USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 214 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=-0.13) USER MOD Single : A 11 SER OG : rot 79:sc= 1.1 USER MOD Single : A 14 SER OG : rot -77:sc= 1.22 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 1.26 (180deg=1.17) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 22.941 19.943 22.716 1.00 0.00 N ATOM 34 CA CYS A 3 23.908 20.922 23.222 1.00 0.00 C ATOM 35 C CYS A 3 23.192 22.191 23.737 1.00 0.00 C ATOM 36 O CYS A 3 22.147 22.585 23.217 1.00 0.00 O ATOM 37 CB CYS A 3 24.949 21.229 22.135 1.00 0.00 C ATOM 38 SG CYS A 3 24.326 22.170 20.721 1.00 0.00 S ATOM 0 HA CYS A 3 24.437 20.502 24.077 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.771 21.784 22.587 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.361 20.287 21.772 1.00 0.00 H new ATOM 43 N ASN A 4 23.731 22.862 24.758 1.00 0.00 N ATOM 44 CA ASN A 4 23.161 24.098 25.321 1.00 0.00 C ATOM 45 C ASN A 4 23.754 25.356 24.657 1.00 0.00 C ATOM 46 O ASN A 4 24.332 26.206 25.335 1.00 0.00 O ATOM 47 CB ASN A 4 23.307 24.080 26.854 1.00 0.00 C ATOM 48 CG ASN A 4 22.580 22.915 27.497 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.431 22.619 27.173 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.234 22.224 28.395 1.00 0.00 N ATOM 0 H ASN A 4 24.586 22.562 25.226 1.00 0.00 H new ATOM 0 HA ASN A 4 22.095 24.140 25.097 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.364 24.031 27.114 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.921 25.014 27.263 1.00 0.00 H new ATOM 0 HD21 ASN A 4 22.792 21.421 28.842 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.186 22.488 28.648 1.00 0.00 H new ATOM 57 N LEU A 5 23.665 25.452 23.325 1.00 0.00 N ATOM 58 CA LEU A 5 24.371 26.460 22.516 1.00 0.00 C ATOM 59 C LEU A 5 24.167 27.902 23.015 1.00 0.00 C ATOM 60 O LEU A 5 25.155 28.603 23.231 1.00 0.00 O ATOM 61 CB LEU A 5 24.003 26.250 21.030 1.00 0.00 C ATOM 62 CG LEU A 5 24.676 27.142 19.961 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.057 28.536 19.840 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.189 27.283 20.148 1.00 0.00 C ATOM 0 H LEU A 5 23.090 24.821 22.766 1.00 0.00 H new ATOM 0 HA LEU A 5 25.445 26.313 22.627 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.223 25.212 20.779 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.925 26.379 20.936 1.00 0.00 H new ATOM 0 HG LEU A 5 24.488 26.603 19.032 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.582 29.102 19.071 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.005 28.445 19.569 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.142 29.056 20.794 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.595 27.922 19.363 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.395 27.728 21.121 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.656 26.299 20.093 1.00 0.00 H new ATOM 76 N ARG A 6 22.936 28.357 23.272 1.00 0.00 N ATOM 77 CA ARG A 6 22.675 29.744 23.705 1.00 0.00 C ATOM 78 C ARG A 6 23.147 30.041 25.143 1.00 0.00 C ATOM 79 O ARG A 6 23.648 31.140 25.389 1.00 0.00 O ATOM 80 CB ARG A 6 21.192 30.062 23.456 1.00 0.00 C ATOM 81 CG ARG A 6 20.867 31.560 23.565 1.00 0.00 C ATOM 82 CD ARG A 6 19.411 31.884 23.201 1.00 0.00 C ATOM 83 NE ARG A 6 18.473 31.243 24.140 1.00 0.00 N ATOM 84 CZ ARG A 6 17.552 31.817 24.893 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.224 33.071 24.839 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.909 31.110 25.765 1.00 0.00 N ATOM 0 H ARG A 6 22.096 27.784 23.188 1.00 0.00 H new ATOM 0 HA ARG A 6 23.281 30.423 23.105 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.913 29.708 22.464 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.584 29.512 24.174 