USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 364 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 Set 1.1: A 5 CYS SG : rot 168:sc= -0.167 USER MOD Set 1.2: A 8 CYS SG : rot 53:sc= -1.29 USER MOD Set 1.3: A 30 CYS SG : rot -43:sc= 1.34 USER MOD Set 1.4: A 33 CYS SG : rot 77:sc= -1.29 USER MOD Set 2.1: A 22 CYS SG : rot 167:sc= 1.1 USER MOD Set 2.2: A 25 CYS SG : rot -48:sc= 0.0609 USER MOD Set 2.3: A 44 CYS SG : rot -135:sc= 0.404 USER MOD Set 2.4: A 47 CYS SG : rot 82:sc= 0.412 USER MOD Set 3.1: A 19 THR OG1 : rot 180:sc= -0.13 USER MOD Set 3.2: A 20 ASN : amide:sc= -9.09! C(o=-9.2!,f=-11!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -3.06! C(o=-3.1!,f=-4.7!) USER MOD Single : A 27 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-0.58) USER MOD Single : A 36 GLN : amide:sc= -0.216 X(o=-0.22,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -5.01! C(o=-5!,f=-15!) USER MOD Single : A 41 THR OG1 : rot 70:sc= -0.147 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.103 9.221 9.979 1.00 0.00 N ATOM 13 CA ASP A 2 11.446 9.012 9.453 1.00 0.00 C ATOM 14 C ASP A 2 11.399 8.285 8.114 1.00 0.00 C ATOM 15 O ASP A 2 12.436 7.976 7.527 1.00 0.00 O ATOM 16 CB ASP A 2 12.289 8.215 10.451 1.00 0.00 C ATOM 17 CG ASP A 2 13.319 9.074 11.156 1.00 0.00 C ATOM 18 OD1 ASP A 2 12.985 10.220 11.526 1.00 0.00 O ATOM 19 OD2 ASP A 2 14.460 8.601 11.340 1.00 0.00 O ATOM 0 HA ASP A 2 11.905 9.989 9.299 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.633 7.758 11.192 1.00 0.00 H new ATOM 0 HB3 ASP A 2 12.794 7.403 9.928 1.00 0.00 H new ATOM 24 N ARG A 3 10.189 8.016 7.635 1.00 0.00 N ATOM 25 CA ARG A 3 10.006 7.324 6.365 1.00 0.00 C ATOM 26 C ARG A 3 10.177 5.817 6.538 1.00 0.00 C ATOM 27 O ARG A 3 11.125 5.225 6.022 1.00 0.00 O ATOM 28 CB ARG A 3 11.004 7.844 5.328 1.00 0.00 C ATOM 29 CG ARG A 3 11.234 9.344 5.405 1.00 0.00 C ATOM 30 CD ARG A 3 10.675 10.058 4.184 1.00 0.00 C ATOM 31 NE ARG A 3 11.507 11.190 3.784 1.00 0.00 N ATOM 32 CZ ARG A 3 11.109 12.130 2.934 1.00 0.00 C ATOM 33 NH1 ARG A 3 9.897 12.073 2.397 1.00 0.00 N ATOM 34 NH2 ARG A 3 11.923 13.129 2.618 1.00 0.00 N ATOM 0 H ARG A 3 9.321 8.267 8.107 1.00 0.00 H new ATOM 0 HA ARG A 3 8.992 7.521 6.015 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.956 7.331 5.463 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.644 7.591 4.331 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.764 9.739 6.306 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.302 9.545 5.488 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.598 9.354 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.665 10.408 4.399 1.00 0.00 H new ATOM 0 HE ARG A 3 12.445 11.263 4.179 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.269 11.306 2.637 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.594 12.796 1.745 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.856 13.176 3.028 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.616 13.850 1.965 1.00 0.00 H new ATOM 48 N THR A 4 9.251 5.201 7.267 1.00 0.00 N ATOM 49 CA THR A 4 9.300 3.765 7.511 1.00 0.00 C ATOM 50 C THR A 4 8.029 3.082 7.019 1.00 0.00 C ATOM 51 O THR A 4 6.928 3.615 7.167 1.00 0.00 O ATOM 52 CB THR A 4 9.490 3.454 9.007 1.00 0.00 C ATOM 53 OG1 THR A 4 9.724 4.667 9.733 1.00 0.00 O ATOM 54 CG2 THR A 4 10.655 2.499 9.217 1.00 0.00 C ATOM 0 H THR A 4 8.458 5.675 7.699 1.00 0.00 H new ATOM 0 HA THR A 4 10.156 3.379 6.957 1.00 0.00 H new ATOM 0 HB THR A 4 8.581 2.979 9.376 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.842 4.462 10.684 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.770 2.294 10.281 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.461 1.567 8.687 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.570 2.951 8.834 1.00 0.00 H new ATOM 62 N CYS A 5 8.186 1.898 6.435 1.00 0.00 N ATOM 63 CA CYS A 5 7.051 1.141 5.923 1.00 0.00 C ATOM 64 C CYS A 5 5.932 1.070 6.957 1.00 0.00 C ATOM 65 O CYS A 5 6.182 1.120 8.161 1.00 0.00 O ATOM 66 CB CYS A 5 7.489 -0.272 5.531 1.00 0.00 C ATOM 67 SG CYS A 5 6.229 -1.214 4.614 1.00 0.00 S ATOM 0 H CYS A 5 9.089 1.443 6.305 1.00 0.00 H new ATOM 0 HA CYS A 5 6.672 1.655 5.040 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.391 -0.205 4.923 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.753 -0.823 6.434 1.00 0.00 H new ATOM 0 HG CYS A 5 6.769 -2.283 4.108 1.00 0.00 H new ATOM 72 N ALA A 6 4.697 0.954 6.478 1.00 0.00 N ATOM 73 CA ALA A 6 3.540 0.874 7.361 1.00 0.00 C ATOM 74 C ALA A 6 3.144 -0.576 7.617 1.00 0.00 C ATOM 75 O ALA A 6 2.119 -0.848 8.242 1.00 0.00 O ATOM 76 CB ALA A 6 2.371 1.646 6.768 1.00 0.00 C ATOM 0 H ALA A 6 4.473 0.913 5.484 1.00 0.00 H new ATOM 0 HA ALA A 6 3.811 1.323 8.317 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.513 1.578 7.437 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.652 2.692 6.643 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.109 1.222 5.799 1.00 0.00 H new ATOM 82 N ARG A 7 3.962 -1.503 7.129 1.00 0.00 N ATOM 83 CA ARG A 7 3.696 -2.925 7.303 1.00 0.00 C ATOM 84 C ARG A 7 4.873 -3.621 7.981 1.00 0.00 C ATOM 85 O ARG A 7 4.694 -4.381 8.934 1.00 0.00 O ATOM 86 CB ARG A 7 3.412 -3.582 5.951 1.00 0.00 C ATOM 87 CG ARG A 7 2.505 -2.759 5.052 1.00 0.00 C ATOM 88 CD ARG A 7 1.240 -2.330 5.779 1.00 0.00 C ATOM 89 NE ARG A 7 0.866 -3.274 6.829 1.00 0.00 N ATOM 90 CZ ARG A 7 0.128 -2.945 7.885 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.310 -1.703 8.029 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.171 -3.860 8.796 1.00 0.00 N ATOM 0 H ARG A 7 4.815 -1.294 6.610 1.00 0.00 H new ATOM 0 HA ARG A 7 2.819 -3.028 7.942 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.357 -3.758 5.437 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.955 -4.557 6.119 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.041 -1.877 4.702 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.239 -3.342 4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.390 -1.343 6.216 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.423 -2.241 5.063 1.00 0.00 H new ATOM 0 HE ARG A 7 1.189 -4.238 6.748 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.081 -0.997 7.329 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.876 -1.453 8.840 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.165 -4.817 8.687 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.737 -3.607 9.606 1.00 0.00 H new ATOM 106 N CYS A 8 6.076 -3.355 7.484 1.00 0.00 N ATOM 107 CA CYS A 8 7.283 -3.954 8.041 1.00 0.00 C ATOM 108 C CYS A 8 8.020 -2.962 8.935 1.00 0.00 C ATOM 109 O CYS A 8 8.846 -3.352 9.760 1.00 0.00 O ATOM 110 CB CYS A 8 8.207 -4.428 6.917 1.00 0.00 C ATOM 111 SG CYS A 8 7.332 -4.976 5.415 1.00 0.00 S ATOM 0 H CYS A 8 6.241 -2.728 6.696 1.00 0.00 H new ATOM 0 HA CYS A 8 6.987 -4.811 8.646 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.886 -3.617 6.653 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.820 -5.250 7.287 1.00 0.00 H new ATOM 0 HG CYS A 8 6.516 -4.043 5.024 1.00 0.00 H new ATOM 116 N GLN A 9 7.714 -1.681 8.767 1.00 0.00 N ATOM 117 CA GLN A 9 8.347 -0.633 9.559 1.00 0.00 C ATOM 118 C GLN A 9 9.826 -0.504 9.208 1.00 0.00 C ATOM 119 O GLN A 9 10.645 -0.152 10.055 1.00 0.00 O ATOM 120 CB GLN A 9 8.189 -0.927 11.051 1.00 0.00 C ATOM 121 CG GLN A 9 7.184 -0.024 11.746 1.00 0.00 C ATOM 122 CD GLN A 9 6.316 -0.772 12.740 1.00 0.00 C ATOM 123 OE1 GLN A 9 6.589 -0.776 13.940 1.00 0.00 O ATOM 124 NE2 GLN A 9 5.262 -1.410 12.243 1.00 0.00 N ATOM 0 H GLN A 9 7.031 -1.343 8.089 1.00 0.00 H new ATOM 0 HA GLN A 9 7.854 0.311 9.328 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.881 -1.965 11.178 1.00 0.00 H new ATOM 0 HB3 GLN A 9 9.158 -0.821 11.538 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.716 0.775 12.263 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.548 0.449 10.998 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.073 -1.380 11.241 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.641 -1.930 12.863 1.00 0.00 H new ATOM 133 N GLU A 10 10.159 -0.793 7.953 1.00 0.00 N ATOM 134 CA GLU A 10 11.540 -0.710 7.492 1.00 0.00 C ATOM 135 C GLU A 10 11.824 0.654 6.869 1.00 0.00 C ATOM 136 O GLU A 10 10.966 1.238 6.209 1.00 0.00 O ATOM 137 CB GLU A 10 11.829 -1.816 6.476 1.00 0.00 C ATOM 138 CG GLU A 10 12.405 -3.078 7.097 1.00 0.00 C ATOM 139 CD GLU A 10 13.668 -2.812 7.893 1.00 0.00 C ATOM 140 OE1 GLU A 10 14.765 -2.873 7.299 1.00 0.00 O ATOM 141 OE2 GLU A 10 13.561 -2.543 9.107 1.00 0.00 O ATOM 0 H GLU A 10 9.492 -1.086 7.239 1.00 0.00 H new ATOM 0 HA GLU A 10 12.193 -0.840 8.355 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.906 -2.067 5.953 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.527 -1.438 5.729 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.658 -3.531 7.749 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.621 -3.800 6.310 1.00 0.00 H new ATOM 148 N SER A 11 13.036 1.156 7.087 1.00 0.00 N ATOM 149 CA SER A 11 13.433 2.453 6.551 1.00 0.00 C ATOM 150 C SER A 11 13.147 2.534 5.055 1.00 0.00 C ATOM 151 O SER A 11 13.237 1.535 4.339 1.00 0.00 O ATOM 152 CB SER A 11 14.920 2.702 6.812 1.00 0.00 C ATOM 153 OG SER A 11 15.343 3.921 6.227 1.00 0.00 O ATOM 0 H SER A 11 13.759 0.685 7.630 1.00 0.00 H new ATOM 0 HA SER A 11 12.848 3.222 7.056 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.105 2.727 7.886 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.507 1.878 6.407 1.00 0.00 H new ATOM 0 HG SER A 11 16.296 4.058 6.409 1.00 0.00 H new ATOM 159 N LEU A 12 12.804 3.729 4.588 1.00 0.00 N ATOM 160 CA LEU A 12 12.505 3.941 3.176 1.00 0.00 C ATOM 161 C LEU A 12 13.619 4.732 2.498 1.00 0.00 C ATOM 162 O LEU A 12 13.385 5.434 1.514 1.00 0.00 O ATOM 163 CB LEU A 12 11.174 4.678 3.023 1.00 0.00 C ATOM 164 CG LEU A 12 9.913 3.826 3.173 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.483 3.266 1.826 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.147 2.701 4.171 1.00 0.00 C ATOM 0 H LEU A 12 12.726 4.566 5.166 1.00 0.00 H new ATOM 0 HA LEU A 12 12.431 2.966 2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.138 5.478 3.762 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.154 5.151 2.041 1.00 0.00 H new ATOM 0 HG LEU A 12 9.111 4.460 3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.584 2.663 1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.275 4.087 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.281 2.646 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.240 2.104 4.266 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.963 2.068 3.821 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.406 3.124 5.142 1.00 0.00 H new ATOM 178 N GLY A 13 14.832 4.613 3.028 1.00 0.00 N ATOM 179 CA GLY A 13 15.964 5.321 2.460 1.00 0.00 C ATOM 180 C GLY A 13 15.903 5.389 0.946 1.00 0.00 C ATOM 181 O GLY A 13 15.313 6.311 0.384 1.00 0.00 O ATOM 0 H GLY A 13 15.051 4.038 3.842 1.00 0.00 H new ATOM 0 HA2 GLY A 13 15.997 6.332 2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.887 4.826 2.762 1.00 0.00 H new ATOM 185 N ARG A 14 16.519 4.413 0.286 1.00 0.00 N ATOM 186 CA ARG A 14 16.535 4.369 -1.171 1.00 0.00 C ATOM 187 C ARG A 14 15.260 3.727 -1.710 1.00 0.00 C ATOM 188 O ARG A 14 15.295 2.971 -2.682 1.00 0.00 O ATOM 189 CB ARG A 14 17.757 3.594 -1.666 1.00 0.00 C ATOM 190 CG ARG A 14 19.080 4.180 -1.199 1.00 0.00 C ATOM 