USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 222 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= -0.0614 X(o=-0.061,f=-0.061) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 95:sc= 0.0121 USER MOD Single : A 20 LYS NZ :NH3+ -136:sc= 0.896 (180deg=0.105) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0947 X(o=-0.095,f=-0.095) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 16.046 25.774 18.429 1.00 0.00 N ATOM 34 CA CYS A 3 17.218 26.262 19.168 1.00 0.00 C ATOM 35 C CYS A 3 17.621 27.691 18.750 1.00 0.00 C ATOM 36 O CYS A 3 17.250 28.154 17.668 1.00 0.00 O ATOM 37 CB CYS A 3 18.368 25.262 18.990 1.00 0.00 C ATOM 38 SG CYS A 3 19.065 25.162 17.323 1.00 0.00 S ATOM 0 HA CYS A 3 16.965 26.330 20.226 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.166 25.527 19.683 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.013 24.272 19.276 1.00 0.00 H new ATOM 43 N ASN A 4 18.404 28.395 19.578 1.00 0.00 N ATOM 44 CA ASN A 4 18.820 29.783 19.343 1.00 0.00 C ATOM 45 C ASN A 4 20.303 29.916 19.703 1.00 0.00 C ATOM 46 O ASN A 4 20.640 30.391 20.781 1.00 0.00 O ATOM 47 CB ASN A 4 17.917 30.735 20.155 1.00 0.00 C ATOM 48 CG ASN A 4 16.455 30.618 19.784 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.681 29.939 20.452 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.048 31.225 18.695 1.00 0.00 N ATOM 0 H ASN A 4 18.773 28.008 20.447 1.00 0.00 H new ATOM 0 HA ASN A 4 18.707 30.058 18.294 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.035 30.522 21.217 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.246 31.762 19.997 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.078 31.136 18.394 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.702 31.786 18.149 1.00 0.00 H new ATOM 57 N LEU A 5 21.186 29.430 18.826 1.00 0.00 N ATOM 58 CA LEU A 5 22.623 29.229 19.060 1.00 0.00 C ATOM 59 C LEU A 5 23.310 30.425 19.740 1.00 0.00 C ATOM 60 O LEU A 5 23.971 30.246 20.761 1.00 0.00 O ATOM 61 CB LEU A 5 23.271 28.915 17.695 1.00 0.00 C ATOM 62 CG LEU A 5 24.521 28.021 17.700 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.179 28.104 16.326 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.589 28.395 18.721 1.00 0.00 C ATOM 0 H LEU A 5 20.906 29.151 17.886 1.00 0.00 H new ATOM 0 HA LEU A 5 22.752 28.403 19.759 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.519 28.440 17.065 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.534 29.860 17.220 1.00 0.00 H new ATOM 0 HG LEU A 5 24.161 27.026 17.964 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.069 27.475 16.310 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.478 27.760 15.566 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.461 29.137 16.119 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.427 27.703 18.641 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.937 29.410 18.528 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.168 28.341 19.725 1.00 0.00 H new ATOM 76 N ARG A 6 23.116 31.646 19.231 1.00 0.00 N ATOM 77 CA ARG A 6 23.694 32.861 19.830 1.00 0.00 C ATOM 78 C ARG A 6 23.083 33.231 21.181 1.00 0.00 C ATOM 79 O ARG A 6 23.838 33.561 22.097 1.00 0.00 O ATOM 80 CB ARG A 6 23.629 34.029 18.830 1.00 0.00 C ATOM 81 CG ARG A 6 24.774 34.009 17.802 1.00 0.00 C ATOM 82 CD ARG A 6 26.194 33.962 18.390 1.00 0.00 C ATOM 83 NE ARG A 6 26.354 34.826 19.577 1.00 0.00 N ATOM 84 CZ ARG A 6 27.238 34.673 20.541 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.169 33.770 20.511 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.196 35.413 21.602 1.00 0.00 N ATOM 0 H ARG A 6 22.557 31.823 18.396 1.00 0.00 H new ATOM 0 HA ARG A 6 24.739 32.640 20.046 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.675 33.996 18.303 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.658 34.971 19.378 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.640 33.144 17.153 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.690 34.895 17.173 