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= -0.0716 X(o=-0.072,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -71:sc= 1.2 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 18.503 25.046 26.922 1.00 0.00 N ATOM 34 CA CYS A 3 19.442 26.119 26.585 1.00 0.00 C ATOM 35 C CYS A 3 20.224 26.661 27.799 1.00 0.00 C ATOM 36 O CYS A 3 19.634 27.085 28.797 1.00 0.00 O ATOM 37 CB CYS A 3 18.658 27.247 25.899 1.00 0.00 C ATOM 38 SG CYS A 3 19.595 28.762 25.565 1.00 0.00 S ATOM 0 HA CYS A 3 20.197 25.705 25.917 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.264 26.869 24.955 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.801 27.501 26.523 1.00 0.00 H new ATOM 43 N ASN A 4 21.553 26.744 27.682 1.00 0.00 N ATOM 44 CA ASN A 4 22.451 27.438 28.614 1.00 0.00 C ATOM 45 C ASN A 4 22.471 28.958 28.335 1.00 0.00 C ATOM 46 O ASN A 4 23.511 29.588 28.136 1.00 0.00 O ATOM 47 CB ASN A 4 23.839 26.763 28.591 1.00 0.00 C ATOM 48 CG ASN A 4 23.824 25.393 29.242 1.00 0.00 C ATOM 49 OD1 ASN A 4 24.109 24.367 28.637 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.469 25.334 30.502 1.00 0.00 N ATOM 0 H ASN A 4 22.054 26.313 26.905 1.00 0.00 H new ATOM 0 HA ASN A 4 22.081 27.347 29.635 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.178 26.669 27.559 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.559 27.400 29.106 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.430 24.433 30.979 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.232 26.189 31.006 1.00 0.00 H new ATOM 57 N LEU A 5 21.277 29.554 28.329 1.00 0.00 N ATOM 58 CA LEU A 5 20.999 30.973 28.062 1.00 0.00 C ATOM 59 C LEU A 5 21.916 31.921 28.852 1.00 0.00 C ATOM 60 O LEU A 5 22.402 32.907 28.298 1.00 0.00 O ATOM 61 CB LEU A 5 19.502 31.206 28.361 1.00 0.00 C ATOM 62 CG LEU A 5 18.972 32.619 28.062 1.00 0.00 C ATOM 63 CD1 LEU A 5 17.474 32.552 27.753 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.145 33.580 29.248 1.00 0.00 C ATOM 0 H LEU A 5 20.424 29.029 28.522 1.00 0.00 H new ATOM 0 HA LEU A 5 21.215 31.205 27.019 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.919 30.490 27.782 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.322 30.986 29.413 1.00 0.00 H new ATOM 0 HG LEU A 5 19.549 32.992 27.216 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.101 33.554 27.542 1.00 0.00 H new ATOM 0 HD12 LEU A 5 17.310 31.913 26.885 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.943 32.141 28.612 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.754 34.562 28.981 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.601 33.195 30.111 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.203 33.666 29.495 1.00 0.00 H new ATOM 76 N ARG A 6 22.223 31.607 30.116 1.00 0.00 N ATOM 77 CA ARG A 6 23.133 32.386 30.978 1.00 0.00 C ATOM 78 C ARG A 6 24.553 32.507 30.418 1.00 0.00 C ATOM 79 O ARG A 6 25.147 33.587 30.454 1.00 0.00 O ATOM 80 CB ARG A 6 23.151 31.734 32.375 1.00 0.00 C ATOM 81 CG ARG A 6 21.931 32.101 33.238 1.00 0.00 C ATOM 82 CD ARG A 6 22.155 33.371 34.076 1.00 0.00 C ATOM 83 NE ARG A 6 22.647 34.500 33.266 1.00 0.00 N ATOM 84 CZ ARG A 6 21.945 35.476 32.717 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.646 35.549 32.768 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.574 