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= 0.461 X(o=0.46,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+ 154:sc= 0.877 (180deg=0.515) 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= -0.2 X(o=-0.2,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 15.895 25.834 18.709 1.00 0.00 N ATOM 34 CA CYS A 3 17.074 26.379 19.388 1.00 0.00 C ATOM 35 C CYS A 3 17.608 27.633 18.665 1.00 0.00 C ATOM 36 O CYS A 3 17.374 27.825 17.470 1.00 0.00 O ATOM 37 CB CYS A 3 18.116 25.256 19.517 1.00 0.00 C ATOM 38 SG CYS A 3 19.675 25.658 20.356 1.00 0.00 S ATOM 0 HA CYS A 3 16.815 26.721 20.390 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.652 24.425 20.048 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.354 24.901 18.515 1.00 0.00 H new ATOM 43 N ASN A 4 18.329 28.501 19.378 1.00 0.00 N ATOM 44 CA ASN A 4 18.960 29.718 18.862 1.00 0.00 C ATOM 45 C ASN A 4 20.413 29.759 19.360 1.00 0.00 C ATOM 46 O ASN A 4 20.670 29.893 20.557 1.00 0.00 O ATOM 47 CB ASN A 4 18.167 30.969 19.306 1.00 0.00 C ATOM 48 CG ASN A 4 16.991 31.394 18.442 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.518 32.513 18.544 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.504 30.577 17.543 1.00 0.00 N ATOM 0 H ASN A 4 18.496 28.369 20.375 1.00 0.00 H new ATOM 0 HA ASN A 4 18.958 29.712 17.772 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.797 30.792 20.316 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.863 31.806 19.364 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.739 30.880 16.940 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.889 29.638 17.446 1.00 0.00 H new ATOM 57 N LEU A 5 21.360 29.623 18.434 1.00 0.00 N ATOM 58 CA LEU A 5 22.795 29.519 18.674 1.00 0.00 C ATOM 59 C LEU A 5 23.372 30.640 19.551 1.00 0.00 C ATOM 60 O LEU A 5 24.046 30.354 20.539 1.00 0.00 O ATOM 61 CB LEU A 5 23.423 29.479 17.278 1.00 0.00 C ATOM 62 CG LEU A 5 24.837 28.917 17.149 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.925 29.857 17.665 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.003 27.543 17.797 1.00 0.00 C ATOM 0 H LEU A 5 21.132 29.580 17.441 1.00 0.00 H new ATOM 0 HA LEU A 5 23.023 28.626 19.256 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.769 28.892 16.633 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.429 30.495 16.884 1.00 0.00 H new ATOM 0 HG LEU A 5 24.971 28.810 16.073 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.901 29.388 17.540 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.896 30.790 17.103 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.755 30.065 18.722 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.030 27.202 17.669 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.773 27.612 18.860 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.324 26.833 17.324 1.00 0.00 H new ATOM 76 N ARG A 6 23.056 31.905 19.249 1.00 0.00 N ATOM 77 CA ARG A 6 23.497 33.072 20.050 1.00 0.00 C ATOM 78 C ARG A 6 22.915 33.047 21.461 1.00 0.00 C ATOM 79 O ARG A 6 23.644 33.231 22.433 1.00 0.00 O ATOM 80 CB ARG A 6 23.159 34.385 19.320 1.00 0.00 C ATOM 81 CG ARG A 6 23.490 35.639 20.154 1.00 0.00 C ATOM 82 CD ARG A 6 23.509 36.944 19.342 1.00 0.00 C ATOM 83 NE ARG A 6 22.255 37.201 18.602 1.00 0.00 N ATOM 84 CZ ARG A 6 22.158 37.909 17.491 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.145 38.633 17.049 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 21.058 37.892 16.798 1.00 0.00 N ATOM 0 H ARG A 6 22.486 32.157 18.442 1.00 0.00 H new ATOM 0 HA ARG A 6 24.580 33.013 20.159 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.710 34.424 18.380 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.098 34.392 19.068 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.758 35.733 20.956 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.463 35.503 20.625 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.700 37.779 20.016 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.338 