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.436 32.934 18.660 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.909 34.268 17.626 1.00 0.00 H new ATOM 0 HE ARG A 6 25.717 35.619 19.658 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.240 33.137 19.714 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.830 33.693 21.284 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.472 36.125 21.699 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.887 35.284 22.341 1.00 0.00 H new ATOM 100 N ARG A 7 21.764 33.130 21.377 1.00 0.00 N ATOM 101 CA ARG A 7 21.155 33.334 22.712 1.00 0.00 C ATOM 102 C ARG A 7 21.593 32.253 23.712 1.00 0.00 C ATOM 103 O ARG A 7 21.800 32.548 24.887 1.00 0.00 O ATOM 104 CB ARG A 7 19.624 33.412 22.572 1.00 0.00 C ATOM 105 CG ARG A 7 18.875 33.851 23.846 1.00 0.00 C ATOM 106 CD ARG A 7 19.333 35.189 24.455 1.00 0.00 C ATOM 107 NE ARG A 7 19.289 36.289 23.475 1.00 0.00 N ATOM 108 CZ ARG A 7 19.677 37.538 23.636 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.093 38.033 24.765 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.648 38.355 22.628 1.00 0.00 N ATOM 0 H ARG A 7 21.095 32.910 20.639 1.00 0.00 H new ATOM 0 HA ARG A 7 21.512 34.280 23.120 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.383 34.108 21.769 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.252 32.434 22.269 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.812 33.921 23.616 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.987 33.071 24.599 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.697 35.436 25.305 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.349 35.084 24.836 1.00 0.00 H new ATOM 0 HE ARG A 7 18.911 36.054 22.557 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.133 37.443 25.596 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.379 39.011 24.819 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.326 38.029 21.717 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.947 39.323 22.747 1.00 0.00 H new ATOM 124 N CYS A 8 21.796 31.028 23.237 1.00 0.00 N ATOM 125 CA CYS A 8 22.281 29.865 23.953 1.00 0.00 C ATOM 126 C CYS A 8 23.769 29.958 24.344 1.00 0.00 C ATOM 127 O CYS A 8 24.142 29.578 25.451 1.00 0.00 O ATOM 128 CB CYS A 8 22.029 28.693 23.006 1.00 0.00 C ATOM 129 SG CYS A 8 20.360 28.024 23.037 1.00 0.00 S ATOM 0 H CYS A 8 21.608 30.811 22.258 1.00 0.00 H new ATOM 0 HA CYS A 8 21.764 29.759 24.907 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.255 29.014 21.989 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.728 27.893 23.251 1.00 0.00 H new ATOM 134 N GLU A 9 24.626 30.517 23.486 1.00 0.00 N ATOM 135 CA GLU A 9 26.026 30.828 23.820 1.00 0.00 C ATOM 136 C GLU A 9 26.145 31.745 25.051 1.00 0.00 C ATOM 137 O GLU A 9 27.051 31.551 25.866 1.00 0.00 O ATOM 138 CB GLU A 9 26.712 31.460 22.594 1.00 0.00 C ATOM 139 CG GLU A 9 27.267 30.416 21.608 1.00 0.00 C ATOM 140 CD GLU A 9 28.764 30.188 21.806 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.530 30.196 20.808 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.189 30.011 22.968 1.00 0.00 O1- ATOM 0 H GLU A 9 24.370 30.770 22.532 1.00 0.00 H new ATOM 0 HA GLU A 9 26.528 29.896 24.082 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.998 32.098 22.074 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.526 32.102 22.931 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.735 29.474 21.739 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.082 30.747 20.586 1.00 0.00 H new ATOM 149 N LEU A 10 25.198 32.676 25.249 1.00 0.00 N ATOM 150 CA LEU A 10 25.109 33.506 26.456 1.00 0.00 C ATOM 151 C LEU A 10 24.646 32.722 27.695 1.00 0.00 C ATOM 152 O LEU A 10 25.050 33.067 28.807 1.00 0.00 O ATOM 153 CB LEU A 10 24.178 34.712 26.218 1.00 0.00 C ATOM 154 CG LEU A 10 24.574 35.643 25.058 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.516 36.735 24.905 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.932 