USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=2 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 71:sc= 1.15 USER MOD Single : A 14 SER OG : rot 69:sc= 1.23 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 22.464 24.013 24.386 1.00 0.00 N ATOM 34 CA CYS A 3 22.972 25.216 23.712 1.00 0.00 C ATOM 35 C CYS A 3 23.779 26.172 24.611 1.00 0.00 C ATOM 36 O CYS A 3 24.300 27.174 24.126 1.00 0.00 O ATOM 37 CB CYS A 3 21.819 25.911 22.976 1.00 0.00 C ATOM 38 SG CYS A 3 20.404 26.378 24.001 1.00 0.00 S ATOM 0 HA CYS A 3 23.714 24.886 22.984 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.208 26.808 22.495 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.468 25.251 22.183 1.00 0.00 H new ATOM 43 N ASN A 4 23.914 25.831 25.895 1.00 0.00 N ATOM 44 CA ASN A 4 24.745 26.494 26.918 1.00 0.00 C ATOM 45 C ASN A 4 24.530 28.027 27.042 1.00 0.00 C ATOM 46 O ASN A 4 25.461 28.773 27.361 1.00 0.00 O ATOM 47 CB ASN A 4 26.226 26.087 26.738 1.00 0.00 C ATOM 48 CG ASN A 4 26.485 24.585 26.694 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.047 24.060 25.739 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.108 23.848 27.712 1.00 0.00 N ATOM 0 H ASN A 4 23.413 25.030 26.280 1.00 0.00 H new ATOM 0 HA ASN A 4 24.405 26.129 27.887 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.599 26.531 25.815 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.806 26.516 27.555 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.283 22.843 27.707 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.640 24.280 28.509 1.00 0.00 H new ATOM 57 N LEU A 5 23.298 28.503 26.806 1.00 0.00 N ATOM 58 CA LEU A 5 22.956 29.924 26.633 1.00 0.00 C ATOM 59 C LEU A 5 23.456 30.872 27.741 1.00 0.00 C ATOM 60 O LEU A 5 23.806 32.008 27.423 1.00 0.00 O ATOM 61 CB LEU A 5 21.430 30.041 26.437 1.00 0.00 C ATOM 62 CG LEU A 5 20.908 31.418 25.980 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.520 31.850 24.650 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.383 31.410 25.867 1.00 0.00 C ATOM 0 H LEU A 5 22.486 27.890 26.728 1.00 0.00 H new ATOM 0 HA LEU A 5 23.495 30.266 25.749 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.120 29.296 25.704 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.943 29.784 27.378 1.00 0.00 H new ATOM 0 HG LEU A 5 21.210 32.139 26.740 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.124 32.825 24.367 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.603 31.914 24.752 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.270 31.120 23.880 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.037 32.392 25.543 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.076 30.659 25.139 1.00 0.00 H new ATOM 0 HD23 LEU A 5 18.947 31.174 26.838 1.00 0.00 H new ATOM 76 N ARG A 6 23.578 30.429 29.002 1.00 0.00 N ATOM 77 CA ARG A 6 24.063 31.260 30.123 1.00 0.00 C ATOM 78 C ARG A 6 25.477 31.802 29.875 1.00 0.00 C ATOM 79 O ARG A 6 25.731 32.979 30.134 1.00 0.00 O ATOM 80 CB ARG A 6 23.963 30.454 31.438 1.00 0.00 C ATOM 81 CG ARG A 6 24.234 31.322 32.681 1.00 0.00 C ATOM 82 CD ARG A 6 23.973 30.595 34.007 1.00 0.00 C ATOM 83 NE ARG A 6 24.899 29.474 34.242 1.00 0.00 N ATOM 84 CZ ARG A 6 24.901 28.670 35.290 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.093 28.801 36.300 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.766 27.706 35.343 1.00 0.00 N ATOM 0 H ARG A 6 23.342 29.476 29.278 1.00 0.00 H new ATOM 0 HA ARG A 6 23.426 32.141 30.207 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.969 30.013 31.516 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.676 29.630 31.411 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.270 31.659 32.659 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.608 32.213 32.635 