USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 11 SER OG : rot 57:sc= 0.624 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -110:sc= 0.0316 (180deg=-0.223) USER MOD Single : A 16 SER OG : rot 177:sc= 0.987 USER MOD Single : A 17 GLN : amide:sc= 0.611 K(o=0.61,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 2.12 (180deg=2.01) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.335 0.688 -7.128 1.00 0.00 N ATOM 2 CA VAL A 1 -6.246 1.358 -6.183 1.00 0.00 C ATOM 3 C VAL A 1 -6.114 2.860 -6.406 1.00 0.00 C ATOM 4 O VAL A 1 -5.108 3.250 -6.995 1.00 0.00 O ATOM 5 CB VAL A 1 -5.921 0.996 -4.720 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.133 -0.500 -4.457 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.492 1.385 -4.313 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.891 0.198 -7.858 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.720 1.396 -7.578 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.751 -0.003 -6.616 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.269 1.027 -6.363 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.613 1.576 -4.110 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.896 -0.724 -3.417 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.172 -0.761 -4.656 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.482 -1.080 -5.111 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.321 1.106 -3.273 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.778 0.864 -4.951 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.362 2.461 -4.426 1.00 0.00 H new ATOM 19 N GLY A 2 -7.067 3.673 -5.943 1.00 0.00 N ATOM 20 CA GLY A 2 -6.923 5.123 -5.979 1.00 0.00 C ATOM 21 C GLY A 2 -5.747 5.540 -5.097 1.00 0.00 C ATOM 22 O GLY A 2 -4.811 6.179 -5.563 1.00 0.00 O ATOM 0 H GLY A 2 -7.945 3.348 -5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.760 5.458 -7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.840 5.599 -5.630 1.00 0.00 H new ATOM 26 N GLU A 3 -5.801 5.135 -3.828 1.00 0.00 N ATOM 27 CA GLU A 3 -4.773 5.242 -2.812 1.00 0.00 C ATOM 28 C GLU A 3 -5.341 4.502 -1.600 1.00 0.00 C ATOM 29 O GLU A 3 -6.502 4.085 -1.636 1.00 0.00 O ATOM 30 CB GLU A 3 -4.398 6.705 -2.514 1.00 0.00 C ATOM 31 CG GLU A 3 -5.607 7.639 -2.411 1.00 0.00 C ATOM 32 CD GLU A 3 -5.203 9.011 -1.885 1.00 0.00 C ATOM 33 OE1 GLU A 3 -5.645 9.407 -0.811 1.00 0.00 O ATOM 34 OE2 GLU A 3 -4.351 9.726 -2.666 1.00 0.00 O ATOM 0 H GLU A 3 -6.640 4.686 -3.461 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.830 4.800 -3.133 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.838 6.745 -1.580 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.735 7.068 -3.299 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.072 7.745 -3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.354 7.199 -1.750 1.00 0.00 H new ATOM 42 N CYS A 4 -4.537 4.294 -0.560 1.00 0.00 N ATOM 43 CA CYS A 4 -5.000 3.650 0.664 1.00 0.00 C ATOM 44 C CYS A 4 -6.171 4.409 1.276 1.00 0.00 C ATOM 45 O CYS A 4 -6.314 5.623 1.129 1.00 0.00 O ATOM 46 CB CYS A 4 -3.913 3.561 1.730 1.00 0.00 C ATOM 47 SG CYS A 4 -2.370 2.778 1.245 1.00 0.00 S ATOM 0 H CYS A 4 -3.554 4.565 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.298 2.645 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.689 4.571 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.317 3.017 2.584 1.00 0.00 H new ATOM 52 N VAL A 5 -6.975 3.693 2.053 1.00 0.00 N ATOM 53 CA VAL A 5 -8.222 4.200 2.593 1.00 0.00 C ATOM 54 C VAL A 5 -7.918 4.840 3.940 1.00 0.00 C ATOM 55 O VAL A 5 -8.286 4.342 5.006 1.00 0.00 O ATOM 56 CB VAL A 5 -9.272 3.087 2.646 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.637 