USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 333 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 6 CYS SG : rot -170:sc= -5.85! USER MOD Set 1.2: A 7 THR OG1 : rot -82:sc= -0.349 USER MOD Set 1.3: A 9 CYS SG : rot -102:sc= -0.0494 USER MOD Set 1.4: A 39 CYS SG : rot 65:sc= -1.15! USER MOD Set 1.5: A 42 CYS SG : rot 83:sc= -7.15! USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -10:sc= -0.633 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.25 X(o=-1.3,f=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 118:sc= 0.637 USER MOD Single : A 29 SER OG : rot 180:sc= -0.103 USER MOD Single : A 46 LYS NZ :NH3+ 132:sc= -1.48 (180deg=-3.13!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.634 -8.685 1.592 1.00 0.00 N ATOM 40 CA LYS A 3 -0.884 -7.504 1.198 1.00 0.00 C ATOM 41 C LYS A 3 -1.265 -7.116 -0.231 1.00 0.00 C ATOM 42 O LYS A 3 -1.717 -7.957 -1.007 1.00 0.00 O ATOM 43 CB LYS A 3 0.616 -7.733 1.394 1.00 0.00 C ATOM 44 CG LYS A 3 1.103 -7.096 2.698 1.00 0.00 C ATOM 45 CD LYS A 3 1.407 -8.165 3.749 1.00 0.00 C ATOM 46 CE LYS A 3 0.198 -8.402 4.656 1.00 0.00 C ATOM 47 NZ LYS A 3 0.499 -9.450 5.657 1.00 0.00 N ATOM 0 HA LYS A 3 -1.141 -6.659 1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.825 -8.803 1.407 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.165 -7.311 0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.998 -6.504 2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.344 -6.412 3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.684 -9.097 3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.262 -7.856 4.350 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.072 -7.475 5.161 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.662 -8.700 4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.332 -9.599 6.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.735 -10.338 5.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.306 -9.151 6.241 1.00 0.00 H new ATOM 60 N TYR A 4 -1.069 -5.842 -0.537 1.00 0.00 N ATOM 61 CA TYR A 4 -1.387 -5.332 -1.860 1.00 0.00 C ATOM 62 C TYR A 4 -0.143 -4.755 -2.539 1.00 0.00 C ATOM 63 O TYR A 4 0.956 -4.828 -1.992 1.00 0.00 O ATOM 64 CB TYR A 4 -2.403 -4.208 -1.645 1.00 0.00 C ATOM 65 CG TYR A 4 -3.086 -4.239 -0.277 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.409 -3.801 0.843 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.380 -4.707 -0.161 1.00 0.00 C ATOM 68 CE1 TYR A 4 -3.052 -3.830 2.131 1.00 0.00 C ATOM 69 CE2 TYR A 4 -5.023 -4.736 1.127 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.327 -4.296 2.209 1.00 0.00 C ATOM 71 OH TYR A 4 -4.934 -4.324 3.426 1.00 0.00 O ATOM 0 H TYR A 4 -0.694 -5.147 0.109 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.772 -6.129 -2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.899 -3.249 -1.766 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.165 -4.268 -2.422 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.396 -3.436 0.753 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.910 -5.051 -1.037 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.533 -3.489 3.015 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.035 -5.099 1.231 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.842 -4.680 3.330 1.00 0.00 H new ATOM 81 N VAL A 5 -0.359 -4.195 -3.720 1.00 0.00 N ATOM 82 CA VAL A 5 0.731 -3.607 -4.479 1.00 0.00 C ATOM 83 C VAL A 5 0.180 -2.503 -5.384 1.00 0.00 C ATOM 84 O VAL A 5 -0.991 -2.531 -5.759 1.00 0.00 O ATOM 85 CB VAL A 5 1.478 -4.696 -5.252 1.00 0.00 C ATOM 86 CG1 VAL A 5 2.479 -4.083 -6.234 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.173 -5.668 -4.296 1.00 0.00 C ATOM 0 H VAL A 5 -1.273 -4.136 -4.170 1.00 0.00 H new ATOM 0 HA VAL A 5 1.457 -3.146 -3.809 1.00 0.00 H new ATOM 0 HB VAL A 5 0.745 -5.260 -5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.996 -4.879 -6.770 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.949 -3.450 -6.946 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.205 -3.483 -5.686 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.696 -6.432 -4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.889 -5.123 -3.680 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.430 -6.142 -3.655 1.00 0.00 H new ATOM 97 N CYS A 6 1.049 -1.558 -5.708 1.00 0.00 N ATOM 98 CA CYS A 6 0.664 -0.447 -6.561 1.00 0.00 C ATOM 99 C CYS A 6 0.469 -0.978 -7.983 1.00 0.00 C ATOM 100 O CYS A 6 0.941 -2.065 -8.313 1.00 0.00 O ATOM 101 CB CYS A 6 1.690 0.687 -6.512 1.00 0.00 C ATOM 102 SG CYS A 6 1.484 1.965 -7.806 1.00 0.00 S ATOM 0 H CYS A 6 2.020 -1.539 -5.395 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.272 -0.018 -6.202 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.634 1.167 -5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.688 0.259 -6.600 1.00 0.00 H new ATOM 0 HG CYS A 6 2.517 2.755 -7.804 1.00 0.00 H new ATOM 107 N THR A 7 -0.228 -0.187 -8.786 1.00 0.00 N ATOM 108 CA THR A 7 -0.491 -0.565 -10.164 1.00 0.00 C ATOM 109 C THR A 7 0.660 -0.120 -11.068 1.00 0.00 C ATOM 110 O THR A 7 1.486 -0.936 -11.475 1.00 0.00 O ATOM 111 CB THR A 7 -1.843 0.028 -10.566 1.00 0.00 C ATOM 112 OG1 THR A 7 -1.901 1.267 -9.866 1.00 0.00 O ATOM 113 CG2 THR A 7 -3.022 -0.771 -10.008 1.00 0.00 C ATOM 0 H THR A 7 -0.618 0.714 -8.509 1.00 0.00 H new ATOM 0 HA THR A 7 -0.548 -1.648 -10.273 1.00 0.00 H new ATOM 0 HB THR A 7 -1.913 0.067 -11.653 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.198 1.109 -8.945 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.957 -0.308 -10.323 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.979 -1.793 -10.384 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.971 -0.782 -8.919 1.00 0.00 H new ATOM 121 N VAL A 8 0.679 1.173 -11.355 1.00 0.00 N ATOM 122 CA VAL A 8 1.716 1.736 -12.203 1.00 0.00 C ATOM 123 C VAL A 8 3.054 1.069 -11.878 1.00 0.00 C ATOM 124 O VAL A 8 3.776 0.646 -12.779 1.00 0.00 O ATOM 125 CB VAL A 8 1.752 3.258 -12.045 1.00 0.00 C ATOM 126 CG1 VAL A 8 0.476 3.897 -12.596 1.00 0.00 C ATOM 127 CG2 VAL A 8 1.977 3.652 -10.584 1.00 0.00 C ATOM 0 H VAL A 8 -0.007 1.847 -11.015 1.00 0.00 H new ATOM 0 HA VAL A 8 1.501 1.536 -13.253 1.00 0.00 H new ATOM 0 HB VAL A 8 2.593 3.636 -12.627 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.528 4.979 -12.471 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.377 3.658 -13.655 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.388 3.510 -12.055 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.998 4.738 -10.499 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.167 3.256 -9.972 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.926 3.242 -10.239 1.00 0.00 H new ATOM 137 N CYS A 9 3.344 0.997 -10.587 1.00 0.00 N ATOM 138 CA CYS A 9 4.582 0.389 -10.131 1.00 0.00 C ATOM 139 C CYS A 9 4.233 -0.752 -9.173 1.00 0.00 C ATOM 140 O CYS A 9 3.060 -0.998 -8.896 1.00 0.00 O ATOM 141 CB CYS A 9 5.510 1.416 -9.479 1.00 0.00 C ATOM 142 SG CYS A 9 5.388 1.514 -7.656 1.00 0.00 S ATOM 0 H CYS A 9 2.743 1.350 -9.843 1.00 0.00 H new ATOM 0 HA CYS A 9 5.130 -0.009 -10.985 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.539 1.177 -9.748 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.292 2.399 -9.897 1.00 0.00 H new ATOM 0 HG CYS A 9 4.679 2.552 -7.324 1.00 0.00 H new ATOM 147 N GLY A 10 5.272 -1.420 -8.695 1.00 0.00 N ATOM 148 CA GLY A 10 5.090 -2.529 -7.774 1.00 0.00 C ATOM 149 C GLY A 10 4.975 -2.032 -6.332 1.00 0.00 C ATOM 150 O GLY A 10 3.970 -1.429 -5.958 1.00 0.00 O ATOM 0 H GLY A 10 6.243 -1.215 -8.928 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.192 -3.086 -8.043 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.930 -3.218 -7.859 1.00 0.00 H new ATOM 154 N TYR A 11 6.017 -2.304 -5.561 1.00 0.00 N ATOM 155 CA TYR A 11 6.046 -1.891 -4.168 1.00 0.00 C ATOM 156 C TYR A 11 4.826 -2.425 -3.413 1.00 0.00 C ATOM 157 O TYR A 11 3.695 -2.043 -3.706 1.00 0.00 O ATOM 158 CB TYR A 11 5.995 -0.362 -4.180 1.00 0.00 C ATOM 159 CG TYR A 11 5.691 0.261 -2.816 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.682 0.343 -1.859 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.426 0.740 -2.542 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.396 0.930 -0.575 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.140 1.326 -1.258 1.00 0.00 C ATOM 164 CZ TYR A 11 5.139 1.392 -0.338 1.00 0.00 C ATOM 165 OH TYR A 11 4.868 1.946 0.874 1.00 0.00 O ATOM 0 H TYR A 11 6.848 -2.806 -5.874 1.00 0.00 H new ATOM 0 HA TYR A 11 6.937 -2.275 -3.672 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.951 0.020 -4.538 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.236 -0.040 -4.893 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.672 -0.033 -2.073 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.650 0.675 -3.291 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.163 1.002 0.182 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.154 1.704 -1.031 1.00 0.00 H new ATOM 0 HH TYR A 11 5.620 1.788 1.482 1.00 0.00 H new ATOM 175 N GLU A 12 5.099 -3.300 -2.456 1.00 0.00 N ATOM 176 CA GLU A 12 4.038 -3.889 -1.657 1.00 0.00 C ATOM 177 C GLU A 12 3.917 -3.163 -0.316 1.00 0.00 C ATOM 178 O GLU A 12 4.924 -2.858 0.321 1.00 0.00 O ATOM 179 CB GLU A 12 4.275 -5.387 -1.451 1.00 0.00 C ATOM 180 CG GLU A 12 5.507 -5.631 -0.578 1.00 0.00 C ATOM 181 CD GLU A 12 5.872 -7.117 -0.548 1.00 0.00 C ATOM 182 OE1 GLU A 12 5.585 -7.845 -1.509 1.00 0.00 O ATOM 183 OE2 GLU A 12 6.475 -7.509 0.523 1.00 0.00 O ATOM 0 H GLU A 12 6.039 -3.615 -2.216 1.00 0.00 H new ATOM 0 HA GLU A 12 3.097 -3.774 -2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.399 -5.837 -0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.407 -5.874 -2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.349 -5.054 -0.961 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.314 -5.280 0.436 1.00 0.00 H new ATOM 191 N TYR A 13 2.677 -2.908 0.072 1.00 0.00 N ATOM 192 CA TYR A 13 2.412 -2.223 1.326 1.00 0.00 C ATOM 193 C TYR A 13 2.259 -3.222 2.475 1.00 0.00 C ATOM 194 O TYR A 13 1.569 -4.231 2.337 1.00 0.00 O ATOM 195 CB TYR A 13 1.087 -1.483 1.131 1.00 0.00 C ATOM 196 CG TYR A 13 0.522 -0.869 2.413 1.00 0.00 C ATOM 197 CD1 TYR A 13 0.958 0.370 2.836 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.425 -1.555 3.147 1.00 0.00 C ATOM 199 CE1 TYR A 13 0.426 0.948 4.043 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.957 -0.977 4.354 1.00 0.00 C ATOM 201 CZ TYR A 13 -0.505 0.246 4.742 1.00 0.00 C ATOM 202 OH TYR A 13 -1.007 0.791 5.882 1.00 0.00 O ATOM 0 H TYR A 13 1.844 -3.163 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 13 3.233 -1.552 1.577 