USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0252 (180deg=-0.422) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc=-0.000994 (180deg=-0.272) USER MOD Single : A 25 HIS : no HD1:sc= -0.0964 X(o=-0.096,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.646 0.383 -2.923 1.00 0.00 N ATOM 2 CA GLY A 1 56.656 -0.122 -2.011 1.00 0.00 C ATOM 3 C GLY A 1 57.275 0.986 -1.182 1.00 0.00 C ATOM 4 O GLY A 1 56.966 1.137 0.000 1.00 0.00 O ATOM 0 H1 GLY A 1 55.248 -0.406 -3.471 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.889 0.845 -2.381 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.077 1.072 -3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.209 -0.864 -1.349 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.436 -0.630 -2.578 1.00 0.00 H new ATOM 10 N ARG A 2 58.156 1.762 -1.805 1.00 0.00 N ATOM 11 CA ARG A 2 58.817 2.861 -1.109 1.00 0.00 C ATOM 12 C ARG A 2 59.587 3.733 -2.095 1.00 0.00 C ATOM 13 O ARG A 2 60.688 4.198 -1.799 1.00 0.00 O ATOM 14 CB ARG A 2 59.778 2.308 -0.054 1.00 0.00 C ATOM 15 CG ARG A 2 60.798 1.386 -0.725 1.00 0.00 C ATOM 16 CD ARG A 2 61.631 0.679 0.347 1.00 0.00 C ATOM 17 NE ARG A 2 62.668 -0.167 -0.309 1.00 0.00 N ATOM 18 CZ ARG A 2 63.629 0.392 -0.993 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.476 1.187 -0.399 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.742 0.156 -2.271 1.00 0.00 N ATOM 0 H ARG A 2 58.427 1.652 -2.782 1.00 0.00 H new ATOM 0 HA ARG A 2 58.055 3.469 -0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.290 3.127 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.223 1.760 0.707 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.286 0.651 -1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 2 61.447 1.963 -1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.104 1.414 0.999 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.988 0.063 0.975 1.00 0.00 H new ATOM 0 HE ARG A 2 62.627 -1.183 -0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 2 64.387 1.372 0.600 1.00 0.00 H new ATOM 0 HH12 ARG A 2 65.227 1.624 -0.934 1.00 0.00 H new ATOM 0 HH21 ARG A 2 63.080 -0.465 -2.735 1.00 0.00 H new ATOM 0 HH22 ARG A 2 64.493 0.593 -2.806 1.00 0.00 H new ATOM 34 N ARG A 3 59.001 3.952 -3.268 1.00 0.00 N ATOM 35 CA ARG A 3 59.644 4.771 -4.291 1.00 0.00 C ATOM 36 C ARG A 3 59.589 6.248 -3.909 1.00 0.00 C ATOM 37 O ARG A 3 60.363 7.059 -4.419 1.00 0.00 O ATOM 38 CB ARG A 3 58.952 4.562 -5.640 1.00 0.00 C ATOM 39 CG ARG A 3 59.134 3.110 -6.088 1.00 0.00 C ATOM 40 CD ARG A 3 58.661 2.957 -7.535 1.00 0.00 C ATOM 41 NE ARG A 3 58.864 1.548 -7.976 1.00 0.00 N ATOM 42 CZ ARG A 3 58.815 1.247 -9.245 1.00 0.00 C ATOM 43 NH1 ARG A 3 59.900 0.886 -9.872 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.680 1.307 -9.886 1.00 0.00 N ATOM 0 H ARG A 3 58.090 3.578 -3.533 1.00 0.00 H new ATOM 0 HA ARG A 3 60.688 4.468 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.891 4.798 -5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.371 5.239 -6.385 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.182 2.822 -6.005 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.567 2.444 -5.437 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.608 3.227 -7.615 1.00 0.00 H new ATOM 0 HD3 ARG A 3 59.214 3.636 -8.184 1.00 0.00 H new ATOM 0 HE ARG A 3 59.041 0.818 -7.286 1.00 0.00 H new ATOM 0 HH11 ARG A 3 60.787 0.839 -9.371 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.862 0.651 -10.864 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.831 1.589 -9.395 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.641 1.072 -10.878 1.00 0.00 H new ATOM 58 N LYS A 4 58.674 6.592 -3.001 1.00 0.00 N ATOM 59 CA LYS A 4 58.526 7.976 -2.548 1.00 0.00 C ATOM 60 C LYS A 4 58.077 8.002 -1.091 1.00 0.00 C ATOM 61 O LYS A 4 56.977 8.456 -0.777 1.00 0.00 O ATOM 62 CB LYS A 4 57.499 8.707 -3.419 1.00 0.00 C ATOM 63 