3.705 2.973 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.351 2.392 1.281 1.00 0.00 C ATOM 0 H VAL A 5 -6.773 2.732 2.327 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.659 4.967 1.953 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.997 2.360 3.410 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.392 2.920 3.013 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.586 4.209 3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.904 4.426 2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.099 1.600 1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.631 3.119 0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.380 1.963 1.034 1.00 0.00 H new ATOM 68 N ARG A 6 -7.219 5.968 3.846 1.00 0.00 N ATOM 69 CA ARG A 6 -6.627 6.723 4.946 1.00 0.00 C ATOM 70 C ARG A 6 -5.452 5.927 5.529 1.00 0.00 C ATOM 71 O ARG A 6 -5.392 5.681 6.735 1.00 0.00 O ATOM 72 CB ARG A 6 -7.659 7.096 6.025 1.00 0.00 C ATOM 73 CG ARG A 6 -8.942 7.751 5.478 1.00 0.00 C ATOM 74 CD ARG A 6 -10.172 7.320 6.288 1.00 0.00 C ATOM 75 NE ARG A 6 -10.346 5.860 6.215 1.00 0.00 N ATOM 76 CZ ARG A 6 -11.369 5.148 6.707 1.00 0.00 C ATOM 77 NH1 ARG A 6 -12.386 5.768 7.315 1.00 0.00 N ATOM 78 NH2 ARG A 6 -11.353 3.816 6.585 1.00 0.00 N ATOM 0 H ARG A 6 -7.040 6.406 2.943 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.256 7.671 4.555 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.932 6.196 6.577 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.193 7.777 6.737 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.843 8.836 5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.077 7.476 4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.058 7.628 7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.062 7.819 5.904 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.611 5.336 5.740 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.384 6.784 7.405 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.164 5.225 7.689 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.569 3.356 6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.125 3.261 6.955 1.00 0.00 H new ATOM 92 N GLY A 7 -4.538 5.495 4.654 1.00 0.00 N ATOM 93 CA GLY A 7 -3.322 4.778 5.019 1.00 0.00 C ATOM 94 C GLY A 7 -3.588 3.366 5.545 1.00 0.00 C ATOM 95 O GLY A 7 -2.806 2.838 6.329 1.00 0.00 O ATOM 0 H GLY A 7 -4.630 5.640 3.649 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.669 4.717 4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.787 5.347 5.779 1.00 0.00 H new ATOM 99 N ARG A 8 -4.706 2.764 5.131 1.00 0.00 N ATOM 100 CA ARG A 8 -5.195 1.462 5.518 1.00 0.00 C ATOM 101 C ARG A 8 -5.675 0.787 4.240 1.00 0.00 C ATOM 102 O ARG A 8 -6.470 1.371 3.504 1.00 0.00 O ATOM 103 CB ARG A 8 -6.327 1.632 6.529 1.00 0.00 C ATOM 104 CG ARG A 8 -5.718 2.377 7.714 1.00 0.00 C ATOM 105 CD ARG A 8 -6.687 2.508 8.883 1.00 0.00 C ATOM 106 NE ARG A 8 -6.025 2.990 10.108 1.00 0.00 N ATOM 107 CZ ARG A 8 -5.532 4.220 10.346 1.00 0.00 C ATOM 108 NH1 ARG A 8 -5.514 5.170 9.403 1.00 0.00 N ATOM 109 NH2 ARG A 8 -5.046 4.502 11.561 1.00 0.00 N ATOM 0 H ARG A 8 -5.332 3.219 4.466 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.427 0.852 5.994 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.155 2.194 6.098 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.724 0.665 6.837 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.822 1.853 8.046 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.406 3.371 7.392 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.489 3.195 8.612 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.149 1.540 9.079 