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.065 31.896 24.583 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.533 32.120 22.909 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.262 32.964 23.213 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.203 31.545 22.186 1.00 0.00 H new ATOM 0 HE ARG A 6 18.544 30.228 24.218 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.690 33.692 24.178 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.500 33.436 25.458 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.115 30.116 25.868 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.196 31.546 26.350 1.00 0.00 H new ATOM 100 N ARG A 7 23.091 29.078 26.077 1.00 0.00 N ATOM 101 CA ARG A 7 23.727 29.217 27.418 1.00 0.00 C ATOM 102 C ARG A 7 25.259 29.184 27.354 1.00 0.00 C ATOM 103 O ARG A 7 25.932 29.918 28.078 1.00 0.00 O ATOM 104 CB ARG A 7 23.238 28.140 28.404 1.00 0.00 C ATOM 105 CG ARG A 7 21.789 28.367 28.853 1.00 0.00 C ATOM 106 CD ARG A 7 21.444 27.519 30.084 1.00 0.00 C ATOM 107 NE ARG A 7 20.060 27.778 30.507 1.00 0.00 N ATOM 108 CZ ARG A 7 19.485 27.502 31.660 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.110 26.992 32.675 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 18.223 27.743 31.830 1.00 0.00 N ATOM 0 H ARG A 7 22.613 28.188 25.937 1.00 0.00 H new ATOM 0 HA ARG A 7 23.420 30.198 27.781 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.320 27.159 27.935 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.888 28.131 29.279 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.639 29.422 29.083 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.111 28.119 28.037 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.569 26.461 29.853 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.130 27.751 30.898 1.00 0.00 H new ATOM 0 HE ARG A 7 19.465 28.233 29.815 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.106 26.781 32.607 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.606 26.802 33.541 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.674 28.147 31.071 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.779 27.529 32.723 1.00 0.00 H new ATOM 124 N CYS A 8 25.812 28.364 26.470 1.00 0.00 N ATOM 125 CA CYS A 8 27.241 28.256 26.179 1.00 0.00 C ATOM 126 C CYS A 8 27.796 29.531 25.534 1.00 0.00 C ATOM 127 O CYS A 8 28.839 30.014 25.964 1.00 0.00 O ATOM 128 CB CYS A 8 27.391 27.028 25.281 1.00 0.00 C ATOM 129 SG CYS A 8 29.008 26.650 24.579 1.00 0.00 S ATOM 0 H CYS A 8 25.251 27.724 25.908 1.00 0.00 H new ATOM 0 HA CYS A 8 27.825 28.141 27.092 1.00 0.00 H new ATOM 0 HB2 CYS A 8 27.071 26.159 25.856 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.691 27.138 24.453 1.00 0.00 H new ATOM 134 N GLU A 9 27.068 30.156 24.607 1.00 0.00 N ATOM 135 CA GLU A 9 27.439 31.457 24.037 1.00 0.00 C ATOM 136 C GLU A 9 27.679 32.520 25.127 1.00 0.00 C ATOM 137 O GLU A 9 28.665 33.245 25.024 1.00 0.00 O ATOM 138 CB GLU A 9 26.367 31.946 23.041 1.00 0.00 C ATOM 139 CG GLU A 9 26.407 31.258 21.664 1.00 0.00 C ATOM 140 CD GLU A 9 27.338 31.953 20.656 1.00 0.00 C ATOM 141 OE1 GLU A 9 26.992 32.001 19.443 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.416 32.456 21.049 1.00 0.00 O1- ATOM 0 H GLU A 9 26.201 29.775 24.228 1.00 0.00 H new ATOM 0 HA GLU A 9 28.379 31.314 23.503 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.383 31.789 23.482 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.485 33.020 22.899 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.730 30.225 21.792 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.398 31.227 21.253 1.00 0.00 H new ATOM 149 N LEU A 10 26.866 32.584 26.197 1.00 0.00 N ATOM 150 CA LEU A 10 27.072 33.536 27.306 1.00 0.00 