USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 223 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 4 ASN : amide:sc= -0.174 K(o=-0.17,f=-2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0.587 (180deg=0.587) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 11.954 22.751 20.330 1.00 0.00 N ATOM 34 CA CYS A 3 12.777 23.195 19.206 1.00 0.00 C ATOM 35 C CYS A 3 12.663 22.267 17.979 1.00 0.00 C ATOM 36 O CYS A 3 12.313 21.088 18.104 1.00 0.00 O ATOM 37 CB CYS A 3 14.188 23.480 19.742 1.00 0.00 C ATOM 38 SG CYS A 3 15.305 24.368 18.628 1.00 0.00 S ATOM 0 HA CYS A 3 12.410 24.132 18.786 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.094 24.056 20.663 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.652 22.530 20.006 1.00 0.00 H new ATOM 43 N ASN A 4 12.938 22.777 16.774 1.00 0.00 N ATOM 44 CA ASN A 4 13.142 21.974 15.563 1.00 0.00 C ATOM 45 C ASN A 4 14.551 21.368 15.617 1.00 0.00 C ATOM 46 O ASN A 4 15.512 21.827 14.988 1.00 0.00 O ATOM 47 CB ASN A 4 12.856 22.820 14.315 1.00 0.00 C ATOM 48 CG ASN A 4 12.883 22.018 13.023 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.265 20.856 12.960 1.00 0.00 O ATOM 50 ND2 ASN A 4 12.467 22.630 11.941 1.00 0.00 N ATOM 0 H ASN A 4 13.027 23.780 16.610 1.00 0.00 H new ATOM 0 HA ASN A 4 12.441 21.141 15.507 1.00 0.00 H new ATOM 0 HB2 ASN A 4 11.879 23.292 14.421 1.00 0.00 H new ATOM 0 HB3 ASN A 4 13.592 23.622 14.252 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.462 22.139 11.047 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.149 23.598 11.993 1.00 0.00 H new ATOM 57 N LEU A 5 14.665 20.371 16.487 1.00 0.00 N ATOM 58 CA LEU A 5 15.917 19.788 16.947 1.00 0.00 C ATOM 59 C LEU A 5 16.547 18.906 15.868 1.00 0.00 C ATOM 60 O LEU A 5 17.763 18.939 15.705 1.00 0.00 O ATOM 61 CB LEU A 5 15.625 19.038 18.253 1.00 0.00 C ATOM 62 CG LEU A 5 15.261 19.988 19.413 1.00 0.00 C ATOM 63 CD1 LEU A 5 14.623 19.183 20.542 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.523 20.657 19.969 1.00 0.00 C ATOM 0 H LEU A 5 13.849 19.928 16.909 1.00 0.00 H new ATOM 0 HA LEU A 5 16.659 20.561 17.145 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.805 18.338 18.090 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.498 18.448 18.532 1.00 0.00 H new ATOM 0 HG LEU A 5 14.573 20.746 19.037 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.364 19.851 21.364 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.721 18.693 20.175 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.327 18.430 20.895 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.251 21.324 20.787 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.208 19.893 20.337 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.009 21.230 19.179 1.00 0.00 H new ATOM 76 N ARG A 6 15.731 18.259 15.028 1.00 0.00 N ATOM 77 CA ARG A 6 16.177 17.581 13.793 1.00 0.00 C ATOM 78 C ARG A 6 16.984 18.528 12.892 1.00 0.00 C ATOM 79 O ARG A 6 18.047 18.150 12.399 1.00 0.00 O ATOM 80 CB ARG A 6 14.944 16.998 13.068 1.00 0.00 C ATOM 81 CG ARG A 6 15.223 15.876 12.050 1.00 0.00 C ATOM 82 CD ARG A 6 15.966 16.306 10.775 1.00 0.00 C ATOM 83 NE ARG A 6 15.813 15.306 9.707 1.00 0.00 N ATOM 84 CZ ARG A 6 16.573 15.118 8.644 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.664 15.787 8.403 1.00 0.00 N ATOM 86 NH2 ARG A 6 16.222 14.216 7.779 1.00 0.00 N ATOM 0 H ARG A 6 14.726 18.187 