 12.288 1.00 0.00 H new ATOM 0 HA3 GLY A 1 33.040 16.165 12.417 1.00 0.00 H new ATOM 10 N SER A 2 34.771 15.679 10.492 1.00 0.00 N ATOM 11 CA SER A 2 35.048 14.604 11.464 1.00 0.00 C ATOM 12 C SER A 2 33.857 13.709 11.846 1.00 0.00 C ATOM 13 O SER A 2 32.690 14.087 11.709 1.00 0.00 O ATOM 14 CB SER A 2 35.803 15.132 12.694 1.00 0.00 C ATOM 15 OG SER A 2 34.901 15.560 13.695 1.00 0.00 O ATOM 0 H SER A 2 35.378 15.573 9.679 1.00 0.00 H new ATOM 0 HA SER A 2 35.703 13.922 10.922 1.00 0.00 H new ATOM 0 HB2 SER A 2 36.450 14.350 13.092 1.00 0.00 H new ATOM 0 HB3 SER A 2 36.448 15.961 12.402 1.00 0.00 H new ATOM 0 HG SER A 2 35.404 15.890 14.469 1.00 0.00 H new ATOM 21 N ALA A 3 34.151 12.522 12.378 1.00 0.00 N ATOM 22 CA ALA A 3 33.152 11.578 12.887 1.00 0.00 C ATOM 23 C ALA A 3 32.742 11.834 14.360 1.00 0.00 C ATOM 24 O ALA A 3 32.241 10.924 15.024 1.00 0.00 O ATOM 25 CB ALA A 3 33.675 10.156 12.631 1.00 0.00 C ATOM 0 H ALA A 3 35.108 12.182 12.469 1.00 0.00 H new ATOM 0 HA ALA A 3 32.216 11.722 12.348 1.00 0.00 H new ATOM 0 HB1 ALA A 3 32.951 9.430 13.000 1.00 0.00 H new ATOM 0 HB2 ALA A 3 33.822 10.010 11.561 1.00 0.00 H new ATOM 0 HB3 ALA A 3 34.624 10.018 13.150 1.00 0.00 H new ATOM 31 N PHE A 4 32.968 13.043 14.891 1.00 0.00 N ATOM 32 CA PHE A 4 32.699 13.421 16.287 1.00 0.00 C ATOM 33 C PHE A 4 32.057 14.813 16.415 1.00 0.00 C ATOM 34 O PHE A 4 32.232 15.682 15.558 1.00 0.00 O ATOM 35 CB PHE A 4 34.008 13.387 17.095 1.00 0.00 C ATOM 36 CG PHE A 4 34.581 12.006 17.357 1.00 0.00 C ATOM 37 CD1 PHE A 4 33.903 11.113 18.213 1.00 0.00 C ATOM 38 CD2 PHE A 4 35.820 11.632 16.801 1.00 0.00 C ATOM 39 CE1 PHE A 4 34.468 9.864 18.523 1.00 0.00 C ATOM 40 CE2 PHE A 4 36.384 10.381 17.110 1.00 0.00 C ATOM 41 CZ PHE A 4 35.712 9.500 17.976 1.00 0.00 C ATOM 0 H PHE A 4 33.356 13.811 14.343 1.00 0.00 H new ATOM 0 HA PHE A 4 31.986 12.697 16.681 1.00 0.00 H new ATOM 0 HB2 PHE A 4 34.756 13.977 16.566 1.00 0.00 H new ATOM 0 HB3 PHE A 4 33.835 13.877 18.053 1.00 0.00 H new ATOM 0 HD1 PHE A 4 32.947 11.390 18.631 1.00 0.00 H new ATOM 0 HD2 PHE A 4 36.338 12.307 16.136 1.00 0.00 H new ATOM 0 HE1 PHE A 4 33.947 9.184 19.181 1.00 0.00 H new ATOM 0 HE2 PHE A 4 37.334 10.097 16.682 1.00 0.00 H new ATOM 0 HZ PHE A 4 36.151 8.544 18.221 1.00 0.00 H new ATOM 51 N CYS A 5 31.388 15.050 17.549 1.00 0.00 N ATOM 52 CA CYS A 5 30.830 16.335 17.976 1.00 0.00 C ATOM 53 C CYS A 5 29.893 16.984 16.929 1.00 0.00 C ATOM 54 O CYS A 5 30.084 18.128 16.504 1.00 0.00 O ATOM 55 CB CYS A 5 31.984 17.217 18.468 1.00 0.00 C ATOM 56 SG CYS A 5 31.520 18.783 19.256 1.00 0.00 S ATOM 0 H CYS A 5 31.213 14.310 18.229 1.00 0.00 H new ATOM 0 HA CYS A 5 30.148 16.184 18.812 1.00 0.00 H new ATOM 0 HB2 CYS A 5 32.577 16.640 19.177 1.00 0.00 H new ATOM 0 HB3 CYS A 5 32.630 17.440 17.619 1.00 0.00 H new ATOM 61 N ASN A 6 28.873 16.241 16.489 1.00 0.00 N ATOM 62 CA ASN A 6 27.819 16.741 15.600 1.00 0.00 C ATOM 63 C ASN A 6 26.968 17.842 16.272 1.00 0.00 C ATOM 64 O ASN A 6 26.838 17.880 17.500 1.00 0.00 O ATOM 65 CB ASN A 6 26.979 15.550 15.111 1.00 0.00 C ATOM 66 CG ASN A 6 26.122 14.952 16.211 1.00 0.00 C ATOM 67 OD1 ASN A 6 26.601 14.221 17.061 1.00 0.00 O ATOM 68 ND2 ASN A 6 24.860 15.294 16.287 1.00 0.00 N ATOM 0 H ASN A 6 28.754 15.261 16.744 1.00 0.00 H new ATOM 0 HA ASN A 6 28.272 