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=-0.00911 X(o=-0.0091,f=0) USER MOD Single : A 11 SER OG : rot 91:sc= 1.25 USER MOD Single : A 14 SER OG : rot 64:sc= 1.25 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 19.887 25.237 27.786 1.00 0.00 N ATOM 34 CA CYS A 3 20.666 25.417 26.565 1.00 0.00 C ATOM 35 C CYS A 3 21.975 26.213 26.785 1.00 0.00 C ATOM 36 O CYS A 3 22.492 26.841 25.857 1.00 0.00 O ATOM 37 CB CYS A 3 19.742 26.077 25.530 1.00 0.00 C ATOM 38 SG CYS A 3 19.062 27.679 26.032 1.00 0.00 S ATOM 0 HA CYS A 3 21.008 24.447 26.204 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.296 26.208 24.600 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.916 25.399 25.316 1.00 0.00 H new ATOM 43 N ASN A 4 22.496 26.229 28.018 1.00 0.00 N ATOM 44 CA ASN A 4 23.690 26.963 28.462 1.00 0.00 C ATOM 45 C ASN A 4 23.675 28.481 28.166 1.00 0.00 C ATOM 46 O ASN A 4 24.729 29.122 28.112 1.00 0.00 O ATOM 47 CB ASN A 4 24.962 26.263 27.950 1.00 0.00 C ATOM 48 CG ASN A 4 25.046 24.766 28.180 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.575 24.047 27.341 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.526 24.217 29.251 1.00 0.00 N ATOM 0 H ASN A 4 22.071 25.699 28.779 1.00 0.00 H new ATOM 0 HA ASN A 4 23.684 26.927 29.551 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.048 26.450 26.880 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.824 26.731 28.425 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.566 23.205 29.376 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.082 24.801 29.959 1.00 0.00 H new ATOM 57 N LEU A 5 22.492 29.088 28.013 1.00 0.00 N ATOM 58 CA LEU A 5 22.318 30.474 27.571 1.00 0.00 C ATOM 59 C LEU A 5 22.999 31.508 28.485 1.00 0.00 C ATOM 60 O LEU A 5 23.407 32.548 27.982 1.00 0.00 O ATOM 61 CB LEU A 5 20.815 30.742 27.364 1.00 0.00 C ATOM 62 CG LEU A 5 20.416 32.108 26.771 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.160 32.454 25.483 1.00 0.00 C ATOM 64 CD2 LEU A 5 18.926 32.096 26.432 1.00 0.00 C ATOM 0 H LEU A 5 21.607 28.615 28.198 1.00 0.00 H new ATOM 0 HA LEU A 5 22.836 30.599 26.620 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.420 29.963 26.712 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.317 30.634 28.328 1.00 0.00 H new ATOM 0 HG LEU A 5 20.671 32.850 27.528 1.00 0.00 H new ATOM 0 HD11 LEU A 5 20.829 33.428 25.122 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.232 32.484 25.679 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.951 31.697 24.727 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.641 33.061 26.012 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.725 31.310 25.704 1.00 0.00 H new ATOM 0 HD23 LEU A 5 18.348 31.909 27.337 1.00 0.00 H new ATOM 76 N ARG A 6 23.249 31.210 29.769 1.00 0.00 N ATOM 77 CA ARG A 6 24.043 32.053 30.692 1.00 0.00 C ATOM 78 C ARG A 6 25.425 32.384 30.109 1.00 0.00 C ATOM 79 O ARG A 6 25.850 33.539 30.107 1.00 0.00 O ATOM 80 CB ARG A 6 24.154 31.310 32.044 1.00 0.00 C ATOM 81 CG ARG A 6 25.097 31.890 33.119 1.00 0.00 C ATOM 82 CD ARG A 6 24.611 33.168 33.816 1.00 0.00 C ATOM 83 NE ARG A 6 24.615 34.337 32.923 1.00 0.00 N ATOM 84 CZ ARG A 6 25.362 35.422 32.985 1.00 0.00 C ATOM 85 NH1 ARG A 6 26.337 35.611 33.824 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.129 