15.184 1.00 0.00 H new ATOM 0 HA ARG A 6 16.850 16.764 14.051 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.254 16.615 13.820 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.434 17.811 12.551 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.806 15.098 12.544 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.273 15.427 11.761 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.582 17.268 10.434 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.024 16.446 10.997 1.00 0.00 H new ATOM 0 HE ARG A 6 15.016 14.676 9.800 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.976 16.506 9.056 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.206 15.592 7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.374 13.669 7.928 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.794 14.054 6.950 1.00 0.00 H new ATOM 100 N ARG A 7 16.524 19.773 12.716 1.00 0.00 N ATOM 101 CA ARG A 7 17.191 20.821 11.909 1.00 0.00 C ATOM 102 C ARG A 7 18.389 21.478 12.615 1.00 0.00 C ATOM 103 O ARG A 7 19.211 22.128 11.964 1.00 0.00 O ATOM 104 CB ARG A 7 16.112 21.847 11.532 1.00 0.00 C ATOM 105 CG ARG A 7 16.450 22.739 10.332 1.00 0.00 C ATOM 106 CD ARG A 7 15.249 23.633 9.989 1.00 0.00 C ATOM 107 NE ARG A 7 15.205 24.889 10.776 1.00 0.00 N ATOM 108 CZ ARG A 7 15.450 26.103 10.305 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.973 26.308 9.135 1.00 0.00 N ATOM 110 NH2 ARG A 7 15.160 27.158 11.002 1.00 0.00 N ATOM 0 H ARG A 7 15.654 20.095 13.140 1.00 0.00 H new ATOM 0 HA ARG A 7 17.629 20.367 11.020 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.185 21.314 11.319 1.00 0.00 H new ATOM 0 HB3 ARG A 7 15.922 22.484 12.396 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.320 23.355 10.560 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.713 22.122 9.472 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.280 23.879 8.928 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.329 23.074 10.160 1.00 0.00 H new ATOM 0 HE ARG A 7 14.966 24.812 11.765 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.213 25.517 8.538 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.144 27.260 8.813 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.738 27.059 11.925 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.354 28.086 10.627 1.00 0.00 H new ATOM 124 N CYS A 8 18.475 21.317 13.935 1.00 0.00 N ATOM 125 CA CYS A 8 19.495 21.906 14.811 1.00 0.00 C ATOM 126 C CYS A 8 20.617 20.899 15.150 1.00 0.00 C ATOM 127 O CYS A 8 21.703 20.965 14.584 1.00 0.00 O ATOM 128 CB CYS A 8 18.783 22.494 16.045 1.00 0.00 C ATOM 129 SG CYS A 8 19.721 23.679 17.049 1.00 0.00 S ATOM 0 H CYS A 8 17.805 20.746 14.450 1.00 0.00 H new ATOM 0 HA CYS A 8 20.015 22.716 14.300 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.869 22.984 15.708 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.482 21.667 16.689 1.00 0.00 H new ATOM 134 N GLU A 9 20.346 19.912 16.011 1.00 0.00 N ATOM 135 CA GLU A 9 21.304 18.924 16.532 1.00 0.00 C ATOM 136 C GLU A 9 22.006 18.128 15.426 1.00 0.00 C ATOM 137 O GLU A 9 23.234 18.147 15.325 1.00 0.00 O ATOM 138 CB GLU A 9 20.559 17.931 17.447 1.00 0.00 C ATOM 139 CG GLU A 9 20.197 18.514 18.818 1.00 0.00 C ATOM 140 CD GLU A 9 21.315 18.271 19.836 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.509 18.469 19.505 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.019 