USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 289 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+ -133:sc= 0.509 (180deg=0.0239) 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 180:sc= 0.0264 USER MOD Single : A 18 SER OG : rot -136:sc= 1.21 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.115 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 X(o=0,f=-0.042) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 32 THR OG1 : rot -44:sc= 0.238 USER MOD Single : A 34 GLN : amide:sc= -0.0068 X(o=-0.0068,f=-0.0068) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 18.335 -7.556 -10.591 1.00 0.00 N ATOM 2 CA TYR A 1 17.464 -6.494 -10.038 1.00 0.00 C ATOM 3 C TYR A 1 16.466 -7.068 -9.070 1.00 0.00 C ATOM 4 O TYR A 1 16.167 -8.255 -9.152 1.00 0.00 O ATOM 5 CB TYR A 1 16.781 -5.681 -11.157 1.00 0.00 C ATOM 6 CG TYR A 1 16.142 -6.516 -12.248 1.00 0.00 C ATOM 7 CD1 TYR A 1 14.876 -7.093 -12.037 1.00 0.00 C ATOM 8 CD2 TYR A 1 16.808 -6.717 -13.472 1.00 0.00 C ATOM 9 CE1 TYR A 1 14.276 -7.879 -13.037 1.00 0.00 C ATOM 10 CE2 TYR A 1 16.211 -7.500 -14.480 1.00 0.00 C ATOM 11 CZ TYR A 1 14.940 -8.083 -14.266 1.00 0.00 C ATOM 12 OH TYR A 1 14.345 -8.825 -15.240 1.00 0.00 O ATOM 0 H1 TYR A 1 19.328 -7.248 -10.548 1.00 0.00 H new ATOM 0 H2 TYR A 1 18.218 -8.426 -10.034 1.00 0.00 H new ATOM 0 H3 TYR A 1 18.072 -7.741 -11.580 1.00 0.00 H new ATOM 0 HA TYR A 1 18.094 -5.798 -9.484 1.00 0.00 H new ATOM 0 HB2 TYR A 1 16.017 -5.045 -10.710 1.00 0.00 H new ATOM 0 HB3 TYR A 1 17.520 -5.020 -11.610 1.00 0.00 H new ATOM 0 HD1 TYR A 1 14.362 -6.931 -11.101 1.00 0.00 H new ATOM 0 HD2 TYR A 1 17.777 -6.271 -13.639 1.00 0.00 H new ATOM 0 HE1 TYR A 1 13.308 -8.326 -12.865 1.00 0.00 H new ATOM 0 HE2 TYR A 1 16.725 -7.655 -15.417 1.00 0.00 H new ATOM 0 HH TYR A 1 14.933 -8.868 -16.023 1.00 0.00 H new ATOM 24 N PRO A 2 16.000 -6.236 -8.121 1.00 0.00 N ATOM 25 CA PRO A 2 15.230 -6.698 -6.997 1.00 0.00 C ATOM 26 C PRO A 2 13.798 -6.989 -7.432 1.00 0.00 C ATOM 27 O PRO A 2 13.120 -7.810 -6.824 1.00 0.00 O ATOM 28 CB PRO A 2 15.245 -5.571 -5.954 1.00 0.00 C ATOM 29 CG PRO A 2 15.444 -4.314 -6.795 1.00 0.00 C ATOM 30 CD PRO A 2 16.270 -4.825 -7.970 1.00 0.00 C ATOM 0 HA PRO A 2 15.649 -7.616 -6.585 1.00 0.00 H new ATOM 0 HB2 PRO A 2 14.313 -5.533 -5.389 1.00 0.00 H new ATOM 0 HB3 PRO A 2 16.050 -5.703 -5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 2 14.494 -3.891 -7.121 1.00 0.00 H new ATOM 0 HG3 PRO A 2 15.967 -3.535 -6.241 1.00 0.00 H new ATOM 0 HD2 PRO A 2 16.010 -4.287 -8.882 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.332 -4.656 -7.792 1.00 0.00 H new ATOM 38 N ALA A 3 13.394 -6.303 -8.509 1.00 0.00 N ATOM 39 CA ALA A 3 12.189 -6.492 -9.281 1.00 0.00 C ATOM 40 C ALA A 3 10.955 -5.942 -8.550 1.00 0.00 C ATOM 41 O ALA A 3 9.920 -6.589 -8.458 1.00 0.00 O ATOM 42 CB ALA A 3 12.137 -7.966 -9.680 1.00 0.00 C ATOM 0 H ALA A 3 13.959 -5.541 -8.882 1.00 0.00 H new ATOM 0 HA ALA A 3 12.192 -5.908 -10.201 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.238 -8.152 -10.267 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.017 -8.213 -10.274 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.119 -8.585 -8.783 1.00 0.00 H new ATOM 48 N LYS A 4 11.102 -4.748 -7.966 1.00 0.00 N ATOM 49 CA LYS A 4 10.111 -4.098 -7.104 1.00 0.00 C ATOM 50 C LYS A 4 10.462 -2.615 -6.917 1.00 0.00 C ATOM 51 O LYS A 4 11.618 -2.241 -7.129 1.00 0.00 O ATOM 52 CB LYS A 4 10.018 -4.831 -5.744 1.00 0.00 C ATOM 53 CG LYS A 4 11.375 -5.262 -5.171 1.00 0.00 C ATOM 54 CD LYS A 4 11.276 -5.878 -3.774 1.00 0.00 C ATOM 55 CE LYS A 4 11.226 -4.785 -2.702 1.00 0.00 C ATOM 56 NZ LYS A 4 11.687 -5.304 -1.394 1.00 0.00 N ATOM 0 H LYS A 4 11.946 -4.188 -8.086 1.00 0.00 H new ATOM 0 HA LYS A 4 9.133 -4.154 -7.581 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.523 -4.179 -5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.388 -5.713 -5.861 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.834 -5.984 -5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.036 -4.396 -5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.383 -6.500 -3.708 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.132 -6.529 -3.597 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.851 -3.945 -3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.208 -4.408 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.644 -4.545 -0.