USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 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+ 143:sc= 0.0603 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0165 K(o=-0.016,f=-1.6) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 31.240 7.409 10.445 1.00 0.00 N ATOM 2 CA GLY A 1 32.300 7.958 11.310 1.00 0.00 C ATOM 3 C GLY A 1 32.564 9.415 10.977 1.00 0.00 C ATOM 4 O GLY A 1 32.370 9.837 9.836 1.00 0.00 O ATOM 0 H1 GLY A 1 31.465 6.423 10.204 1.00 0.00 H new ATOM 0 H2 GLY A 1 30.330 7.444 10.947 1.00 0.00 H new ATOM 0 H3 GLY A 1 31.177 7.972 9.573 1.00 0.00 H new ATOM 0 HA2 GLY A 1 32.007 7.866 12.356 1.00 0.00 H new ATOM 0 HA3 GLY A 1 33.215 7.379 11.184 1.00 0.00 H new ATOM 10 N SER A 2 33.011 10.211 11.953 1.00 0.00 N ATOM 11 CA SER A 2 33.338 11.630 11.746 1.00 0.00 C ATOM 12 C SER A 2 34.274 12.191 12.816 1.00 0.00 C ATOM 13 O SER A 2 34.097 11.935 14.008 1.00 0.00 O ATOM 14 CB SER A 2 32.055 12.469 11.759 1.00 0.00 C ATOM 15 OG SER A 2 32.302 13.755 11.219 1.00 0.00 O ATOM 0 H SER A 2 33.157 9.892 12.911 1.00 0.00 H new ATOM 0 HA SER A 2 33.845 11.687 10.783 1.00 0.00 H new ATOM 0 HB2 SER A 2 31.279 11.968 11.181 1.00 0.00 H new ATOM 0 HB3 SER A 2 31.683 12.561 12.779 1.00 0.00 H new ATOM 0 HG SER A 2 31.474 14.280 11.232 1.00 0.00 H new ATOM 21 N ALA A 3 35.212 13.046 12.411 1.00 0.00 N ATOM 22 CA ALA A 3 36.092 13.798 13.311 1.00 0.00 C ATOM 23 C ALA A 3 35.434 15.070 13.903 1.00 0.00 C ATOM 24 O ALA A 3 36.132 15.948 14.422 1.00 0.00 O ATOM 25 CB ALA A 3 37.404 14.080 12.564 1.00 0.00 C ATOM 0 H ALA A 3 35.387 13.241 11.425 1.00 0.00 H new ATOM 0 HA ALA A 3 36.302 13.194 14.194 1.00 0.00 H new ATOM 0 HB1 ALA A 3 38.079 14.640 13.212 1.00 0.00 H new ATOM 0 HB2 ALA A 3 37.872 13.137 12.281 1.00 0.00 H new ATOM 0 HB3 ALA A 3 37.194 14.664 11.668 1.00 0.00 H new ATOM 31 N PHE A 4 34.104 15.193 13.797 1.00 0.00 N ATOM 32 CA PHE A 4 33.283 16.329 14.237 1.00 0.00 C ATOM 33 C PHE A 4 31.949 15.846 14.851 1.00 0.00 C ATOM 34 O PHE A 4 31.528 14.707 14.627 1.00 0.00 O ATOM 35 CB PHE A 4 33.050 17.258 13.032 1.00 0.00 C ATOM 36 CG PHE A 4 32.628 18.676 13.371 1.00 0.00 C ATOM 37 CD1 PHE A 4 33.599 19.624 13.744 1.00 0.00 C ATOM 38 CD2 PHE A 4 31.275 19.059 13.288 1.00 0.00 C ATOM 39 CE1 PHE A 4 33.224 20.946 14.040 1.00 0.00 C ATOM 40 CE2 PHE A 4 30.896 20.379 13.593 1.00 0.00 C ATOM 41 CZ PHE A 4 31.870 21.319 13.972 1.00 0.00 C ATOM 0 H PHE A 4 33.538 14.456 13.376 1.00 0.00 H new ATOM 0 HA PHE A 4 33.804 16.880 15.020 1.00 0.00 H new ATOM 0 HB2 PHE A 4 33.968 17.301 12.446 1.00 0.00 H new ATOM 0 HB3 PHE A 4 32.286 16.813 12.395 1.00 0.00 H new ATOM 0 HD1 PHE A 4 34.638 19.334 13.803 1.00 0.00 H new ATOM 0 HD2 PHE A 4 30.528 18.338 12.990 1.00 0.00 H new ATOM 0 HE1 PHE A 4 33.973 21.672 14.319 1.00 0.00 H new ATOM 0 HE2 PHE A 4 29.857 20.670 13.536 1.00 0.00 H new ATOM 0 HZ PHE A 4 31.577 22.331 14.212 1.00 0.00 H new ATOM 51 N CYS A 5 31.278 16.696 15.634 1.00 0.00 N ATOM 52 CA CYS A 5 30.043 16.339 16.339 1.00 0.00 C ATOM 53 C CYS A 5 28.770 16.435 15.469 1.00 0.00 C ATOM 54 O CYS A 5 28.709 17.194 14.497 1.00 0.00 O ATOM 55 CB CYS A 5 29.907 17.216 17.589 1.00 0.00 C ATOM 56 SG CYS A 5 28.777 16.533 18.830 1.00 0.00 S ATOM 0 H CYS A 5 31.578 17.657 15.798 1.00 0.00 H new ATOM 0 HA CYS A 5 30.127 15.287 16.613 1.00 0.00 H new ATOM 0 HB2 CYS A 5 30.891 17.349 18.039 1.00 0.00 H new ATOM 0 HB3 