36.394 32.161 1.00 0.00 N ATOM 0 H ARG A 6 22.900 30.359 30.210 1.00 0.00 H new ATOM 0 HA ARG A 6 23.543 33.010 30.840 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.154 31.251 32.475 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.473 30.288 31.837 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.265 31.126 33.878 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.062 32.096 32.656 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.602 33.009 34.195 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.247 33.372 34.678 1.00 0.00 H new ATOM 0 HE ARG A 6 23.949 34.304 32.151 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.573 34.887 34.503 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.866 36.483 33.803 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.377 36.313 31.477 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.698 37.240 32.196 1.00 0.00 H new ATOM 100 N ARG A 7 26.119 31.367 29.589 1.00 0.00 N ATOM 101 CA ARG A 7 27.436 31.486 28.944 1.00 0.00 C ATOM 102 C ARG A 7 27.387 32.159 27.577 1.00 0.00 C ATOM 103 O ARG A 7 28.276 32.956 27.265 1.00 0.00 O ATOM 104 CB ARG A 7 28.101 30.100 28.837 1.00 0.00 C ATOM 105 CG ARG A 7 28.501 29.489 30.190 1.00 0.00 C ATOM 106 CD ARG A 7 29.329 30.477 31.029 1.00 0.00 C ATOM 107 NE ARG A 7 30.305 29.820 31.908 1.00 0.00 N ATOM 108 CZ ARG A 7 31.468 29.319 31.524 1.00 0.00 C ATOM 109 NH1 ARG A 7 31.856 29.304 30.282 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 32.302 28.839 32.391 1.00 0.00 N ATOM 0 H ARG A 7 25.772 30.408 29.604 1.00 0.00 H new ATOM 0 HA ARG A 7 28.035 32.137 29.581 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.417 29.419 28.331 1.00 0.00 H new ATOM 0 HB3 ARG A 7 28.989 30.183 28.211 1.00 0.00 H new ATOM 0 HG2 ARG A 7 27.605 29.203 30.741 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.077 28.579 30.024 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.854 31.159 30.360 1.00 0.00 H new ATOM 0 HD3 ARG A 7 28.655 31.082 31.635 1.00 0.00 H new ATOM 0 HE ARG A 7 30.067 29.744 32.897 1.00 0.00 H new ATOM 0 HH11 ARG A 7 31.254 29.690 29.555 1.00 0.00 H new ATOM 0 HH12 ARG A 7 32.762 28.906 30.036 1.00 0.00 H new ATOM 0 HH21 ARG A 7 32.066 28.844 33.383 1.00 0.00 H new ATOM 0 HH22 ARG A 7 33.195 28.456 32.082 1.00 0.00 H new ATOM 124 N CYS A 8 26.345 31.897 26.789 1.00 0.00 N ATOM 125 CA CYS A 8 26.149 32.594 25.514 1.00 0.00 C ATOM 126 C CYS A 8 25.898 34.098 25.739 1.00 0.00 C ATOM 127 O CYS A 8 26.565 34.942 25.139 1.00 0.00 O ATOM 128 CB CYS A 8 25.007 31.924 24.746 1.00 0.00 C ATOM 129 SG CYS A 8 24.578 32.735 23.184 1.00 0.00 S ATOM 0 H CYS A 8 25.624 31.209 27.008 1.00 0.00 H new ATOM 0 HA CYS A 8 27.056 32.521 24.913 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.282 30.889 24.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.123 31.899 25.383 1.00 0.00 H new ATOM 134 N GLU A 9 25.013 34.435 26.681 1.00 0.00 N ATOM 135 CA GLU A 9 24.707 35.804 27.097 1.00 0.00 C ATOM 136 C GLU A 9 25.941 36.543 27.605 1.00 0.00 C ATOM 137 O GLU A 9 26.205 37.628 27.109 1.00 0.00 O ATOM 138 CB GLU A 9 23.629 35.797 28.190 1.00 0.00 C ATOM 139 CG GLU A 9 22.205 35.625 27.640 1.00 0.00 C ATOM 140 CD GLU A 9 21.495 36.970 27.427 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.287 37.058 