17.804 20.957 1.00 0.00 O ATOM 0 H GLU A 9 19.407 19.771 16.383 1.00 0.00 H new ATOM 0 HA GLU A 9 22.068 19.479 17.077 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.647 17.604 16.948 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.179 17.046 17.590 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.014 19.584 18.724 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.272 18.062 19.175 1.00 0.00 H new ATOM 149 N LEU A 10 21.237 17.466 14.556 1.00 0.00 N ATOM 150 CA LEU A 10 21.772 16.498 13.584 1.00 0.00 C ATOM 151 C LEU A 10 22.608 17.158 12.470 1.00 0.00 C ATOM 152 O LEU A 10 23.275 16.466 11.697 1.00 0.00 O ATOM 153 CB LEU A 10 20.624 15.669 12.973 1.00 0.00 C ATOM 154 CG LEU A 10 19.648 15.015 13.970 1.00 0.00 C ATOM 155 CD1 LEU A 10 18.638 14.165 13.202 1.00 0.00 C ATOM 156 CD2 LEU A 10 20.346 14.124 14.999 1.00 0.00 C ATOM 0 H LEU A 10 20.225 17.584 14.503 1.00 0.00 H new ATOM 0 HA LEU A 10 22.448 15.842 14.133 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.051 16.316 12.308 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.060 14.883 12.356 1.00 0.00 H new ATOM 0 HG LEU A 10 19.162 15.826 14.512 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.945 13.700 13.904 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.083 14.797 12.509 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.164 13.390 12.644 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.603 13.694 15.671 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.878 13.323 14.486 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.055 14.719 15.575 1.00 0.00 H new ATOM 168 N SER A 11 22.562 18.490 12.408 1.00 0.00 N ATOM 169 CA SER A 11 23.242 19.361 11.452 1.00 0.00 C ATOM 170 C SER A 11 24.204 20.363 12.129 1.00 0.00 C ATOM 171 O SER A 11 24.733 21.256 11.460 1.00 0.00 O ATOM 172 CB SER A 11 22.176 20.078 10.621 1.00 0.00 C ATOM 173 OG SER A 11 21.424 19.169 9.827 1.00 0.00 O ATOM 0 H SER A 11 22.007 19.026 13.075 1.00 0.00 H new ATOM 0 HA SER A 11 23.875 18.750 10.808 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.504 20.623 11.284 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.654 20.815 9.975 1.00 0.00 H new ATOM 0 HG SER A 11 20.752 19.663 9.312 1.00 0.00 H new ATOM 179 N CYS A 12 24.427 20.224 13.443 1.00 0.00 N ATOM 180 CA CYS A 12 25.462 20.914 14.226 1.00 0.00 C ATOM 181 C CYS A 12 26.507 19.929 14.777 1.00 0.00 C ATOM 182 O CYS A 12 27.704 20.229 14.754 1.00 0.00 O ATOM 183 CB CYS A 12 24.816 21.721 15.367 1.00 0.00 C ATOM 184 SG CYS A 12 24.091 23.298 14.848 1.00 0.00 S ATOM 0 H CYS A 12 23.863 19.597 14.017 1.00 0.00 H new ATOM 0 HA CYS A 12 25.984 21.602 13.561 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.040 21.113 15.832 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.569 21.915 16.131 1.00 0.00 H new ATOM 189 N ARG A 13 26.097 18.721 15.199 1.00 0.00 N ATOM 190 CA ARG A 13 27.018 17.679 15.692 1.00 0.00 C ATOM 191 C ARG A 13 27.985 17.182 14.609 1.00 0.00 C ATOM 192 O ARG A 13 29.137 16.860 14.904 1.00 0.00 O ATOM 193 CB ARG A 13 26.209 16.523 16.288 1.00 0.00 C ATOM 194 CG ARG A 13 25.446 16.922 17.562 1.00 0.00 C ATOM 195 CD ARG A 13 24.776 15.673 18.140 1.00 0.00 C ATOM 196 NE ARG A 13 23.808 15.966 19.213 1.00 0.00 N ATOM 197 CZ ARG A 13 23.197 15.049 19.942 1.00 0.00 C ATOM 198 NH1 ARG A 13 23.443 13.779 19.822 1.00 0.00 N ATOM 199 NH2 