17.224 14.734 1.00 0.00 H new ATOM 0 HB2 ASN A 6 26.338 15.874 14.291 1.00 0.00 H new ATOM 0 HB3 ASN A 6 27.642 14.782 14.713 1.00 0.00 H new ATOM 0 HD21 ASN A 6 24.283 14.949 17.054 1.00 0.00 H new ATOM 0 HD22 ASN A 6 24.454 15.905 15.579 1.00 0.00 H new ATOM 75 N LEU A 7 26.403 18.756 15.482 1.00 0.00 N ATOM 76 CA LEU A 7 25.767 19.992 15.956 1.00 0.00 C ATOM 77 C LEU A 7 24.259 20.034 15.688 1.00 0.00 C ATOM 78 O LEU A 7 23.491 20.317 16.610 1.00 0.00 O ATOM 79 CB LEU A 7 26.501 21.176 15.300 1.00 0.00 C ATOM 80 CG LEU A 7 25.943 22.573 15.626 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.033 22.892 17.117 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.740 23.629 14.861 1.00 0.00 C ATOM 0 H LEU A 7 26.373 18.657 14.467 1.00 0.00 H new ATOM 0 HA LEU A 7 25.854 20.045 17.041 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.547 21.143 15.603 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.478 21.039 14.219 1.00 0.00 H new ATOM 0 HG LEU A 7 24.893 22.582 15.332 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.628 23.887 17.301 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.460 22.157 17.682 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.076 22.860 17.434 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.346 24.619 15.091 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.788 23.578 15.156 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.655 23.444 13.790 1.00 0.00 H new ATOM 94 N ALA A 8 23.828 19.743 14.457 1.00 0.00 N ATOM 95 CA ALA A 8 22.456 19.978 14.005 1.00 0.00 C ATOM 96 C ALA A 8 21.413 19.251 14.874 1.00 0.00 C ATOM 97 O ALA A 8 20.525 19.897 15.428 1.00 0.00 O ATOM 98 CB ALA A 8 22.343 19.583 12.531 1.00 0.00 C ATOM 0 H ALA A 8 24.428 19.334 13.741 1.00 0.00 H new ATOM 0 HA ALA A 8 22.234 21.040 14.112 1.00 0.00 H new ATOM 0 HB1 ALA A 8 21.324 19.755 12.185 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.033 20.184 11.939 1.00 0.00 H new ATOM 0 HB3 ALA A 8 22.592 18.528 12.417 1.00 0.00 H new ATOM 104 N ALA A 9 21.572 17.940 15.083 1.00 0.00 N ATOM 105 CA ALA A 9 20.700 17.132 15.938 1.00 0.00 C ATOM 106 C ALA A 9 20.889 17.405 17.443 1.00 0.00 C ATOM 107 O ALA A 9 20.013 17.079 18.237 1.00 0.00 O ATOM 108 CB ALA A 9 20.944 15.653 15.621 1.00 0.00 C ATOM 0 H ALA A 9 22.325 17.402 14.654 1.00 0.00 H new ATOM 0 HA ALA A 9 19.669 17.410 15.720 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.302 15.036 16.249 1.00 0.00 H new ATOM 0 HB2 ALA A 9 20.716 15.463 14.572 1.00 0.00 H new ATOM 0 HB3 ALA A 9 21.988 15.407 15.816 1.00 0.00 H new ATOM 114 N CYS A 10 21.995 18.037 17.847 1.00 0.00 N ATOM 115 CA CYS A 10 22.330 18.305 19.253 1.00 0.00 C ATOM 116 C CYS A 10 21.640 19.594 19.727 1.00 0.00 C ATOM 117 O CYS A 10 20.960 19.609 20.748 1.00 0.00 O ATOM 118 CB CYS A 10 23.864 18.331 19.405 1.00 0.00 C ATOM 119 SG CYS A 10 24.531 18.641 21.070 1.00 0.00 S ATOM 0 H CYS A 10 22.698 18.384 17.195 1.00 0.00 H new ATOM 0 HA CYS A 10 21.955 17.512 19.900 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.254 17.374 19.058 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.257 19.097 18.736 1.00 0.00 H new ATOM 124 N GLU A 11 21.673 20.652 18.914 1.00 0.00 N ATOM 125 CA GLU A 11 20.870 21.870 19.119 1.00 0.00 C ATOM 126 C GLU A 11 19.355 21.612 18.999 1.00 