27.745 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.148 37.950 26.973 1.00 0.00 O1- ATOM 0 H GLU A 9 24.472 33.737 27.192 1.00 0.00 H new ATOM 0 HA GLU A 9 24.341 36.332 26.216 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.839 34.990 28.892 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.684 36.730 28.750 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.246 35.085 26.694 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.623 35.015 28.330 1.00 0.00 H new ATOM 149 N LEU A 10 26.734 35.991 28.533 1.00 0.00 N ATOM 150 CA LEU A 10 27.890 36.716 29.089 1.00 0.00 C ATOM 151 C LEU A 10 29.002 36.920 28.048 1.00 0.00 C ATOM 152 O LEU A 10 29.631 37.982 28.004 1.00 0.00 O ATOM 153 CB LEU A 10 28.353 36.077 30.415 1.00 0.00 C ATOM 154 CG LEU A 10 29.235 34.823 30.342 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.727 35.144 30.218 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.067 34.013 31.630 1.00 0.00 C ATOM 0 H LEU A 10 26.600 35.054 28.913 1.00 0.00 H new ATOM 0 HA LEU A 10 27.577 37.728 29.345 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.897 36.835 30.979 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.464 35.826 30.993 1.00 0.00 H new ATOM 0 HG LEU A 10 28.916 34.276 29.454 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.296 34.216 30.171 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.901 35.722 29.311 1.00 0.00 H new ATOM 0 HD13 LEU A 10 31.048 35.723 31.084 1.00 0.00 H new ATOM 0 HD21 LEU A 10 29.692 33.121 31.583 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.366 34.621 32.484 1.00 0.00 H new ATOM 0 HD23 LEU A 10 28.023 33.719 31.742 1.00 0.00 H new ATOM 168 N SER A 11 29.191 35.948 27.149 1.00 0.00 N ATOM 169 CA SER A 11 30.121 36.071 26.019 1.00 0.00 C ATOM 170 C SER A 11 29.700 37.194 25.066 1.00 0.00 C ATOM 171 O SER A 11 30.547 37.962 24.610 1.00 0.00 O ATOM 172 CB SER A 11 30.223 34.745 25.252 1.00 0.00 C ATOM 173 OG SER A 11 30.620 33.696 26.122 1.00 0.00 O ATOM 0 H SER A 11 28.703 35.053 27.184 1.00 0.00 H new ATOM 0 HA SER A 11 31.100 36.320 26.429 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.261 34.505 24.799 1.00 0.00 H new ATOM 0 HB3 SER A 11 30.942 34.843 24.439 1.00 0.00 H new ATOM 0 HG SER A 11 29.825 33.265 26.499 1.00 0.00 H new ATOM 179 N CYS A 12 28.394 37.342 24.819 1.00 0.00 N ATOM 180 CA CYS A 12 27.854 38.400 23.959 1.00 0.00 C ATOM 181 C CYS A 12 27.721 39.756 24.675 1.00 0.00 C ATOM 182 O CYS A 12 27.978 40.798 24.076 1.00 0.00 O ATOM 183 CB CYS A 12 26.532 37.912 23.361 1.00 0.00 C ATOM 184 SG CYS A 12 26.785 36.666 22.067 1.00 0.00 S ATOM 0 H CYS A 12 27.679 36.729 25.211 1.00 0.00 H new ATOM 0 HA CYS A 12 28.563 38.594 23.154 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.911 37.491 24.152 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.988 38.760 22.945 1.00 0.00 H new ATOM 189 N ARG A 13 27.417 39.783 25.977 1.00 0.00 N ATOM 190 CA ARG A 13 27.338 41.009 26.790 1.00 0.00 C ATOM 191 C ARG A 13 28.708 41.652 26.985 1.00 0.00 C ATOM 192 O ARG A 13 28.792 42.877 27.024 1.00 0.00 O ATOM 193 CB ARG A 13 26.637 40.704 28.126 1.00 0.00 C ATOM 194 CG ARG A 13 25.964 41.957 28.718 1.00 0.00 C ATOM 195 CD ARG A 13 24.985 41.625 29.854 1.00 0.00 C ATOM 196 NE ARG A 13 23.888 40.751 29.393 1.00 