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 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 19.347 24.871 25.844 1.00 0.00 N ATOM 34 CA CYS A 3 20.318 25.882 25.436 1.00 0.00 C ATOM 35 C CYS A 3 21.401 26.274 26.464 1.00 0.00 C ATOM 36 O CYS A 3 21.137 26.445 27.660 1.00 0.00 O ATOM 37 CB CYS A 3 19.525 27.101 24.961 1.00 0.00 C ATOM 38 SG CYS A 3 18.374 26.717 23.608 1.00 0.00 S ATOM 0 HA CYS A 3 20.919 25.435 24.644 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.965 27.513 25.801 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.220 27.873 24.631 1.00 0.00 H new ATOM 43 N ASN A 4 22.616 26.525 25.962 1.00 0.00 N ATOM 44 CA ASN A 4 23.786 27.025 26.706 1.00 0.00 C ATOM 45 C ASN A 4 23.750 28.556 26.904 1.00 0.00 C ATOM 46 O ASN A 4 24.766 29.248 26.827 1.00 0.00 O ATOM 47 CB ASN A 4 25.077 26.534 26.020 1.00 0.00 C ATOM 48 CG ASN A 4 25.068 25.043 25.744 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.104 24.598 24.607 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.936 24.228 26.762 1.00 0.00 N ATOM 0 H ASN A 4 22.824 26.378 24.974 1.00 0.00 H new ATOM 0 HA ASN A 4 23.761 26.615 27.716 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.211 27.071 25.081 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.932 26.777 26.651 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.863 23.223 26.605 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.906 24.599 27.712 1.00 0.00 H new ATOM 57 N LEU A 5 22.547 29.101 27.121 1.00 0.00 N ATOM 58 CA LEU A 5 22.264 30.541 27.130 1.00 0.00 C ATOM 59 C LEU A 5 23.130 31.328 28.125 1.00 0.00 C ATOM 60 O LEU A 5 23.741 32.318 27.741 1.00 0.00 O ATOM 61 CB LEU A 5 20.759 30.763 27.407 1.00 0.00 C ATOM 62 CG LEU A 5 20.032 31.380 26.205 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.523 31.290 26.416 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.394 32.855 26.011 1.00 0.00 C ATOM 0 H LEU A 5 21.718 28.534 27.301 1.00 0.00 H new ATOM 0 HA LEU A 5 22.524 30.931 26.146 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.294 29.810 27.661 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.643 31.415 28.273 1.00 0.00 H new ATOM 0 HG LEU A 5 20.341 30.822 25.321 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.009 31.729 25.561 1.00 0.00 H new ATOM 0 HD12 LEU A 5 18.231 30.245 26.517 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.249 31.832 27.321 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.857 33.251 25.149 1.00 0.00 H new ATOM 0 HD22 LEU A 5 20.116 33.418 26.902 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.467 32.947 25.843 1.00 0.00 H new ATOM 76 N ARG A 6 23.263 30.889 29.383 1.00 0.00 N ATOM 77 CA ARG A 6 24.011 31.636 30.418 1.00 0.00 C ATOM 78 C ARG A 6 25.500 31.751 30.058 1.00 0.00 C ATOM 79 O ARG A 6 26.125 32.787 30.295 1.00 0.00 O ATOM 80 CB ARG A 6 23.793 30.947 31.774 1.00 0.00 C ATOM 81 CG ARG A 6 24.234 31.805 32.976 1.00 0.00 C ATOM 82 CD ARG A 6 24.841 30.944 34.090 1.00 0.00 C ATOM 83 NE ARG A 6 26.114 30.349 33.651 1.00 0.00 N ATOM 84 CZ ARG A 6 27.303 30.918 33.616 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.559 32.103 34.085 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 28.289 30.281 33.067 1.00 0.00 N ATOM 0 H ARG A 6 22.861 