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.229 -0.693 0.394 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.353 -2.175 0.718 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.699 0.907 2.262 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.767 -2.525 2.816 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.759 1.917 4.385 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.698 -1.503 4.938 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.663 0.179 6.276 1.00 0.00 H new ATOM 212 N ASP A 14 2.915 -2.907 3.582 1.00 0.00 N ATOM 213 CA ASP A 14 2.861 -3.764 4.754 1.00 0.00 C ATOM 214 C ASP A 14 1.984 -3.107 5.821 1.00 0.00 C ATOM 215 O ASP A 14 2.383 -2.119 6.435 1.00 0.00 O ATOM 216 CB ASP A 14 4.255 -3.972 5.349 1.00 0.00 C ATOM 217 CG ASP A 14 4.808 -5.393 5.221 1.00 0.00 C ATOM 218 OD1 ASP A 14 5.342 -5.960 6.186 1.00 0.00 O ATOM 219 OD2 ASP A 14 4.672 -5.928 4.055 1.00 0.00 O ATOM 0 H ASP A 14 3.487 -2.070 3.692 1.00 0.00 H new ATOM 0 HA ASP A 14 2.452 -4.727 4.449 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.947 -3.284 4.863 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.227 -3.703 6.405 1.00 0.00 H new ATOM 225 N PRO A 15 0.775 -3.698 6.015 1.00 0.00 N ATOM 226 CA PRO A 15 -0.162 -3.181 6.998 1.00 0.00 C ATOM 227 C PRO A 15 0.280 -3.539 8.419 1.00 0.00 C ATOM 228 O PRO A 15 0.061 -2.770 9.353 1.00 0.00 O ATOM 229 CB PRO A 15 -1.503 -3.789 6.622 1.00 0.00 C ATOM 230 CG PRO A 15 -1.186 -4.981 5.734 1.00 0.00 C ATOM 231 CD PRO A 15 0.269 -4.870 5.307 1.00 0.00 C ATOM 0 HA PRO A 15 -0.218 -2.092 6.993 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.054 -4.099 7.510 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.126 -3.065 6.097 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.356 -5.914 6.272 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.840 -4.992 4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.829 -5.766 5.574 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.357 -4.749 4.227 1.00 0.00 H new ATOM 239 N ALA A 16 0.893 -4.708 8.536 1.00 0.00 N ATOM 240 CA ALA A 16 1.367 -5.178 9.827 1.00 0.00 C ATOM 241 C ALA A 16 2.616 -4.388 10.225 1.00 0.00 C ATOM 242 O ALA A 16 3.084 -4.490 11.357 1.00 0.00 O ATOM 243 CB ALA A 16 1.627 -6.684 9.758 1.00 0.00 C ATOM 0 H ALA A 16 1.072 -5.343 7.758 1.00 0.00 H new ATOM 0 HA ALA A 16 0.613 -5.012 10.596 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.983 -7.037 10.726 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.703 -7.201 9.500 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.381 -6.889 8.998 1.00 0.00 H new ATOM 249 N GLU A 17 3.120 -3.619 9.270 1.00 0.00 N ATOM 250 CA GLU A 17 4.305 -2.813 9.507 1.00 0.00 C ATOM 251 C GLU A 17 3.934 -1.330 9.567 1.00 0.00 C ATOM 252 O GLU A 17 4.211 -0.656 10.558 1.00 0.00 O ATOM 253 CB GLU A 17 5.366 -3.071 8.436 1.00 0.00 C ATOM 254 CG GLU A 17 6.772 -2.826 8.987 1.00 0.00 C ATOM 255 CD GLU A 17 7.021 -3.662 10.245 1.00 0.00 C ATOM 256 OE1 GLU A 17 7.354 -4.852 10.143 1.00 0.00 O ATOM 257 OE2 GLU A 17 6.857 -3.032 11.359 1.00 0.00 O ATOM 0 H GLU A 17 2.729 -3.538 8.331 1.00 0.00 H new ATOM 0 HA GLU A 17 4.730 -3.100 10.469 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.285 -4.098 8.079 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.189 -2.421 7.579 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.513 -3.076 8.227 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.897 -1.768 9.218 1.00 0.00 H new ATOM 265 N GLY A 18 3.314 -0.864 8.492 1.00 0.00 N ATOM 266 CA GLY A 18 2.903 0.527 8.410 1.00 0.00 C ATOM 267 C GLY A 18 3.639 1.250 7.280 1.00 0.00 C ATOM 268 O GLY A 18 3.705 0.751 6.158 1.00 0.00 O ATOM 0 H GLY A 18 3.087 -1.425 7.671 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.827 0.583 8.243 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.104 1.026 9.358 1.00 0.00 H new ATOM 272 N ASP A 19 4.174 2.415 7.616 1.00 0.00 N ATOM 273 CA ASP A 19 4.903 3.212 6.644 1.00 0.00 C ATOM 274 C ASP A 19 5.412 4.489 7.316 1.00 0.00 C ATOM 275 O ASP A 19 4.627 5.262 7.862 1.00 0.00 O ATOM 276 CB ASP A 19 4.000 3.619 5.478 1.00 0.00 C ATOM 277 CG ASP A 19 4.698 3.704 4.119 1.00 0.00 C ATOM 278 OD1 ASP A 19 5.183 2.695 3.586 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.735 4.883 3.597 1.00 0.00 O ATOM 0 H ASP A 19 4.117 2.826 8.548 1.00 0.00 H new ATOM 0 HA ASP A 19 5.730 2.611 6.267 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.181 2.903 5.405 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.556 4.589 5.703 1.00 0.00 H new ATOM 285 N PRO A 20 6.757 4.674 7.253 1.00 0.00 N ATOM 286 CA PRO A 20 7.380 5.844 7.849 1.00 0.00 C ATOM 287 C PRO A 20 7.133 7.091 6.997 1.00 0.00 C ATOM 288 O PRO A 20 6.927 8.180 7.530 1.00 0.00 O ATOM 289 CB PRO A 20 8.853 5.488 7.968 1.00 0.00 C ATOM 290 CG PRO A 20 9.079 4.326 7.014 1.00 0.00 C ATOM 291 CD PRO A 20 7.718 3.779 6.615 1.00 0.00 C ATOM 0 HA PRO A 20 6.963 6.091 8.826 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.483 6.338 7.705 1.00 0.00 H new ATOM 0 HB3 PRO A 20 9.106 5.209 8.991 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.631 4.656 6.134 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.677 3.550 7.492 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.595 3.774 5.532 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.589 