0.00 C ATOM 127 O GLU A 11 18.549 22.331 19.597 1.00 0.00 O ATOM 128 CB GLU A 11 21.326 22.921 18.100 1.00 0.00 C ATOM 129 CG GLU A 11 22.717 23.486 18.436 1.00 0.00 C ATOM 130 CD GLU A 11 22.647 24.689 19.384 1.00 0.00 C ATOM 131 OE1 GLU A 11 21.987 24.613 20.443 1.00 0.00 O ATOM 132 OE2 GLU A 11 23.221 25.756 19.032 1.00 0.00 O ATOM 0 H GLU A 11 22.264 20.692 18.083 1.00 0.00 H new ATOM 0 HA GLU A 11 21.032 22.226 20.136 1.00 0.00 H new ATOM 0 HB2 GLU A 11 21.346 22.476 17.105 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.602 23.735 18.070 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.324 22.703 18.891 1.00 0.00 H new ATOM 0 HG3 GLU A 11 23.218 23.782 17.514 1.00 0.00 H new ATOM 139 N LEU A 12 18.961 20.551 18.288 1.00 0.00 N ATOM 140 CA LEU A 12 17.592 20.017 18.238 1.00 0.00 C ATOM 141 C LEU A 12 17.244 19.061 19.397 1.00 0.00 C ATOM 142 O LEU A 12 16.097 18.617 19.473 1.00 0.00 O ATOM 143 CB LEU A 12 17.366 19.324 16.883 1.00 0.00 C ATOM 144 CG LEU A 12 17.405 20.270 15.673 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.380 19.457 14.380 1.00 0.00 C ATOM 146 CD2 LEU A 12 16.214 21.232 15.653 1.00 0.00 C ATOM 0 H LEU A 12 19.610 20.019 17.709 1.00 0.00 H new ATOM 0 HA LEU A 12 16.920 20.868 18.352 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.126 18.554 16.751 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.400 18.819 16.903 1.00 0.00 H new ATOM 0 HG LEU A 12 18.323 20.852 15.754 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.408 20.132 13.525 1.00 0.00 H new ATOM 0 HD12 LEU A 12 18.246 18.796 14.349 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.468 18.861 14.342 1.00 0.00 H new ATOM 0 HD21 LEU A 12 16.285 21.881 14.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.286 20.662 15.607 1.00 0.00 H new ATOM 0 HD23 LEU A 12 16.222 21.840 16.558 1.00 0.00 H new ATOM 158 N SER A 13 18.182 18.759 20.300 1.00 0.00 N ATOM 159 CA SER A 13 17.990 17.810 21.414 1.00 0.00 C ATOM 160 C SER A 13 18.504 18.336 22.767 1.00 0.00 C ATOM 161 O SER A 13 18.802 17.531 23.651 1.00 0.00 O ATOM 162 CB SER A 13 18.618 16.445 21.081 1.00 0.00 C ATOM 163 OG SER A 13 18.235 15.990 19.797 1.00 0.00 O ATOM 0 H SER A 13 19.115 19.172 20.282 1.00 0.00 H new ATOM 0 HA SER A 13 16.913 17.689 21.528 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.704 16.523 21.130 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.317 15.714 21.831 1.00 0.00 H new ATOM 0 HG SER A 13 18.973 16.129 19.167 1.00 0.00 H new ATOM 169 N CYS A 14 18.622 19.660 22.949 1.00 0.00 N ATOM 170 CA CYS A 14 19.112 20.271 24.193 1.00 0.00 C ATOM 171 C CYS A 14 18.224 21.404 24.742 1.00 0.00 C ATOM 172 O CYS A 14 18.084 21.497 25.960 1.00 0.00 O ATOM 173 CB CYS A 14 20.560 20.730 23.986 1.00 0.00 C ATOM 174 SG CYS A 14 21.747 19.362 23.898 1.00 0.00 S ATOM 0 H CYS A 14 18.378 20.342 22.231 1.00 0.00 H new ATOM 0 HA CYS A 14 19.069 19.504 24.967 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.620 21.312 23.067 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.843 21.394 24.803 1.00 0.00 H new ATOM 179 N ARG A 15 17.545 22.212 23.914 1.00 0.00 N ATOM 180 CA ARG A 15 16.614 23.260 24.394 1.00 0.00 C ATOM 181 C ARG A 15 15.310 22.690 24.944 1.00 0.00 C ATOM 182 O ARG A 15 14.736 23.287 25.852 1.00 0.00 O ATOM 183 CB ARG A 15 