USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 288 hydrogens (2 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 TYR N :NH3+ 149:sc= 0.00252 (180deg=-0.175) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -47:sc= 1.17 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0983 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0465 X(o=-0.046,f=-0.22) USER MOD Single : A 27 TYR OH : rot 11:sc= 0.267 USER MOD Single : A 29 ASN : amide:sc= -0.0102 X(o=-0.01,f=-0.32) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc=-0.000402 X(o=-0.0004,f=-0.32) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 12.325 3.663 11.903 1.00 0.00 N ATOM 2 CA TYR A 1 11.730 2.339 12.183 1.00 0.00 C ATOM 3 C TYR A 1 10.212 2.446 12.048 1.00 0.00 C ATOM 4 O TYR A 1 9.530 2.647 13.053 1.00 0.00 O ATOM 5 CB TYR A 1 12.166 1.822 13.558 1.00 0.00 C ATOM 6 CG TYR A 1 13.614 1.367 13.614 1.00 0.00 C ATOM 7 CD1 TYR A 1 14.035 0.271 12.829 1.00 0.00 C ATOM 8 CD2 TYR A 1 14.536 2.006 14.469 1.00 0.00 C ATOM 9 CE1 TYR A 1 15.379 -0.151 12.860 1.00 0.00 C ATOM 10 CE2 TYR A 1 15.877 1.579 14.511 1.00 0.00 C ATOM 11 CZ TYR A 1 16.308 0.510 13.694 1.00 0.00 C ATOM 12 OH TYR A 1 17.617 0.129 13.714 1.00 0.00 O ATOM 0 H1 TYR A 1 13.197 3.776 12.459 1.00 0.00 H new ATOM 0 H2 TYR A 1 12.548 3.736 10.890 1.00 0.00 H new ATOM 0 H3 TYR A 1 11.649 4.409 12.163 1.00 0.00 H new ATOM 0 HA TYR A 1 12.088 1.606 11.460 1.00 0.00 H new ATOM 0 HB2 TYR A 1 12.014 2.609 14.296 1.00 0.00 H new ATOM 0 HB3 TYR A 1 11.523 0.990 13.843 1.00 0.00 H new ATOM 0 HD1 TYR A 1 13.324 -0.246 12.202 1.00 0.00 H new ATOM 0 HD2 TYR A 1 14.212 2.826 15.094 1.00 0.00 H new ATOM 0 HE1 TYR A 1 15.699 -0.980 12.246 1.00 0.00 H new ATOM 0 HE2 TYR A 1 16.578 2.070 15.170 1.00 0.00 H new ATOM 0 HH TYR A 1 18.112 0.693 14.344 1.00 0.00 H new ATOM 24 N PRO A 2 9.678 2.379 10.813 1.00 0.00 N ATOM 25 CA PRO A 2 8.238 2.290 10.610 1.00 0.00 C ATOM 26 C PRO A 2 7.711 0.931 11.086 1.00 0.00 C ATOM 27 O PRO A 2 8.483 0.013 11.375 1.00 0.00 O ATOM 28 CB PRO A 2 8.010 2.540 9.119 1.00 0.00 C ATOM 29 CG PRO A 2 9.350 2.262 8.435 1.00 0.00 C ATOM 30 CD PRO A 2 10.394 2.226 9.548 1.00 0.00 C ATOM 0 HA PRO A 2 7.687 3.026 11.195 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.230 1.887 8.729 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.686 3.565 8.940 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.323 1.315 7.895 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.584 3.038 7.706 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.946 1.286 9.529 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.123 3.026 9.419 1.00 0.00 H new ATOM 38 N ALA A 3 6.384 0.799 11.171 1.00 0.00 N ATOM 39 CA ALA A 3 5.721 -0.481 11.408 1.00 0.00 C ATOM 40 C ALA A 3 6.049 -1.493 10.288 1.00 0.00 C ATOM 41 O ALA A 3 6.580 -1.110 9.242 1.00 0.00 O ATOM 42 CB ALA A 3 4.213 -0.209 11.525 1.00 0.00 C ATOM 0 H ALA A 3 5.738 1.583 11.076 1.00 0.00 H new ATOM 0 HA ALA A 3 6.080 -0.934 12.332 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.687 -1.147 11.703 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.030 0.473 12.355 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.851 0.240 10.600 1.00 0.00 H new ATOM 48 N LYS A 4 5.670 -2.769 10.484 1.00 0.00 N ATOM 49 CA LYS A 4 5.740 -3.837 9.470 1.00 0.00 C ATOM 50 C LYS A 4 5.434 -3.345 8.045 1.00 0.00 C ATOM 51 O LYS A 4 6.314 -3.455 7.190 1.00 0.00 O ATOM 52 CB LYS A 4 4.847 -5.026 9.902 1.00 0.00 C ATOM 53 CG LYS A 4 5.621 -6.088 10.701 1.00 0.00 C ATOM 54 CD LYS A 4 4.912 -6.584 11.983 1.00 0.00 C ATOM 55 CE LYS A 4 4.129 -7.892 11.796 1.00 0.00 C ATOM 56 NZ LYS A 4 2.659 -7.697 11.717 1.00 0.00 N ATOM 0 H LYS A 4 5.297 -3.094 11.376 1.00 0.00 H new ATOM 0 HA LYS A 4 6.772 -4.184 9.419 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.020 -4.653 10.506 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.412 -5.489 9.016 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.808 -6.944 10.053 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.593 -5.678 10.976 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.657 -6.727 12.766 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.228 -5.810 12.331 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.472 -8.384 10.886 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.354 -8.563 12.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.193 -8.618 11.