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.075 -6.090 -1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.667 -5.642 -1.480 1.00 0.00 H new ATOM 70 N PRO A 5 9.487 -1.775 -6.527 1.00 0.00 N ATOM 71 CA PRO A 5 9.673 -0.356 -6.287 1.00 0.00 C ATOM 72 C PRO A 5 10.499 -0.197 -5.029 1.00 0.00 C ATOM 73 O PRO A 5 10.293 -0.912 -4.042 1.00 0.00 O ATOM 74 CB PRO A 5 8.272 0.245 -6.121 1.00 0.00 C ATOM 75 CG PRO A 5 7.430 -0.932 -5.637 1.00 0.00 C ATOM 76 CD PRO A 5 8.097 -2.111 -6.332 1.00 0.00 C ATOM 0 HA PRO A 5 10.194 0.149 -7.100 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.270 1.063 -5.400 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.895 0.648 -7.061 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.455 -1.032 -4.552 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.383 -0.829 -5.924 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.003 -3.014 -5.729 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.615 -2.314 -7.288 1.00 0.00 H new ATOM 84 N GLU A 6 11.456 0.724 -5.076 1.00 0.00 N ATOM 85 CA GLU A 6 12.291 0.942 -3.915 1.00 0.00 C ATOM 86 C GLU A 6 11.461 1.564 -2.774 1.00 0.00 C ATOM 87 O GLU A 6 10.535 2.338 -3.025 1.00 0.00 O ATOM 88 CB GLU A 6 13.499 1.837 -4.268 1.00 0.00 C ATOM 89 CG GLU A 6 14.401 1.257 -5.373 1.00 0.00 C ATOM 90 CD GLU A 6 15.532 2.212 -5.787 1.00 0.00 C ATOM 91 OE1 GLU A 6 16.296 2.625 -4.887 1.00 0.00 O ATOM 92 OE2 GLU A 6 15.636 2.478 -7.009 1.00 0.00 O ATOM 0 H GLU A 6 11.664 1.312 -5.883 1.00 0.00 H new ATOM 0 HA GLU A 6 12.676 -0.020 -3.578 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.135 2.814 -4.585 1.00 0.00 H new ATOM 0 HB3 GLU A 6 14.096 1.995 -3.370 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.834 0.319 -5.026 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.792 1.023 -6.246 1.00 0.00 H new ATOM 99 N ALA A 7 11.771 1.220 -1.519 1.00 0.00 N ATOM 100 CA ALA A 7 11.017 1.715 -0.362 1.00 0.00 C ATOM 101 C ALA A 7 11.064 3.225 -0.218 1.00 0.00 C ATOM 102 O ALA A 7 12.126 3.818 -0.430 1.00 0.00 O ATOM 103 CB ALA A 7 11.512 0.995 0.902 1.00 0.00 C ATOM 0 H ALA A 7 12.543 0.598 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 7 9.963 1.485 -0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.957 1.357 1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.356 -0.078 0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.574 1.195 1.042 1.00 0.00 H new ATOM 109 N PRO A 8 9.921 3.871 0.118 1.00 0.00 N ATOM 110 CA PRO A 8 9.891 5.295 0.102 1.00 0.00 C ATOM 111 C PRO A 8 10.633 5.818 1.349 1.00 0.00 C ATOM 112 O PRO A 8 10.864 5.091 2.320 1.00 0.00 O ATOM 113 CB PRO A 8 8.403 5.695 0.061 1.00 0.00 C ATOM 114 CG PRO A 8 7.825 4.655 0.972 1.00 0.00 C ATOM 115 CD PRO A 8 8.562 3.433 0.407 1.00 0.00 C ATOM 0 HA PRO A 8 10.395 5.731 -0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.234 6.708 0.426 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.986 5.645 -0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.051 4.838 2.022 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.741 4.573 0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.562 2.613 1.125 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.072 3.066 -0.495 1.00 0.00 H new ATOM 123 N GLY A 9 10.966 7.106 1.343 1.00 0.00 N ATOM 124 CA GLY A 9 11.776 7.721 2.401 1.00 0.00 C ATOM 125 C GLY A 9 12.569 8.946 1.943 1.00 0.00 C ATOM 126 O GLY A 9 13.622 9.236 2.502 1.00 0.00 O ATOM 0 H GLY A 9 10.685 7.755 0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.122 8.011 3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.470 6.977 2.792 1.00 0.00 H new ATOM 130 N GLU A 10 12.057 9.664 0.938 1.00 0.00 N ATOM 131 CA GLU A 10 12.670 10.840 0.307 1.00 0.00 C ATOM 132 C GLU A 10 11.759 12.065 0.523 1.00 0.00 C ATOM 133 O GLU A 10 11.535 12.860 -0.387 1.00 0.00 O ATOM 134 CB GLU A 10 12.917 10.552 -1.192 1.00 0.00 C ATOM 135 CG GLU A 10 14.017 9.517 -1.498 1.00 0.00 C ATOM 136 CD GLU A 10 15.456 10.070 -1.505 1.00 0.00 C ATOM 137 OE1 GLU A 10 15.862 10.668 -2.539 1.00 0.00 O ATOM 138 OE2 GLU A 10 16.169 9.808 -0.509 1.00 0.00 O ATOM 0 H GLU A 10 11.157 9.429 0.520 1.00 0.00 H new ATOM 0 HA GLU A 10 13.636 11.059 0.762 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.984 10.206 -1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.177 11.488 -1.686 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.956 8.717 -0.760 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.812 9.070 -2.471 1.00 0.00 H new ATOM 145 N ASP A 11 11.180 