16.330 24.304 23.302 1.00 0.00 C ATOM 184 CG ARG A 15 17.512 25.247 23.043 1.00 0.00 C ATOM 185 CD ARG A 15 17.778 26.191 24.223 1.00 0.00 C ATOM 186 NE ARG A 15 18.904 27.093 23.938 1.00 0.00 N ATOM 187 CZ ARG A 15 19.696 27.644 24.838 1.00 0.00 C ATOM 188 NH1 ARG A 15 19.506 27.529 26.122 1.00 0.00 N ATOM 189 NH2 ARG A 15 20.719 28.332 24.443 1.00 0.00 N ATOM 0 H ARG A 15 17.621 22.163 22.898 1.00 0.00 H new ATOM 0 HA ARG A 15 17.120 23.754 25.223 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.074 23.790 22.375 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.460 24.894 23.590 1.00 0.00 H new ATOM 0 HG2 ARG A 15 18.407 24.657 22.845 1.00 0.00 H new ATOM 0 HG3 ARG A 15 17.314 25.836 22.148 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.883 26.777 24.432 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.994 25.607 25.118 1.00 0.00 H new ATOM 0 HE ARG A 15 19.089 27.312 22.959 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.714 26.992 26.474 1.00 0.00 H new ATOM 0 HH12 ARG A 15 20.150 27.976 26.775 1.00 0.00 H new ATOM 0 HH21 ARG A 15 20.905 28.443 23.446 1.00 0.00 H new ATOM 0 HH22 ARG A 15 21.339 28.763 25.129 1.00 0.00 H new ATOM 203 N SER A 16 14.931 21.487 24.512 1.00 0.00 N ATOM 204 CA SER A 16 13.937 20.635 25.181 1.00 0.00 C ATOM 205 C SER A 16 14.280 20.377 26.660 1.00 0.00 C ATOM 206 O SER A 16 13.374 20.315 27.495 1.00 0.00 O ATOM 207 CB SER A 16 13.846 19.300 24.429 1.00 0.00 C ATOM 208 OG SER A 16 15.143 18.758 24.230 1.00 0.00 O ATOM 0 H SER A 16 15.314 21.064 23.667 1.00 0.00 H new ATOM 0 HA SER A 16 12.980 21.157 25.163 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.233 18.597 24.994 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.355 19.449 23.467 1.00 0.00 H new ATOM 0 HG SER A 16 15.072 17.906 23.751 1.00 0.00 H new ATOM 214 N LEU A 17 15.579 20.303 26.986 1.00 0.00 N ATOM 215 CA LEU A 17 16.147 20.119 28.330 1.00 0.00 C ATOM 216 C LEU A 17 16.526 21.448 29.019 1.00 0.00 C ATOM 217 O LEU A 17 16.868 21.440 30.203 1.00 0.00 O ATOM 218 CB LEU A 17 17.399 19.213 28.258 1.00 0.00 C ATOM 219 CG LEU A 17 17.341 17.998 27.312 1.00 0.00 C ATOM 220 CD1 LEU A 17 18.667 17.237 27.369 1.00 0.00 C ATOM 221 CD2 LEU A 17 16.212 17.031 27.670 1.00 0.00 C ATOM 0 H LEU A 17 16.306 20.374 26.274 1.00 0.00 H new ATOM 0 HA LEU A 17 15.366 19.652 28.930 1.00 0.00 H new ATOM 0 HB2 LEU A 17 18.246 19.832 27.961 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.609 18.848 29.263 1.00 0.00 H new ATOM 0 HG LEU A 17 17.153 18.384 26.310 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.623 16.378 26.699 1.00 0.00 H new ATOM 0 HD12 LEU A 17 19.478 17.896 27.061 1.00 0.00 H new ATOM 0 HD13 LEU A 17 18.846 16.893 28.388 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.216 16.193 26.973 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.359 16.660 28.684 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.255 17.550 27.609 1.00 0.00 H new ATOM 233 N GLY A 18 16.494 22.570 28.286 1.00 0.00 N ATOM 234 CA GLY A 18 16.906 23.912 28.722 1.00 0.00 C ATOM 235 C GLY A 18 18.366 24.308 28.433 1.00 0.00 C ATOM 236 O GLY A 18 18.815 25.332 28.948 1.00 0.00 O ATOM 0 H GLY A 18 16.162 22.566 27.321 1.00 0.00 H new ATOM 0 HA2 GLY A 18 16.253 24.642 28.244 1.00 0.00 H new ATOM 0 HA3 GLY A 18 16.737 