36.388 32.046 1.00 0.00 N ATOM 0 H ARG A 6 21.839 30.786 30.583 1.00 0.00 H new ATOM 0 HA ARG A 6 22.755 33.407 31.029 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.193 30.651 32.261 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.059 32.036 32.897 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.065 32.245 32.592 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.698 31.269 33.902 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.220 33.654 34.558 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.871 33.158 34.870 1.00 0.00 H new ATOM 0 HE ARG A 6 23.654 34.532 33.110 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.113 34.826 33.252 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.161 36.329 32.324 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.589 36.343 31.951 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.055 37.152 31.613 1.00 0.00 H new ATOM 100 N ARG A 7 25.062 31.416 29.846 1.00 0.00 N ATOM 101 CA ARG A 7 26.331 31.339 29.098 1.00 0.00 C ATOM 102 C ARG A 7 26.235 32.053 27.748 1.00 0.00 C ATOM 103 O ARG A 7 27.200 32.715 27.362 1.00 0.00 O ATOM 104 CB ARG A 7 26.774 29.873 28.901 1.00 0.00 C ATOM 105 CG ARG A 7 27.034 29.093 30.205 1.00 0.00 C ATOM 106 CD ARG A 7 28.261 29.571 30.994 1.00 0.00 C ATOM 107 NE ARG A 7 29.525 29.317 30.276 1.00 0.00 N ATOM 108 CZ ARG A 7 30.744 29.389 30.778 1.00 0.00 C ATOM 109 NH1 ARG A 7 31.008 29.809 31.979 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.759 29.017 30.061 1.00 0.00 N ATOM 0 H ARG A 7 24.584 30.516 29.890 1.00 0.00 H new ATOM 0 HA ARG A 7 27.086 31.850 29.695 1.00 0.00 H new ATOM 0 HB2 ARG A 7 26.007 29.351 28.329 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.683 29.861 28.300 1.00 0.00 H new ATOM 0 HG2 ARG A 7 26.154 29.171 30.843 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.160 28.038 29.964 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.168 30.638 31.194 1.00 0.00 H new ATOM 0 HD3 ARG A 7 28.287 29.067 31.960 1.00 0.00 H new ATOM 0 HE ARG A 7 29.449 29.060 29.292 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.250 30.107 32.593 1.00 0.00 H new ATOM 0 HH12 ARG A 7 31.973 29.841 32.308 1.00 0.00 H new ATOM 0 HH21 ARG A 7 31.614 28.670 29.113 1.00 0.00 H new ATOM 0 HH22 ARG A 7 32.702 29.071 30.445 1.00 0.00 H new ATOM 124 N CYS A 8 25.091 31.995 27.060 1.00 0.00 N ATOM 125 CA CYS A 8 24.881 32.758 25.819 1.00 0.00 C ATOM 126 C CYS A 8 24.855 34.277 26.051 1.00 0.00 C ATOM 127 O CYS A 8 25.491 35.014 25.301 1.00 0.00 O ATOM 128 CB CYS A 8 23.600 32.321 25.093 1.00 0.00 C ATOM 129 SG CYS A 8 23.578 30.645 24.399 1.00 0.00 S ATOM 0 H CYS A 8 24.292 31.427 27.340 1.00 0.00 H new ATOM 0 HA CYS A 8 25.740 32.533 25.187 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.768 32.409 25.791 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.413 33.026 24.283 1.00 0.00 H new ATOM 134 N GLU A 9 24.179 34.772 27.095 1.00 0.00 N ATOM 135 CA GLU A 9 24.184 36.208 27.421 1.00 0.00 C ATOM 136 C GLU A 9 25.583 36.727 27.766 1.00 0.00 C ATOM 137 O GLU A 9 25.945 37.820 27.333 1.00 0.00 O ATOM 138 CB GLU A 9 23.234 36.525 28.582 1.00 0.00 C ATOM 139 CG GLU A 9 21.768 36.592 28.136 1.00 0.00 C ATOM 140 CD GLU A 9 20.841 37.284 29.145 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.305 