CYS A 5 29.555 18.204 17.293 1.00 0.00 H new ATOM 61 N ASN A 6 27.702 15.735 15.864 1.00 0.00 N ATOM 62 CA ASN A 6 26.340 15.906 15.335 1.00 0.00 C ATOM 63 C ASN A 6 25.612 17.142 15.919 1.00 0.00 C ATOM 64 O ASN A 6 24.449 17.069 16.329 1.00 0.00 O ATOM 65 CB ASN A 6 25.557 14.588 15.481 1.00 0.00 C ATOM 66 CG ASN A 6 25.202 14.192 16.908 1.00 0.00 C ATOM 67 OD1 ASN A 6 25.874 14.513 17.876 1.00 0.00 O ATOM 68 ND2 ASN A 6 24.157 13.419 17.075 1.00 0.00 N ATOM 0 H ASN A 6 27.760 15.012 16.581 1.00 0.00 H new ATOM 0 HA ASN A 6 26.407 16.129 14.270 1.00 0.00 H new ATOM 0 HB2 ASN A 6 24.635 14.667 14.904 1.00 0.00 H new ATOM 0 HB3 ASN A 6 26.144 13.785 15.035 1.00 0.00 H new ATOM 0 HD21 ASN A 6 23.910 13.090 18.008 1.00 0.00 H new ATOM 0 HD22 ASN A 6 23.591 13.146 16.272 1.00 0.00 H new ATOM 75 N LEU A 7 26.294 18.292 15.974 1.00 0.00 N ATOM 76 CA LEU A 7 25.811 19.511 16.640 1.00 0.00 C ATOM 77 C LEU A 7 24.443 19.979 16.100 1.00 0.00 C ATOM 78 O LEU A 7 23.566 20.336 16.884 1.00 0.00 O ATOM 79 CB LEU A 7 26.903 20.593 16.544 1.00 0.00 C ATOM 80 CG LEU A 7 26.577 21.914 17.264 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.371 21.719 18.766 1.00 0.00 C ATOM 82 CD2 LEU A 7 27.727 22.901 17.063 1.00 0.00 C ATOM 0 H LEU A 7 27.214 18.405 15.549 1.00 0.00 H new ATOM 0 HA LEU A 7 25.627 19.296 17.693 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.828 20.191 16.956 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.089 20.807 15.492 1.00 0.00 H new ATOM 0 HG LEU A 7 25.650 22.294 16.835 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.144 22.679 19.230 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.543 21.030 18.933 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.279 21.309 19.208 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.497 23.837 17.573 1.00 0.00 H new ATOM 0 HD22 LEU A 7 28.644 22.480 17.475 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.861 23.091 15.998 1.00 0.00 H new ATOM 94 N ALA A 8 24.212 19.837 14.792 1.00 0.00 N ATOM 95 CA ALA A 8 22.949 20.097 14.090 1.00 0.00 C ATOM 96 C ALA A 8 21.717 19.313 14.603 1.00 0.00 C ATOM 97 O ALA A 8 20.586 19.701 14.294 1.00 0.00 O ATOM 98 CB ALA A 8 23.185 19.771 12.609 1.00 0.00 C ATOM 0 H ALA A 8 24.943 19.519 14.156 1.00 0.00 H new ATOM 0 HA ALA A 8 22.695 21.141 14.271 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.269 19.950 12.046 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.981 20.406 12.219 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.474 18.725 12.508 1.00 0.00 H new ATOM 104 N ALA A 9 21.907 18.233 15.369 1.00 0.00 N ATOM 105 CA ALA A 9 20.848 17.503 16.076 1.00 0.00 C ATOM 106 C ALA A 9 20.896 17.711 17.605 1.00 0.00 C ATOM 107 O ALA A 9 19.860 17.682 18.270 1.00 0.00 O ATOM 108 CB ALA A 9 20.968 16.026 15.695 1.00 0.00 C ATOM 0 H ALA A 9 22.832 17.830 15.519 1.00 0.00 H new ATOM 0 HA ALA A 9 19.876 17.893 15.772 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.193 15.454 16.205 1.00 0.00 H new ATOM 0 HB2 ALA A 9 20.849 15.917 14.617 1.00 0.00 H new ATOM 0 HB3 ALA A 9 21.948 15.652 15.991 1.00 0.00 H new ATOM 114 N CYS A 10 22.083 17.999 18.143 1.00 0.00 N ATOM 115 CA CYS A 10 22.349 18.283 19.559 1.00 0.00 C ATOM 116 C CYS A 10 21.718 19.617 20.002 1.00 0.00 C ATOM 117 O CYS A 10 21.103 19.703 21.062 1.00 0.00 O ATOM 118 CB CYS A 10 23.874 18.293 19.739 1.00 0.00 C ATOM 119 SG CYS A 10 24.492 