USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 363 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 1 GLU N :NH3+ -121:sc= 0.0768 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ 178:sc= -1.64 (180deg=-1.79) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.663 -0.370 6.879 1.00 11.00 N ATOM 2 CA GLU A 1 14.186 -1.094 5.734 1.00 43.05 C ATOM 3 C GLU A 1 13.770 -0.404 4.433 1.00 54.40 C ATOM 4 O GLU A 1 12.785 0.332 4.406 1.00 40.41 O ATOM 5 CB GLU A 1 13.728 -2.554 5.751 1.00 52.53 C ATOM 6 CG GLU A 1 14.735 -3.454 5.034 1.00 62.53 C ATOM 7 CD GLU A 1 15.310 -4.502 5.988 1.00 23.42 C ATOM 8 OE1 GLU A 1 16.083 -4.092 6.882 1.00 13.11 O ATOM 9 OE2 GLU A 1 14.967 -5.689 5.803 1.00 52.23 O ATOM 0 H1 GLU A 1 14.450 -0.066 7.487 1.00 11.00 H new ATOM 0 H2 GLU A 1 13.137 0.465 6.551 1.00 11.00 H new ATOM 0 H3 GLU A 1 13.027 -0.989 7.420 1.00 11.00 H new ATOM 0 HA GLU A 1 15.274 -1.089 5.793 1.00 43.05 H new ATOM 0 HB2 GLU A 1 13.606 -2.888 6.781 1.00 52.53 H new ATOM 0 HB3 GLU A 1 12.753 -2.638 5.271 1.00 52.53 H new ATOM 0 HG2 GLU A 1 14.251 -3.950 4.193 1.00 62.53 H new ATOM 0 HG3 GLU A 1 15.543 -2.848 4.624 1.00 62.53 H new ATOM 16 N ILE A 2 14.540 -0.667 3.387 1.00 31.34 N ATOM 17 CA ILE A 2 14.263 -0.080 2.088 1.00 41.03 C ATOM 18 C ILE A 2 13.145 -0.870 1.405 1.00 42.21 C ATOM 19 O ILE A 2 12.401 -0.322 0.592 1.00 70.15 O ATOM 20 CB ILE A 2 15.546 0.014 1.258 1.00 12.23 C ATOM 21 CG1 ILE A 2 16.681 0.639 2.073 1.00 52.22 C ATOM 22 CG2 ILE A 2 15.298 0.767 -0.050 1.00 72.13 C ATOM 23 CD1 ILE A 2 16.379 2.103 2.401 1.00 61.41 C ATOM 0 H ILE A 2 15.356 -1.279 3.413 1.00 31.34 H new ATOM 0 HA ILE A 2 13.908 0.944 2.200 1.00 41.03 H new ATOM 0 HB ILE A 2 15.858 -0.997 0.994 1.00 12.23 H new ATOM 0 HG12 ILE A 2 16.822 0.077 2.996 1.00 52.22 H new ATOM 0 HG13 ILE A 2 17.614 0.573 1.514 1.00 52.22 H new ATOM 0 HG21 ILE A 2 16.225 0.820 -0.621 1.00 72.13 H new ATOM 0 HG22 ILE A 2 14.542 0.243 -0.634 1.00 72.13 H new ATOM 0 HG23 ILE A 2 14.950 1.776 0.171 1.00 72.13 H new ATOM 0 HD11 ILE A 2 17.201 2.523 2.980 1.00 61.41 H new ATOM 0 HD12 ILE A 2 16.262 2.667 1.475 1.00 61.41 H new ATOM 0 HD13 ILE A 2 15.458 2.163 2.981 1.00 61.41 H new ATOM 35 N ALA A 3 13.061 -2.143 1.759 1.00 23.23 N ATOM 36 CA ALA A 3 12.047 -3.014 1.190 1.00 53.02 C ATOM 37 C ALA A 3 10.694 -2.699 1.830 1.00 2.41 C ATOM 38 O ALA A 3 9.647 -2.949 1.234 1.00 41.14 O ATOM 39 CB ALA A 3 12.459 -4.474 1.386 1.00 40.04 C ATOM 0 H ALA A 3 13.679 -2.593 2.434 1.00 23.23 H new ATOM 0 HA ALA A 3 11.952 -2.844 0.118 1.00 53.02 H new ATOM 0 HB1 ALA A 3 11.698 -5.127 0.959 1.00 40.04 H new ATOM 0 HB2 ALA A 3 13.412 -4.653 0.888 1.00 40.04 H new ATOM 0 HB3 ALA A 3 12.561 -4.683 2.451 1.00 40.04 H new ATOM 45 N ALA A 4 10.758 -2.153 3.036 1.00 62.13 N ATOM 46 CA ALA A 4 9.551 -1.800 3.763 1.00 73.55 C ATOM 47 C ALA A 4 8.735 -0.803 2.937 1.00 62.14 C ATOM 48 O ALA A 4 7.518 -0.937 2.821 1.00 73.01 O ATOM 49 CB ALA A 4 9.926 -1.248 5.139 1.00 22.21 C ATOM 0 H ALA A 4 11.628 -1.947 3.528 1.00 62.13 H new ATOM 0 HA ALA A 4 8.929 -2.681 3.924 1.00 73.55 H new ATOM 0 HB1 ALA A 4 9.020 -0.983 5.684 1.00 22.21 H new ATOM 0 HB2 ALA A 4 10.477 -2.005 5.697 1.00 22.21 H new ATOM 0 HB3 ALA A 4 10.549 -0.362 5.018 1.00 22.21 H new ATOM 55 N LEU A 5 9.439 0.173 2.384 1.00 11.15 N ATOM 56 CA LEU A 5 8.796 1.193 1.572 1.00 32.32 C ATOM 57 C LEU A 5 8.206 0.543 0.320 1.00 53.54 C ATOM 58 O LEU A 5 7.182 0.993 -0.193 1.00 52.00 O ATOM 59 CB LEU A 5 9.771 2.332 1.272 1.00 3.14 C ATOM 60 CG LEU A 5 10.488 2.939 2.481 1.00 73.04 C ATOM 61 CD1 LEU A 5 11.798 3.608 2.063 1.00 64.41 C ATOM 62 CD2 LEU A 5 9.569 3.900 3.237 1.00 73.22 C ATOM 0 H LEU A 5 10.449 0.280 2.482 1.00 11.15 H new ATOM 0 HA LEU A 5 7.968 1.648 2.116 1.00 32.32 H new ATOM 0 HB2 LEU A 5 10.524 1.965 0.575 1.00 3.14 H new ATOM 0 HB3 LEU A 5 9.225 3.126 0.762 1.00 3.14 H new ATOM 0 HG LEU A 5 10.744 2.132 3.167 1.00 73.04 H new ATOM 0 HD11 LEU A 5 12.287 4.031 2.941 1.00 64.41 H new ATOM 0 HD12 LEU A 5 12.454 2.868 1.603 1.00 64.41 H new ATOM 0 HD13 LEU A 5 11.588 4.402 1.347 1.00 64.41 H new ATOM 0 HD21 LEU A 5 10.102 4.317 4.091 1.00 73.22 H new ATOM 0 HD22 LEU A 5 9.260 4.707 2.572 1.00 73.22 H new ATOM 0 HD23 LEU A 5 8.688 3.362 3.587 1.00 73.22 H new ATOM 74 N GLU A 6 8.875 -0.505 -0.136 1.00 54.02 N ATOM 75 CA GLU A 6 8.429 -1.222 -1.319 1.00 33.21 C ATOM 76 C GLU A 6 7.160 -2.020 -1.009 1.00 42.14 C ATOM 77 O GLU A 6 6.251 -2.092 -1.835 1.00 10.54 O ATOM 78 CB GLU A 6 9.533 -2.134 -1.857 1.00 10.12 C ATOM 79 CG GLU A 6 9.519 -2.169 -3.387 1.00 11.11 C ATOM 80 CD GLU A 6 9.801 -3.581 -3.905 1.00 10.41 C ATOM 81 OE1 GLU A 6 8.829 -4.363 -3.978 1.00 31.54 O ATOM 82 OE2 GLU A 6 10.982 -3.844 -4.218 1.00 