36.910 18.635 1.00 0.00 H new ATOM 0 HE ARG A 6 21.397 36.800 18.979 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.025 38.665 17.564 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.039 39.169 16.187 1.00 0.00 H new ATOM 0 HH21 ARG A 6 20.266 37.331 17.112 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.987 38.440 15.941 1.00 0.00 H new ATOM 100 N ARG A 7 21.614 32.762 21.587 1.00 0.00 N ATOM 101 CA ARG A 7 20.928 32.626 22.884 1.00 0.00 C ATOM 102 C ARG A 7 21.578 31.531 23.740 1.00 0.00 C ATOM 103 O ARG A 7 21.773 31.726 24.943 1.00 0.00 O ATOM 104 CB ARG A 7 19.437 32.360 22.624 1.00 0.00 C ATOM 105 CG ARG A 7 18.587 32.410 23.902 1.00 0.00 C ATOM 106 CD ARG A 7 17.110 32.154 23.588 1.00 0.00 C ATOM 107 NE ARG A 7 16.528 33.243 22.782 1.00 0.00 N ATOM 108 CZ ARG A 7 15.648 33.146 21.807 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.133 32.023 21.409 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.251 34.214 21.188 1.00 0.00 N ATOM 0 H ARG A 7 20.999 32.617 20.786 1.00 0.00 H new ATOM 0 HA ARG A 7 21.022 33.549 23.455 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.060 33.097 21.915 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.324 31.382 22.157 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.946 31.665 24.612 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.698 33.384 24.379 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.010 31.210 23.051 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.552 32.052 24.519 1.00 0.00 H new ATOM 0 HE ARG A 7 16.846 34.186 23.007 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.406 31.149 21.858 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.455 32.015 20.647 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.620 35.126 21.457 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.570 34.142 20.432 1.00 0.00 H new ATOM 124 N CYS A 8 21.971 30.429 23.104 1.00 0.00 N ATOM 125 CA CYS A 8 22.698 29.324 23.718 1.00 0.00 C ATOM 126 C CYS A 8 24.130 29.705 24.140 1.00 0.00 C ATOM 127 O CYS A 8 24.498 29.510 25.296 1.00 0.00 O ATOM 128 CB CYS A 8 22.680 28.142 22.743 1.00 0.00 C ATOM 129 SG CYS A 8 23.395 26.626 23.414 1.00 0.00 S ATOM 0 H CYS A 8 21.785 30.277 22.113 1.00 0.00 H new ATOM 0 HA CYS A 8 22.201 29.047 24.647 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.650 27.945 22.446 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.225 28.420 21.841 1.00 0.00 H new ATOM 134 N GLU A 9 24.921 30.321 23.252 1.00 0.00 N ATOM 135 CA GLU A 9 26.268 30.835 23.557 1.00 0.00 C ATOM 136 C GLU A 9 26.270 31.792 24.758 1.00 0.00 C ATOM 137 O GLU A 9 27.171 31.713 25.596 1.00 0.00 O ATOM 138 CB GLU A 9 26.849 31.554 22.321 1.00 0.00 C ATOM 139 CG GLU A 9 27.566 30.613 21.340 1.00 0.00 C ATOM 140 CD GLU A 9 29.055 30.447 21.663 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.388 30.308 22.858 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.884 30.430 20.710 1.00 0.00 O1- ATOM 0 H GLU A 9 24.641 30.480 22.284 1.00 0.00 H new ATOM 0 HA GLU A 9 26.889 29.978 23.818 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.042 32.065 21.796 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.549 32.320 22.653 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.083 29.636 21.360 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.459 31.000 20.327 1.00 0.00 H new ATOM 149 N LEU A 10 25.253 32.651 24.881 1.00 0.00 N ATOM 150 CA LEU A 10 25.071 33.530 26.037 1.00 0.00 C ATOM 151 C LEU A 10 24.708 32.739 27.301 1.00 0.00 C ATOM 152 O LEU A 10 25.310 32.968 28.350 1.00 0.00 O ATOM 153 CB LEU A 10 24.019 34.607 25.704 1.00 0.00 C ATOM 154 CG LEU A 10 24.468 35.626 24.638 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.275 36.473 24.192 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.560 36.565 25.156 1.00 0.00 C ATOM 0 H LEU A 10 24.526 32.755 24.173 1.00 0.00 H new ATOM 0 HA LEU A 10 26.017 34.027 26.254 