ARG A 13 22.283 15.359 20.807 1.00 0.00 N ATOM 0 H ARG A 13 25.117 18.438 15.209 1.00 0.00 H new ATOM 0 HA ARG A 13 27.641 18.123 16.468 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.500 16.161 15.544 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.881 15.696 16.517 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.129 17.357 18.292 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.698 17.681 17.333 1.00 0.00 H new ATOM 0 HD2 ARG A 13 24.266 15.140 17.338 1.00 0.00 H new ATOM 0 HD3 ARG A 13 25.545 15.005 18.528 1.00 0.00 H new ATOM 0 HE ARG A 13 23.595 16.945 19.406 1.00 0.00 H new ATOM 0 HH11 ARG A 13 24.132 13.455 19.144 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.947 13.106 20.406 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.017 16.335 20.940 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.830 14.627 21.355 1.00 0.00 H new ATOM 213 N SER A 14 27.575 17.287 13.348 1.00 0.00 N ATOM 214 CA SER A 14 28.402 17.129 12.146 1.00 0.00 C ATOM 215 C SER A 14 29.540 18.155 12.008 1.00 0.00 C ATOM 216 O SER A 14 30.415 17.976 11.163 1.00 0.00 O ATOM 217 CB SER A 14 27.488 17.194 10.917 1.00 0.00 C ATOM 218 OG SER A 14 26.656 18.339 10.999 1.00 0.00 O ATOM 0 H SER A 14 26.603 17.496 13.120 1.00 0.00 H new ATOM 0 HA SER A 14 28.899 16.163 12.232 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.088 17.233 10.008 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.878 16.293 10.858 1.00 0.00 H new ATOM 0 HG SER A 14 26.075 18.378 10.211 1.00 0.00 H new ATOM 224 N LEU A 15 29.577 19.197 12.845 1.00 0.00 N ATOM 225 CA LEU A 15 30.688 20.150 12.997 1.00 0.00 C ATOM 226 C LEU A 15 31.396 20.027 14.365 1.00 0.00 C ATOM 227 O LEU A 15 32.353 20.755 14.630 1.00 0.00 O ATOM 228 CB LEU A 15 30.152 21.584 12.834 1.00 0.00 C ATOM 229 CG LEU A 15 29.331 21.902 11.580 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.758 23.314 11.689 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.176 21.809 10.308 1.00 0.00 C ATOM 0 H LEU A 15 28.797 19.412 13.466 1.00 0.00 H new ATOM 0 HA LEU A 15 31.423 19.917 12.226 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.536 21.812 13.704 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.003 22.264 12.858 1.00 0.00 H new ATOM 0 HG LEU A 15 28.530 21.165 11.514 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.174 23.540 10.797 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.117 23.380 12.568 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.573 24.032 11.780 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.557 22.042 9.442 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.000 22.520 10.366 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.574 20.799 10.209 1.00 0.00 H new ATOM 243 N GLY A 16 30.907 19.157 15.256 1.00 0.00 N ATOM 244 CA GLY A 16 31.365 19.027 16.644 1.00 0.00 C ATOM 245 C GLY A 16 30.721 20.000 17.647 1.00 0.00 C ATOM 246 O GLY A 16 31.180 20.057 18.789 1.00 0.00 O ATOM 0 H GLY A 16 30.159 18.504 15.024 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.172 18.008 16.978 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.445 19.171 16.667 1.00 0.00 H new ATOM 250 N LEU A 17 29.677 20.749 17.259 1.00 0.00 N ATOM 251 CA LEU A 17 28.918 21.651 18.145 1.00 0.00 C ATOM 252 C LEU A 17 27.560 21.028 18.511 1.00 0.00 C ATOM 253 O LEU A 17 26.941 20.362 17.687 1.00 0.00 O ATOM 254 CB