USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 287 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 Set 1.1: A 29 ASN : amide:sc= -0.37 K(o=-1,f=-2.8!) USER MOD Set 1.2: A 32 THR OG1 : rot 180:sc= -0.193 USER MOD Set 1.3: A 34 GLN :FLIP amide:sc= -0.439 F(o=-2.6,f=-1) USER MOD Single : A 1 TYR N :NH3+ 151:sc= 0.232 (180deg=0.037) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -159:sc= 1.03 (180deg=0.594) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 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= -0.228 X(o=-0.23,f=-0.26) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.775 -5.841 -10.969 1.00 0.00 N ATOM 2 CA TYR A 1 -9.701 -6.204 -10.025 1.00 0.00 C ATOM 3 C TYR A 1 -9.844 -5.367 -8.760 1.00 0.00 C ATOM 4 O TYR A 1 -10.294 -4.227 -8.871 1.00 0.00 O ATOM 5 CB TYR A 1 -8.307 -6.011 -10.642 1.00 0.00 C ATOM 6 CG TYR A 1 -7.942 -7.109 -11.621 1.00 0.00 C ATOM 7 CD1 TYR A 1 -8.365 -7.033 -12.963 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.191 -8.220 -11.183 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.060 -8.076 -13.856 1.00 0.00 C ATOM 10 CE2 TYR A 1 -6.879 -9.264 -12.076 1.00 0.00 C ATOM 11 CZ TYR A 1 -7.325 -9.197 -13.415 1.00 0.00 C ATOM 12 OH TYR A 1 -7.053 -10.198 -14.294 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.446 -5.993 -11.944 1.00 0.00 H new ATOM 0 H2 TYR A 1 -11.610 -6.434 -10.789 1.00 0.00 H new ATOM 0 H3 TYR A 1 -11.026 -4.840 -10.841 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.799 -7.262 -9.782 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.270 -5.048 -11.152 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -7.563 -5.978 -9.846 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -8.923 -6.174 -13.306 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -6.854 -8.270 -10.158 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.390 -8.019 -14.883 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -6.301 -10.112 -11.739 1.00 0.00 H new ATOM 0 HH TYR A 1 -6.539 -10.899 -13.842 1.00 0.00 H new ATOM 24 N PRO A 2 -9.492 -5.916 -7.582 1.00 0.00 N ATOM 25 CA PRO A 2 -9.471 -5.159 -6.339 1.00 0.00 C ATOM 26 C PRO A 2 -8.339 -4.119 -6.333 1.00 0.00 C ATOM 27 O PRO A 2 -7.418 -4.169 -7.149 1.00 0.00 O ATOM 28 CB PRO A 2 -9.314 -6.202 -5.227 1.00 0.00 C ATOM 29 CG PRO A 2 -8.698 -7.433 -5.899 1.00 0.00 C ATOM 30 CD PRO A 2 -8.934 -7.249 -7.399 1.00 0.00 C ATOM 0 HA PRO A 2 -10.383 -4.579 -6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.673 -5.830 -4.428 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.277 -6.442 -4.777 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.634 -7.509 -5.677 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.165 -8.350 -5.539 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.001 -7.356 -7.952 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.618 -8.009 -7.778 1.00 0.00 H new ATOM 38 N ALA A 3 -8.403 -3.194 -5.373 1.00 0.00 N ATOM 39 CA ALA A 3 -7.406 -2.154 -5.142 1.00 0.00 C ATOM 40 C ALA A 3 -6.880 -2.225 -3.698 1.00 0.00 C ATOM 41 O ALA A 3 -7.500 -2.832 -2.817 1.00 0.00 O ATOM 42 CB ALA A 3 -8.020 -0.790 -5.504 1.00 0.00 C ATOM 0 H ALA A 3 -9.179 -3.150 -4.713 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.537 -2.304 -5.782 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.284 -0.004 -5.336 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.316 -0.791 -6.553 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.895 -0.608 -4.880 1.00 0.00 H new ATOM 48 N LYS A 4 -5.714 -1.608 -3.463 1.00 0.00 N ATOM 49 CA LYS A 4 -5.106 -1.496 -2.134 1.00 0.00 C ATOM 50 C LYS A 4 -5.854 -0.420 -1.321 1.00 0.00 C ATOM 51 O LYS A 4 -6.116 0.655 -1.864 1.00 0.00 O ATOM 52 CB LYS A 4 -3.610 -1.163 -2.284 1.00 0.00 C ATOM 53 CG LYS A 4 -2.857 -1.062 -0.940 1.00 0.00 C ATOM 54 CD LYS A 4 -1.559 -0.244 -1.036 1.00 0.00 C ATOM 55 CE LYS A 4 -1.824 1.240 -0.697 1.00 0.00 C ATOM 56 NZ LYS A 4 -1.455 1.601 0.695 1.00 0.00 N ATOM 0 H LYS A 4 -5.162 -1.169 -4.200 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.187 -2.441 -1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.137 -1.929 -2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.509 -0.218 -2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.512 -0.607 -0.197 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.622 -2.066 -0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.815 -0.651 -0.352 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.146 -0.325 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.263 1.869 -1.389 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.881 1.458 -0.