USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 219 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 6 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 13 SER OG : rot 107:sc= 1.28 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00206 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.0237 USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00856) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 10.719 21.653 22.526 1.00 0.00 N ATOM 62 CA ASN A 6 10.446 21.589 21.088 1.00 0.00 C ATOM 63 C ASN A 6 11.784 21.647 20.338 1.00 0.00 C ATOM 64 O ASN A 6 12.424 22.704 20.307 1.00 0.00 O ATOM 65 CB ASN A 6 9.517 22.742 20.633 1.00 0.00 C ATOM 66 CG ASN A 6 8.052 22.603 21.033 1.00 0.00 C ATOM 67 OD1 ASN A 6 7.666 21.775 21.852 1.00 0.00 O ATOM 68 ND2 ASN A 6 7.193 23.397 20.436 1.00 0.00 N ATOM 0 HA ASN A 6 9.928 20.656 20.863 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.900 23.677 21.043 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.573 22.823 19.547 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.199 23.327 20.652 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.520 24.083 19.756 1.00 0.00 H new ATOM 75 N LEU A 7 12.190 20.553 19.677 1.00 0.00 N ATOM 76 CA LEU A 7 13.406 20.564 18.853 1.00 0.00 C ATOM 77 C LEU A 7 13.378 21.713 17.844 1.00 0.00 C ATOM 78 O LEU A 7 14.395 22.378 17.722 1.00 0.00 O ATOM 79 CB LEU A 7 13.661 19.197 18.190 1.00 0.00 C ATOM 80 CG LEU A 7 14.824 19.198 17.162 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.482 17.818 17.177 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.345 19.422 15.725 1.00 0.00 C ATOM 0 H LEU A 7 11.700 19.659 19.696 1.00 0.00 H new ATOM 0 HA LEU A 7 14.255 20.743 19.513 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.877 18.463 18.967 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.749 18.872 17.690 1.00 0.00 H new ATOM 0 HG LEU A 7 15.498 20.006 17.446 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.303 17.798 16.460 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.867 17.609 18.175 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.746 17.061 16.906 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.201 19.413 15.050 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.653 18.628 15.444 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.839 20.385 15.656 1.00 0.00 H new ATOM 94 N ARG A 8 12.240 22.027 17.208 1.00 0.00 N ATOM 95 CA ARG A 8 12.126 23.089 16.190 1.00 0.00 C ATOM 96 C ARG A 8 12.521 24.484 16.709 1.00 0.00 C ATOM 97 O ARG A 8 13.045 25.290 15.943 1.00 0.00 O ATOM 98 CB ARG A 8 10.698 23.096 15.609 1.00 0.00 C ATOM 99 CG ARG A 8 10.630 23.248 14.082 1.00 0.00 C ATOM 100 CD ARG A 8 11.325 24.502 13.541 1.00 0.00 C ATOM 101 NE ARG A 8 10.829 24.871 12.205 1.00 0.00 N ATOM 102 CZ ARG A 8 11.080 24.324 11.031 1.00 0.00 C ATOM 103 NH1 ARG A 8 11.948 23.375 10.827 1.00 0.00 N ATOM 104 NH2 ARG A 8 10.414 24.772 10.009 1.00 0.00 N ATOM 0 H ARG A 8 11.359 21.545 17.387 1.00 0.00 H new ATOM 0 HA ARG A 8 12.844 22.858 15.403 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.200 22.168 15.891 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.137 23.911 16.067 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.081 22.369 13.621 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.584 23.267 13.777 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.165 25.332 14.230 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.400 24.330 13.494 1.00 0.00 H new ATOM 0 HE ARG A 8 10.196 25.670 12.184 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.490 23.004 11.607 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.085 23.003 9.887 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.729 25.518 10.134 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.576 24.378 