C ATOM 151 C LEU A 10 28.049 33.035 28.388 1.00 0.00 C ATOM 152 O LEU A 10 28.747 33.839 29.011 1.00 0.00 O ATOM 153 CB LEU A 10 25.728 34.076 27.854 1.00 0.00 C ATOM 154 CG LEU A 10 24.747 33.125 28.574 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.183 32.712 29.983 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.403 33.833 28.759 1.00 0.00 C ATOM 0 H LEU A 10 26.052 31.981 26.318 1.00 0.00 H new ATOM 0 HA LEU A 10 27.590 34.397 26.884 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.962 34.884 28.547 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.192 34.520 27.015 1.00 0.00 H new ATOM 0 HG LEU A 10 24.701 32.237 27.943 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.436 32.045 30.414 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.143 32.197 29.931 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.281 33.599 30.608 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.707 33.165 29.267 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.545 34.733 29.358 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.998 34.106 27.784 1.00 0.00 H new ATOM 168 N SER A 11 28.169 31.719 28.581 1.00 0.00 N ATOM 169 CA SER A 11 29.063 31.127 29.590 1.00 0.00 C ATOM 170 C SER A 11 30.519 31.145 29.120 1.00 0.00 C ATOM 171 O SER A 11 31.417 31.463 29.901 1.00 0.00 O ATOM 172 CB SER A 11 28.623 29.708 29.969 1.00 0.00 C ATOM 173 OG SER A 11 27.300 29.742 30.480 1.00 0.00 O ATOM 0 H SER A 11 27.648 31.028 28.041 1.00 0.00 H new ATOM 0 HA SER A 11 28.994 31.743 30.487 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.670 29.056 29.097 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.301 29.293 30.714 1.00 0.00 H new ATOM 0 HG SER A 11 26.664 29.808 29.737 1.00 0.00 H new ATOM 179 N CYS A 12 30.761 30.918 27.825 1.00 0.00 N ATOM 180 CA CYS A 12 32.069 31.140 27.206 1.00 0.00 C ATOM 181 C CYS A 12 32.397 32.641 27.149 1.00 0.00 C ATOM 182 O CYS A 12 33.537 33.028 27.421 1.00 0.00 O ATOM 183 CB CYS A 12 32.099 30.520 25.803 1.00 0.00 C ATOM 184 SG CYS A 12 31.807 28.734 25.730 1.00 0.00 S ATOM 0 H CYS A 12 30.053 30.574 27.176 1.00 0.00 H new ATOM 0 HA CYS A 12 32.831 30.655 27.816 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.349 31.018 25.189 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.069 30.730 25.353 1.00 0.00 H new ATOM 189 N ARG A 13 31.389 33.501 26.907 1.00 0.00 N ATOM 190 CA ARG A 13 31.573 34.970 26.865 1.00 0.00 C ATOM 191 C ARG A 13 32.037 35.523 28.211 1.00 0.00 C ATOM 192 O ARG A 13 32.767 36.513 28.226 1.00 0.00 O ATOM 193 CB ARG A 13 30.281 35.668 26.399 1.00 0.00 C ATOM 194 CG ARG A 13 30.388 37.196 26.209 1.00 0.00 C ATOM 195 CD ARG A 13 29.010 37.841 25.995 1.00 0.00 C ATOM 196 NE ARG A 13 28.201 37.784 27.228 1.00 0.00 N ATOM 197 CZ ARG A 13 26.912 38.018 27.362 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.154 38.414 26.383 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.364 37.833 28.525 1.00 0.00 N ATOM 0 H ARG A 13 30.429 33.202 26.736 1.00 0.00 H new ATOM 0 HA ARG A 13 32.360 35.181 26.140 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.967 35.222 25.455 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.495 35.463 27.125 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.865 37.639 27.083 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.028 37.412 25.353 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.135 38.879 25.685 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.486 37.328 25.188 1.00 0.00 H new ATOM 0 HE ARG A 13 28.701 37.533 28.081 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.553 38.558 25.455 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.160 38.581 26.543 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.930 