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.962 2.464 0.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.714 0.824 1.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.430 1.768 0.750 1.00 0.00 H new ATOM 70 N PRO A 5 -6.172 -0.673 -0.037 1.00 0.00 N ATOM 71 CA PRO A 5 -6.752 0.342 0.834 1.00 0.00 C ATOM 72 C PRO A 5 -5.728 1.433 1.188 1.00 0.00 C ATOM 73 O PRO A 5 -4.515 1.223 1.119 1.00 0.00 O ATOM 74 CB PRO A 5 -7.268 -0.419 2.059 1.00 0.00 C ATOM 75 CG PRO A 5 -6.471 -1.724 2.100 1.00 0.00 C ATOM 76 CD PRO A 5 -5.888 -1.897 0.700 1.00 0.00 C ATOM 0 HA PRO A 5 -7.565 0.883 0.350 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.119 0.160 2.971 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.337 -0.615 1.977 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.681 -1.677 2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.111 -2.566 2.364 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.814 -2.076 0.750 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.332 -2.759 0.202 1.00 0.00 H new ATOM 84 N GLU A 6 -6.230 2.614 1.558 1.00 0.00 N ATOM 85 CA GLU A 6 -5.447 3.772 1.968 1.00 0.00 C ATOM 86 C GLU A 6 -6.391 4.813 2.578 1.00 0.00 C ATOM 87 O GLU A 6 -7.493 5.018 2.066 1.00 0.00 O ATOM 88 CB GLU A 6 -4.702 4.357 0.747 1.00 0.00 C ATOM 89 CG GLU A 6 -3.760 5.506 1.117 1.00 0.00 C ATOM 90 CD GLU A 6 -2.776 5.001 2.170 1.00 0.00 C ATOM 91 OE1 GLU A 6 -1.931 4.141 1.803 1.00 0.00 O ATOM 92 OE2 GLU A 6 -2.999 5.363 3.345 1.00 0.00 O ATOM 0 H GLU A 6 -7.234 2.792 1.579 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.705 3.481 2.712 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.129 3.565 0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.431 4.712 0.019 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.225 5.857 0.235 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.328 6.353 1.503 1.00 0.00 H new ATOM 99 N ALA A 7 -5.967 5.463 3.663 1.00 0.00 N ATOM 100 CA ALA A 7 -6.716 6.535 4.323 1.00 0.00 C ATOM 101 C ALA A 7 -5.875 7.239 5.405 1.00 0.00 C ATOM 102 O ALA A 7 -4.957 6.631 5.956 1.00 0.00 O ATOM 103 CB ALA A 7 -8.020 5.973 4.929 1.00 0.00 C ATOM 0 H ALA A 7 -5.077 5.256 4.116 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.965 7.282 3.569 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.570 6.777 5.418 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.633 5.543 4.137 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.778 5.202 5.661 1.00 0.00 H new ATOM 109 N PRO A 8 -6.207 8.499 5.760 1.00 0.00 N ATOM 110 CA PRO A 8 -5.506 9.224 6.808 1.00 0.00 C ATOM 111 C PRO A 8 -5.837 8.664 8.197 1.00 0.00 C ATOM 112 O PRO A 8 -6.966 8.253 8.474 1.00 0.00 O ATOM 113 CB PRO A 8 -5.941 10.683 6.673 1.00 0.00 C ATOM 114 CG PRO A 8 -7.288 10.634 5.946 1.00 0.00 C ATOM 115 CD PRO A 8 -7.334 9.270 5.257 1.00 0.00 C ATOM 0 HA PRO A 8 -4.426 9.124 6.702 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.038 11.157 7.650 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.210 11.262 6.109 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.116 10.748 6.646 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.371 11.443 5.220 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.274 8.762 5.471 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.271 9.383 4.175 1.00 0.00 H new ATOM 123 N GLY A 9 -4.838 8.706 9.077 1.00 0.00 N ATOM 124 CA GLY A 9 -4.868 8.182 10.440 1.00 0.00 C ATOM 125 C GLY A 9 -3.578 7.414 10.726 1.00 0.00 C ATOM 126 O GLY A 9 -3.042 6.786 9.823 1.00 0.00 O ATOM 0 H GLY A 9 -3.939 9.129 8.845 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.981 9.000 11.152 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.729 7.526 10.569 1.00 0.00 H new ATOM 130 N GLU A 10 -3.098 7.464 11.973 1.00 0.00 N ATOM 131 CA GLU A 10 -1.932 6.707 12.465 1.00 0.00 C ATOM 132 C GLU A 10 -0.560 7.287 12.044 1.00 0.00 C ATOM 133 O GLU A 10 0.395 6.536 11.875 1.00 0.00 O ATOM 134 CB GLU A 10 -2.068 5.197 12.138 1.00 0.00 C ATOM 135 CG GLU A 10 -1.755 4.307 13.348 1.00 0.00 C ATOM 136 CD GLU A 10 -3.062 3.837 14.008 1.00 0.00 C ATOM 137 OE1 GLU A 10 -3.820 4.692 14.531 1.00 0.00 O ATOM 138 OE2 GLU A 10 -3.322 2.615 13.930 1.00 0.00 O ATOM 0 H GLU A 10 -3.520 8.049 12.694 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.943 