18.408 21.435 1.00 0.00 S ATOM 0 H CYS A 10 22.929 18.043 17.576 1.00 0.00 H new ATOM 0 HA CYS A 10 21.896 17.518 20.189 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.275 17.384 19.292 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.278 19.132 19.172 1.00 0.00 H new ATOM 124 N GLU A 11 21.762 20.638 19.138 1.00 0.00 N ATOM 125 CA GLU A 11 20.993 21.892 19.253 1.00 0.00 C ATOM 126 C GLU A 11 19.492 21.659 19.490 1.00 0.00 C ATOM 127 O GLU A 11 18.827 22.488 20.115 1.00 0.00 O ATOM 128 CB GLU A 11 21.196 22.696 17.955 1.00 0.00 C ATOM 129 CG GLU A 11 22.586 23.359 17.872 1.00 0.00 C ATOM 130 CD GLU A 11 22.575 24.819 18.346 1.00 0.00 C ATOM 131 OE1 GLU A 11 21.880 25.155 19.328 1.00 0.00 O ATOM 132 OE2 GLU A 11 23.220 25.672 17.689 1.00 0.00 O ATOM 0 H GLU A 11 22.354 20.617 18.308 1.00 0.00 H new ATOM 0 HA GLU A 11 21.360 22.436 20.123 1.00 0.00 H new ATOM 0 HB2 GLU A 11 21.063 22.034 17.099 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.427 23.465 17.886 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.292 22.790 18.477 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.943 23.318 16.843 1.00 0.00 H new ATOM 139 N LEU A 12 18.967 20.520 19.032 1.00 0.00 N ATOM 140 CA LEU A 12 17.552 20.170 19.086 1.00 0.00 C ATOM 141 C LEU A 12 17.238 19.280 20.301 1.00 0.00 C ATOM 142 O LEU A 12 16.262 19.539 21.006 1.00 0.00 O ATOM 143 CB LEU A 12 17.139 19.511 17.753 1.00 0.00 C ATOM 144 CG LEU A 12 17.734 20.136 16.472 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.218 19.390 15.243 1.00 0.00 C ATOM 146 CD2 LEU A 12 17.355 21.611 16.312 1.00 0.00 C ATOM 0 H LEU A 12 19.538 19.794 18.599 1.00 0.00 H new ATOM 0 HA LEU A 12 16.962 21.077 19.218 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.426 18.460 17.787 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.052 19.543 17.677 1.00 0.00 H new ATOM 0 HG LEU A 12 18.818 20.058 16.561 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.641 19.836 14.343 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.513 18.342 15.303 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.131 19.459 15.205 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.798 22.003 15.397 1.00 0.00 H new ATOM 0 HD22 LEU A 12 16.270 21.704 16.259 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.727 22.177 17.166 1.00 0.00 H new ATOM 158 N SER A 13 18.066 18.269 20.588 1.00 0.00 N ATOM 159 CA SER A 13 17.829 17.318 21.687 1.00 0.00 C ATOM 160 C SER A 13 18.156 17.906 23.062 1.00 0.00 C ATOM 161 O SER A 13 17.480 17.592 24.043 1.00 0.00 O ATOM 162 CB SER A 13 18.596 16.014 21.445 1.00 0.00 C ATOM 163 OG SER A 13 19.998 16.208 21.456 1.00 0.00 O ATOM 0 H SER A 13 18.922 18.084 20.065 1.00 0.00 H new ATOM 0 HA SER A 13 16.761 17.100 21.694 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.325 15.288 22.212 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.297 15.591 20.486 1.00 0.00 H new ATOM 0 HG SER A 13 20.448 15.352 21.300 1.00 0.00 H new ATOM 169 N CYS A 14 19.116 18.828 23.146 1.00 0.00 N ATOM 170 CA CYS A 14 19.427 19.539 24.391 1.00 0.00 C ATOM 171 C CYS A 14 18.299 20.494 24.813 1.00 0.00 C ATOM 172 O CYS A 14 18.021 20.640 26.007 1.00 0.00 O ATOM 173 CB CYS A 14 20.758 20.266 24.206 1.00 0.00 C ATOM 174 SG CYS A 14 22.122 19.097 24.020 1.00 0.00 S ATOM 0 H CYS A 14 19.700 19.104 22.356 1.00 0.00 H new ATOM 0 HA CYS A 14 19.515 18.821 25.206 