37.513 29.311 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.367 38.008 28.653 1.00 0.00 H new ATOM 213 N SER A 14 31.716 34.855 29.324 1.00 0.00 N ATOM 214 CA SER A 14 32.226 35.250 30.643 1.00 0.00 C ATOM 215 C SER A 14 33.765 35.254 30.696 1.00 0.00 C ATOM 216 O SER A 14 34.361 36.168 31.261 1.00 0.00 O ATOM 217 CB SER A 14 31.633 34.379 31.761 1.00 0.00 C ATOM 218 OG SER A 14 32.283 33.123 31.870 1.00 0.00 O ATOM 0 H SER A 14 31.105 34.038 29.339 1.00 0.00 H new ATOM 0 HA SER A 14 31.898 36.276 30.811 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.710 34.909 32.710 1.00 0.00 H new ATOM 0 HB3 SER A 14 30.572 34.220 31.570 1.00 0.00 H new ATOM 0 HG SER A 14 31.978 32.533 31.149 1.00 0.00 H new ATOM 224 N LEU A 15 34.413 34.306 30.006 1.00 0.00 N ATOM 225 CA LEU A 15 35.871 34.220 29.816 1.00 0.00 C ATOM 226 C LEU A 15 36.376 34.999 28.573 1.00 0.00 C ATOM 227 O LEU A 15 37.583 35.179 28.397 1.00 0.00 O ATOM 228 CB LEU A 15 36.253 32.728 29.704 1.00 0.00 C ATOM 229 CG LEU A 15 35.759 31.796 30.832 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.208 30.363 30.537 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.303 32.185 32.207 1.00 0.00 C ATOM 0 H LEU A 15 33.916 33.544 29.544 1.00 0.00 H new ATOM 0 HA LEU A 15 36.352 34.688 30.675 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.868 32.349 28.757 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.340 32.658 29.657 1.00 0.00 H new ATOM 0 HG LEU A 15 34.673 31.884 30.859 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.861 29.702 31.331 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.787 30.038 29.585 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.296 30.326 30.484 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.921 31.494 32.958 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.392 32.141 32.193 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.984 33.198 32.451 1.00 0.00 H new ATOM 243 N GLY A 16 35.457 35.439 27.706 1.00 0.00 N ATOM 244 CA GLY A 16 35.678 36.121 26.421 1.00 0.00 C ATOM 245 C GLY A 16 35.672 35.208 25.190 1.00 0.00 C ATOM 246 O GLY A 16 35.634 35.699 24.063 1.00 0.00 O ATOM 0 H GLY A 16 34.462 35.319 27.897 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.907 36.881 26.294 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.635 36.641 26.463 1.00 0.00 H new ATOM 250 N LEU A 17 35.680 33.890 25.388 1.00 0.00 N ATOM 251 CA LEU A 17 35.621 32.878 24.337 1.00 0.00 C ATOM 252 C LEU A 17 34.242 32.839 23.661 1.00 0.00 C ATOM 253 O LEU A 17 33.223 33.188 24.259 1.00 0.00 O ATOM 254 CB LEU A 17 35.998 31.507 24.937 1.00 0.00 C ATOM 255 CG LEU A 17 37.511 31.324 25.170 1.00 0.00 C ATOM 256 CD1 LEU A 17 38.074 32.102 26.361 1.00 0.00 C ATOM 257 CD2 LEU A 17 37.850 29.854 25.418 1.00 0.00 C ATOM 0 H LEU A 17 35.730 33.484 26.322 1.00 0.00 H new ATOM 0 HA LEU A 17 36.337 33.136 23.556 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.476 31.380 25.885 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.645 30.720 24.271 1.00 0.00 H new ATOM 0 HG LEU A 17 37.964 31.711 24.257 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.144 31.912 26.447 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.906 33.168 26.211 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.574 31.781 27.275 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.923 29.750 25.580 1.00 0.00 H new ATOM 0 HD22 LEU A 17 37.314 29.501 26.299 1.00 0.00 H new ATOM 0 HD23 LEU A 17 37.555 29.261 24.552 1.00 0.00 H new ATOM 269 N LEU A 18 34.195 32.376 22.415 1.00 0.00 N ATOM 270 CA LEU A 18 32.968 32.089 21.673 1.00 0.00 C ATOM 271 C LEU A 18 32.451 30.689 22.033 1.00 0.00 C ATOM 272 O LEU A 18 33.245 29.764 