6.821 13.549 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.081 4.993 11.792 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.395 4.943 11.319 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.167 3.445 13.033 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.152 4.859 14.069 1.00 0.00 H new ATOM 145 N ASP A 11 -0.441 8.621 11.913 1.00 0.00 N ATOM 146 CA ASP A 11 0.724 9.314 11.322 1.00 0.00 C ATOM 147 C ASP A 11 0.939 8.890 9.857 1.00 0.00 C ATOM 148 O ASP A 11 1.915 8.225 9.513 1.00 0.00 O ATOM 149 CB ASP A 11 1.987 9.197 12.218 1.00 0.00 C ATOM 150 CG ASP A 11 3.285 9.695 11.551 1.00 0.00 C ATOM 151 OD1 ASP A 11 3.248 10.796 10.949 1.00 0.00 O ATOM 152 OD2 ASP A 11 4.309 8.982 11.656 1.00 0.00 O ATOM 0 H ASP A 11 -1.169 9.265 12.222 1.00 0.00 H new ATOM 0 HA ASP A 11 0.509 10.382 11.289 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.822 9.764 13.134 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.118 8.154 12.508 1.00 0.00 H new ATOM 157 N ALA A 12 0.027 9.310 8.965 1.00 0.00 N ATOM 158 CA ALA A 12 0.131 9.085 7.521 1.00 0.00 C ATOM 159 C ALA A 12 1.298 9.885 6.901 1.00 0.00 C ATOM 160 O ALA A 12 1.115 10.892 6.215 1.00 0.00 O ATOM 161 CB ALA A 12 -1.222 9.365 6.853 1.00 0.00 C ATOM 0 H ALA A 12 -0.813 9.822 9.234 1.00 0.00 H new ATOM 0 HA ALA A 12 0.373 8.038 7.338 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.140 9.196 5.779 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.978 8.698 7.268 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.511 10.400 7.037 1.00 0.00 H new ATOM 167 N SER A 13 2.516 9.405 7.158 1.00 0.00 N ATOM 168 CA SER A 13 3.791 9.915 6.665 1.00 0.00 C ATOM 169 C SER A 13 4.367 8.998 5.577 1.00 0.00 C ATOM 170 O SER A 13 3.783 7.972 5.214 1.00 0.00 O ATOM 171 CB SER A 13 4.771 10.052 7.844 1.00 0.00 C ATOM 172 OG SER A 13 5.344 11.342 7.863 1.00 0.00 O ATOM 0 H SER A 13 2.643 8.591 7.760 1.00 0.00 H new ATOM 0 HA SER A 13 3.633 10.895 6.214 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.249 9.866 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.556 9.300 7.761 1.00 0.00 H new ATOM 0 HG SER A 13 5.963 11.414 8.619 1.00 0.00 H new ATOM 178 N ALA A 14 5.566 9.332 5.091 1.00 0.00 N ATOM 179 CA ALA A 14 6.333 8.492 4.164 1.00 0.00 C ATOM 180 C ALA A 14 6.634 7.072 4.711 1.00 0.00 C ATOM 181 O ALA A 14 6.883 6.148 3.934 1.00 0.00 O ATOM 182 CB ALA A 14 7.616 9.254 3.802 1.00 0.00 C ATOM 0 H ALA A 14 6.038 10.204 5.333 1.00 0.00 H new ATOM 0 HA ALA A 14 5.730 8.310 3.274 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.212 8.656 3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.356 10.201 3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.193 9.446 4.707 1.00 0.00 H new ATOM 188 N GLU A 15 6.565 6.877 6.036 1.00 0.00 N ATOM 189 CA GLU A 15 6.753 5.583 6.702 1.00 0.00 C ATOM 190 C GLU A 15 5.503 4.700 6.640 1.00 0.00 C ATOM 191 O GLU A 15 5.587 3.570 6.153 1.00 0.00 O ATOM 192 CB GLU A 15 7.152 5.794 8.167 1.00 0.00 C ATOM 193 CG GLU A 15 7.506 4.457 8.851 1.00 0.00 C ATOM 194 CD GLU A 15 9.006 4.346 9.142 1.00 0.00 C ATOM 195 OE1 GLU A 15 9.459 5.034 10.081 1.00 0.00 O ATOM 196 OE2 GLU A 15 9.689 3.594 8.405 1.00 0.00 O ATOM 0 H GLU A 15 6.372 7.636 6.690 1.00 0.00 H new ATOM 0 HA GLU A 15 7.549 5.067 6.165 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.006 6.469 8.220 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.333 6.274 8.703 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.947 4.366 9.783 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.197 3.629 8.212 1.00 0.00 H new ATOM 203 N GLU A 16 4.354 5.194 7.128 1.00 0.00 N ATOM 204 CA GLU A 16 3.081 4.467 7.078 1.00 0.00 C ATOM 205 C GLU A 16 2.814 3.940 5.671 1.00 0.00 C ATOM 206 O GLU A 16 2.396 2.797 5.522 1.00 0.00 O ATOM 207 CB GLU A 16 1.924 5.359 7.564 1.00 0.00 C ATOM 208 CG GLU A 16 1.434 4.969 8.973 1.00 0.00 C ATOM 209 CD GLU A 16 0.067 4.275 8.954 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.862 4.855 8.350 1.00 0.00 O ATOM 211 OE2 GLU A 16 -0.020 3.149 9.502 1.00 0.00 O ATOM 0 H GLU A 16 4.284 6.111 7.569 1.00 0.00 H new ATOM 0 HA GLU A 16 3.150 3.611 7.749 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.249 6.399 7.570 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.094 5.288 6.861 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.166 4.308 9.437 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.374 5.864 