191 CD ARG A 14 19.573 5.264 -2.144 1.00 0.00 C ATOM 192 NE ARG A 14 19.142 6.595 -1.724 1.00 0.00 N ATOM 193 CZ ARG A 14 19.547 7.718 -2.306 1.00 0.00 C ATOM 194 NH1 ARG A 14 20.389 7.670 -3.330 1.00 0.00 N ATOM 195 NH2 ARG A 14 19.110 8.891 -1.866 1.00 0.00 N ATOM 0 H ARG A 14 17.013 3.643 0.737 1.00 0.00 H new ATOM 0 HA ARG A 14 16.589 5.393 -1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.685 2.562 -1.323 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.744 3.570 -2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.962 4.594 -0.198 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.826 3.388 -1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.661 5.234 -2.193 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.203 5.064 -3.150 1.00 0.00 H new ATOM 0 HE ARG A 14 18.494 6.666 -0.940 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.726 6.770 -3.671 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.699 8.533 -3.776 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.462 8.931 -1.079 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.422 9.752 -2.314 1.00 0.00 H new ATOM 209 N LEU A 15 14.135 4.030 -1.070 1.00 0.00 N ATOM 210 CA LEU A 15 12.848 3.482 -1.485 1.00 0.00 C ATOM 211 C LEU A 15 12.082 4.481 -2.346 1.00 0.00 C ATOM 212 O LEU A 15 11.340 4.096 -3.249 1.00 0.00 O ATOM 213 CB LEU A 15 12.015 3.104 -0.259 1.00 0.00 C ATOM 214 CG LEU A 15 12.018 1.624 0.124 1.00 0.00 C ATOM 215 CD1 LEU A 15 10.812 0.915 -0.472 1.00 0.00 C ATOM 216 CD2 LEU A 15 13.309 0.959 -0.330 1.00 0.00 C ATOM 0 H LEU A 15 14.088 4.652 -0.263 1.00 0.00 H new ATOM 0 HA LEU A 15 13.036 2.588 -2.080 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.377 3.680 0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.984 3.411 -0.436 1.00 0.00 H new ATOM 0 HG LEU A 15 11.956 1.549 1.210 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.832 -0.137 -0.188 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.898 1.375 -0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.841 0.999 -1.558 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.294 -0.094 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.401 1.045 -1.413 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.158 1.449 0.146 1.00 0.00 H new ATOM 228 N SER A 16 12.270 5.765 -2.062 1.00 0.00 N ATOM 229 CA SER A 16 11.596 6.821 -2.809 1.00 0.00 C ATOM 230 C SER A 16 10.184 7.046 -2.278 1.00 0.00 C ATOM 231 O SER A 16 9.199 6.561 -2.834 1.00 0.00 O ATOM 232 CB SER A 16 11.544 6.467 -4.297 1.00 0.00 C ATOM 233 OG SER A 16 11.834 7.597 -5.101 1.00 0.00 O ATOM 0 H SER A 16 12.884 6.100 -1.319 1.00 0.00 H new ATOM 0 HA SER A 16 12.164 7.743 -2.681 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.259 5.672 -4.510 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.556 6.082 -4.548 1.00 0.00 H new ATOM 0 HG SER A 16 11.796 7.344 -6.047 1.00 0.00 H new ATOM 239 N PRO A 17 10.082 7.801 -1.174 1.00 0.00 N ATOM 240 CA PRO A 17 8.796 8.109 -0.543 1.00 0.00 C ATOM 241 C PRO A 17 7.947 9.054 -1.387 1.00 0.00 C ATOM 242 O PRO A 17 6.845 9.435 -0.993 1.00 0.00 O ATOM 243 CB PRO A 17 9.198 8.781 0.773 1.00 0.00 C ATOM 244 CG PRO A 17 10.548 9.353 0.508 1.00 0.00 C ATOM 245 CD PRO A 17 11.213 8.412 -0.458 1.00 0.00 C ATOM 0 HA PRO A 17 8.183 7.218 -0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.487 9.558 1.054 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.226 8.063 1.592 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.471 10.355 0.087 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.124 9.438 1.430 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.881 8.941 -1.138 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.813 7.663 0.059 1.00 0.00 H new ATOM 253 N LYS A 18 8.468 9.430 -2.550 1.00 0.00 N ATOM 254 CA LYS A 18 7.757 10.330 -3.452 1.00 0.00 C ATOM 255 C LYS A 18 6.617 9.604 -4.159 1.00 0.00 C ATOM 256 O LYS A 18 5.596 10.205 -4.492 1.00 0.00 O ATOM 257 CB LYS A 18 8.722 10.916 -4.485 1.00 0.00 C ATOM 258 CG LYS A 18 8.058 11.865 -5.467 1.00 0.00 C ATOM 259 CD LYS A 18 7.752 13.208 -4.825 1.00 0.00 C ATOM 260 CE LYS A 18 7.423 14.263 -5.869 1.00 0.00 C ATOM 261 NZ LYS A 18 6.308 15.147 -5.431 1.00 0.00 N ATOM 0 H LYS A 18 9.380 9.126 -2.891 1.00 0.00 H new ATOM 0 HA LYS A 18 7.334 11.140 -2.858 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.521 11.445 -3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.188 10.101 -5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.709 12.013 -6.329 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.135 11.419 -5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.913 13.101 -4.138 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.608 13.534 -4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.309 14.867 -6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.153 13.775 -6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.114 15.853 -6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.455 14.575 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.575 15.632 -4.551 1.00 0.00 H new ATOM 275 N THR A 19 6.798 8.305 -4.383 1.00 0.00 N ATOM 276 CA THR A 19 5.785 7.498 -5.051 1.00 0.00 C ATOM 277 C THR A 19 5.505 6.216 -4.274 1.00 0.00 C ATOM 278 O THR A 19 4.713 5.380 -4.704 1.00 0.00 O ATOM 279 CB THR A 19 6.212 7.132 -6.484 1.00 0.00 C ATOM 280 OG1 THR A 19 6.324 5.710 -6.616 1.00 0.00 O ATOM 281 CG2 THR A 19 7.542 7.783 -6.836 1.00 0.00 C ATOM 0 H THR A 19 7.636 7.791 -4.112 1.00 0.00 H new ATOM 0 HA THR A 19 4.878 8.101 -5.094 1.00 0.00 H new ATOM 0 HB THR A 19 5.450 7.502 -7.170 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.594 5.487 -7.531 