22.221 1.00 0.00 O ATOM 273 CB LEU A 18 33.204 32.215 20.155 1.00 0.00 C ATOM 274 CG LEU A 18 33.510 33.645 19.662 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.971 34.062 19.852 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.218 33.743 18.165 1.00 0.00 C ATOM 0 H LEU A 18 35.038 32.183 21.874 1.00 0.00 H new ATOM 0 HA LEU A 18 32.211 32.821 21.954 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.033 31.565 19.876 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.321 31.847 19.633 1.00 0.00 H new ATOM 0 HG LEU A 18 32.880 34.303 20.260 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.110 35.078 19.483 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.226 34.023 20.911 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.618 33.383 19.298 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.434 34.753 17.817 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.843 33.032 17.625 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.168 33.514 17.983 1.00 0.00 H new ATOM 288 N GLY A 19 31.129 30.525 22.112 1.00 0.00 N ATOM 289 CA GLY A 19 30.484 29.224 22.331 1.00 0.00 C ATOM 290 C GLY A 19 30.181 28.511 21.012 1.00 0.00 C ATOM 291 O GLY A 19 29.586 29.116 20.118 1.00 0.00 O ATOM 0 H GLY A 19 30.468 31.297 22.025 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.131 28.596 22.943 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.558 29.367 22.888 1.00 0.00 H new ATOM 295 N LYS A 20 30.573 27.236 20.880 1.00 0.00 N ATOM 296 CA LYS A 20 30.414 26.427 19.650 1.00 0.00 C ATOM 297 C LYS A 20 29.903 25.013 19.930 1.00 0.00 C ATOM 298 O LYS A 20 30.515 24.254 20.679 1.00 0.00 O ATOM 299 CB LYS A 20 31.742 26.367 18.867 1.00 0.00 C ATOM 300 CG LYS A 20 32.203 27.710 18.278 1.00 0.00 C ATOM 301 CD LYS A 20 31.213 28.274 17.255 1.00 0.00 C ATOM 302 CE LYS A 20 31.719 29.590 16.673 1.00 0.00 C ATOM 303 NZ LYS A 20 30.625 30.290 15.974 1.00 0.00 N1+ ATOM 0 H LYS A 20 31.020 26.721 21.639 1.00 0.00 H new ATOM 0 HA LYS A 20 29.656 26.925 19.045 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.521 25.990 19.529 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.637 25.647 18.055 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.336 28.430 19.085 1.00 0.00 H new ATOM 0 HG3 LYS A 20 33.176 27.580 17.804 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.062 27.552 16.453 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.244 28.431 17.729 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.114 30.221 17.469 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.539 29.399 15.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.980 31.185 15.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.267 29.692 15.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.855 30.488 16.645 1.00 0.00 H new ATOM 317 N CYS A 21 28.777 24.655 19.310 1.00 0.00 N ATOM 318 CA CYS A 21 28.152 23.336 19.424 1.00 0.00 C ATOM 319 C CYS A 21 28.742 22.352 18.405 1.00 0.00 C ATOM 320 O CYS A 21 28.786 22.639 17.204 1.00 0.00 O ATOM 321 CB CYS A 21 26.638 23.472 19.242 1.00 0.00 C ATOM 322 SG CYS A 21 25.723 21.911 19.263 1.00 0.00 S ATOM 0 H CYS A 21 28.262 25.290 18.700 1.00 0.00 H new ATOM 0 HA CYS A 21 28.357 22.934 20.416 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.248 24.115 20.031 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.445 23.977 18.295 1.00 0.00 H new ATOM 327 N ILE A 22 29.184 21.184 18.870 1.00 0.00 N ATOM 328 CA ILE A 22 29.787 20.139 18.019 1.00 0.00 C ATOM 329 C ILE A 22 28.766 19.033 17.677 1.00 0.00 C ATOM 330 O ILE A 22 28.851 18.412 16.611 1.00 0.00 O ATOM 331 CB ILE A 22 31.101 19.658 18.676 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.082 20.856 18.753 