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.320 -7.254 12.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.433 -7.082 10.910 1.00 0.00 H new ATOM 70 N PRO A 5 4.242 -2.763 7.773 1.00 0.00 N ATOM 71 CA PRO A 5 3.945 -2.140 6.498 1.00 0.00 C ATOM 72 C PRO A 5 4.756 -0.852 6.327 1.00 0.00 C ATOM 73 O PRO A 5 4.453 0.165 6.951 1.00 0.00 O ATOM 74 CB PRO A 5 2.434 -1.910 6.486 1.00 0.00 C ATOM 75 CG PRO A 5 2.058 -1.798 7.961 1.00 0.00 C ATOM 76 CD PRO A 5 3.142 -2.557 8.707 1.00 0.00 C ATOM 0 HA PRO A 5 4.228 -2.766 5.652 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.174 -1.004 5.939 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.910 -2.735 6.003 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.017 -0.756 8.279 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.075 -2.228 8.150 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.477 -1.994 9.578 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.762 -3.512 9.072 1.00 0.00 H new ATOM 84 N GLU A 6 5.791 -0.920 5.483 1.00 0.00 N ATOM 85 CA GLU A 6 6.632 0.214 5.146 1.00 0.00 C ATOM 86 C GLU A 6 5.801 1.362 4.556 1.00 0.00 C ATOM 87 O GLU A 6 4.774 1.148 3.904 1.00 0.00 O ATOM 88 CB GLU A 6 7.724 -0.210 4.145 1.00 0.00 C ATOM 89 CG GLU A 6 9.023 0.586 4.361 1.00 0.00 C ATOM 90 CD GLU A 6 9.879 0.640 3.096 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.110 -0.439 2.504 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.290 1.767 2.741 1.00 0.00 O ATOM 0 H GLU A 6 6.065 -1.782 5.012 1.00 0.00 H new ATOM 0 HA GLU A 6 7.103 0.567 6.063 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.926 -1.276 4.254 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.366 -0.056 3.127 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.778 1.600 4.677 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.597 0.131 5.168 1.00 0.00 H new ATOM 99 N ALA A 7 6.269 2.597 4.755 1.00 0.00 N ATOM 100 CA ALA A 7 5.645 3.799 4.228 1.00 0.00 C ATOM 101 C ALA A 7 6.685 4.937 4.178 1.00 0.00 C ATOM 102 O ALA A 7 7.483 5.069 5.111 1.00 0.00 O ATOM 103 CB ALA A 7 4.442 4.153 5.111 1.00 0.00 C ATOM 0 H ALA A 7 7.111 2.786 5.299 1.00 0.00 H new ATOM 0 HA ALA A 7 5.287 3.640 3.211 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.962 5.054 4.728 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.728 3.329 5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.779 4.328 6.133 1.00 0.00 H new ATOM 109 N PRO A 8 6.726 5.738 3.093 1.00 0.00 N ATOM 110 CA PRO A 8 7.610 6.891 2.992 1.00 0.00 C ATOM 111 C PRO A 8 7.102 8.035 3.880 1.00 0.00 C ATOM 112 O PRO A 8 6.011 8.545 3.664 1.00 0.00 O ATOM 113 CB PRO A 8 7.636 7.265 1.508 1.00 0.00 C ATOM 114 CG PRO A 8 6.365 6.663 0.908 1.00 0.00 C ATOM 115 CD PRO A 8 5.902 5.597 1.905 1.00 0.00 C ATOM 0 HA PRO A 8 8.618 6.674 3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.656 8.347 1.377 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.526 6.868 1.020 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.599 7.426 0.766 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.563 6.225 -0.070 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.848 5.730 2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.007 4.599 1.479 1.00 0.00 H new ATOM 123 N GLY A 9 7.902 8.452 4.869 1.00 0.00 N ATOM 124 CA GLY A 9 7.518 9.517 5.802 1.00 0.00 C ATOM 125 C GLY A 9 6.248 9.205 6.606 1.00 0.00 C ATOM 126 O GLY A 9 5.780 8.070 6.653 1.00 0.00 O ATOM 0 H GLY A 9 8.828 8.063 5.044 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.341 9.696 6.494 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.366 10.440 5.243 1.00 0.00 H new ATOM 130 N GLU A 10 5.713 10.226 7.283 1.00 0.00 N ATOM 131 CA GLU A 10 4.381 10.166 7.905 1.00 0.00 C ATOM 132 C GLU A 10 3.241 10.587 6.954 1.00 0.00 C ATOM 133 O GLU A 10 2.098 10.191 7.188 1.00 0.00 O ATOM 134 CB GLU A 10 4.363 11.027 9.180 1.00 0.00 C ATOM 135 CG GLU A 10 4.779 12.503 8.940 1.00 0.00 C ATOM 136 CD GLU A 10 3.897 13.524 9.681 1.00 0.00 C ATOM 137 OE1 GLU A 10 2.658 13.331 9.697 1.00 0.00 O ATOM 138 OE2 GLU A 10 4.488 14.453 10.281 1.00 0.00 O ATOM 0 H GLU A 10 6.189 11.118 7.417 1.00 0.00 H new ATOM 0 HA GLU A 10 4.196 9.122 8.157 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.361 11.006 9.608 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.034 10.585 9.916 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.814 12.635 9.255 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.742 