2.752 6.956 1.00 0.00 H new ATOM 299 N ASP A 21 7.162 6.889 5.688 1.00 0.00 N ATOM 300 CA ASP A 21 6.944 7.983 4.757 1.00 0.00 C ATOM 301 C ASP A 21 5.762 8.828 5.238 1.00 0.00 C ATOM 302 O ASP A 21 5.882 10.043 5.386 1.00 0.00 O ATOM 303 CB ASP A 21 6.612 7.459 3.359 1.00 0.00 C ATOM 304 CG ASP A 21 7.054 8.364 2.207 1.00 0.00 C ATOM 305 OD1 ASP A 21 8.256 8.522 1.944 1.00 0.00 O ATOM 306 OD2 ASP A 21 6.093 8.929 1.558 1.00 0.00 O ATOM 0 H ASP A 21 7.333 5.984 5.250 1.00 0.00 H new ATOM 0 HA ASP A 21 7.858 8.575 4.712 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.079 6.482 3.233 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.535 7.309 3.290 1.00 0.00 H new ATOM 312 N ASN A 22 4.647 8.151 5.468 1.00 0.00 N ATOM 313 CA ASN A 22 3.444 8.824 5.929 1.00 0.00 C ATOM 314 C ASN A 22 3.228 8.514 7.412 1.00 0.00 C ATOM 315 O ASN A 22 2.092 8.455 7.878 1.00 0.00 O ATOM 316 CB ASN A 22 2.213 8.339 5.161 1.00 0.00 C ATOM 317 CG ASN A 22 2.148 8.978 3.772 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.390 9.900 3.520 1.00 0.00 O ATOM 319 ND2 ASN A 22 2.981 8.437 2.888 1.00 0.00 N ATOM 0 H ASN A 22 4.551 7.143 5.344 1.00 0.00 H new ATOM 0 HA ASN A 22 3.573 9.894 5.766 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.244 7.254 5.065 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.310 8.584 5.721 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.012 8.792 1.932 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.589 7.667 3.165 1.00 0.00 H new ATOM 326 N GLY A 23 4.337 8.324 8.112 1.00 0.00 N ATOM 327 CA GLY A 23 4.284 8.022 9.532 1.00 0.00 C ATOM 328 C GLY A 23 3.070 7.151 9.862 1.00 0.00 C ATOM 329 O GLY A 23 1.988 7.667 10.139 1.00 0.00 O ATOM 0 H GLY A 23 5.278 8.373 7.722 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.197 7.508 9.833 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.237 8.949 10.103 1.00 0.00 H new ATOM 333 N VAL A 24 3.290 5.845 9.821 1.00 0.00 N ATOM 334 CA VAL A 24 2.228 4.897 10.112 1.00 0.00 C ATOM 335 C VAL A 24 2.752 3.830 11.074 1.00 0.00 C ATOM 336 O VAL A 24 3.927 3.471 11.029 1.00 0.00 O ATOM 337 CB VAL A 24 1.679 4.311 8.810 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.650 3.215 9.093 1.00 0.00 C ATOM 339 CG2 VAL A 24 1.083 5.406 7.923 1.00 0.00 C ATOM 0 H VAL A 24 4.189 5.421 9.591 1.00 0.00 H new ATOM 0 HA VAL A 24 1.394 5.397 10.605 1.00 0.00 H new ATOM 0 HB VAL A 24 2.511 3.859 8.270 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.276 2.815 8.151 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.119 2.415 9.666 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.179 3.633 9.665 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.700 4.962 7.004 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.269 5.901 8.453 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.854 6.136 7.679 1.00 0.00 H new ATOM 349 N LYS A 25 1.854 3.352 11.923 1.00 0.00 N ATOM 350 CA LYS A 25 2.211 2.332 12.895 1.00 0.00 C ATOM 351 C LYS A 25 1.924 0.950 12.306 1.00 0.00 C ATOM 352 O LYS A 25 1.150 0.823 11.359 1.00 0.00 O ATOM 353 CB LYS A 25 1.505 2.592 14.227 1.00 0.00 C ATOM 354 CG LYS A 25 0.038 2.163 14.163 1.00 0.00 C ATOM 355 CD LYS A 25 -0.539 1.970 15.567 1.00 0.00 C ATOM 356 CE LYS A 25 -2.057 1.787 15.516 1.00 0.00 C ATOM 357 NZ LYS A 25 -2.741 2.965 16.095 1.00 0.00 N ATOM 0 H LYS A 25 0.880 3.652 11.958 1.00 0.00 H new ATOM 0 HA LYS A 25 3.278 2.370 13.113 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.012 2.048 15.024 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.567 3.652 14.475 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.542 2.915 13.628 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.049 1.234 13.600 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.080 1.100 16.036 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.294 2.833 16.186 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.377 1.644 14.484 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.340 0.889 16.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.771 2.824 16.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.448 3.084 17.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.485 3.816 15.554 1.00 0.00 H new ATOM 370 N PRO A 26 2.581 -0.078 12.907 1.00 0.00 N ATOM 371 CA PRO A 26 2.404 -1.447 12.452 1.00 0.00 C ATOM 372 C PRO A 26 1.051 -2.004 12.900 1.00 0.00 C ATOM 373 O PRO A 26 0.549 -1.642 13.964 1.00 0.00 O ATOM 374 CB PRO A 26 3.583 -2.210 13.034 1.00 0.00 C ATOM 375 CG PRO A 26 4.117 -1.350 14.168 1.00 0.00 C ATOM 376 CD PRO A 26 3.505 0.034 14.031 1.00 0.00 C ATOM 0 HA PRO A 26 2.390 -1.531 11.365 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.273 -3.189 13.399 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.350 -2.380 12.278 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.860 -1.787 15.133 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.205 -1.293 14.124 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.985 0.329 14.943 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.269 0.788 13.842 1.00 0.00 H new ATOM 384 N GLY A 27 0.500 -2.874 12.067 1.00 0.00 N ATOM 385 CA GLY A 27 -0.785 -3.484 12.364 1.00 0.00 C ATOM 386 C GLY A 27 -1.932 -2.658 11.780 1.00 0.00 C ATOM 387 O GLY A 27 -3.102 -2.971 11.997 1.00 0.00 O ATOM 