30.013 29.717 1.00 0.00 H new ATOM 0 HA ARG A 6 23.637 32.658 30.478 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.737 30.700 31.882 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.343 30.006 31.788 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.964 32.544 32.648 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.377 32.355 33.366 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.006 31.553 34.979 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.142 30.155 34.369 1.00 0.00 H new ATOM 0 HE ARG A 6 26.071 29.380 33.336 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.815 32.654 34.514 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.504 32.482 34.024 1.00 0.00 H new ATOM 0 HH21 ARG A 6 28.139 29.353 32.670 1.00 0.00 H new ATOM 0 HH22 ARG A 6 29.215 30.707 33.032 1.00 0.00 H new ATOM 100 N ARG A 7 26.046 30.709 29.421 1.00 0.00 N ATOM 101 CA ARG A 7 27.415 30.612 28.905 1.00 0.00 C ATOM 102 C ARG A 7 27.672 31.469 27.665 1.00 0.00 C ATOM 103 O ARG A 7 28.779 31.986 27.525 1.00 0.00 O ATOM 104 CB ARG A 7 27.664 29.124 28.586 1.00 0.00 C ATOM 105 CG ARG A 7 29.144 28.755 28.689 1.00 0.00 C ATOM 106 CD ARG A 7 29.354 27.245 28.500 1.00 0.00 C ATOM 107 NE ARG A 7 28.988 26.807 27.139 1.00 0.00 N ATOM 108 CZ ARG A 7 28.832 25.575 26.702 1.00 0.00 C ATOM 109 NH1 ARG A 7 28.787 24.538 27.480 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 28.705 25.368 25.429 1.00 0.00 N ATOM 0 H ARG A 7 25.511 29.860 29.241 1.00 0.00 H new ATOM 0 HA ARG A 7 28.100 30.996 29.661 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.088 28.505 29.273 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.305 28.904 27.581 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.711 29.301 27.935 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.531 29.060 29.661 1.00 0.00 H new ATOM 0 HD2 ARG A 7 30.397 26.996 28.694 1.00 0.00 H new ATOM 0 HD3 ARG A 7 28.755 26.701 29.230 1.00 0.00 H new ATOM 0 HE ARG A 7 28.838 27.548 26.454 1.00 0.00 H new ATOM 0 HH11 ARG A 7 28.875 24.654 28.490 1.00 0.00 H new ATOM 0 HH12 ARG A 7 28.664 23.607 27.082 1.00 0.00 H new ATOM 0 HH21 ARG A 7 28.727 26.154 24.780 1.00 0.00 H new ATOM 0 HH22 ARG A 7 28.583 24.419 25.076 1.00 0.00 H new ATOM 124 N CYS A 8 26.682 31.636 26.781 1.00 0.00 N ATOM 125 CA CYS A 8 26.817 32.525 25.616 1.00 0.00 C ATOM 126 C CYS A 8 26.606 33.998 25.986 1.00 0.00 C ATOM 127 O CYS A 8 27.345 34.874 25.540 1.00 0.00 O ATOM 128 CB CYS A 8 25.854 32.100 24.497 1.00 0.00 C ATOM 129 SG CYS A 8 24.097 32.478 24.701 1.00 0.00 S ATOM 0 H CYS A 8 25.778 31.168 26.848 1.00 0.00 H new ATOM 0 HA CYS A 8 27.840 32.430 25.252 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.191 32.567 23.571 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.951 31.022 24.364 1.00 0.00 H new ATOM 134 N GLU A 9 25.628 34.261 26.852 1.00 0.00 N ATOM 135 CA GLU A 9 25.223 35.598 27.305 1.00 0.00 C ATOM 136 C GLU A 9 26.389 36.420 27.857 1.00 0.00 C ATOM 137 O GLU A 9 26.438 37.615 27.593 1.00 0.00 O ATOM 138 CB GLU A 9 24.125 35.476 28.375 1.00 0.00 C ATOM 139 CG GLU A 9 22.737 35.190 27.780 1.00 0.00 C ATOM 140 CD GLU A 9 21.923 36.465 27.551 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.455 37.454 26.999 