12.189 1.731 1.00 0.00 N ATOM 146 CA ASP A 11 10.242 13.259 2.101 1.00 0.00 C ATOM 147 C ASP A 11 8.913 13.172 1.296 1.00 0.00 C ATOM 148 O ASP A 11 8.304 14.182 0.942 1.00 0.00 O ATOM 149 CB ASP A 11 11.001 14.611 2.062 1.00 0.00 C ATOM 150 CG ASP A 11 10.415 15.698 2.964 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.947 15.348 4.075 1.00 0.00 O ATOM 152 OD2 ASP A 11 10.500 16.876 2.548 1.00 0.00 O ATOM 0 H ASP A 11 11.356 11.533 2.492 1.00 0.00 H new ATOM 0 HA ASP A 11 9.889 13.145 3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.038 14.439 2.350 1.00 0.00 H new ATOM 0 HB3 ASP A 11 11.012 14.977 1.035 1.00 0.00 H new ATOM 157 N ALA A 12 8.466 11.929 1.007 1.00 0.00 N ATOM 158 CA ALA A 12 7.211 11.561 0.325 1.00 0.00 C ATOM 159 C ALA A 12 5.971 11.831 1.214 1.00 0.00 C ATOM 160 O ALA A 12 5.996 11.579 2.420 1.00 0.00 O ATOM 161 CB ALA A 12 7.270 10.072 -0.192 1.00 0.00 C ATOM 0 H ALA A 12 9.010 11.105 1.262 1.00 0.00 H new ATOM 0 HA ALA A 12 7.102 12.203 -0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.334 9.823 -0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.096 9.963 -0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.421 9.399 0.652 1.00 0.00 H new ATOM 167 N SER A 13 4.866 12.317 0.625 1.00 0.00 N ATOM 168 CA SER A 13 3.563 12.476 1.289 1.00 0.00 C ATOM 169 C SER A 13 2.894 11.184 1.730 1.00 0.00 C ATOM 170 O SER A 13 3.086 10.125 1.144 1.00 0.00 O ATOM 171 CB SER A 13 2.593 13.269 0.385 1.00 0.00 C ATOM 172 OG SER A 13 2.716 12.841 -0.960 1.00 0.00 O ATOM 0 H SER A 13 4.854 12.617 -0.350 1.00 0.00 H new ATOM 0 HA SER A 13 3.787 13.022 2.206 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.568 13.127 0.727 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.808 14.335 0.456 1.00 0.00 H new ATOM 0 HG SER A 13 2.095 13.349 -1.523 1.00 0.00 H new ATOM 178 N PRO A 14 2.061 11.265 2.785 1.00 0.00 N ATOM 179 CA PRO A 14 1.689 10.102 3.547 1.00 0.00 C ATOM 180 C PRO A 14 0.694 9.221 2.805 1.00 0.00 C ATOM 181 O PRO A 14 0.676 8.003 2.950 1.00 0.00 O ATOM 182 CB PRO A 14 1.047 10.596 4.864 1.00 0.00 C ATOM 183 CG PRO A 14 0.732 12.050 4.548 1.00 0.00 C ATOM 184 CD PRO A 14 1.990 12.317 3.742 1.00 0.00 C ATOM 0 HA PRO A 14 2.579 9.499 3.728 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.149 10.031 5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.729 10.502 5.709 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.186 12.180 3.974 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.645 12.677 5.435 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.943 13.290 3.253 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.872 12.325 4.383 1.00 0.00 H new ATOM 192 N GLU A 15 -0.139 9.861 1.986 1.00 0.00 N ATOM 193 CA GLU A 15 -0.991 9.159 1.047 1.00 0.00 C ATOM 194 C GLU A 15 -0.179 8.431 -0.041 1.00 0.00 C ATOM 195 O GLU A 15 -0.624 7.426 -0.575 1.00 0.00 O ATOM 196 CB GLU A 15 -1.969 10.173 0.441 1.00 0.00 C ATOM 197 CG GLU A 15 -3.081 9.485 -0.361 1.00 0.00 C ATOM 198 CD GLU A 15 -3.867 8.494 0.524 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.785 8.980 1.219 1.00 0.00 O ATOM 200 OE2 GLU A 15 -3.496 7.290 0.580 1.00 0.00 O ATOM 0 H GLU A 15 -0.237 10.876 1.960 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.544 8.380 1.572 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.412 10.771 1.237 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.425 10.859 -0.208 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.760 10.235 -0.765 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.648 8.956 -1.210 1.00 0.00 H new ATOM 207 N GLU A 16 1.038 8.881 -0.369 1.00 0.00 N ATOM 208 CA GLU A 16 1.912 8.156 -1.300 1.00 0.00 C ATOM 209 C GLU A 16 2.419 6.853 -0.671 1.00 0.00 C ATOM 210 O GLU A 16 2.418 5.791 -1.298 1.00 0.00 O ATOM 211 CB GLU A 16 3.071 9.075 -1.719 1.00 0.00 C ATOM 212 CG GLU A 16 3.691 8.691 -3.067 1.00 0.00 C ATOM 213 CD GLU A 16 4.685 7.520 -3.037 1.00 0.00 C ATOM 214 OE1 GLU A 16 5.271 7.250 -1.962 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.876 6.944 -4.136 1.00 0.00 O ATOM 0 H GLU A 16 1.440 9.744 -0.004 1.00 0.00 H new ATOM 0 HA GLU A 16 1.348 7.877 -2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.710 10.102 -1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.843 9.048 -0.950 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.886 8.442 -3.758 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.200 9.565 -3.473 1.00 0.00 H new ATOM 222 N