LEU A 17 28.746 23.097 17.615 1.00 0.00 C ATOM 255 CG LEU A 17 28.970 23.355 16.118 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.309 24.660 15.680 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.462 23.480 15.821 1.00 0.00 C ATOM 0 H LEU A 17 29.328 20.746 16.301 1.00 0.00 H new ATOM 0 HA LEU A 17 29.528 21.757 19.042 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.735 23.423 17.861 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.432 23.738 18.169 1.00 0.00 H new ATOM 0 HG LEU A 17 28.534 22.514 15.578 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.484 24.817 14.616 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.237 24.605 15.867 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.734 25.490 16.244 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.607 23.663 14.756 1.00 0.00 H new ATOM 0 HD22 LEU A 17 30.878 24.310 16.392 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.968 22.556 16.103 1.00 0.00 H new ATOM 269 N LEU A 18 27.059 21.278 19.721 1.00 0.00 N ATOM 270 CA LEU A 18 25.784 20.727 20.183 1.00 0.00 C ATOM 271 C LEU A 18 24.628 21.691 19.909 1.00 0.00 C ATOM 272 O LEU A 18 24.783 22.909 20.022 1.00 0.00 O ATOM 273 CB LEU A 18 25.887 20.349 21.671 1.00 0.00 C ATOM 274 CG LEU A 18 26.491 18.965 21.968 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.611 17.833 21.438 1.00 0.00 C ATOM 276 CD2 LEU A 18 27.907 18.771 21.423 1.00 0.00 C ATOM 0 H LEU A 18 27.526 21.869 20.409 1.00 0.00 H new ATOM 0 HA LEU A 18 25.566 19.820 19.620 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.488 21.104 22.178 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.889 20.391 22.107 1.00 0.00 H new ATOM 0 HG LEU A 18 26.543 18.926 23.056 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.074 16.874 21.669 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.629 17.885 21.909 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.501 17.932 20.358 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.260 17.771 21.675 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.900 18.891 20.340 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.572 19.512 21.866 1.00 0.00 H new ATOM 288 N GLY A 19 23.463 21.133 19.574 1.00 0.00 N ATOM 289 CA GLY A 19 22.227 21.882 19.351 1.00 0.00 C ATOM 290 C GLY A 19 21.641 22.367 20.676 1.00 0.00 C ATOM 291 O GLY A 19 21.156 21.571 21.487 1.00 0.00 O ATOM 0 H GLY A 19 23.351 20.127 19.448 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.425 22.735 18.702 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.502 21.251 18.836 1.00 0.00 H new ATOM 295 N LYS A 20 21.715 23.679 20.900 1.00 0.00 N ATOM 296 CA LYS A 20 21.446 24.360 22.173 1.00 0.00 C ATOM 297 C LYS A 20 20.469 25.508 21.925 1.00 0.00 C ATOM 298 O LYS A 20 20.855 26.675 21.837 1.00 0.00 O ATOM 299 CB LYS A 20 22.780 24.834 22.776 1.00 0.00 C ATOM 300 CG LYS A 20 23.640 23.678 23.306 1.00 0.00 C ATOM 301 CD LYS A 20 25.046 24.187 23.632 1.00 0.00 C ATOM 302 CE LYS A 20 25.849 23.092 24.332 1.00 0.00 C ATOM 303 NZ LYS A 20 27.284 23.438 24.418 1.00 0.00 N ATOM 0 H LYS A 20 21.978 24.332 20.162 1.00 0.00 H new ATOM 0 HA LYS A 20 20.982 23.687 22.893 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.342 25.380 22.018 1.00 0.00 H new ATOM 0 HB3 LYS A 20 22.578 25.532 23.588 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.182 23.251 24.198 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.694 22.882 22.563 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.553 24.492 22.716 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.984 25.068 24.270 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.452 22.934 25.335 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.733 22.153 23.