2.10 O ATOM 0 H GLU A 6 9.723 -0.876 0.292 1.00 54.02 H new ATOM 0 HA GLU A 6 8.196 -0.493 -2.095 1.00 33.21 H new ATOM 0 HB2 GLU A 6 10.503 -1.782 -1.507 1.00 10.12 H new ATOM 0 HB3 GLU A 6 9.399 -3.142 -1.465 1.00 10.12 H new ATOM 0 HG2 GLU A 6 8.550 -1.830 -3.753 1.00 11.11 H new ATOM 0 HG3 GLU A 6 10.267 -1.478 -3.777 1.00 11.11 H new ATOM 89 N LYS A 7 7.140 -2.599 0.182 1.00 43.13 N ATOM 90 CA LYS A 7 5.998 -3.389 0.611 1.00 64.14 C ATOM 91 C LYS A 7 4.841 -2.454 0.968 1.00 45.42 C ATOM 92 O LYS A 7 3.677 -2.842 0.887 1.00 12.02 O ATOM 93 CB LYS A 7 6.397 -4.335 1.744 1.00 62.51 C ATOM 94 CG LYS A 7 6.074 -5.788 1.387 1.00 51.02 C ATOM 95 CD LYS A 7 6.344 -6.717 2.572 1.00 61.15 C ATOM 96 CE LYS A 7 5.173 -7.677 2.794 1.00 53.54 C ATOM 97 NZ LYS A 7 5.403 -8.506 3.997 1.00 30.43 N ATOM 0 H LYS A 7 7.896 -2.537 0.864 1.00 43.13 H new ATOM 0 HA LYS A 7 5.651 -4.029 -0.200 1.00 64.14 H new ATOM 0 HB2 LYS A 7 7.463 -4.235 1.947 1.00 62.51 H new ATOM 0 HB3 LYS A 7 5.871 -4.056 2.657 1.00 62.51 H new ATOM 0 HG2 LYS A 7 5.029 -5.869 1.088 1.00 51.02 H new ATOM 0 HG3 LYS A 7 6.675 -6.099 0.533 1.00 51.02 H new ATOM 0 HD2 LYS A 7 7.256 -7.286 2.392 1.00 61.15 H new ATOM 0 HD3 LYS A 7 6.510 -6.125 3.472 1.00 61.15 H new ATOM 0 HE2 LYS A 7 4.248 -7.112 2.906 1.00 53.54 H new ATOM 0 HE3 LYS A 7 5.051 -8.318 1.921 1.00 53.54 H new ATOM 0 HZ1 LYS A 7 4.599 -9.152 4.133 1.00 30.43 H new ATOM 0 HZ2 LYS A 7 6.275 -9.060 3.875 1.00 30.43 H new ATOM 0 HZ3 LYS A 7 5.497 -7.890 4.830 1.00 30.43 H new ATOM 111 N GLU A 8 5.203 -1.240 1.356 1.00 64.12 N ATOM 112 CA GLU A 8 4.210 -0.246 1.726 1.00 11.52 C ATOM 113 C GLU A 8 3.254 0.011 0.559 1.00 64.34 C ATOM 114 O GLU A 8 2.037 -0.016 0.730 1.00 31.04 O ATOM 115 CB GLU A 8 4.877 1.052 2.184 1.00 3.22 C ATOM 116 CG GLU A 8 5.043 1.077 3.704 1.00 32.31 C ATOM 117 CD GLU A 8 4.153 2.149 4.336 1.00 11.33 C ATOM 118 OE1 GLU A 8 4.449 3.342 4.105 1.00 62.33 O ATOM 119 OE2 GLU A 8 3.196 1.753 5.035 1.00 74.22 O ATOM 0 H GLU A 8 6.170 -0.922 1.422 1.00 64.12 H new ATOM 0 HA GLU A 8 3.632 -0.634 2.565 1.00 11.52 H new ATOM 0 HB2 GLU A 8 5.852 1.152 1.707 1.00 3.22 H new ATOM 0 HB3 GLU A 8 4.277 1.905 1.866 1.00 3.22 H new ATOM 0 HG2 GLU A 8 4.791 0.100 4.117 1.00 32.31 H new ATOM 0 HG3 GLU A 8 6.086 1.270 3.956 1.00 32.31 H new ATOM 126 N ILE A 9 3.843 0.252 -0.603 1.00 42.23 N ATOM 127 CA ILE A 9 3.059 0.513 -1.800 1.00 5.34 C ATOM 128 C ILE A 9 2.097 -0.652 -2.038 1.00 64.23 C ATOM 129 O ILE A 9 1.032 -0.472 -2.626 1.00 45.12 O ATOM 130 CB ILE A 9 3.978 0.806 -2.988 1.00 12.31 C ATOM 131 CG1 ILE A 9 4.644 -0.475 -3.495 1.00 51.12 C ATOM 132 CG2 ILE A 9 5.004 1.885 -2.636 1.00 53.11 C ATOM 133 CD1 ILE A 9 4.152 -0.830 -4.900 1.00 32.41 C ATOM 0 H ILE A 9 4.853 0.272 -0.742 1.00 42.23 H new ATOM 0 HA ILE A 9 2.450 1.407 -1.670 1.00 5.34 H new ATOM 0 HB ILE A 9 3.368 1.196 -3.803 1.00 12.31 H new ATOM 0 HG12 ILE A 9 5.726 -0.346 -3.507 1.00 51.12 H new ATOM 0 HG13 ILE A 9 4.428 -1.296 -2.812 1.00 51.12 H new ATOM 0 HG21 ILE A 9 5.644 2.074 -3.498 1.00 53.11 H new ATOM 0 HG22 ILE A 9 4.486 2.804 -2.361 1.00 53.11 H new ATOM 0 HG23 ILE A 9 5.614 1.548 -1.798 1.00 53.11 H new ATOM 0 HD11 ILE A 9 4.641 -1.744 -5.237 1.00 32.41 H new ATOM 0 HD12 ILE A 9 3.073 -0.982 -4.880 1.00 32.41 H new ATOM 0 HD13 ILE A 9 4.391 -0.017 -5.586 1.00 32.41 H new ATOM 145 N ALA A 10 2.507 -1.821 -1.568 1.00 73.23 N ATOM 146 CA ALA A 10 1.695 -3.016 -1.723 1.00 71.34 C ATOM 147 C ALA A 10 0.463 -2.911 -0.820 1.00 3.33 C ATOM 148 O ALA A 10 -0.610 -3.399 -1.170 1.00 72.31 O ATOM 149 CB ALA A 10 2.541 -4.253 -1.413 1.00 54.50 C ATOM 0 H ALA A 10 3.391 -1.966 -1.080 1.00 73.23 H new ATOM 0 HA ALA A 10 1.344 -3.110 -2.751 1.00 71.34 H new ATOM 0 HB1 ALA A 10 1.931 -5.149 -1.529 1.00 54.50 H new ATOM 0 HB2 ALA A 10 3.386 -4.297 -2.100 1.00 54.50 H new ATOM 0 HB3 ALA A 10 2.909 -4.195 -0.389 1.00 54.50 H new ATOM 155 N ALA A 11 0.660 -2.270 0.323 1.00 61.42 N ATOM 156 CA ALA A 11 -0.420 -2.095 1.277 1.00 35.35 C ATOM 157 C ALA A 11 -1.355 -0.989 0.786 1.00 72.02 C ATOM 158 O ALA A 11 -2.539 -1.230 0.551 1.00 33.02 O ATOM 159 CB ALA A 11 0.164 -1.793 2.660 1.00 41.02 C ATOM 0 H ALA A 11 1.552 -1.866 0.609 1.00 61.42 H new ATOM 0 HA ALA A 11 -1.007 -3.009 1.363 1.00 35.35 H new ATOM 0 HB1 ALA A 11 -0.647 -1.662 3.377 1.00 41.02 H new ATOM 0 HB2 ALA A 11 0.797 -2.622 2.977 1.00 41.02 H new ATOM 0 HB3 ALA A 11 0.758 -0.880 2.613 1.00 41.02 H new ATOM 165 N LEU A 12 -0.790 0.201 0.643 1.00 30.12 N ATOM 166 CA LEU A 12 -1.559 1.344 0.183 1.00 0.20 C ATOM 167 C LEU A 12 -2.367 0.946 -1.053 1.00 2.12 C ATOM 168 O LEU A 12 -3.557 1.244 -1.143 1.00 71.24 O ATOM 169 CB LEU A 12 -0.643 2.549 -0.043 1.00 13.23 C ATOM 170 CG LEU A 12 -0.159 