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.929 2.312 10.864 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.881 4.972 8.472 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.133 6.092 9.615 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.053 3.790 12.291 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.669 5.429 11.757 1.00 0.00 H new ATOM 123 N CYS A 9 -5.144 -0.396 3.952 1.00 0.00 N ATOM 124 CA CYS A 9 -5.494 -1.206 2.794 1.00 0.00 C ATOM 125 C CYS A 9 -6.334 -2.405 3.234 1.00 0.00 C ATOM 126 O CYS A 9 -6.284 -2.777 4.407 1.00 0.00 O ATOM 127 CB CYS A 9 -4.223 -1.738 2.141 1.00 0.00 C ATOM 128 SG CYS A 9 -3.099 -0.503 1.478 1.00 0.00 S ATOM 0 H CYS A 9 -4.433 -0.831 4.540 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.055 -0.588 2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.683 -2.334 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.508 -2.411 1.333 1.00 0.00 H new ATOM 133 N PRO A 10 -7.075 -3.052 2.320 1.00 0.00 N ATOM 134 CA PRO A 10 -7.771 -4.287 2.629 1.00 0.00 C ATOM 135 C PRO A 10 -6.797 -5.443 2.864 1.00 0.00 C ATOM 136 O PRO A 10 -5.612 -5.365 2.539 1.00 0.00 O ATOM 137 CB PRO A 10 -8.655 -4.602 1.416 1.00 0.00 C ATOM 138 CG PRO A 10 -8.681 -3.303 0.618 1.00 0.00 C ATOM 139 CD PRO A 10 -7.334 -2.663 0.946 1.00 0.00 C ATOM 0 HA PRO A 10 -8.352 -4.169 3.544 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.244 -5.422 0.827 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.658 -4.901 1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.788 -3.489 -0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.513 -2.665 0.915 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.551 -3.020 0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.373 -1.579 0.840 1.00 0.00 H new ATOM 147 N SER A 11 -7.350 -6.530 3.404 1.00 0.00 N ATOM 148 CA SER A 11 -6.755 -7.858 3.530 1.00 0.00 C ATOM 149 C SER A 11 -5.241 -7.907 3.737 1.00 0.00 C ATOM 150 O SER A 11 -4.525 -8.697 3.120 1.00 0.00 O ATOM 151 CB SER A 11 -7.265 -8.748 2.390 1.00 0.00 C ATOM 152 OG SER A 11 -6.974 -8.164 1.133 1.00 0.00 O ATOM 0 H SER A 11 -8.293 -6.502 3.792 1.00 0.00 H new ATOM 0 HA SER A 11 -7.098 -8.265 4.481 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.802 -9.733 2.455 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.341 -8.894 2.489 1.00 0.00 H new ATOM 0 HG SER A 11 -6.010 -8.002 1.063 1.00 0.00 H new ATOM 158 N GLY A 12 -4.775 -7.086 4.670 1.00 0.00 N ATOM 159 CA GLY A 12 -3.378 -6.979 5.056 1.00 0.00 C ATOM 160 C GLY A 12 -2.450 -6.735 3.864 1.00 0.00 C ATOM 161 O GLY A 12 -1.428 -7.411 3.727 1.00 0.00 O ATOM 0 H GLY A 12 -5.382 -6.456 5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.265 -6.164 5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.075 -7.894 5.565 1.00 0.00 H new ATOM 165 N MET A 13 -2.820 -5.829 2.960 1.00 0.00 N ATOM 166 CA MET A 13 -1.903 -5.308 1.946 1.00 0.00 C ATOM 167 C MET A 13 -1.104 -4.180 2.612 1.00 0.00 C ATOM 168 O MET A 13 -1.607 -3.545 3.537 1.00 0.00 O ATOM 169 CB MET A 13 -2.695 -4.797 0.734 1.00 0.00 C ATOM 170 CG MET A 13 -3.054 -5.890 -0.281 1.00 0.00 C ATOM 171 SD MET A 13 -3.802 -7.404 0.368 1.00 0.00 S ATOM 172 CE MET A 13 -4.160 -8.263 -1.178 1.00 0.00 C ATOM 0 H MET A 13 -3.760 -5.436 2.909 1.00 0.00 H new ATOM 0 HA MET A 13 -1.228 -6.081 1.579 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.613 -4.325 1.085 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.112 -4.025 0.231 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.739 -5.461 -1.012 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.146 -6.165 -0.818 