0.00 N ATOM 197 CZ ARG A 13 22.954 40.172 30.122 1.00 0.00 C ATOM 198 NH1 ARG A 13 22.775 40.466 31.376 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 22.173 39.273 29.604 1.00 0.00 N ATOM 0 H ARG A 13 27.214 38.937 26.510 1.00 0.00 H new ATOM 0 HA ARG A 13 26.739 41.745 26.254 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.888 39.927 27.974 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.364 40.312 28.837 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.732 42.634 29.092 1.00 0.00 H new ATOM 0 HG3 ARG A 13 25.431 42.485 27.928 1.00 0.00 H new ATOM 0 HD2 ARG A 13 25.523 41.136 30.666 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.569 42.548 30.257 1.00 0.00 H new ATOM 0 HE ARG A 13 23.848 40.574 28.389 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.367 41.164 31.826 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.043 39.998 31.910 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.279 39.009 28.625 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.454 38.831 30.177 1.00 0.00 H new ATOM 213 N SER A 14 29.783 40.858 26.994 1.00 0.00 N ATOM 214 CA SER A 14 31.175 41.349 26.939 1.00 0.00 C ATOM 215 C SER A 14 31.451 42.176 25.662 1.00 0.00 C ATOM 216 O SER A 14 32.267 43.097 25.672 1.00 0.00 O ATOM 217 CB SER A 14 32.159 40.170 27.029 1.00 0.00 C ATOM 218 OG SER A 14 31.947 39.396 28.205 1.00 0.00 O ATOM 0 H SER A 14 29.716 39.841 27.040 1.00 0.00 H new ATOM 0 HA SER A 14 31.320 42.009 27.794 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.047 39.535 26.150 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.181 40.548 27.021 1.00 0.00 H new ATOM 0 HG SER A 14 31.059 38.982 28.169 1.00 0.00 H new ATOM 224 N LEU A 15 30.711 41.899 24.579 1.00 0.00 N ATOM 225 CA LEU A 15 30.730 42.621 23.299 1.00 0.00 C ATOM 226 C LEU A 15 29.515 43.566 23.109 1.00 0.00 C ATOM 227 O LEU A 15 29.359 44.181 22.052 1.00 0.00 O ATOM 228 CB LEU A 15 30.855 41.593 22.152 1.00 0.00 C ATOM 229 CG LEU A 15 32.049 40.619 22.257 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.012 39.630 21.092 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.398 41.341 22.236 1.00 0.00 C ATOM 0 H LEU A 15 30.048 41.124 24.572 1.00 0.00 H new ATOM 0 HA LEU A 15 31.596 43.283 23.292 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.935 41.009 22.109 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.933 42.135 21.209 1.00 0.00 H new ATOM 0 HG LEU A 15 31.954 40.103 23.212 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.856 38.945 21.170 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.081 39.064 21.124 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.073 40.175 20.150 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.203 40.610 22.313 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.499 41.896 21.303 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.454 42.032 23.077 1.00 0.00 H new ATOM 243 N GLY A 16 28.653 43.712 24.122 1.00 0.00 N ATOM 244 CA GLY A 16 27.524 44.648 24.129 1.00 0.00 C ATOM 245 C GLY A 16 26.264 44.222 23.357 1.00 0.00 C ATOM 246 O GLY A 16 25.563 45.101 22.850 1.00 0.00 O ATOM 0 H GLY A 16 28.724 43.168 24.982 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.241 44.831 25.166 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.868 45.598 