9.082 1.00 0.00 H new ATOM 118 N ARG A 9 12.344 24.774 18.005 1.00 0.00 N ATOM 119 CA ARG A 9 12.746 26.065 18.602 1.00 0.00 C ATOM 120 C ARG A 9 14.232 26.125 18.951 1.00 0.00 C ATOM 121 O ARG A 9 14.851 27.168 18.745 1.00 0.00 O ATOM 122 CB ARG A 9 11.850 26.414 19.798 1.00 0.00 C ATOM 123 CG ARG A 9 10.434 26.779 19.317 1.00 0.00 C ATOM 124 CD ARG A 9 9.581 27.429 20.415 1.00 0.00 C ATOM 125 NE ARG A 9 10.125 28.746 20.805 1.00 0.00 N ATOM 126 CZ ARG A 9 9.458 29.850 21.083 1.00 0.00 C ATOM 127 NH1 ARG A 9 8.160 29.890 21.170 1.00 0.00 N ATOM 128 NH2 ARG A 9 10.123 30.947 21.284 1.00 0.00 N ATOM 0 H ARG A 9 11.921 24.127 18.670 1.00 0.00 H new ATOM 0 HA ARG A 9 12.598 26.830 17.840 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.802 25.568 20.484 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.280 27.249 20.352 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.508 27.461 18.470 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.934 25.879 18.960 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.556 27.546 20.062 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.545 26.775 21.286 1.00 0.00 H new ATOM 0 HE ARG A 9 11.141 28.810 20.867 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.612 29.042 21.021 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.690 30.769 21.388 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.141 30.944 21.226 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.627 31.812 21.500 1.00 0.00 H new ATOM 142 N CYS A 10 14.838 25.005 19.346 1.00 0.00 N ATOM 143 CA CYS A 10 16.299 24.886 19.367 1.00 0.00 C ATOM 144 C CYS A 10 16.851 24.959 17.930 1.00 0.00 C ATOM 145 O CYS A 10 17.773 25.720 17.662 1.00 0.00 O ATOM 146 CB CYS A 10 16.677 23.586 20.089 1.00 0.00 C ATOM 147 SG CYS A 10 18.431 23.110 20.056 1.00 0.00 S ATOM 0 H CYS A 10 14.343 24.169 19.655 1.00 0.00 H new ATOM 0 HA CYS A 10 16.750 25.713 19.915 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.368 23.674 21.131 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.096 22.774 19.652 1.00 0.00 H new ATOM 152 N GLU A 11 16.228 24.252 16.982 1.00 0.00 N ATOM 153 CA GLU A 11 16.571 24.188 15.558 1.00 0.00 C ATOM 154 C GLU A 11 16.703 25.581 14.952 1.00 0.00 C ATOM 155 O GLU A 11 17.769 25.948 14.469 1.00 0.00 O ATOM 156 CB GLU A 11 15.541 23.326 14.810 1.00 0.00 C ATOM 157 CG GLU A 11 15.984 22.812 13.446 1.00 0.00 C ATOM 158 CD GLU A 11 14.833 22.844 12.431 1.00 0.00 C ATOM 159 OE1 GLU A 11 13.910 21.998 12.496 1.00 0.00 O ATOM 160 OE2 GLU A 11 14.852 23.711 11.528 1.00 0.00 O ATOM 0 H GLU A 11 15.419 23.672 17.203 1.00 0.00 H new ATOM 0 HA GLU A 11 17.547 23.714 15.454 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.286 22.471 15.436 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.630 23.910 14.681 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.811 23.419 13.079 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.356 21.792 13.544 1.00 0.00 H new ATOM 167 N LEU A 12 15.658 26.398 15.054 1.00 0.00 N ATOM 168 CA LEU A 12 15.650 27.748 14.503 1.00 0.00 C ATOM 169 C LEU A 12 16.631 28.697 15.191 1.00 0.00 C ATOM 170 O LEU A 12 17.317 29.465 14.516 1.00 0.00 O ATOM 171 CB LEU A 12 14.224 28.281 14.603 1.00 0.00 C ATOM 172 CG LEU A 12 13.365 27.808 13.427 1.00 0.00 C ATOM 173 CD1 LEU A 12 11.895 28.089 13.745 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.696 28.559 12.133 1.00 0.00 C ATOM 0 H LEU A 12 14.790 26.140 15.523 1.00 0.00 H new ATOM 0 HA LEU A 12 15.983 27.697 13.467 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.775 27.949 15.539 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.242 29.371 14.627 1.00 0.00 H new ATOM 0 HG LEU A 12 13.564 26.746 13.285 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.273 27.756 12.914 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.609 