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.058 31.307 34.828 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.949 30.221 34.014 1.00 0.00 H new ATOM 0 HE ARG A 6 25.606 29.302 33.527 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.409 29.558 36.311 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.143 28.147 37.081 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.433 27.577 34.582 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.780 27.077 36.146 1.00 0.00 H new ATOM 100 N ARG A 7 26.370 30.981 29.304 1.00 0.00 N ATOM 101 CA ARG A 7 27.733 31.382 28.894 1.00 0.00 C ATOM 102 C ARG A 7 27.704 32.315 27.686 1.00 0.00 C ATOM 103 O ARG A 7 28.445 33.300 27.623 1.00 0.00 O ATOM 104 CB ARG A 7 28.571 30.134 28.546 1.00 0.00 C ATOM 105 CG ARG A 7 28.748 29.127 29.696 1.00 0.00 C ATOM 106 CD ARG A 7 29.393 29.730 30.948 1.00 0.00 C ATOM 107 NE ARG A 7 30.762 30.211 30.693 1.00 0.00 N ATOM 108 CZ ARG A 7 31.469 31.021 31.454 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.979 31.659 32.475 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 32.724 31.201 31.181 1.00 0.00 N ATOM 0 H ARG A 7 26.166 30.001 29.109 1.00 0.00 H new ATOM 0 HA ARG A 7 28.184 31.913 29.732 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.102 29.623 27.705 1.00 0.00 H new ATOM 0 HB3 ARG A 7 29.557 30.458 28.212 1.00 0.00 H new ATOM 0 HG2 ARG A 7 27.774 28.717 29.962 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.360 28.295 29.348 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.780 30.557 31.308 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.415 28.981 31.740 1.00 0.00 H new ATOM 0 HE ARG A 7 31.209 29.882 29.837 1.00 0.00 H new ATOM 0 HH11 ARG A 7 29.996 31.545 32.724 1.00 0.00 H new ATOM 0 HH12 ARG A 7 31.577 32.273 33.027 1.00 0.00 H new ATOM 0 HH21 ARG A 7 33.148 30.719 30.388 1.00 0.00 H new ATOM 0 HH22 ARG A 7 33.287 31.825 31.759 1.00 0.00 H new ATOM 124 N CYS A 8 26.815 32.026 26.741 1.00 0.00 N ATOM 125 CA CYS A 8 26.700 32.793 25.505 1.00 0.00 C ATOM 126 C CYS A 8 26.184 34.214 25.777 1.00 0.00 C ATOM 127 O CYS A 8 26.749 35.178 25.277 1.00 0.00 O ATOM 128 CB CYS A 8 25.775 32.053 24.540 1.00 0.00 C ATOM 129 SG CYS A 8 26.060 30.269 24.405 1.00 0.00 S ATOM 0 H CYS A 8 26.153 31.253 26.810 1.00 0.00 H new ATOM 0 HA CYS A 8 27.688 32.890 25.055 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.744 32.216 24.854 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.881 32.497 23.550 1.00 0.00 H new ATOM 134 N GLU A 9 25.168 34.373 26.629 1.00 0.00 N ATOM 135 CA GLU A 9 24.603 35.683 26.982 1.00 0.00 C ATOM 136 C GLU A 9 25.597 36.591 27.724 1.00 0.00 C ATOM 137 O GLU A 9 25.622 37.793 27.463 1.00 0.00 O ATOM 138 CB GLU A 9 23.331 35.481 27.815 1.00 0.00 C ATOM 139 CG GLU A 9 22.146 35.094 26.921 1.00 0.00 C ATOM 140 CD GLU A 9 20.858 34.952 27.735 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.898 35.723 27.492 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.789 34.081 28.635 1.00 0.00 O1- ATOM 0 H GLU A 9 24.709 33.592 27.098 1.00 0.00 H new ATOM 0 HA GLU A 9 24.364 36.196 26.050 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.499 34.703 28.560 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.098 36.397 28.358 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.009 35.850 26.148 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.363 34.154 26.413 1.00 0.00 H new ATOM 149 N LEU A 10 26.472 36.029 28.565 1.00 0.00 N ATOM 150 CA LEU A 10 27.592 36.722 29.204 1.00 0.00 C ATOM 151 C LEU A 10 28.639 37.139 28.149 1.00 0.00 C ATOM 152 O LEU A 10 29.218 38.226 28.220 1.00 0.00 O ATOM 153 CB LEU A 10 28.129 35.752 30.286 1.00 0.00 C ATOM 154 CG LEU A 10 29.631 35.833 30.586 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.040 37.122 31.301 