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.705 20.909 23.328 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.944 20.912 25.064 1.00 0.00 H new ATOM 179 N ARG A 15 17.560 21.061 23.848 1.00 0.00 N ATOM 180 CA ARG A 15 16.405 21.930 24.126 1.00 0.00 C ATOM 181 C ARG A 15 15.215 21.169 24.731 1.00 0.00 C ATOM 182 O ARG A 15 14.410 21.794 25.417 1.00 0.00 O ATOM 183 CB ARG A 15 16.046 22.769 22.881 1.00 0.00 C ATOM 184 CG ARG A 15 17.040 23.935 22.693 1.00 0.00 C ATOM 185 CD ARG A 15 16.715 24.782 21.452 1.00 0.00 C ATOM 186 NE ARG A 15 17.500 26.036 21.400 1.00 0.00 N ATOM 187 CZ ARG A 15 18.693 26.209 20.859 1.00 0.00 C ATOM 188 NH1 ARG A 15 19.378 25.210 20.389 1.00 0.00 N ATOM 189 NH2 ARG A 15 19.230 27.391 20.776 1.00 0.00 N ATOM 0 H ARG A 15 17.745 20.931 22.853 1.00 0.00 H new ATOM 0 HA ARG A 15 16.693 22.634 24.907 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.054 22.134 21.995 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.034 23.162 22.982 1.00 0.00 H new ATOM 0 HG2 ARG A 15 17.024 24.570 23.579 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.051 23.537 22.605 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.912 24.196 20.554 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.652 25.022 21.448 1.00 0.00 H new ATOM 0 HE ARG A 15 17.073 26.857 21.829 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.997 24.265 20.433 1.00 0.00 H new ATOM 0 HH12 ARG A 15 20.297 25.371 19.976 1.00 0.00 H new ATOM 0 HH21 ARG A 15 18.729 28.205 21.132 1.00 0.00 H new ATOM 0 HH22 ARG A 15 20.152 27.504 20.355 1.00 0.00 H new ATOM 203 N SER A 16 15.164 19.835 24.623 1.00 0.00 N ATOM 204 CA SER A 16 14.249 18.967 25.398 1.00 0.00 C ATOM 205 C SER A 16 14.557 18.926 26.904 1.00 0.00 C ATOM 206 O SER A 16 13.721 18.491 27.695 1.00 0.00 O ATOM 207 CB SER A 16 14.324 17.516 24.906 1.00 0.00 C ATOM 208 OG SER A 16 14.229 17.417 23.499 1.00 0.00 O ATOM 0 H SER A 16 15.765 19.313 23.985 1.00 0.00 H new ATOM 0 HA SER A 16 13.263 19.406 25.244 1.00 0.00 H new ATOM 0 HB2 SER A 16 15.263 17.072 25.236 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.520 16.939 25.363 1.00 0.00 H new ATOM 0 HG SER A 16 14.283 16.475 23.233 1.00 0.00 H new ATOM 214 N LEU A 17 15.766 19.334 27.302 1.00 0.00 N ATOM 215 CA LEU A 17 16.278 19.286 28.679 1.00 0.00 C ATOM 216 C LEU A 17 16.302 20.674 29.349 1.00 0.00 C ATOM 217 O LEU A 17 16.537 20.779 30.555 1.00 0.00 O ATOM 218 CB LEU A 17 17.693 18.665 28.657 1.00 0.00 C ATOM 219 CG LEU A 17 17.844 17.348 27.867 1.00 0.00 C ATOM 220 CD1 LEU A 17 19.299 16.880 27.901 1.00 0.00 C ATOM 221 CD2 LEU A 17 16.965 16.240 28.445 1.00 0.00 C ATOM 0 H LEU A 17 16.445 19.723 26.648 1.00 0.00 H new ATOM 0 HA LEU A 17 15.604 18.672 29.276 1.00 0.00 H new ATOM 0 HB2 LEU A 17 18.383 19.398 28.238 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.005 18.486 29.686 1.00 0.00 H new ATOM 0 HG LEU A 17 17.531 17.548 26.842 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.395 15.950 27.341 1.00 0.00 H new ATOM 0 HD12 LEU A 17 19.937 17.642 27.452 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.604 16.714 28.934 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.098 15.328 27.862 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.249 16.053 29.481 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.920 16.546 28.405 1.00 0.00 H new ATOM 233 N GLY A 18 16.083 21.739 28.566 