12.712 7.871 1.00 0.00 H new ATOM 145 N ASP A 11 3.555 11.378 5.912 1.00 0.00 N ATOM 146 CA ASP A 11 2.626 11.896 4.911 1.00 0.00 C ATOM 147 C ASP A 11 3.342 12.277 3.588 1.00 0.00 C ATOM 148 O ASP A 11 3.479 13.450 3.259 1.00 0.00 O ATOM 149 CB ASP A 11 1.800 13.065 5.498 1.00 0.00 C ATOM 150 CG ASP A 11 2.550 14.357 5.870 1.00 0.00 C ATOM 151 OD1 ASP A 11 3.783 14.309 6.101 1.00 0.00 O ATOM 152 OD2 ASP A 11 1.835 15.386 5.948 1.00 0.00 O ATOM 0 H ASP A 11 4.513 11.684 5.744 1.00 0.00 H new ATOM 0 HA ASP A 11 1.931 11.098 4.649 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.025 13.323 4.776 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.294 12.702 6.393 1.00 0.00 H new ATOM 157 N ALA A 12 3.791 11.292 2.786 1.00 0.00 N ATOM 158 CA ALA A 12 4.418 11.569 1.470 1.00 0.00 C ATOM 159 C ALA A 12 3.408 12.041 0.403 1.00 0.00 C ATOM 160 O ALA A 12 3.214 11.388 -0.633 1.00 0.00 O ATOM 161 CB ALA A 12 5.234 10.367 0.974 1.00 0.00 C ATOM 0 H ALA A 12 3.734 10.301 3.021 1.00 0.00 H new ATOM 0 HA ALA A 12 5.103 12.402 1.630 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.680 10.604 0.008 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.023 10.141 1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.580 9.501 0.870 1.00 0.00 H new ATOM 167 N SER A 13 2.759 13.182 0.658 1.00 0.00 N ATOM 168 CA SER A 13 1.723 13.831 -0.159 1.00 0.00 C ATOM 169 C SER A 13 0.329 13.178 0.037 1.00 0.00 C ATOM 170 O SER A 13 0.218 12.151 0.712 1.00 0.00 O ATOM 171 CB SER A 13 2.186 13.856 -1.627 1.00 0.00 C ATOM 172 OG SER A 13 1.764 12.674 -2.272 1.00 0.00 O ATOM 0 H SER A 13 2.957 13.717 1.503 1.00 0.00 H new ATOM 0 HA SER A 13 1.593 14.861 0.172 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.774 14.728 -2.135 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.271 13.942 -1.676 1.00 0.00 H new ATOM 0 HG SER A 13 1.981 11.900 -1.712 1.00 0.00 H new ATOM 178 N PRO A 14 -0.755 13.712 -0.578 1.00 0.00 N ATOM 179 CA PRO A 14 -2.078 13.090 -0.495 1.00 0.00 C ATOM 180 C PRO A 14 -2.137 11.735 -1.223 1.00 0.00 C ATOM 181 O PRO A 14 -2.994 10.908 -0.919 1.00 0.00 O ATOM 182 CB PRO A 14 -3.051 14.103 -1.106 1.00 0.00 C ATOM 183 CG PRO A 14 -2.199 14.997 -2.009 1.00 0.00 C ATOM 184 CD PRO A 14 -0.763 14.802 -1.532 1.00 0.00 C ATOM 0 HA PRO A 14 -2.334 12.861 0.539 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.833 13.601 -1.676 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.547 14.687 -0.331 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.307 14.715 -3.056 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.502 16.041 -1.927 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.109 14.577 -2.374 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.387 15.715 -1.071 1.00 0.00 H new ATOM 192 N GLU A 15 -1.205 11.485 -2.153 1.00 0.00 N ATOM 193 CA GLU A 15 -1.075 10.188 -2.812 1.00 0.00 C ATOM 194 C GLU A 15 -0.510 9.115 -1.860 1.00 0.00 C ATOM 195 O GLU A 15 -0.686 7.933 -2.136 1.00 0.00 O ATOM 196 CB GLU A 15 -0.205 10.321 -4.087 1.00 0.00 C ATOM 197 CG GLU A 15 -0.904 9.829 -5.371 1.00 0.00 C ATOM 198 CD GLU A 15 -1.461 10.957 -6.280 1.00 0.00 C ATOM 199 OE1 GLU A 15 -0.755 11.968 -6.517 1.00 0.00 O ATOM 200 OE2 GLU A 15 -2.599 10.775 -6.767 1.00 0.00 O ATOM 0 H GLU A 15 -0.524 12.177 -2.466 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.072 9.858 -3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.077 11.366 -4.216 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.717 9.757 -3.947 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.197 9.233 -5.947 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.724 9.168 -5.091 1.00 0.00 H new ATOM 207 N GLU A 16 0.112 9.488 -0.729 1.00 0.00 N ATOM 208 CA GLU A 16 0.693 8.516 0.211 1.00 0.00 C ATOM 209 C GLU A 16 -0.354 7.542 0.755 1.00 0.00 C ATOM 210 O GLU A 16 -0.163 6.332 0.725 1.00 0.00 O ATOM 211 CB GLU A 16 1.363 9.217 1.394 1.00 0.00 C ATOM 212 CG GLU A 16 2.326 8.266 2.126 1.00 0.00 C ATOM 213 CD GLU A 16 2.139 8.161 3.643 1.00 0.00 C ATOM 214 OE1 GLU A 16 1.234 8.831 4.181 1.00 0.00 O ATOM 215 OE2 GLU A 16 2.901 7.371 4.236 1.00 0.00 O ATOM 0 H GLU A 16 0.225 10.461 -0.443 1.00 0.00 H new ATOM 0 HA GLU A 16 1.436 7.957 -0.357 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.909 10.092 1.041 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.602 9.574 2.088 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.219 