9.593 1.00 0.00 H new ATOM 218 N LEU A 17 3.181 4.714 4.643 1.00 0.00 N ATOM 219 CA LEU A 17 3.131 4.294 3.250 1.00 0.00 C ATOM 220 C LEU A 17 3.956 3.038 2.969 1.00 0.00 C ATOM 221 O LEU A 17 3.411 2.095 2.405 1.00 0.00 O ATOM 222 CB LEU A 17 3.559 5.463 2.347 1.00 0.00 C ATOM 223 CG LEU A 17 2.608 5.689 1.160 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.178 6.003 1.623 1.00 0.00 C ATOM 225 CD2 LEU A 17 3.171 6.815 0.283 1.00 0.00 C ATOM 0 H LEU A 17 3.526 5.666 4.765 1.00 0.00 H new ATOM 0 HA LEU A 17 2.100 4.019 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.610 6.374 2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.563 5.273 1.969 1.00 0.00 H new ATOM 0 HG LEU A 17 2.545 4.770 0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.539 6.156 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.795 5.170 2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.183 6.907 2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.505 6.985 -0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.251 7.729 0.871 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.158 6.532 -0.083 1.00 0.00 H new ATOM 237 N SER A 18 5.233 2.988 3.372 1.00 0.00 N ATOM 238 CA SER A 18 6.060 1.775 3.286 1.00 0.00 C ATOM 239 C SER A 18 5.422 0.606 4.043 1.00 0.00 C ATOM 240 O SER A 18 5.351 -0.501 3.508 1.00 0.00 O ATOM 241 CB SER A 18 7.479 2.029 3.816 1.00 0.00 C ATOM 242 OG SER A 18 8.220 2.823 2.912 1.00 0.00 O ATOM 0 H SER A 18 5.724 3.790 3.768 1.00 0.00 H new ATOM 0 HA SER A 18 6.125 1.508 2.231 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.426 2.526 4.784 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.988 1.078 3.973 1.00 0.00 H new ATOM 0 HG SER A 18 9.120 2.974 3.270 1.00 0.00 H new ATOM 248 N ARG A 19 4.886 0.852 5.251 1.00 0.00 N ATOM 249 CA ARG A 19 4.162 -0.157 6.046 1.00 0.00 C ATOM 250 C ARG A 19 2.868 -0.657 5.376 1.00 0.00 C ATOM 251 O ARG A 19 2.363 -1.728 5.720 1.00 0.00 O ATOM 252 CB ARG A 19 3.872 0.418 7.445 1.00 0.00 C ATOM 253 CG ARG A 19 3.495 -0.683 8.452 1.00 0.00 C ATOM 254 CD ARG A 19 4.337 -0.588 9.731 1.00 0.00 C ATOM 255 NE ARG A 19 4.073 -1.719 10.636 1.00 0.00 N ATOM 256 CZ ARG A 19 4.534 -2.960 10.513 1.00 0.00 C ATOM 257 NH1 ARG A 19 5.363 -3.314 9.552 1.00 0.00 N ATOM 258 NH2 ARG A 19 4.157 -3.881 11.365 1.00 0.00 N ATOM 0 H ARG A 19 4.943 1.763 5.707 1.00 0.00 H new ATOM 0 HA ARG A 19 4.805 -1.034 6.125 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.749 0.955 7.806 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.060 1.142 7.379 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.438 -0.600 8.704 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.638 -1.661 7.993 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.395 -0.568 9.471 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.117 0.349 10.244 1.00 0.00 H new ATOM 0 HE ARG A 19 3.475 -1.531 11.440 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.674 -2.625 8.867 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.694 -4.277 9.493 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.512 -3.645 12.119 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.508 -4.834 11.274 1.00 0.00 H new ATOM 272 N TYR A 20 2.349 0.106 4.412 1.00 0.00 N ATOM 273 CA TYR A 20 1.126 -0.172 3.666 1.00 0.00 C ATOM 274 C TYR A 20 1.397 -0.827 2.306 1.00 0.00 C ATOM 275 O TYR A 20 0.785 -1.837 1.962 1.00 0.00 O ATOM 276 CB TYR A 20 0.370 1.147 3.457 1.00 0.00 C ATOM 277 CG TYR A 20 -1.117 1.085 3.694 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.857 -0.084 3.420 1.00 0.00 C ATOM 279 CD2 TYR A 20 -1.760 2.226 4.204 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.232 -0.110 3.697 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.137 2.205 4.465 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.878 1.034 4.215 1.00 0.00 C ATOM 283 OH TYR A 20 -5.206 1.001 4.498 1.00 0.00 O ATOM 0 H TYR A 20 2.794 0.976 4.118 1.00 0.00 H new ATOM 0 HA TYR A 20 0.533 -0.879 4.247 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.796 1.899 4.121 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.544 1.488 2.436 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.369 -0.952 3.001 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.190 3.123 4.396 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.800 -1.010 3.513 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.628 3.084 4.856 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.488 