37.918 30.123 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.607 37.216 28.943 1.00 0.00 O1- ATOM 0 H GLU A 9 23.621 34.201 27.730 1.00 0.00 H new ATOM 0 HA GLU A 9 23.840 36.716 26.520 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.342 35.763 29.354 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.518 37.477 29.031 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.712 37.121 27.184 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.406 35.579 27.960 1.00 0.00 H new ATOM 149 N LEU A 10 26.384 35.931 28.479 1.00 0.00 N ATOM 150 CA LEU A 10 27.765 36.207 28.836 1.00 0.00 C ATOM 151 C LEU A 10 28.651 36.223 27.576 1.00 0.00 C ATOM 152 O LEU A 10 29.453 37.139 27.392 1.00 0.00 O ATOM 153 CB LEU A 10 28.126 35.125 29.876 1.00 0.00 C ATOM 154 CG LEU A 10 29.613 34.844 30.065 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.366 36.043 30.631 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.809 33.653 31.003 1.00 0.00 C ATOM 0 H LEU A 10 26.064 35.032 28.838 1.00 0.00 H new ATOM 0 HA LEU A 10 27.923 37.193 29.273 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.708 35.421 30.838 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.635 34.195 29.588 1.00 0.00 H new ATOM 0 HG LEU A 10 30.018 34.624 29.077 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.420 35.790 30.746 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.268 36.889 29.950 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.949 36.309 31.602 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.874 33.462 31.130 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.362 33.875 31.972 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.331 32.771 30.576 1.00 0.00 H new ATOM 168 N SER A 11 28.444 35.273 26.661 1.00 0.00 N ATOM 169 CA SER A 11 29.112 35.221 25.355 1.00 0.00 C ATOM 170 C SER A 11 28.817 36.473 24.520 1.00 0.00 C ATOM 171 O SER A 11 29.738 37.142 24.053 1.00 0.00 O ATOM 172 CB SER A 11 28.669 33.941 24.630 1.00 0.00 C ATOM 173 OG SER A 11 29.450 33.660 23.490 1.00 0.00 O ATOM 0 H SER A 11 27.794 34.501 26.809 1.00 0.00 H new ATOM 0 HA SER A 11 30.192 35.199 25.501 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.726 33.100 25.320 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.625 34.040 24.334 1.00 0.00 H new ATOM 0 HG SER A 11 29.128 32.836 23.068 1.00 0.00 H new ATOM 179 N CYS A 12 27.550 36.882 24.417 1.00 0.00 N ATOM 180 CA CYS A 12 27.158 38.070 23.649 1.00 0.00 C ATOM 181 C CYS A 12 27.530 39.390 24.353 1.00 0.00 C ATOM 182 O CYS A 12 27.741 40.400 23.680 1.00 0.00 O ATOM 183 CB CYS A 12 25.673 37.981 23.295 1.00 0.00 C ATOM 184 SG CYS A 12 25.253 36.548 22.270 1.00 0.00 S ATOM 0 H CYS A 12 26.768 36.402 24.862 1.00 0.00 H new ATOM 0 HA CYS A 12 27.731 38.084 22.722 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.091 37.941 24.216 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.378 38.890 22.771 1.00 0.00 H new ATOM 189 N ARG A 13 27.741 39.388 25.680 1.00 0.00 N ATOM 190 CA ARG A 13 28.316 40.526 26.427 1.00 0.00 C ATOM 191 C ARG A 13 29.738 40.869 25.972 1.00 0.00 C ATOM 192 O ARG A 13 30.177 42.006 26.136 1.00 0.00 O ATOM 193 CB ARG A 13 28.290 40.220 27.937 1.00 0.00 C ATOM 194 CG ARG A 13 28.164 41.497 28.779 1.00 0.00 C ATOM 