36.306 25.289 1.00 0.00 C ATOM 0 H LEU A 10 24.466 32.874 24.567 1.00 0.00 H new ATOM 0 HA LEU A 10 26.120 33.857 26.661 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.171 34.339 26.032 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.136 35.301 27.134 1.00 0.00 H new ATOM 0 HG LEU A 10 24.643 35.034 24.157 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.792 37.397 24.084 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.549 36.278 24.693 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.450 37.310 25.829 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.169 36.953 24.445 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.896 36.899 26.203 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.700 35.538 25.385 1.00 0.00 H new ATOM 168 N SER A 11 23.845 31.660 27.532 1.00 0.00 N ATOM 169 CA SER A 11 23.485 30.740 28.627 1.00 0.00 C ATOM 170 C SER A 11 24.717 29.976 29.123 1.00 0.00 C ATOM 171 O SER A 11 24.929 29.826 30.327 1.00 0.00 O ATOM 172 CB SER A 11 22.445 29.692 28.197 1.00 0.00 C ATOM 173 OG SER A 11 21.342 30.257 27.517 1.00 0.00 O ATOM 0 H SER A 11 23.426 31.412 26.636 1.00 0.00 H new ATOM 0 HA SER A 11 23.066 31.367 29.414 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.924 28.956 27.552 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.088 29.159 29.078 1.00 0.00 H new ATOM 0 HG SER A 11 20.714 29.548 27.266 1.00 0.00 H new ATOM 179 N CYS A 12 25.550 29.504 28.194 1.00 0.00 N ATOM 180 CA CYS A 12 26.770 28.765 28.515 1.00 0.00 C ATOM 181 C CYS A 12 27.872 29.673 29.093 1.00 0.00 C ATOM 182 O CYS A 12 28.577 29.262 30.020 1.00 0.00 O ATOM 183 CB CYS A 12 27.230 28.025 27.258 1.00 0.00 C ATOM 184 SG CYS A 12 25.986 26.930 26.516 1.00 0.00 S ATOM 0 H CYS A 12 25.396 29.625 27.193 1.00 0.00 H new ATOM 0 HA CYS A 12 26.555 28.043 29.303 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.536 28.760 26.513 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.112 27.434 27.504 1.00 0.00 H new ATOM 189 N ARG A 13 27.975 30.928 28.626 1.00 0.00 N ATOM 190 CA ARG A 13 28.894 31.956 29.156 1.00 0.00 C ATOM 191 C ARG A 13 28.709 32.203 30.665 1.00 0.00 C ATOM 192 O ARG A 13 29.699 32.434 31.359 1.00 0.00 O ATOM 193 CB ARG A 13 28.718 33.240 28.314 1.00 0.00 C ATOM 194 CG ARG A 13 29.647 34.393 28.735 1.00 0.00 C ATOM 195 CD ARG A 13 29.332 35.709 28.010 1.00 0.00 C ATOM 196 NE ARG A 13 29.884 35.750 26.645 1.00 0.00 N ATOM 197 CZ ARG A 13 29.700 36.700 25.748 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.874 37.684 25.923 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.355 36.668 24.629 1.00 0.00 N ATOM 0 H ARG A 13 27.408 31.267 27.849 1.00 0.00 H new ATOM 0 HA ARG A 13 29.921 31.602 29.065 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.901 33.003 27.266 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.683 33.574 28.390 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.562 34.547 29.811 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.681 34.112 28.534 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.251 35.845 27.965 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.735 36.542 28.586 1.00 0.00 H new ATOM 0 HE ARG A 13 30.469 34.963 26.364 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.332 37.747 26.784 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.767 38.395 25.199 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.011 35.909 24.444 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.214 37.402 23.934 1.00 0.00 H new ATOM 213 N SER A 14 27.495 32.038 31.203 1.00 0.00 N ATOM 214 CA SER A 14 27.201 32.159 32.643 1.00 0.00 C ATOM 215 C SER A 14 28.028 31.178 33.488 1.00 0.00 C ATOM 216 O SER A 14 28.508 31.517 34.573 1.00 0.00 O ATOM 217 CB SER A 14 25.710 31.889 32.905 1.00 0.00 C ATOM 218 OG SER A 14 24.890 32.581 31.979 1.00 0.00 O ATOM 0 H SER A 14 26.672 31.813 30.644 1.00 0.00 H new ATOM 0 HA SER A 14 27.464 33.176 32.934 