23.989 29.796 1.00 0.00 H new ATOM 240 N LEU A 19 19.127 23.532 27.648 1.00 0.00 N ATOM 241 CA LEU A 19 20.570 23.737 27.407 1.00 0.00 C ATOM 242 C LEU A 19 20.872 24.217 25.973 1.00 0.00 C ATOM 243 O LEU A 19 20.130 23.928 25.034 1.00 0.00 O ATOM 244 CB LEU A 19 21.362 22.434 27.667 1.00 0.00 C ATOM 245 CG LEU A 19 21.508 21.884 29.108 1.00 0.00 C ATOM 246 CD1 LEU A 19 20.316 22.081 30.039 1.00 0.00 C ATOM 247 CD2 LEU A 19 21.748 20.372 29.065 1.00 0.00 C ATOM 0 H LEU A 19 18.752 22.725 27.150 1.00 0.00 H new ATOM 0 HA LEU A 19 20.883 24.516 28.103 1.00 0.00 H new ATOM 0 HB2 LEU A 19 20.900 21.650 27.067 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.368 22.584 27.275 1.00 0.00 H new ATOM 0 HG LEU A 19 22.338 22.465 29.510 1.00 0.00 H new ATOM 0 HD11 LEU A 19 20.543 21.653 31.016 1.00 0.00 H new ATOM 0 HD12 LEU A 19 20.111 23.146 30.148 1.00 0.00 H new ATOM 0 HD13 LEU A 19 19.441 21.584 29.620 1.00 0.00 H new ATOM 0 HD21 LEU A 19 21.850 19.991 30.081 1.00 0.00 H new ATOM 0 HD22 LEU A 19 20.905 19.883 28.577 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.661 20.164 28.506 1.00 0.00 H new ATOM 259 N LEU A 20 22.032 24.854 25.788 1.00 0.00 N ATOM 260 CA LEU A 20 22.658 25.093 24.480 1.00 0.00 C ATOM 261 C LEU A 20 23.383 23.820 23.996 1.00 0.00 C ATOM 262 O LEU A 20 24.203 23.268 24.731 1.00 0.00 O ATOM 263 CB LEU A 20 23.617 26.290 24.635 1.00 0.00 C ATOM 264 CG LEU A 20 24.552 26.567 23.447 1.00 0.00 C ATOM 265 CD1 LEU A 20 23.789 27.096 22.241 1.00 0.00 C ATOM 266 CD2 LEU A 20 25.605 27.600 23.840 1.00 0.00 C ATOM 0 H LEU A 20 22.578 25.229 26.564 1.00 0.00 H new ATOM 0 HA LEU A 20 21.912 25.330 23.722 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.022 27.185 24.819 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.229 26.126 25.522 1.00 0.00 H new ATOM 0 HG LEU A 20 25.023 25.621 23.180 1.00 0.00 H new ATOM 0 HD11 LEU A 20 24.485 27.280 21.422 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.047 26.361 21.929 1.00 0.00 H new ATOM 0 HD13 LEU A 20 23.288 28.027 22.507 1.00 0.00 H new ATOM 0 HD21 LEU A 20 26.263 27.790 22.992 1.00 0.00 H new ATOM 0 HD22 LEU A 20 25.113 28.528 24.132 1.00 0.00 H new ATOM 0 HD23 LEU A 20 26.192 27.221 24.677 1.00 0.00 H new ATOM 278 N GLY A 21 23.122 23.366 22.765 1.00 0.00 N ATOM 279 CA GLY A 21 23.728 22.162 22.180 1.00 0.00 C ATOM 280 C GLY A 21 25.244 22.278 21.959 1.00 0.00 C ATOM 281 O GLY A 21 25.686 23.084 21.135 1.00 0.00 O ATOM 0 H GLY A 21 22.471 23.834 22.134 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.529 21.312 22.833 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.246 21.951 21.226 1.00 0.00 H new ATOM 285 N LYS A 22 26.024 21.460 22.687 1.00 0.00 N ATOM 286 CA LYS A 22 27.501 21.370 22.667 1.00 0.00 C ATOM 287 C LYS A 22 27.988 19.952 23.013 1.00 0.00 C ATOM 288 O LYS A 22 27.240 19.170 23.602 1.00 0.00 O ATOM 289 CB LYS A 22 28.108 22.364 23.687 1.00 0.00 C ATOM 290 CG LYS A 22 27.877 23.856 23.396 1.00 0.00 C ATOM 291 CD LYS A 22 28.579 24.330 22.115 1.00 0.00 C ATOM 292 CE LYS A 22 28.152 25.757 21.783 1.00 0.00 C ATOM 293 NZ LYS A 22 28.911 26.300 20.634 1.00 0.00 N ATOM 0 H LYS A 22 25.617 20.800 23.349 1.00 0.00 H new ATOM 0 HA LYS A 22 27.827 21.616 21.656 1.00 0.00 H new ATOM 0 HB2 LYS A 22 27.698 22.139 24.671 1.00 0.00 H new ATOM 0 HB3 LYS A 22 29.182 22.187 23.741 1.00 0.00 H new ATOM 0 HG2 LYS A 22 26.807 24.043 23.308 1.00 0.00 H new ATOM 0 HG3 LYS A 22 28.235 24.445 24.240 1.00 0.00 H new ATOM 0 HD2 LYS A 22 29.660 24.286 22.246 1.00 0.00 H new ATOM 0 HD3 LYS A 22 28.331 23.666 21.287 1.00 0.00 H new ATOM 0 HE2 LYS A 22 27.086 25.775 21.557 1.00 0.00 H new ATOM 0 HE3 LYS A 22 28.304 26.395 22.