CG LYS A 4 57.570 10.213 -3.147 1.00 0.00 C ATOM 64 CD LYS A 4 56.527 10.937 -4.000 1.00 0.00 C ATOM 65 CE LYS A 4 56.462 12.408 -3.587 1.00 0.00 C ATOM 66 NZ LYS A 4 55.358 13.084 -4.326 1.00 0.00 N ATOM 0 H LYS A 4 58.027 5.934 -2.566 1.00 0.00 H new ATOM 0 HA LYS A 4 59.489 8.479 -2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.694 8.508 -4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.497 8.336 -3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.391 10.411 -2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.567 10.588 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.785 10.856 -5.056 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.550 10.469 -3.874 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.297 12.488 -2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.411 12.899 -3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.314 14.084 -4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.534 13.019 -5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 54.455 12.621 -4.100 1.00 0.00 H new ATOM 80 N ARG A 5 58.937 7.503 -0.208 1.00 0.00 N ATOM 81 CA ARG A 5 58.623 7.464 1.216 1.00 0.00 C ATOM 82 C ARG A 5 57.234 6.870 1.444 1.00 0.00 C ATOM 83 O ARG A 5 56.712 6.149 0.594 1.00 0.00 O ATOM 84 CB ARG A 5 58.691 8.878 1.806 1.00 0.00 C ATOM 85 CG ARG A 5 59.931 9.604 1.270 1.00 0.00 C ATOM 86 CD ARG A 5 61.187 8.769 1.547 1.00 0.00 C ATOM 87 NE ARG A 5 61.110 8.190 2.918 1.00 0.00 N ATOM 88 CZ ARG A 5 61.934 7.242 3.272 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.508 6.240 3.992 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.186 7.294 2.903 1.00 0.00 N ATOM 0 H ARG A 5 59.851 7.122 -0.452 1.00 0.00 H new ATOM 0 HA ARG A 5 59.357 6.831 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.791 9.435 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.730 8.827 2.894 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.827 9.776 0.199 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.023 10.582 1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.276 7.972 0.809 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.077 9.391 1.453 1.00 0.00 H new ATOM 0 HE ARG A 5 60.414 8.534 3.579 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.530 6.197 4.279 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.153 5.500 4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.519 8.075 2.338 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.830 6.553 3.180 1.00 0.00 H new ATOM 104 N LYS A 6 56.643 7.176 2.598 1.00 0.00 N ATOM 105 CA LYS A 6 55.310 6.669 2.941 1.00 0.00 C ATOM 106 C LYS A 6 54.247 7.738 2.703 1.00 0.00 C ATOM 107 O LYS A 6 53.590 8.190 3.641 1.00 0.00 O ATOM 108 CB LYS A 6 55.286 6.244 4.410 1.00 0.00 C ATOM 109 CG LYS A 6 56.484 5.336 4.696 1.00 0.00 C ATOM 110 CD LYS A 6 56.430 4.858 6.148 1.00 0.00 C ATOM 111 CE LYS A 6 57.740 4.151 6.499 1.00 0.00 C ATOM 112 NZ LYS A 6 57.952 3.005 5.570 1.00 0.00 N ATOM 0 H LYS A 6 57.063 7.771 3.312 1.00 0.00 H new ATOM 0 HA LYS A 6 55.091 5.812 2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.319 7.122 5.055 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.357 5.720 4.633 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.474 4.481 4.020 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.414 5.875 4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.271 5.705 6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.589 4.179 6.288 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.573 4.850 6.427 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.709 3.797 7.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 58.689 2.379 5.