0 H GLY A 27 0.920 -3.171 11.186 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.815 -4.494 11.956 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.909 -3.573 13.443 1.00 0.00 H new ATOM 391 N THR A 28 -1.558 -1.618 11.049 1.00 0.00 N ATOM 392 CA THR A 28 -2.541 -0.744 10.431 1.00 0.00 C ATOM 393 C THR A 28 -3.041 -1.349 9.118 1.00 0.00 C ATOM 394 O THR A 28 -2.374 -2.196 8.526 1.00 0.00 O ATOM 395 CB THR A 28 -1.906 0.637 10.261 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.631 1.060 11.594 1.00 0.00 O ATOM 397 CG2 THR A 28 -2.898 1.677 9.737 1.00 0.00 C ATOM 0 H THR A 28 -0.587 -1.361 10.871 1.00 0.00 H new ATOM 0 HA THR A 28 -3.425 -0.635 11.060 1.00 0.00 H new ATOM 0 HB THR A 28 -1.060 0.565 9.577 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.665 1.176 11.708 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.396 2.639 9.635 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.278 1.361 8.766 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.728 1.773 10.437 1.00 0.00 H new ATOM 405 N SER A 29 -4.213 -0.891 8.701 1.00 0.00 N ATOM 406 CA SER A 29 -4.810 -1.376 7.468 1.00 0.00 C ATOM 407 C SER A 29 -4.802 -0.270 6.412 1.00 0.00 C ATOM 408 O SER A 29 -5.107 0.883 6.712 1.00 0.00 O ATOM 409 CB SER A 29 -6.238 -1.872 7.706 1.00 0.00 C ATOM 410 OG SER A 29 -7.190 -0.814 7.630 1.00 0.00 O ATOM 0 H SER A 29 -4.765 -0.190 9.195 1.00 0.00 H new ATOM 0 HA SER A 29 -4.217 -2.217 7.108 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.484 -2.635 6.968 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.299 -2.345 8.686 1.00 0.00 H new ATOM 0 HG SER A 29 -8.089 -1.171 7.786 1.00 0.00 H new ATOM 416 N PHE A 30 -4.448 -0.659 5.195 1.00 0.00 N ATOM 417 CA PHE A 30 -4.396 0.285 4.093 1.00 0.00 C ATOM 418 C PHE A 30 -5.742 0.990 3.910 1.00 0.00 C ATOM 419 O PHE A 30 -5.797 2.108 3.400 1.00 0.00 O ATOM 420 CB PHE A 30 -4.080 -0.519 2.830 1.00 0.00 C ATOM 421 CG PHE A 30 -3.806 0.343 1.596 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.828 1.002 0.986 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.541 0.450 1.108 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.574 1.802 -0.159 1.00 0.00 C ATOM 425 CE2 PHE A 30 -2.287 1.250 -0.037 1.00 0.00 C ATOM 426 CZ PHE A 30 -3.309 1.909 -0.647 1.00 0.00 C ATOM 0 H PHE A 30 -4.194 -1.616 4.949 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.641 1.046 4.291 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.211 -1.149 3.021 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.916 -1.185 2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.833 0.917 1.373 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.730 -0.074 1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.385 2.326 -0.643 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.282 1.335 -0.424 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.116 2.517 -1.519 1.00 0.00 H new ATOM 436 N ASP A 31 -6.794 0.308 4.337 1.00 0.00 N ATOM 437 CA ASP A 31 -8.136 0.855 4.228 1.00 0.00 C ATOM 438 C ASP A 31 -8.321 1.953 5.277 1.00 0.00 C ATOM 439 O ASP A 31 -9.365 2.602 5.323 1.00 0.00 O ATOM 440 CB ASP A 31 -9.192 -0.223 4.479 1.00 0.00 C ATOM 441 CG ASP A 31 -10.524 -0.003 3.759 1.00 0.00 C ATOM 442 OD1 ASP A 31 -10.577 0.625 2.691 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.552 -0.515 4.346 1.00 0.00 O ATOM 0 H ASP A 31 -6.745 -0.619 4.759 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.258 1.251 3.220 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.785 -1.187 4.173 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.381 -0.283 5.551 1.00 0.00 H new ATOM 449 N ASP A 32 -7.293 2.126 6.094 1.00 0.00 N ATOM 450 CA ASP A 32 -7.330 3.134 7.140 1.00 0.00 C ATOM 451 C ASP A 32 -6.281 4.208 6.844 1.00 0.00 C ATOM 452 O ASP A 32 -6.040 5.089 7.668 1.00 0.00 O ATOM 453 CB ASP A 32 -7.008 2.523 8.505 1.00 0.00 C ATOM 454 CG ASP A 32 -8.161 2.543 9.511 1.00 0.00 C ATOM 455 OD1 ASP A 32 -8.135 3.296 10.496 1.00 0.00 O ATOM 456 OD2 ASP A 32 -9.128 1.732 9.247 1.00 0.00 O ATOM 0 H ASP A 32 -6.429 1.585 6.053 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.333 3.560 7.163 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.692 1.490 8.358 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.161 3.058 8.935 1.00 0.00 H new ATOM 462 N LEU A 33 -5.687 4.101 5.664 1.00 0.00 N ATOM 463 CA LEU A 33 -4.670 5.052 5.249 1.00 0.00 C ATOM 464 C LEU A 33 -5.331 6.398 4.946 1.00 0.00 C ATOM 465 O LEU A 33 -6.512 6.451 4.606 1.00 0.00 O ATOM 466 CB LEU A 33 -3.856 4.490 4.082 1.00 0.00 C ATOM 467 CG LEU A 33 -2.674 3.595 4.459 1.00 0.00 C ATOM 468 CD1 LEU A 33 -2.048 2.961 3.215 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.645 4.365 5.289 1.00 0.00 C ATOM 0 H LEU A 33 -5.891 3.370 4.982 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.955 5.221 6.054 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.526 3.921 3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.480 5.325 3.492 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.047 2.782 5.082 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.210 2.330 3.511 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.794 2.356 2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.693 3.745 2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.815 3.705 