LEU A 17 2.770 6.943 0.614 1.00 0.00 N ATOM 223 CA LEU A 17 3.231 5.859 1.460 1.00 0.00 C ATOM 224 C LEU A 17 2.270 4.645 1.400 1.00 0.00 C ATOM 225 O LEU A 17 2.715 3.528 1.116 1.00 0.00 O ATOM 226 CB LEU A 17 3.473 6.472 2.871 1.00 0.00 C ATOM 227 CG LEU A 17 4.935 6.798 3.214 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.797 5.565 3.484 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.562 7.685 2.135 1.00 0.00 C ATOM 0 H LEU A 17 2.735 7.831 1.114 1.00 0.00 H new ATOM 0 HA LEU A 17 4.172 5.429 1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.887 7.387 2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.090 5.778 3.619 1.00 0.00 H new ATOM 0 HG LEU A 17 4.907 7.348 4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.815 5.877 3.719 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.384 5.010 4.326 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.808 4.928 2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.597 7.903 2.399 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.533 7.167 1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.003 8.618 2.060 1.00 0.00 H new ATOM 241 N SER A 18 0.955 4.856 1.587 1.00 0.00 N ATOM 242 CA SER A 18 -0.099 3.822 1.476 1.00 0.00 C ATOM 243 C SER A 18 -0.076 3.078 0.127 1.00 0.00 C ATOM 244 O SER A 18 -0.095 1.842 0.099 1.00 0.00 O ATOM 245 CB SER A 18 -1.497 4.431 1.740 1.00 0.00 C ATOM 246 OG SER A 18 -1.963 5.142 0.600 1.00 0.00 O ATOM 0 H SER A 18 0.582 5.775 1.826 1.00 0.00 H new ATOM 0 HA SER A 18 0.116 3.079 2.244 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.202 3.639 1.993 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.450 5.102 2.598 1.00 0.00 H new ATOM 0 HG SER A 18 -2.349 5.997 0.883 1.00 0.00 H new ATOM 252 N ARG A 19 0.013 3.826 -0.984 1.00 0.00 N ATOM 253 CA ARG A 19 0.073 3.313 -2.361 1.00 0.00 C ATOM 254 C ARG A 19 1.260 2.369 -2.529 1.00 0.00 C ATOM 255 O ARG A 19 1.088 1.243 -3.002 1.00 0.00 O ATOM 256 CB ARG A 19 0.163 4.463 -3.378 1.00 0.00 C ATOM 257 CG ARG A 19 -1.054 5.399 -3.358 1.00 0.00 C ATOM 258 CD ARG A 19 -0.864 6.556 -4.345 1.00 0.00 C ATOM 259 NE ARG A 19 -0.886 6.092 -5.746 1.00 0.00 N ATOM 260 CZ ARG A 19 -0.556 6.791 -6.826 1.00 0.00 C ATOM 261 NH1 ARG A 19 -0.167 8.043 -6.740 1.00 0.00 N ATOM 262 NH2 ARG A 19 -0.605 6.239 -8.018 1.00 0.00 N ATOM 0 H ARG A 19 0.046 4.845 -0.946 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.847 2.760 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.062 5.045 -3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.272 4.044 -4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.954 4.840 -3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.200 5.793 -2.352 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.651 7.295 -4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.084 7.055 -4.142 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.187 5.130 -5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.113 8.499 -5.829 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.081 8.559 -7.584 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.898 5.267 -8.118 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.350 6.783 -8.843 1.00 0.00 H new ATOM 276 N TYR A 20 2.453 2.814 -2.102 1.00 0.00 N ATOM 277 CA TYR A 20 3.654 1.979 -2.059 1.00 0.00 C ATOM 278 C TYR A 20 3.390 0.656 -1.308 1.00 0.00 C ATOM 279 O TYR A 20 3.639 -0.426 -1.847 1.00 0.00 O ATOM 280 CB TYR A 20 4.867 2.745 -1.500 1.00 0.00 C ATOM 281 CG TYR A 20 5.964 1.783 -1.089 1.00 0.00 C ATOM 282 CD1 TYR A 20 6.859 1.258 -2.045 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.015 1.333 0.245 1.00 0.00 C ATOM 284 CE1 TYR A 20 7.829 0.317 -1.654 1.00 0.00 C ATOM 285 CE2 TYR A 20 6.964 0.375 0.635 1.00 0.00 C ATOM 286 CZ TYR A 20 7.885 -0.124 -0.313 1.00 0.00 C ATOM 287 OH TYR A 20 8.828 -1.024 0.075 1.00 0.00 O ATOM 0 H TYR A 20 2.607 3.768 -1.776 1.00 0.00 H new ATOM 0 HA TYR A 20 3.909 1.715 -3.085 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.246 3.436 -2.253 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.561 3.344 -0.642 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.800 1.578 -3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.320 1.727 0.972 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.531 -0.068 -2.379 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.990 0.021 1.655 1.00 0.00 H new ATOM 0 HH TYR A 20 8.723 -1.216 1.030 1.00 0.00 H new ATOM 297 N TYR A 21 