27.552 14.650 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.754 29.159 13.898 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.062 28.190 11.326 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.519 29.625 12.275 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.743 28.397 11.876 1.00 0.00 H new ATOM 186 N SER A 13 16.750 28.618 16.516 1.00 0.00 N ATOM 187 CA SER A 13 17.716 29.425 17.279 1.00 0.00 C ATOM 188 C SER A 13 19.177 29.062 16.963 1.00 0.00 C ATOM 189 O SER A 13 20.077 29.895 17.072 1.00 0.00 O ATOM 190 CB SER A 13 17.452 29.246 18.770 1.00 0.00 C ATOM 191 OG SER A 13 16.089 29.491 19.075 1.00 0.00 O ATOM 0 H SER A 13 16.184 27.997 17.094 1.00 0.00 H new ATOM 0 HA SER A 13 17.577 30.466 16.986 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.720 28.234 19.072 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.084 29.927 19.340 1.00 0.00 H new ATOM 0 HG SER A 13 15.639 28.642 19.266 1.00 0.00 H new ATOM 197 N CYS A 14 19.398 27.827 16.510 1.00 0.00 N ATOM 198 CA CYS A 14 20.663 27.293 16.017 1.00 0.00 C ATOM 199 C CYS A 14 20.912 27.536 14.521 1.00 0.00 C ATOM 200 O CYS A 14 22.047 27.461 14.052 1.00 0.00 O ATOM 201 CB CYS A 14 20.637 25.798 16.286 1.00 0.00 C ATOM 202 SG CYS A 14 20.907 25.312 18.004 1.00 0.00 S ATOM 0 H CYS A 14 18.651 27.133 16.477 1.00 0.00 H new ATOM 0 HA CYS A 14 21.473 27.809 16.532 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.673 25.405 15.963 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.398 25.322 15.668 1.00 0.00 H new ATOM 207 N ARG A 15 19.882 27.852 13.740 1.00 0.00 N ATOM 208 CA ARG A 15 20.018 28.150 12.305 1.00 0.00 C ATOM 209 C ARG A 15 20.423 29.588 12.013 1.00 0.00 C ATOM 210 O ARG A 15 21.021 29.834 10.965 1.00 0.00 O ATOM 211 CB ARG A 15 18.673 27.870 11.682 1.00 0.00 C ATOM 212 CG ARG A 15 18.473 26.362 11.431 1.00 0.00 C ATOM 213 CD ARG A 15 17.017 25.997 11.101 1.00 0.00 C ATOM 214 NE ARG A 15 16.441 26.869 10.059 1.00 0.00 N ATOM 215 CZ ARG A 15 15.233 26.786 9.532 1.00 0.00 C ATOM 216 NH1 ARG A 15 14.359 25.870 9.831 1.00 0.00 N ATOM 217 NH2 ARG A 15 14.848 27.672 8.673 1.00 0.00 N ATOM 0 H ARG A 15 18.922 27.911 14.080 1.00 0.00 H new ATOM 0 HA ARG A 15 20.816 27.532 11.894 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.883 28.240 12.336 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.587 28.412 10.740 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.116 26.048 10.609 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.790 25.807 12.314 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.972 24.960 10.769 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.413 26.069 12.006 1.00 0.00 H new ATOM 0 HE ARG A 15 17.040 27.616 9.708 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.589 25.150 10.516 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.444 25.872 9.380 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.476 28.430 8.406 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.916 27.613 8.262 1.00 0.00 H new ATOM 231 N SER A 16 20.243 30.485 12.989 1.00 0.00 N ATOM 232 CA SER A 16 20.861 31.826 13.088 1.00 0.00 C ATOM 233 C SER A 16 22.391 31.835 12.877 1.00 0.00 C ATOM 234 O SER A 16 23.011 32.895 12.840 1.00 0.00 O ATOM 235 CB SER A 16 20.614 32.371 14.507 1.00 0.00 C ATOM 236 OG SER A 16 19.234 32.386 14.833 1.00 0.00 O ATOM 0 H SER A 16 19.628 30.290 13.779 1.00 0.00 H new ATOM 0 HA SER A 16 20.408 32.426 12.299 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.152 31.758 15.230 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.016 33.381 14.584 1.00 0.00 H new ATOM 0 HG SER A 16 19.116 32.736 15.741 1.00 0.00 H new ATOM 242 N LEU A 17 22.993 30.645 12.806 1.00 0.00 N ATOM 243 CA LEU A 17 24.408 30.338 12.929 1.00 0.00 C ATOM 244 C LEU A 17 24.956 29.595 11.693 1.00 