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 57.065 2.472 5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 58.251 3.363 4.640 1.00 0.00 H new ATOM 126 N TRP A 7 54.079 8.134 1.443 1.00 0.00 N ATOM 127 CA TRP A 7 53.088 9.150 1.092 1.00 0.00 C ATOM 128 C TRP A 7 52.754 9.079 -0.398 1.00 0.00 C ATOM 129 O TRP A 7 52.104 9.974 -0.938 1.00 0.00 O ATOM 130 CB TRP A 7 53.620 10.549 1.434 1.00 0.00 C ATOM 131 CG TRP A 7 53.630 10.741 2.919 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.539 10.669 3.718 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.758 11.036 3.791 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.923 10.900 5.028 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.280 11.132 5.129 1.00 0.00 C ATOM 136 CE3 TRP A 7 56.144 11.229 3.557 1.00 0.00 C ATOM 137 CZ2 TRP A 7 55.146 11.409 6.202 1.00 0.00 C ATOM 138 CZ3 TRP A 7 57.019 11.509 4.634 1.00 0.00 C ATOM 139 CH2 TRP A 7 56.520 11.599 5.953 1.00 0.00 C ATOM 0 H TRP A 7 54.612 7.770 0.653 1.00 0.00 H new ATOM 0 HA TRP A 7 52.182 8.959 1.667 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.627 10.672 1.036 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.996 11.310 0.964 1.00 0.00 H new ATOM 0 HD1 TRP A 7 51.532 10.464 3.387 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.282 10.899 5.821 1.00 0.00 H new ATOM 0 HE3 TRP A 7 56.534 11.162 2.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.761 11.476 7.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 58.073 11.654 4.447 1.00 0.00 H new ATOM 0 HH2 TRP A 7 57.192 11.814 6.771 1.00 0.00 H new ATOM 150 N LEU A 8 53.196 8.009 -1.056 1.00 0.00 N ATOM 151 CA LEU A 8 52.932 7.835 -2.485 1.00 0.00 C ATOM 152 C LEU A 8 51.455 8.111 -2.788 1.00 0.00 C ATOM 153 O LEU A 8 51.121 9.054 -3.506 1.00 0.00 O ATOM 154 CB LEU A 8 53.314 6.396 -2.946 1.00 0.00 C ATOM 155 CG LEU A 8 54.332 5.754 -1.968 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.593 5.101 -0.779 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.151 4.680 -2.701 1.00 0.00 C ATOM 0 H LEU A 8 53.734 7.255 -0.628 1.00 0.00 H new ATOM 0 HA LEU A 8 53.546 8.547 -3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.418 5.778 -3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.740 6.432 -3.949 1.00 0.00 H new ATOM 0 HG LEU A 8 54.996 6.534 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.319 4.654 -0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.018 5.859 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.919 4.328 -1.149 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.865 4.232 -2.010 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.481 3.909 -3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.688 5.137 -3.532 1.00 0.00 H new ATOM 169 N ARG A 9 50.584 7.277 -2.228 1.00 0.00 N ATOM 170 CA ARG A 9 49.147 7.428 -2.431 1.00 0.00 C ATOM 171 C ARG A 9 48.390 6.491 -1.495 1.00 0.00 C ATOM 172 O ARG A 9 47.218 6.185 -1.715 1.00 0.00 O ATOM 173 CB ARG A 9 48.788 7.122 -3.902 1.00 0.00 C ATOM 174 CG ARG A 9 47.449 7.798 -4.290 1.00 0.00 C ATOM 175 CD ARG A 9 47.698 9.225 -4.796 1.00 0.00 C ATOM 176 NE ARG A 9 48.417 9.171 -6.100 1.00 0.00 N ATOM 177 CZ ARG A 9 47.814 8.705 -7.159 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.424 7.851 -7.934 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.601 9.092 -7.445 1.00 0.00 N ATOM 0 H ARG A 9 50.847 6.492 -1.632 1.00 0.00 H new ATOM 0 HA ARG A 9 48.860 8.455 -2.207 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.584 7.477 -4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.713 6.044 -4.047 1.00 0.00 H new ATOM 0 HG2 ARG A 9 46.949 7.213 -5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 9 46.783 7.822 -3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.751 9.752 -4.912 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.286 9.783 -4.067 1.00 0.00 H new ATOM 0 HE ARG A 9 49.381 9.498 -6.165 1.00 0.00 H new ATOM 0 HH11 ARG A 9 49.372 7.548 -7.712 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.953 7.487 -8.762 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.123 9.760 -6.840 