2.876 0.742 -0.073 1.00 0.00 N ATOM 298 CA TYR A 21 2.632 -0.406 0.806 1.00 0.00 C ATOM 299 C TYR A 21 1.732 -1.470 0.166 1.00 0.00 C ATOM 300 O TYR A 21 2.112 -2.645 0.122 1.00 0.00 O ATOM 301 CB TYR A 21 2.034 0.075 2.139 1.00 0.00 C ATOM 302 CG TYR A 21 3.033 0.586 3.150 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.065 -0.242 3.628 1.00 0.00 C ATOM 304 CD2 TYR A 21 2.891 1.895 3.644 1.00 0.00 C ATOM 305 CE1 TYR A 21 4.968 0.257 4.584 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.799 2.406 4.581 1.00 0.00 C ATOM 307 CZ TYR A 21 4.842 1.582 5.055 1.00 0.00 C ATOM 308 OH TYR A 21 5.711 2.052 5.986 1.00 0.00 O ATOM 0 H TYR A 21 2.613 1.632 0.350 1.00 0.00 H new ATOM 0 HA TYR A 21 3.595 -0.884 0.985 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.316 0.868 1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.478 -0.749 2.587 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.163 -1.254 3.263 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.075 2.512 3.298 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.760 -0.375 4.959 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.702 3.421 4.937 1.00 0.00 H new ATOM 0 HH TYR A 21 5.488 2.981 6.202 1.00 0.00 H new ATOM 318 N ALA A 22 0.560 -1.065 -0.338 1.00 0.00 N ATOM 319 CA ALA A 22 -0.353 -1.955 -1.055 1.00 0.00 C ATOM 320 C ALA A 22 0.357 -2.636 -2.241 1.00 0.00 C ATOM 321 O ALA A 22 0.338 -3.867 -2.343 1.00 0.00 O ATOM 322 CB ALA A 22 -1.609 -1.175 -1.481 1.00 0.00 C ATOM 0 H ALA A 22 0.220 -0.107 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.673 -2.758 -0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.287 -1.841 -2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.109 -0.780 -0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.321 -0.351 -2.134 1.00 0.00 H new ATOM 328 N SER A 23 1.049 -1.850 -3.080 1.00 0.00 N ATOM 329 CA SER A 23 1.836 -2.347 -4.216 1.00 0.00 C ATOM 330 C SER A 23 2.899 -3.381 -3.822 1.00 0.00 C ATOM 331 O SER A 23 3.062 -4.371 -4.535 1.00 0.00 O ATOM 332 CB SER A 23 2.510 -1.192 -4.958 1.00 0.00 C ATOM 333 OG SER A 23 1.628 -0.642 -5.917 1.00 0.00 O ATOM 0 H SER A 23 1.077 -0.835 -2.985 1.00 0.00 H new ATOM 0 HA SER A 23 1.121 -2.849 -4.868 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.812 -0.422 -4.248 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.417 -1.546 -5.449 1.00 0.00 H new ATOM 0 HG SER A 23 2.071 0.097 -6.383 1.00 0.00 H new ATOM 339 N LEU A 24 3.600 -3.181 -2.697 1.00 0.00 N ATOM 340 CA LEU A 24 4.636 -4.094 -2.204 1.00 0.00 C ATOM 341 C LEU A 24 4.087 -5.520 -2.059 1.00 0.00 C ATOM 342 O LEU A 24 4.565 -6.453 -2.710 1.00 0.00 O ATOM 343 CB LEU A 24 5.200 -3.547 -0.873 1.00 0.00 C ATOM 344 CG LEU A 24 6.622 -4.013 -0.508 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.764 -5.533 -0.363 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.651 -3.503 -1.522 1.00 0.00 C ATOM 0 H LEU A 24 3.460 -2.368 -2.097 1.00 0.00 H new ATOM 0 HA LEU A 24 5.451 -4.149 -2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.195 -2.458 -0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.525 -3.836 -0.068 1.00 0.00 H new ATOM 0 HG LEU A 24 6.816 -3.579 0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.794 -5.779 -0.105 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.098 -5.887 0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.501 -6.015 -1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.645 -3.848 -1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.405 -3.884 -2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.637 -2.413 -1.538 1.00 0.00 H new ATOM 358 N ARG A 25 3.055 -5.676 -1.216 1.00 0.00 N ATOM 359 CA ARG A 25 2.374 -6.954 -0.989 1.00 0.00 C ATOM 360 C ARG A 25 1.693 -7.468 -2.259 1.00 0.00 C ATOM 361 O ARG A 25 1.769 -8.664 -2.523 1.00 0.00 O ATOM 362 CB ARG A 25 1.361 -6.825 0.158 1.00 0.00 C ATOM 363 CG ARG A 25 2.019 -6.739 1.548 1.00 0.00 C ATOM 364 CD ARG A 25 2.403 -8.109 2.129 1.00 0.00 C ATOM 365 NE ARG A 25 1.216 -8.919 2.468 1.00 0.00 N ATOM 366 CZ ARG A 25 1.196 -10.076 3.120 1.00 0.00 C ATOM 367 NH1 ARG A 25 2.295 -10.632 3.576 1.00 0.00 N ATOM 368 NH2 ARG A 25 0.056 -10.691 3.327 1.00 0.00 N ATOM 0 H ARG A 25 2.668 -4.908 -0.668 1.00 0.00 H new ATOM 0 HA ARG A 25 3.130 -7.687 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.752 -5.935 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.687 -7.681 0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.912 -6.118 1.481 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.335 -6.240 2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.017 -8.649 1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.012 -7.966 3.022 1.00 0.00 H new ATOM 0 HE ARG A 25 0.313 -8.550 2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.195 -10.174 3.433 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.248 -11.521 4.073 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.814 -10.281 2.987 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.039 -11.580 3.828 1.00 0.00 H new ATOM 382 N HIS A 26 1.069 -6.590 -3.054 1.00 0.00 N ATOM 383 CA HIS A 26 0.465 -6.944 -4.341 1.00 0.00 C ATOM 384 C HIS A 26 1.458 -7.638 -5.278 1.00 0.00 C ATOM 385 O HIS A 26 1.188 -8.755 -5.714 1.00 0.00 O ATOM 386 CB HIS A 26 -0.118 -5.699 -5.021 1.00 0.00 C ATOM 387 CG HIS A 26 -1.480 -5.281 -4.532 1.00 0.00 C ATOM 388 ND1 HIS A 26 -2.121 -5.722 -3.396 1.00 0.00 N ATOM 389 CD2 HIS A 26 -2.319 -4.407 -5.169 1.00 0.00 C ATOM 390 CE1 HIS A 26 -3.332 -5.140 -3.363 1.00 0.00 C ATOM 391 NE2 HIS A 26 -3.491 -4.321 -4.414 1.00 0.00 N ATOM 0 H HIS A 26 0.969 -5.603 -2.817 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.337 -7.652 -4.133 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.573 -4.868 -4.877 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.175 -5.884 -6.094 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.112 -3.880 -6.089 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.074 -5.308 -2.597 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.309 -3.747 -4.621 1.00 0.00 H new ATOM 399 N TYR A 27 2.598 -6.999 -5.579 1.00 0.00 N ATOM 400 CA TYR A 27 3.637 -7.614 -6.403 1.00 0.00 C ATOM 401 C TYR A 27 4.170 -8.894 -5.753 1.00 0.00 C ATOM 402 O TYR A 27 4.267 -9.919 -6.424 1.00 0.00 O ATOM 403 CB TYR A 27 4.778 -6.626 -6.671 1.00 0.00 C ATOM 404 CG TYR A 27 5.902 -7.246 -7.486 1.00 0.00 C ATOM 405 CD1 TYR A 27 6.914 -7.992 -6.846 1.00 0.00 C ATOM 406 CD2 TYR A 27 5.890 -7.145 -8.891 1.00 0.00 C ATOM 407 CE1 TYR A 27 7.873 -8.689 -7.606 1.00 0.00 C ATOM 408 CE2 TYR A 27 6.870 -7.806 -9.654 1.00 0.00 C ATOM 409 CZ TYR A 27 7.842 -8.607 -9.018 1.00 0.00 C ATOM 410 OH TYR A 27 8.710 -9.323 -9.785 1.00 0.00 O ATOM 0 H TYR A 27 2.820 -6.055 -5.261 1.00 0.00 H new ATOM 0 HA TYR A 27 3.188 -7.884 -7.359 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.386 -5.757 -7.200 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.176 -6.268 -5.721 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.953 -8.029 -5.767 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.128 -6.559 -9.383 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.628 -9.283 -7.113 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.878 -7.700 -10.729 1.00 0.00 H new ATOM 0 HH TYR A 27 8.538 -9.139 -10.732 1.00 0.00 H new ATOM 420 N LEU A 28 4.486 -8.860 -4.449 1.00 0.00 N ATOM 421 CA LEU A 28 4.953 -10.044 -3.725 1.00 0.00 C ATOM 422 C LEU A 28 3.980 -11.220 -3.868 1.00 0.00 C ATOM 423 O LEU A 28 4.428 -12.351 -4.019 1.00 0.00 O ATOM 424 CB LEU A 28 5.225 -9.671 -2.260 1.00 0.00 C ATOM 425 CG LEU A 28 5.642 -10.865 -1.372 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.532 -10.386 -0.228 1.00 0.00 C ATOM 427 CD2 LEU A 28 4.440 -11.601 -0.755 1.00 0.00 C ATOM 0 H LEU A 28 4.425 -8.019 -3.875 1.00 0.00 H new ATOM 0 HA LEU A 28 5.889 -10.387 -4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.011 -8.916 -2.228 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.328 -9.215 -1.840 1.00 0.00 H new ATOM 0 HG LEU A 28 6.174 -11.556 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.819 -11.237 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.427 -9.915 -0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.987 -9.664 0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.796 -12.429 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.869 -10.910 -0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.802 -11.986 -1.550 1.00 0.00 H new ATOM 439 N ASN A 29 2.666 -10.979 -3.907 1.00 0.00 N ATOM 440 CA ASN A 29 1.674 -12.031 -4.113 1.00 0.00 C ATOM 441 C ASN A 29 1.875 -12.821 -5.430 1.00 0.00 C ATOM 442 O ASN A 29 1.400 -13.949 -5.553 1.00 0.00 O ATOM 443 CB ASN A 29 0.268 -11.424 -4.023 1.00 0.00 C ATOM 444 CG ASN A 29 -0.758 -12.462 -3.596 1.00 0.00 C ATOM 445 OD1 ASN A 29 -0.652 -13.072 -2.544 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.795 -12.669 -4.379 1.00 0.00 N