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.736 36.506 27.944 1.00 0.00 O1- ATOM 0 H GLU A 9 25.071 33.520 27.277 1.00 0.00 H new ATOM 0 HA GLU A 9 24.844 36.127 26.430 1.00 0.00 H new ATOM 0 HB2 GLU A 9 24.388 34.678 29.069 1.00 0.00 H new ATOM 0 HB3 GLU A 9 24.084 36.400 28.952 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.853 34.662 26.833 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.188 34.528 28.449 1.00 0.00 H new ATOM 149 N LEU A 10 27.368 35.807 28.534 1.00 0.00 N ATOM 150 CA LEU A 10 28.548 36.510 29.059 1.00 0.00 C ATOM 151 C LEU A 10 29.463 37.064 27.948 1.00 0.00 C ATOM 152 O LEU A 10 30.073 38.124 28.116 1.00 0.00 O ATOM 153 CB LEU A 10 29.270 35.596 30.074 1.00 0.00 C ATOM 154 CG LEU A 10 30.178 34.503 29.481 1.00 0.00 C ATOM 155 CD1 LEU A 10 31.628 34.978 29.343 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.169 33.265 30.380 1.00 0.00 C ATOM 0 H LEU A 10 27.365 34.807 28.734 1.00 0.00 H new ATOM 0 HA LEU A 10 28.223 37.405 29.589 1.00 0.00 H new ATOM 0 HB2 LEU A 10 29.873 36.223 30.731 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.517 35.114 30.697 1.00 0.00 H new ATOM 0 HG LEU A 10 29.785 34.267 28.492 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.235 34.177 28.921 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.665 35.846 28.685 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.017 35.249 30.324 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.815 32.499 29.951 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.534 33.533 31.372 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.152 32.880 30.459 1.00 0.00 H new ATOM 168 N SER A 11 29.523 36.382 26.798 1.00 0.00 N ATOM 169 CA SER A 11 30.204 36.856 25.587 1.00 0.00 C ATOM 170 C SER A 11 29.359 37.904 24.854 1.00 0.00 C ATOM 171 O SER A 11 29.888 38.933 24.434 1.00 0.00 O ATOM 172 CB SER A 11 30.539 35.664 24.681 1.00 0.00 C ATOM 173 OG SER A 11 31.124 36.079 23.459 1.00 0.00 O ATOM 0 H SER A 11 29.090 35.466 26.681 1.00 0.00 H new ATOM 0 HA SER A 11 31.137 37.343 25.872 1.00 0.00 H new ATOM 0 HB2 SER A 11 31.222 34.993 25.201 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.631 35.098 24.475 1.00 0.00 H new ATOM 0 HG SER A 11 31.325 35.293 22.909 1.00 0.00 H new ATOM 179 N CYS A 12 28.033 37.731 24.786 1.00 0.00 N ATOM 180 CA CYS A 12 27.166 38.740 24.171 1.00 0.00 C ATOM 181 C CYS A 12 27.158 40.047 24.988 1.00 0.00 C ATOM 182 O CYS A 12 27.267 41.128 24.409 1.00 0.00 O ATOM 183 CB CYS A 12 25.753 38.187 23.930 1.00 0.00 C ATOM 184 SG CYS A 12 25.665 36.559 23.142 1.00 0.00 S ATOM 0 H CYS A 12 27.543 36.912 25.145 1.00 0.00 H new ATOM 0 HA CYS A 12 27.577 38.987 23.192 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.236 38.134 24.888 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.206 38.899 23.312 1.00 0.00 H new ATOM 189 N ARG A 13 27.168 39.969 26.328 1.00 0.00 N ATOM 190 CA ARG A 13 27.368 41.116 27.229 1.00 0.00 C ATOM 191 C ARG A 13 28.706 41.802 26.961 1.00 0.00 C ATOM 192 O ARG A 13 28.740 43.022 26.832 1.00 0.00 O ATOM 193 CB ARG A 13 27.272 40.680 28.711 1.00 0.00 C ATOM 194 CG ARG A 13 26.629 41.761 29.602 1.00 0.00 C ATOM 195 CD ARG A 13 25.120 41.557 29.823 1.00 0.00 C ATOM 196 NE ARG A 13 24.395 41.308 28.563 1.00 0.00 N ATOM 197 CZ ARG A 13 23.822 