195 CD ARG A 13 28.117 41.193 30.283 1.00 0.00 C ATOM 196 NE ARG A 13 26.956 40.351 30.645 1.00 0.00 N ATOM 197 CZ ARG A 13 26.972 39.203 31.302 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.057 38.632 31.737 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.862 38.568 31.520 1.00 0.00 N ATOM 0 H ARG A 13 27.516 38.589 26.273 1.00 0.00 H new ATOM 0 HA ARG A 13 27.702 41.402 26.218 1.00 0.00 H new ATOM 0 HB2 ARG A 13 27.455 39.556 28.158 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.201 39.690 28.216 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.007 42.155 28.568 1.00 0.00 H new ATOM 0 HG3 ARG A 13 27.261 42.034 28.490 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.037 40.688 30.579 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.073 42.129 30.840 1.00 0.00 H new ATOM 0 HE ARG A 13 26.040 40.694 30.355 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.964 39.071 31.577 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.001 37.745 32.238 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.979 38.954 31.185 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.872 37.683 32.026 1.00 0.00 H new ATOM 213 N SER A 14 30.441 39.916 25.354 1.00 0.00 N ATOM 214 CA SER A 14 31.731 40.170 24.688 1.00 0.00 C ATOM 215 C SER A 14 31.578 40.912 23.344 1.00 0.00 C ATOM 216 O SER A 14 32.468 41.672 22.956 1.00 0.00 O ATOM 217 CB SER A 14 32.510 38.859 24.504 1.00 0.00 C ATOM 218 OG SER A 14 32.063 38.123 23.381 1.00 0.00 O ATOM 0 H SER A 14 30.136 38.944 25.299 1.00 0.00 H new ATOM 0 HA SER A 14 32.298 40.832 25.343 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.571 39.082 24.391 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.406 38.248 25.401 1.00 0.00 H new ATOM 0 HG SER A 14 31.174 37.754 23.565 1.00 0.00 H new ATOM 224 N LEU A 15 30.441 40.740 22.652 1.00 0.00 N ATOM 225 CA LEU A 15 30.076 41.393 21.383 1.00 0.00 C ATOM 226 C LEU A 15 29.309 42.715 21.576 1.00 0.00 C ATOM 227 O LEU A 15 29.216 43.503 20.632 1.00 0.00 O ATOM 228 CB LEU A 15 29.240 40.413 20.536 1.00 0.00 C ATOM 229 CG LEU A 15 30.030 39.220 19.974 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.054 38.152 19.489 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.920 39.631 18.803 1.00 0.00 C ATOM 0 H LEU A 15 29.711 40.107 22.980 1.00 0.00 H new ATOM 0 HA LEU A 15 31.003 41.651 20.871 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.420 40.034 21.146 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.794 40.960 19.706 1.00 0.00 H new ATOM 0 HG LEU A 15 30.664 38.836 20.773 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.611 37.304 19.090 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.435 37.819 20.322 1.00 0.00 H new ATOM 0 HD13 LEU A 15 28.418 38.568 18.708 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.461 38.760 18.434 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.303 40.040 18.003 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.632 40.387 19.135 1.00 0.00 H new ATOM 243 N GLY A 16 28.785 42.960 22.780 1.00 0.00 N ATOM 244 CA GLY A 16 28.122 44.205 23.184 1.00 0.00 C ATOM 245 C GLY A 16 26.591 44.144 23.312 1.00 0.00 C ATOM 246 O GLY A 16 25.954 45.199 23.261 1.00 0.00 O ATOM 0 H GLY A 16 28.812 42.270 23.530 1.00 0.00 H new ATOM 