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.823 7.510 -7.853 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.447 8.866 -6.764 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.310 7.440 -6.143 1.00 0.00 H new ATOM 289 N ASN A 20 6.160 6.070 -3.126 1.00 0.00 N ATOM 290 CA ASN A 20 5.980 4.889 -2.289 1.00 0.00 C ATOM 291 C ASN A 20 4.950 5.150 -1.195 1.00 0.00 C ATOM 292 O ASN A 20 5.192 4.874 -0.020 1.00 0.00 O ATOM 293 CB ASN A 20 7.313 4.476 -1.662 1.00 0.00 C ATOM 294 CG ASN A 20 8.325 4.025 -2.698 1.00 0.00 C ATOM 295 OD1 ASN A 20 8.274 4.444 -3.855 1.00 0.00 O ATOM 296 ND2 ASN A 20 9.251 3.166 -2.286 1.00 0.00 N ATOM 0 H ASN A 20 6.819 6.754 -2.755 1.00 0.00 H new ATOM 0 HA ASN A 20 5.616 4.078 -2.920 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.722 5.315 -1.100 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.142 3.669 -0.950 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.958 2.827 -2.938 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.255 2.846 -1.318 1.00 0.00 H new ATOM 303 N THR A 21 3.798 5.683 -1.590 1.00 0.00 N ATOM 304 CA THR A 21 2.730 5.982 -0.644 1.00 0.00 C ATOM 305 C THR A 21 1.389 5.462 -1.147 1.00 0.00 C ATOM 306 O THR A 21 0.838 5.975 -2.121 1.00 0.00 O ATOM 307 CB THR A 21 2.616 7.496 -0.385 1.00 0.00 C ATOM 308 OG1 THR A 21 3.894 8.028 -0.018 1.00 0.00 O ATOM 309 CG2 THR A 21 1.606 7.783 0.716 1.00 0.00 C ATOM 0 H THR A 21 3.581 5.917 -2.559 1.00 0.00 H new ATOM 0 HA THR A 21 2.985 5.480 0.289 1.00 0.00 H new ATOM 0 HB THR A 21 2.274 7.974 -1.303 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.813 8.991 0.143 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.543 8.859 0.881 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.628 7.403 0.420 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.922 7.293 1.637 1.00 0.00 H new ATOM 317 N CYS A 22 0.867 4.439 -0.477 1.00 0.00 N ATOM 318 CA CYS A 22 -0.412 3.848 -0.855 1.00 0.00 C ATOM 319 C CYS A 22 -1.476 4.926 -1.036 1.00 0.00 C ATOM 320 O CYS A 22 -1.566 5.865 -0.245 1.00 0.00 O ATOM 321 CB CYS A 22 -0.864 2.842 0.204 1.00 0.00 C ATOM 322 SG CYS A 22 -2.412 1.972 -0.211 1.00 0.00 S ATOM 0 H CYS A 22 1.311 4.002 0.331 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.279 3.330 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.074 2.106 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.995 3.363 1.152 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.573 0.965 0.595 1.00 0.00 H new ATOM 327 N ARG A 23 -2.281 4.784 -2.085 1.00 0.00 N ATOM 328 CA ARG A 23 -3.339 5.745 -2.372 1.00 0.00 C ATOM 329 C ARG A 23 -4.626 5.372 -1.641 1.00 0.00 C ATOM 330 O ARG A 23 -5.708 5.844 -1.986 1.00 0.00 O ATOM 331 CB ARG A 23 -3.598 5.817 -3.877 1.00 0.00 C ATOM 332 CG ARG A 23 -2.541 5.112 -4.711 1.00 0.00 C ATOM 333 CD ARG A 23 -2.487 5.667 -6.126 1.00 0.00 C ATOM 334 NE ARG A 23 -3.649 5.269 -6.916 1.00 0.00 N ATOM 335 CZ ARG A 23 -3.916 5.751 -8.124 1.00 0.00 C ATOM 336 NH1 ARG A 23 -3.107 6.642 -8.680 1.00 0.00 N ATOM 337 NH2 ARG A 23 -4.993 5.340 -8.780 1.00 0.00 N ATOM 0 H ARG A 23 -2.220 4.013 -2.750 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.011 6.723 -2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.571 5.376 -4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.649 6.863 -4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.566 5.226 -4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.756 4.044 -4.746 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.431 6.755 -6.087 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.578 5.319 -6.617 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.291 4.583 -6.518 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.277 6.959 -8.180 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.315 7.010 -9.608 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.617 4.653 -8.356 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.197 5.711 -9.708 1.00 0.00 H new ATOM 351 N GLY A 24 -4.499 4.520 -0.628 1.00 0.00 N ATOM 352 CA GLY A 24 -5.659 4.097 0.136 1.00 0.00 C ATOM 353 C GLY A 24 -5.582 4.520 1.589 1.00 0.00 C ATOM 354 O GLY A 24 -6.556 5.027 2.147 1.00 0.00 O ATOM 0 H GLY A 24 -3.614 4.115 -0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.559 4.516 -0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.751 3.012 0.081 1.00 0.00 H new ATOM 358 N CYS A 25 -4.423 4.311 2.204 1.00 0.00 N ATOM 359 CA CYS A 25 -4.223 4.672 3.603 1.00 0.00 C ATOM 360 C CYS A 25 -3.340 5.911 3.723 1.00 0.00 C ATOM 361 O CYS A 25 -3.352 6.597 4.744 1.00 0.00 O ATOM 362 CB CYS A 25 -3.593 3.506 4.367 1.00 0.00 C ATOM 363 SG CYS A 25 -2.265 2.652 3.457 1.00 0.00 S ATOM 0 H CYS A 25 -3.608 3.893 1.756 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.197 4.898 4.038 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.192 3.878 5.310 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.372 2.784 4.614 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.668 2.386 2.250 1.00 0.00 H new ATOM 368 N ASN A 26 -2.574 6.190 2.673 1.00 0.00 N ATOM 369 CA ASN A 26 -1.685 7.345 2.662 1.00 0.00 C ATOM 370 C ASN A 26 -0.433 7.077 3.492 1.00 0.00 C ATOM 371 O ASN A 26 0.180 8.002 4.026 1.00 0.00 O ATOM 372 CB ASN A 26 -2.412 8.580 3.197 1.00 0.00 C ATOM 373 CG ASN A 26 -3.840 8.672 2.698 1.00 0.00 C ATOM 374 OD1 ASN A 26 -4.743 8.038 3.245 1.00 0.00 O ATOM 375 ND2 ASN A 26 -4.052 9.466 1.654 1.00 0.00 N ATOM 0 H ASN A 26 -2.551 5.632 1.819 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.382 7.529 1.631 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.412 8.555 4.287 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.868 9.476 2.899 