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.054 34.656 31.458 1.00 0.00 C ATOM 0 H LEU A 10 26.416 35.045 28.827 1.00 0.00 H new ATOM 0 HA LEU A 10 27.299 37.658 29.680 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.585 35.937 31.212 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.896 34.733 29.978 1.00 0.00 H new ATOM 0 HG LEU A 10 30.130 35.812 29.617 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.115 37.112 31.482 1.00 0.00 H new ATOM 0 HD12 LEU A 10 29.784 37.980 30.679 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.513 37.193 32.252 1.00 0.00 H new ATOM 0 HD21 LEU A 10 31.122 34.722 31.666 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.500 34.681 32.396 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.843 33.722 30.936 1.00 0.00 H new ATOM 168 N SER A 11 28.852 36.302 27.133 1.00 0.00 N ATOM 169 CA SER A 11 29.737 36.610 26.007 1.00 0.00 C ATOM 170 C SER A 11 29.180 37.758 25.155 1.00 0.00 C ATOM 171 O SER A 11 29.921 38.679 24.825 1.00 0.00 O ATOM 172 CB SER A 11 29.987 35.359 25.157 1.00 0.00 C ATOM 173 OG SER A 11 30.453 34.294 25.972 1.00 0.00 O ATOM 0 H SER A 11 28.412 35.384 27.067 1.00 0.00 H new ATOM 0 HA SER A 11 30.693 36.941 26.413 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.067 35.064 24.653 1.00 0.00 H new ATOM 0 HB3 SER A 11 30.720 35.579 24.381 1.00 0.00 H new ATOM 0 HG SER A 11 29.722 33.972 26.539 1.00 0.00 H new ATOM 179 N CYS A 12 27.871 37.778 24.873 1.00 0.00 N ATOM 180 CA CYS A 12 27.243 38.887 24.140 1.00 0.00 C ATOM 181 C CYS A 12 27.194 40.175 24.988 1.00 0.00 C ATOM 182 O CYS A 12 27.487 41.254 24.469 1.00 0.00 O ATOM 183 CB CYS A 12 25.861 38.483 23.603 1.00 0.00 C ATOM 184 SG CYS A 12 25.748 36.847 22.838 1.00 0.00 S ATOM 0 H CYS A 12 27.224 37.037 25.142 1.00 0.00 H new ATOM 0 HA CYS A 12 27.867 39.113 23.275 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.148 38.526 24.426 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.548 39.226 22.870 1.00 0.00 H new ATOM 189 N ARG A 13 26.963 40.082 26.312 1.00 0.00 N ATOM 190 CA ARG A 13 27.113 41.209 27.258 1.00 0.00 C ATOM 191 C ARG A 13 28.512 41.830 27.162 1.00 0.00 C ATOM 192 O ARG A 13 28.643 43.051 27.124 1.00 0.00 O ATOM 193 CB ARG A 13 26.830 40.708 28.689 1.00 0.00 C ATOM 194 CG ARG A 13 26.646 41.839 29.717 1.00 0.00 C ATOM 195 CD ARG A 13 26.959 41.382 31.151 1.00 0.00 C ATOM 196 NE ARG A 13 26.161 40.219 31.581 1.00 0.00 N ATOM 197 CZ ARG A 13 26.544 39.235 32.376 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.735 39.108 32.881 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.700 38.307 32.693 1.00 0.00 N ATOM 0 H ARG A 13 26.664 39.216 26.760 1.00 0.00 H new ATOM 0 HA ARG A 13 26.396 41.988 27.000 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.932 40.091 28.677 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.652 40.068 29.009 1.00 0.00 H new ATOM 0 HG2 ARG A 13 27.295 42.674 29.455 1.00 0.00 H new ATOM 0 HG3 ARG A 13 25.621 42.206 29.671 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.018 41.133 31.223 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.779 42.210 31.836 1.00 0.00 H new ATOM 0 HE ARG A 13 25.206 40.168 31.225 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.455 39.800 32.671 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.950 38.317 33.488 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.747 38.338 32.330 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.987 37.544 33.306 1.00 0.00 H new ATOM 213 N SER A 14 29.535 40.983 27.028 1.00 0.00 N ATOM 214 CA SER A 14 30.949 41.358 26.841 1.00 0.00 C ATOM 215 C SER A 14 31.299 41.872 25.426 1.00 0.00 C ATOM 216 O SER A 14 32.460 42.163 25.138 1.00 0.00 O ATOM 217 CB SER A 14 31.860 40.181 27.219 1.00 0.00 C ATOM 