1.872 4.847 1.00 0.00 H new ATOM 293 N TYR A 21 2.317 -0.261 1.521 1.00 0.00 N ATOM 294 CA TYR A 21 2.798 -0.813 0.254 1.00 0.00 C ATOM 295 C TYR A 21 3.358 -2.228 0.434 1.00 0.00 C ATOM 296 O TYR A 21 3.181 -3.075 -0.442 1.00 0.00 O ATOM 297 CB TYR A 21 3.856 0.129 -0.348 1.00 0.00 C ATOM 298 CG TYR A 21 3.314 1.067 -1.410 1.00 0.00 C ATOM 299 CD1 TYR A 21 3.156 0.600 -2.727 1.00 0.00 C ATOM 300 CD2 TYR A 21 2.987 2.400 -1.096 1.00 0.00 C ATOM 301 CE1 TYR A 21 2.682 1.462 -3.734 1.00 0.00 C ATOM 302 CE2 TYR A 21 2.509 3.270 -2.099 1.00 0.00 C ATOM 303 CZ TYR A 21 2.358 2.801 -3.425 1.00 0.00 C ATOM 304 OH TYR A 21 1.895 3.627 -4.405 1.00 0.00 O ATOM 0 H TYR A 21 2.762 0.625 1.759 1.00 0.00 H new ATOM 0 HA TYR A 21 1.956 -0.890 -0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.299 0.721 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.657 -0.470 -0.781 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.399 -0.424 -2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.102 2.758 -0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.566 1.099 -4.744 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.259 4.292 -1.855 1.00 0.00 H new ATOM 0 HH TYR A 21 1.718 4.514 -4.028 1.00 0.00 H new ATOM 314 N ALA A 22 3.956 -2.513 1.598 1.00 0.00 N ATOM 315 CA ALA A 22 4.410 -3.848 1.977 1.00 0.00 C ATOM 316 C ALA A 22 3.268 -4.812 2.373 1.00 0.00 C ATOM 317 O ALA A 22 3.533 -5.968 2.688 1.00 0.00 O ATOM 318 CB ALA A 22 5.457 -3.694 3.087 1.00 0.00 C ATOM 0 H ALA A 22 4.139 -1.807 2.311 1.00 0.00 H new ATOM 0 HA ALA A 22 4.855 -4.323 1.103 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.814 -4.678 3.390 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.295 -3.102 2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.008 -3.192 3.944 1.00 0.00 H new ATOM 324 N SER A 23 2.001 -4.372 2.329 1.00 0.00 N ATOM 325 CA SER A 23 0.815 -5.197 2.598 1.00 0.00 C ATOM 326 C SER A 23 0.223 -5.776 1.304 1.00 0.00 C ATOM 327 O SER A 23 -0.288 -6.897 1.304 1.00 0.00 O ATOM 328 CB SER A 23 -0.228 -4.348 3.342 1.00 0.00 C ATOM 329 OG SER A 23 -0.926 -5.109 4.306 1.00 0.00 O ATOM 0 H SER A 23 1.768 -3.406 2.099 1.00 0.00 H new ATOM 0 HA SER A 23 1.110 -6.043 3.219 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.267 -3.508 3.829 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.935 -3.930 2.626 1.00 0.00 H new ATOM 0 HG SER A 23 -1.580 -4.539 4.762 1.00 0.00 H new ATOM 335 N LEU A 24 0.351 -5.058 0.171 1.00 0.00 N ATOM 336 CA LEU A 24 -0.111 -5.550 -1.131 1.00 0.00 C ATOM 337 C LEU A 24 0.694 -6.787 -1.532 1.00 0.00 C ATOM 338 O LEU A 24 0.117 -7.830 -1.832 1.00 0.00 O ATOM 339 CB LEU A 24 -0.143 -4.424 -2.197 1.00 0.00 C ATOM 340 CG LEU A 24 1.003 -4.370 -3.235 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.823 -5.394 -4.369 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.131 -2.973 -3.848 1.00 0.00 C ATOM 0 H LEU A 24 0.774 -4.130 0.137 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.150 -5.870 -1.053 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.083 -4.508 -2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.163 -3.469 -1.672 1.00 0.00 H new ATOM 0 HG LEU A 24 1.912 -4.619 -2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.655 -5.312 -5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.798 -6.400 -3.950 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.112 -5.196 -4.893 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.945 -2.967 -4.573 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.199 -2.708 -4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.341 -2.248 -3.061 1.00 0.00 H new ATOM 354 N ARG A 25 2.031 -6.684 -1.473 1.00 0.00 N ATOM 355 CA ARG A 25 2.966 -7.758 -1.813 1.00 0.00 C ATOM 356 C ARG A 25 2.762 -8.974 -0.921 1.00 0.00 C ATOM 357 O ARG A 25 3.098 -10.077 -1.333 1.00 0.00 O ATOM 358 CB ARG A 25 4.419 -7.238 -1.754 1.00 0.00 C ATOM 359 CG ARG A 25 5.140 -7.456 -3.092 1.00 0.00 C ATOM 360 CD ARG A 25 6.452 -6.662 -3.161 1.00 0.00 C ATOM 361 NE ARG A 25 7.007 -6.670 -4.528 1.00 0.00 N ATOM 362 CZ ARG A 25 7.798 -7.582 -5.080 1.00 0.00 C ATOM 363 NH1 ARG A 25 8.218 -8.633 -4.410 1.00 0.00 N ATOM 364 NH2 ARG A 25 8.164 -7.448 -6.334 1.00 0.00 N ATOM 0 H ARG A 25 2.500 -5.827 -1.179 1.00 0.00 H new ATOM 0 HA ARG A 25 2.766 -8.081 -2.834 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.419 -6.176 -1.507 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.960 -7.751 -0.958 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.349 -8.518 -3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.488 -7.154 -3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.276 -5.634 -2.843 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.177 -7.090 -2.469 1.00 0.00 H new ATOM 0 HE ARG A 25 6.752 -5.880 -5.120 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.936 -8.764 -3.438 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.825 -9.317 -4.862 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.841 -6.647 -6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.772 -8.145 -6.765 1.00 0.00 H new ATOM 378 N HIS A 26 2.157 -8.790 0.255 1.00 0.00 N ATOM 379 CA HIS A 26 1.803 -9.876 1.144 1.00 0.00 C ATOM 380 C HIS A 26 0.648 -10.700 0.567 1.00 0.00 C ATOM 381 O HIS A 26 0.803 -11.908 0.402 1.00 0.00 O ATOM 382 CB HIS A 26 1.488 -9.321 2.541 1.00 0.00 C ATOM 383 CG HIS A 26 1.867 -10.263 3.655 1.00 0.00 C ATOM 384 ND1 HIS A 26 2.411 -11.523 3.520 1.00 0.00 N ATOM 385 CD2 HIS A 26 1.809 -9.977 4.991 1.00 0.00 C ATOM 386 CE1 HIS A 26 2.684 -11.978 4.754 1.00 0.00 C ATOM 387 NE2 HIS A 26 2.326 -11.076 5.680 1.00 0.00 N ATOM 0 H HIS A 26 1.901 -7.869 0.612 1.00 0.00 H new ATOM 0 HA HIS A 26 2.650 -10.556 1.240 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.016 -8.377 2.677 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.422 -9.102 2.606 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.432 -9.067 5.433 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.130 -12.937 4.971 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.414 -11.174 6.691 1.00 0.00 H new ATOM 395 N TYR A 27 -0.477 -10.054 0.214 1.00 0.00 N ATOM 396 CA TYR A 27 -1.623 -10.717 -0.423 1.00 0.00 C ATOM 397 C TYR A 27 -1.262 -11.254 -1.816 1.00 0.00 C ATOM 398 O TYR A 27 -1.643 -12.373 -2.155 1.00 0.00 O ATOM 399 CB TYR A 27 -2.864 -9.796 -0.464 1.00 0.00 C ATOM 400 CG TYR A 27 -3.281 -9.299 -1.845 1.00 0.00 C ATOM 401 CD1 TYR A 27 -3.855 -10.187 -2.780 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.013 -7.971 -2.223 1.00 0.00 C ATOM 403 CE1 TYR A 27 -4.099 -9.766 -4.100 1.00 0.00 C ATOM 404 CE2 TYR A 27 -3.267 -7.539 -3.538 1.00 0.00 C ATOM 405 CZ TYR A 27 -3.796 -8.443 -4.484 1.00 0.00 C ATOM 406 OH TYR A 27 -4.018 -8.040 -5.763 1.00 0.00 O ATOM 0 H TYR A 27 -0.615 -9.055 0.364 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.885 -11.577 0.193 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.705 -10.332 -0.023 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.671 -8.930 0.169 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.108 -11.193 -2.481 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.610 -7.278 -1.499 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.518 -10.455 -4.819 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.058 -6.518 -3.823 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.757 -7.100 -5.860 1.00 0.00 H new ATOM 416 N LEU A 28 -0.536 -10.469 -2.628 1.00 0.00 N ATOM 417 CA LEU A 28 -0.151 -10.854 -3.989 1.00 0.00 C ATOM 418 C LEU A 28 0.655 -12.154 -3.941 1.00 0.00 C ATOM 419 O LEU A 28 0.318 -13.123 -4.623 1.00 0.00 O ATOM 420 CB LEU A 28 0.563 -9.682 -4.715 1.00 0.00 C ATOM 421 CG LEU A 28 1.989 -9.934 -5.263 1.00 0.00 C ATOM 422 CD1 LEU A 28 2.027 -11.014 -6.359 1.00 0.00 C ATOM 423 CD2 LEU A 28 2.608 -8.647 -5.806 1.00 0.00 C ATOM 0 H LEU A 28 -0.200 -9.546 -2.355 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.036 -11.059 -4.591 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.066 -9.372 -5.549 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.614 -8.841 -4.024 1.00 0.00 H new ATOM 0 HG LEU A 28 2.572 -10.294 -4.416 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.052 -11.146 -6.704 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.656 -11.956 -5.955 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.400 -10.706 -7.195 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.609 -8.856 -6.184 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.989 -8.258 -6.615 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.668 -7.907 -5.008 1.00 0.00 H new ATOM 435 N ASN A 29 1.704 -12.191 -3.111 1.00 0.00 N ATOM 436 CA ASN A 29 2.559 -13.363 -3.019 1.00 0.00 C ATOM 437 C ASN A 29 1.809 -14.533 -2.363 1.00 0.00 C ATOM 438 O ASN A 29 2.202 -15.675 -2.558 1.00 0.00 O ATOM 439 CB ASN A 29 3.860 -12.986 -2.291 1.00 0.00 C