3.269 1.217 1.00 23.51 C ATOM 171 CD1 LEU A 12 0.163 2.270 2.330 1.00 31.54 C ATOM 172 CD2 LEU A 12 1.030 4.181 0.905 1.00 70.11 C ATOM 0 H LEU A 12 0.192 0.398 0.838 1.00 30.12 H new ATOM 0 HA LEU A 12 -2.274 1.654 0.945 1.00 0.20 H new ATOM 0 HB2 LEU A 12 0.230 2.217 -0.605 1.00 13.23 H new ATOM 0 HB3 LEU A 12 -1.170 3.269 -0.669 1.00 13.23 H new ATOM 0 HG LEU A 12 -0.967 3.905 1.578 1.00 23.51 H new ATOM 0 HD11 LEU A 12 0.505 2.808 3.214 1.00 31.54 H new ATOM 0 HD12 LEU A 12 -0.732 1.699 2.576 1.00 31.54 H new ATOM 0 HD13 LEU A 12 0.946 1.590 1.994 1.00 31.54 H new ATOM 0 HD21 LEU A 12 1.354 4.681 1.818 1.00 70.11 H new ATOM 0 HD22 LEU A 12 1.851 3.585 0.506 1.00 70.11 H new ATOM 0 HD23 LEU A 12 0.733 4.928 0.169 1.00 70.11 H new ATOM 184 N GLU A 13 -1.688 0.279 -1.975 1.00 11.44 N ATOM 185 CA GLU A 13 -2.328 -0.162 -3.203 1.00 34.53 C ATOM 186 C GLU A 13 -3.530 -1.054 -2.883 1.00 51.11 C ATOM 187 O GLU A 13 -4.537 -1.023 -3.589 1.00 2.31 O ATOM 188 CB GLU A 13 -1.333 -0.888 -4.110 1.00 33.31 C ATOM 189 CG GLU A 13 -2.036 -1.476 -5.335 1.00 63.43 C ATOM 190 CD GLU A 13 -1.113 -1.460 -6.556 1.00 14.42 C ATOM 191 OE1 GLU A 13 -0.266 -0.544 -6.615 1.00 3.43 O ATOM 192 OE2 GLU A 13 -1.278 -2.365 -7.403 1.00 24.33 O ATOM 0 H GLU A 13 -0.701 0.033 -1.896 1.00 11.44 H new ATOM 0 HA GLU A 13 -2.684 0.717 -3.740 1.00 34.53 H new ATOM 0 HB2 GLU A 13 -0.555 -0.195 -4.430 1.00 33.31 H new ATOM 0 HB3 GLU A 13 -0.841 -1.684 -3.552 1.00 33.31 H new ATOM 0 HG2 GLU A 13 -2.348 -2.499 -5.124 1.00 63.43 H new ATOM 0 HG3 GLU A 13 -2.939 -0.905 -5.550 1.00 63.43 H new ATOM 199 N LYS A 14 -3.385 -1.829 -1.818 1.00 24.51 N ATOM 200 CA LYS A 14 -4.446 -2.728 -1.396 1.00 61.21 C ATOM 201 C LYS A 14 -5.623 -1.907 -0.864 1.00 43.44 C ATOM 202 O LYS A 14 -6.780 -2.258 -1.089 1.00 62.43 O ATOM 203 CB LYS A 14 -3.911 -3.755 -0.396 1.00 1.33 C ATOM 204 CG LYS A 14 -4.620 -5.100 -0.560 1.00 72.34 C ATOM 205 CD LYS A 14 -3.710 -6.256 -0.138 1.00 2.03 C ATOM 206 CE LYS A 14 -4.138 -6.824 1.217 1.00 40.44 C ATOM 207 NZ LYS A 14 -2.952 -7.160 2.036 1.00 44.54 N ATOM 0 H LYS A 14 -2.549 -1.853 -1.235 1.00 24.51 H new ATOM 0 HA LYS A 14 -4.816 -3.305 -2.243 1.00 61.21 H new ATOM 0 HB2 LYS A 14 -2.839 -3.885 -0.541 1.00 1.33 H new ATOM 0 HB3 LYS A 14 -4.053 -3.387 0.620 1.00 1.33 H new ATOM 0 HG2 LYS A 14 -5.530 -5.111 0.040 1.00 72.34 H new ATOM 0 HG3 LYS A 14 -4.922 -5.231 -1.599 1.00 72.34 H new ATOM 0 HD2 LYS A 14 -3.741 -7.042 -0.892 1.00 2.03 H new ATOM 0 HD3 LYS A 14 -2.678 -5.909 -0.082 1.00 2.03 H new ATOM 0 HE2 LYS A 14 -4.757 -6.097 1.743 1.00 40.44 H new ATOM 0 HE3 LYS A 14 -4.749 -7.715 1.068 1.00 40.44 H new ATOM 0 HZ1 LYS A 14 -3.260 -7.544 2.952 1.00 44.54 H new ATOM 0 HZ2 LYS A 14 -2.377 -7.870 1.539 1.00 44.54 H new ATOM 0 HZ3 LYS A 14 -2.385 -6.303 2.193 1.00 44.54 H new ATOM 221 N GLU A 15 -5.286 -0.829 -0.171 1.00 61.11 N ATOM 222 CA GLU A 15 -6.300 0.044 0.393 1.00 13.20 C ATOM 223 C GLU A 15 -7.209 0.586 -0.712 1.00 13.54 C ATOM 224 O GLU A 15 -8.430 0.456 -0.636 1.00 64.04 O ATOM 225 CB GLU A 15 -5.661 1.185 1.187 1.00 32.10 C ATOM 226 CG GLU A 15 -5.764 0.931 2.692 1.00 71.30 C ATOM 227 CD GLU A 15 -4.956 1.965 3.480 1.00 52.21 C ATOM 228 OE1 GLU A 15 -3.790 2.189 3.091 1.00 41.03 O ATOM 229 OE2 GLU A 15 -5.525 2.508 4.452 1.00 4.24 O ATOM 0 H GLU A 15 -4.325 -0.541 0.012 1.00 61.11 H new ATOM 0 HA GLU A 15 -6.909 -0.538 1.084 1.00 13.20 H new ATOM 0 HB2 GLU A 15 -4.614 1.288 0.903 1.00 32.10 H new ATOM 0 HB3 GLU A 15 -6.153 2.125 0.939 1.00 32.10 H new ATOM 0 HG2 GLU A 15 -6.809 0.969 3.000 1.00 71.30 H new ATOM 0 HG3 GLU A 15 -5.401 -0.071 2.921 1.00 71.30 H new ATOM 236 N ILE A 16 -6.578 1.184 -1.712 1.00 11.14 N ATOM 237 CA ILE A 16 -7.314 1.747 -2.831 1.00 73.00 C ATOM 238 C ILE A 16 -8.021 0.621 -3.589 1.00 44.30 C ATOM 239 O ILE A 16 -9.052 0.844 -4.220 1.00 53.54 O ATOM 240 CB ILE A 16 -6.391 2.594 -3.708 1.00 1.32 C ATOM 241 CG1 ILE A 16 -7.185 3.333 -4.787 1.00 41.45 C ATOM 242 CG2 ILE A 16 -5.268 1.743 -4.305 1.00 31.15 C ATOM 243 CD1 ILE A 16 -8.003 4.476 -4.182 1.00 63.15 C ATOM 0 H ILE A 16 -5.565 1.291 -1.770 1.00 11.14 H new ATOM 0 HA ILE A 16 -8.088 2.427 -2.475 1.00 73.00 H new ATOM 0 HB ILE A 16 -5.922 3.350 -3.078 1.00 1.32 H new ATOM 0 HG12 ILE A 16 -6.502 3.728 -5.539 1.00 41.45 H new ATOM 0 HG13 ILE A 16 -7.850 2.635 -5.296 1.00 41.45 H new ATOM 0 HG21 ILE A 16 -4.626 2.370 -4.924 1.00 31.15 H new ATOM 0 HG22 ILE A 16 -4.678 1.303 -3.501 1.00 31.15 H new ATOM 0 HG23 ILE A 16 -5.698 0.949 -4.916 1.00 31.15 H new ATOM 0 HD11 ILE A 16 -8.557 4.984 -4.971 1.00 63.15 H new ATOM 0 HD12 ILE A 16 -8.702 4.075 -3.448 1.00 63.15 H new ATOM 0 HD13 ILE A 16 -7.333 5.185 -3.695 1.00 63.15 H new ATOM 255 N ALA A 17 -7.435 -0.564 -3.503 1.00 74.41 N ATOM 256 CA ALA A 17 -7.996 -1.726 -4.174 1.00 21.14 C ATOM 257 C ALA A 17 -9.411 -1.979 -3.650 1.00 11.44 C ATOM 258 O ALA A 17 -10.274 -2.455 -4.386 1.00 3.51 O ATOM 259 CB ALA A 17 -7.074 -2.930 -3.965 1.00 3.33 C ATOM 0 H ALA A 17 -6.578 -0.745 -2.980 1.00 74.41 H new ATOM 0 HA ALA A 17 -8.068 -1.551 -5.248 1.00 21.14 H new ATOM 0 HB1 ALA A 17 -7.494 -3.801 -4.468 1.00 3.33 H new ATOM 0 HB2 ALA A 17 -6.090 -2.711 -4.380 1.00 3.33 H new ATOM 0 HB3 ALA A 17 -6.981 -3.136 -2.899 1.00 3.33 H new ATOM 265 N ALA A 18 -9.606 -1.649 -2.382 1.00 15.42 N ATOM 266 CA ALA A 18 -10.902 -1.833 -1.751 1.00 40.11 C ATOM 267 C ALA A 18 -11.873 -0.770 -2.271 1.00 34.43 C ATOM 268 O ALA A 18 -13.069 -1.027 -2.398 1.00 74.21 O ATOM 269 CB ALA A 18 -10.742 -1.784 -0.231 1.00 22.13 C ATOM 0 H ALA A 18 -8.888 -1.255 -1.774 1.00 15.42 H new ATOM 0 HA ALA A 18 -11.316 -2.809 -2.003 1.00 40.11 H new ATOM 0 HB1 ALA A 18 -11.714 -1.922 0.242 1.00 22.13 H new ATOM 0 HB2 ALA A 18 -10.067 -2.577 0.090 1.00 22.13 H new ATOM 0 HB3 ALA A 18 -10.331 -0.818 0.061 1.00 22.13 H new ATOM 275 N LEU A 19 -11.322 0.400 -2.555 1.00 30.22 N ATOM 276 CA LEU A 19 -12.125 1.503 -3.057 1.00 63.50 C ATOM 277 C LEU A 19 -12.672 1.142 -4.439 1.00 74.55 C ATOM 278 O LEU A 19 -13.885 1.085 -4.634 1.00 75.40 O ATOM 279 CB LEU A 19 -11.320 2.804 -3.035 1.00 63.21 C ATOM 280 CG LEU A 19 -11.946 3.991 -3.769 1.00 43.51 C ATOM 281 CD1 LEU A 19 -13.448 4.077 -3.495 1.00 72.31 C ATOM 282 CD2 LEU A 19 -11.225 5.295 -3.419 1.00 44.44 C ATOM 0 H LEU A 19 -10.329 0.609 -2.447 1.00 30.22 H new ATOM 0 HA LEU A 19 -12.984 1.675 -2.409 1.00 63.50 H new ATOM 0 HB2 LEU A 19 -11.157 3.090 -1.996 1.00 63.21 H new ATOM 0 HB3 LEU A 19 -10.340 2.609 -3.470 1.00 63.21 H new ATOM 0 HG LEU A 19 -11.823 3.832 -4.840 1.00 43.51 H new ATOM 0 HD11 LEU A 19 -13.867 4.930 -4.029 1.00 72.31 H new ATOM 0 HD12 LEU A 19 -13.933 3.162 -3.835 1.00 72.31 H new ATOM 0 HD13 LEU A 19 -13.616 4.201 -2.425 1.00 72.31 H new ATOM 0 HD21 LEU A 19 -11.690 6.123 -3.954 1.00 44.44 H new ATOM 0 HD22 LEU A 19 -11.294 5.472 -2.346 1.00 44.44 H new ATOM 0 HD23 LEU A 19 -10.177 5.220 -3.707 1.00 44.44 H new ATOM 294 N GLU A 20 -11.752 0.906 -5.362 1.00 41.52 N ATOM 295 CA GLU A 20 -12.127 0.552 -6.720 1.00 41.31 C ATOM 296 C GLU A 20 -13.107 -0.623 -6.711 1.00 62.44 C ATOM 297 O GLU A 20 -14.202 -0.527 -7.260 1.00 52.13 O ATOM 298 CB GLU A 20 -10.893 0.230 -7.564 1.00 42.02 C ATOM 299 CG GLU A 20 -11.263 0.074 -9.040 1.00 54.33 C ATOM 300 CD GLU A 20 -11.205 -1.394 -9.467 1.00 63.14 C ATOM 301 OE1 GLU A 20 -10.359 -2.118 -8.898 1.00 51.14 O ATOM 302 OE2 GLU A 20 -12.007 -1.760 -10.354 1.00 74.11 O ATOM 0 H GLU A 20 -10.747 0.953 -5.196 1.00 41.52 H new ATOM 0 HA GLU A 20 -12.623 1.410 -7.174 1.00 41.31 H new ATOM 0 HB2 GLU A 20 -10.155 1.024 -7.453 1.00 42.02 H new ATOM 0 HB3 GLU A 20 -10.430 -0.688 -7.202 1.00 42.02 H new ATOM 0 HG2 GLU A 20 -12.265 0.467 -9.211 1.00 54.33 H new ATOM 0 HG3 GLU A 20 -10.581 0.662 -9.654 1.00 54.33 H new ATOM 309 N LYS A 21 -12.675 -1.706 -6.080 1.00 54.30 N ATOM 310 CA LYS A 21 -13.501 -2.899 -5.991 1.00 44.21 C ATOM 311 C LYS A 21 -13.803 -3.410 -7.402 1.00 31.41 C ATOM 312 O LYS A 21 -13.560 -2.712 -8.385 1.00 14.24 O ATOM 313 CB LYS A 21 -14.752 -2.624 -5.155 1.00 45.05 C ATOM 314 CG LYS A 21 -14.791 -3.520 -3.916 1.00 12.55 C ATOM 315 CD LYS A 21 -16.221 -3.964 -3.605 1.00 53.54 C ATOM 316 CE LYS A 21 -16.657 -3.481 -2.220 1.00 61.02 C ATOM 317 NZ LYS A 21 -17.365 -4.559 -1.494 1.00 24.31 N ATOM 0 H LYS A 21 -11.765 -1.782 -5.626 1.00 54.30 H new ATOM 0 HA LYS A 21 -12.968 -3.694 -5.470 1.00 44.21 H new ATOM 0 HB2 LYS A 21 -14.768 -1.577 -4.852 1.00 45.05 H new ATOM 0 HB3 LYS A 21 -15.643 -2.795 -5.760 1.00 45.05 H new ATOM 0 HG2 LYS A 21 -14.161 -4.395 -4.076 1.00 12.55 H new ATOM 0 HG3 LYS A 21 -14.379 -2.983 -3.061 1.00 12.55 H new ATOM 0 HD2 LYS A 21 -16.900 -3.571 -4.361 1.00 53.54 H new ATOM 0 HD3 LYS A 21 -16.286 -5.051 -3.652 1.00 53.54 H new ATOM 0 HE2 LYS A 21 -15.785 -3.162 -1.649 1.00 61.02 H new ATOM 0 HE3 LYS A 21 -17.309 -2.613 -2.320 1.00 61.02 H new ATOM 0 HZ1 LYS A 21 -17.654 -4.214 -0.556 1.00 24.31 H new ATOM 0 HZ2 LYS A 21 -18.208 -4.845 -2.032 1.00 24.31 H new ATOM 0 HZ3 LYS A 21 -16.732 -5.376 -1.382 1.00 24.31 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 16.799 7.475 -3.510 1.00 74.23 N ATOM 333 CA LYS B 1 17.011 6.097 -3.101 1.00 33.33 C ATOM 334 C LYS B 1 16.017 5.739 -1.993 1.00 1.21 C ATOM 335 O LYS B 1 15.380 4.689 -2.042 1.00 75.34 O ATOM 336 CB LYS B 1 18.473 5.873 -2.710 1.00 53.31 C ATOM 337 CG LYS B 1 19.078 7.139 -2.102 1.00 22.14 C ATOM 338 CD LYS B 1 19.789 7.975 -3.168 1.00 62.50 C ATOM 339 CE LYS B 1 19.522 