218 OG SER A 14 31.518 39.642 28.494 1.00 0.00 O ATOM 0 H SER A 14 29.401 39.972 27.047 1.00 0.00 H new ATOM 0 HA SER A 14 31.120 42.203 27.507 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.782 39.402 26.461 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.898 40.512 27.230 1.00 0.00 H new ATOM 0 HG SER A 14 30.648 39.195 28.437 1.00 0.00 H new ATOM 224 N LEU A 15 30.305 41.994 24.539 1.00 0.00 N ATOM 225 CA LEU A 15 30.376 42.622 23.209 1.00 0.00 C ATOM 226 C LEU A 15 29.333 43.754 23.038 1.00 0.00 C ATOM 227 O LEU A 15 29.245 44.362 21.966 1.00 0.00 O ATOM 228 CB LEU A 15 30.221 41.524 22.135 1.00 0.00 C ATOM 229 CG LEU A 15 31.424 40.577 21.998 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.013 39.328 21.214 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.582 41.248 21.255 1.00 0.00 C ATOM 0 H LEU A 15 29.371 41.636 24.740 1.00 0.00 H new ATOM 0 HA LEU A 15 31.348 43.103 23.094 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.336 40.932 22.367 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.042 42.001 21.172 1.00 0.00 H new ATOM 0 HG LEU A 15 31.750 40.313 23.004 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.869 38.660 21.119 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.209 38.815 21.742 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.668 39.618 20.222 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.416 40.551 21.176 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.255 41.537 20.256 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.901 42.134 21.803 1.00 0.00 H new ATOM 243 N GLY A 16 28.557 44.055 24.087 1.00 0.00 N ATOM 244 CA GLY A 16 27.561 45.132 24.126 1.00 0.00 C ATOM 245 C GLY A 16 26.200 44.810 23.491 1.00 0.00 C ATOM 246 O GLY A 16 25.474 45.739 23.137 1.00 0.00 O ATOM 0 H GLY A 16 28.608 43.536 24.964 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.398 45.412 25.167 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.978 46.004 23.623 1.00 0.00 H new ATOM 250 N LEU A 17 25.837 43.535 23.306 1.00 0.00 N ATOM 251 CA LEU A 17 24.578 43.112 22.669 1.00 0.00 C ATOM 252 C LEU A 17 23.934 41.897 23.369 1.00 0.00 C ATOM 253 O LEU A 17 24.493 41.350 24.317 1.00 0.00 O ATOM 254 CB LEU A 17 24.776 42.950 21.142 1.00 0.00 C ATOM 255 CG LEU A 17 25.529 41.707 20.641 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.399 41.598 19.119 1.00 0.00 C ATOM 257 CD2 LEU A 17 27.020 41.738 20.951 1.00 0.00 C ATOM 0 H LEU A 17 26.420 42.751 23.600 1.00 0.00 H new ATOM 0 HA LEU A 17 23.839 43.903 22.800 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.791 42.955 20.675 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.306 43.831 20.778 1.00 0.00 H new ATOM 0 HG LEU A 17 25.078 40.861 21.159 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.935 40.715 18.770 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.346 41.514 18.849 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.823 42.487 18.653 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.490 40.831 20.570 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.472 42.608 20.476 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.166 41.797 22.030 1.00 0.00 H new ATOM 269 N LEU A 18 22.723 41.519 22.956 1.00 0.00 N ATOM 270 CA LEU A 18 21.924 40.433 23.551 1.00 0.00 C ATOM 271 C LEU A 18 22.279 39.065 22.934 1.00 0.00 C ATOM 272 O LEU A 18 23.068 38.996 21.993 1.00 0.00 O ATOM 273 CB LEU A 18 20.432 40.777 23.358 1.00 0.00 C ATOM 274 CG LEU A 18 19.964 42.081 24.036 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.537 42.400 23.594 1.00 0.00 C ATOM 276 CD2 LEU A 18 19.984 41.973 25.561 1.00 0.00 C ATOM 0 H LEU A 18 22.251 41.972 22.173 1.00 0.00 H new ATOM 0 HA LEU A 18 22.147 40.350 24.615 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.228 