5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.272 5.211 4.712 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.114 4.728 6.204 1.00 0.00 H new ATOM 481 N PRO A 34 -4.520 7.481 5.084 1.00 0.00 N ATOM 482 CA PRO A 34 -5.014 8.823 4.829 1.00 0.00 C ATOM 483 C PRO A 34 -5.156 9.079 3.328 1.00 0.00 C ATOM 484 O PRO A 34 -4.495 8.430 2.518 1.00 0.00 O ATOM 485 CB PRO A 34 -4.006 9.746 5.496 1.00 0.00 C ATOM 486 CG PRO A 34 -2.749 8.916 5.696 1.00 0.00 C ATOM 487 CD PRO A 34 -3.117 7.456 5.486 1.00 0.00 C ATOM 0 HA PRO A 34 -6.013 8.987 5.232 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.803 10.618 4.874 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.386 10.116 6.449 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.975 9.220 4.992 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.346 9.068 6.697 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.493 6.997 4.719 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.977 6.877 6.399 1.00 0.00 H new ATOM 495 N ALA A 35 -6.024 10.026 3.001 1.00 0.00 N ATOM 496 CA ALA A 35 -6.261 10.375 1.610 1.00 0.00 C ATOM 497 C ALA A 35 -5.010 11.041 1.035 1.00 0.00 C ATOM 498 O ALA A 35 -4.794 11.024 -0.176 1.00 0.00 O ATOM 499 CB ALA A 35 -7.497 11.273 1.513 1.00 0.00 C ATOM 0 H ALA A 35 -6.571 10.562 3.675 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.459 9.481 1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.675 11.535 0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.364 10.743 1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.333 12.181 2.093 1.00 0.00 H new ATOM 505 N ASP A 36 -4.218 11.613 1.931 1.00 0.00 N ATOM 506 CA ASP A 36 -2.994 12.283 1.527 1.00 0.00 C ATOM 507 C ASP A 36 -1.877 11.249 1.375 1.00 0.00 C ATOM 508 O ASP A 36 -0.723 11.605 1.140 1.00 0.00 O ATOM 509 CB ASP A 36 -2.553 13.304 2.578 1.00 0.00 C ATOM 510 CG ASP A 36 -2.059 14.639 2.016 1.00 0.00 C ATOM 511 OD1 ASP A 36 -0.862 14.812 1.742 1.00 0.00 O ATOM 512 OD2 ASP A 36 -2.972 15.536 1.858 1.00 0.00 O ATOM 0 H ASP A 36 -4.400 11.626 2.934 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.186 12.795 0.584 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.390 13.497 3.249 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.758 12.864 3.179 1.00 0.00 H new ATOM 518 N TRP A 37 -2.259 9.988 1.516 1.00 0.00 N ATOM 519 CA TRP A 37 -1.304 8.899 1.397 1.00 0.00 C ATOM 520 C TRP A 37 -1.288 8.441 -0.063 1.00 0.00 C ATOM 521 O TRP A 37 -2.316 8.472 -0.737 1.00 0.00 O ATOM 522 CB TRP A 37 -1.635 7.770 2.375 1.00 0.00 C ATOM 523 CG TRP A 37 -0.586 6.658 2.420 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.327 6.424 3.373 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.377 5.631 1.427 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.106 5.326 3.068 1.00 0.00 N ATOM 527 CE2 TRP A 37 0.664 4.829 1.847 1.00 0.00 C ATOM 528 CE3 TRP A 37 -1.046 5.389 0.215 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.129 3.731 1.114 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.569 4.288 -0.506 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.478 3.470 -0.098 1.00 0.00 C ATOM 0 H TRP A 37 -3.217 9.696 1.712 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.302 9.233 1.667 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.747 8.190 3.374 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.597 7.337 2.102 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.439 7.020 4.267 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.866 4.949 3.634 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.863 6.004 -0.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.946 3.118 1.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.049 4.058 -1.446 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.788 2.638 -0.712 1.00 0.00 H new ATOM 542 N VAL A 38 -0.111 8.026 -0.507 1.00 0.00 N ATOM 543 CA VAL A 38 0.052 7.562 -1.874 1.00 0.00 C ATOM 544 C VAL A 38 1.321 6.713 -1.972 1.00 0.00 C ATOM 545 O VAL A 38 2.259 6.901 -1.199 1.00 0.00 O ATOM 546 CB VAL A 38 0.053 8.753 -2.834 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.362 9.303 -3.027 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.005 9.847 -2.349 1.00 0.00 C ATOM 0 H VAL A 38 0.739 8.001 0.056 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.786 6.928 -2.165 1.00 0.00 H new ATOM 0 HB VAL A 38 0.411 8.403 -3.802 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.333 10.149 -3.714 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.003 8.523 -3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.760 9.629 -2.066 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.987 10.682 -3.049 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.691 10.192 -1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.017 9.447 -2.287 1.00 0.00 H new ATOM 558 N CYS A 39 1.310 5.798 -2.930 1.00 0.00 N ATOM 559 CA CYS A 39 2.449 4.920 -3.139 1.00 0.00 C ATOM 560 C CYS A 39 3.728 5.743 -2.967 1.00 0.00 C ATOM 561 O CYS A 39 4.111 6.495 -3.862 1.00 0.00 O ATOM 562 CB CYS A 39 2.391 4.234 -4.506 1.00 0.00 C ATOM 563 SG CYS A 39 3.956 3.448 -5.037 1.00 0.00 S ATOM 0 H CYS A 39 0.531 5.645 -3.570 1.00 0.00 H new ATOM 0 HA CYS A 39 2.433 4.117 -2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.609 3.475 -4.483 