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.110 34.115 25.359 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.764 35.144 26.618 1.00 0.00 H new ATOM 0 HG LEU A 10 24.872 35.054 23.803 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.600 37.191 23.439 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.507 35.826 23.769 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.867 37.007 25.050 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.843 37.264 24.369 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.185 37.120 26.016 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.431 35.981 25.453 1.00 0.00 H new ATOM 168 N SER A 11 23.790 31.770 27.217 1.00 0.00 N ATOM 169 CA SER A 11 23.398 30.935 28.367 1.00 0.00 C ATOM 170 C SER A 11 24.579 30.136 28.938 1.00 0.00 C ATOM 171 O SER A 11 24.804 30.125 30.152 1.00 0.00 O ATOM 172 CB SER A 11 22.243 29.997 27.982 1.00 0.00 C ATOM 173 OG SER A 11 21.836 29.200 29.083 1.00 0.00 O ATOM 0 H SER A 11 23.297 31.540 26.354 1.00 0.00 H new ATOM 0 HA SER A 11 23.060 31.609 29.154 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.398 30.585 27.624 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.554 29.353 27.159 1.00 0.00 H new ATOM 0 HG SER A 11 21.099 28.615 28.809 1.00 0.00 H new ATOM 179 N CYS A 12 25.399 29.537 28.069 1.00 0.00 N ATOM 180 CA CYS A 12 26.578 28.765 28.462 1.00 0.00 C ATOM 181 C CYS A 12 27.695 29.633 29.065 1.00 0.00 C ATOM 182 O CYS A 12 28.471 29.150 29.893 1.00 0.00 O ATOM 183 CB CYS A 12 27.100 28.002 27.244 1.00 0.00 C ATOM 184 SG CYS A 12 25.902 26.866 26.492 1.00 0.00 S ATOM 0 H CYS A 12 25.259 29.576 27.059 1.00 0.00 H new ATOM 0 HA CYS A 12 26.273 28.073 29.247 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.420 28.722 26.491 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.983 27.435 27.538 1.00 0.00 H new ATOM 189 N ARG A 13 27.767 30.926 28.720 1.00 0.00 N ATOM 190 CA ARG A 13 28.801 31.847 29.221 1.00 0.00 C ATOM 191 C ARG A 13 28.753 32.037 30.739 1.00 0.00 C ATOM 192 O ARG A 13 29.804 32.136 31.367 1.00 0.00 O ATOM 193 CB ARG A 13 28.675 33.175 28.461 1.00 0.00 C ATOM 194 CG ARG A 13 29.945 34.034 28.555 1.00 0.00 C ATOM 195 CD ARG A 13 29.896 35.202 27.562 1.00 0.00 C ATOM 196 NE ARG A 13 29.868 34.732 26.161 1.00 0.00 N ATOM 197 CZ ARG A 13 29.628 35.451 25.082 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.386 36.727 25.136 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.619 34.859 23.926 1.00 0.00 N ATOM 0 H ARG A 13 27.105 31.367 28.081 1.00 0.00 H new ATOM 0 HA ARG A 13 29.782 31.410 29.033 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.457 32.970 27.413 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.830 33.738 28.858 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.053 34.419 29.569 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.821 33.417 28.353 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.013 35.810 27.759 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.764 35.844 27.713 1.00 0.00 H new ATOM 0 HE ARG A 13 30.055 33.740 26.012 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.377 37.207 26.036 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.205 37.248 24.278 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.795 33.856 23.865 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.435 35.397 23.079 1.00 0.00 H new ATOM 213 N SER A 14 27.571 31.966 31.359 1.00 0.00 N ATOM 214 CA SER A 14 27.430 31.978 32.830 1.00 0.00 C ATOM 215 C SER A 14 27.925 30.688 33.515 1.00 0.00 C ATOM 216 O SER A 14 28.206 30.694 34.714 1.00 0.00 O ATOM 217 CB SER A 14 25.973 32.233 33.219 1.00 0.00 C ATOM 218 OG SER A 14 25.626 33.594 33.022 1.00 0.00 O ATOM 0 H SER A 14 26.683 31.899 30.862 1.00 0.00 H new ATOM 0 HA SER A 14 28.070 32.786 33.184 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.317 31.597 32.624 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.819 