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.792 22.688 24.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.677 23.531 23.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.394 24.339 24.926 1.00 0.00 H new ATOM 317 N CYS A 21 19.197 25.162 21.758 1.00 0.00 N ATOM 318 CA CYS A 21 18.133 26.128 21.504 1.00 0.00 C ATOM 319 C CYS A 21 17.905 27.050 22.720 1.00 0.00 C ATOM 320 O CYS A 21 18.262 26.712 23.851 1.00 0.00 O ATOM 321 CB CYS A 21 16.869 25.383 21.056 1.00 0.00 C ATOM 322 SG CYS A 21 17.090 24.309 19.608 1.00 0.00 S ATOM 0 H CYS A 21 18.872 24.196 21.795 1.00 0.00 H new ATOM 0 HA CYS A 21 18.427 26.794 20.693 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.507 24.778 21.887 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.093 26.115 20.833 1.00 0.00 H new ATOM 327 N ILE A 22 17.341 28.236 22.480 1.00 0.00 N ATOM 328 CA ILE A 22 17.169 29.313 23.480 1.00 0.00 C ATOM 329 C ILE A 22 15.697 29.573 23.831 1.00 0.00 C ATOM 330 O ILE A 22 15.258 30.712 23.977 1.00 0.00 O ATOM 331 CB ILE A 22 17.976 30.579 23.095 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.892 30.998 21.608 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.454 30.356 23.457 1.00 0.00 C ATOM 334 CD1 ILE A 22 16.476 31.274 21.099 1.00 0.00 C ATOM 0 H ILE A 22 16.978 28.489 21.561 1.00 0.00 H new ATOM 0 HA ILE A 22 17.603 28.965 24.417 1.00 0.00 H new ATOM 0 HB ILE A 22 17.521 31.394 23.658 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.496 31.893 21.463 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.336 30.211 20.998 1.00 0.00 H new ATOM 0 HG21 ILE A 22 20.031 31.241 23.190 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.543 30.174 24.528 1.00 0.00 H new ATOM 0 HG23 ILE A 22 19.837 29.495 22.910 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.517 31.561 20.048 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.869 30.375 21.207 1.00 0.00 H new ATOM 0 HD13 ILE A 22 16.032 32.083 21.679 1.00 0.00 H new ATOM 346 N GLY A 23 14.917 28.499 23.927 1.00 0.00 N ATOM 347 CA GLY A 23 13.470 28.531 24.117 1.00 0.00 C ATOM 348 C GLY A 23 12.816 27.631 23.084 1.00 0.00 C ATOM 349 O GLY A 23 12.637 26.438 23.341 1.00 0.00 O ATOM 0 H GLY A 23 15.288 27.550 23.873 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.215 28.197 25.123 1.00 0.00 H new ATOM 0 HA3 GLY A 23 13.099 29.551 24.016 1.00 0.00 H new ATOM 353 N GLU A 24 12.521 28.190 21.909 1.00 0.00 N ATOM 354 CA GLU A 24 11.858 27.499 20.790 1.00 0.00 C ATOM 355 C GLU A 24 12.642 27.594 19.460 1.00 0.00 C ATOM 356 O GLU A 24 12.133 27.193 18.411 1.00 0.00 O ATOM 357 CB GLU A 24 10.415 28.008 20.582 1.00 0.00 C ATOM 358 CG GLU A 24 9.657 28.564 21.794 1.00 0.00 C ATOM 359 CD GLU A 24 9.496 27.613 22.986 1.00 0.00 C ATOM 360 OE1 GLU A 24 9.197 26.405 22.832 1.00 0.00 O ATOM 361 OE2 GLU A 24 9.657 28.082 24.137 1.00 0.00 O ATOM 0 H GLU A 24 12.741 29.164 21.699 1.00 0.00 H new ATOM 0 HA GLU A 24 11.830 26.448 21.077 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.444 28.789 