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.098 4.971 -5.254 1.00 0.00 H new ATOM 0 HG CYS A 39 4.244 2.468 -4.233 1.00 0.00 H new ATOM 568 N PRO A 40 4.369 5.567 -1.781 1.00 0.00 N ATOM 569 CA PRO A 40 5.596 6.284 -1.481 1.00 0.00 C ATOM 570 C PRO A 40 6.780 5.691 -2.248 1.00 0.00 C ATOM 571 O PRO A 40 7.819 5.394 -1.661 1.00 0.00 O ATOM 572 CB PRO A 40 5.754 6.180 0.027 1.00 0.00 C ATOM 573 CG PRO A 40 4.869 5.022 0.460 1.00 0.00 C ATOM 574 CD PRO A 40 3.945 4.684 -0.699 1.00 0.00 C ATOM 0 HA PRO A 40 5.560 7.328 -1.794 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.794 6.000 0.299 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.452 7.106 0.516 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.476 4.158 0.729 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.290 5.293 1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.035 3.636 -0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.901 4.854 -0.436 1.00 0.00 H new ATOM 582 N VAL A 41 6.583 5.537 -3.549 1.00 0.00 N ATOM 583 CA VAL A 41 7.621 4.985 -4.403 1.00 0.00 C ATOM 584 C VAL A 41 7.575 5.677 -5.767 1.00 0.00 C ATOM 585 O VAL A 41 8.584 6.203 -6.234 1.00 0.00 O ATOM 586 CB VAL A 41 7.467 3.466 -4.498 1.00 0.00 C ATOM 587 CG1 VAL A 41 8.464 2.875 -5.498 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.617 2.812 -3.123 1.00 0.00 C ATOM 0 H VAL A 41 5.720 5.785 -4.033 1.00 0.00 H new ATOM 0 HA VAL A 41 8.606 5.173 -3.976 1.00 0.00 H new ATOM 0 HB VAL A 41 6.462 3.254 -4.862 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.333 1.794 -5.546 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.289 3.306 -6.484 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.480 3.104 -5.177 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.503 1.732 -3.219 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.603 3.038 -2.718 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.851 3.199 -2.451 1.00 0.00 H new ATOM 598 N CYS A 42 6.394 5.655 -6.367 1.00 0.00 N ATOM 599 CA CYS A 42 6.204 6.274 -7.667 1.00 0.00 C ATOM 600 C CYS A 42 5.260 7.466 -7.499 1.00 0.00 C ATOM 601 O CYS A 42 5.178 8.327 -8.374 1.00 0.00 O ATOM 602 CB CYS A 42 5.680 5.273 -8.699 1.00 0.00 C ATOM 603 SG CYS A 42 3.862 5.060 -8.708 1.00 0.00 S ATOM 0 H CYS A 42 5.559 5.218 -5.976 1.00 0.00 H new ATOM 0 HA CYS A 42 7.163 6.623 -8.050 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.999 5.594 -9.691 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.144 4.304 -8.513 1.00 0.00 H new ATOM 0 HG CYS A 42 3.318 6.006 -9.415 1.00 0.00 H new ATOM 608 N GLY A 43 4.570 7.479 -6.367 1.00 0.00 N ATOM 609 CA GLY A 43 3.635 8.551 -6.073 1.00 0.00 C ATOM 610 C GLY A 43 2.196 8.117 -6.356 1.00 0.00 C ATOM 611 O GLY A 43 1.252 8.839 -6.039 1.00 0.00 O ATOM 0 H GLY A 43 4.640 6.764 -5.643 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.731 8.845 -5.028 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.879 9.427 -6.674 1.00 0.00 H new ATOM 615 N ALA A 44 2.073 6.939 -6.952 1.00 0.00 N ATOM 616 CA ALA A 44 0.765 6.401 -7.282 1.00 0.00 C ATOM 617 C ALA A 44 -0.194 6.651 -6.116 1.00 0.00 C ATOM 618 O ALA A 44 0.197 6.557 -4.954 1.00 0.00 O ATOM 619 CB ALA A 44 0.895 4.914 -7.620 1.00 0.00 C ATOM 0 H ALA A 44 2.858 6.343 -7.214 1.00 0.00 H new ATOM 0 HA ALA A 44 0.355 6.901 -8.160 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.087 4.510 -7.868 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.563 4.792 -8.472 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.301 4.380 -6.761 1.00 0.00 H new ATOM 625 N PRO A 45 -1.465 6.974 -6.477 1.00 0.00 N ATOM 626 CA PRO A 45 -2.483 7.239 -5.475 1.00 0.00 C ATOM 627 C PRO A 45 -2.962 5.941 -4.823 1.00 0.00 C ATOM 628 O PRO A 45 -2.889 4.874 -5.430 1.00 0.00 O ATOM 629 CB PRO A 45 -3.587 7.972 -6.220 1.00 0.00 C ATOM 630 CG PRO A 45 -3.360 7.681 -7.694 1.00 0.00 C ATOM 631 CD PRO A 45 -1.965 7.096 -7.844 1.00 0.00 C ATOM 0 HA PRO A 45 -2.111 7.842 -4.647 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.570 7.626 -5.901 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.547 9.043 -6.023 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.109 6.982 -8.065 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.457 8.593 -8.283 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -1.993 6.127 -8.343 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.326 7.745 -8.443 1.00 0.00 H new ATOM 639 N LYS A 46 -3.440 6.074 -3.594 1.00 0.00 N ATOM 640 CA LYS A 46 -3.930 4.925 -2.853 1.00 0.00 C ATOM 641 C LYS A 46 -4.992 4.202 -3.685 1.00 0.00 C ATOM 642 O LYS A 46 -5.237 3.013 -3.487 1.00 0.00 O ATOM 643 CB LYS A 46 -4.419 5.350 -1.467 1.00 0.00 C ATOM 644 CG LYS A 46 -5.757 6.087 -1.560 1.00 0.00 C ATOM 645 CD LYS A 46 -6.075 6.812 -0.250 1.00 0.00 C ATOM 646 CE LYS A 46 -6.610 5.836 0.800 1.00 0.00 C ATOM 647 NZ LYS A 46 -5.497 5.096 1.435 1.00 0.00 N ATOM 0 H LYS A 46 -3.498 6.961 -3.093 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.123 4.213 -2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.527 4.472 -0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.676 5.995 -0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.725 6.806 -2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.552 5.378 -1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.177 7.301 0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.811 7.595 -0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.172 6.381 1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.302 5.134 0.