31.962 34.263 1.00 0.00 H new ATOM 0 HG SER A 14 24.690 33.733 33.276 1.00 0.00 H new ATOM 224 N LEU A 15 28.070 29.592 32.763 1.00 0.00 N ATOM 225 CA LEU A 15 28.721 28.346 33.201 1.00 0.00 C ATOM 226 C LEU A 15 30.237 28.337 32.903 1.00 0.00 C ATOM 227 O LEU A 15 30.959 27.456 33.374 1.00 0.00 O ATOM 228 CB LEU A 15 28.016 27.143 32.536 1.00 0.00 C ATOM 229 CG LEU A 15 26.485 27.098 32.710 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.906 25.898 31.962 1.00 0.00 C ATOM 231 CD2 LEU A 15 26.087 27.005 34.183 1.00 0.00 C ATOM 0 H LEU A 15 27.728 29.543 31.803 1.00 0.00 H new ATOM 0 HA LEU A 15 28.624 28.273 34.284 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.244 27.153 31.470 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.439 26.225 32.943 1.00 0.00 H new ATOM 0 HG LEU A 15 26.084 28.025 32.300 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.824 25.876 32.092 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.143 25.982 30.901 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.338 24.979 32.359 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.001 26.975 34.265 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.509 26.098 34.617 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.468 27.875 34.718 1.00 0.00 H new ATOM 243 N GLY A 16 30.723 29.302 32.113 1.00 0.00 N ATOM 244 CA GLY A 16 32.104 29.382 31.631 1.00 0.00 C ATOM 245 C GLY A 16 32.331 28.547 30.367 1.00 0.00 C ATOM 246 O GLY A 16 33.467 28.150 30.090 1.00 0.00 O ATOM 0 H GLY A 16 30.145 30.074 31.781 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.354 30.423 31.425 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.780 29.040 32.415 1.00 0.00 H new ATOM 250 N LEU A 17 31.255 28.243 29.631 1.00 0.00 N ATOM 251 CA LEU A 17 31.225 27.330 28.486 1.00 0.00 C ATOM 252 C LEU A 17 30.854 28.048 27.174 1.00 0.00 C ATOM 253 O LEU A 17 30.459 29.217 27.176 1.00 0.00 O ATOM 254 CB LEU A 17 30.250 26.165 28.775 1.00 0.00 C ATOM 255 CG LEU A 17 30.470 25.389 30.076 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.451 24.260 30.212 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.869 24.782 30.189 1.00 0.00 C ATOM 0 H LEU A 17 30.339 28.647 29.828 1.00 0.00 H new ATOM 0 HA LEU A 17 32.231 26.933 28.348 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.236 26.565 28.785 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.307 25.460 27.945 1.00 0.00 H new ATOM 0 HG LEU A 17 30.349 26.121 30.875 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.626 23.722 31.144 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.444 24.677 30.218 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.554 23.573 29.372 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.958 24.246 31.134 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.033 24.090 29.363 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.614 25.576 30.151 1.00 0.00 H new ATOM 269 N LEU A 18 30.961 27.329 26.057 1.00 0.00 N ATOM 270 CA LEU A 18 30.468 27.728 24.733 1.00 0.00 C ATOM 271 C LEU A 18 29.163 26.994 24.421 1.00 0.00 C ATOM 272 O LEU A 18 28.964 25.885 24.915 1.00 0.00 O ATOM 273 CB LEU A 18 31.490 27.368 23.645 1.00 0.00 C ATOM 274 CG LEU A 18 32.888 27.993 23.814 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.853 27.397 22.792 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.860 29.506 23.606 1.00 0.00 C ATOM 0 H LEU A 18 31.412 26.414 26.046 1.00 0.00 H new ATOM 0 HA LEU A 18 30.306 28.806 24.745 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.597 26.284 23.616 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.089 27.674 22.679 1.00 0.00 H new ATOM 0 HG LEU A 18 33.214 27.777 24.831 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.839 27.844 22.918 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.922 26.319 22.942 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.488 27.601 21.785 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.865 