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.720 18.478 17.911 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.470 20.529 19.310 1.00 0.00 C ATOM 0 H ILE A 22 29.137 20.927 19.856 1.00 0.00 H new ATOM 0 HA ILE A 22 30.062 20.539 17.043 1.00 0.00 H new ATOM 0 HB ILE A 22 30.887 19.294 19.681 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.199 21.274 17.753 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.634 21.633 19.372 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.642 18.169 18.403 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.018 17.644 17.898 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.940 18.783 16.888 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.079 21.433 19.322 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.373 20.143 20.325 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.947 19.778 18.680 1.00 0.00 H new ATOM 346 N GLY A 23 27.744 18.861 18.520 1.00 0.00 N ATOM 347 CA GLY A 23 26.567 18.023 18.278 1.00 0.00 C ATOM 348 C GLY A 23 25.849 17.674 19.578 1.00 0.00 C ATOM 349 O GLY A 23 24.770 18.190 19.858 1.00 0.00 O ATOM 0 H GLY A 23 27.713 19.322 19.429 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.880 18.544 17.611 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.870 17.107 17.772 1.00 0.00 H new ATOM 353 N GLU A 24 26.497 16.869 20.416 1.00 0.00 N ATOM 354 CA GLU A 24 26.003 16.499 21.750 1.00 0.00 C ATOM 355 C GLU A 24 26.289 17.571 22.811 1.00 0.00 C ATOM 356 O GLU A 24 25.592 17.661 23.821 1.00 0.00 O ATOM 357 CB GLU A 24 26.666 15.184 22.197 1.00 0.00 C ATOM 358 CG GLU A 24 26.392 13.975 21.292 1.00 0.00 C ATOM 359 CD GLU A 24 24.904 13.623 21.218 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.247 13.978 20.209 1.00 0.00 O ATOM 361 OE2 GLU A 24 24.390 12.971 22.163 1.00 0.00 O1- ATOM 0 H GLU A 24 27.396 16.445 20.188 1.00 0.00 H new ATOM 0 HA GLU A 24 24.922 16.391 21.666 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.743 15.339 22.253 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.325 14.948 23.205 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.763 14.185 20.289 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.948 13.114 21.663 1.00 0.00 H new ATOM 368 N GLU A 25 27.325 18.384 22.606 1.00 0.00 N ATOM 369 CA GLU A 25 27.871 19.311 23.596 1.00 0.00 C ATOM 370 C GLU A 25 28.386 20.615 22.962 1.00 0.00 C ATOM 371 O GLU A 25 28.495 20.736 21.738 1.00 0.00 O ATOM 372 CB GLU A 25 28.967 18.574 24.400 1.00 0.00 C ATOM 373 CG GLU A 25 28.680 18.557 25.908 1.00 0.00 C ATOM 374 CD GLU A 25 29.224 19.805 26.597 1.00 0.00 C ATOM 375 OE1 GLU A 25 30.420 19.804 26.964 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.443 20.780 26.764 1.00 0.00 O1- ATOM 0 H GLU A 25 27.823 18.416 21.717 1.00 0.00 H new ATOM 0 HA GLU A 25 27.075 19.624 24.272 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.051 17.549 24.038 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.929 19.055 24.222 1.00 0.00 H new ATOM 0 HG2 GLU A 25 27.605 18.489 26.074 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.128 17.669 26.354 1.00 0.00 H new ATOM 383 N CYS A 26 28.714 21.603 23.802 1.00 0.00 N ATOM 384 CA CYS A 26 29.182 22.920 23.367 1.00 0.00 C ATOM 385 C CYS A 26 30.486 23.328 24.065 1.00 0.00 C ATOM 386 O CYS A 26 30.555 23.387 25.293 1.00 0.00 O ATOM 387 CB CYS A 26 28.055 23.941 23.549 1.00 0.00 C ATOM 388 SG CYS A 26 28.433 25.604 22.933 1.00 0.00 S ATOM 0 H CYS A 26 28.661 21.507 24.816 1.00 0.00 H new ATOM 0 HA CYS A 26 29.432 22.880 22.307 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.164 23.573 23.040 1.00 0.00 H new ATOM 0 HB3 CYS A 26 27.811 24.008 24.609 1.00 0.00 H new ATOM 393 N LYS A 27 31.531 23.587 23.274 1.00 0.00 N ATOM 