7.270 1.696 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.347 8.590 1.927 1.00 0.00 H new ATOM 222 N LEU A 17 -1.502 8.052 1.200 1.00 0.00 N ATOM 223 CA LEU A 17 -2.559 7.187 1.725 1.00 0.00 C ATOM 224 C LEU A 17 -3.036 6.208 0.638 1.00 0.00 C ATOM 225 O LEU A 17 -3.236 5.024 0.898 1.00 0.00 O ATOM 226 CB LEU A 17 -3.705 8.047 2.286 1.00 0.00 C ATOM 227 CG LEU A 17 -3.327 9.137 3.319 1.00 0.00 C ATOM 228 CD1 LEU A 17 -2.257 8.689 4.317 1.00 0.00 C ATOM 229 CD2 LEU A 17 -2.899 10.472 2.670 1.00 0.00 C ATOM 0 H LEU A 17 -1.723 9.048 1.208 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.170 6.585 2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.205 8.533 1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.433 7.381 2.748 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.253 9.305 3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.042 9.503 5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.618 7.824 4.874 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.348 8.421 3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.648 11.191 3.449 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.028 10.306 2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.718 10.862 2.066 1.00 0.00 H new ATOM 241 N SER A 18 -3.110 6.687 -0.611 1.00 0.00 N ATOM 242 CA SER A 18 -3.422 5.872 -1.793 1.00 0.00 C ATOM 243 C SER A 18 -2.310 4.859 -2.119 1.00 0.00 C ATOM 244 O SER A 18 -2.604 3.746 -2.559 1.00 0.00 O ATOM 245 CB SER A 18 -3.719 6.779 -2.994 1.00 0.00 C ATOM 246 OG SER A 18 -4.739 7.708 -2.664 1.00 0.00 O ATOM 0 H SER A 18 -2.952 7.670 -0.832 1.00 0.00 H new ATOM 0 HA SER A 18 -4.312 5.286 -1.565 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.815 7.310 -3.290 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.028 6.176 -3.847 1.00 0.00 H new ATOM 0 HG SER A 18 -4.920 8.283 -3.436 1.00 0.00 H new ATOM 252 N ARG A 19 -1.045 5.198 -1.823 1.00 0.00 N ATOM 253 CA ARG A 19 0.121 4.303 -1.876 1.00 0.00 C ATOM 254 C ARG A 19 -0.041 3.159 -0.881 1.00 0.00 C ATOM 255 O ARG A 19 0.231 2.012 -1.221 1.00 0.00 O ATOM 256 CB ARG A 19 1.430 5.126 -1.692 1.00 0.00 C ATOM 257 CG ARG A 19 2.242 4.989 -0.378 1.00 0.00 C ATOM 258 CD ARG A 19 3.281 3.869 -0.370 1.00 0.00 C ATOM 259 NE ARG A 19 4.547 4.333 -0.958 1.00 0.00 N ATOM 260 CZ ARG A 19 4.957 4.238 -2.215 1.00 0.00 C ATOM 261 NH1 ARG A 19 4.264 3.587 -3.119 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.073 4.817 -2.591 1.00 0.00 N ATOM 0 H ARG A 19 -0.797 6.142 -1.528 1.00 0.00 H new ATOM 0 HA ARG A 19 0.192 3.833 -2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.096 4.868 -2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.172 6.179 -1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.748 5.934 -0.182 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.546 4.824 0.445 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.451 3.531 0.652 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.905 3.013 -0.931 1.00 0.00 H new ATOM 0 HE ARG A 19 5.194 4.787 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.385 3.138 -2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.604 3.530 -4.079 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.628 5.342 -1.915 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.386 4.742 -3.559 1.00 0.00 H new ATOM 276 N TYR A 20 -0.504 3.488 0.325 1.00 0.00 N ATOM 277 CA TYR A 20 -0.630 2.558 1.435 1.00 0.00 C ATOM 278 C TYR A 20 -1.812 1.610 1.232 1.00 0.00 C ATOM 279 O TYR A 20 -1.659 0.418 1.452 1.00 0.00 O ATOM 280 CB TYR A 20 -0.770 3.342 2.739 1.00 0.00 C ATOM 281 CG TYR A 20 -0.556 2.501 3.980 1.00 0.00 C ATOM 282 CD1 TYR A 20 0.754 2.195 4.401 1.00 0.00 C ATOM 283 CD2 TYR A 20 -1.662 2.054 4.733 1.00 0.00 C ATOM 284 CE1 TYR A 20 0.966 1.502 5.611 1.00 0.00 C ATOM 285 CE2 TYR A 20 -1.455 1.354 5.932 1.00 0.00 C ATOM 286 CZ TYR A 20 -0.146 1.106 6.384 1.00 0.00 C ATOM 287 OH TYR A 20 0.021 0.527 7.598 1.00 0.00 O ATOM 0 H TYR A 20 -0.808 4.433 0.558 1.00 0.00 H new ATOM 0 HA TYR A 20 0.268 1.943 1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.052 4.162 2.738 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.764 3.788 2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.598 2.492 3.795 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.666 2.250 4.388 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.969 1.277 5.942 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.300 