0.00 C ATOM 245 O LEU A 17 26.150 29.289 11.648 1.00 0.00 O ATOM 246 CB LEU A 17 24.559 29.455 14.186 1.00 0.00 C ATOM 247 CG LEU A 17 23.637 29.768 15.389 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.937 28.770 16.505 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.941 31.154 15.963 1.00 0.00 C ATOM 0 H LEU A 17 22.446 29.799 12.646 1.00 0.00 H new ATOM 0 HA LEU A 17 24.980 31.263 13.007 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.390 28.419 13.892 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.592 29.526 14.526 1.00 0.00 H new ATOM 0 HG LEU A 17 22.604 29.716 15.046 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.295 28.977 17.361 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.750 27.757 16.148 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.981 28.862 16.804 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.280 31.351 16.807 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.978 31.190 16.297 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.782 31.909 15.194 1.00 0.00 H new ATOM 261 N GLY A 18 24.095 29.227 10.737 1.00 0.00 N ATOM 262 CA GLY A 18 24.443 28.344 9.615 1.00 0.00 C ATOM 263 C GLY A 18 24.581 26.863 9.998 1.00 0.00 C ATOM 264 O GLY A 18 25.339 26.133 9.357 1.00 0.00 O ATOM 0 H GLY A 18 23.124 29.538 10.720 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.679 28.438 8.843 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.382 28.684 9.178 1.00 0.00 H new ATOM 268 N LEU A 19 23.906 26.429 11.068 1.00 0.00 N ATOM 269 CA LEU A 19 23.935 25.070 11.627 1.00 0.00 C ATOM 270 C LEU A 19 22.532 24.431 11.591 1.00 0.00 C ATOM 271 O LEU A 19 21.560 25.059 11.166 1.00 0.00 O ATOM 272 CB LEU A 19 24.484 25.135 13.076 1.00 0.00 C ATOM 273 CG LEU A 19 25.814 25.882 13.292 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.192 25.868 14.773 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.969 25.241 12.524 1.00 0.00 C ATOM 0 H LEU A 19 23.292 27.048 11.597 1.00 0.00 H new ATOM 0 HA LEU A 19 24.590 24.442 11.023 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.727 25.605 13.703 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.608 24.114 13.437 1.00 0.00 H new ATOM 0 HG LEU A 19 25.658 26.898 12.929 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.134 26.399 14.913 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.410 26.358 15.353 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.303 24.838 15.111 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.885 25.803 12.708 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.101 24.212 12.858 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.746 25.250 11.457 1.00 0.00 H new ATOM 287 N LEU A 20 22.427 23.193 12.081 1.00 0.00 N ATOM 288 CA LEU A 20 21.183 22.612 12.598 1.00 0.00 C ATOM 289 C LEU A 20 21.076 22.895 14.106 1.00 0.00 C ATOM 290 O LEU A 20 22.082 23.205 14.737 1.00 0.00 O ATOM 291 CB LEU A 20 21.175 21.100 12.288 1.00 0.00 C ATOM 292 CG LEU A 20 19.971 20.315 12.844 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.652 20.811 12.251 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.049 18.828 12.518 1.00 0.00 C ATOM 0 H LEU A 20 23.220 22.553 12.131 1.00 0.00 H new ATOM 0 HA LEU A 20 20.314 23.061 12.118 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.204 20.968 11.206 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.089 20.660 12.687 1.00 0.00 H new ATOM 0 HG LEU A 20 20.005 20.474 13.922 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.826 20.234 12.667 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.517 21.865 12.495 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.671 20.689 11.168 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.178 18.319 12.931 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.069 18.693 11.437 