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.628 -9.223 -0.961 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.836 -7.658 -1.782 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.232 -8.427 -1.726 1.00 0.00 H new ATOM 182 N CYS A 14 0.133 -3.923 2.172 1.00 0.00 N ATOM 183 CA CYS A 14 0.897 -2.799 2.702 1.00 0.00 C ATOM 184 C CYS A 14 0.601 -1.576 1.849 1.00 0.00 C ATOM 185 O CYS A 14 0.445 -1.704 0.632 1.00 0.00 O ATOM 186 CB CYS A 14 2.411 -3.035 2.632 1.00 0.00 C ATOM 187 SG CYS A 14 3.127 -4.368 3.619 1.00 0.00 S ATOM 0 H CYS A 14 0.617 -4.472 1.461 1.00 0.00 H new ATOM 0 HA CYS A 14 0.608 -2.670 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.669 -3.220 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.904 -2.107 2.922 1.00 0.00 H new ATOM 192 N CYS A 15 0.566 -0.391 2.465 1.00 0.00 N ATOM 193 CA CYS A 15 0.623 0.828 1.677 1.00 0.00 C ATOM 194 C CYS A 15 1.972 0.963 0.996 1.00 0.00 C ATOM 195 O CYS A 15 3.005 0.802 1.654 1.00 0.00 O ATOM 196 CB CYS A 15 0.246 2.115 2.420 1.00 0.00 C ATOM 197 SG CYS A 15 -1.446 2.191 3.024 1.00 0.00 S ATOM 0 H CYS A 15 0.501 -0.257 3.474 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.160 0.712 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.922 2.237 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.414 2.961 1.754 1.00 0.00 H new ATOM 202 N SER A 16 1.998 1.282 -0.301 1.00 0.00 N ATOM 203 CA SER A 16 3.267 1.650 -0.898 1.00 0.00 C ATOM 204 C SER A 16 3.788 2.905 -0.194 1.00 0.00 C ATOM 205 O SER A 16 3.024 3.643 0.431 1.00 0.00 O ATOM 206 CB SER A 16 3.214 1.888 -2.412 1.00 0.00 C ATOM 207 OG SER A 16 2.208 2.806 -2.768 1.00 0.00 O ATOM 0 H SER A 16 1.192 1.292 -0.926 1.00 0.00 H new ATOM 0 HA SER A 16 3.937 0.801 -0.762 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.180 2.259 -2.754 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.037 0.941 -2.922 1.00 0.00 H new ATOM 0 HG SER A 16 2.240 2.968 -3.734 1.00 0.00 H new ATOM 213 N GLN A 17 5.083 3.185 -0.315 1.00 0.00 N ATOM 214 CA GLN A 17 5.603 4.481 0.109 1.00 0.00 C ATOM 215 C GLN A 17 4.914 5.638 -0.642 1.00 0.00 C ATOM 216 O GLN A 17 4.876 6.760 -0.148 1.00 0.00 O ATOM 217 CB GLN A 17 7.128 4.484 0.082 1.00 0.00 C ATOM 218 CG GLN A 17 7.606 4.391 -1.354 1.00 0.00 C ATOM 219 CD GLN A 17 9.047 3.906 -1.480 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.889 4.577 -2.065 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.347 2.719 -0.955 1.00 0.00 N ATOM 0 H GLN A 17 5.780 2.545 -0.696 1.00 0.00 H new ATOM 0 HA GLN A 17 5.345 4.659 1.153 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.509 5.394 0.546 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.515 3.645 0.661 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.953 3.714 -1.904 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.517 5.371 -1.823 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.629 2.179 -0.472 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.295 2.351 -1.036 1.00 0.00 H new ATOM 230 N PHE A 18 4.297 5.343 -1.793 1.00 0.00 N ATOM 231 CA PHE A 18 3.533 6.211 -2.635 1.00 0.00 C ATOM 232 C PHE A 18 2.030 6.173 -2.304 1.00 0.00 C ATOM 233 O PHE A 18 1.227 6.755 -3.027 1.00 0.00 O ATOM 234 CB PHE A 18 3.781 5.688 -4.037 1.00 0.00 C ATOM 235 CG PHE A 18 5.151 5.114 -4.369 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.300 5.917 -4.247 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.279 3.774 -4.782 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.572 5.369 -4.486 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.554 3.214 -4.976 1.00 0.00 C ATOM 240 CZ PHE A 18 7.701 4.011 -4.825 1.00 0.00 C ATOM 0 H PHE A 18 