9.467 -2.963 1.00 43.32 C ATOM 340 NZ LYS B 1 20.396 10.010 -1.900 1.00 52.31 N ATOM 0 H1 LYS B 1 17.495 7.732 -4.239 1.00 74.23 H new ATOM 0 H2 LYS B 1 15.839 7.579 -3.896 1.00 74.23 H new ATOM 0 H3 LYS B 1 16.911 8.102 -2.688 1.00 74.23 H new ATOM 0 HA LYS B 1 16.820 5.419 -3.933 1.00 33.33 H new ATOM 0 HB2 LYS B 1 18.540 5.054 -1.994 1.00 53.31 H new ATOM 0 HB3 LYS B 1 19.047 5.577 -3.588 1.00 53.31 H new ATOM 0 HG2 LYS B 1 18.293 7.732 -1.634 1.00 22.14 H new ATOM 0 HG3 LYS B 1 19.784 6.868 -1.317 1.00 22.14 H new ATOM 0 HD2 LYS B 1 20.862 7.785 -3.128 1.00 62.50 H new ATOM 0 HD3 LYS B 1 19.448 7.674 -4.159 1.00 62.50 H new ATOM 0 HE2 LYS B 1 19.696 10.005 -3.895 1.00 43.32 H new ATOM 0 HE3 LYS B 1 18.477 9.622 -2.696 1.00 43.32 H new ATOM 0 HZ1 LYS B 1 20.201 11.024 -1.774 1.00 52.31 H new ATOM 0 HZ2 LYS B 1 20.210 9.509 -1.008 1.00 52.31 H new ATOM 0 HZ3 LYS B 1 21.392 9.880 -2.169 1.00 52.31 H new ATOM 354 N ILE B 2 15.918 6.634 -1.021 1.00 73.44 N ATOM 355 CA ILE B 2 15.013 6.425 0.097 1.00 14.04 C ATOM 356 C ILE B 2 13.733 7.232 -0.132 1.00 73.15 C ATOM 357 O ILE B 2 12.640 6.779 0.208 1.00 64.02 O ATOM 358 CB ILE B 2 15.713 6.745 1.420 1.00 73.54 C ATOM 359 CG1 ILE B 2 16.462 8.076 1.336 1.00 73.42 C ATOM 360 CG2 ILE B 2 16.629 5.595 1.845 1.00 15.01 C ATOM 361 CD1 ILE B 2 16.546 8.745 2.709 1.00 70.21 C ATOM 0 H ILE B 2 16.449 7.504 -0.984 1.00 73.44 H new ATOM 0 HA ILE B 2 14.723 5.376 0.162 1.00 14.04 H new ATOM 0 HB ILE B 2 14.953 6.854 2.193 1.00 73.54 H new ATOM 0 HG12 ILE B 2 17.466 7.908 0.947 1.00 73.42 H new ATOM 0 HG13 ILE B 2 15.955 8.739 0.635 1.00 73.42 H new ATOM 0 HG21 ILE B 2 17.115 5.846 2.788 1.00 15.01 H new ATOM 0 HG22 ILE B 2 16.039 4.687 1.972 1.00 15.01 H new ATOM 0 HG23 ILE B 2 17.387 5.431 1.079 1.00 15.01 H new ATOM 0 HD11 ILE B 2 17.083 9.689 2.621 1.00 70.21 H new ATOM 0 HD12 ILE B 2 15.540 8.933 3.084 1.00 70.21 H new ATOM 0 HD13 ILE B 2 17.075 8.090 3.401 1.00 70.21 H new ATOM 373 N ALA B 3 13.910 8.413 -0.705 1.00 72.11 N ATOM 374 CA ALA B 3 12.783 9.287 -0.983 1.00 62.11 C ATOM 375 C ALA B 3 11.969 8.709 -2.142 1.00 73.34 C ATOM 376 O ALA B 3 10.749 8.866 -2.188 1.00 65.43 O ATOM 377 CB ALA B 3 13.292 10.700 -1.276 1.00 44.12 C ATOM 0 H ALA B 3 14.817 8.785 -0.985 1.00 72.11 H new ATOM 0 HA ALA B 3 12.124 9.351 -0.117 1.00 62.11 H new ATOM 0 HB1 ALA B 3 12.446 11.355 -1.485 1.00 44.12 H new ATOM 0 HB2 ALA B 3 13.838 11.077 -0.411 1.00 44.12 H new ATOM 0 HB3 ALA B 3 13.954 10.676 -2.141 1.00 44.12 H new ATOM 383 N ALA B 4 12.675 8.052 -3.050 1.00 4.31 N ATOM 384 CA ALA B 4 12.034 7.450 -4.207 1.00 54.01 C ATOM 385 C ALA B 4 10.822 6.638 -3.746 1.00 71.31 C ATOM 386 O ALA B 4 9.698 6.896 -4.173 1.00 52.54 O ATOM 387 CB ALA B 4 13.051 6.599 -4.970 1.00 33.04 C ATOM 0 H ALA B 4 13.686 7.923 -3.008 1.00 4.31 H new ATOM 0 HA ALA B 4 11.676 8.219 -4.891 1.00 54.01 H new ATOM 0 HB1 ALA B 4 12.570 6.148 -5.838 1.00 33.04 H new ATOM 0 HB2 ALA B 4 13.877 7.228 -5.300 1.00 33.04 H new ATOM 0 HB3 ALA B 4 13.431 5.814 -4.317 1.00 33.04 H new ATOM 393 N LEU B 5 11.091 5.672 -2.880 1.00 64.13 N ATOM 394 CA LEU B 5 10.037 4.820 -2.357 1.00 22.22 C ATOM 395 C LEU B 5 9.040 5.674 -1.571 1.00 63.21 C ATOM 396 O LEU B 5 7.846 5.381 -1.553 1.00 21.31 O ATOM 397 CB LEU B 5 10.633 3.667 -1.546 1.00 30.43 C ATOM 398 CG LEU B 5 11.792 2.915 -2.202 1.00 72.40 C ATOM 399 CD1 LEU B 5 12.912 2.647 -1.194 1.00 53.54 C ATOM 400 CD2 LEU B 5 11.303 1.628 -2.870 1.00 4.21 C ATOM 0 H LEU B 5 12.024 5.460 -2.527 1.00 64.13 H new ATOM 0 HA LEU B 5 9.484 4.353 -3.172 1.00 22.22 H new ATOM 0 HB2 LEU B 5 10.977 4.061 -0.590 1.00 30.43 H new ATOM 0 HB3 LEU B 5 9.839 2.953 -1.329 1.00 30.43 H new ATOM 0 HG LEU B 5 12.208 3.547 -2.986 1.00 72.40 H new ATOM 0 HD11 LEU B 5 13.724 2.111 -1.686 1.00 53.54 H new ATOM 0 HD12 LEU B 5 13.286 3.594 -0.805 1.00 53.54 H new ATOM 0 HD13 LEU B 5 12.525 2.044 -0.372 1.00 53.54 H new ATOM 0 HD21 LEU B 5 12.147 1.113 -3.329 1.00 4.21 H new ATOM 0 HD22 LEU B 5 10.846 0.981 -2.122 1.00 4.21 H new ATOM 0 HD23 LEU B 5 10.567 1.873 -3.636 1.00 4.21 H new ATOM 412 N LYS B 6 9.568 6.714 -0.941 1.00 74.43 N ATOM 413 CA LYS B 6 8.739 7.612 -0.155 1.00 61.34 C ATOM 414 C LYS B 6 7.741 8.315 -1.078 1.00 31.23 C ATOM 415 O LYS B 6 6.629 8.637 -0.662 1.00 53.24 O ATOM 416 CB LYS B 6 9.610 8.573 0.655 1.00 5.14 C ATOM 417 CG LYS B 6 8.835 9.148 1.842 1.00 42.11 C ATOM 418 CD LYS B 6 8.757 8.135 2.987 1.00 0.24 C ATOM 419 CE LYS B 6 9.130 8.786 4.321 1.00 74.02 C ATOM 420 NZ LYS B 6 8.318 8.216 5.420 1.00 65.25 N ATOM 0 H LYS B 6 10.559 6.954 -0.959 1.00 74.43 H new ATOM 0 HA LYS B 6 8.157 7.052 0.577 1.00 61.34 H new ATOM 0 HB2 LYS B 6 10.497 8.051 1.014 1.00 5.14 H new ATOM 0 HB3 LYS B 6 9.955 9.384 