394 CA LYS A 27 32.875 23.990 23.717 1.00 0.00 C ATOM 395 C LYS A 27 33.042 25.515 23.684 1.00 0.00 C ATOM 396 O LYS A 27 32.258 26.222 23.052 1.00 0.00 O ATOM 397 CB LYS A 27 33.941 23.317 22.829 1.00 0.00 C ATOM 398 CG LYS A 27 33.855 21.787 22.668 1.00 0.00 C ATOM 399 CD LYS A 27 34.068 20.950 23.939 1.00 0.00 C ATOM 400 CE LYS A 27 32.806 20.810 24.797 1.00 0.00 C ATOM 401 NZ LYS A 27 32.979 19.779 25.845 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.463 23.519 22.259 1.00 0.00 H new ATOM 0 HA LYS A 27 33.005 23.664 24.749 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.887 23.765 21.837 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.923 23.560 23.236 1.00 0.00 H new ATOM 0 HG2 LYS A 27 32.875 21.542 22.258 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.595 21.480 21.929 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.418 19.957 23.656 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.856 21.407 24.538 1.00 0.00 H new ATOM 0 HE2 LYS A 27 32.572 21.768 25.261 1.00 0.00 H new ATOM 0 HE3 LYS A 27 31.960 20.548 24.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 32.077 19.635 26.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 33.279 18.885 25.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 33.703 20.091 26.523 1.00 0.00 H new ATOM 415 N CYS A 28 34.101 26.007 24.320 1.00 0.00 N ATOM 416 CA CYS A 28 34.554 27.395 24.246 1.00 0.00 C ATOM 417 C CYS A 28 35.842 27.488 23.422 1.00 0.00 C ATOM 418 O CYS A 28 36.779 26.713 23.645 1.00 0.00 O ATOM 419 CB CYS A 28 34.765 27.957 25.655 1.00 0.00 C ATOM 420 SG CYS A 28 33.340 27.885 26.767 1.00 0.00 S ATOM 0 H CYS A 28 34.689 25.431 24.923 1.00 0.00 H new ATOM 0 HA CYS A 28 33.788 27.992 23.751 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.589 27.416 26.119 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.077 28.998 25.565 1.00 0.00 H new ATOM 425 N VAL A 29 35.924 28.464 22.518 1.00 0.00 N ATOM 426 CA VAL A 29 37.068 28.676 21.605 1.00 0.00 C ATOM 427 C VAL A 29 37.430 30.168 21.462 1.00 0.00 C ATOM 428 O VAL A 29 36.565 31.020 21.667 1.00 0.00 O ATOM 429 CB VAL A 29 36.802 28.052 20.218 1.00 0.00 C ATOM 430 CG1 VAL A 29 37.037 26.539 20.226 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.383 28.319 19.703 1.00 0.00 C ATOM 0 H VAL A 29 35.182 29.152 22.390 1.00 0.00 H new ATOM 0 HA VAL A 29 37.923 28.171 22.054 1.00 0.00 H new ATOM 0 HB VAL A 29 37.511 28.537 19.547 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.840 26.135 19.233 1.00 0.00 H new ATOM 0 HG12 VAL A 29 38.071 26.333 20.503 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.368 26.071 20.948 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.258 27.855 18.725 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.658 27.898 20.400 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.223 29.394 19.618 1.00 0.00 H new ATOM 441 N PRO A 30 38.694 30.507 21.147 1.00 0.00 N ATOM 442 CA PRO A 30 39.152 31.892 20.994 1.00 0.00 C ATOM 443 C PRO A 30 38.661 32.532 19.678 1.00 0.00 C ATOM 444 O PRO A 30 37.951 31.905 18.881 1.00 0.00 O ATOM 445 CB PRO A 30 40.684 31.796 21.070 1.00 0.00 C ATOM 446 CG PRO A 30 40.977 30.436 20.453 1.00 0.00 C ATOM 447 CD PRO A 30 39.800 29.582 20.919 1.00 0.00 C ATOM 0 HA PRO A 30 38.747 32.546 21.766 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.166 32.602 20.516 1.00 0.00 H new ATOM 0 HB3 PRO A 30 41.041 31.857 22.098 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.030 30.490 19.366 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.929 30.033 20.799 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.537 28.838 20.167 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.049 29.040 21.831 1.00 0.00 H new