23.720 1.00 0.00 H new ATOM 250 N LEU A 17 25.947 42.922 23.246 1.00 0.00 N ATOM 251 CA LEU A 17 24.723 42.439 22.575 1.00 0.00 C ATOM 252 C LEU A 17 24.012 41.269 23.302 1.00 0.00 C ATOM 253 O LEU A 17 24.610 40.567 24.124 1.00 0.00 O ATOM 254 CB LEU A 17 24.991 42.196 21.071 1.00 0.00 C ATOM 255 CG LEU A 17 25.839 40.966 20.694 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.562 40.560 19.248 1.00 0.00 C ATOM 257 CD2 LEU A 17 27.341 41.225 20.778 1.00 0.00 C ATOM 0 H LEU A 17 26.531 42.173 23.618 1.00 0.00 H new ATOM 0 HA LEU A 17 23.983 43.236 22.642 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.029 42.110 20.567 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.483 43.081 20.669 1.00 0.00 H new ATOM 0 HG LEU A 17 25.561 40.191 21.408 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.167 39.690 18.992 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.506 40.314 19.135 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.815 41.386 18.583 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.882 40.320 20.501 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.610 42.032 20.096 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.605 41.508 21.797 1.00 0.00 H new ATOM 269 N LEU A 18 22.712 41.095 23.032 1.00 0.00 N ATOM 270 CA LEU A 18 21.803 40.147 23.700 1.00 0.00 C ATOM 271 C LEU A 18 21.886 38.736 23.097 1.00 0.00 C ATOM 272 O LEU A 18 22.031 38.599 21.888 1.00 0.00 O ATOM 273 CB LEU A 18 20.370 40.697 23.609 1.00 0.00 C ATOM 274 CG LEU A 18 19.311 39.966 24.458 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.505 40.224 25.952 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.916 40.456 24.072 1.00 0.00 C ATOM 0 H LEU A 18 22.240 41.636 22.307 1.00 0.00 H new ATOM 0 HA LEU A 18 22.104 40.051 24.743 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.385 41.746 23.906 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.056 40.666 22.566 1.00 0.00 H new ATOM 0 HG LEU A 18 19.421 38.899 24.265 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.739 39.691 26.516 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.490 39.872 26.257 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.424 41.293 26.150 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.169 39.938 24.673 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.845 41.529 24.250 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.738 40.251 23.016 1.00 0.00 H new ATOM 288 N GLY A 19 21.753 37.691 23.918 1.00 0.00 N ATOM 289 CA GLY A 19 21.825 36.286 23.479 1.00 0.00 C ATOM 290 C GLY A 19 20.472 35.566 23.364 1.00 0.00 C ATOM 291 O GLY A 19 19.587 35.774 24.194 1.00 0.00 O ATOM 0 H GLY A 19 21.590 37.793 24.920 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.321 36.250 22.509 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.453 35.735 24.179 1.00 0.00 H new ATOM 295 N LYS A 20 20.337 34.657 22.388 1.00 0.00 N ATOM 296 CA LYS A 20 19.221 33.706 22.215 1.00 0.00 C ATOM 297 C LYS A 20 19.756 32.319 21.835 1.00 0.00 C ATOM 298 O LYS A 20 20.357 32.151 20.773 1.00 0.00 O ATOM 299 CB LYS A 20 18.268 34.187 21.102 1.00 0.00 C ATOM 300 CG LYS A 20 17.421 35.419 21.457 1.00 0.00 C ATOM 301 CD LYS A 20 16.472 35.758 20.294 1.00 0.00 C ATOM 302 CE LYS A 20 15.538 36.909 20.676 1.00 0.00 C ATOM 303 NZ LYS A 20 14.596 37.246 19.582 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.040 34.557 21.656 1.00 0.00 H new ATOM 0 HA LYS A 20 18.681 33.648 23.160 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.857 34.414 20.214 1.00 0.00 H new ATOM 0 HB3 LYS A 20 17.598 33.368 20.840 1.00 0.00 H new ATOM 0 HG2 LYS A 20 16.846 35.226 22.362 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.070 36.269 21.