0 HA2 GLY A 16 28.534 44.518 24.143 1.00 0.00 H new ATOM 0 HA3 GLY A 16 28.375 44.979 22.460 1.00 0.00 H new ATOM 250 N LEU A 17 25.979 42.955 23.421 1.00 0.00 N ATOM 251 CA LEU A 17 24.517 42.776 23.419 1.00 0.00 C ATOM 252 C LEU A 17 24.057 41.483 24.143 1.00 0.00 C ATOM 253 O LEU A 17 24.867 40.758 24.724 1.00 0.00 O ATOM 254 CB LEU A 17 24.008 42.896 21.962 1.00 0.00 C ATOM 255 CG LEU A 17 24.303 41.736 21.006 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.614 41.984 19.663 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.787 41.506 20.720 1.00 0.00 C ATOM 0 H LEU A 17 26.492 42.078 23.514 1.00 0.00 H new ATOM 0 HA LEU A 17 24.058 43.568 24.010 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.928 43.037 21.995 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.435 43.802 21.531 1.00 0.00 H new ATOM 0 HG LEU A 17 23.925 40.849 21.515 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.827 41.156 18.987 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.537 42.061 19.815 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.986 42.912 19.229 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.900 40.666 20.035 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.214 42.402 20.269 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.307 41.286 21.652 1.00 0.00 H new ATOM 269 N LEU A 18 22.747 41.210 24.162 1.00 0.00 N ATOM 270 CA LEU A 18 22.131 40.043 24.820 1.00 0.00 C ATOM 271 C LEU A 18 22.292 38.769 23.965 1.00 0.00 C ATOM 272 O LEU A 18 22.660 38.844 22.794 1.00 0.00 O ATOM 273 CB LEU A 18 20.643 40.344 25.121 1.00 0.00 C ATOM 274 CG LEU A 18 20.323 41.298 26.290 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.757 40.719 27.634 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.925 42.696 26.146 1.00 0.00 C ATOM 0 H LEU A 18 22.061 41.812 23.706 1.00 0.00 H new ATOM 0 HA LEU A 18 22.645 39.856 25.763 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.196 40.760 24.218 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.143 39.396 25.316 1.00 0.00 H new ATOM 0 HG LEU A 18 19.238 41.400 26.255 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.513 41.423 28.429 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.236 39.778 27.810 1.00 0.00 H new ATOM 0 HD13 LEU A 18 21.832 40.542 27.624 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.651 43.301 27.010 1.00 0.00 H new ATOM 0 HD22 LEU A 18 22.011 42.620 26.086 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.543 43.165 25.239 1.00 0.00 H new ATOM 288 N GLY A 19 22.023 37.584 24.530 1.00 0.00 N ATOM 289 CA GLY A 19 22.249 36.288 23.867 1.00 0.00 C ATOM 290 C GLY A 19 21.192 35.221 24.160 1.00 0.00 C ATOM 291 O GLY A 19 20.648 35.174 25.268 1.00 0.00 O ATOM 0 H GLY A 19 21.638 37.495 25.470 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.292 36.450 22.790 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.224 35.906 24.171 1.00 0.00 H new ATOM 295 N LYS A 20 20.915 34.372 23.159 1.00 0.00 N ATOM 296 CA LYS A 20 19.887 33.307 23.154 1.00 0.00 C ATOM 297 C LYS A 20 20.360 32.105 22.302 1.00 0.00 C ATOM 298 O LYS A 20 21.178 32.270 21.395 1.00 0.00 O ATOM 299 CB LYS A 20 18.543 33.890 22.644 1.00 0.00 C ATOM 300 CG LYS A 20 17.931 34.904 23.635 1.00 0.00 C ATOM 301 CD LYS A 20 16.554 