40.183 28.188 1.00 0.00 C ATOM 198 NH1 ARG A 13 23.515 39.214 28.993 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 23.525 39.974 26.947 1.00 0.00 N ATOM 0 H ARG A 13 27.035 39.089 26.826 1.00 0.00 H new ATOM 0 HA ARG A 13 26.572 41.834 27.030 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.688 39.762 28.780 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.270 40.452 29.085 1.00 0.00 H new ATOM 0 HG2 ARG A 13 27.132 41.770 30.569 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.793 42.739 29.149 1.00 0.00 H new ATOM 0 HD2 ARG A 13 24.965 40.717 30.500 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.704 42.439 30.310 1.00 0.00 H new ATOM 0 HE ARG A 13 24.330 42.091 27.912 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.717 39.296 29.990 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.072 38.370 28.630 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.734 40.685 26.246 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.081 39.099 26.669 1.00 0.00 H new ATOM 213 N SER A 14 29.780 41.028 26.772 1.00 0.00 N ATOM 214 CA SER A 14 31.107 41.554 26.412 1.00 0.00 C ATOM 215 C SER A 14 31.100 42.341 25.088 1.00 0.00 C ATOM 216 O SER A 14 31.812 43.341 24.967 1.00 0.00 O ATOM 217 CB SER A 14 32.123 40.403 26.365 1.00 0.00 C ATOM 218 OG SER A 14 33.430 40.880 26.114 1.00 0.00 O ATOM 0 H SER A 14 29.756 40.012 26.864 1.00 0.00 H new ATOM 0 HA SER A 14 31.399 42.266 27.184 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.107 39.862 27.311 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.837 39.694 25.588 1.00 0.00 H new ATOM 0 HG SER A 14 34.055 40.125 26.091 1.00 0.00 H new ATOM 224 N LEU A 15 30.250 41.950 24.128 1.00 0.00 N ATOM 225 CA LEU A 15 30.052 42.608 22.829 1.00 0.00 C ATOM 226 C LEU A 15 28.934 43.680 22.840 1.00 0.00 C ATOM 227 O LEU A 15 28.740 44.381 21.842 1.00 0.00 O ATOM 228 CB LEU A 15 29.785 41.515 21.777 1.00 0.00 C ATOM 229 CG LEU A 15 30.964 40.562 21.506 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.503 39.436 20.581 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.142 41.276 20.843 1.00 0.00 C ATOM 0 H LEU A 15 29.655 41.129 24.241 1.00 0.00 H new ATOM 0 HA LEU A 15 30.957 43.162 22.581 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.928 40.924 22.100 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.505 41.996 20.840 1.00 0.00 H new ATOM 0 HG LEU A 15 31.295 40.172 22.469 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.336 38.760 20.388 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.691 38.885 21.055 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.153 39.859 19.639 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.949 40.564 20.672 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.822 41.698 19.890 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.496 42.076 21.494 1.00 0.00 H new ATOM 243 N GLY A 16 28.213 43.832 23.954 1.00 0.00 N ATOM 244 CA GLY A 16 27.148 44.819 24.156 1.00 0.00 C ATOM 245 C GLY A 16 25.806 44.505 23.481 1.00 0.00 C ATOM 246 O GLY A 16 25.083 45.433 23.111 1.00 0.00 O ATOM 0 H GLY A 16 28.362 43.246 24.775 1.00 0.00 H new ATOM 0 HA2 GLY A 16 26.977 44.927 25.227 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.499 45.784 23.791 1.00 0.00 