0.014 1.00 5.14 H new ATOM 0 HG2 LYS B 6 9.320 10.060 2.190 1.00 42.11 H new ATOM 0 HG3 LYS B 6 7.829 9.423 1.525 1.00 42.11 H new ATOM 0 HD2 LYS B 6 7.749 7.726 3.047 1.00 0.24 H new ATOM 0 HD3 LYS B 6 9.428 7.300 2.785 1.00 0.24 H new ATOM 0 HE2 LYS B 6 10.189 8.630 4.525 1.00 74.02 H new ATOM 0 HE3 LYS B 6 8.971 9.863 4.264 1.00 74.02 H new ATOM 0 HZ1 LYS B 6 8.583 8.668 6.318 1.00 65.25 H new ATOM 0 HZ2 LYS B 6 7.310 8.386 5.231 1.00 65.25 H new ATOM 0 HZ3 LYS B 6 8.490 7.192 5.484 1.00 65.25 H new ATOM 434 N GLU B 7 8.174 8.531 -2.311 1.00 22.32 N ATOM 435 CA GLU B 7 7.331 9.190 -3.295 1.00 22.23 C ATOM 436 C GLU B 7 6.292 8.210 -3.844 1.00 11.34 C ATOM 437 O GLU B 7 5.186 8.611 -4.205 1.00 3.15 O ATOM 438 CB GLU B 7 8.173 9.788 -4.424 1.00 21.31 C ATOM 439 CG GLU B 7 8.252 11.311 -4.302 1.00 62.42 C ATOM 440 CD GLU B 7 9.109 11.906 -5.420 1.00 3.14 C ATOM 441 OE1 GLU B 7 8.595 11.969 -6.557 1.00 52.11 O ATOM 442 OE2 GLU B 7 10.261 12.285 -5.113 1.00 1.34 O ATOM 0 H GLU B 7 9.097 8.262 -2.652 1.00 22.32 H new ATOM 0 HA GLU B 7 6.805 10.010 -2.806 1.00 22.23 H new ATOM 0 HB2 GLU B 7 9.177 9.365 -4.397 1.00 21.31 H new ATOM 0 HB3 GLU B 7 7.740 9.519 -5.387 1.00 21.31 H new ATOM 0 HG2 GLU B 7 7.249 11.735 -4.343 1.00 62.42 H new ATOM 0 HG3 GLU B 7 8.673 11.581 -3.333 1.00 62.42 H new ATOM 449 N LYS B 8 6.683 6.946 -3.891 1.00 23.40 N ATOM 450 CA LYS B 8 5.800 5.907 -4.390 1.00 50.25 C ATOM 451 C LYS B 8 4.689 5.653 -3.368 1.00 4.45 C ATOM 452 O LYS B 8 3.508 5.714 -3.703 1.00 13.15 O ATOM 453 CB LYS B 8 6.598 4.654 -4.754 1.00 73.54 C ATOM 454 CG LYS B 8 7.353 4.848 -6.071 1.00 54.14 C ATOM 455 CD LYS B 8 8.455 3.799 -6.232 1.00 71.43 C ATOM 456 CE LYS B 8 8.956 3.747 -7.676 1.00 22.33 C ATOM 457 NZ LYS B 8 10.270 4.417 -7.793 1.00 3.13 N ATOM 0 H LYS B 8 7.601 6.617 -3.591 1.00 23.40 H new ATOM 0 HA LYS B 8 5.318 6.229 -5.313 1.00 50.25 H new ATOM 0 HB2 LYS B 8 7.304 4.424 -3.956 1.00 73.54 H new ATOM 0 HB3 LYS B 8 5.924 3.801 -4.839 1.00 73.54 H new ATOM 0 HG2 LYS B 8 6.657 4.780 -6.907 1.00 54.14 H new ATOM 0 HG3 LYS B 8 7.789 5.846 -6.100 1.00 54.14 H new ATOM 0 HD2 LYS B 8 9.284 4.032 -5.564 1.00 71.43 H new ATOM 0 HD3 LYS B 8 8.075 2.820 -5.940 1.00 71.43 H new ATOM 0 HE2 LYS B 8 9.040 2.710 -8.001 1.00 22.33 H new ATOM 0 HE3 LYS B 8 8.235 4.230 -8.335 1.00 22.33 H new ATOM 0 HZ1 LYS B 8 10.596 4.373 -8.780 1.00 3.13 H new ATOM 0 HZ2 LYS B 8 10.180 5.412 -7.503 1.00 3.13 H new ATOM 0 HZ3 LYS B 8 10.960 3.938 -7.179 1.00 3.13 H new ATOM 471 N ILE B 9 5.109 5.374 -2.143 1.00 45.23 N ATOM 472 CA ILE B 9 4.165 5.111 -1.071 1.00 22.34 C ATOM 473 C ILE B 9 3.220 6.305 -0.925 1.00 33.11 C ATOM 474 O ILE B 9 2.032 6.132 -0.653 1.00 41.11 O ATOM 475 CB ILE B 9 4.906 4.752 0.220 1.00 60.04 C ATOM 476 CG1 ILE B 9 5.609 5.977 0.807 1.00 2.11 C ATOM 477 CG2 ILE B 9 5.875 3.590 -0.010 1.00 41.15 C ATOM 478 CD1 ILE B 9 4.738 6.653 1.867 1.00 75.10 C ATOM 0 H ILE B 9 6.090 5.324 -1.869 1.00 45.23 H new ATOM 0 HA ILE B 9 3.549 4.244 -1.310 1.00 22.34 H new ATOM 0 HB ILE B 9 4.172 4.419 0.954 1.00 60.04 H new ATOM 0 HG12 ILE B 9 6.560 5.678 1.249 1.00 2.11 H new ATOM 0 HG13 ILE B 9 5.836 6.686 0.011 1.00 2.11 H new ATOM 0 HG21 ILE B 9 6.389 3.355 0.922 1.00 41.15 H new ATOM 0 HG22 ILE B 9 5.320 2.715 -0.349 1.00 41.15 H new ATOM 0 HG23 ILE B 9 6.607 3.871 -0.767 1.00 41.15 H new ATOM 0 HD11 ILE B 9 5.261 7.521 2.268 1.00 75.10 H new ATOM 0 HD12 ILE B 9 3.798 6.972 1.416 1.00 75.10 H new ATOM 0 HD13 ILE B 9 4.533 5.948 2.673 1.00 75.10 H new ATOM 490 N ALA B 10 3.782 7.490 -1.110 1.00 52.12 N ATOM 491 CA ALA B 10 3.004 8.713 -1.004 1.00 34.44 C ATOM 492 C ALA B 10 2.054 8.814 -2.198 1.00 35.30 C ATOM 493 O ALA B 10 1.032 9.497 -2.128 1.00 24.55 O ATOM 494 CB ALA B 10 3.949 9.912 -0.907 1.00 65.02 C ATOM 0 H ALA B 10 4.768 7.630 -1.333 1.00 52.12 H new ATOM 0 HA ALA B 10 2.396 8.703 -0.100 1.00 34.44 H new ATOM 0 HB1 ALA B 10 3.366 10.829 -0.828 1.00 65.02 H new ATOM 0 HB2 ALA B 10 4.581 9.806 -0.025 1.00 65.02 H new ATOM 0 HB3 ALA B 10 4.574 9.956 -1.799 1.00 65.02 H new ATOM 500 N ALA B 11 2.422 8.123 -3.266 1.00 60.23 N ATOM 501 CA ALA B 11 1.614 8.127 -4.474 1.00 64.32 C ATOM 502 C ALA B 11 0.267 7.461 -4.184 1.00 63.11 C ATOM 503 O ALA B 11 -0.785 8.032 -4.467 1.00 61.51 O ATOM 504 CB ALA B 11 2.378 7.429 -5.601 1.00 51.01 C ATOM 0 H ALA B 11 3.269 7.557 -3.321 1.00 60.23 H new ATOM 0 HA ALA B 11 1.414 9.148 -4.798 1.00 64.32 H new ATOM 0 HB1 ALA B 11 1.772 7.432 -6.507 1.00 51.01 H new ATOM 0 HB2 ALA B 11 3.313 7.957 -5.788 1.00 51.01 H new ATOM 0 HB3 ALA B 11 2.594 6.400 -5.312 1.00 51.01 H new ATOM 510 N LEU B 12 0.344 6.263 -3.623 1.00 4.11 N ATOM 511 CA LEU B 12 -0.856 5.514 -3.291 1.00 45.32 C ATOM 512 C LEU B 12 -1.563 