4.337 4.398 -2.175 1.00 0.00 H new ATOM 0 HA PHE A 18 3.830 7.252 -2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.040 4.914 -4.237 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.586 6.503 -4.734 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.204 6.956 -3.969 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.396 3.175 -4.950 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.451 5.992 -4.409 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.652 2.172 -5.241 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.681 3.581 -4.969 1.00 0.00 H new ATOM 250 N GLY A 19 1.643 5.476 -1.232 1.00 0.00 N ATOM 251 CA GLY A 19 0.311 5.488 -0.674 1.00 0.00 C ATOM 252 C GLY A 19 -0.752 4.756 -1.500 1.00 0.00 C ATOM 253 O GLY A 19 -1.941 5.026 -1.344 1.00 0.00 O ATOM 0 H GLY A 19 2.282 4.869 -0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.347 5.041 0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.002 6.524 -0.546 1.00 0.00 H new ATOM 257 N TYR A 20 -0.341 3.799 -2.334 1.00 0.00 N ATOM 258 CA TYR A 20 -1.222 2.831 -2.989 1.00 0.00 C ATOM 259 C TYR A 20 -1.173 1.551 -2.156 1.00 0.00 C ATOM 260 O TYR A 20 -0.641 1.600 -1.058 1.00 0.00 O ATOM 261 CB TYR A 20 -0.771 2.615 -4.440 1.00 0.00 C ATOM 262 CG TYR A 20 -0.650 3.913 -5.217 1.00 0.00 C ATOM 263 CD1 TYR A 20 -1.757 4.775 -5.311 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.609 4.351 -5.669 1.00 0.00 C ATOM 265 CE1 TYR A 20 -1.583 6.106 -5.724 1.00 0.00 C ATOM 266 CE2 TYR A 20 0.774 5.671 -6.122 1.00 0.00 C ATOM 267 CZ TYR A 20 -0.314 6.560 -6.110 1.00 0.00 C ATOM 268 OH TYR A 20 -0.134 7.853 -6.500 1.00 0.00 O ATOM 0 H TYR A 20 0.641 3.673 -2.579 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.252 3.183 -3.041 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.191 2.103 -4.444 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.483 1.960 -4.943 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.744 4.412 -5.065 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.449 3.672 -5.668 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.427 6.780 -5.744 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.738 6.002 -6.480 1.00 0.00 H new ATOM 0 HH TYR A 20 0.807 7.997 -6.732 1.00 0.00 H new ATOM 278 N CYS A 21 -1.696 0.414 -2.627 1.00 0.00 N ATOM 279 CA CYS A 21 -1.837 -0.791 -1.801 1.00 0.00 C ATOM 280 C CYS A 21 -1.296 -2.019 -2.518 1.00 0.00 C ATOM 281 O CYS A 21 -1.617 -2.221 -3.688 1.00 0.00 O ATOM 282 CB CYS A 21 -3.310 -1.042 -1.482 1.00 0.00 C ATOM 283 SG CYS A 21 -4.046 0.076 -0.278 1.00 0.00 S ATOM 0 H CYS A 21 -2.031 0.303 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.269 -0.624 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.880 -0.976 -2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.415 -2.063 -1.115 1.00 0.00 H new ATOM 288 N GLY A 22 -0.518 -2.854 -1.820 1.00 0.00 N ATOM 289 CA GLY A 22 -0.024 -4.104 -2.337 1.00 0.00 C ATOM 290 C GLY A 22 0.694 -4.877 -1.235 1.00 0.00 C ATOM 291 O GLY A 22 1.415 -4.315 -0.414 1.00 0.00 O ATOM 0 H GLY A 22 -0.217 -2.663 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.850 -4.697 -2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.658 -3.920 -3.167 1.00 0.00 H new ATOM 295 N LYS A 23 0.464 -6.185 -1.190 1.00 0.00 N ATOM 296 CA LYS A 23 1.081 -7.083 -0.227 1.00 0.00 C ATOM 297 C LYS A 23 2.451 -7.507 -0.759 1.00 0.00 C ATOM 298 O LYS A 23 2.631 -8.654 -1.162 1.00 0.00 O ATOM 299 CB LYS A 23 0.150 -8.285 0.011 1.00 0.00 C ATOM 300 CG LYS A 23 0.613 -9.170 1.181 1.00 0.00 C ATOM 301 CD LYS A 23 -0.118 -10.523 1.200 1.00 0.00 C ATOM 302 CE LYS A 23 -1.648 -10.411 1.263 1.00 0.00 