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.956 18.407 12.953 1.00 0.00 H new ATOM 306 N GLY A 21 19.897 22.700 14.696 1.00 0.00 N ATOM 307 CA GLY A 21 19.722 22.534 16.145 1.00 0.00 C ATOM 308 C GLY A 21 18.967 21.258 16.507 1.00 0.00 C ATOM 309 O GLY A 21 18.124 20.790 15.746 1.00 0.00 O ATOM 0 H GLY A 21 19.021 22.652 14.176 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.700 22.521 16.625 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.184 23.394 16.542 1.00 0.00 H new ATOM 313 N LYS A 22 19.297 20.688 17.663 1.00 0.00 N ATOM 314 CA LYS A 22 18.825 19.414 18.201 1.00 0.00 C ATOM 315 C LYS A 22 18.561 19.596 19.696 1.00 0.00 C ATOM 316 O LYS A 22 19.443 20.046 20.418 1.00 0.00 O ATOM 317 CB LYS A 22 19.925 18.351 17.991 1.00 0.00 C ATOM 318 CG LYS A 22 20.164 17.892 16.544 1.00 0.00 C ATOM 319 CD LYS A 22 18.931 17.268 15.878 1.00 0.00 C ATOM 320 CE LYS A 22 19.363 16.259 14.810 1.00 0.00 C ATOM 321 NZ LYS A 22 18.212 15.780 14.012 1.00 0.00 N ATOM 0 H LYS A 22 19.954 21.141 18.299 1.00 0.00 H new ATOM 0 HA LYS A 22 17.912 19.094 17.700 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.862 18.747 18.383 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.673 17.476 18.590 1.00 0.00 H new ATOM 0 HG2 LYS A 22 20.491 18.746 15.952 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.977 17.166 16.533 1.00 0.00 H new ATOM 0 HD2 LYS A 22 18.314 16.773 16.628 1.00 0.00 H new ATOM 0 HD3 LYS A 22 18.319 18.048 15.426 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.097 16.720 14.149 1.00 0.00 H new ATOM 0 HE3 LYS A 22 19.853 15.411 15.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.543 15.099 13.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.523 15.318 14.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.760 16.587 13.536 1.00 0.00 H new ATOM 335 N CYS A 23 17.371 19.236 20.169 1.00 0.00 N ATOM 336 CA CYS A 23 17.026 19.249 21.598 1.00 0.00 C ATOM 337 C CYS A 23 16.371 17.921 22.025 1.00 0.00 C ATOM 338 O CYS A 23 15.303 17.858 22.634 1.00 0.00 O ATOM 339 CB CYS A 23 16.237 20.516 21.931 1.00 0.00 C ATOM 340 SG CYS A 23 15.996 20.824 23.707 1.00 0.00 S ATOM 0 H CYS A 23 16.607 18.923 19.569 1.00 0.00 H new ATOM 0 HA CYS A 23 17.928 19.303 22.207 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.752 21.372 21.495 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.260 20.454 21.452 1.00 0.00 H new ATOM 0 HG CYS A 23 15.319 21.922 23.869 1.00 0.00 H new ATOM 345 N ILE A 24 17.026 16.844 21.602 1.00 0.00 N ATOM 346 CA ILE A 24 16.640 15.443 21.749 1.00 0.00 C ATOM 347 C ILE A 24 16.668 15.009 23.222 1.00 0.00 C ATOM 348 O ILE A 24 15.695 14.437 23.709 1.00 0.00 O ATOM 349 CB ILE A 24 17.598 14.559 20.914 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.794 15.119 19.482 1.00 0.00 C ATOM 351 CG2 ILE A 24 17.069 13.115 20.873 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.673 14.261 18.567 1.00 0.00 C ATOM 0 H ILE A 24 17.913 16.935 21.107 1.00 0.00 H new ATOM 0 HA ILE A 24 15.619 15.323 21.387 1.00 0.00 H new ATOM 0 HB ILE A 24 18.576 14.566 21.395 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.815 15.235 19.016 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.233 16.114 19.554 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.746 12.496 20.284 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.007 12.721 21.888 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.079 13.103 20.418 1.00 0.00 H new ATOM 0 HD11 ILE A 24 18.751 14.735 17.588 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.667 14.165 19.003 1.00 0.00 H new ATOM 0 HD13 ILE A 24 18.228 13.272 18.457 1.00 0.00 H new ATOM 364 N GLY A 25 17.731 15.341 23.959 1.00 0.00 N ATOM 365 CA GLY A 25 17.877 14.999 25.381 1.00 0.00 C ATOM 366 C GLY A 25 17.044 15.866 26.342 1.00 0.00 C ATOM 367 O GLY A 