6.187 -2.114 1.00 41.10 C ATOM 513 O LEU B 12 -2.788 6.132 -2.007 1.00 22.41 O ATOM 514 CB LEU B 12 -0.518 4.042 -3.046 1.00 61.13 C ATOM 515 CG LEU B 12 -0.043 3.250 -4.266 1.00 44.14 C ATOM 516 CD1 LEU B 12 -1.126 3.203 -5.345 1.00 64.03 C ATOM 517 CD2 LEU B 12 1.277 3.809 -4.802 1.00 13.01 C ATOM 0 H LEU B 12 1.219 5.793 -3.390 1.00 4.11 H new ATOM 0 HA LEU B 12 -1.554 5.522 -4.128 1.00 45.32 H new ATOM 0 HB2 LEU B 12 0.256 3.990 -2.280 1.00 61.13 H new ATOM 0 HB3 LEU B 12 -1.402 3.550 -2.640 1.00 61.13 H new ATOM 0 HG LEU B 12 0.145 2.223 -3.954 1.00 44.14 H new ATOM 0 HD11 LEU B 12 -0.762 2.634 -6.201 1.00 64.03 H new ATOM 0 HD12 LEU B 12 -2.019 2.724 -4.944 1.00 64.03 H new ATOM 0 HD13 LEU B 12 -1.369 4.218 -5.661 1.00 64.03 H new ATOM 0 HD21 LEU B 12 1.593 3.228 -5.669 1.00 13.01 H new ATOM 0 HD22 LEU B 12 1.140 4.850 -5.093 1.00 13.01 H new ATOM 0 HD23 LEU B 12 2.040 3.747 -4.026 1.00 13.01 H new ATOM 529 N LYS B 13 -0.762 6.808 -1.260 1.00 75.14 N ATOM 530 CA LYS B 13 -1.296 7.491 -0.095 1.00 33.42 C ATOM 531 C LYS B 13 -2.350 8.506 -0.541 1.00 74.02 C ATOM 532 O LYS B 13 -3.298 8.785 0.191 1.00 60.23 O ATOM 533 CB LYS B 13 -0.163 8.104 0.733 1.00 75.14 C ATOM 534 CG LYS B 13 -0.614 8.361 2.173 1.00 40.51 C ATOM 535 CD LYS B 13 0.285 7.625 3.167 1.00 22.24 C ATOM 536 CE LYS B 13 0.659 8.531 4.342 1.00 22.33 C ATOM 537 NZ LYS B 13 0.282 7.897 5.626 1.00 23.33 N ATOM 0 H LYS B 13 0.253 6.852 -1.352 1.00 75.14 H new ATOM 0 HA LYS B 13 -1.796 6.782 0.565 1.00 33.42 H new ATOM 0 HB2 LYS B 13 0.697 7.434 0.731 1.00 75.14 H new ATOM 0 HB3 LYS B 13 0.161 9.040 0.277 1.00 75.14 H new ATOM 0 HG2 LYS B 13 -0.591 9.431 2.380 1.00 40.51 H new ATOM 0 HG3 LYS B 13 -1.646 8.034 2.299 1.00 40.51 H new ATOM 0 HD2 LYS B 13 -0.227 6.736 3.537 1.00 22.24 H new ATOM 0 HD3 LYS B 13 1.190 7.285 2.663 1.00 22.24 H new ATOM 0 HE2 LYS B 13 1.731 8.730 4.329 1.00 22.33 H new ATOM 0 HE3 LYS B 13 0.155 9.492 4.242 1.00 22.33 H new ATOM 0 HZ1 LYS B 13 0.543 8.525 6.413 1.00 23.33 H new ATOM 0 HZ2 LYS B 13 -0.744 7.729 5.642 1.00 23.33 H new ATOM 0 HZ3 LYS B 13 0.782 6.991 5.726 1.00 23.33 H new ATOM 551 N GLU B 14 -2.149 9.030 -1.741 1.00 64.03 N ATOM 552 CA GLU B 14 -3.070 10.007 -2.295 1.00 0.30 C ATOM 553 C GLU B 14 -4.329 9.314 -2.818 1.00 31.13 C ATOM 554 O GLU B 14 -5.405 9.909 -2.845 1.00 0.22 O ATOM 555 CB GLU B 14 -2.399 10.831 -3.397 1.00 31.15 C ATOM 556 CG GLU B 14 -3.333 11.932 -3.904 1.00 32.35 C ATOM 557 CD GLU B 14 -3.603 11.776 -5.401 1.00 61.13 C ATOM 558 OE1 GLU B 14 -4.483 10.954 -5.736 1.00 74.31 O ATOM 559 OE2 GLU B 14 -2.924 12.481 -6.177 1.00 4.21 O ATOM 0 H GLU B 14 -1.361 8.796 -2.345 1.00 64.03 H new ATOM 0 HA GLU B 14 -3.361 10.694 -1.500 1.00 0.30 H new ATOM 0 HB2 GLU B 14 -1.480 11.276 -3.015 1.00 31.15 H new ATOM 0 HB3 GLU B 14 -2.118 10.179 -4.224 1.00 31.15 H new ATOM 0 HG2 GLU B 14 -4.274 11.896 -3.356 1.00 32.35 H new ATOM 0 HG3 GLU B 14 -2.888 12.908 -3.711 1.00 32.35 H new ATOM 566 N LYS B 15 -4.154 8.064 -3.222 1.00 3.32 N ATOM 567 CA LYS B 15 -5.262 7.284 -3.743 1.00 60.43 C ATOM 568 C LYS B 15 -6.178 6.873 -2.589 1.00 34.32 C ATOM 569 O LYS B 15 -7.391 7.071 -2.653 1.00 4.11 O ATOM 570 CB LYS B 15 -4.744 6.103 -4.567 1.00 75.22 C ATOM 571 CG LYS B 15 -4.078 6.584 -5.858 1.00 34.21 C ATOM 572 CD LYS B 15 -4.059 5.476 -6.912 1.00 74.34 C ATOM 573 CE LYS B 15 -5.003 5.803 -8.070 1.00 11.43 C ATOM 574 NZ LYS B 15 -4.237 6.266 -9.248 1.00 41.21 N ATOM 0 H LYS B 15 -3.260 7.573 -3.199 1.00 3.32 H new ATOM 0 HA LYS B 15 -5.861 7.884 -4.428 1.00 60.43 H new ATOM 0 HB2 LYS B 15 -4.029 5.529 -3.977 1.00 75.22 H new ATOM 0 HB3 LYS B 15 -5.569 5.433 -4.807 1.00 75.22 H new ATOM 0 HG2 LYS B 15 -4.613 7.451 -6.246 1.00 34.21 H new ATOM 0 HG3 LYS B 15 -3.059 6.907 -5.647 1.00 34.21 H new ATOM 0 HD2 LYS B 15 -3.045 5.347 -7.290 1.00 74.34 H new ATOM 0 HD3 LYS B 15 -4.352 4.530 -6.456 1.00 74.34 H new ATOM 0 HE2 LYS B 15 -5.586 4.920 -8.332 1.00 11.43 H new ATOM 0 HE3 LYS B 15 -5.711 6.573 -7.764 1.00 11.43 H new ATOM 0 HZ1 LYS B 15 -4.893 6.484 -10.025 1.00 41.21 H new ATOM 0 HZ2 LYS B 15 -3.700 7.121 -8.999 1.00 41.21 H new ATOM 0 HZ3 LYS B 15 -3.579 5.519 -9.550 1.00 41.21 H new ATOM 588 N ILE B 16 -5.565 6.309 -1.559 1.00 25.03 N ATOM 589 CA ILE B 16 -6.309 5.870 -0.392 1.00 74.55 C ATOM 590 C ILE B 16 -6.806 7.092 0.381 1.00 1.00 C ATOM 591 O ILE B 16 -7.868 7.050 1.001 1.00 1.33 O ATOM 592 CB ILE B 16 -5.468 4.908 0.450 1.00 10.44 C ATOM 593 CG1 ILE B 16 -4.414 5.668 1.259 1.00 61.44 C ATOM 594 CG2 ILE B 16 -4.845 3.816 -0.421 1.00 52.34 C ATOM 595 CD1 ILE B 16 -4.787 5.714 2.741 1.00 13.15 C ATOM 0 H ILE B 16 -4.559 6.146 -1.509 1.00 25.03 H new ATOM 0 HA ILE B 16 -7.191 5.304 -0.694 1.00 74.55 H new ATOM 0 HB ILE