1.006 6.507 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.855 0.322 7.986 1.00 0.00 H new ATOM 297 N TYR A 21 -2.959 2.105 0.751 1.00 0.00 N ATOM 298 CA TYR A 21 -4.116 1.272 0.399 1.00 0.00 C ATOM 299 C TYR A 21 -3.793 0.209 -0.655 1.00 0.00 C ATOM 300 O TYR A 21 -4.165 -0.949 -0.500 1.00 0.00 O ATOM 301 CB TYR A 21 -5.263 2.157 -0.100 1.00 0.00 C ATOM 302 CG TYR A 21 -5.963 2.978 0.967 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.407 2.373 2.168 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.194 4.345 0.751 1.00 0.00 C ATOM 305 CE1 TYR A 21 -7.024 3.155 3.165 1.00 0.00 C ATOM 306 CE2 TYR A 21 -6.806 5.132 1.739 1.00 0.00 C ATOM 307 CZ TYR A 21 -7.202 4.542 2.960 1.00 0.00 C ATOM 308 OH TYR A 21 -7.729 5.340 3.929 1.00 0.00 O ATOM 0 H TYR A 21 -3.112 3.101 0.594 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.409 0.744 1.306 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.872 2.835 -0.858 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -6.002 1.523 -0.590 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.273 1.312 2.320 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.898 4.796 -0.185 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.360 2.696 4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.974 6.185 1.566 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.773 6.264 3.604 1.00 0.00 H new ATOM 318 N ALA A 22 -3.090 0.595 -1.728 1.00 0.00 N ATOM 319 CA ALA A 22 -2.619 -0.357 -2.725 1.00 0.00 C ATOM 320 C ALA A 22 -1.615 -1.340 -2.106 1.00 0.00 C ATOM 321 O ALA A 22 -1.773 -2.550 -2.265 1.00 0.00 O ATOM 322 CB ALA A 22 -2.029 0.416 -3.911 1.00 0.00 C ATOM 0 H ALA A 22 -2.838 1.564 -1.922 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.451 -0.959 -3.091 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.673 -0.288 -4.663 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.797 1.056 -4.347 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.197 1.031 -3.567 1.00 0.00 H new ATOM 328 N SER A 23 -0.614 -0.824 -1.373 1.00 0.00 N ATOM 329 CA SER A 23 0.383 -1.666 -0.711 1.00 0.00 C ATOM 330 C SER A 23 -0.217 -2.589 0.348 1.00 0.00 C ATOM 331 O SER A 23 0.271 -3.690 0.478 1.00 0.00 O ATOM 332 CB SER A 23 1.517 -0.835 -0.101 1.00 0.00 C ATOM 333 OG SER A 23 2.741 -1.516 -0.282 1.00 0.00 O ATOM 0 H SER A 23 -0.478 0.176 -1.227 1.00 0.00 H new ATOM 0 HA SER A 23 0.795 -2.298 -1.498 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.560 0.146 -0.574 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.333 -0.670 0.960 1.00 0.00 H new ATOM 0 HG SER A 23 3.470 -0.988 0.105 1.00 0.00 H new ATOM 339 N LEU A 24 -1.302 -2.215 1.035 1.00 0.00 N ATOM 340 CA LEU A 24 -2.025 -3.005 2.020 1.00 0.00 C ATOM 341 C LEU A 24 -2.460 -4.351 1.438 1.00 0.00 C ATOM 342 O LEU A 24 -2.198 -5.394 2.028 1.00 0.00 O ATOM 343 CB LEU A 24 -3.249 -2.218 2.544 1.00 0.00 C ATOM 344 CG LEU A 24 -3.053 -1.652 3.960 1.00 0.00 C ATOM 345 CD1 LEU A 24 -4.115 -0.590 4.270 1.00 0.00 C ATOM 346 CD2 LEU A 24 -3.174 -2.762 5.006 1.00 0.00 C ATOM 0 H LEU A 24 -1.719 -1.293 0.905 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.353 -3.205 2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.464 -1.397 1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.121 -2.872 2.540 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.058 -1.208 3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.959 -0.202 5.277 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.035 0.225 3.551 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.107 -1.037 4.203 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.032 -2.341 6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.163 -3.216 4.942 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.413 -3.521 4.821 1.00 0.00 H new ATOM 358 N ARG A 25 -3.099 -4.327 0.261 1.00 0.00 N ATOM 359 CA ARG A 25 -3.457 -5.549 -0.457 1.00 0.00 C ATOM 360 C ARG A 25 -2.249 -6.208 -1.129 1.00 0.00 C ATOM 361 O ARG A 25 -2.211 -7.433 -1.254 1.00 0.00 O ATOM 362 CB ARG A 25 -4.585 -5.274 -1.458 1.00 0.00 C ATOM 363 CG ARG A 25 -5.314 -6.579 -1.832 1.00 0.00 C ATOM 364 CD ARG A 25 -6.840 -6.430 -1.785 1.00 0.00 C ATOM 365 NE ARG A 25 -7.387 -5.867 -3.027 1.00 0.00 N ATOM 366 CZ ARG A 25 -8.576 -5.295 -3.191 1.00 0.00 C ATOM 367 NH1 ARG A 25 -9.392 -5.088 -2.181 1.00 0.00 N ATOM 368 NH2 ARG A 25 -8.969 -4.936 -4.390 1.00 0.00 N ATOM 0 H ARG A 