25 17.272 15.824 27.552 1.00 0.00 O ATOM 0 H GLY A 25 18.524 15.860 23.584 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.596 13.955 25.520 1.00 0.00 H new ATOM 0 HA3 GLY A 25 18.928 15.085 25.655 1.00 0.00 H new ATOM 371 N GLU A 26 16.124 16.685 25.818 1.00 0.00 N ATOM 372 CA GLU A 26 15.515 17.847 26.492 1.00 0.00 C ATOM 373 C GLU A 26 16.558 18.906 26.940 1.00 0.00 C ATOM 374 O GLU A 26 16.333 19.679 27.877 1.00 0.00 O ATOM 375 CB GLU A 26 14.516 17.443 27.601 1.00 0.00 C ATOM 376 CG GLU A 26 13.606 16.228 27.332 1.00 0.00 C ATOM 377 CD GLU A 26 12.583 16.379 26.188 1.00 0.00 C ATOM 378 OE1 GLU A 26 11.973 17.461 26.028 1.00 0.00 O ATOM 379 OE2 GLU A 26 12.291 15.352 25.518 1.00 0.00 O ATOM 0 H GLU A 26 15.766 16.554 24.872 1.00 0.00 H new ATOM 0 HA GLU A 26 14.912 18.352 25.737 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.085 17.243 28.509 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.878 18.302 27.808 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.239 15.368 27.113 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.063 15.998 28.249 1.00 0.00 H new ATOM 386 N GLU A 27 17.715 18.948 26.262 1.00 0.00 N ATOM 387 CA GLU A 27 18.693 20.047 26.295 1.00 0.00 C ATOM 388 C GLU A 27 19.214 20.348 24.876 1.00 0.00 C ATOM 389 O GLU A 27 19.357 19.433 24.060 1.00 0.00 O ATOM 390 CB GLU A 27 19.849 19.778 27.279 1.00 0.00 C ATOM 391 CG GLU A 27 20.758 18.581 26.932 1.00 0.00 C ATOM 392 CD GLU A 27 22.093 18.649 27.686 1.00 0.00 C ATOM 393 OE1 GLU A 27 22.834 19.647 27.500 1.00 0.00 O ATOM 394 OE2 GLU A 27 22.414 17.719 28.467 1.00 0.00 O ATOM 0 H GLU A 27 18.007 18.186 25.650 1.00 0.00 H new ATOM 0 HA GLU A 27 18.177 20.932 26.667 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.467 20.674 27.339 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.427 19.615 28.271 1.00 0.00 H new ATOM 0 HG2 GLU A 27 20.246 17.651 27.180 1.00 0.00 H new ATOM 0 HG3 GLU A 27 20.946 18.565 25.858 1.00 0.00 H new ATOM 401 N CYS A 28 19.485 21.618 24.560 1.00 0.00 N ATOM 402 CA CYS A 28 19.770 22.065 23.191 1.00 0.00 C ATOM 403 C CYS A 28 21.259 21.920 22.804 1.00 0.00 C ATOM 404 O CYS A 28 22.160 22.102 23.633 1.00 0.00 O ATOM 405 CB CYS A 28 19.229 23.499 23.030 1.00 0.00 C ATOM 406 SG CYS A 28 19.395 24.306 21.404 1.00 0.00 S ATOM 0 H CYS A 28 19.513 22.369 25.249 1.00 0.00 H new ATOM 0 HA CYS A 28 19.258 21.413 22.484 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.170 23.486 23.289 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.729 24.128 23.766 1.00 0.00 H new ATOM 411 N LYS A 29 21.513 21.616 21.527 1.00 0.00 N ATOM 412 CA LYS A 29 22.809 21.641 20.828 1.00 0.00 C ATOM 413 C LYS A 29 22.604 22.208 19.413 1.00 0.00 C ATOM 414 O LYS A 29 21.628 21.842 18.762 1.00 0.00 O ATOM 415 CB LYS A 29 23.388 20.207 20.757 1.00 0.00 C ATOM 416 CG LYS A 29 24.848 20.233 20.260 1.00 0.00 C ATOM 417 CD LYS A 29 25.408 18.902 19.742 1.00 0.00 C ATOM 418 CE LYS A 29 25.592 17.816 20.795 1.00 0.00 C ATOM 419 NZ LYS A 29 26.599 18.173 21.822 1.00 0.00 N ATOM 0 H LYS A 29 20.761 21.323 20.904 1.00 0.00 H new ATOM 0 HA LYS A 29 23.513 22.274 21.369 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.342 19.742 21.742 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.781 19.597 20.087 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.926 20.972 19.462 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.482 20.578 21.077 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.741 18.524 18.967 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.371 19.092 19.269 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.636 17.624 21.282 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.892 16.890 20.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 26.707 17.384 22.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.512 18.363 21.