40.849 22.290 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.833 39.952 23.742 1.00 0.00 H new ATOM 0 HG LEU A 18 20.653 42.870 23.736 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.205 43.321 24.073 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.510 42.524 22.511 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.876 41.583 23.882 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.647 42.914 25.997 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.321 41.168 25.877 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.999 41.760 25.897 1.00 0.00 H new ATOM 288 N GLY A 19 21.685 37.965 23.416 1.00 0.00 N ATOM 289 CA GLY A 19 21.866 36.630 22.819 1.00 0.00 C ATOM 290 C GLY A 19 20.717 35.648 23.062 1.00 0.00 C ATOM 291 O GLY A 19 19.982 35.779 24.041 1.00 0.00 O ATOM 0 H GLY A 19 21.067 37.973 24.228 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.003 36.746 21.744 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.785 36.195 23.213 1.00 0.00 H new ATOM 295 N LYS A 20 20.550 34.672 22.158 1.00 0.00 N ATOM 296 CA LYS A 20 19.435 33.700 22.141 1.00 0.00 C ATOM 297 C LYS A 20 19.897 32.293 21.734 1.00 0.00 C ATOM 298 O LYS A 20 20.819 32.141 20.931 1.00 0.00 O ATOM 299 CB LYS A 20 18.325 34.166 21.177 1.00 0.00 C ATOM 300 CG LYS A 20 17.721 35.543 21.507 1.00 0.00 C ATOM 301 CD LYS A 20 16.533 35.833 20.580 1.00 0.00 C ATOM 302 CE LYS A 20 15.976 37.246 20.791 1.00 0.00 C ATOM 303 NZ LYS A 20 14.823 37.504 19.898 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.207 34.528 21.391 1.00 0.00 H new ATOM 0 HA LYS A 20 19.047 33.650 23.158 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.730 34.195 20.166 1.00 0.00 H new ATOM 0 HB3 LYS A 20 17.526 33.424 21.179 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.395 35.566 22.547 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.479 36.318 21.393 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.845 35.717 19.542 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.745 35.101 20.760 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.670 37.368 21.830 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.758 37.981 20.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.466 38.467 20.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.124 37.410 18.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.069 36.816 20.098 1.00 0.00 H new ATOM 317 N CYS A 21 19.253 31.262 22.284 1.00 0.00 N ATOM 318 CA CYS A 21 19.415 29.868 21.843 1.00 0.00 C ATOM 319 C CYS A 21 18.556 29.546 20.600 1.00 0.00 C ATOM 320 O CYS A 21 17.358 29.845 20.555 1.00 0.00 O ATOM 321 CB CYS A 21 19.093 28.933 23.010 1.00 0.00 C ATOM 322 SG CYS A 21 19.076 27.154 22.663 1.00 0.00 S ATOM 0 H CYS A 21 18.596 31.369 23.057 1.00 0.00 H new ATOM 0 HA CYS A 21 20.451 29.717 21.538 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.820 29.116 23.801 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.116 29.210 23.405 1.00 0.00 H new ATOM 327 N ILE A 22 19.166 28.883 19.616 1.00 0.00 N ATOM 328 CA ILE A 22 18.585 28.477 18.327 1.00 0.00 C ATOM 329 C ILE A 22 18.709 26.951 18.184 1.00 0.00 C ATOM 330 O ILE A 22 19.468 26.411 17.374 1.00 0.00 O ATOM 331 CB ILE A 22 19.206 29.258 17.148 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.316 30.771 17.464 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.373 29.009 15.873 1.00 0.00 C ATOM 334 CD1 ILE A 22 19.760 31.630 16.280 1.00 0.00 C ATOM 0 H ILE A 22 20.141 28.595 19.700 1.00 0.00 H new ATOM 0 HA ILE A 22 17.525 28.731 18.303 1.00 0.00 H new ATOM 0 HB ILE A 22 20.221 28.897 16.984 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.348 31.128 17.814 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.022 30.909 18.283 1.00 0.00 H new