1.00 0.00 N ATOM 234 CA GLY A 18 16.332 23.134 28.947 1.00 0.00 C ATOM 235 C GLY A 18 17.756 23.629 28.650 1.00 0.00 C ATOM 236 O GLY A 18 18.136 24.684 29.154 1.00 0.00 O ATOM 0 H GLY A 18 15.715 21.649 27.619 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.622 23.773 28.423 1.00 0.00 H new ATOM 0 HA3 GLY A 18 16.136 23.247 30.013 1.00 0.00 H new ATOM 240 N LEU A 19 18.557 22.881 27.876 1.00 0.00 N ATOM 241 CA LEU A 19 19.957 23.198 27.558 1.00 0.00 C ATOM 242 C LEU A 19 20.108 23.705 26.111 1.00 0.00 C ATOM 243 O LEU A 19 19.296 23.397 25.238 1.00 0.00 O ATOM 244 CB LEU A 19 20.876 21.970 27.773 1.00 0.00 C ATOM 245 CG LEU A 19 21.168 21.484 29.216 1.00 0.00 C ATOM 246 CD1 LEU A 19 20.016 21.541 30.218 1.00 0.00 C ATOM 247 CD2 LEU A 19 21.654 20.036 29.164 1.00 0.00 C ATOM 0 H LEU A 19 18.239 22.014 27.442 1.00 0.00 H new ATOM 0 HA LEU A 19 20.262 23.992 28.240 1.00 0.00 H new ATOM 0 HB2 LEU A 19 20.438 21.134 27.228 1.00 0.00 H new ATOM 0 HB3 LEU A 19 21.834 22.191 27.302 1.00 0.00 H new ATOM 0 HG LEU A 19 21.910 22.193 29.583 1.00 0.00 H new ATOM 0 HD11 LEU A 19 20.357 21.173 31.186 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.674 22.571 30.321 1.00 0.00 H new ATOM 0 HD13 LEU A 19 19.194 20.920 29.863 1.00 0.00 H new ATOM 0 HD21 LEU A 19 21.862 19.685 30.175 1.00 0.00 H new ATOM 0 HD22 LEU A 19 20.884 19.410 28.714 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.563 19.979 28.566 1.00 0.00 H new ATOM 259 N LEU A 20 21.192 24.434 25.835 1.00 0.00 N ATOM 260 CA LEU A 20 21.638 24.808 24.498 1.00 0.00 C ATOM 261 C LEU A 20 22.630 23.752 23.980 1.00 0.00 C ATOM 262 O LEU A 20 23.442 23.231 24.747 1.00 0.00 O ATOM 263 CB LEU A 20 22.202 26.240 24.575 1.00 0.00 C ATOM 264 CG LEU A 20 22.625 26.775 23.199 1.00 0.00 C ATOM 265 CD1 LEU A 20 22.253 28.246 23.032 1.00 0.00 C ATOM 266 CD2 LEU A 20 24.131 26.635 22.969 1.00 0.00 C ATOM 0 H LEU A 20 21.804 24.792 26.568 1.00 0.00 H new ATOM 0 HA LEU A 20 20.826 24.824 23.772 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.450 26.902 25.004 1.00 0.00 H new ATOM 0 HB3 LEU A 20 23.060 26.255 25.247 1.00 0.00 H new ATOM 0 HG LEU A 20 22.089 26.172 22.466 1.00 0.00 H new ATOM 0 HD11 LEU A 20 22.567 28.591 22.047 1.00 0.00 H new ATOM 0 HD12 LEU A 20 21.174 28.362 23.130 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.752 28.837 23.800 1.00 0.00 H new ATOM 0 HD21 LEU A 20 24.386 27.026 21.984 1.00 0.00 H new ATOM 0 HD22 LEU A 20 24.669 27.196 23.733 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.412 25.583 23.026 1.00 0.00 H new ATOM 278 N GLY A 21 22.555 23.392 22.694 1.00 0.00 N ATOM 279 CA GLY A 21 23.383 22.320 22.130 1.00 0.00 C ATOM 280 C GLY A 21 24.872 22.651 22.092 1.00 0.00 C ATOM 281 O GLY A 21 25.270 23.603 21.424 1.00 0.00 O ATOM 0 H GLY A 21 21.926 23.830 22.021 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.236 21.413 22.716 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.042 22.104 21.118 1.00 0.00 H new ATOM 285 N LYS A 22 25.683 21.853 22.794 1.00 0.00 N ATOM 286 CA LYS A 22 27.153 21.815 22.700 1.00 0.00 C ATOM 287 C LYS A 22 27.645 20.367 22.850 1.00 0.00 C ATOM 288 O LYS A 22 26.930 19.518 23.388 1.00 0.00 O ATOM 289 CB LYS A 22 27.818 22.730 23.755 1.00 0.00 C ATOM 290 CG LYS A 22 27.414 24.211 23.648 1.00 0.00 C ATOM 291 CD LYS A 22 28.289 25.127 24.517 1.00 0.00 C ATOM 292 CE LYS A 22 27.747 26.561 24.462 1.00 