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.131 8.727 -8.273 1.00 0.00 H new ATOM 193 N ARG A 10 49.074 6.043 -0.445 1.00 0.00 N ATOM 194 CA ARG A 10 48.471 5.140 0.537 1.00 0.00 C ATOM 195 C ARG A 10 47.042 5.585 0.878 1.00 0.00 C ATOM 196 O ARG A 10 46.081 5.153 0.241 1.00 0.00 O ATOM 197 CB ARG A 10 49.344 5.100 1.814 1.00 0.00 C ATOM 198 CG ARG A 10 50.049 6.455 2.012 1.00 0.00 C ATOM 199 CD ARG A 10 50.544 6.580 3.456 1.00 0.00 C ATOM 200 NE ARG A 10 51.444 5.435 3.775 1.00 0.00 N ATOM 201 CZ ARG A 10 51.751 5.172 5.017 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.378 5.984 5.967 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.429 4.096 5.307 1.00 0.00 N ATOM 0 H ARG A 10 50.045 6.289 -0.251 1.00 0.00 H new ATOM 0 HA ARG A 10 48.420 4.139 0.109 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.724 4.873 2.681 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.084 4.304 1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.888 6.542 1.322 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.362 7.269 1.782 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.076 7.522 3.589 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.697 6.593 4.142 1.00 0.00 H new ATOM 0 HE ARG A 10 51.820 4.857 3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.846 6.824 5.740 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.618 5.779 6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.719 3.460 4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.669 3.890 6.277 1.00 0.00 H new ATOM 217 N ILE A 11 46.916 6.443 1.886 1.00 0.00 N ATOM 218 CA ILE A 11 45.605 6.937 2.310 1.00 0.00 C ATOM 219 C ILE A 11 45.151 8.079 1.408 1.00 0.00 C ATOM 220 O ILE A 11 43.956 8.355 1.300 1.00 0.00 O ATOM 221 CB ILE A 11 45.654 7.431 3.776 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.293 8.011 4.212 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.722 8.519 3.911 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.172 6.975 4.020 1.00 0.00 C ATOM 0 H ILE A 11 47.701 6.811 2.424 1.00 0.00 H new ATOM 0 HA ILE A 11 44.895 6.113 2.236 1.00 0.00 H new ATOM 0 HB ILE A 11 45.894 6.581 4.414 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.340 8.314 5.258 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.071 8.906 3.631 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.758 8.868 4.943 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.694 8.112 3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.476 9.353 3.254 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.221 7.405 4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.113 6.693 2.969 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.386 6.091 4.621 1.00 0.00 H new ATOM 236 N GLY A 12 46.105 8.736 0.757 1.00 0.00 N ATOM 237 CA GLY A 12 45.774 9.833 -0.133 1.00 0.00 C ATOM 238 C GLY A 12 44.762 9.410 -1.172 1.00 0.00 C ATOM 239 O GLY A 12 43.812 10.137 -1.459 1.00 0.00 O ATOM 0 H GLY A 12 47.101 8.528 0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.377 10.667 0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.678 10.189 -0.627 1.00 0.00 H new ATOM 243 N LYS A 13 44.952 8.216 -1.728 1.00 0.00 N ATOM 244 CA LYS A 13 44.026 7.694 -2.730 1.00 0.00 C ATOM 245 C LYS A 13 42.583 7.913 -2.280 1.00 0.00 C ATOM 246 O LYS A 13 41.657 7.906 -3.090 1.00 0.00 O ATOM 247 CB LYS A 13 44.265 6.195 -2.929 1.00 0.00 C ATOM 248 CG LYS A 13 43.285 5.652 -3.972 1.00 0.00 C ATOM 249 CD LYS A 13 43.700 4.234 -4.385 1.00 0.00 C ATOM 250 CE LYS A 13 43.792 3.327 -3.149 1.00 0.00 C ATOM 251 NZ LYS A 13 43.716 1.902 -3.577 1.00 0.00 N ATOM 0 H LYS A 13 45.731 7.597 -1.505 1.00 0.00 H new ATOM 0 HA LYS A 13 44.197 8.222 -3.668 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.291 6.020 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.135 5.667 -1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.274 5.641 -3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.269 6.305 -4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.976 3.827 -5.091 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.662 4.263 -4.896 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.726 3.510 -2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.982 3.554 -2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.778 1.285 -2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.813 1.734 -4.