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 28.595 27.271 20.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 29.926 26.306 20.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 28.746 25.705 19.797 1.00 0.00 H new ATOM 307 N CYS A 23 29.254 19.648 22.717 1.00 0.00 N ATOM 308 CA CYS A 23 29.981 18.450 23.173 1.00 0.00 C ATOM 309 C CYS A 23 31.085 18.796 24.195 1.00 0.00 C ATOM 310 O CYS A 23 31.304 19.977 24.479 1.00 0.00 O ATOM 311 CB CYS A 23 30.565 17.727 21.948 1.00 0.00 C ATOM 312 SG CYS A 23 32.016 18.527 21.210 1.00 0.00 S ATOM 0 H CYS A 23 29.829 20.252 22.129 1.00 0.00 H new ATOM 0 HA CYS A 23 29.282 17.791 23.689 1.00 0.00 H new ATOM 0 HB2 CYS A 23 30.836 16.712 22.238 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.788 17.644 21.188 1.00 0.00 H new ATOM 317 N ILE A 24 31.811 17.806 24.738 1.00 0.00 N ATOM 318 CA ILE A 24 33.066 18.048 25.489 1.00 0.00 C ATOM 319 C ILE A 24 34.282 17.916 24.552 1.00 0.00 C ATOM 320 O ILE A 24 35.151 18.793 24.519 1.00 0.00 O ATOM 321 CB ILE A 24 33.146 17.147 26.745 1.00 0.00 C ATOM 322 CG1 ILE A 24 32.003 17.524 27.718 1.00 0.00 C ATOM 323 CG2 ILE A 24 34.518 17.274 27.438 1.00 0.00 C ATOM 324 CD1 ILE A 24 31.948 16.670 28.989 1.00 0.00 C ATOM 0 H ILE A 24 31.553 16.821 24.673 1.00 0.00 H new ATOM 0 HA ILE A 24 33.073 19.072 25.863 1.00 0.00 H new ATOM 0 HB ILE A 24 33.032 16.107 26.440 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.114 18.570 28.002 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.052 17.435 27.194 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.543 16.629 28.317 1.00 0.00 H new ATOM 0 HG22 ILE A 24 35.305 16.974 26.745 1.00 0.00 H new ATOM 0 HG23 ILE A 24 34.677 18.308 27.742 1.00 0.00 H new ATOM 0 HD11 ILE A 24 31.119 17.001 29.614 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.804 15.624 28.719 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.883 16.777 29.540 1.00 0.00 H new ATOM 336 N GLY A 25 34.310 16.855 23.747 1.00 0.00 N ATOM 337 CA GLY A 25 35.260 16.647 22.639 1.00 0.00 C ATOM 338 C GLY A 25 34.893 15.491 21.694 1.00 0.00 C ATOM 339 O GLY A 25 35.723 15.036 20.905 1.00 0.00 O ATOM 0 H GLY A 25 33.650 16.084 23.847 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.328 17.567 22.058 1.00 0.00 H new ATOM 0 HA3 GLY A 25 36.249 16.459 23.056 1.00 0.00 H new ATOM 343 N GLU A 26 33.676 14.958 21.811 1.00 0.00 N ATOM 344 CA GLU A 26 33.273 13.635 21.330 1.00 0.00 C ATOM 345 C GLU A 26 31.785 13.607 20.951 1.00 0.00 C ATOM 346 O GLU A 26 31.463 13.323 19.800 1.00 0.00 O ATOM 347 CB GLU A 26 33.586 12.535 22.380 1.00 0.00 C ATOM 348 CG GLU A 26 34.033 12.959 23.798 1.00 0.00 C ATOM 349 CD GLU A 26 32.946 13.645 24.647 1.00 0.00 C ATOM 350 OE1 GLU A 26 32.463 14.737 24.258 1.00 0.00 O ATOM 351 OE2 GLU A 26 32.651 13.106 25.745 1.00 0.00 O ATOM 0 H GLU A 26 32.911 15.458 22.263 1.00 0.00 H new ATOM 0 HA GLU A 26 33.855 13.426 20.433 1.00 