ATOM 0 H ASN A 29 2.263 -10.048 -3.796 1.00 0.00 H new ATOM 0 HA ASN A 29 1.805 -12.768 -3.321 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.271 -10.599 -3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.013 -11.009 -4.991 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.513 -13.341 -4.107 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.881 -12.158 -5.257 1.00 0.00 H new ATOM 453 N LEU A 30 2.619 -12.265 -6.399 1.00 0.00 N ATOM 454 CA LEU A 30 3.011 -12.931 -7.639 1.00 0.00 C ATOM 455 C LEU A 30 4.178 -13.921 -7.446 1.00 0.00 C ATOM 456 O LEU A 30 4.289 -14.871 -8.212 1.00 0.00 O ATOM 457 CB LEU A 30 3.323 -11.847 -8.688 1.00 0.00 C ATOM 458 CG LEU A 30 3.302 -12.343 -10.148 1.00 0.00 C ATOM 459 CD1 LEU A 30 2.946 -11.184 -11.082 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.632 -12.976 -10.591 1.00 0.00 C ATOM 0 H LEU A 30 2.972 -11.310 -6.334 1.00 0.00 H new ATOM 0 HA LEU A 30 2.185 -13.550 -7.989 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.600 -11.038 -8.582 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.305 -11.426 -8.475 1.00 0.00 H new ATOM 0 HG LEU A 30 2.545 -13.125 -10.205 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.932 -11.538 -12.113 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.963 -10.794 -10.819 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.689 -10.393 -10.980 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.551 -13.304 -11.627 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.432 -12.240 -10.505 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.857 -13.833 -9.955 1.00 0.00 H new ATOM 472 N VAL A 31 5.010 -13.770 -6.404 1.00 0.00 N ATOM 473 CA VAL A 31 6.143 -14.674 -6.107 1.00 0.00 C ATOM 474 C VAL A 31 5.735 -15.898 -5.267 1.00 0.00 C ATOM 475 O VAL A 31 6.581 -16.679 -4.840 1.00 0.00 O ATOM 476 CB VAL A 31 7.316 -13.875 -5.486 1.00 0.00 C ATOM 477 CG1 VAL A 31 7.239 -13.685 -3.960 1.00 0.00 C ATOM 478 CG2 VAL A 31 8.673 -14.498 -5.848 1.00 0.00 C ATOM 0 H VAL A 31 4.917 -13.008 -5.732 1.00 0.00 H new ATOM 0 HA VAL A 31 6.489 -15.094 -7.051 1.00 0.00 H new ATOM 0 HB VAL A 31 7.221 -12.883 -5.927 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.103 -13.114 -3.620 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.326 -13.146 -3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.233 -14.660 -3.472 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.474 -13.913 -5.396 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.715 -15.521 -5.474 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.794 -14.503 -6.931 1.00 0.00 H new ATOM 488 N THR A 32 4.431 -16.067 -5.017 1.00 0.00 N ATOM 489 CA THR A 32 3.855 -17.099 -4.140 1.00 0.00 C ATOM 490 C THR A 32 2.700 -17.867 -4.820 1.00 0.00 C ATOM 491 O THR A 32 1.800 -18.399 -4.165 1.00 0.00 O ATOM 492 CB THR A 32 3.509 -16.468 -2.775 1.00 0.00 C ATOM 493 OG1 THR A 32 3.207 -17.452 -1.815 1.00 0.00 O ATOM 494 CG2 THR A 32 2.386 -15.439 -2.841 1.00 0.00 C ATOM 0 H THR A 32 3.720 -15.467 -5.435 1.00 0.00 H new ATOM 0 HA THR A 32 4.593 -17.878 -3.947 1.00 0.00 H new ATOM 0 HB THR A 32 4.408 -15.932 -2.471 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.618 -18.127 -2.212 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.199 -15.040 -1.844 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.675 -14.627 -3.509 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.480 -15.913 -3.217 1.00 0.00 H new ATOM 502 N ARG A 33 2.724 -17.960 -6.161 1.00 0.00 N ATOM 503 CA ARG A 33 1.683 -18.586 -7.003 1.00 0.00 C ATOM 504 C ARG A 33 2.231 -19.662 -7.950 1.00 0.00 C ATOM 505 O ARG A 33 2.334 -19.468 -9.162 1.00 0.00 O ATOM 506 CB ARG A 33 0.875 -17.519 -7.760 1.00 0.00 C ATOM 507 CG ARG A 33 1.767 -16.509 -8.492 1.00 0.00 C ATOM 508 CD ARG A 33 1.165 -16.029 -9.810 1.00 0.00 C ATOM 509 NE ARG A 33 1.392 -16.998 -10.901 1.00 0.00 N ATOM 510 CZ ARG A 33 1.061 -16.809 -12.174 1.00 0.00 C ATOM 511 NH1 ARG A 33 0.424 -15.723 -12.555 1.00 0.00 N ATOM 512 NH2 ARG A 33 1.352 -17.694 -13.097 1.00 0.00 N ATOM 0 H ARG A 33 3.498 -17.588 -6.712 1.00 0.00 H new ATOM 0 HA ARG A 33 1.009 -19.109 -6.325 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.220 -18.009 -8.481 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.234 -16.988 -7.057 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.942 -15.650 -7.844 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.738 -16.964 -8.687 