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.504 1.691 -4.223 1.00 0.00 H new ATOM 265 N GLY A 14 42.408 8.098 -0.971 1.00 0.00 N ATOM 266 CA GLY A 14 41.090 8.311 -0.392 1.00 0.00 C ATOM 267 C GLY A 14 40.748 9.781 -0.244 1.00 0.00 C ATOM 268 O GLY A 14 39.612 10.182 -0.498 1.00 0.00 O ATOM 0 H GLY A 14 43.170 8.104 -0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.340 7.829 -1.019 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.045 7.831 0.586 1.00 0.00 H new ATOM 272 N VAL A 15 41.727 10.594 0.183 1.00 0.00 N ATOM 273 CA VAL A 15 41.498 12.037 0.376 1.00 0.00 C ATOM 274 C VAL A 15 42.269 12.868 -0.648 1.00 0.00 C ATOM 275 O VAL A 15 41.741 13.841 -1.187 1.00 0.00 O ATOM 276 CB VAL A 15 41.925 12.480 1.791 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.987 11.853 2.823 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.362 12.025 2.072 1.00 0.00 C ATOM 0 H VAL A 15 42.674 10.283 0.399 1.00 0.00 H new ATOM 0 HA VAL A 15 40.429 12.206 0.244 1.00 0.00 H new ATOM 0 HB VAL A 15 41.874 13.567 1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.287 12.164 3.824 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.965 12.180 2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.040 10.767 2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.655 12.342 3.073 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.420 10.939 2.004 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.035 12.470 1.339 1.00 0.00 H new ATOM 288 N LYS A 16 43.515 12.493 -0.911 1.00 0.00 N ATOM 289 CA LYS A 16 44.331 13.232 -1.869 1.00 0.00 C ATOM 290 C LYS A 16 43.651 13.272 -3.235 1.00 0.00 C ATOM 291 O LYS A 16 43.742 14.268 -3.951 1.00 0.00 O ATOM 292 CB LYS A 16 45.713 12.589 -1.998 1.00 0.00 C ATOM 293 CG LYS A 16 46.622 13.491 -2.839 1.00 0.00 C ATOM 294 CD LYS A 16 48.056 12.961 -2.790 1.00 0.00 C ATOM 295 CE LYS A 16 48.978 13.917 -3.548 1.00 0.00 C ATOM 296 NZ LYS A 16 48.629 13.900 -4.997 1.00 0.00 N ATOM 0 H LYS A 16 43.979 11.692 -0.481 1.00 0.00 H new ATOM 0 HA LYS A 16 44.446 14.252 -1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.148 12.436 -1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.627 11.607 -2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.269 13.520 -3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.588 14.513 -2.461 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.385 12.865 -1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.103 11.966 -3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.878 14.927 -3.151 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.018 13.622 -3.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.397 14.339 -5.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.498 12.917 -5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.748 14.432 -5.148 1.00 0.00 H new ATOM 310 N ILE A 17 42.968 12.187 -3.589 1.00 0.00 N ATOM 311 CA ILE A 17 42.274 12.118 -4.871 1.00 0.00 C ATOM 312 C ILE A 17 41.181 13.191 -4.939 1.00 0.00 C ATOM 313 O ILE A 17 40.513 13.353 -5.957 1.00 0.00 O ATOM 314 CB ILE A 17 41.648 10.711 -5.069 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.212 10.524 -6.535 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.440 10.538 -4.139 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.809 9.065 -6.783 1.00 0.00 C ATOM 0 H ILE A 17 42.880 11.350 -3.012 1.00 0.00 H new ATOM 0 HA ILE A 