H new ATOM 250 N LEU A 17 25.465 43.222 23.307 1.00 0.00 N ATOM 251 CA LEU A 17 24.173 42.773 22.763 1.00 0.00 C ATOM 252 C LEU A 17 23.638 41.509 23.476 1.00 0.00 C ATOM 253 O LEU A 17 24.248 41.008 24.422 1.00 0.00 O ATOM 254 CB LEU A 17 24.257 42.675 21.223 1.00 0.00 C ATOM 255 CG LEU A 17 24.998 41.477 20.622 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.843 41.464 19.100 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.491 41.453 20.915 1.00 0.00 C ATOM 0 H LEU A 17 26.089 42.451 23.544 1.00 0.00 H new ATOM 0 HA LEU A 17 23.411 43.522 22.979 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.240 42.670 20.832 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.735 43.583 20.855 1.00 0.00 H new ATOM 0 HG LEU A 17 24.543 40.606 21.093 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.375 40.607 18.687 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.786 41.393 18.842 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.257 42.383 18.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.938 40.573 20.453 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.956 42.351 20.509 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.650 41.418 21.993 1.00 0.00 H new ATOM 269 N LEU A 18 22.453 41.026 23.088 1.00 0.00 N ATOM 270 CA LEU A 18 21.714 39.972 23.802 1.00 0.00 C ATOM 271 C LEU A 18 22.049 38.566 23.281 1.00 0.00 C ATOM 272 O LEU A 18 22.297 38.387 22.094 1.00 0.00 O ATOM 273 CB LEU A 18 20.195 40.236 23.704 1.00 0.00 C ATOM 274 CG LEU A 18 19.624 41.450 24.468 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.974 41.413 25.959 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.041 42.810 23.904 1.00 0.00 C ATOM 0 H LEU A 18 21.970 41.361 22.255 1.00 0.00 H new ATOM 0 HA LEU A 18 22.024 40.005 24.847 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.943 40.355 22.650 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.677 39.344 24.057 1.00 0.00 H new ATOM 0 HG LEU A 18 18.547 41.353 24.332 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.551 42.287 26.454 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.563 40.508 26.407 1.00 0.00 H new ATOM 0 HD13 LEU A 18 21.057 41.417 26.079 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.594 43.604 24.502 1.00 0.00 H new ATOM 0 HD22 LEU A 18 21.127 42.899 23.935 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.699 42.896 22.873 1.00 0.00 H new ATOM 288 N GLY A 19 22.025 37.551 24.149 1.00 0.00 N ATOM 289 CA GLY A 19 22.095 36.141 23.746 1.00 0.00 C ATOM 290 C GLY A 19 20.711 35.545 23.466 1.00 0.00 C ATOM 291 O GLY A 19 19.770 35.765 24.240 1.00 0.00 O ATOM 0 H GLY A 19 21.956 37.684 25.158 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.714 36.051 22.853 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.584 35.565 24.532 1.00 0.00 H new ATOM 295 N LYS A 20 20.588 34.760 22.387 1.00 0.00 N ATOM 296 CA LYS A 20 19.355 34.050 22.002 1.00 0.00 C ATOM 297 C LYS A 20 19.678 32.694 21.361 1.00 0.00 C ATOM 298 O LYS A 20 20.591 32.575 20.544 1.00 0.00 O ATOM 299 CB LYS A 20 18.520 34.968 21.085 1.00 0.00 C ATOM 300 CG LYS A 20 17.110 34.423 20.792 1.00 0.00 C ATOM 301 CD LYS A 20 16.245 35.403 19.980 1.00 0.00 C ATOM 302 CE LYS A 20 15.841 36.645 20.788 1.00 0.00 C ATOM 303 NZ LYS