C ATOM 303 NZ LYS A 23 -2.106 -9.693 2.466 1.00 0.00 N ATOM 0 H LYS A 23 -0.169 -6.657 -1.835 1.00 0.00 H new ATOM 0 HA LYS A 23 1.231 -6.589 0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.859 -7.924 0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.100 -8.886 -0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.687 -9.339 1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.437 -8.649 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.157 -11.085 0.307 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.229 -11.099 2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.009 -9.894 0.374 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.084 -11.410 1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.141 -9.597 2.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.829 -10.226 3.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.672 -8.748 2.493 1.00 0.00 H new ATOM 317 N GLY A 24 3.432 -6.601 -0.759 1.00 0.00 N ATOM 318 CA GLY A 24 4.788 -6.994 -1.098 1.00 0.00 C ATOM 319 C GLY A 24 5.804 -5.860 -0.961 1.00 0.00 C ATOM 320 O GLY A 24 5.409 -4.692 -0.911 1.00 0.00 O ATOM 0 H GLY A 24 3.311 -5.614 -0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.090 -7.821 -0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.805 -7.364 -2.123 1.00 0.00 H new ATOM 324 N PRO A 25 7.109 -6.195 -0.923 1.00 0.00 N ATOM 325 CA PRO A 25 8.211 -5.258 -0.735 1.00 0.00 C ATOM 326 C PRO A 25 8.144 -4.024 -1.633 1.00 0.00 C ATOM 327 O PRO A 25 8.442 -2.925 -1.175 1.00 0.00 O ATOM 328 CB PRO A 25 9.489 -6.057 -1.004 1.00 0.00 C ATOM 329 CG PRO A 25 9.096 -7.470 -0.587 1.00 0.00 C ATOM 330 CD PRO A 25 7.632 -7.554 -1.016 1.00 0.00 C ATOM 0 HA PRO A 25 8.171 -4.854 0.277 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.782 -6.011 -2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.331 -5.682 -0.422 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.707 -8.223 -1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.213 -7.622 0.486 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.544 -7.937 -2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 25 7.074 -8.232 -0.370 1.00 0.00 H new ATOM 338 N LYS A 26 7.748 -4.204 -2.899 1.00 0.00 N ATOM 339 CA LYS A 26 7.601 -3.116 -3.862 1.00 0.00 C ATOM 340 C LYS A 26 6.791 -1.957 -3.277 1.00 0.00 C ATOM 341 O LYS A 26 7.064 -0.795 -3.571 1.00 0.00 O ATOM 342 CB LYS A 26 6.932 -3.634 -5.143 1.00 0.00 C ATOM 343 CG LYS A 26 7.843 -4.598 -5.916 1.00 0.00 C ATOM 344 CD LYS A 26 7.171 -5.015 -7.231 1.00 0.00 C ATOM 345 CE LYS A 26 8.086 -5.956 -8.030 1.00 0.00 C ATOM 346 NZ LYS A 26 7.485 -6.360 -9.318 1.00 0.00 N ATOM 0 H LYS A 26 7.519 -5.121 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 26 8.596 -2.742 -4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.002 -4.141 -4.887 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.670 -2.791 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.800 -4.119 -6.123 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.052 -5.479 -5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.224 -5.512 -7.020 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.942 -4.130 -7.825 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.040 -5.462 -8.215 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.298 -6.845 -7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.138 -6.994 -9.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.588 -6.855 -9.