ATOM 0 HG21 ILE A 22 18.810 29.559 15.040 1.00 0.00 H new ATOM 0 HG22 ILE A 22 18.370 27.944 15.642 1.00 0.00 H new ATOM 0 HG23 ILE A 22 17.350 29.348 16.035 1.00 0.00 H new ATOM 0 HD11 ILE A 22 19.811 32.675 16.587 1.00 0.00 H new ATOM 0 HD12 ILE A 22 20.743 31.303 15.942 1.00 0.00 H new ATOM 0 HD13 ILE A 22 19.043 31.526 15.466 1.00 0.00 H new ATOM 346 N GLY A 23 17.996 26.271 19.076 1.00 0.00 N ATOM 347 CA GLY A 23 17.837 24.814 19.161 1.00 0.00 C ATOM 348 C GLY A 23 19.082 24.053 19.622 1.00 0.00 C ATOM 349 O GLY A 23 19.112 23.483 20.711 1.00 0.00 O ATOM 0 H GLY A 23 17.477 26.751 19.811 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.019 24.592 19.847 1.00 0.00 H new ATOM 0 HA3 GLY A 23 17.542 24.438 18.181 1.00 0.00 H new ATOM 353 N GLU A 24 20.104 24.015 18.772 1.00 0.00 N ATOM 354 CA GLU A 24 21.342 23.247 18.974 1.00 0.00 C ATOM 355 C GLU A 24 22.513 24.115 19.466 1.00 0.00 C ATOM 356 O GLU A 24 23.502 23.593 19.987 1.00 0.00 O ATOM 357 CB GLU A 24 21.744 22.555 17.658 1.00 0.00 C ATOM 358 CG GLU A 24 20.640 21.684 17.031 1.00 0.00 C ATOM 359 CD GLU A 24 19.576 22.489 16.273 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.935 23.343 15.427 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.364 22.244 16.497 1.00 0.00 O1- ATOM 0 H GLU A 24 20.099 24.533 17.893 1.00 0.00 H new ATOM 0 HA GLU A 24 21.133 22.511 19.750 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.041 23.317 16.938 1.00 0.00 H new ATOM 0 HB3 GLU A 24 22.619 21.932 17.842 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.098 20.969 16.347 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.154 21.107 17.818 1.00 0.00 H new ATOM 368 N GLU A 25 22.408 25.435 19.298 1.00 0.00 N ATOM 369 CA GLU A 25 23.478 26.424 19.481 1.00 0.00 C ATOM 370 C GLU A 25 22.945 27.761 20.012 1.00 0.00 C ATOM 371 O GLU A 25 21.740 27.949 20.172 1.00 0.00 O ATOM 372 CB GLU A 25 24.196 26.648 18.131 1.00 0.00 C ATOM 373 CG GLU A 25 25.475 25.821 18.008 1.00 0.00 C ATOM 374 CD GLU A 25 26.637 26.333 18.873 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.794 25.941 18.580 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.434 27.091 19.853 1.00 0.00 O1- ATOM 0 H GLU A 25 21.529 25.868 19.016 1.00 0.00 H new ATOM 0 HA GLU A 25 24.174 26.034 20.223 1.00 0.00 H new ATOM 0 HB2 GLU A 25 23.520 26.390 17.316 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.438 27.705 18.022 1.00 0.00 H new ATOM 0 HG2 GLU A 25 25.256 24.790 18.285 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.790 25.811 16.964 1.00 0.00 H new ATOM 383 N CYS A 26 23.848 28.702 20.284 1.00 0.00 N ATOM 384 CA CYS A 26 23.536 30.047 20.749 1.00 0.00 C ATOM 385 C CYS A 26 24.203 31.117 19.863 1.00 0.00 C ATOM 386 O CYS A 26 25.348 30.952 19.428 1.00 0.00 O ATOM 387 CB CYS A 26 23.984 30.140 22.208 1.00 0.00 C ATOM 388 SG CYS A 26 25.766 29.917 22.437 1.00 0.00 S ATOM 0 H CYS A 26 24.850 28.541 20.182 1.00 0.00 H new ATOM 0 HA CYS A 26 22.465 30.238 20.681 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.694 31.112 22.607 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.454 29.386 22.790 1.00 0.00 H new ATOM 393 N LYS A 27 23.511 32.238 19.620 1.00 0.00 N ATOM 394 CA LYS A 27 24.035 33.386 18.852 1.00 0.00 C ATOM 395 C LYS A 27 23.713 34.718 19.529 1.00 0.00 C ATOM 396 O LYS A 27 22.689 34.838 20.203 1.00 0.00 O ATOM 397 CB LYS A 27 23.506 33.392 17.403 1.00 0.00 C ATOM 398 CG LYS A 27 23.672 32.068 16.634 1.00 0.00 C ATOM 399 CD LYS A 27 23.680 32.282 15.110 1.00 0.00 C ATOM 400 CE LYS A 27 25.049 32.776 14.609 1.00 0.00 C ATOM 401 NZ LYS A 27 26.022 31.662 14.494 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.558 32.379 19.954 1.00 0.00 H new ATOM 0 HA LYS A 27 25.118 33.269 18.824 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.448 33.651 17.422 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.018 34.180 16.851 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.602 31.587 16.937 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.861 31.390 16.900 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.426 31.347 14.610 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.911 33.006 14.841 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.930 33.258 13.638 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.437 33.530 15.