A 20 14.980 37.556 19.999 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.360 34.596 21.741 1.00 0.00 H new ATOM 0 HA LYS A 20 18.759 33.823 22.886 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.432 35.950 21.550 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.050 35.107 20.143 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.196 33.484 20.246 1.00 0.00 H new ATOM 0 HG3 LYS A 20 16.609 34.200 21.734 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.794 35.715 19.091 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.347 34.890 19.636 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.313 36.336 21.690 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.736 37.177 21.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.728 38.383 20.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.493 37.870 19.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.114 37.055 19.714 1.00 0.00 H new ATOM 317 N CYS A 21 18.935 31.651 21.729 1.00 0.00 N ATOM 318 CA CYS A 21 19.105 30.305 21.184 1.00 0.00 C ATOM 319 C CYS A 21 18.392 30.168 19.827 1.00 0.00 C ATOM 320 O CYS A 21 17.311 29.590 19.734 1.00 0.00 O ATOM 321 CB CYS A 21 18.637 29.296 22.232 1.00 0.00 C ATOM 322 SG CYS A 21 19.204 27.598 21.981 1.00 0.00 S ATOM 0 H CYS A 21 18.190 31.718 22.422 1.00 0.00 H new ATOM 0 HA CYS A 21 20.155 30.102 20.974 1.00 0.00 H new ATOM 0 HB2 CYS A 21 18.975 29.633 23.212 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.547 29.298 22.252 1.00 0.00 H new ATOM 327 N ILE A 22 18.959 30.768 18.773 1.00 0.00 N ATOM 328 CA ILE A 22 18.294 30.897 17.462 1.00 0.00 C ATOM 329 C ILE A 22 18.014 29.555 16.757 1.00 0.00 C ATOM 330 O ILE A 22 17.166 29.506 15.868 1.00 0.00 O ATOM 331 CB ILE A 22 19.046 31.879 16.542 1.00 0.00 C ATOM 332 CG1 ILE A 22 20.403 31.330 16.051 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.186 33.261 17.210 1.00 0.00 C ATOM 334 CD1 ILE A 22 20.938 32.134 14.865 1.00 0.00 C ATOM 0 H ILE A 22 19.892 31.179 18.801 1.00 0.00 H new ATOM 0 HA ILE A 22 17.310 31.314 17.677 1.00 0.00 H new ATOM 0 HB ILE A 22 18.439 32.000 15.645 1.00 0.00 H new ATOM 0 HG12 ILE A 22 21.125 31.359 16.867 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.291 30.285 15.762 1.00 0.00 H new ATOM 0 HG21 ILE A 22 19.720 33.936 16.541 1.00 0.00 H new ATOM 0 HG22 ILE A 22 18.196 33.666 17.419 1.00 0.00 H new ATOM 0 HG23 ILE A 22 19.741 33.160 18.142 1.00 0.00 H new ATOM 0 HD11 ILE A 22 21.894 31.719 14.546 1.00 0.00 H new ATOM 0 HD12 ILE A 22 20.227 32.083 14.040 1.00 0.00 H new ATOM 0 HD13 ILE A 22 21.074 33.174 15.162 1.00 0.00 H new ATOM 346 N GLY A 23 18.674 28.468 17.170 1.00 0.00 N ATOM 347 CA GLY A 23 18.364 27.100 16.748 1.00 0.00 C ATOM 348 C GLY A 23 19.471 26.120 17.133 1.00 0.00 C ATOM 349 O GLY A 23 20.595 26.244 16.642 1.00 0.00 O ATOM 0 H GLY A 23 19.457 28.517 17.822 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.425 26.784 17.203 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.219 27.077 15.668 1.00 0.00 H new ATOM 353 N GLU A 24 19.161 25.160 18.011 1.00 0.00 N ATOM 354 CA GLU A 24 20.053 24.174 18.668 1.00 0.00 C ATOM 355 C GLU A 24 21.159 24.763 19.575 1.00 0.00 C ATOM 356 O GLU A 24 21.492 24.188 20.613 1.00 0.00 O ATOM 357 CB GLU A 24 20.662 23.196 