ATOM 440 CG ASN A 29 5.115 -13.649 -2.839 1.00 0.00 C ATOM 441 OD1 ASN A 29 5.170 -14.178 -3.934 1.00 0.00 O ATOM 442 ND2 ASN A 29 6.183 -13.628 -2.064 1.00 0.00 N ATOM 0 H ASN A 29 1.974 -11.422 -2.498 1.00 0.00 H new ATOM 0 HA ASN A 29 2.833 -13.708 -4.016 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.987 -11.905 -2.340 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.759 -13.247 -1.238 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.053 -14.055 -2.383 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.139 -13.185 -1.146 1.00 0.00 H new ATOM 449 N LEU A 30 0.715 -14.267 -1.635 1.00 0.00 N ATOM 450 CA LEU A 30 -0.240 -15.259 -1.133 1.00 0.00 C ATOM 451 C LEU A 30 -1.159 -15.849 -2.219 1.00 0.00 C ATOM 452 O LEU A 30 -1.865 -16.815 -1.942 1.00 0.00 O ATOM 453 CB LEU A 30 -1.083 -14.631 0.001 1.00 0.00 C ATOM 454 CG LEU A 30 -0.655 -15.074 1.406 1.00 0.00 C ATOM 455 CD1 LEU A 30 -1.393 -14.241 2.462 1.00 0.00 C ATOM 456 CD2 LEU A 30 -0.978 -16.555 1.638 1.00 0.00 C ATOM 0 H LEU A 30 0.463 -13.315 -1.370 1.00 0.00 H new ATOM 0 HA LEU A 30 0.347 -16.097 -0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.013 -13.545 -0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.130 -14.893 -0.149 1.00 0.00 H new ATOM 0 HG LEU A 30 0.421 -14.925 1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.085 -14.560 3.458 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.151 -13.187 2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.468 -14.384 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.664 -16.843 2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.051 -16.714 1.534 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.448 -17.162 0.904 1.00 0.00 H new ATOM 468 N VAL A 31 -1.138 -15.310 -3.444 1.00 0.00 N ATOM 469 CA VAL A 31 -1.846 -15.845 -4.621 1.00 0.00 C ATOM 470 C VAL A 31 -0.869 -16.526 -5.596 1.00 0.00 C ATOM 471 O VAL A 31 -1.283 -17.274 -6.484 1.00 0.00 O ATOM 472 CB VAL A 31 -2.668 -14.705 -5.273 1.00 0.00 C ATOM 473 CG1 VAL A 31 -3.281 -15.070 -6.633 1.00 0.00 C ATOM 474 CG2 VAL A 31 -3.811 -14.282 -4.336 1.00 0.00 C ATOM 0 H VAL A 31 -0.612 -14.462 -3.654 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.542 -16.627 -4.316 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.958 -13.895 -5.441 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.840 -14.218 -7.021 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.486 -15.331 -7.332 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.953 -15.920 -6.513 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.385 -13.480 -4.801 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.464 -15.135 -4.150 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.396 -13.931 -3.391 1.00 0.00 H new ATOM 484 N THR A 32 0.440 -16.303 -5.425 1.00 0.00 N ATOM 485 CA THR A 32 1.500 -16.910 -6.239 1.00 0.00 C ATOM 486 C THR A 32 1.698 -18.395 -5.893 1.00 0.00 C ATOM 487 O THR A 32 1.166 -18.910 -4.910 1.00 0.00 O ATOM 488 CB THR A 32 2.806 -16.102 -6.083 1.00 0.00 C ATOM 489 OG1 THR A 32 2.522 -14.726 -6.192 1.00 0.00 O ATOM 490 CG2 THR A 32 3.830 -16.377 -7.190 1.00 0.00 C ATOM 0 H THR A 32 0.799 -15.682 -4.700 1.00 0.00 H new ATOM 0 HA THR A 32 1.200 -16.876 -7.286 1.00 0.00 H new ATOM 0 HB THR A 32 3.214 -16.396 -5.116 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.350 -14.212 -6.091 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.723 -15.776 -7.017 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.097 -17.434 -7.184 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.399 -16.117 -8.157 1.00 0.00 H new ATOM 498 N ARG A 33 2.503 -19.105 -6.693 1.00 0.00 N ATOM 499 CA ARG A 33 2.822 -20.528 -6.517 1.00 0.00 C ATOM 500 C ARG A 33 3.929 -20.727 -5.475 1.00 0.00 C ATOM 501 O ARG A 33 4.927 -21.397 -5.736 1.00 0.00 O ATOM 502 CB ARG A 33 3.198 -21.151 -7.871 1.00 0.00 C ATOM 503 CG ARG A 33 2.031 -21.116 -8.863 1.00 0.00 C ATOM 504 CD ARG A 33 2.435 -21.806 -10.170 1.00 0.00 C ATOM 505 NE ARG A 33 1.279 -21.987 -11.064 1.00 0.00 N ATOM 506 CZ ARG A 33 0.731 -21.100 -11.887 1.00 0.00 C ATOM 507 NH1 ARG A 33 1.204 -19.879 -12.010 1.00 0.00 N ATOM 508 NH2 ARG A 33 -0.314 -21.430 -12.608 1.00 0.00 N ATOM 0 H ARG A 33 2.964 -18.694 -7.505 1.00 0.00 H new ATOM 0 HA ARG A 33 1.937 -21.040 -6.138 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.048 -20.615 -8.293 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.514 -22.183 -7.720 