19.822 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.829 27.186 20.172 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.172 29.461 22.138 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.665 28.873 21.465 1.00 0.00 H new ATOM 368 N GLU A 25 13.854 28.158 19.476 1.00 0.00 N ATOM 369 CA GLU A 25 14.667 28.472 18.283 1.00 0.00 C ATOM 370 C GLU A 25 16.165 28.131 18.454 1.00 0.00 C ATOM 371 O GLU A 25 16.707 28.170 19.564 1.00 0.00 O ATOM 372 CB GLU A 25 14.443 29.955 17.939 1.00 0.00 C ATOM 373 CG GLU A 25 15.100 30.451 16.647 1.00 0.00 C ATOM 374 CD GLU A 25 14.637 29.665 15.420 1.00 0.00 C ATOM 375 OE1 GLU A 25 13.549 29.970 14.877 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.383 28.761 14.974 1.00 0.00 O ATOM 0 H GLU A 25 14.317 28.420 20.346 1.00 0.00 H new ATOM 0 HA GLU A 25 14.342 27.840 17.456 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.370 30.133 17.869 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.813 30.560 18.767 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.869 31.507 16.507 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.183 30.371 16.739 1.00 0.00 H new ATOM 383 N CYS A 26 16.840 27.779 17.351 1.00 0.00 N ATOM 384 CA CYS A 26 18.154 27.123 17.347 1.00 0.00 C ATOM 385 C CYS A 26 19.363 28.080 17.404 1.00 0.00 C ATOM 386 O CYS A 26 19.564 28.911 16.508 1.00 0.00 O ATOM 387 CB CYS A 26 18.237 26.216 16.110 1.00 0.00 C ATOM 388 SG CYS A 26 19.812 25.336 15.863 1.00 0.00 S ATOM 0 H CYS A 26 16.477 27.947 16.413 1.00 0.00 H new ATOM 0 HA CYS A 26 18.223 26.548 18.271 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.438 25.477 16.172 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.041 26.823 15.226 1.00 0.00 H new ATOM 393 N LYS A 27 20.227 27.860 18.406 1.00 0.00 N ATOM 394 CA LYS A 27 21.666 28.172 18.438 1.00 0.00 C ATOM 395 C LYS A 27 22.478 26.874 18.615 1.00 0.00 C ATOM 396 O LYS A 27 21.920 25.859 19.033 1.00 0.00 O ATOM 397 CB LYS A 27 21.921 29.156 19.590 1.00 0.00 C ATOM 398 CG LYS A 27 21.548 30.595 19.209 1.00 0.00 C ATOM 399 CD LYS A 27 21.554 31.501 20.445 1.00 0.00 C ATOM 400 CE LYS A 27 21.430 32.979 20.040 1.00 0.00 C ATOM 401 NZ LYS A 27 21.334 33.897 21.204 1.00 0.00 N ATOM 0 H LYS A 27 19.918 27.429 19.277 1.00 0.00 H new ATOM 0 HA LYS A 27 21.982 28.631 17.501 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.343 28.851 20.462 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.973 29.117 19.874 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.253 30.975 18.470 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.561 30.610 18.746 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.729 31.230 21.104 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.475 31.350 21.008 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.293 33.257 19.436 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.548 33.105 19.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.253 34.878 20.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.495 33.654 21.