0.00 H new ATOM 0 HB2 GLU A 26 32.694 11.918 22.487 1.00 0.00 H new ATOM 0 HB3 GLU A 26 34.367 11.897 21.966 1.00 0.00 H new ATOM 0 HG2 GLU A 26 34.385 12.076 24.331 1.00 0.00 H new ATOM 0 HG3 GLU A 26 34.883 13.636 23.707 1.00 0.00 H new ATOM 358 N GLU A 27 30.886 13.925 21.887 1.00 0.00 N ATOM 359 CA GLU A 27 29.432 13.760 21.711 1.00 0.00 C ATOM 360 C GLU A 27 28.594 14.755 22.543 1.00 0.00 C ATOM 361 O GLU A 27 29.107 15.424 23.441 1.00 0.00 O ATOM 362 CB GLU A 27 29.030 12.309 22.036 1.00 0.00 C ATOM 363 CG GLU A 27 29.298 11.902 23.493 1.00 0.00 C ATOM 364 CD GLU A 27 28.565 10.606 23.839 1.00 0.00 C ATOM 365 OE1 GLU A 27 27.314 10.642 23.958 1.00 0.00 O ATOM 366 OE2 GLU A 27 29.224 9.564 24.076 1.00 0.00 O ATOM 0 H GLU A 27 31.144 14.307 22.797 1.00 0.00 H new ATOM 0 HA GLU A 27 29.212 13.983 20.667 1.00 0.00 H new ATOM 0 HB2 GLU A 27 27.969 12.179 21.822 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.574 11.635 21.374 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.369 11.772 23.648 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.974 12.698 24.163 1.00 0.00 H new ATOM 373 N CYS A 28 27.300 14.861 22.229 1.00 0.00 N ATOM 374 CA CYS A 28 26.366 15.853 22.762 1.00 0.00 C ATOM 375 C CYS A 28 26.198 15.716 24.289 1.00 0.00 C ATOM 376 O CYS A 28 25.649 14.729 24.801 1.00 0.00 O ATOM 377 CB CYS A 28 25.034 15.739 22.004 1.00 0.00 C ATOM 378 SG CYS A 28 23.863 17.104 22.239 1.00 0.00 S ATOM 0 H CYS A 28 26.856 14.227 21.565 1.00 0.00 H new ATOM 0 HA CYS A 28 26.767 16.854 22.604 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.251 15.653 20.939 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.546 14.812 22.306 1.00 0.00 H new ATOM 383 N LYS A 29 26.726 16.721 24.994 1.00 0.00 N ATOM 384 CA LYS A 29 26.826 16.888 26.450 1.00 0.00 C ATOM 385 C LYS A 29 26.721 18.392 26.730 1.00 0.00 C ATOM 386 O LYS A 29 27.724 19.112 26.801 1.00 0.00 O ATOM 387 CB LYS A 29 28.163 16.315 26.939 1.00 0.00 C ATOM 388 CG LYS A 29 28.214 14.777 26.937 1.00 0.00 C ATOM 389 CD LYS A 29 29.583 14.252 27.384 1.00 0.00 C ATOM 390 CE LYS A 29 29.562 12.722 27.466 1.00 0.00 C ATOM 391 NZ LYS A 29 30.907 12.186 27.765 1.00 0.00 N ATOM 0 H LYS A 29 27.136 17.520 24.511 1.00 0.00 H new ATOM 0 HA LYS A 29 26.034 16.356 26.978 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.965 16.697 26.307 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.355 16.675 27.950 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.441 14.387 27.599 1.00 0.00 H new ATOM 0 HG3 LYS A 29 27.992 14.407 25.936 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.352 14.575 26.682 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.842 14.672 28.356 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.861 12.406 28.239 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.204 12.309 26.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 30.854 11.152 27.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.557 12.426 26.