17.638 1.00 0.00 C ATOM 358 CG GLU A 24 19.707 22.639 16.566 1.00 0.00 C ATOM 359 CD GLU A 24 18.437 21.988 17.124 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.352 22.165 16.516 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.504 21.265 18.149 1.00 0.00 O1- ATOM 0 H GLU A 24 18.195 25.035 18.313 1.00 0.00 H new ATOM 0 HA GLU A 24 19.392 23.637 19.349 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.484 23.703 17.132 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.093 22.354 18.181 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.420 23.450 15.896 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.243 21.904 15.966 1.00 0.00 H new ATOM 368 N GLU A 25 21.722 25.909 19.202 1.00 0.00 N ATOM 369 CA GLU A 25 22.846 26.603 19.841 1.00 0.00 C ATOM 370 C GLU A 25 22.598 28.125 19.873 1.00 0.00 C ATOM 371 O GLU A 25 21.805 28.665 19.088 1.00 0.00 O ATOM 372 CB GLU A 25 24.155 26.280 19.096 1.00 0.00 C ATOM 373 CG GLU A 25 24.601 24.802 19.160 1.00 0.00 C ATOM 374 CD GLU A 25 25.135 24.352 20.519 1.00 0.00 C ATOM 375 OE1 GLU A 25 24.875 23.194 20.921 1.00 0.00 O ATOM 376 OE2 GLU A 25 25.870 25.130 21.169 1.00 0.00 O1- ATOM 0 H GLU A 25 21.383 26.418 18.386 1.00 0.00 H new ATOM 0 HA GLU A 25 22.934 26.255 20.870 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.038 26.563 18.050 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.951 26.901 19.507 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.755 24.170 18.890 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.374 24.638 18.409 1.00 0.00 H new ATOM 383 N CYS A 26 23.269 28.831 20.785 1.00 0.00 N ATOM 384 CA CYS A 26 23.132 30.273 20.980 1.00 0.00 C ATOM 385 C CYS A 26 24.054 31.116 20.085 1.00 0.00 C ATOM 386 O CYS A 26 25.241 30.823 19.917 1.00 0.00 O ATOM 387 CB CYS A 26 23.374 30.594 22.455 1.00 0.00 C ATOM 388 SG CYS A 26 23.326 32.365 22.835 1.00 0.00 S ATOM 0 H CYS A 26 23.939 28.404 21.424 1.00 0.00 H new ATOM 0 HA CYS A 26 22.119 30.544 20.684 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.623 30.082 23.057 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.345 30.195 22.750 1.00 0.00 H new ATOM 393 N LYS A 27 23.516 32.238 19.588 1.00 0.00 N ATOM 394 CA LYS A 27 24.249 33.327 18.917 1.00 0.00 C ATOM 395 C LYS A 27 23.764 34.670 19.472 1.00 0.00 C ATOM 396 O LYS A 27 22.665 34.749 20.030 1.00 0.00 O ATOM 397 CB LYS A 27 24.113 33.241 17.383 1.00 0.00 C ATOM 398 CG LYS A 27 24.652 31.909 16.835 1.00 0.00 C ATOM 399 CD LYS A 27 24.882 31.936 15.321 1.00 0.00 C ATOM 400 CE LYS A 27 25.307 30.542 14.857 1.00 0.00 C ATOM 401 NZ LYS A 27 25.601 30.503 13.411 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.514 32.422 19.644 1.00 0.00 H new ATOM 0 HA LYS A 27 25.314 33.230 19.126 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.065 33.351 17.104 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.654 34.068 16.923 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.590 31.669 17.336 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.949 31.112 17.076 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.971 32.242 14.807 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.651 32.667 15.070 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.190 30.228 15.414 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.516 29.828 15.