B 16 -6.127 4.412 1.163 1.00 10.44 H new ATOM 0 HG12 ILE B 16 -3.443 5.187 1.140 1.00 61.44 H new ATOM 0 HG13 ILE B 16 -4.317 6.683 0.873 1.00 61.44 H new ATOM 0 HG21 ILE B 16 -4.253 3.147 0.203 1.00 52.34 H new ATOM 0 HG22 ILE B 16 -5.635 3.249 -0.914 1.00 52.34 H new ATOM 0 HG23 ILE B 16 -4.203 4.273 -1.174 1.00 52.34 H new ATOM 0 HD11 ILE B 16 -4.021 6.260 3.292 1.00 13.15 H new ATOM 0 HD12 ILE B 16 -5.747 6.217 2.859 1.00 13.15 H new ATOM 0 HD13 ILE B 16 -4.859 4.698 3.130 1.00 13.15 H new ATOM 607 N ALA B 17 -6.013 8.152 0.320 1.00 13.11 N ATOM 608 CA ALA B 17 -6.359 9.386 1.007 1.00 72.34 C ATOM 609 C ALA B 17 -7.814 9.745 0.699 1.00 23.24 C ATOM 610 O ALA B 17 -8.526 10.258 1.561 1.00 1.14 O ATOM 611 CB ALA B 17 -5.385 10.490 0.595 1.00 43.53 C ATOM 0 H ALA B 17 -5.133 8.182 -0.194 1.00 13.11 H new ATOM 0 HA ALA B 17 -6.272 9.262 2.086 1.00 72.34 H new ATOM 0 HB1 ALA B 17 -5.644 11.415 1.110 1.00 43.53 H new ATOM 0 HB2 ALA B 17 -4.370 10.198 0.863 1.00 43.53 H new ATOM 0 HB3 ALA B 17 -5.446 10.645 -0.482 1.00 43.53 H new ATOM 617 N ALA B 18 -8.212 9.462 -0.533 1.00 33.33 N ATOM 618 CA ALA B 18 -9.570 9.749 -0.964 1.00 2.21 C ATOM 619 C ALA B 18 -10.538 8.802 -0.254 1.00 70.41 C ATOM 620 O ALA B 18 -11.554 9.236 0.284 1.00 55.42 O ATOM 621 CB ALA B 18 -9.654 9.636 -2.488 1.00 15.51 C ATOM 0 H ALA B 18 -7.619 9.037 -1.246 1.00 33.33 H new ATOM 0 HA ALA B 18 -9.852 10.767 -0.696 1.00 2.21 H new ATOM 0 HB1 ALA B 18 -10.672 9.851 -2.813 1.00 15.51 H new ATOM 0 HB2 ALA B 18 -8.969 10.351 -2.944 1.00 15.51 H new ATOM 0 HB3 ALA B 18 -9.381 8.626 -2.794 1.00 15.51 H new ATOM 627 N LEU B 19 -10.188 7.524 -0.276 1.00 31.41 N ATOM 628 CA LEU B 19 -11.013 6.511 0.360 1.00 15.32 C ATOM 629 C LEU B 19 -11.289 6.919 1.808 1.00 13.35 C ATOM 630 O LEU B 19 -12.441 6.948 2.240 1.00 2.11 O ATOM 631 CB LEU B 19 -10.368 5.131 0.223 1.00 43.14 C ATOM 632 CG LEU B 19 -11.029 4.000 1.013 1.00 50.13 C ATOM 633 CD1 LEU B 19 -10.552 3.994 2.466 1.00 1.04 C ATOM 634 CD2 LEU B 19 -12.554 4.078 0.910 1.00 30.13 C ATOM 0 H LEU B 19 -9.344 7.167 -0.724 1.00 31.41 H new ATOM 0 HA LEU B 19 -11.978 6.437 -0.141 1.00 15.32 H new ATOM 0 HB2 LEU B 19 -10.365 4.857 -0.832 1.00 43.14 H new ATOM 0 HB3 LEU B 19 -9.327 5.206 0.536 1.00 43.14 H new ATOM 0 HG LEU B 19 -10.724 3.051 0.571 1.00 50.13 H new ATOM 0 HD11 LEU B 19 -11.037 3.180 3.005 1.00 1.04 H new ATOM 0 HD12 LEU B 19 -9.471 3.854 2.494 1.00 1.04 H new ATOM 0 HD13 LEU B 19 -10.807 4.944 2.937 1.00 1.04 H new ATOM 0 HD21 LEU B 19 -12.999 3.263 1.480 1.00 30.13 H new ATOM 0 HD22 LEU B 19 -12.897 5.032 1.311 1.00 30.13 H new ATOM 0 HD23 LEU B 19 -12.853 3.995 -0.135 1.00 30.13 H new ATOM 646 N LYS B 20 -10.214 7.226 2.519 1.00 23.12 N ATOM 647 CA LYS B 20 -10.326 7.631 3.910 1.00 43.23 C ATOM 648 C LYS B 20 -11.356 8.757 4.027 1.00 62.54 C ATOM 649 O LYS B 20 -12.260 8.691 4.858 1.00 13.42 O ATOM 650 CB LYS B 20 -8.951 7.995 4.474 1.00 74.14 C ATOM 651 CG LYS B 20 -8.587 7.093 5.655 1.00 32.01 C ATOM 652 CD LYS B 20 -7.087 6.796 5.675 1.00 34.42 C ATOM 653 CE LYS B 20 -6.649 6.282 7.049 1.00 71.41 C ATOM 654 NZ LYS B 20 -6.826 4.815 7.134 1.00 11.21 N ATOM 0 H LYS B 20 -9.261 7.202 2.157 1.00 23.12 H new ATOM 0 HA LYS B 20 -10.687 6.803 4.520 1.00 43.23 H new ATOM 0 HB2 LYS B 20 -8.197 7.900 3.693 1.00 74.14 H new ATOM 0 HB3 LYS B 20 -8.949 9.037 4.794 1.00 74.14 H new ATOM 0 HG2 LYS B 20 -8.879 7.574 6.588 1.00 32.01 H new ATOM 0 HG3 LYS B 20 -9.146 6.159 5.590 1.00 32.01 H new ATOM 0 HD2 LYS B 20 -6.849 6.054 4.912 1.00 34.42 H new ATOM 0 HD3 LYS B 20 -6.530 7.699 5.426 1.00 34.42 H new ATOM 0 HE2 LYS B 20 -5.604 6.539 7.224 1.00 71.41 H new ATOM 0 HE3 LYS B 20 -7.232 6.770 7.830 1.00 71.41 H new ATOM 0 HZ1 LYS B 20 -6.524 4.483 8.072 1.00 11.21 H new ATOM 0 HZ2 LYS B 20 -7.828 4.577 6.988 1.00 11.21 H new ATOM 0 HZ3 LYS B 20 -6.250 4.353 6.401 1.00 11.21 H new ATOM 668 N GLU B 21 -11.185 9.763 3.181 1.00 74.02 N ATOM 669 CA GLU B 21 -12.089 10.900 3.179 1.00 34.42 C ATOM 670 C GLU B 21 -12.134 11.545 4.567 1.00 4.41 C ATOM 671 O GLU B 21 -11.179 12.202 4.979 1.00 35.33 O ATOM 672 CB GLU B 21 -13.490 10.487 2.723 1.00 43.44 C ATOM 673 CG GLU B 21 -13.993 11.403 1.604 1.00 14.33 C ATOM 674 CD GLU B 21 -14.992 12.429 2.144 1.00 13.12 C ATOM 675 OE1 GLU B 21 -16.152 12.024 2.376 1.00 10.32 O ATOM 676 OE2 GLU B 21 -14.572 13.594 2.314 1.00 34.15 O ATOM 0 H GLU B 21 -10.434 9.814 2.493 1.00 74.02 H new ATOM 0 HA GLU B 21 -11.713 11.636 2.468 1.00 34.42 H new ATOM 0 HB2 GLU B 21 -13.473 9.455 2.373 1.00 43.44 H new ATOM 0 HB3 GLU B 21 -14.178 10.526 3.568 1.00 43.44 H new ATOM 0 HG2 GLU B 21 -13.150 11.918 1.144 1.00 14.33 H new ATOM 0 HG3 GLU B 21 -14.465 10.805 0.824 1.00 14.33 H new TER 683 GLU B 21