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.257 12.602 28.651 1.00 0.00 H new ATOM 405 N CYS A 30 25.487 18.872 26.744 1.00 0.00 N ATOM 406 CA CYS A 30 25.119 20.281 26.623 1.00 0.00 C ATOM 407 C CYS A 30 25.030 21.032 27.966 1.00 0.00 C ATOM 408 O CYS A 30 25.150 20.439 29.039 1.00 0.00 O ATOM 409 CB CYS A 30 23.895 20.399 25.696 1.00 0.00 C ATOM 410 SG CYS A 30 22.559 19.184 25.761 1.00 0.00 S ATOM 0 H CYS A 30 24.674 18.264 26.845 1.00 0.00 H new ATOM 0 HA CYS A 30 25.934 20.824 26.145 1.00 0.00 H new ATOM 0 HB2 CYS A 30 23.448 21.376 25.880 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.269 20.408 24.672 1.00 0.00 H new ATOM 415 N VAL A 31 24.892 22.360 27.889 1.00 0.00 N ATOM 416 CA VAL A 31 25.398 23.329 28.889 1.00 0.00 C ATOM 417 C VAL A 31 24.389 24.400 29.366 1.00 0.00 C ATOM 418 O VAL A 31 23.444 24.717 28.637 1.00 0.00 O ATOM 419 CB VAL A 31 26.607 24.073 28.285 1.00 0.00 C ATOM 420 CG1 VAL A 31 27.867 23.215 28.276 1.00 0.00 C ATOM 421 CG2 VAL A 31 26.278 24.547 26.873 1.00 0.00 C ATOM 0 H VAL A 31 24.413 22.811 27.110 1.00 0.00 H new ATOM 0 HA VAL A 31 25.641 22.727 29.765 1.00 0.00 H new ATOM 0 HB VAL A 31 26.810 24.936 28.920 1.00 0.00 H new ATOM 0 HG11 VAL A 31 28.690 23.782 27.842 1.00 0.00 H new ATOM 0 HG12 VAL A 31 28.121 22.931 29.297 1.00 0.00 H new ATOM 0 HG13 VAL A 31 27.692 22.318 27.683 1.00 0.00 H new ATOM 0 HG21 VAL A 31 27.138 25.071 26.456 1.00 0.00 H new ATOM 0 HG22 VAL A 31 26.038 23.687 26.247 1.00 0.00 H new ATOM 0 HG23 VAL A 31 25.423 25.222 26.906 1.00 0.00 H new ATOM 431 N PRO A 32 24.638 25.044 30.530 1.00 0.00 N ATOM 432 CA PRO A 32 23.844 26.130 31.121 1.00 0.00 C ATOM 433 C PRO A 32 24.015 27.498 30.421 1.00 0.00 C ATOM 434 O PRO A 32 24.334 28.516 31.049 1.00 0.00 O ATOM 435 CB PRO A 32 24.244 26.144 32.605 1.00 0.00 C ATOM 436 CG PRO A 32 25.715 25.742 32.557 1.00 0.00 C ATOM 437 CD PRO A 32 25.724 24.700 31.442 1.00 0.00 C ATOM 0 HA PRO A 32 22.777 25.949 30.992 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.107 27.128 33.052 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.651 25.442 33.191 1.00 0.00 H new ATOM 0 HG2 PRO A 32 26.362 26.589 32.329 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.056 25.327 33.506 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.681 24.701 30.920 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.584 23.698 31.849 1.00 0.00 H new ATOM 445 N TYR A 33 23.808 27.525 29.103 1.00 0.00 N ATOM 446 CA TYR A 33 23.764 28.726 28.253 1.00 0.00 C ATOM 447 C TYR A 33 22.457 28.780 27.449 1.00 0.00 C ATOM 448 O TYR A 33 21.423 28.317 27.980 1.00 0.00 O ATOM 449 CB TYR A 33 25.054 28.805 27.416 1.00 0.00 C ATOM 450 CG TYR A 33 26.267 29.276 28.201 1.00 0.00 C ATOM 451 CD1 TYR A 33 26.396 30.645 28.520 1.00 0.00 C ATOM 452 CD2 TYR A 33 27.264 28.363 28.600 1.00 0.00 C ATOM 453 CE1 TYR A 33 27.515 31.101 29.246 1.00 0.00 C ATOM 454 CE2 TYR A 33 28.390 28.820 29.317 1.00 0.00 C ATOM 455 CZ TYR A 33 28.517 30.190 29.642 1.00 0.00 C ATOM 456 OH TYR A 33 29.584 30.601 30.375 1.00 0.00 O ATOM 457 OXT TYR A 33 22.399 29.384 26.354 1.00 0.00 O ATOM 0 H TYR A 33 23.659 26.669 28.569 1.00 0.00 H new ATOM 0 HA TYR A 33 23.744 29.631 28.861 1.00 0.00 H new ATOM 0 HB2 TYR A 33 25.264 27.821 26.996 1.00 0.00 H new ATOM 0 HB3 TYR A 33 24.891 29.481 26.577 1.00 0.00 H new ATOM 0 HD1 TYR A 33 25.635 31.345 28.207 1.00 0.00 H new ATOM 0 HD2 TYR A 33 27.166 27.315 28.357 1.00 0.00 H new ATOM 0 HE1 TYR A 33 27.605 32.147 29.499 1.00 0.00 H new ATOM 0 HE2 TYR A 33 29.157 28.122 29.618 1.00 0.00 H new ATOM 0 HH TYR A 33 30.170 29.837 30.556 1.00 0.00 H new TER 467 TYR A 33