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.993 9.569 1.274 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.274 9.973 1.232 1.00 0.00 H new ATOM 382 N HIS A 27 -0.060 5.806 3.596 1.00 0.00 N ATOM 383 CA HIS A 27 1.119 5.415 4.361 1.00 0.00 C ATOM 384 C HIS A 27 2.197 4.846 3.444 1.00 0.00 C ATOM 385 O HIS A 27 1.918 4.449 2.311 1.00 0.00 O ATOM 386 CB HIS A 27 0.743 4.384 5.426 1.00 0.00 C ATOM 387 CG HIS A 27 -0.265 4.886 6.415 1.00 0.00 C ATOM 388 ND1 HIS A 27 -0.197 6.137 6.991 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.369 4.296 6.929 1.00 0.00 C ATOM 390 CE1 HIS A 27 -1.215 6.295 7.816 1.00 0.00 C ATOM 391 NE2 HIS A 27 -1.943 5.192 7.797 1.00 0.00 N ATOM 0 H HIS A 27 -0.557 5.029 3.160 1.00 0.00 H new ATOM 0 HA HIS A 27 1.515 6.304 4.851 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.347 3.495 4.936 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.643 4.080 5.960 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.731 3.305 6.699 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.419 7.176 8.406 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.792 5.032 8.339 1.00 0.00 H new ATOM 399 N LEU A 28 3.429 4.810 3.940 1.00 0.00 N ATOM 400 CA LEU A 28 4.551 4.290 3.164 1.00 0.00 C ATOM 401 C LEU A 28 4.503 2.767 3.093 1.00 0.00 C ATOM 402 O LEU A 28 4.074 2.103 4.037 1.00 0.00 O ATOM 403 CB LEU A 28 5.875 4.741 3.782 1.00 0.00 C ATOM 404 CG LEU A 28 6.276 6.194 3.521 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.513 6.559 4.327 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.517 6.423 2.037 1.00 0.00 C ATOM 0 H LEU A 28 3.677 5.134 4.875 1.00 0.00 H new ATOM 0 HA LEU A 28 4.476 4.686 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.821 4.588 4.860 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.667 4.093 3.407 1.00 0.00 H new ATOM 0 HG LEU A 28 5.457 6.839 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.784 7.596 4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.304 6.435 5.390 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.339 5.908 4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.801 7.462 1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.318 5.768 1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.605 6.203 1.482 1.00 0.00 H new ATOM 418 N VAL A 29 4.949 2.219 1.966 1.00 0.00 N ATOM 419 CA VAL A 29 4.961 0.774 1.773 1.00 0.00 C ATOM 420 C VAL A 29 6.079 0.357 0.824 1.00 0.00 C ATOM 421 O VAL A 29 6.096 0.747 -0.343 1.00 0.00 O ATOM 422 CB VAL A 29 3.616 0.272 1.215 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.061 -0.847 2.085 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.621 1.418 1.110 1.00 0.00 C ATOM 0 H VAL A 29 5.306 2.754 1.174 1.00 0.00 H new ATOM 0 HA VAL A 29 5.131 0.324 2.751 1.00 0.00 H new ATOM 0 HB VAL A 29 3.784 -0.126 0.214 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.111 -1.189 1.675 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.767 -1.677 2.105 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.907 -0.477 3.099 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.677 1.045 0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.456 1.848 2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.017 2.184 0.443 1.00 0.00 H new ATOM 434 N CYS A 30 7.012 -0.442 1.333 1.00 0.00 N ATOM 435 CA CYS A 30 8.134 -0.913 0.532 1.00 0.00 C ATOM 436 C CYS A 30 7.651 -1.503 -0.790 1.00 0.00 C ATOM 437 O CYS A 30 6.448 -1.581 -1.043 1.00 0.00 O ATOM 438 CB CYS A 30 8.936 -1.962 1.307 1.00 0.00 C ATOM 439 SG CYS A 30 7.972 -3.435 1.779 1.00 0.00 S ATOM 0 H CYS A 30 7.012 -0.776 2.297 1.00 0.00 H new ATOM 0 HA CYS A 30 8.776 -0.059 0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.785 -2.276 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.341 -1.502 2.208 1.00 0.00 H new ATOM 0 HG CYS A 30 6.804 -3.067 2.217 1.00 0.00 H new ATOM 444 N ARG A 31 8.596 -1.915 -1.629 1.00 0.00 N ATOM 445 CA ARG A 31 8.267 -2.495 -2.925 1.00 0.00 C ATOM 446 C ARG A 31 7.933 -3.978 -2.787 1.00 0.00 C ATOM 447 O ARG A 31 7.966 -4.725 -3.766 1.00 0.00 O ATOM 448 CB ARG A 31 9.430 -2.312 -3.901 1.00 0.00 C ATOM 449 CG ARG A 31 10.796 -2.515 -3.264 1.00 0.00 C ATOM 450 CD ARG A 31 11.792 -3.094 -4.256 1.00 0.00 C ATOM 451 NE ARG A 31 13.158 -2.659 -3.978 1.00 0.00 N ATOM 452 CZ ARG A 31 13.561 -1.398 -4.073 1.00 0.00 C ATOM 453 NH1 ARG A 31 12.706 -0.451 -4.436 1.00 0.00 N ATOM 454 NH2 ARG A 31 14.821 -1.079 -3.803 1.00 0.00 N ATOM 0 H ARG A 31 9.596 -1.858 -1.434 1.00 0.00 H new ATOM 0 HA ARG A 31 7.391 -1.977 -3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.315 -3.015 -4.726 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.382 -1.310 -4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.168 -1.562 -2.887 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.704 -3.183 -2.407 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.745 -4.182 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.514 -2.793 -5.266 1.00 0.00 H new ATOM 0 HE ARG A 31 13.840 -3.363 -3.695 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.736 -0.691 -4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.018 0.517 -4.508 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.482 -1.804 -3.522 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.129 -0.109 -3.877 1.00 0.00 H new ATOM 468 N ASP A 32 7.611 -4.395 -1.568 1.00 0.00 N ATOM 469 CA ASP A 32 7.270 -5.789 -1.303 1.00 0.00 C ATOM 470 C ASP A 32 5.921 -5.893 -0.599 1.00 0.00 C ATOM 471 O ASP A 32 5.383 -6.987 -0.424 1.00 0.00 O ATOM 472 CB ASP A 32 8.357 -6.448 -0.451 1.00 0.00 C ATOM 473 CG ASP A 32 8.120 -7.933 -0.258 1.00 0.00 C ATOM 474 OD1 ASP A 32 7.520 -8.560 -1.157 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.534 -8.468 0.790 1.00 0.00 O ATOM 0 H ASP A 32 7.579 -3.789 -0.748 1.00 0.00 H new ATOM 0 HA ASP A 32 7.202 -6.310 -2.258 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.327 -6.296 -0.924 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.397 -5.960 0.523 1.00 0.00 H new ATOM 480 N CYS A 33 5.380 -4.749 -0.195 1.00 0.00 N ATOM 481 CA CYS A 33 4.094 -4.711 0.491 1.00 0.00 C ATOM 482 C CYS A 33 3.007 -4.151 -0.421 1.00 0.00 C ATOM 483 O CYS A 33 1.893 -3.869 0.023 1.00 0.00 O ATOM 484 CB CYS A 33 4.195 -3.863 1.761 1.00 0.00 C ATOM 485 SG CYS A 33 5.142 -4.649 3.105 1.00 0.00 S ATOM 0 H CYS A 33 5.812 -3.835 -0.331 1.00 0.00 H new ATOM 0 HA CYS A 33 3.826 -5.732 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.660 -2.909 1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.189 -3.643 2.120 1.00 0.00 H new ATOM 0 HG CYS A 33 6.413 -4.564 2.848 1.00 0.00 H new ATOM 490 N ARG A 34 3.338 -3.992 -1.699 1.00 0.00 N ATOM 491 CA ARG A 34 2.390 -3.465 -2.674 1.00 0.00 C ATOM 492 C ARG A 34 1.746 -4.595 -3.472 1.00 0.00 C ATOM 493 O ARG A 34 2.431 -5.508 -3.936 1.00 0.00 O ATOM 494 CB ARG A 34 3.091 -2.491 -3.622 1.00 0.00 C ATOM 495 CG ARG A 34 4.224 -1.715 -2.970 1.00 0.00 C ATOM 496 CD ARG A 34 5.141 -1.089 -4.010 1.00 0.00 C ATOM 497 NE ARG A 34 6.058 -0.120 -3.417 1.00 0.00 N ATOM 498 CZ ARG A 34 6.872 0.652 -4.130 1.00 0.00 C ATOM 499 NH1 ARG A 34 6.880 0.569 -5.453 1.00 0.00 N ATOM 500 NH2 ARG A 34 7.677 1.511 -3.518 1.00 0.00 N ATOM 0 H ARG A 34 4.255 -4.220 -2.083 1.00 0.00 H new ATOM 0 HA ARG A 34 1.607 -2.934 -2.133 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.485 -3.046 -4.473 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.357 -1.786 -4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.811 -0.935 -2.330 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.801 -2.381 -2.328 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.713 -1.872 -4.508 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.540 -0.598 -4.775 1.00 0.00 H new ATOM 0 HE ARG A 34 6.075 -0.031 -2.401 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.260 -0.089 -5.927 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.506 1.163 -5.997 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.671 1.579 -2.500 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.302 2.103 -4.065 1.00 0.00 H new ATOM 514 N ILE A 35 0.428 -4.527 -3.628 1.00 0.00 N ATOM 515 CA ILE A 35 -0.306 -5.543 -4.370 1.00 0.00 C ATOM 516 C ILE A 35 -0.706 -5.033 -5.751 1.00 0.00 C ATOM 517 O ILE A 35 -1.617 -4.217 -5.881 1.00 0.00 O ATOM 518 CB ILE A 35 -1.570 -5.989 -3.614 1.00 0.00 C ATOM 519 CG1 ILE A 35 -1.216 -7.036 -2.555 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.603 -6.540 -4.586 1.00 0.00 C ATOM 521 CD1 ILE A 35 -0.377 -6.488 -1.421 1.00 0.00 C ATOM 0 H ILE A 35 -0.153 -3.779 -3.250 1.00 0.00 H new ATOM 0 HA ILE A 35 0.362 -6.398 -4.480 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.999 -5.122 -3.112 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.136 -7.454 -2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.678 -7.856 -3.031 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.491 -6.851 -4.036 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.874 -5.767 -5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.185 -7.397 -5.114 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.164 -7.285 -0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.560 -6.096 -1.818 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.921 -5.688 -0.919 1.00 0.00 H new ATOM 533 N GLN A 36 -0.020 -5.523 -6.778 1.00 0.00 N ATOM 534 CA GLN A 36 -0.304 -5.117 -8.150 1.00 0.00 C ATOM 535 C GLN A 36 -1.800 -5.193 -8.440 1.00 0.00 C ATOM 536 O GLN A 36 -2.388 -6.275 -8.437 1.00 0.00 O ATOM 537 CB GLN A 36 0.464 -6.000 -9.135 1.00 0.00 C ATOM 538 CG GLN A 36 1.808 -5.423 -9.547 1.00 0.00 C ATOM 539 CD GLN A 36 1.717 -4.553 -10.785 1.00 0.00 C ATOM 540 OE1 GLN A 36 2.068 -4.980 -11.885 1.00 0.00 O ATOM 541 NE2 GLN A 36 1.242 -3.326 -10.611 1.00 0.00 N ATOM 0 H GLN A 36 0.736 -6.201 -6.687 1.00 0.00 H new ATOM 0 HA GLN A 36 0.020 -4.083 -8.272 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.621 -6.980 -8.685 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.146 -6.152 -10.026 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.214 -4.835 -8.724 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.507 -6.238 -9.732 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.963 -3.014 -9.681 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.156 -2.695 -11.408 1.00 0.00 H new ATOM 550 N GLU A 37 -2.409 -4.038 -8.690 1.00 0.00 N ATOM 551 CA GLU A 37 -3.836 -3.976 -8.981 1.00 0.00 C ATOM 552 C GLU A 37 -4.095 -4.137 -10.476 1.00 0.00 C ATOM 553 O GLU A 37 -5.182 -4.540 -10.889 1.00 0.00 O ATOM 554 CB GLU A 37 -4.422 -2.649 -8.491 1.00 0.00 C ATOM 555 CG GLU A 37 -4.343 -2.469 -6.984 1.00 0.00 C ATOM 556 CD GLU A 37 -5.548 -3.045 -6.265 1.00 0.00 C ATOM 557 OE1 GLU A 37 -5.390 -3.495 -5.111 1.00 0.00 O ATOM 558 OE2 GLU A 37 -6.649 -3.047 -6.856 1.00 0.00 O ATOM 0 H GLU A 37 -1.937 -3.134 -8.697 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.323 -4.797 -8.455 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.894 -1.827 -8.975 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.465 -2.585 -8.802 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.438 -2.949 -6.611 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.259 -1.407 -6.752 1.00 0.00 H new ATOM 565 N SER A 38 -3.088 -3.817 -11.282 1.00 0.00 N ATOM 566 CA SER A 38 -3.206 -3.921 -12.731 1.00 0.00 C ATOM 