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.515 30.819 32.838 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.456 32.196 33.919 1.00 0.00 H new ATOM 0 HG SER A 14 24.665 31.986 31.233 1.00 0.00 H new ATOM 224 N LEU A 15 28.229 29.967 32.954 1.00 0.00 N ATOM 225 CA LEU A 15 29.000 28.877 33.559 1.00 0.00 C ATOM 226 C LEU A 15 30.490 28.887 33.154 1.00 0.00 C ATOM 227 O LEU A 15 31.314 28.246 33.814 1.00 0.00 O ATOM 228 CB LEU A 15 28.344 27.538 33.155 1.00 0.00 C ATOM 229 CG LEU A 15 26.830 27.402 33.418 1.00 0.00 C ATOM 230 CD1 LEU A 15 26.386 25.977 33.089 1.00 0.00 C ATOM 231 CD2 LEU A 15 26.455 27.697 34.868 1.00 0.00 C ATOM 0 H LEU A 15 27.840 29.710 32.047 1.00 0.00 H new ATOM 0 HA LEU A 15 28.983 29.012 34.641 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.520 27.380 32.091 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.855 26.735 33.686 1.00 0.00 H new ATOM 0 HG LEU A 15 26.329 28.134 32.784 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.316 25.877 33.274 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.595 25.764 32.041 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.930 25.272 33.718 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.378 27.586 34.995 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.972 26.999 35.527 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.747 28.717 35.119 1.00 0.00 H new ATOM 243 N GLY A 16 30.846 29.583 32.069 1.00 0.00 N ATOM 244 CA GLY A 16 32.187 29.592 31.473 1.00 0.00 C ATOM 245 C GLY A 16 32.348 28.579 30.335 1.00 0.00 C ATOM 246 O GLY A 16 33.469 28.157 30.043 1.00 0.00 O ATOM 0 H GLY A 16 30.187 30.176 31.564 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.403 30.591 31.095 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.923 29.379 32.248 1.00 0.00 H new ATOM 250 N LEU A 17 31.239 28.163 29.710 1.00 0.00 N ATOM 251 CA LEU A 17 31.172 27.207 28.597 1.00 0.00 C ATOM 252 C LEU A 17 30.797 27.901 27.270 1.00 0.00 C ATOM 253 O LEU A 17 30.433 29.078 27.263 1.00 0.00 O ATOM 254 CB LEU A 17 30.168 26.080 28.931 1.00 0.00 C ATOM 255 CG LEU A 17 30.298 25.402 30.298 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.262 24.288 30.445 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.678 24.801 30.539 1.00 0.00 C ATOM 0 H LEU A 17 30.316 28.502 29.981 1.00 0.00 H new ATOM 0 HA LEU A 17 32.163 26.772 28.463 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.162 26.492 28.854 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.258 25.311 28.164 1.00 0.00 H new ATOM 0 HG LEU A 17 30.133 26.188 31.035 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.370 23.818 31.422 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.260 24.708 30.353 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.416 23.543 29.665 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.705 24.336 31.524 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.886 24.050 29.777 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.431 25.587 30.488 1.00 0.00 H new ATOM 269 N LEU A 18 30.830 27.163 26.160 1.00 0.00 N ATOM 270 CA LEU A 18 30.357 27.585 24.832 1.00 0.00 C ATOM 271 C LEU A 18 29.091 26.816 24.450 1.00 0.00 C ATOM 272 O LEU A 18 28.981 25.641 24.781 1.00 0.00 O ATOM 273 CB LEU A 18 31.406 27.305 23.743 1.00 0.00 C ATOM 274 CG LEU A 18 32.824 27.839 24.017 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.802 27.280 22.982 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.868 29.362 23.965 1.00 0.00 C ATOM 0 H LEU A 18 31.202 26.213 26.157 1.00 0.00 H new ATOM 0 HA LEU A 18 30.163 28.656 24.893 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.468 26.227 23.595 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.052 27.736 22.806 1.00 0.00 H new ATOM 0 HG LEU A 18 33.109 27.516 25.018 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.803 27.663 23.183 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.811 26.192 23.041 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.490 27.587 21.984 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.884 29.704 24.163 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.557 29.701 22.977 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.194 29.771 24.718 1.00 0.00 H new ATOM 288 N GLY A 19 28.170 27.438 23.718 1.00 0.00 N ATOM 289 CA GLY A 19 26.931 26.802 23.248 1.00 0.00 C ATOM 290 C GLY A 19 26.987 26.330 21.794 1.00 0.00 C ATOM 291 O GLY A 19 27.454 27.064 20.922 1.00 0.00 O ATOM 0 H GLY A 19 28.260 28.412 23.428 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.707 25.948 23.