29.909 23.734 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.505 29.728 22.600 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.191 29.961 24.336 1.00 0.00 H new ATOM 288 N GLY A 19 28.306 27.566 23.574 1.00 0.00 N ATOM 289 CA GLY A 19 27.025 26.960 23.176 1.00 0.00 C ATOM 290 C GLY A 19 26.962 26.482 21.719 1.00 0.00 C ATOM 291 O GLY A 19 27.471 27.157 20.822 1.00 0.00 O ATOM 0 H GLY A 19 28.479 28.472 23.138 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.822 26.112 23.830 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.229 27.687 23.339 1.00 0.00 H new ATOM 295 N LYS A 20 26.299 25.338 21.486 1.00 0.00 N ATOM 296 CA LYS A 20 25.899 24.791 20.170 1.00 0.00 C ATOM 297 C LYS A 20 24.449 24.281 20.209 1.00 0.00 C ATOM 298 O LYS A 20 24.012 23.742 21.227 1.00 0.00 O ATOM 299 CB LYS A 20 26.875 23.668 19.761 1.00 0.00 C ATOM 300 CG LYS A 20 28.198 24.214 19.190 1.00 0.00 C ATOM 301 CD LYS A 20 29.428 23.435 19.671 1.00 0.00 C ATOM 302 CE LYS A 20 30.677 24.114 19.084 1.00 0.00 C ATOM 303 NZ LYS A 20 31.919 23.305 19.187 1.00 0.00 N1+ ATOM 0 H LYS A 20 26.009 24.731 22.253 1.00 0.00 H new ATOM 0 HA LYS A 20 25.945 25.584 19.424 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.088 23.043 20.628 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.398 23.030 19.017 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.158 24.181 18.101 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.305 25.261 19.474 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.474 23.428 20.760 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.372 22.395 19.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.492 24.342 18.034 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.833 25.064 19.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.578 23.583 18.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.364 23.469 20.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.685 22.296 19.089 1.00 0.00 H new ATOM 317 N CYS A 21 23.699 24.428 19.112 1.00 0.00 N ATOM 318 CA CYS A 21 22.369 23.818 18.964 1.00 0.00 C ATOM 319 C CYS A 21 22.473 22.399 18.372 1.00 0.00 C ATOM 320 O CYS A 21 22.922 22.221 17.238 1.00 0.00 O ATOM 321 CB CYS A 21 21.468 24.708 18.100 1.00 0.00 C ATOM 322 SG CYS A 21 20.940 26.258 18.873 1.00 0.00 S ATOM 0 H CYS A 21 23.994 24.972 18.301 1.00 0.00 H new ATOM 0 HA CYS A 21 21.920 23.731 19.954 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.996 24.944 17.176 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.581 24.139 17.823 1.00 0.00 H new ATOM 327 N ILE A 22 22.055 21.387 19.140 1.00 0.00 N ATOM 328 CA ILE A 22 22.216 19.964 18.803 1.00 0.00 C ATOM 329 C ILE A 22 20.948 19.202 19.207 1.00 0.00 C ATOM 330 O ILE A 22 20.491 19.311 20.344 1.00 0.00 O ATOM 331 CB ILE A 22 23.475 19.371 19.486 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.760 20.175 19.161 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.646 17.893 19.083 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.021 19.676 19.875 1.00 0.00 C ATOM 0 H ILE A 22 21.585 21.535 20.033 1.00 0.00 H new ATOM 0 HA ILE A 22 22.359 19.863 17.727 1.00 0.00 H new ATOM 0 HB ILE A 22 23.324 19.439 20.563 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.931 20.143 18.085 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.597 21.219 19.427 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.533 17.484 19.567 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.768 17.327 19.395 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.758 17.821 18.001 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.871 20.296 19.589 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.876 19.735 20.954 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.215 18.642 19.591 1.00 0.00 H new ATOM 346 N GLY A 23 20.354 18.432 18.290 1.00 0.00 N ATOM 347 CA GLY A 23 19.112 17.695 18.552 1.00 0.00 C ATOM 348 C GLY A 23 17.970 18.618 18.995 