25 -3.378 -3.468 -0.213 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.822 -6.266 0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.294 -4.566 -1.029 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.176 -4.810 -2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.012 -6.886 -2.833 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.008 -7.372 -1.149 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.292 -7.405 -1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.114 -5.789 -0.947 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.790 -5.921 -3.852 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.119 -5.369 -1.239 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.298 -4.647 -2.339 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.363 -5.096 -5.195 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.881 -4.497 -4.518 1.00 0.00 H new ATOM 382 N HIS A 26 -1.245 -5.426 -1.531 1.00 0.00 N ATOM 383 CA HIS A 26 0.004 -5.960 -2.076 1.00 0.00 C ATOM 384 C HIS A 26 0.868 -6.657 -1.002 1.00 0.00 C ATOM 385 O HIS A 26 1.640 -7.548 -1.333 1.00 0.00 O ATOM 386 CB HIS A 26 0.772 -4.863 -2.815 1.00 0.00 C ATOM 387 CG HIS A 26 1.380 -5.323 -4.119 1.00 0.00 C ATOM 388 ND1 HIS A 26 0.708 -5.976 -5.129 1.00 0.00 N ATOM 389 CD2 HIS A 26 2.664 -5.114 -4.548 1.00 0.00 C ATOM 390 CE1 HIS A 26 1.578 -6.180 -6.134 1.00 0.00 C ATOM 391 NE2 HIS A 26 2.785 -5.673 -5.827 1.00 0.00 N ATOM 0 H HIS A 26 -1.275 -4.407 -1.488 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.252 -6.737 -2.796 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.098 -4.029 -3.012 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.564 -4.486 -2.168 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.444 -4.608 -3.998 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.340 -6.682 -7.060 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.622 -5.692 -6.409 1.00 0.00 H new ATOM 398 N TYR A 27 0.683 -6.316 0.279 1.00 0.00 N ATOM 399 CA TYR A 27 1.384 -6.846 1.450 1.00 0.00 C ATOM 400 C TYR A 27 1.174 -8.350 1.603 1.00 0.00 C ATOM 401 O TYR A 27 2.116 -9.101 1.873 1.00 0.00 O ATOM 402 CB TYR A 27 0.903 -6.094 2.703 1.00 0.00 C ATOM 403 CG TYR A 27 1.964 -5.994 3.766 1.00 0.00 C ATOM 404 CD1 TYR A 27 3.064 -5.135 3.563 1.00 0.00 C ATOM 405 CD2 TYR A 27 1.872 -6.778 4.927 1.00 0.00 C ATOM 406 CE1 TYR A 27 4.111 -5.112 4.501 1.00 0.00 C ATOM 407 CE2 TYR A 27 2.905 -6.744 5.880 1.00 0.00 C ATOM 408 CZ TYR A 27 4.037 -5.930 5.649 1.00 0.00 C ATOM 409 OH TYR A 27 5.070 -5.962 6.524 1.00 0.00 O ATOM 0 H TYR A 27 -0.009 -5.614 0.540 1.00 0.00 H new ATOM 0 HA TYR A 27 2.455 -6.691 1.318 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.584 -5.091 2.419 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.030 -6.602 3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.102 -4.498 2.692 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.009 -7.407 5.088 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.967 -4.472 4.344 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.834 -7.335 6.781 1.00 0.00 H new ATOM 0 HH TYR A 27 5.701 -5.243 6.311 1.00 0.00 H new ATOM 419 N LEU A 28 -0.058 -8.803 1.337 1.00 0.00 N ATOM 420 CA LEU A 28 -0.437 -10.200 1.188 1.00 0.00 C ATOM 421 C LEU A 28 0.427 -10.897 0.124 1.00 0.00 C ATOM 422 O LEU A 28 1.002 -11.949 0.394 1.00 0.00 O ATOM 423 CB LEU A 28 -1.954 -10.255 0.909 1.00 0.00 C ATOM 424 CG LEU A 28 -2.472 -11.481 0.131 1.00 0.00 C ATOM 425 CD1 LEU A 28 -2.332 -12.780 0.947 1.00 0.00 C ATOM 426 CD2 LEU A 28 -3.932 -11.260 -0.275 1.00 0.00 C ATOM 0 H LEU A 28 -0.849 -8.170 1.216 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.246 -10.760 2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.477 -10.213 1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.230 -9.358 0.354 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.860 -11.593 -0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.709 -13.619 0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.282 -12.947 1.187 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.906 -12.694 1.869 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.292 -12.130 -0.824 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.540 -11.117 0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.004 -10.376 -0.908 1.00 0.00 H new ATOM 438 N ASN A 29 0.576 -10.281 -1.065 1.00 0.00 N ATOM 439 CA ASN A 29 1.442 -10.804 -2.124 1.00 