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.108 27.508 23.359 1.00 0.00 H new ATOM 295 N LYS A 20 26.475 25.124 21.508 1.00 0.00 N ATOM 296 CA LYS A 20 26.237 24.579 20.157 1.00 0.00 C ATOM 297 C LYS A 20 24.835 23.948 20.069 1.00 0.00 C ATOM 298 O LYS A 20 24.372 23.365 21.049 1.00 0.00 O ATOM 299 CB LYS A 20 27.327 23.537 19.865 1.00 0.00 C ATOM 300 CG LYS A 20 28.766 24.096 19.870 1.00 0.00 C ATOM 301 CD LYS A 20 29.745 22.928 19.988 1.00 0.00 C ATOM 302 CE LYS A 20 31.213 23.387 19.978 1.00 0.00 C ATOM 303 NZ LYS A 20 32.141 22.237 19.817 1.00 0.00 N1+ ATOM 0 H LYS A 20 26.202 24.471 22.242 1.00 0.00 H new ATOM 0 HA LYS A 20 26.281 25.377 19.416 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.258 22.740 20.606 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.129 23.086 18.893 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.956 24.658 18.955 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.900 24.787 20.702 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.545 22.382 20.910 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.579 22.234 19.164 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.368 24.098 19.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.438 23.911 20.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.935 22.336 20.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.633 21.351 20.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.505 22.218 18.843 1.00 0.00 H new ATOM 317 N CYS A 21 24.135 24.059 18.937 1.00 0.00 N ATOM 318 CA CYS A 21 22.819 23.423 18.743 1.00 0.00 C ATOM 319 C CYS A 21 22.916 21.970 18.223 1.00 0.00 C ATOM 320 O CYS A 21 23.644 21.697 17.265 1.00 0.00 O ATOM 321 CB CYS A 21 21.950 24.290 17.824 1.00 0.00 C ATOM 322 SG CYS A 21 20.326 23.573 17.451 1.00 0.00 S ATOM 0 H CYS A 21 24.459 24.590 18.128 1.00 0.00 H new ATOM 0 HA CYS A 21 22.346 23.353 19.722 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.807 25.265 18.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.484 24.459 16.889 1.00 0.00 H new ATOM 327 N ILE A 22 22.145 21.053 18.821 1.00 0.00 N ATOM 328 CA ILE A 22 21.994 19.649 18.408 1.00 0.00 C ATOM 329 C ILE A 22 20.532 19.205 18.586 1.00 0.00 C ATOM 330 O ILE A 22 20.000 19.203 19.698 1.00 0.00 O ATOM 331 CB ILE A 22 22.935 18.700 19.194 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.408 19.167 19.184 1.00 0.00 C ATOM 333 CG2 ILE A 22 22.817 17.270 18.623 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.335 18.298 20.037 1.00 0.00 C ATOM 0 H ILE A 22 21.584 21.278 19.643 1.00 0.00 H new ATOM 0 HA ILE A 22 22.274 19.587 17.357 1.00 0.00 H new ATOM 0 HB ILE A 22 22.616 18.714 20.236 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.772 19.171 18.156 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.456 20.195 19.543 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.478 16.602 19.175 1.00 0.00 H new ATOM 0 HG22 ILE A 22 21.788 16.923 18.720 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.101 17.274 17.571 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.352 18.687 19.981 1.00 0.00 H new ATOM 0 HD12 ILE A 22 24.997 18.314 21.073 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.317 17.274 19.665 1.00 0.00 H new ATOM 346 N GLY A 23 19.876 18.774 17.506 1.00 0.00 N ATOM 347 CA GLY A 23 18.565 18.116 17.553 1.00 0.00 C ATOM 348 C GLY A 23 