0.00 C ATOM 293 NZ LYS A 22 28.544 27.496 25.291 1.00 0.00 N ATOM 0 H LYS A 22 25.321 21.185 23.474 1.00 0.00 H new ATOM 0 HA LYS A 22 27.441 22.193 21.719 1.00 0.00 H new ATOM 0 HB2 LYS A 22 27.561 22.366 24.750 1.00 0.00 H new ATOM 0 HB3 LYS A 22 28.901 22.652 23.657 1.00 0.00 H new ATOM 0 HG2 LYS A 22 27.484 24.528 22.608 1.00 0.00 H new ATOM 0 HG3 LYS A 22 26.371 24.322 23.946 1.00 0.00 H new ATOM 0 HD2 LYS A 22 28.296 24.770 25.547 1.00 0.00 H new ATOM 0 HD3 LYS A 22 29.320 25.103 24.164 1.00 0.00 H new ATOM 0 HE2 LYS A 22 27.745 26.907 23.428 1.00 0.00 H new ATOM 0 HE3 LYS A 22 26.712 26.569 24.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 28.140 28.452 25.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 28.526 27.183 26.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 29.527 27.510 24.951 1.00 0.00 H new ATOM 307 N CYS A 23 28.860 20.090 22.389 1.00 0.00 N ATOM 308 CA CYS A 23 29.506 18.784 22.458 1.00 0.00 C ATOM 309 C CYS A 23 30.792 18.810 23.302 1.00 0.00 C ATOM 310 O CYS A 23 31.380 19.876 23.514 1.00 0.00 O ATOM 311 CB CYS A 23 29.788 18.328 21.028 1.00 0.00 C ATOM 312 SG CYS A 23 28.311 18.123 19.999 1.00 0.00 S ATOM 0 H CYS A 23 29.444 20.796 21.940 1.00 0.00 H new ATOM 0 HA CYS A 23 28.842 18.079 22.958 1.00 0.00 H new ATOM 0 HB2 CYS A 23 30.449 19.053 20.553 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.326 17.381 21.062 1.00 0.00 H new ATOM 317 N ILE A 24 31.235 17.637 23.772 1.00 0.00 N ATOM 318 CA ILE A 24 32.570 17.415 24.350 1.00 0.00 C ATOM 319 C ILE A 24 33.118 16.080 23.834 1.00 0.00 C ATOM 320 O ILE A 24 32.507 15.027 24.041 1.00 0.00 O ATOM 321 CB ILE A 24 32.575 17.451 25.900 1.00 0.00 C ATOM 322 CG1 ILE A 24 32.002 18.784 26.438 1.00 0.00 C ATOM 323 CG2 ILE A 24 34.018 17.248 26.412 1.00 0.00 C ATOM 324 CD1 ILE A 24 32.025 18.931 27.962 1.00 0.00 C ATOM 0 H ILE A 24 30.662 16.794 23.761 1.00 0.00 H new ATOM 0 HA ILE A 24 33.213 18.235 24.032 1.00 0.00 H new ATOM 0 HB ILE A 24 31.937 16.646 26.265 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.566 19.607 26.000 1.00 0.00 H new ATOM 0 HG13 ILE A 24 30.973 18.885 26.094 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.024 17.273 27.502 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.394 16.284 26.069 1.00 0.00 H new ATOM 0 HG23 ILE A 24 34.656 18.044 26.027 1.00 0.00 H new ATOM 0 HD11 ILE A 24 31.603 19.897 28.241 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.435 18.133 28.413 1.00 0.00 H new ATOM 0 HD13 ILE A 24 33.053 18.868 28.318 1.00 0.00 H new ATOM 336 N GLY A 25 34.286 16.116 23.189 1.00 0.00 N ATOM 337 CA GLY A 25 34.940 14.934 22.615 1.00 0.00 C ATOM 338 C GLY A 25 34.211 14.340 21.404 1.00 0.00 C ATOM 339 O GLY A 25 34.195 13.120 21.237 1.00 0.00 O ATOM 0 H GLY A 25 34.813 16.978 23.048 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.955 15.201 22.319 1.00 0.00 H new ATOM 0 HA3 GLY A 25 35.024 14.168 23.386 1.00 0.00 H new ATOM 343 N GLU A 26 33.596 15.178 20.567 1.00 0.00 N ATOM 344 CA GLU A 26 32.777 14.811 19.401 1.00 0.00 C ATOM 345 C GLU A 26 31.537 13.944 19.726 1.00 0.00 C ATOM 346 O GLU A 26 31.081 13.150 18.899 1.00 0.00 O ATOM 347 CB GLU A 26 33.649 14.284 18.242 1.00 0.00 C ATOM 348 CG GLU A 26 34.563 15.336 17.595 1.00 0.00 C ATOM 349 CD GLU A 26 35.852 15.634 18.381 1.00 0.00 C ATOM 350 OE1 GLU A 26 36.690 14.704 18.518 1.00 0.00 O ATOM 351 OE2 GLU A 26 36.069 16.806 