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.052 36.031 19.412 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.885 34.879 20.029 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.975 36.638 21.569 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.131 37.788 20.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.982 38.030 19.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.132 37.530 18.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.012 36.415 19.358 1.00 0.00 H new ATOM 317 N CYS A 21 19.520 31.297 22.664 1.00 0.00 N ATOM 318 CA CYS A 21 19.792 29.914 22.258 1.00 0.00 C ATOM 319 C CYS A 21 18.763 29.458 21.205 1.00 0.00 C ATOM 320 O CYS A 21 17.551 29.609 21.399 1.00 0.00 O ATOM 321 CB CYS A 21 19.898 28.990 23.478 1.00 0.00 C ATOM 322 SG CYS A 21 18.366 28.513 24.312 1.00 0.00 S ATOM 0 H CYS A 21 19.146 31.398 23.608 1.00 0.00 H new ATOM 0 HA CYS A 21 20.767 29.858 21.774 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.406 28.078 23.164 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.541 29.477 24.212 1.00 0.00 H new ATOM 327 N ILE A 22 19.243 28.948 20.068 1.00 0.00 N ATOM 328 CA ILE A 22 18.422 28.665 18.873 1.00 0.00 C ATOM 329 C ILE A 22 18.128 27.167 18.723 1.00 0.00 C ATOM 330 O ILE A 22 17.055 26.791 18.244 1.00 0.00 O ATOM 331 CB ILE A 22 19.126 29.215 17.605 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.559 30.696 17.715 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.271 29.015 16.339 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.434 31.698 18.008 1.00 0.00 C ATOM 0 H ILE A 22 20.228 28.714 19.943 1.00 0.00 H new ATOM 0 HA ILE A 22 17.464 29.169 18.998 1.00 0.00 H new ATOM 0 HB ILE A 22 20.038 28.623 17.521 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.308 30.779 18.502 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.043 30.984 16.782 1.00 0.00 H new ATOM 0 HG21 ILE A 22 18.802 29.414 15.475 1.00 0.00 H new ATOM 0 HG22 ILE A 22 18.084 27.951 16.190 1.00 0.00 H new ATOM 0 HG23 ILE A 22 17.321 29.538 16.455 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.849 32.704 18.064 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.692 31.655 17.211 1.00 0.00 H new ATOM 0 HD13 ILE A 22 17.961 31.447 18.957 1.00 0.00 H new ATOM 346 N GLY A 23 19.081 26.323 19.125 1.00 0.00 N ATOM 347 CA GLY A 23 19.091 24.883 18.887 1.00 0.00 C ATOM 348 C GLY A 23 20.462 24.281 19.201 1.00 0.00 C ATOM 349 O GLY A 23 20.874 24.251 20.359 1.00 0.00 O ATOM 0 H GLY A 23 19.899 26.640 19.646 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.331 24.404 19.504 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.832 24.681 17.848 1.00 0.00 H new ATOM 353 N GLU A 24 21.182 23.834 18.175 1.00 0.00 N ATOM 354 CA GLU A 24 22.529 23.253 18.279 1.00 0.00 C ATOM 355 C GLU A 24 23.629 24.288 18.603 1.00 0.00 C ATOM 356 O GLU A 24 24.636 23.941 