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.094 -15.868 -9.683 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.602 -15.068 -10.081 1.00 0.00 H new ATOM 0 HE ARG A 33 1.838 -17.882 -10.658 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.176 -15.010 -11.869 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.178 -15.594 -13.536 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.844 -18.551 -12.845 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.087 -17.525 -14.067 1.00 0.00 H new ATOM 526 N GLN A 34 2.472 -20.843 -7.378 1.00 0.00 N ATOM 527 CA GLN A 34 3.023 -22.034 -8.048 1.00 0.00 C ATOM 528 C GLN A 34 1.942 -23.091 -8.374 1.00 0.00 C ATOM 529 O GLN A 34 2.232 -24.278 -8.530 1.00 0.00 O ATOM 530 CB GLN A 34 4.157 -22.624 -7.184 1.00 0.00 C ATOM 531 CG GLN A 34 5.218 -21.601 -6.737 1.00 0.00 C ATOM 532 CD GLN A 34 5.864 -20.865 -7.905 1.00 0.00 C ATOM 533 OE1 GLN A 34 5.743 -19.659 -8.037 1.00 0.00 O ATOM 534 NE2 GLN A 34 6.538 -21.568 -8.795 1.00 0.00 N ATOM 0 H GLN A 34 2.281 -21.008 -6.390 1.00 0.00 H new ATOM 0 HA GLN A 34 3.428 -21.725 -9.012 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.720 -23.085 -6.299 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.650 -23.417 -7.746 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.756 -20.875 -6.068 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.991 -22.114 -6.165 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.636 -22.577 -8.680 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.961 -21.103 -9.598 1.00 0.00 H new ATOM 543 N ARG A 35 0.671 -22.662 -8.432 1.00 0.00 N ATOM 544 CA ARG A 35 -0.519 -23.503 -8.637 1.00 0.00 C ATOM 545 C ARG A 35 -1.380 -23.025 -9.822 1.00 0.00 C ATOM 546 O ARG A 35 -2.566 -23.327 -9.877 1.00 0.00 O ATOM 547 CB ARG A 35 -1.342 -23.623 -7.334 1.00 0.00 C ATOM 548 CG ARG A 35 -0.598 -24.260 -6.141 1.00 0.00 C ATOM 549 CD ARG A 35 0.157 -23.268 -5.245 1.00 0.00 C ATOM 550 NE ARG A 35 -0.742 -22.281 -4.619 1.00 0.00 N ATOM 551 CZ ARG A 35 -0.368 -21.164 -4.009 1.00 0.00 C ATOM 552 NH1 ARG A 35 0.898 -20.892 -3.809 1.00 0.00 N ATOM 553 NH2 ARG A 35 -1.256 -20.286 -3.608 1.00 0.00 N ATOM 0 H ARG A 35 0.434 -21.675 -8.333 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.168 -24.501 -8.901 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.677 -22.628 -7.042 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.235 -24.212 -7.541 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.319 -24.803 -5.530 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.111 -24.994 -6.524 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.688 -23.816 -4.467 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.909 -22.747 -5.837 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.743 -22.475 -4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.616 -21.544 -4.124 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.166 -20.028 -3.338 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.249 -20.458 -3.764 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.953 -19.432 -3.140 1.00 0.00 H new ATOM 567 N TYR A 36 -0.798 -22.262 -10.755 1.00 0.00 N ATOM 568 CA TYR A 36 -1.507 -21.684 -11.898 1.00 0.00 C ATOM 569 C TYR A 36 -0.702 -21.829 -13.197 1.00 0.00 C ATOM 570 O TYR A 36 0.282 -21.138 -13.438 1.00 0.00 O ATOM 571 CB TYR A 36 -1.868 -20.222 -11.605 1.00 0.00 C ATOM 572 CG TYR A 36 -2.927 -19.672 -12.542 1.00 0.00 C ATOM 573 CD1 TYR A 36 -2.572 -19.219 -13.828 1.00 0.00 C ATOM 574 CD2 TYR A 36 -4.275 -19.636 -12.134 1.00 0.00 C ATOM 575 CE1 TYR A 36 -3.554 -18.694 -14.690 1.00 0.00 C ATOM 576 CE2 TYR A 36 -5.261 -19.107 -12.991 1.00 0.00 C ATOM 577 CZ TYR A 36 -4.899 -18.615 -14.263 1.00 0.00 C ATOM 578 OH TYR A 36 -5.829 -18.016 -15.059 1.00 0.00 O ATOM 0 H TYR A 36 0.194 -22.026 -10.735 1.00 0.00 H new ATOM 0 HA TYR A 36 -2.433 -22.239 -12.048 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.222 -20.140 -10.577 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.970 -19.610 -11.682 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.544 -19.275 -14.154 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.554 -20.015 -11.162 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.280 -18.352 -15.677 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.293 -19.078 -12.674 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.704 -18.047 -14.619 1.00 0.00 H new HETATM 588 N NH2 A 37 -1.109 -22.731 -14.073 1.00 0.00 N TER 591 NH2 A 37