35.459 23.241 1.00 0.00 C ATOM 302 CE LYS A 20 16.130 36.500 24.292 1.00 0.00 C ATOM 303 NZ LYS A 20 14.814 37.117 23.995 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.429 34.408 22.279 1.00 0.00 H new ATOM 0 HA LYS A 20 19.732 32.938 24.168 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.702 34.377 21.682 1.00 0.00 H new ATOM 0 HB3 LYS A 20 17.837 33.077 22.477 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.846 34.427 24.611 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.622 35.739 23.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.598 35.915 22.252 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.822 34.653 23.188 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.090 36.024 25.272 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.888 37.282 24.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.580 37.809 24.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.856 37.597 23.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.082 36.378 23.968 1.00 0.00 H new ATOM 317 N CYS A 21 19.892 30.889 22.597 1.00 0.00 N ATOM 318 CA CYS A 21 20.272 29.692 21.824 1.00 0.00 C ATOM 319 C CYS A 21 19.517 29.597 20.485 1.00 0.00 C ATOM 320 O CYS A 21 18.284 29.667 20.475 1.00 0.00 O ATOM 321 CB CYS A 21 20.020 28.407 22.620 1.00 0.00 C ATOM 322 SG CYS A 21 20.946 28.219 24.155 1.00 0.00 S ATOM 0 H CYS A 21 19.248 30.702 23.366 1.00 0.00 H new ATOM 0 HA CYS A 21 21.338 29.795 21.620 1.00 0.00 H new ATOM 0 HB2 CYS A 21 18.957 28.353 22.854 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.248 27.557 21.977 1.00 0.00 H new ATOM 327 N ILE A 22 20.230 29.345 19.381 1.00 0.00 N ATOM 328 CA ILE A 22 19.650 29.015 18.061 1.00 0.00 C ATOM 329 C ILE A 22 20.342 27.755 17.521 1.00 0.00 C ATOM 330 O ILE A 22 21.366 27.796 16.831 1.00 0.00 O ATOM 331 CB ILE A 22 19.687 30.216 17.095 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.974 31.487 17.623 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.118 29.840 15.715 1.00 0.00 C ATOM 334 CD1 ILE A 22 17.441 31.408 17.716 1.00 0.00 C ATOM 0 H ILE A 22 21.250 29.364 19.374 1.00 0.00 H new ATOM 0 HA ILE A 22 18.588 28.793 18.166 1.00 0.00 H new ATOM 0 HB ILE A 22 20.744 30.468 17.007 1.00 0.00 H new ATOM 0 HG12 ILE A 22 19.367 31.716 18.613 1.00 0.00 H new ATOM 0 HG13 ILE A 22 19.237 32.323 16.975 1.00 0.00 H new ATOM 0 HG21 ILE A 22 19.158 30.708 15.056 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.709 29.031 15.286 1.00 0.00 H new ATOM 0 HG23 ILE A 22 18.083 29.515 15.824 1.00 0.00 H new ATOM 0 HD11 ILE A 22 17.050 32.352 18.097 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.026 31.217 16.727 1.00 0.00 H new ATOM 0 HD13 ILE A 22 17.159 30.600 18.391 1.00 0.00 H new ATOM 346 N GLY A 23 19.781 26.619 17.924 1.00 0.00 N ATOM 347 CA GLY A 23 20.342 25.283 17.720 1.00 0.00 C ATOM 348 C GLY A 23 21.517 24.992 18.664 1.00 0.00 C ATOM 349 O GLY A 23 21.536 25.453 19.810 1.00 0.00 O ATOM 0 H GLY A 23 18.890 26.600 18.420 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.562 24.537 17.874 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.676 25.186 16.687 1.00 0.00 H new ATOM 353 N GLU A 24 22.522 24.267 18.178 1.00 0.00 N ATOM 354 CA GLU A 24 23.717 23.886 18.952 1.00 0.00 C ATOM 355 C GLU A 24 24.730 