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.162 -21.614 -8.433 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.742 -20.084 -9.061 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.198 -21.213 -10.675 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.880 -22.776 -9.948 1.00 0.00 H new ATOM 0 HE ARG A 33 0.844 -22.910 -11.049 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.015 -19.589 -11.464 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.760 -19.222 -12.651 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.707 -22.369 -12.537 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.734 -20.748 -13.240 1.00 0.00 H new ATOM 522 N GLN A 34 3.755 -20.110 -4.303 1.00 0.00 N ATOM 523 CA GLN A 34 4.670 -20.236 -3.168 1.00 0.00 C ATOM 524 C GLN A 34 4.952 -21.709 -2.895 1.00 0.00 C ATOM 525 O GLN A 34 4.021 -22.511 -2.795 1.00 0.00 O ATOM 526 CB GLN A 34 4.056 -19.609 -1.913 1.00 0.00 C ATOM 527 CG GLN A 34 3.881 -18.098 -2.047 1.00 0.00 C ATOM 528 CD GLN A 34 4.994 -17.273 -1.421 1.00 0.00 C ATOM 529 OE1 GLN A 34 4.673 -16.033 -1.143 1.00 0.00 O flip ATOM 530 NE2 GLN A 34 6.117 -17.699 -1.193 1.00 0.00 N flip ATOM 0 H GLN A 34 2.960 -19.499 -4.114 1.00 0.00 H new ATOM 0 HA GLN A 34 5.597 -19.717 -3.414 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.087 -20.069 -1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.691 -19.824 -1.054 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.811 -17.846 -3.105 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.934 -17.813 -1.589 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.350 -18.667 -1.415 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.821 -17.087 -0.780 1.00 0.00 H new ATOM 539 N ARG A 35 6.239 -22.049 -2.777 1.00 0.00 N ATOM 540 CA ARG A 35 6.680 -23.412 -2.480 1.00 0.00 C ATOM 541 C ARG A 35 5.947 -23.975 -1.259 1.00 0.00 C ATOM 542 O ARG A 35 5.845 -23.322 -0.220 1.00 0.00 O ATOM 543 CB ARG A 35 8.201 -23.471 -2.285 1.00 0.00 C ATOM 544 CG ARG A 35 8.743 -22.408 -1.310 1.00 0.00 C ATOM 545 CD ARG A 35 10.019 -22.880 -0.600 1.00 0.00 C ATOM 546 NE ARG A 35 11.032 -21.811 -0.550 1.00 0.00 N ATOM 547 CZ ARG A 35 11.823 -21.432 -1.550 1.00 0.00 C ATOM 548 NH1 ARG A 35 11.807 -22.040 -2.715 1.00 0.00 N ATOM 549 NH2 ARG A 35 12.645 -20.422 -1.395 1.00 0.00 N ATOM 0 H ARG A 35 7.005 -21.384 -2.885 1.00 0.00 H new ATOM 0 HA ARG A 35 6.429 -24.037 -3.337 1.00 0.00 H new ATOM 0 HB2 ARG A 35 8.473 -24.460 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 35 8.687 -23.345 -3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 35 8.950 -21.487 -1.855 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.980 -22.174 -0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.776 -23.201 0.413 1.00 0.00 H new ATOM 0 HD3 ARG A 35 10.427 -23.747 -1.120 1.00 0.00 H new ATOM 0 HE ARG A 35 11.137 -21.315 0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 35 11.176 -22.826 -2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 35 12.426 -21.726 -3.463 1.00 0.00 H new ATOM 0 HH21 ARG A 35 12.679 -19.924 -0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 35 13.250 -20.134 -2.164 1.00 0.00 H new ATOM 563 N TYR A 36 5.441 -25.197 -1.403 1.00 0.00 N ATOM 564 CA TYR A 36 4.715 -25.890 -0.351 1.00 0.00 C ATOM 565 C TYR A 36 5.615 -26.176 0.864 1.00 0.00 C ATOM 566 O TYR A 36 6.717 -26.699 0.748 1.00 0.00 O ATOM 567 CB TYR A 36 4.131 -27.175 -0.942 1.00 0.00 C ATOM 568 CG TYR A 36 3.009 -27.755 -0.111 1.00 0.00 C ATOM 569 CD1 TYR A 36 1.700 -27.264 -0.282 1.00 0.00 C ATOM 570 CD2 TYR A 36 3.272 -28.762 0.836 1.00 0.00 C ATOM 571 CE1 TYR A 36 0.644 -27.790 0.483 1.00 0.00 C ATOM 572 CE2 TYR A 36 2.218 -29.295 1.602 1.00 0.00 C ATOM 573 CZ TYR A 36 0.904 -28.811 1.425 1.00 0.00 C ATOM 574 OH TYR A 36 -0.115 -29.322 2.165 1.00 0.00 O ATOM 0 H TYR A 36 5.526 -25.737 -2.264 1.00 0.00 H new ATOM 0 HA TYR A 36 3.907 -25.258 0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 36 3.762 -26.970 -1.947 1.00 0.00 H new ATOM 0 HB3 TYR A 36 4.924 -27.916 -1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.507 -26.482 -1.002 1.00 0.00 H new ATOM 0 HD2 TYR A 36 4.280 -29.125 0.975 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.361 -27.416 0.351 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.415 -30.073 2.324 1.00 0.00 H new ATOM 0 HH TYR A 36 0.232 -30.016 2.764 1.00 0.00 H new HETATM 584 N NH2 A 37 5.171 -25.857 2.068 1.00 0.00 N TER 587 NH2 A 37