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.306 -5.515 -9.898 1.00 0.00 H new ATOM 360 N TYR A 27 5.790 -2.278 -2.456 1.00 0.00 N ATOM 361 CA TYR A 27 4.996 -1.305 -1.751 1.00 0.00 C ATOM 362 C TYR A 27 5.581 -1.115 -0.354 1.00 0.00 C ATOM 363 O TYR A 27 5.921 -0.006 0.055 1.00 0.00 O ATOM 364 CB TYR A 27 3.571 -1.846 -1.631 1.00 0.00 C ATOM 365 CG TYR A 27 2.770 -1.906 -2.922 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.122 -2.824 -3.929 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.670 -1.054 -3.121 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.451 -2.810 -5.164 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.043 -0.993 -4.377 1.00 0.00 C ATOM 370 CZ TYR A 27 1.415 -1.890 -5.389 1.00 0.00 C ATOM 371 OH TYR A 27 0.771 -1.882 -6.589 1.00 0.00 O ATOM 0 H TYR A 27 5.514 -3.242 -2.268 1.00 0.00 H new ATOM 0 HA TYR A 27 4.993 -0.353 -2.282 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.619 -2.850 -1.210 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.027 -1.227 -0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.910 -3.541 -3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.306 -0.445 -2.307 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.732 -3.507 -5.940 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.276 -0.256 -4.563 1.00 0.00 H new ATOM 0 HH TYR A 27 0.080 -1.188 -6.585 1.00 0.00 H new ATOM 381 N CYS A 28 5.672 -2.217 0.387 1.00 0.00 N ATOM 382 CA CYS A 28 5.931 -2.206 1.821 1.00 0.00 C ATOM 383 C CYS A 28 7.261 -1.541 2.176 1.00 0.00 C ATOM 384 O CYS A 28 7.379 -0.899 3.222 1.00 0.00 O ATOM 385 CB CYS A 28 5.829 -3.626 2.394 1.00 0.00 C ATOM 386 SG CYS A 28 5.053 -3.660 4.025 1.00 0.00 S ATOM 0 H CYS A 28 5.566 -3.155 0.001 1.00 0.00 H new ATOM 0 HA CYS A 28 5.160 -1.593 2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.255 -4.250 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.827 -4.060 2.461 1.00 0.00 H new ATOM 391 N GLY A 29 8.241 -1.596 1.274 1.00 0.00 N ATOM 392 CA GLY A 29 9.454 -0.813 1.358 1.00 0.00 C ATOM 393 C GLY A 29 9.120 0.663 1.593 1.00 0.00 C ATOM 394 O GLY A 29 8.114 1.165 1.084 1.00 0.00 O ATOM 0 H GLY A 29 8.204 -2.200 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.079 -1.185 2.170 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.029 -0.921 0.438 1.00 0.00 H new ATOM 398 N ARG A 30 9.912 1.350 2.415 1.00 0.00 N ATOM 399 CA ARG A 30 9.687 2.749 2.765 1.00 0.00 C ATOM 400 C ARG A 30 10.506 3.667 1.859 1.00 0.00 C ATOM 401 O ARG A 30 10.080 4.785 1.589 1.00 0.00 O ATOM 402 CB ARG A 30 10.011 2.982 4.247 1.00 0.00 C ATOM 403 CG ARG A 30 9.175 2.136 5.224 1.00 0.00 C ATOM 404 CD ARG A 30 7.663 2.394 5.129 1.00 0.00 C ATOM 405 NE ARG A 30 7.054 1.659 4.010 1.00 0.00 N ATOM 406 CZ ARG A 30 5.930 2.000 3.370 1.00 0.00 C ATOM 407 NH1 ARG A 30 5.128 2.924 3.897 1.00 0.00 N ATOM 408 NH2 ARG A 30 5.611 1.414 2.218 1.00 0.00 N ATOM 409 OXT ARG A 30 11.684 3.171 1.392 1.00 0.00 O ATOM 0 H ARG A 30 10.736 0.946 2.860 1.00 0.00 H new ATOM 0 HA ARG A 30 8.635 2.989 2.610 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.067 2.768 4.413 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.859 4.036 4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.367 1.080 5.032 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.506 2.340 6.242 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.184 2.098 6.062 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.483 3.462 5.004 1.00 0.00 H new ATOM 0 HE ARG A 30 7.531 0.815 3.694 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.373 3.366 4.783 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.269 3.189 3.415 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.224 0.703 1.821 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.753 1.676 1.733 1.00 0.00 H new TER 424 ARG A 30