25.039 19.178 1.00 0.00 C ATOM 356 O GLU A 24 25.913 24.787 19.423 1.00 0.00 O ATOM 357 CB GLU A 24 24.379 22.641 18.325 1.00 0.00 C ATOM 358 CG GLU A 24 23.443 21.434 18.128 1.00 0.00 C ATOM 359 CD GLU A 24 22.690 21.035 19.404 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.437 21.125 19.443 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.360 20.609 20.378 1.00 0.00 O1- ATOM 0 H GLU A 24 22.536 23.918 17.220 1.00 0.00 H new ATOM 0 HA GLU A 24 23.371 23.637 19.955 1.00 0.00 H new ATOM 0 HB2 GLU A 24 24.797 22.919 17.357 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.213 22.335 18.956 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.720 21.667 17.346 1.00 0.00 H new ATOM 0 HG3 GLU A 24 24.028 20.583 17.778 1.00 0.00 H new ATOM 368 N GLU A 25 24.306 26.308 19.085 1.00 0.00 N ATOM 369 CA GLU A 25 25.185 27.489 19.186 1.00 0.00 C ATOM 370 C GLU A 25 24.418 28.755 19.635 1.00 0.00 C ATOM 371 O GLU A 25 23.234 28.927 19.318 1.00 0.00 O ATOM 372 CB GLU A 25 25.892 27.678 17.823 1.00 0.00 C ATOM 373 CG GLU A 25 26.878 28.851 17.774 1.00 0.00 C ATOM 374 CD GLU A 25 27.721 28.924 16.487 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.354 29.990 16.280 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.793 27.939 15.707 1.00 0.00 O1- ATOM 0 H GLU A 25 23.326 26.550 18.935 1.00 0.00 H new ATOM 0 HA GLU A 25 25.932 27.324 19.962 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.426 26.761 17.575 1.00 0.00 H new ATOM 0 HB3 GLU A 25 25.135 27.824 17.053 1.00 0.00 H new ATOM 0 HG2 GLU A 25 26.321 29.782 17.882 1.00 0.00 H new ATOM 0 HG3 GLU A 25 27.550 28.780 18.630 1.00 0.00 H new ATOM 383 N CYS A 26 25.080 29.674 20.347 1.00 0.00 N ATOM 384 CA CYS A 26 24.499 30.961 20.749 1.00 0.00 C ATOM 385 C CYS A 26 24.512 32.017 19.620 1.00 0.00 C ATOM 386 O CYS A 26 25.548 32.237 18.980 1.00 0.00 O ATOM 387 CB CYS A 26 25.271 31.514 21.957 1.00 0.00 C ATOM 388 SG CYS A 26 25.366 30.457 23.431 1.00 0.00 S ATOM 0 H CYS A 26 26.041 29.545 20.663 1.00 0.00 H new ATOM 0 HA CYS A 26 23.456 30.770 21.000 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.288 31.738 21.635 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.813 32.460 22.247 1.00 0.00 H new ATOM 393 N LYS A 27 23.387 32.725 19.449 1.00 0.00 N ATOM 394 CA LYS A 27 23.227 33.943 18.626 1.00 0.00 C ATOM 395 C LYS A 27 22.822 35.127 19.513 1.00 0.00 C ATOM 396 O LYS A 27 22.331 34.932 20.629 1.00 0.00 O ATOM 397 CB LYS A 27 22.227 33.704 17.478 1.00 0.00 C ATOM 398 CG LYS A 27 22.943 33.237 16.202 1.00 0.00 C ATOM 399 CD LYS A 27 21.980 33.080 15.014 1.00 0.00 C ATOM 400 CE LYS A 27 22.762 32.538 13.812 1.00 0.00 C ATOM 401 NZ LYS A 27 21.983 32.585 12.548 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.515 32.453 19.903 1.00 0.00 H new ATOM 0 HA LYS A 27 24.183 34.189 18.163 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.494 32.956 17.781 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.678 34.623 17.274 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.722 33.954 15.943 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.437 32.285 16.394 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.168 32.400 15.274 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.526 34.040 14.767 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.678 33.116 13.690 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.059 31.508 14.