0.00 C ATOM 440 C ASN A 29 2.946 -10.686 -1.809 1.00 0.00 C ATOM 441 O ASN A 29 3.760 -11.284 -2.507 1.00 0.00 O ATOM 442 CB ASN A 29 1.103 -10.144 -3.468 1.00 0.00 C ATOM 443 CG ASN A 29 -0.057 -10.832 -4.172 1.00 0.00 C ATOM 444 OD1 ASN A 29 -0.097 -12.037 -4.320 1.00 0.00 O ATOM 445 ND2 ASN A 29 -1.015 -10.086 -4.675 1.00 0.00 N ATOM 0 H ASN A 29 0.100 -9.413 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 29 1.239 -11.873 -2.188 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.855 -9.096 -3.303 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.981 -10.166 -4.113 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.785 -10.520 -5.185 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.989 -9.073 -4.555 1.00 0.00 H new ATOM 452 N LEU A 30 3.324 -9.943 -0.764 1.00 0.00 N ATOM 453 CA LEU A 30 4.705 -9.725 -0.343 1.00 0.00 C ATOM 454 C LEU A 30 5.164 -10.853 0.582 1.00 0.00 C ATOM 455 O LEU A 30 6.099 -11.576 0.247 1.00 0.00 O ATOM 456 CB LEU A 30 4.808 -8.337 0.328 1.00 0.00 C ATOM 457 CG LEU A 30 5.887 -7.424 -0.284 1.00 0.00 C ATOM 458 CD1 LEU A 30 5.230 -6.233 -0.985 1.00 0.00 C ATOM 459 CD2 LEU A 30 6.859 -6.926 0.788 1.00 0.00 C ATOM 0 H LEU A 30 2.650 -9.461 -0.169 1.00 0.00 H new ATOM 0 HA LEU A 30 5.371 -9.738 -1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.842 -7.838 0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.020 -8.472 1.389 1.00 0.00 H new ATOM 0 HG LEU A 30 6.451 -8.006 -1.013 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.001 -5.593 -1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.575 -6.594 -1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.646 -5.663 -0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.610 -6.284 0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.311 -6.361 1.542 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.349 -7.778 1.259 1.00 0.00 H new ATOM 471 N VAL A 31 4.460 -11.046 1.702 1.00 0.00 N ATOM 472 CA VAL A 31 4.718 -12.160 2.645 1.00 0.00 C ATOM 473 C VAL A 31 4.540 -13.527 1.967 1.00 0.00 C ATOM 474 O VAL A 31 5.171 -14.497 2.372 1.00 0.00 O ATOM 475 CB VAL A 31 3.843 -11.993 3.910 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.740 -13.253 4.776 1.00 0.00 C ATOM 477 CG2 VAL A 31 4.420 -10.870 4.786 1.00 0.00 C ATOM 0 H VAL A 31 3.692 -10.438 1.988 1.00 0.00 H new ATOM 0 HA VAL A 31 5.760 -12.123 2.962 1.00 0.00 H new ATOM 0 HB VAL A 31 2.841 -11.764 3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.109 -13.049 5.641 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.303 -14.062 4.191 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.735 -13.545 5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.804 -10.751 5.678 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.438 -11.124 5.079 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.427 -9.937 4.223 1.00 0.00 H new ATOM 487 N THR A 32 3.753 -13.596 0.881 1.00 0.00 N ATOM 488 CA THR A 32 3.580 -14.817 0.082 1.00 0.00 C ATOM 489 C THR A 32 4.636 -14.986 -1.027 1.00 0.00 C ATOM 490 O THR A 32 4.581 -15.954 -1.779 1.00 0.00 O ATOM 491 CB THR A 32 2.117 -14.907 -0.401 1.00 0.00 C ATOM 492 OG1 THR A 32 1.664 -16.233 -0.262 1.00 0.00 O ATOM 493 CG2 THR A 32 1.852 -14.423 -1.822 1.00 0.00 C ATOM 0 H THR A 32 3.217 -12.802 0.532 1.00 0.00 H new ATOM 0 HA THR A 32 3.769 -15.681 0.719 1.00 0.00 H new ATOM 0 HB THR A 32 1.564 -14.216 0.235 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.734 -16.295 -0.566 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.792 -14.533 -2.052 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.135 -13.374 -1.908 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.439 -15.016 -2.524 1.00 0.00 H new ATOM 501 N ARG A 33 5.621 -14.076 -1.124 1.00 0.00 N ATOM 502 CA ARG A 33 6.690 -14.101 -2.132 1.00 0.00 C ATOM 503 C ARG A 33 7.999 -13.477 -1.605 1.00 0.00 C ATOM 504 O ARG A 33 8.688 -12.744 -2.306 1.00 0.00 O ATOM 505 CB ARG A 33 6.163 -13.418 -3.413 1.00 0.00 C ATOM 506 CG ARG A 33 7.083 -13.639 -4.632 1.00 0.00 C ATOM 507 CD ARG A 33 7.642 -12.315 -5.174 1.00 0.00 C ATOM 508 NE ARG A 33 8.882 -12.520 -5.948 1.00 0.00 N ATOM 509 CZ ARG A 33 9.813 -11.607 -6.198 1.00 0.00 C ATOM 510 NH1 ARG A 33 9.684 -10.359 -5.800 1.00 0.00 N ATOM 511 NH2 ARG A 33 10.907 -11.932 -6.850 1.00 0.00 N ATOM 0 H ARG A 33 5.696 -13.283 -0.486 1.00 0.00 H new ATOM 0 HA ARG A 33 6.953 -15.132 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.168 -13.801 -3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.059 -12.348 -3.232 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.908 -14.293 -4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.527 -14.148 -5.419 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.894 -11.836 -5.806 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.839 -11.637 -4.344 1.00 0.00 H new ATOM 0 HE ARG A 33 9.039 -13.454 -6.328 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.852 -10.071 -5.285 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.416 -9.680 -6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.045 -12.891 -7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.618 -11.225 -7.038 1.00 0.00 H new ATOM 525 N GLN A 34 8.367 -13.795 -0.364 1.00 0.00 N ATOM 526 CA GLN A 34 9.612 -13.338 0.254 1.00 0.00 C ATOM 527 C GLN A 34 10.649 -14.466 0.268 1.00 0.00 C ATOM 528 O GLN A 34 10.391 -15.558 0.779 1.00 0.00 O ATOM 529 CB GLN A 34 9.329 -12.777 1.655 1.00 0.00 C ATOM 530 CG GLN A 34 10.614 -12.270 2.346 1.00 0.00 C ATOM 531 CD GLN A 34 10.660 -10.766 2.608 1.00 0.00 C ATOM 532 OE1 GLN A 34 10.114 -9.966 1.876 1.00 0.00 O ATOM 533 NE2 GLN A 34 11.376 -10.345 3.635 1.00 0.00 N ATOM 0 H GLN A 34 7.802 -14.384 0.248 1.00 0.00 H new ATOM 0 HA GLN A 34 10.037 -12.528 -0.338 1.00 0.00 H new ATOM 0 HB2 GLN A 34 8.611 -11.960 1.580 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.868 -13.551 2.269 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.727 -12.792 3.296 1.00 0.00 H new ATOM 0 HG3 GLN A 34 11.471 -12.542 1.729 1.00 0.00 H new ATOM 0 HE21 GLN A 34 11.834 -11.019 4.248 1.00 0.00 H new ATOM 0 HE22 GLN A 34 11.471 -9.345 3.815 1.00 0.00 H new ATOM 542 N ARG A 35 11.839 -14.190 -0.276 1.00 0.00 N ATOM 543 CA ARG A 35 13.023 -15.048 -0.171 1.00 0.00 C ATOM 544 C ARG A 35 13.728 -14.876 1.180 1.00 0.00 C ATOM 545 O ARG A 35 13.418 -13.989 1.967 1.00 0.00 O ATOM 546 CB ARG A 35 13.971 -14.741 -1.353 1.00 0.00 C ATOM 547 CG ARG A 35 14.053 -15.875 -2.390 1.00 0.00 C ATOM 548 CD ARG A 35 15.394 -16.621 -2.315 1.00 0.00 C ATOM 549 NE ARG A 35 15.591 -17.488 -3.491 1.00 0.00 N ATOM 550 CZ ARG A 35 16.653 -18.248 -3.754 1.00 0.00 C ATOM 551 NH1 ARG A 35 17.655 -18.353 -2.913 1.00 0.00 N ATOM 552 NH2 ARG A 35 16.725 -18.911 -4.886 1.00 0.00 N ATOM 0 H ARG A 35 12.009 -13.341 -0.816 1.00 0.00 H new ATOM 0 HA ARG A 35 12.714 -16.092 -0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 35 13.636 -13.830 -1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.970 -14.543 -0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 35 13.236 -16.578 -2.225 1.00 0.00 H new ATOM 0 HG3 ARG A 35 13.922 -15.463 -3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.210 -15.901 -2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.427 -17.223 -1.407 1.00 0.00 H new ATOM 0 HE ARG A 35 14.835 -17.508 -4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.634 -17.844 -2.029 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.454 -18.943 -3.143 1.00 0.00 H new ATOM 0 HH21 ARG A 35 15.967 -18.844 -5.565 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.539 -19.492 -5.086 1.00 0.00 H new ATOM 566 N TYR A 36 14.703 -15.763 1.431 1.00 0.00 N ATOM 567 CA TYR A 36 15.549 -15.815 2.623 1.00 0.00 C ATOM 568 C TYR A 36 16.044 -14.425 3.077 1.00 0.00 C ATOM 569 O TYR A 36 16.801 -13.736 2.402 1.00 0.00 O ATOM 570 CB TYR A 36 16.717 -16.784 2.360 1.00 0.00 C ATOM 571 CG TYR A 36 17.066 -17.713 3.514 1.00 0.00 C ATOM 572 CD1 TYR A 36 17.279 -17.207 4.811 1.00 0.00 C ATOM 573 CD2 TYR A 36 17.203 -19.095 3.273 1.00 0.00 C ATOM 574 CE1 TYR A 36 17.616 -18.082 5.867 1.00 0.00 C ATOM 575 CE2 TYR A 36 17.548 -19.975 4.322 1.00 0.00 C ATOM 576 CZ TYR A 36 17.755 -19.466 5.623 1.00 0.00 C ATOM 577 OH TYR A 36 18.117 -20.300 6.633 1.00 0.00 O ATOM 0 H TYR A 36 14.931 -16.503 0.767 1.00 0.00 H new ATOM 0 HA TYR A 36 14.948 -16.184 3.454 1.00 0.00 H new ATOM 0 HB2 TYR A 36 16.474 -17.391 1.488 1.00 0.00 H new ATOM 0 HB3 TYR A 36 17.601 -16.200 2.106 1.00 0.00 H new ATOM 0 HD1 TYR A 36 17.184 -16.148 4.998 1.00 0.00 H new ATOM 0 HD2 TYR A 36 17.043 -19.484 2.278 1.00 0.00 H new ATOM 0 HE1 TYR A 36 17.768 -17.692 6.863 1.00 0.00 H new ATOM 0 HE2 TYR A 36 17.653 -21.033 4.130 1.00 0.00 H new ATOM 0 HH TYR A 36 18.166 -21.219 6.297 1.00 0.00 H new HETATM 587 N NH2 A 37 15.613 -13.960 4.236 1.00 0.00 N TER 590 NH2 A 37