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.885 29.540 13.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.752 30.777 12.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.374 31.165 13.196 1.00 0.00 H new ATOM 415 N CYS A 28 24.583 35.716 19.372 1.00 0.00 N ATOM 416 CA CYS A 28 24.191 37.032 19.879 1.00 0.00 C ATOM 417 C CYS A 28 23.366 37.813 18.839 1.00 0.00 C ATOM 418 O CYS A 28 23.613 37.705 17.635 1.00 0.00 O ATOM 419 CB CYS A 28 25.404 37.815 20.392 1.00 0.00 C ATOM 420 SG CYS A 28 26.610 36.875 21.371 1.00 0.00 S ATOM 0 H CYS A 28 25.511 35.681 18.950 1.00 0.00 H new ATOM 0 HA CYS A 28 23.536 36.883 20.738 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.921 38.247 19.535 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.044 38.646 20.998 1.00 0.00 H new ATOM 425 N VAL A 29 22.387 38.596 19.296 1.00 0.00 N ATOM 426 CA VAL A 29 21.409 39.321 18.471 1.00 0.00 C ATOM 427 C VAL A 29 21.217 40.761 18.980 1.00 0.00 C ATOM 428 O VAL A 29 21.345 41.004 20.183 1.00 0.00 O ATOM 429 CB VAL A 29 20.056 38.578 18.410 1.00 0.00 C ATOM 430 CG1 VAL A 29 20.174 37.224 17.692 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.415 38.336 19.784 1.00 0.00 C ATOM 0 H VAL A 29 22.245 38.751 20.294 1.00 0.00 H new ATOM 0 HA VAL A 29 21.808 39.367 17.458 1.00 0.00 H new ATOM 0 HB VAL A 29 19.410 39.251 17.846 1.00 0.00 H new ATOM 0 HG11 VAL A 29 19.199 36.736 17.672 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.521 37.383 16.671 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.885 36.591 18.223 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.469 37.810 19.657 1.00 0.00 H new ATOM 0 HG22 VAL A 29 20.085 37.734 20.397 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.235 39.292 20.275 1.00 0.00 H new ATOM 441 N PRO A 30 20.928 41.731 18.092 1.00 0.00 N ATOM 442 CA PRO A 30 20.736 43.120 18.481 1.00 0.00 C ATOM 443 C PRO A 30 19.445 43.301 19.290 1.00 0.00 C ATOM 444 O PRO A 30 18.456 42.575 19.103 1.00 0.00 O ATOM 445 CB PRO A 30 20.717 43.924 17.177 1.00 0.00 C ATOM 446 CG PRO A 30 20.190 42.915 16.157 1.00 0.00 C ATOM 447 CD PRO A 30 20.775 41.591 16.643 1.00 0.00 C ATOM 0 HA PRO A 30 21.536 43.465 19.136 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.070 44.798 17.251 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.711 44.285 16.911 1.00 0.00 H new ATOM 0 HG2 PRO A 30 19.100 42.892 16.139 1.00 0.00 H new ATOM 0 HG3 PRO A 30 20.520 43.154 15.146 1.00 0.00 H new ATOM 0 HD2 PRO A 30 20.115 40.759 16.398 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.734 41.389 16.166 1.00 0.00 H new ATOM 455 N ALA A 31 19.442 44.310 20.165 1.00 0.00 N ATOM 456 CA ALA A 31 18.286 44.732 20.966 1.00 0.00 C ATOM 457 C ALA A 31 17.105 45.159 20.091 1.00 0.00 C ATOM 458 O ALA A 31 17.311 45.871 19.079 1.00 0.00 O ATOM 459 CB ALA A 31 18.731 45.837 21.942 1.00 0.00 C ATOM 460 OXT ALA A 31 15.969 44.741 20.418 1.00 0.00 O1- ATOM 0 H ALA A 31 20.272 44.876 20.343 1.00 0.00 H new ATOM 0 HA ALA A 31 17.921 43.883 21.545 1.00 0.00 H new ATOM 0 HB1 ALA A 31 17.879 46.157 22.542 1.00 0.00 H new ATOM 0 HB2 ALA A 31 19.512 45.451 22.597 1.00 0.00 H new ATOM 0 HB3 ALA A 31 19.118 46.686 21.378 1.00 0.00 H new