17.433 18.960 18.158 1.00 0.00 C ATOM 349 O GLY A 23 16.629 18.423 18.920 1.00 0.00 O ATOM 0 H GLY A 23 20.245 18.873 16.560 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.283 17.831 16.540 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.658 17.195 18.129 1.00 0.00 H new ATOM 353 N GLU A 24 17.376 20.256 17.844 1.00 0.00 N ATOM 354 CA GLU A 24 16.403 21.234 18.388 1.00 0.00 C ATOM 355 C GLU A 24 16.587 21.579 19.887 1.00 0.00 C ATOM 356 O GLU A 24 15.637 21.950 20.588 1.00 0.00 O ATOM 357 CB GLU A 24 14.944 20.890 18.004 1.00 0.00 C ATOM 358 CG GLU A 24 14.757 20.460 16.537 1.00 0.00 C ATOM 359 CD GLU A 24 13.289 20.458 16.079 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.036 20.704 14.869 1.00 0.00 O ATOM 361 OE2 GLU A 24 12.362 20.188 16.877 1.00 0.00 O1- ATOM 0 H GLU A 24 18.025 20.679 17.181 1.00 0.00 H new ATOM 0 HA GLU A 24 16.642 22.172 17.886 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.590 20.089 18.653 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.315 21.759 18.198 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.328 21.130 15.895 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.172 19.461 16.404 1.00 0.00 H new ATOM 368 N GLU A 25 17.820 21.484 20.399 1.00 0.00 N ATOM 369 CA GLU A 25 18.234 21.865 21.756 1.00 0.00 C ATOM 370 C GLU A 25 19.685 22.386 21.757 1.00 0.00 C ATOM 371 O GLU A 25 20.512 21.926 20.971 1.00 0.00 O ATOM 372 CB GLU A 25 18.063 20.634 22.665 1.00 0.00 C ATOM 373 CG GLU A 25 18.527 20.776 24.124 1.00 0.00 C ATOM 374 CD GLU A 25 17.659 21.704 24.986 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.607 22.192 24.503 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.996 21.935 26.177 1.00 0.00 O1- ATOM 0 H GLU A 25 18.598 21.120 19.849 1.00 0.00 H new ATOM 0 HA GLU A 25 17.615 22.679 22.132 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.008 20.360 22.670 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.606 19.803 22.216 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.545 19.788 24.583 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.551 21.149 24.131 1.00 0.00 H new ATOM 383 N CYS A 26 20.023 23.340 22.627 1.00 0.00 N ATOM 384 CA CYS A 26 21.408 23.793 22.813 1.00 0.00 C ATOM 385 C CYS A 26 22.161 22.991 23.892 1.00 0.00 C ATOM 386 O CYS A 26 21.663 22.833 25.010 1.00 0.00 O ATOM 387 CB CYS A 26 21.408 25.284 23.151 1.00 0.00 C ATOM 388 SG CYS A 26 20.603 26.349 21.932 1.00 0.00 S ATOM 0 H CYS A 26 19.348 23.821 23.222 1.00 0.00 H new ATOM 0 HA CYS A 26 21.942 23.621 21.879 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.914 25.422 24.113 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.440 25.613 23.272 1.00 0.00 H new ATOM 393 N LYS A 27 23.389 22.552 23.585 1.00 0.00 N ATOM 394 CA LYS A 27 24.340 21.899 24.504 1.00 0.00 C ATOM 395 C LYS A 27 25.526 22.822 24.810 1.00 0.00 C ATOM 396 O LYS A 27 26.049 23.459 23.893 1.00 0.00 O ATOM 397 CB LYS A 27 24.808 20.568 23.879 1.00 0.00 C ATOM 398 CG LYS A 27 25.648 19.725 24.856 1.00 0.00 C ATOM 399 CD LYS A 27 26.018 18.337 24.317 1.00 0.00 C ATOM 400 CE LYS A 27 27.083 18.400 23.215 1.00 0.00 C ATOM 401 NZ LYS A 27 27.488 17.044 22.777 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.768 22.646 22.643 1.00 0.00 H new ATOM 0 HA LYS A 27 23.846 21.691 25.453 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.938 19.993 23.562 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.396 20.776 22.985 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.563 20.267 25.095 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.095 19.607 25.788 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.384 17.718 25.136 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.123 17.852 23.926 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.695 18.958 22.363 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.955 18.942 23.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.209 17.121 22.