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.611 5.117 2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.503 4.110 1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.593 5.541 1.178 1.00 0.00 H new ATOM 660 N SER A 47 -5.593 4.950 -4.598 1.00 0.00 N ATOM 661 CA SER A 47 -6.622 4.396 -5.461 1.00 0.00 C ATOM 662 C SER A 47 -5.981 3.552 -6.565 1.00 0.00 C ATOM 663 O SER A 47 -6.682 2.914 -7.349 1.00 0.00 O ATOM 664 CB SER A 47 -7.484 5.502 -6.071 1.00 0.00 C ATOM 665 OG SER A 47 -8.815 5.486 -5.560 1.00 0.00 O ATOM 0 H SER A 47 -5.387 5.936 -4.759 1.00 0.00 H new ATOM 0 HA SER A 47 -7.269 3.761 -4.856 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.029 6.471 -5.866 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.510 5.385 -7.154 1.00 0.00 H new ATOM 0 HG SER A 47 -9.333 6.208 -5.973 1.00 0.00 H new ATOM 671 N GLU A 48 -4.657 3.577 -6.591 1.00 0.00 N ATOM 672 CA GLU A 48 -3.914 2.823 -7.586 1.00 0.00 C ATOM 673 C GLU A 48 -3.295 1.575 -6.953 1.00 0.00 C ATOM 674 O GLU A 48 -2.251 1.101 -7.397 1.00 0.00 O ATOM 675 CB GLU A 48 -2.841 3.692 -8.245 1.00 0.00 C ATOM 676 CG GLU A 48 -3.418 4.473 -9.427 1.00 0.00 C ATOM 677 CD GLU A 48 -2.414 4.546 -10.579 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.718 4.101 -11.695 1.00 0.00 O ATOM 679 OE2 GLU A 48 -1.283 5.091 -10.282 1.00 0.00 O ATOM 0 H GLU A 48 -4.079 4.108 -5.939 1.00 0.00 H new ATOM 0 HA GLU A 48 -4.607 2.506 -8.365 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.429 4.386 -7.512 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.018 3.064 -8.586 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.336 3.995 -9.770 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.683 5.481 -9.107 1.00 0.00 H new ATOM 687 N PHE A 49 -3.967 1.077 -5.925 1.00 0.00 N ATOM 688 CA PHE A 49 -3.496 -0.107 -5.226 1.00 0.00 C ATOM 689 C PHE A 49 -4.533 -1.231 -5.292 1.00 0.00 C ATOM 690 O PHE A 49 -5.719 -1.000 -5.064 1.00 0.00 O ATOM 691 CB PHE A 49 -3.285 0.291 -3.764 1.00 0.00 C ATOM 692 CG PHE A 49 -1.817 0.489 -3.379 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.008 -0.590 -3.208 1.00 0.00 C ATOM 694 CD2 PHE A 49 -1.323 1.745 -3.208 1.00 0.00 C ATOM 695 CE1 PHE A 49 0.354 -0.406 -2.850 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.039 1.929 -2.850 1.00 0.00 C ATOM 697 CZ PHE A 49 0.849 0.850 -2.679 1.00 0.00 C ATOM 0 H PHE A 49 -4.834 1.472 -5.559 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.576 -0.470 -5.686 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -3.829 1.215 -3.567 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.718 -0.477 -3.123 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -1.401 -1.587 -3.344 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.966 2.602 -3.344 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.997 -1.263 -2.713 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.432 2.926 -2.714 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.885 0.990 -2.408 1.00 0.00 H new ATOM 707 N GLU A 50 -4.047 -2.423 -5.604 1.00 0.00 N ATOM 708 CA GLU A 50 -4.916 -3.583 -5.702 1.00 0.00 C ATOM 709 C GLU A 50 -4.242 -4.806 -5.079 1.00 0.00 C ATOM 710 O GLU A 50 -3.019 -4.937 -5.126 1.00 0.00 O ATOM 711 CB GLU A 50 -5.306 -3.854 -7.157 1.00 0.00 C ATOM 712 CG GLU A 50 -5.854 -5.273 -7.322 1.00 0.00 C ATOM 713 CD GLU A 50 -6.816 -5.354 -8.509 1.00 0.00 C ATOM 714 OE1 GLU A 50 -6.372 -5.378 -9.667 1.00 0.00 O ATOM 715 OE2 GLU A 50 -8.067 -5.394 -8.196 1.00 0.00 O ATOM 0 H GLU A 50 -3.062 -2.611 -5.792 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.831 -3.375 -5.147 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.056 -3.131 -7.477 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.437 -3.718 -7.801 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -5.029 -5.970 -7.469 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.369 -5.576 -6.410 1.00 0.00 H new ATOM 723 N ALA A 51 -5.068 -5.671 -4.508 1.00 0.00 N ATOM 724 CA ALA A 51 -4.566 -6.880 -3.876 1.00 0.00 C ATOM 725 C ALA A 51 -4.286 -7.933 -4.949 1.00 0.00 C ATOM 726 O ALA A 51 -5.209 -8.427 -5.596 1.00 0.00 O ATOM 727 CB ALA A 51 -5.573 -7.365 -2.832 1.00 0.00 C ATOM 0 H ALA A 51 -6.081 -5.559 -4.470 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.628 -6.681 -3.357 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.197 -8.272 -2.358 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.715 -6.592 -2.077 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.526 -7.577 -3.317 1.00 0.00 H new ATOM 733 N ALA A 52 -3.008 -8.247 -5.106 1.00 0.00 N ATOM 734 CA ALA A 52 -2.595 -9.233 -6.090 1.00 0.00 C ATOM 735 C ALA A 52 -1.968 -10.430 -5.373 1.00 0.00 C ATOM 736 O ALA A 52 -2.395 -10.798 -4.280 1.00 0.00 O ATOM 737 CB ALA A 52 -1.636 -8.585 -7.091 1.00 0.00 C ATOM 0 H ALA A 52 -2.245 -7.836 -4.568 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.455 -9.598 -6.652 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.326 -9.325 -7.829 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.139 -7.759 -7.594 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.759 -8.209 -6.564 1.00 0.00 H new