19.226 1.00 0.00 O ATOM 357 CB GLU A 24 22.829 22.536 16.945 1.00 0.00 C ATOM 358 CG GLU A 24 24.162 21.776 16.900 1.00 0.00 C ATOM 359 CD GLU A 24 24.248 20.654 17.947 1.00 0.00 C ATOM 360 OE1 GLU A 24 25.336 20.456 18.544 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.250 19.926 18.171 1.00 0.00 O1- ATOM 0 H GLU A 24 20.838 23.865 17.215 1.00 0.00 H new ATOM 0 HA GLU A 24 22.540 22.558 19.118 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.021 21.834 16.738 1.00 0.00 H new ATOM 0 HB3 GLU A 24 22.823 23.275 16.144 1.00 0.00 H new ATOM 0 HG2 GLU A 24 24.298 21.349 15.906 1.00 0.00 H new ATOM 0 HG3 GLU A 24 24.980 22.478 17.060 1.00 0.00 H new ATOM 368 N GLU A 25 23.423 25.552 18.214 1.00 0.00 N ATOM 369 CA GLU A 25 24.319 26.698 18.440 1.00 0.00 C ATOM 370 C GLU A 25 23.525 27.981 18.755 1.00 0.00 C ATOM 371 O GLU A 25 22.550 28.307 18.075 1.00 0.00 O ATOM 372 CB GLU A 25 25.212 26.938 17.202 1.00 0.00 C ATOM 373 CG GLU A 25 26.537 26.159 17.198 1.00 0.00 C ATOM 374 CD GLU A 25 27.488 26.610 18.311 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.738 25.820 19.250 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.959 27.774 18.313 1.00 0.00 O1- ATOM 0 H GLU A 25 22.581 25.820 17.705 1.00 0.00 H new ATOM 0 HA GLU A 25 24.945 26.458 19.300 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.648 26.671 16.308 1.00 0.00 H new ATOM 0 HB3 GLU A 25 25.433 28.003 17.133 1.00 0.00 H new ATOM 0 HG2 GLU A 25 26.329 25.095 17.312 1.00 0.00 H new ATOM 0 HG3 GLU A 25 27.027 26.287 16.233 1.00 0.00 H new ATOM 383 N CYS A 26 23.971 28.730 19.768 1.00 0.00 N ATOM 384 CA CYS A 26 23.385 29.997 20.203 1.00 0.00 C ATOM 385 C CYS A 26 23.822 31.179 19.316 1.00 0.00 C ATOM 386 O CYS A 26 24.943 31.189 18.793 1.00 0.00 O ATOM 387 CB CYS A 26 23.765 30.204 21.676 1.00 0.00 C ATOM 388 SG CYS A 26 23.018 31.637 22.495 1.00 0.00 S ATOM 0 H CYS A 26 24.780 28.459 20.327 1.00 0.00 H new ATOM 0 HA CYS A 26 22.300 29.956 20.102 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.488 29.308 22.231 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.849 30.297 21.741 1.00 0.00 H new ATOM 393 N LYS A 27 22.955 32.191 19.176 1.00 0.00 N ATOM 394 CA LYS A 27 23.181 33.417 18.385 1.00 0.00 C ATOM 395 C LYS A 27 22.837 34.671 19.194 1.00 0.00 C ATOM 396 O LYS A 27 22.153 34.583 20.214 1.00 0.00 O ATOM 397 CB LYS A 27 22.375 33.369 17.076 1.00 0.00 C ATOM 398 CG LYS A 27 22.849 32.257 16.128 1.00 0.00 C ATOM 399 CD LYS A 27 22.122 32.370 14.784 1.00 0.00 C ATOM 400 CE LYS A 27 22.543 31.251 13.828 1.00 0.00 C ATOM 401 NZ LYS A 27 21.770 31.335 12.569 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.040 32.182 19.627 1.00 0.00 H new ATOM 0 HA LYS A 27 24.241 33.467 18.135 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.321 33.218 17.309 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.455 34.331 16.570 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.926 32.332 15.976 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.657 31.281 16.574 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.045 32.327 14.946 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.338 33.338 14.332 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.609 31.328 13.614 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.381 30.281 14.