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.187 33.803 21.792 1.00 0.00 H new ATOM 415 N CYS A 28 23.784 26.891 18.330 1.00 0.00 N ATOM 416 CA CYS A 28 24.669 25.743 18.581 1.00 0.00 C ATOM 417 C CYS A 28 26.093 26.165 18.935 1.00 0.00 C ATOM 418 O CYS A 28 26.685 26.976 18.219 1.00 0.00 O ATOM 419 CB CYS A 28 24.832 24.841 17.352 1.00 0.00 C ATOM 420 SG CYS A 28 23.364 24.140 16.557 1.00 0.00 S ATOM 0 H CYS A 28 24.258 27.696 17.921 1.00 0.00 H new ATOM 0 HA CYS A 28 24.182 25.222 19.405 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.370 25.413 16.596 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.475 24.010 17.640 1.00 0.00 H new ATOM 425 N VAL A 29 26.686 25.518 19.940 1.00 0.00 N ATOM 426 CA VAL A 29 28.090 25.723 20.340 1.00 0.00 C ATOM 427 C VAL A 29 28.705 24.457 20.971 1.00 0.00 C ATOM 428 O VAL A 29 27.956 23.628 21.503 1.00 0.00 O ATOM 429 CB VAL A 29 28.243 26.912 21.309 1.00 0.00 C ATOM 430 CG1 VAL A 29 28.048 28.275 20.643 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.326 26.841 22.536 1.00 0.00 C ATOM 0 H VAL A 29 26.202 24.825 20.511 1.00 0.00 H new ATOM 0 HA VAL A 29 28.634 25.949 19.423 1.00 0.00 H new ATOM 0 HB VAL A 29 29.277 26.820 21.640 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.170 29.064 21.385 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.788 28.403 19.853 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.047 28.331 20.216 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.495 27.713 23.167 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.285 26.823 22.212 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.545 25.936 23.102 1.00 0.00 H new ATOM 441 N PRO A 30 30.042 24.271 20.933 1.00 0.00 N ATOM 442 CA PRO A 30 30.720 23.116 21.538 1.00 0.00 C ATOM 443 C PRO A 30 30.561 23.020 23.066 1.00 0.00 C ATOM 444 O PRO A 30 30.081 23.960 23.708 1.00 0.00 O ATOM 445 CB PRO A 30 32.201 23.253 21.153 1.00 0.00 C ATOM 446 CG PRO A 30 32.178 24.140 19.915 1.00 0.00 C ATOM 447 CD PRO A 30 31.023 25.085 20.224 1.00 0.00 C ATOM 0 HA PRO A 30 30.268 22.197 21.164 1.00 0.00 H new ATOM 0 HB2 PRO A 30 32.783 23.704 21.957 1.00 0.00 H new ATOM 0 HB3 PRO A 30 32.650 22.283 20.941 1.00 0.00 H new ATOM 0 HG2 PRO A 30 33.118 24.675 19.779 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.003 23.566 19.005 1.00 0.00 H new ATOM 0 HD2 PRO A 30 31.354 25.924 20.836 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.601 25.503 19.310 1.00 0.00 H new ATOM 455 N TYR A 31 30.991 21.897 23.648 1.00 0.00 N ATOM 456 CA TYR A 31 30.989 21.644 25.099 1.00 0.00 C ATOM 457 C TYR A 31 31.754 22.692 25.919 1.00 0.00 C ATOM 458 O TYR A 31 32.919 23.015 25.590 1.00 0.00 O ATOM 459 CB TYR A 31 31.483 20.213 25.392 1.00 0.00 C ATOM 460 CG TYR A 31 30.358 19.221 25.617 1.00 0.00 C ATOM 461 CD1 TYR A 31 29.691 19.202 26.858 1.00 0.00 C ATOM 462 CD2 TYR A 31 29.950 18.349 24.589 1.00 0.00 C ATOM 463 CE1 TYR A 31 28.617 18.315 27.074 1.00 0.00 C ATOM 464 CE2 TYR A 31 28.878 17.457 24.804 1.00 0.00 C ATOM 465 CZ TYR A 31 28.208 17.438 26.046 1.00 0.00 C ATOM 466 OH TYR A 31 27.159 16.598 26.237 1.00 0.00 O ATOM 467 OXT TYR A 31 31.180 23.145 26.941 1.00 0.00 O ATOM 0 H TYR A 31 31.362 21.113 23.110 1.00 0.00 H new ATOM 0 HA TYR A 31 29.954 21.737 25.428 1.00 0.00 H new ATOM 0 HB2 TYR A 31 32.098 19.871 24.559 1.00 0.00 H new ATOM 0 HB3 TYR A 31 32.123 20.231 26.274 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.004 19.870 27.647 1.00 0.00 H new ATOM 0 HD2 TYR A 31 30.458 18.363 23.636 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.107 18.306 28.026 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.569 16.787 24.016 1.00 0.00 H new ATOM 0 HH TYR A 31 27.014 16.066 25.427 1.00 0.00 H new