1.00 0.00 C ATOM 349 O GLY A 23 17.250 18.308 19.945 1.00 0.00 O ATOM 0 H GLY A 23 20.719 18.302 17.347 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.814 17.158 17.651 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.292 16.947 19.324 1.00 0.00 H new ATOM 353 N GLU A 24 17.868 19.793 18.361 1.00 0.00 N ATOM 354 CA GLU A 24 16.901 20.863 18.659 1.00 0.00 C ATOM 355 C GLU A 24 16.991 21.446 20.087 1.00 0.00 C ATOM 356 O GLU A 24 16.068 22.132 20.525 1.00 0.00 O ATOM 357 CB GLU A 24 15.468 20.431 18.295 1.00 0.00 C ATOM 358 CG GLU A 24 15.268 19.899 16.868 1.00 0.00 C ATOM 359 CD GLU A 24 14.040 18.986 16.774 1.00 0.00 C ATOM 360 OE1 GLU A 24 14.099 17.964 16.051 1.00 0.00 O ATOM 361 OE2 GLU A 24 13.001 19.262 17.426 1.00 0.00 O1- ATOM 0 H GLU A 24 18.487 20.038 17.588 1.00 0.00 H new ATOM 0 HA GLU A 24 17.186 21.696 18.017 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.153 19.659 18.997 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.805 21.284 18.440 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.153 20.736 16.180 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.156 19.349 16.556 1.00 0.00 H new ATOM 368 N GLU A 25 18.077 21.198 20.826 1.00 0.00 N ATOM 369 CA GLU A 25 18.318 21.709 22.183 1.00 0.00 C ATOM 370 C GLU A 25 19.660 22.462 22.260 1.00 0.00 C ATOM 371 O GLU A 25 20.633 22.105 21.593 1.00 0.00 O ATOM 372 CB GLU A 25 18.228 20.550 23.204 1.00 0.00 C ATOM 373 CG GLU A 25 18.181 21.031 24.667 1.00 0.00 C ATOM 374 CD GLU A 25 18.254 19.906 25.713 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.771 20.160 26.828 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.800 18.764 25.465 1.00 0.00 O1- ATOM 0 H GLU A 25 18.841 20.615 20.485 1.00 0.00 H new ATOM 0 HA GLU A 25 17.545 22.434 22.437 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.337 19.958 22.994 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.086 19.891 23.072 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.008 21.721 24.836 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.260 21.594 24.821 1.00 0.00 H new ATOM 383 N CYS A 26 19.731 23.512 23.080 1.00 0.00 N ATOM 384 CA CYS A 26 20.990 24.170 23.423 1.00 0.00 C ATOM 385 C CYS A 26 21.840 23.257 24.315 1.00 0.00 C ATOM 386 O CYS A 26 21.366 22.803 25.364 1.00 0.00 O ATOM 387 CB CYS A 26 20.698 25.491 24.140 1.00 0.00 C ATOM 388 SG CYS A 26 22.137 26.228 24.959 1.00 0.00 S ATOM 0 H CYS A 26 18.914 23.930 23.525 1.00 0.00 H new ATOM 0 HA CYS A 26 21.548 24.375 22.509 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.302 26.204 23.417 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.918 25.323 24.883 1.00 0.00 H new ATOM 393 N LYS A 27 23.096 23.018 23.921 1.00 0.00 N ATOM 394 CA LYS A 27 24.074 22.214 24.667 1.00 0.00 C ATOM 395 C LYS A 27 25.388 22.980 24.817 1.00 0.00 C ATOM 396 O LYS A 27 25.872 23.590 23.860 1.00 0.00 O ATOM 397 CB LYS A 27 24.266 20.838 23.999 1.00 0.00 C ATOM 398 CG LYS A 27 22.920 20.127 23.789 1.00 0.00 C ATOM 399 CD LYS A 27 23.034 18.633 23.479 1.00 0.00 C ATOM 400 CE LYS A 27 21.610 18.141 23.202 1.00 0.00 C ATOM 401 NZ LYS A 27 21.530 16.672 23.097 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.472 23.389 23.049 1.00 0.00 H new ATOM 0 HA LYS A 27 23.694 22.028 25.672 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.767 20.964 23.039 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.915 20.218 24.618 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.313 20.254 24.685 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.389 20.615 22.972 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.679 18.463 22.617 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.475 18.094 24.318 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.950 18.481 24.000 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.248 18.588 22.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.547 16.390 22.