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.065 30.570 11.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.756 31.240 12.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.945 32.254 12.115 1.00 0.00 H new ATOM 415 N CYS A 28 23.311 35.833 18.751 1.00 0.00 N ATOM 416 CA CYS A 28 23.156 37.101 19.466 1.00 0.00 C ATOM 417 C CYS A 28 22.672 38.247 18.557 1.00 0.00 C ATOM 418 O CYS A 28 22.921 38.244 17.350 1.00 0.00 O ATOM 419 CB CYS A 28 24.464 37.407 20.211 1.00 0.00 C ATOM 420 SG CYS A 28 24.915 36.162 21.459 1.00 0.00 S ATOM 0 H CYS A 28 23.821 35.923 17.872 1.00 0.00 H new ATOM 0 HA CYS A 28 22.358 37.006 20.202 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.273 37.488 19.485 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.374 38.378 20.698 1.00 0.00 H new ATOM 425 N VAL A 29 21.955 39.217 19.139 1.00 0.00 N ATOM 426 CA VAL A 29 21.197 40.287 18.452 1.00 0.00 C ATOM 427 C VAL A 29 21.226 41.625 19.227 1.00 0.00 C ATOM 428 O VAL A 29 21.509 41.616 20.427 1.00 0.00 O ATOM 429 CB VAL A 29 19.730 39.840 18.224 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.620 38.686 17.222 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.009 39.433 19.520 1.00 0.00 C ATOM 0 H VAL A 29 21.880 39.286 20.154 1.00 0.00 H new ATOM 0 HA VAL A 29 21.684 40.458 17.492 1.00 0.00 H new ATOM 0 HB VAL A 29 19.239 40.724 17.817 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.573 38.411 17.098 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.030 38.998 16.261 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.179 37.827 17.593 1.00 0.00 H new ATOM 0 HG21 VAL A 29 17.987 39.131 19.289 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.537 38.600 19.984 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.991 40.279 20.207 1.00 0.00 H new ATOM 441 N PRO A 30 20.905 42.780 18.600 1.00 0.00 N ATOM 442 CA PRO A 30 21.010 44.098 19.242 1.00 0.00 C ATOM 443 C PRO A 30 20.077 44.305 20.447 1.00 0.00 C ATOM 444 O PRO A 30 18.918 43.872 20.428 1.00 0.00 O ATOM 445 CB PRO A 30 20.734 45.131 18.140 1.00 0.00 C ATOM 446 CG PRO A 30 21.103 44.386 16.861 1.00 0.00 C ATOM 447 CD PRO A 30 20.645 42.965 17.176 1.00 0.00 C ATOM 0 HA PRO A 30 22.006 44.202 19.673 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.690 45.445 18.136 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.337 46.029 18.271 1.00 0.00 H new ATOM 0 HG2 PRO A 30 20.592 44.795 15.989 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.172 44.434 16.656 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.587 42.834 16.950 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.191 42.235 16.579 1.00 0.00 H new ATOM 455 N ALA A 31 20.567 45.004 21.478 1.00 0.00 N ATOM 456 CA ALA A 31 19.869 45.247 22.754 1.00 0.00 C ATOM 457 C ALA A 31 19.111 46.594 22.834 1.00 0.00 C ATOM 458 O ALA A 31 18.731 47.027 23.946 1.00 0.00 O ATOM 459 CB ALA A 31 20.910 45.070 23.870 1.00 0.00 C ATOM 460 OXT ALA A 31 18.859 47.229 21.778 1.00 0.00 O1- ATOM 0 H ALA A 31 21.492 45.432 21.449 1.00 0.00 H new ATOM 0 HA ALA A 31 19.060 44.525 22.861 1.00 0.00 H new ATOM 0 HB1 ALA A 31 20.438 45.241 24.838 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.312 44.057 23.836 1.00 0.00 H new ATOM 0 HB3 ALA A 31 21.719 45.786 23.729 1.00 0.00 H new