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 26.933 32.031 14.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.154 31.219 15.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.662 30.955 13.822 1.00 0.00 H new ATOM 415 N CYS A 28 24.564 35.727 19.333 1.00 0.00 N ATOM 416 CA CYS A 28 24.252 37.099 19.747 1.00 0.00 C ATOM 417 C CYS A 28 23.317 37.804 18.742 1.00 0.00 C ATOM 418 O CYS A 28 23.287 37.448 17.558 1.00 0.00 O ATOM 419 CB CYS A 28 25.523 37.910 20.039 1.00 0.00 C ATOM 420 SG CYS A 28 26.747 37.091 21.091 1.00 0.00 S ATOM 0 H CYS A 28 25.476 35.621 18.890 1.00 0.00 H new ATOM 0 HA CYS A 28 23.703 37.036 20.687 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.997 38.164 19.091 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.233 38.848 20.512 1.00 0.00 H new ATOM 425 N VAL A 29 22.565 38.803 19.211 1.00 0.00 N ATOM 426 CA VAL A 29 21.594 39.601 18.437 1.00 0.00 C ATOM 427 C VAL A 29 21.597 41.075 18.896 1.00 0.00 C ATOM 428 O VAL A 29 21.888 41.336 20.068 1.00 0.00 O ATOM 429 CB VAL A 29 20.161 39.025 18.522 1.00 0.00 C ATOM 430 CG1 VAL A 29 20.041 37.661 17.839 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.632 38.892 19.954 1.00 0.00 C ATOM 0 H VAL A 29 22.615 39.096 20.187 1.00 0.00 H new ATOM 0 HA VAL A 29 21.911 39.551 17.395 1.00 0.00 H new ATOM 0 HB VAL A 29 19.551 39.760 17.997 1.00 0.00 H new ATOM 0 HG11 VAL A 29 19.016 37.299 17.926 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.303 37.757 16.785 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.718 36.953 18.318 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.622 38.482 19.932 1.00 0.00 H new ATOM 0 HG22 VAL A 29 20.282 38.226 20.522 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.615 39.873 20.428 1.00 0.00 H new ATOM 441 N PRO A 30 21.278 42.052 18.021 1.00 0.00 N ATOM 442 CA PRO A 30 21.397 43.482 18.334 1.00 0.00 C ATOM 443 C PRO A 30 20.565 43.954 19.538 1.00 0.00 C ATOM 444 O PRO A 30 19.445 43.484 19.764 1.00 0.00 O ATOM 445 CB PRO A 30 20.985 44.222 17.058 1.00 0.00 C ATOM 446 CG PRO A 30 21.350 43.229 15.959 1.00 0.00 C ATOM 447 CD PRO A 30 20.997 41.891 16.597 1.00 0.00 C ATOM 0 HA PRO A 30 22.423 43.693 18.637 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.921 44.458 17.053 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.521 45.164 16.946 1.00 0.00 H new ATOM 0 HG2 PRO A 30 20.782 43.406 15.046 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.406 43.287 15.694 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.949 41.640 16.430 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.590 41.083 16.169 1.00 0.00 H new ATOM 455 N ALA A 31 21.093 44.939 20.272 1.00 0.00 N ATOM 456 CA ALA A 31 20.429 45.642 21.378 1.00 0.00 C ATOM 457 C ALA A 31 19.336 46.602 20.891 1.00 0.00 C ATOM 458 O ALA A 31 19.537 47.290 19.864 1.00 0.00 O ATOM 459 CB ALA A 31 21.506 46.370 22.197 1.00 0.00 C ATOM 460 OXT ALA A 31 18.255 46.643 21.518 1.00 0.00 O1- ATOM 0 H ALA A 31 22.038 45.285 20.105 1.00 0.00 H new ATOM 0 HA ALA A 31 19.914 44.916 22.006 1.00 0.00 H new ATOM 0 HB1 ALA A 31 21.037 46.900 23.026 1.00 0.00 H new ATOM 0 HB2 ALA A 31 22.218 45.644 22.588 1.00 0.00 H new ATOM 0 HB3 ALA A 31 22.028 47.083 21.559 1.00 0.00 H new