567 C SER A 38 -3.983 -2.737 -13.300 1.00 0.00 C ATOM 568 O SER A 38 -3.570 -2.124 -14.283 1.00 0.00 O ATOM 569 CB SER A 38 -3.898 -5.231 -13.116 1.00 0.00 C ATOM 570 OG SER A 38 -3.241 -5.855 -14.204 1.00 0.00 O ATOM 0 H SER A 38 -2.181 -3.483 -10.956 1.00 0.00 H new ATOM 0 HA SER A 38 -2.201 -3.911 -13.153 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.910 -5.905 -12.259 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.937 -5.033 -13.380 1.00 0.00 H new ATOM 0 HG SER A 38 -3.702 -6.690 -14.429 1.00 0.00 H new ATOM 576 N ASN A 39 -5.112 -2.422 -12.673 1.00 0.00 N ATOM 577 CA ASN A 39 -5.947 -1.312 -13.116 1.00 0.00 C ATOM 578 C ASN A 39 -5.092 -0.127 -13.552 1.00 0.00 C ATOM 579 O ASN A 39 -5.469 0.627 -14.448 1.00 0.00 O ATOM 580 CB ASN A 39 -6.898 -0.884 -11.996 1.00 0.00 C ATOM 581 CG ASN A 39 -6.176 -0.189 -10.859 1.00 0.00 C ATOM 582 OD1 ASN A 39 -5.450 0.782 -11.071 1.00 0.00 O ATOM 583 ND2 ASN A 39 -6.373 -0.685 -9.642 1.00 0.00 N ATOM 0 H ASN A 39 -5.469 -2.920 -11.857 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.532 -1.649 -13.972 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.657 -0.216 -12.403 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.419 -1.761 -11.610 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.914 -0.259 -8.837 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.984 -1.492 -9.513 1.00 0.00 H new ATOM 590 N GLY A 40 -3.937 0.030 -12.911 1.00 0.00 N ATOM 591 CA GLY A 40 -3.046 1.125 -13.247 1.00 0.00 C ATOM 592 C GLY A 40 -2.262 1.623 -12.049 1.00 0.00 C ATOM 593 O GLY A 40 -1.310 2.389 -12.194 1.00 0.00 O ATOM 0 H GLY A 40 -3.603 -0.581 -12.166 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.352 0.800 -14.022 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.627 1.947 -13.664 1.00 0.00 H new ATOM 597 N THR A 41 -2.665 1.189 -10.858 1.00 0.00 N ATOM 598 CA THR A 41 -1.996 1.597 -9.629 1.00 0.00 C ATOM 599 C THR A 41 -1.685 0.394 -8.746 1.00 0.00 C ATOM 600 O THR A 41 -1.586 -0.734 -9.230 1.00 0.00 O ATOM 601 CB THR A 41 -2.851 2.599 -8.830 1.00 0.00 C ATOM 602 OG1 THR A 41 -2.054 3.227 -7.821 1.00 0.00 O ATOM 603 CG2 THR A 41 -4.039 1.902 -8.184 1.00 0.00 C ATOM 0 H THR A 41 -3.452 0.555 -10.719 1.00 0.00 H new ATOM 0 HA THR A 41 -1.063 2.079 -9.922 1.00 0.00 H new ATOM 0 HB THR A 41 -3.225 3.355 -9.520 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.407 3.829 -8.243 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.628 2.629 -7.625 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.660 1.449 -8.957 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.682 1.127 -7.506 1.00 0.00 H new ATOM 611 N TRP A 42 -1.534 0.641 -7.450 1.00 0.00 N ATOM 612 CA TRP A 42 -1.235 -0.424 -6.499 1.00 0.00 C ATOM 613 C TRP A 42 -1.753 -0.074 -5.109 1.00 0.00 C ATOM 614 O TRP A 42 -1.992 1.095 -4.802 1.00 0.00 O ATOM 615 CB TRP A 42 0.272 -0.679 -6.446 1.00 0.00 C ATOM 616 CG TRP A 42 1.066 0.528 -6.047 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.720 1.391 -6.879 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.291 1.005 -4.716 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.337 2.375 -6.146 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.089 2.161 -4.816 1.00 0.00 C ATOM 621 CE3 TRP A 42 0.893 0.568 -3.449 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.495 2.884 -3.698 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.299 1.286 -2.340 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.092 2.433 -2.470 1.00 0.00 C ATOM 0 H TRP A 42 -1.614 1.569 -7.033 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.738 -1.330 -6.836 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.472 -1.486 -5.741 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.610 -1.020 -7.425 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.748 1.311 -7.956 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.890 3.141 -6.530 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.280 -0.314 -3.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.106 3.769 -3.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.999 0.957 -1.356 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.392 2.972 -1.584 1.00 0.00 H new ATOM 635 N ARG A 43 -1.924 -1.091 -4.272 1.00 0.00 N ATOM 636 CA ARG A 43 -2.415 -0.890 -2.914 1.00 0.00 C ATOM 637 C ARG A 43 -1.718 -1.833 -1.939 1.00 0.00 C ATOM 638 O ARG A 43 -1.478 -3.000 -2.250 1.00 0.00 O ATOM 639 CB ARG A 43 -3.928 -1.109 -2.859 1.00 0.00 C ATOM 640 CG ARG A 43 -4.733 0.062 -3.399 1.00 0.00 C ATOM 641 CD ARG A 43 -5.582 0.704 -2.312 1.00 0.00 C ATOM 642 NE ARG A 43 -6.968 0.246 -2.358 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.792 0.498 -3.368 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.372 1.199 -4.412 1.00 0.00 N ATOM 645 NH2 ARG A 43 -9.040 0.047 -3.337 1.00 0.00 N ATOM 0 H ARG A 43 -1.730 -2.064 -4.510 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.192 0.136 -2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.178 -2.004 -3.429 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.222 -1.296 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.057 0.806 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.376 -0.280 -4.210 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.156 0.473 -1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.555 1.788 -2.423 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.322 -0.297 -1.571 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.413 1.546 -4.441 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.007 1.391 -5.186 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.367 -0.494 -2.536 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.672 