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.138 16.346 22.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.849 16.242 23.989 1.00 0.00 H new ATOM 415 N CYS A 28 25.954 22.951 26.023 1.00 0.00 N ATOM 416 CA CYS A 28 27.193 23.652 26.352 1.00 0.00 C ATOM 417 C CYS A 28 28.399 22.706 26.347 1.00 0.00 C ATOM 418 O CYS A 28 28.298 21.551 26.772 1.00 0.00 O ATOM 419 CB CYS A 28 27.082 24.373 27.698 1.00 0.00 C ATOM 420 SG CYS A 28 25.630 25.433 27.906 1.00 0.00 S ATOM 0 H CYS A 28 25.559 22.433 26.808 1.00 0.00 H new ATOM 0 HA CYS A 28 27.353 24.400 25.575 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.079 23.625 28.490 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.976 24.981 27.838 1.00 0.00 H new ATOM 425 N VAL A 29 29.543 23.220 25.903 1.00 0.00 N ATOM 426 CA VAL A 29 30.818 22.499 25.762 1.00 0.00 C ATOM 427 C VAL A 29 31.985 23.394 26.186 1.00 0.00 C ATOM 428 O VAL A 29 31.882 24.621 26.130 1.00 0.00 O ATOM 429 CB VAL A 29 31.002 22.000 24.310 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.924 20.991 23.900 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.047 23.124 23.268 1.00 0.00 C ATOM 0 H VAL A 29 29.616 24.196 25.617 1.00 0.00 H new ATOM 0 HA VAL A 29 30.801 21.628 26.418 1.00 0.00 H new ATOM 0 HB VAL A 29 31.977 21.512 24.320 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.097 20.671 22.873 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.965 20.126 24.561 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.942 21.458 23.974 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.178 22.694 22.275 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.114 23.687 23.300 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.881 23.791 23.488 1.00 0.00 H new ATOM 441 N TYR A 30 33.121 22.810 26.581 1.00 0.00 N ATOM 442 CA TYR A 30 34.357 23.579 26.792 1.00 0.00 C ATOM 443 C TYR A 30 34.936 24.076 25.451 1.00 0.00 C ATOM 444 O TYR A 30 35.407 25.210 25.346 1.00 0.00 O ATOM 445 CB TYR A 30 35.396 22.701 27.502 1.00 0.00 C ATOM 446 CG TYR A 30 34.900 21.995 28.750 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.774 22.695 29.964 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.569 20.628 28.698 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.307 22.039 31.118 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.109 19.967 29.853 1.00 0.00 C ATOM 451 CZ TYR A 30 33.972 20.668 31.067 1.00 0.00 C ATOM 452 OH TYR A 30 33.511 20.023 32.171 1.00 0.00 O ATOM 0 H TYR A 30 33.213 21.810 26.761 1.00 0.00 H new ATOM 0 HA TYR A 30 34.119 24.446 27.409 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.756 21.951 26.798 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.251 23.322 27.771 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.037 23.741 30.010 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.668 20.085 27.770 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.205 22.585 32.044 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.860 18.917 29.808 1.00 0.00 H new ATOM 0 HH TYR A 30 33.331 19.085 31.951 1.00 0.00 H new ATOM 462 N ASN A 31 34.861 23.193 24.449 1.00 0.00 N ATOM 463 CA ASN A 31 35.267 23.331 23.044 1.00 0.00 C ATOM 464 C ASN A 31 34.357 22.452 22.171 1.00 0.00 C ATOM 465 O ASN A 31 34.166 21.269 22.539 1.00 0.00 O ATOM 466 CB ASN A 31 36.761 22.928 22.902 1.00 0.00 C ATOM 467 CG ASN A 31 37.717 23.622 23.862 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.131 24.761 23.662 1.00 0.00 O ATOM 469 ND2 ASN A 31 38.121 22.963 24.928 1.00 0.00 N ATOM 470 OXT ASN A 31 33.846 22.918 21.121 1.00 0.00 O1- ATOM 0 H ASN A 31 34.473 22.265 24.620 1.00 0.00 H new ATOM 0 HA ASN A 31 35.163 24.364 22.712 1.00 0.00 H new ATOM 0 HB2 ASN A 31 36.845 21.851 23.047 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.081 23.138 21.881 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.773 23.399 25.580 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.782 22.017 25.101 1.00 0.00 H new