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.881 16.521 23.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.659 16.537 22.406 1.00 0.00 H new ATOM 415 N CYS A 28 25.968 22.881 26.066 1.00 0.00 N ATOM 416 CA CYS A 28 27.181 23.610 26.459 1.00 0.00 C ATOM 417 C CYS A 28 28.414 22.697 26.533 1.00 0.00 C ATOM 418 O CYS A 28 28.339 21.579 27.045 1.00 0.00 O ATOM 419 CB CYS A 28 26.993 24.347 27.789 1.00 0.00 C ATOM 420 SG CYS A 28 25.596 25.493 27.909 1.00 0.00 S ATOM 0 H CYS A 28 25.495 22.424 26.845 1.00 0.00 H new ATOM 0 HA CYS A 28 27.357 24.347 25.675 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.887 23.601 28.577 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.906 24.904 27.999 1.00 0.00 H new ATOM 425 N VAL A 29 29.575 23.189 26.089 1.00 0.00 N ATOM 426 CA VAL A 29 30.860 22.455 26.060 1.00 0.00 C ATOM 427 C VAL A 29 32.055 23.362 26.384 1.00 0.00 C ATOM 428 O VAL A 29 31.967 24.579 26.236 1.00 0.00 O ATOM 429 CB VAL A 29 31.063 21.765 24.688 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.913 20.809 24.338 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.236 22.752 23.526 1.00 0.00 C ATOM 0 H VAL A 29 29.657 24.139 25.727 1.00 0.00 H new ATOM 0 HA VAL A 29 30.811 21.693 26.838 1.00 0.00 H new ATOM 0 HB VAL A 29 31.989 21.202 24.808 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.103 20.351 23.367 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.842 20.031 25.098 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.976 21.365 24.299 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.373 22.199 22.597 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.349 23.380 23.447 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.109 23.379 23.708 1.00 0.00 H new ATOM 441 N TYR A 30 33.191 22.794 26.793 1.00 0.00 N ATOM 442 CA TYR A 30 34.458 23.550 26.900 1.00 0.00 C ATOM 443 C TYR A 30 35.135 23.737 25.524 1.00 0.00 C ATOM 444 O TYR A 30 35.667 24.807 25.219 1.00 0.00 O ATOM 445 CB TYR A 30 35.421 22.800 27.839 1.00 0.00 C ATOM 446 CG TYR A 30 34.862 22.486 29.212 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.875 23.462 30.229 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.302 21.216 29.456 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.301 23.173 31.485 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.697 20.940 30.694 1.00 0.00 C ATOM 451 CZ TYR A 30 33.682 21.922 31.705 1.00 0.00 C ATOM 452 OH TYR A 30 33.041 21.661 32.874 1.00 0.00 O ATOM 0 H TYR A 30 33.268 21.812 27.058 1.00 0.00 H new ATOM 0 HA TYR A 30 34.225 24.538 27.298 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.716 21.866 27.361 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.325 23.396 27.959 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.323 24.428 30.047 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.338 20.454 28.691 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.335 23.907 32.277 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.244 19.976 30.871 1.00 0.00 H new ATOM 0 HH TYR A 30 32.674 20.753 32.850 1.00 0.00 H new ATOM 462 N ASN A 31 35.098 22.676 24.708 1.00 0.00 N ATOM 463 CA ASN A 31 35.718 22.511 23.389 1.00 0.00 C ATOM 464 C ASN A 31 34.865 21.578 22.512 1.00 0.00 C ATOM 465 O ASN A 31 34.547 21.942 21.355 1.00 0.00 O ATOM 466 CB ASN A 31 37.152 21.944 23.562 1.00 0.00 C ATOM 467 CG ASN A 31 38.089 22.735 24.468 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.345 22.388 25.615 1.00 0.00 O ATOM 469 ND2 ASN A 31 38.662 23.806 23.981 1.00 0.00 N ATOM 470 OXT ASN A 31 34.569 20.447 22.979 1.00 0.00 O1- ATOM 0 H ASN A 31 34.587 21.836 24.980 1.00 0.00 H new ATOM 0 HA ASN A 31 35.778 23.479 22.892 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.073 20.930 23.954 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.611 21.870 22.576 1.00 0.00 H new ATOM 0 HD21 ASN A 31 39.313 24.342 24.555 1.00 0.00 H new ATOM 0 HD22 ASN A 31 38.457 24.105 23.028 1.00 0.00 H new