0.241 -4.114 1.00 0.00 H new ATOM 659 N CYS A 44 -1.395 -1.319 -0.756 1.00 0.00 N ATOM 660 CA CYS A 44 -0.725 -2.114 0.266 1.00 0.00 C ATOM 661 C CYS A 44 -1.476 -3.417 0.521 1.00 0.00 C ATOM 662 O CYS A 44 -2.620 -3.581 0.098 1.00 0.00 O ATOM 663 CB CYS A 44 -0.607 -1.316 1.567 1.00 0.00 C ATOM 664 SG CYS A 44 -2.204 -0.974 2.375 1.00 0.00 S ATOM 0 H CYS A 44 -1.587 -0.355 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 44 0.274 -2.357 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.029 -1.865 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.108 -0.370 1.357 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.241 0.269 2.755 1.00 0.00 H new ATOM 669 N LYS A 45 -0.824 -4.343 1.217 1.00 0.00 N ATOM 670 CA LYS A 45 -1.429 -5.631 1.532 1.00 0.00 C ATOM 671 C LYS A 45 -2.576 -5.466 2.524 1.00 0.00 C ATOM 672 O LYS A 45 -3.341 -6.399 2.764 1.00 0.00 O ATOM 673 CB LYS A 45 -0.379 -6.584 2.105 1.00 0.00 C ATOM 674 CG LYS A 45 1.036 -6.283 1.640 1.00 0.00 C ATOM 675 CD LYS A 45 1.890 -7.539 1.599 1.00 0.00 C ATOM 676 CE LYS A 45 1.708 -8.292 0.291 1.00 0.00 C ATOM 677 NZ LYS A 45 2.671 -9.423 0.165 1.00 0.00 N ATOM 0 H LYS A 45 0.124 -4.225 1.574 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.828 -6.052 0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.413 -6.536 3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.635 -7.605 1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.005 -5.831 0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.492 -5.554 2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.939 -7.271 1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.625 -8.188 2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.689 -8.674 0.230 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.842 -7.606 -0.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.516 -9.912 -0.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.644 -9.056 0.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.526 -10.091 0.949 1.00 0.00 H new ATOM 691 N VAL A 46 -2.690 -4.272 3.096 1.00 0.00 N ATOM 692 CA VAL A 46 -3.746 -3.984 4.060 1.00 0.00 C ATOM 693 C VAL A 46 -4.978 -3.408 3.370 1.00 0.00 C ATOM 694 O VAL A 46 -6.091 -3.499 3.887 1.00 0.00 O ATOM 695 CB VAL A 46 -3.266 -2.996 5.139 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.255 -2.943 6.294 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.878 -3.377 5.631 1.00 0.00 C ATOM 0 H VAL A 46 -2.064 -3.488 2.909 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.008 -4.930 4.535 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.209 -2.002 4.696 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.898 -2.239 7.046 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.228 -2.618 5.925 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.348 -3.934 6.739 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.555 -2.668 6.393 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.906 -4.380 6.057 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.178 -3.357 4.796 1.00 0.00 H new ATOM 707 N CYS A 47 -4.770 -2.815 2.200 1.00 0.00 N ATOM 708 CA CYS A 47 -5.863 -2.224 1.437 1.00 0.00 C ATOM 709 C CYS A 47 -6.321 -3.163 0.325 1.00 0.00 C ATOM 710 O CYS A 47 -7.519 -3.325 0.089 1.00 0.00 O ATOM 711 CB CYS A 47 -5.430 -0.883 0.840 1.00 0.00 C ATOM 712 SG CYS A 47 -5.309 0.467 2.057 1.00 0.00 S ATOM 0 H CYS A 47 -3.854 -2.731 1.759 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.699 -2.059 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.462 -1.009 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.140 -0.596 0.064 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.163 0.400 2.667 1.00 0.00 H new ATOM 717 N ALA A 48 -5.360 -3.781 -0.354 1.00 0.00 N ATOM 718 CA ALA A 48 -5.664 -4.705 -1.439 1.00 0.00 C ATOM 719 C ALA A 48 -6.247 -6.008 -0.903 1.00 0.00 C ATOM 720 O ALA A 48 -7.119 -6.614 -1.526 1.00 0.00 O ATOM 721 CB ALA A 48 -4.415 -4.982 -2.262 1.00 0.00 C ATOM 0 H ALA A 48 -4.364 -3.658 -0.171 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.412 -4.240 -2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.657 -5.674 -3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.043 -4.048 -2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.649 -5.423 -1.624 1.00 0.00 H new ATOM 727 N LYS A 49 -5.760 -6.435 0.257 1.00 0.00 N ATOM 728 CA LYS A 49 -6.231 -7.667 0.878 1.00 0.00 C ATOM 729 C LYS A 49 -6.958 -7.372 2.187 1.00 0.00 C ATOM 730 O LYS A 49 -6.859 -6.271 2.727 1.00 0.00 O ATOM 731 CB LYS A 49 -5.058 -8.615 1.137 1.00 0.00 C ATOM 732 CG LYS A 49 -4.584 -9.349 -0.105 1.00 0.00 C ATOM 733 CD LYS A 49 -3.143 -9.813 0.036 1.00 0.00 C ATOM 734 CE LYS A 49 -3.052 -11.117 0.812 1.00 0.00 C ATOM 735 NZ LYS A 49 -2.092 -12.069 0.187 1.00 0.00 N ATOM 0 H LYS A 49 -5.039 -5.945 0.786 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.931 -8.145 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.226 -8.046 1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -5.352 -9.346 1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.228 -10.209 -0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.673 -8.694 -0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.704 -9.945 -0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.560 -9.045 0.544 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.742 -10.909 1.836 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.038 -11.578 0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.059 -12.945 0.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.401 -12.288 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.145 -11.640 0.160 1.00 0.00 H new