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.560 32.207 11.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.121 32.012 12.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.721 33.569 12.338 1.00 0.00 H new ATOM 415 N CYS A 28 23.049 36.352 19.041 1.00 0.00 N ATOM 416 CA CYS A 28 22.919 37.553 19.875 1.00 0.00 C ATOM 417 C CYS A 28 21.770 38.479 19.439 1.00 0.00 C ATOM 418 O CYS A 28 21.427 38.547 18.255 1.00 0.00 O ATOM 419 CB CYS A 28 24.276 38.254 19.970 1.00 0.00 C ATOM 420 SG CYS A 28 25.680 37.184 20.389 1.00 0.00 S ATOM 0 H CYS A 28 23.326 36.543 18.078 1.00 0.00 H new ATOM 0 HA CYS A 28 22.628 37.245 20.879 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.483 38.738 19.016 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.206 39.043 20.719 1.00 0.00 H new ATOM 425 N VAL A 29 21.165 39.189 20.398 1.00 0.00 N ATOM 426 CA VAL A 29 19.922 39.978 20.238 1.00 0.00 C ATOM 427 C VAL A 29 20.031 41.371 20.896 1.00 0.00 C ATOM 428 O VAL A 29 20.805 41.530 21.844 1.00 0.00 O ATOM 429 CB VAL A 29 18.679 39.204 20.735 1.00 0.00 C ATOM 430 CG1 VAL A 29 18.510 37.869 19.995 1.00 0.00 C ATOM 431 CG2 VAL A 29 18.685 38.927 22.242 1.00 0.00 C ATOM 0 H VAL A 29 21.536 39.236 21.347 1.00 0.00 H new ATOM 0 HA VAL A 29 19.789 40.142 19.169 1.00 0.00 H new ATOM 0 HB VAL A 29 17.840 39.865 20.518 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.626 37.354 20.371 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.393 38.057 18.928 1.00 0.00 H new ATOM 0 HG13 VAL A 29 19.390 37.248 20.160 1.00 0.00 H new ATOM 0 HG21 VAL A 29 17.782 38.381 22.515 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.561 38.331 22.499 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.716 39.871 22.785 1.00 0.00 H new ATOM 441 N PRO A 30 19.290 42.399 20.428 1.00 0.00 N ATOM 442 CA PRO A 30 19.502 43.790 20.850 1.00 0.00 C ATOM 443 C PRO A 30 19.155 44.102 22.314 1.00 0.00 C ATOM 444 O PRO A 30 18.240 43.504 22.894 1.00 0.00 O ATOM 445 CB PRO A 30 18.648 44.646 19.902 1.00 0.00 C ATOM 446 CG PRO A 30 18.468 43.761 18.672 1.00 0.00 C ATOM 447 CD PRO A 30 18.366 42.375 19.298 1.00 0.00 C ATOM 0 HA PRO A 30 20.569 44.005 20.794 1.00 0.00 H new ATOM 0 HB2 PRO A 30 17.689 44.905 20.352 1.00 0.00 H new ATOM 0 HB3 PRO A 30 19.146 45.583 19.651 1.00 0.00 H new ATOM 0 HG2 PRO A 30 17.572 44.022 18.108 1.00 0.00 H new ATOM 0 HG3 PRO A 30 19.311 43.839 17.985 1.00 0.00 H new ATOM 0 HD2 PRO A 30 17.348 42.164 19.626 1.00 0.00 H new ATOM 0 HD3 PRO A 30 18.638 41.599 18.583 1.00 0.00 H new ATOM 455 N ALA A 31 19.847 45.093 22.886 1.00 0.00 N ATOM 456 CA ALA A 31 19.569 45.682 24.209 1.00 0.00 C ATOM 457 C ALA A 31 18.481 46.773 24.190 1.00 0.00 C ATOM 458 O ALA A 31 17.812 46.976 25.231 1.00 0.00 O ATOM 459 CB ALA A 31 20.895 46.213 24.776 1.00 0.00 C ATOM 460 OXT ALA A 31 18.330 47.459 23.151 1.00 0.00 O1- ATOM 0 H ALA A 31 20.648 45.526 22.426 1.00 0.00 H new ATOM 0 HA ALA A 31 19.158 44.904 24.852 1.00 0.00 H new ATOM 0 HB1 ALA A 31 20.720 46.656 25.757 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.605 45.392 24.870 1.00 0.00 H new ATOM 0 HB3 ALA A 31 21.301 46.969 24.104 1.00 0.00 H new