17 42.996 12.297 -5.668 1.00 0.00 H new ATOM 0 HB ILE A 17 42.396 9.957 -4.825 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.374 11.184 -6.760 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.027 10.803 -7.203 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.007 9.548 -4.285 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.760 10.645 -3.103 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.693 11.298 -4.368 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.503 8.944 -7.822 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.658 8.413 -6.577 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.980 8.800 -6.127 1.00 0.00 H new ATOM 329 N ILE A 18 41.011 13.918 -3.838 1.00 0.00 N ATOM 330 CA ILE A 18 39.999 14.970 -3.765 1.00 0.00 C ATOM 331 C ILE A 18 38.603 14.371 -3.911 1.00 0.00 C ATOM 332 O ILE A 18 37.981 14.474 -4.968 1.00 0.00 O ATOM 333 CB ILE A 18 40.204 16.038 -4.866 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.690 16.425 -4.930 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.357 17.278 -4.545 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.893 17.602 -5.895 1.00 0.00 C ATOM 0 H ILE A 18 41.559 13.799 -2.986 1.00 0.00 H new ATOM 0 HA ILE A 18 40.101 15.450 -2.791 1.00 0.00 H new ATOM 0 HB ILE A 18 39.894 15.633 -5.829 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.045 16.696 -3.936 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.282 15.570 -5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.503 18.029 -5.321 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.304 16.999 -4.503 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.662 17.688 -3.582 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.950 17.865 -5.930 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.556 17.317 -6.892 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.317 18.460 -5.549 1.00 0.00 H new ATOM 348 N GLY A 19 38.120 13.745 -2.843 1.00 0.00 N ATOM 349 CA GLY A 19 36.803 13.134 -2.864 1.00 0.00 C ATOM 350 C GLY A 19 35.696 14.169 -2.851 1.00 0.00 C ATOM 351 O GLY A 19 34.535 13.854 -3.113 1.00 0.00 O ATOM 0 H GLY A 19 38.620 13.649 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.707 12.511 -3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.695 12.477 -2.001 1.00 0.00 H new ATOM 355 N GLY A 20 36.057 15.411 -2.543 1.00 0.00 N ATOM 356 CA GLY A 20 35.084 16.487 -2.497 1.00 0.00 C ATOM 357 C GLY A 20 34.208 16.410 -1.261 1.00 0.00 C ATOM 358 O GLY A 20 33.844 17.433 -0.683 1.00 0.00 O ATOM 0 H GLY A 20 37.012 15.692 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.603 17.446 -2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.458 16.447 -3.388 1.00 0.00 H new ATOM 362 N ALA A 21 33.873 15.190 -0.855 1.00 0.00 N ATOM 363 CA ALA A 21 33.035 14.991 0.323 1.00 0.00 C ATOM 364 C ALA A 21 33.596 15.760 1.513 1.00 0.00 C ATOM 365 O ALA A 21 33.045 16.785 1.918 1.00 0.00 O ATOM 366 CB ALA A 21 32.957 13.509 0.655 1.00 0.00 C ATOM 0 H ALA A 21 34.166 14.330 -1.319 1.00 0.00 H new ATOM 0 HA ALA A 21 32.034 15.366 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.330 13.366 1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.527 12.969 -0.189 1.00 0.00 H new ATOM 0 HB3 ALA A 21 33.958 13.128 0.857 1.00 0.00 H new ATOM 372 N ALA A 22 34.695 15.261 2.070 1.00 0.00 N ATOM 373 CA ALA A 22 35.322 15.911 3.215 1.00 0.00 C ATOM 374 C ALA A 22 35.995 17.212 2.788 1.00 0.00 C ATOM 375 O ALA A 22 36.093 18.157 3.571 1.00 0.00 O ATOM 376 CB ALA A 22 36.348 14.978 3.840 1.00 0.00 C ATOM 0 H ALA A 22 35.167 14.415 1.750 1.00 0.00 H new ATOM 0 HA ALA A 22 34.551 16.143 3.950 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.813 15.469 4.695 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.855 14.064 4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.112 14.732 3.103 1.00 0.00 H new ATOM 382 N LEU A 23 36.456 