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.286 19.022 22.335 1.00 0.00 H new ATOM 433 N CYS A 30 23.537 23.009 18.894 1.00 0.00 N ATOM 434 CA CYS A 30 23.612 23.335 17.462 1.00 0.00 C ATOM 435 C CYS A 30 24.768 22.589 16.800 1.00 0.00 C ATOM 436 O CYS A 30 25.849 22.439 17.376 1.00 0.00 O ATOM 437 CB CYS A 30 23.722 24.839 17.186 1.00 0.00 C ATOM 438 SG CYS A 30 22.808 25.922 18.313 1.00 0.00 S ATOM 0 H CYS A 30 24.265 23.453 19.454 1.00 0.00 H new ATOM 0 HA CYS A 30 22.669 23.007 17.025 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.775 25.118 17.220 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.374 25.028 16.170 1.00 0.00 H new ATOM 443 N VAL A 31 24.532 22.103 15.588 1.00 0.00 N ATOM 444 CA VAL A 31 25.237 20.944 15.034 1.00 0.00 C ATOM 445 C VAL A 31 25.627 21.222 13.571 1.00 0.00 C ATOM 446 O VAL A 31 24.746 21.628 12.808 1.00 0.00 O ATOM 447 CB VAL A 31 24.347 19.681 15.152 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.255 18.448 15.174 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.464 19.628 16.408 1.00 0.00 C ATOM 0 H VAL A 31 23.841 22.502 14.953 1.00 0.00 H new ATOM 0 HA VAL A 31 26.151 20.766 15.600 1.00 0.00 H new ATOM 0 HB VAL A 31 23.675 19.709 14.294 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.645 17.548 15.257 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.837 18.408 14.253 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.930 18.508 16.028 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.878 18.709 16.402 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.094 19.651 17.297 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.792 20.486 16.417 1.00 0.00 H new ATOM 459 N PRO A 32 26.898 21.044 13.147 1.00 0.00 N ATOM 460 CA PRO A 32 27.334 21.278 11.760 1.00 0.00 C ATOM 461 C PRO A 32 26.734 20.282 10.748 1.00 0.00 C ATOM 462 O PRO A 32 27.380 19.304 10.368 1.00 0.00 O ATOM 463 CB PRO A 32 28.875 21.267 11.792 1.00 0.00 C ATOM 464 CG PRO A 32 29.201 21.607 13.242 1.00 0.00 C ATOM 465 CD PRO A 32 28.074 20.912 13.999 1.00 0.00 C ATOM 0 HA PRO A 32 26.963 22.237 11.399 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.276 20.294 11.508 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.296 21.999 11.103 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.181 21.232 13.537 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.205 22.683 13.417 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.311 19.864 14.182 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.909 21.376 14.971 1.00 0.00 H new ATOM 473 N TYR A 33 25.486 20.539 10.337 1.00 0.00 N ATOM 474 CA TYR A 33 24.658 19.731 9.432 1.00 0.00 C ATOM 475 C TYR A 33 25.425 19.165 8.229 1.00 0.00 C ATOM 476 O TYR A 33 26.027 19.950 7.457 1.00 0.00 O ATOM 477 CB TYR A 33 23.449 20.590 9.010 1.00 0.00 C ATOM 478 CG TYR A 33 22.288 19.808 8.435 1.00 0.00 C ATOM 479 CD1 TYR A 33 21.542 18.977 9.287 1.00 0.00 C ATOM 480 CD2 TYR A 33 21.936 19.921 7.077 1.00 0.00 C ATOM 481 CE1 TYR A 33 20.481 18.207 8.770 1.00 0.00 C ATOM 482 CE2 TYR A 33 20.860 19.170 6.560 1.00 0.00 C ATOM 483 CZ TYR A 33 20.141 18.297 7.404 1.00 0.00 C ATOM 484 OH TYR A 33 19.140 17.516 6.915 1.00 0.00 O ATOM 485 OXT TYR A 33 25.449 17.919 8.087 1.00 0.00 O ATOM 0 H TYR A 33 24.993 21.376 10.650 1.00 0.00 H new ATOM 0 HA TYR A 33 24.321 18.841 9.964 1.00 0.00 H new ATOM 0 HB2 TYR A 33 23.098 21.150 9.877 1.00 0.00 H new ATOM 0 HB3 TYR A 33 23.779 21.320 8.271 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.782 18.928 10.339 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.491 20.584 6.430 1.00 0.00 H new ATOM 0 HE1 TYR A 33 19.927 17.547 9.421 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.587 19.263 5.519 1.00 0.00 H new ATOM 0 HH TYR A 33 19.024 17.694 5.958 1.00 0.00 H new