18.787 1.00 0.00 O ATOM 0 H GLU A 26 33.657 16.189 20.688 1.00 0.00 H new ATOM 0 HA GLU A 26 32.323 15.736 19.045 1.00 0.00 H new ATOM 0 HB2 GLU A 26 34.266 13.466 18.613 1.00 0.00 H new ATOM 0 HB3 GLU A 26 32.996 13.868 17.474 1.00 0.00 H new ATOM 0 HG2 GLU A 26 34.833 14.998 16.595 1.00 0.00 H new ATOM 0 HG3 GLU A 26 34.002 16.263 17.478 1.00 0.00 H new ATOM 358 N GLU A 27 30.957 14.122 20.916 1.00 0.00 N ATOM 359 CA GLU A 27 29.650 13.603 21.338 1.00 0.00 C ATOM 360 C GLU A 27 28.860 14.702 22.081 1.00 0.00 C ATOM 361 O GLU A 27 29.440 15.558 22.754 1.00 0.00 O ATOM 362 CB GLU A 27 29.852 12.377 22.243 1.00 0.00 C ATOM 363 CG GLU A 27 29.850 11.018 21.512 1.00 0.00 C ATOM 364 CD GLU A 27 28.476 10.326 21.467 1.00 0.00 C ATOM 365 OE1 GLU A 27 27.818 10.189 22.527 1.00 0.00 O ATOM 366 OE2 GLU A 27 28.043 9.866 20.381 1.00 0.00 O ATOM 0 H GLU A 27 31.411 14.662 21.653 1.00 0.00 H new ATOM 0 HA GLU A 27 29.078 13.303 20.460 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.799 12.487 22.771 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.065 12.368 22.997 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.202 11.167 20.491 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.562 10.354 22.002 1.00 0.00 H new ATOM 373 N CYS A 28 27.530 14.679 21.966 1.00 0.00 N ATOM 374 CA CYS A 28 26.616 15.687 22.504 1.00 0.00 C ATOM 375 C CYS A 28 26.517 15.622 24.042 1.00 0.00 C ATOM 376 O CYS A 28 25.986 14.658 24.607 1.00 0.00 O ATOM 377 CB CYS A 28 25.256 15.481 21.820 1.00 0.00 C ATOM 378 SG CYS A 28 23.948 16.642 22.289 1.00 0.00 S ATOM 0 H CYS A 28 27.042 13.929 21.477 1.00 0.00 H new ATOM 0 HA CYS A 28 26.992 16.688 22.291 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.401 15.544 20.741 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.912 14.470 22.037 1.00 0.00 H new ATOM 383 N LYS A 29 27.003 16.673 24.713 1.00 0.00 N ATOM 384 CA LYS A 29 26.981 16.895 26.175 1.00 0.00 C ATOM 385 C LYS A 29 26.874 18.398 26.439 1.00 0.00 C ATOM 386 O LYS A 29 27.806 19.139 26.128 1.00 0.00 O ATOM 387 CB LYS A 29 28.260 16.308 26.808 1.00 0.00 C ATOM 388 CG LYS A 29 28.413 16.555 28.326 1.00 0.00 C ATOM 389 CD LYS A 29 27.482 15.719 29.223 1.00 0.00 C ATOM 390 CE LYS A 29 27.980 14.273 29.291 1.00 0.00 C ATOM 391 NZ LYS A 29 27.079 13.380 30.056 1.00 0.00 N ATOM 0 H LYS A 29 27.453 17.446 24.222 1.00 0.00 H new ATOM 0 HA LYS A 29 26.124 16.394 26.625 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.276 15.233 26.627 1.00 0.00 H new ATOM 0 HB3 LYS A 29 29.126 16.730 26.298 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.445 16.349 28.609 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.232 17.611 28.526 1.00 0.00 H new ATOM 0 HD2 LYS A 29 27.447 16.148 30.225 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.466 15.744 28.830 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.090 13.886 28.278 1.00 0.00 H new ATOM 0 HE3 LYS A 29 28.970 14.258 29.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 27.471 12.417 30.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.992 13.728 31.