17.252 1.541 1.00 0.00 N ATOM 383 CA LEU A 23 37.121 18.443 1.014 1.00 0.00 C ATOM 384 C LEU A 23 36.081 19.496 0.630 1.00 0.00 C ATOM 385 O LEU A 23 36.131 20.065 -0.460 1.00 0.00 O ATOM 386 CB LEU A 23 37.967 18.067 -0.219 1.00 0.00 C ATOM 387 CG LEU A 23 39.272 17.343 0.188 1.00 0.00 C ATOM 388 CD1 LEU A 23 40.302 18.336 0.768 1.00 0.00 C ATOM 389 CD2 LEU A 23 38.974 16.241 1.216 1.00 0.00 C ATOM 0 H LEU A 23 36.383 16.479 0.879 1.00 0.00 H new ATOM 0 HA LEU A 23 37.774 18.855 1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.384 17.425 -0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 23 38.210 18.967 -0.783 1.00 0.00 H new ATOM 0 HG LEU A 23 39.697 16.891 -0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 23 41.209 17.799 1.045 1.00 0.00 H new ATOM 0 HD12 LEU A 23 40.542 19.091 0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 23 39.883 18.821 1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 23 39.902 15.741 1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.522 16.684 2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 23 38.286 15.515 0.782 1.00 0.00 H new ATOM 401 N ASP A 24 35.140 19.748 1.535 1.00 0.00 N ATOM 402 CA ASP A 24 34.096 20.733 1.280 1.00 0.00 C ATOM 403 C ASP A 24 33.347 21.065 2.567 1.00 0.00 C ATOM 404 O ASP A 24 32.804 22.160 2.716 1.00 0.00 O ATOM 405 CB ASP A 24 33.112 20.195 0.239 1.00 0.00 C ATOM 406 CG ASP A 24 32.105 21.287 -0.126 1.00 0.00 C ATOM 407 OD1 ASP A 24 30.917 21.022 -0.037 1.00 0.00 O ATOM 408 OD2 ASP A 24 32.538 22.368 -0.487 1.00 0.00 O ATOM 0 H ASP A 24 35.079 19.288 2.443 1.00 0.00 H new ATOM 0 HA ASP A 24 34.565 21.641 0.901 1.00 0.00 H new ATOM 0 HB2 ASP A 24 33.650 19.870 -0.651 1.00 0.00 H new ATOM 0 HB3 ASP A 24 32.591 19.322 0.633 1.00 0.00 H new ATOM 413 N HIS A 25 33.322 20.113 3.495 1.00 0.00 N ATOM 414 CA HIS A 25 32.635 20.316 4.766 1.00 0.00 C ATOM 415 C HIS A 25 31.216 20.822 4.534 1.00 0.00 C ATOM 416 O HIS A 25 30.915 21.992 4.777 1.00 0.00 O ATOM 417 CB HIS A 25 33.406 21.322 5.622 1.00 0.00 C ATOM 418 CG HIS A 25 32.759 21.431 6.974 1.00 0.00 C ATOM 419 ND1 HIS A 25 32.406 20.315 7.717 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.392 22.517 7.731 1.00 0.00 C ATOM 421 CE1 HIS A 25 31.855 20.749 8.864 1.00 0.00 C ATOM 422 NE2 HIS A 25 31.822 22.083 8.925 1.00 0.00 N ATOM 0 H HIS A 25 33.766 19.200 3.392 1.00 0.00 H new ATOM 0 HA HIS A 25 32.585 19.360 5.287 1.00 0.00 H new ATOM 0 HB2 HIS A 25 34.443 21.005 5.728 1.00 0.00 H new ATOM 0 HB3 HIS A 25 33.419 22.296 5.134 1.00 0.00 H new ATOM 0 HD2 HIS A 25 32.525 23.550 7.444 1.00 0.00 H new ATOM 0 HE1 HIS A 25 31.484 20.098 9.642 1.00 0.00 H new ATOM 0 HE2 HIS A 25 31.458 22.660 9.683 1.00 0.00 H new ATOM 430 N LEU A 26 30.346 19.935 4.060 1.00 0.00 N ATOM 431 CA LEU A 26 28.958 20.302 3.795 1.00 0.00 C ATOM 432 C LEU A 26 28.194 20.462 5.111 1.00 0.00 C ATOM 433 O LEU A 26 27.970 19.490 5.833 1.00 0.00 O ATOM 434 CB LEU A 26 28.299 19.218 2.918 1.00 0.00 C ATOM 435 CG LEU A 26 27.150 19.815 2.088 1.00 0.00 C ATOM 436 CD1 LEU A 26 26.503 18.705 1.255 1.00 0.00 C ATOM 437 CD2 LEU A 26 26.100 20.442 3.018 1.00 0.00 C ATOM 0 H LEU A 26 30.575 18.963 3.852 1.00 0.00 H new ATOM 0 HA LEU A 26 28.931 21.254 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.043 18.778 2.254 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.919 18.414 3.549 1.00 0.00 H new ATOM 0 HG LEU A 26 27.544 20.588 1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 26 25.687 19.122 0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 26 27.248 18.269 0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 26 26.113 17.933 1.918 1.00 0.00 H new ATOM 0 HD21 LEU A 26 25.290 20.862 2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 26 25.701 19.677 3.684 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.563 21.232 3.609 1.00 0.00 H new TER 449 LEU A 26