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.140 13.368 29.608 1.00 0.00 H new ATOM 405 N CYS A 30 25.751 18.848 26.991 1.00 0.00 N ATOM 406 CA CYS A 30 25.290 20.236 26.838 1.00 0.00 C ATOM 407 C CYS A 30 24.951 20.998 28.139 1.00 0.00 C ATOM 408 O CYS A 30 25.069 20.471 29.246 1.00 0.00 O ATOM 409 CB CYS A 30 24.159 20.239 25.801 1.00 0.00 C ATOM 410 SG CYS A 30 22.919 18.926 25.873 1.00 0.00 S ATOM 0 H CYS A 30 25.132 18.267 27.557 1.00 0.00 H new ATOM 0 HA CYS A 30 26.135 20.826 26.483 1.00 0.00 H new ATOM 0 HB2 CYS A 30 23.637 21.192 25.882 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.616 20.209 24.812 1.00 0.00 H new ATOM 415 N VAL A 31 24.574 22.277 27.982 1.00 0.00 N ATOM 416 CA VAL A 31 24.746 23.363 28.969 1.00 0.00 C ATOM 417 C VAL A 31 23.452 24.145 29.274 1.00 0.00 C ATOM 418 O VAL A 31 22.639 24.346 28.370 1.00 0.00 O ATOM 419 CB VAL A 31 25.778 24.379 28.435 1.00 0.00 C ATOM 420 CG1 VAL A 31 27.100 23.724 28.027 1.00 0.00 C ATOM 421 CG2 VAL A 31 25.197 25.140 27.235 1.00 0.00 C ATOM 0 H VAL A 31 24.121 22.600 27.127 1.00 0.00 H new ATOM 0 HA VAL A 31 25.070 22.878 29.890 1.00 0.00 H new ATOM 0 HB VAL A 31 25.992 25.067 29.253 1.00 0.00 H new ATOM 0 HG11 VAL A 31 27.786 24.487 27.660 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.541 23.225 28.890 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.916 22.992 27.240 1.00 0.00 H new ATOM 0 HG21 VAL A 31 25.933 25.854 26.866 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.947 24.434 26.443 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.297 25.673 27.543 1.00 0.00 H new ATOM 431 N PRO A 32 23.251 24.672 30.492 1.00 0.00 N ATOM 432 CA PRO A 32 22.138 25.573 30.789 1.00 0.00 C ATOM 433 C PRO A 32 22.336 26.957 30.146 1.00 0.00 C ATOM 434 O PRO A 32 23.470 27.395 29.916 1.00 0.00 O ATOM 435 CB PRO A 32 22.085 25.643 32.315 1.00 0.00 C ATOM 436 CG PRO A 32 23.558 25.512 32.703 1.00 0.00 C ATOM 437 CD PRO A 32 24.131 24.564 31.643 1.00 0.00 C ATOM 0 HA PRO A 32 21.197 25.211 30.374 1.00 0.00 H new ATOM 0 HB2 PRO A 32 21.655 26.582 32.664 1.00 0.00 H new ATOM 0 HB3 PRO A 32 21.481 24.840 32.737 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.063 26.478 32.691 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.673 25.105 33.708 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.152 24.843 31.381 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.165 23.539 32.013 1.00 0.00 H new ATOM 445 N TYR A 33 21.225 27.655 29.898 1.00 0.00 N ATOM 446 CA TYR A 33 21.137 29.034 29.386 1.00 0.00 C ATOM 447 C TYR A 33 20.131 29.864 30.192 1.00 0.00 C ATOM 448 O TYR A 33 20.495 30.980 30.630 1.00 0.00 O ATOM 449 CB TYR A 33 20.840 29.025 27.873 1.00 0.00 C ATOM 450 CG TYR A 33 19.474 28.495 27.455 1.00 0.00 C ATOM 451 CD1 TYR A 33 18.378 29.372 27.366 1.00 0.00 C ATOM 452 CD2 TYR A 33 19.298 27.136 27.133 1.00 0.00 C ATOM 453 CE1 TYR A 33 17.105 28.888 27.004 1.00 0.00 C ATOM 454 CE2 TYR A 33 18.029 26.650 26.744 1.00 0.00 C ATOM 455 CZ TYR A 33 16.921 27.524 26.707 1.00 0.00 C ATOM 456 OH TYR A 33 15.673 27.076 26.391 1.00 0.00 O ATOM 457 OXT TYR A 33 19.014 29.370 30.468 1.00 0.00 O ATOM 0 H TYR A 33 20.302 27.251 30.058 1.00 0.00 H new ATOM 0 HA TYR A 33 22.102 29.523 29.518 1.00 0.00 H new ATOM 0 HB2 TYR A 33 20.941 30.044 27.499 1.00 0.00 H new ATOM 0 HB3 TYR A 33 21.605 28.427 27.378 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.513 30.423 27.576 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.139 26.460 27.184 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.266 29.567 26.954 1.00 0.00 H new ATOM 0 HE2 TYR A 33 17.907 25.611 26.475 1.00 0.00 H new ATOM 0 HH TYR A 33 15.707 26.113 26.210 1.00 0.00 H new TER 467 TYR A 33