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+ -144:sc= -0.346 (180deg=-2.08!) 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= -0.0464 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= -0.301 X(o=-0.3,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.556 K(o=0.56,f=-5.7!) USER MOD Single : A 32 THR OG1 : rot -97:sc= 1.27 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -19.348 25.426 5.737 1.00 0.00 N ATOM 2 CA TYR A 1 -20.810 25.497 5.519 1.00 0.00 C ATOM 3 C TYR A 1 -21.222 24.742 4.259 1.00 0.00 C ATOM 4 O TYR A 1 -22.016 23.815 4.388 1.00 0.00 O ATOM 5 CB TYR A 1 -21.344 26.943 5.511 1.00 0.00 C ATOM 6 CG TYR A 1 -22.356 27.252 6.595 1.00 0.00 C ATOM 7 CD1 TYR A 1 -22.086 26.927 7.939 1.00 0.00 C ATOM 8 CD2 TYR A 1 -23.570 27.893 6.258 1.00 0.00 C ATOM 9 CE1 TYR A 1 -23.013 27.257 8.942 1.00 0.00 C ATOM 10 CE2 TYR A 1 -24.494 28.235 7.264 1.00 0.00 C ATOM 11 CZ TYR A 1 -24.210 27.924 8.613 1.00 0.00 C ATOM 12 OH TYR A 1 -25.071 28.272 9.608 1.00 0.00 O ATOM 0 H1 TYR A 1 -19.152 25.365 6.756 1.00 0.00 H new ATOM 0 H2 TYR A 1 -18.966 24.584 5.260 1.00 0.00 H new ATOM 0 H3 TYR A 1 -18.897 26.279 5.348 1.00 0.00 H new ATOM 0 HA TYR A 1 -21.274 25.003 6.373 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -20.502 27.627 5.614 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -21.799 27.142 4.541 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -21.166 26.424 8.198 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -23.790 28.121 5.225 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -22.807 26.998 9.970 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -25.417 28.733 7.006 1.00 0.00 H new ATOM 0 HH TYR A 1 -25.850 28.726 9.223 1.00 0.00 H new ATOM 24 N PRO A 2 -20.728 25.122 3.058 1.00 0.00 N ATOM 25 CA PRO A 2 -21.001 24.370 1.832 1.00 0.00 C ATOM 26 C PRO A 2 -20.188 23.069 1.789 1.00 0.00 C ATOM 27 O PRO A 2 -19.455 22.744 2.724 1.00 0.00 O ATOM 28 CB PRO A 2 -20.644 25.329 0.687 1.00 0.00 C ATOM 29 CG PRO A 2 -19.647 26.324 1.277 1.00 0.00 C ATOM 30 CD PRO A 2 -19.781 26.195 2.788 1.00 0.00 C ATOM 0 HA PRO A 2 -22.041 24.052 1.762 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.208 24.790 -0.154 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -21.531 25.839 0.313 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -18.631 26.098 0.953 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -19.868 27.340 0.950 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.814 25.975 3.240 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -20.130 27.132 3.222 1.00 0.00 H new ATOM 38 N ALA A 3 -20.304 22.333 0.675 1.00 0.00 N ATOM 39 CA ALA A 3 -19.601 21.068 0.446 1.00 0.00 C ATOM 40 C ALA A 3 -18.062 21.213 0.491 1.00 0.00 C ATOM 41 O ALA A 3 -17.375 20.236 0.771 1.00 0.00 O ATOM 42 CB ALA A 3 -20.047 20.486 -0.897 1.00 0.00 C ATOM 0 H ALA A 3 -20.901 22.607 -0.105 1.00 0.00 H new ATOM 0 HA ALA A 3 -19.864 20.391 1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -19.528 19.544 -1.076 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -21.123 20.310 -0.878 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.808 21.189 -1.695 1.00 0.00 H new ATOM 48 N LYS A 4 -17.539 22.412 0.199 1.00 0.00 N ATOM 49 CA LYS A 4 -16.120 22.795 0.287 1.00 0.00 C ATOM 50 C LYS A 4 -15.960 24.332 0.237 1.00 0.00 C ATOM 51 O LYS A 4 -16.870 24.992 -0.274 1.00 0.00 O ATOM 52 CB LYS A 4 -15.343 22.114 -0.857 1.00 0.00 C ATOM 53 CG LYS A 4 -15.632 22.699 -2.252 1.00 0.00 C ATOM 54 CD LYS A 4 -15.380 21.654 -3.349 1.00 0.00 C ATOM 55 CE LYS A 4 -16.651 20.815 -3.566 1.00 0.00 C ATOM 56 NZ LYS A 4 -16.347 19.382 -3.751 1.00 0.00 N ATOM 0 H LYS A 4 -18.124 23.183 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.713 22.461 1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -14.275 22.196 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -15.585 21.051 -0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -16.666 23.040 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -15.000 23.571 -2.423 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -15.096 22.149 -4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -14.550 21.007 -3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -17.315 20.936 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -17.186 21.187 -4.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -17.232 18.855 -3.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.734 19.262 -4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -15.860 19.019 -2.907 1.00 0.00 H new ATOM 70 N PRO A 5 -14.853 24.905 0.746 1.00 0.00 N ATOM 71 CA PRO A 5 -14.543 26.342 0.643 1.00 0.00 C ATOM 72 C PRO A 5 -14.064 26.743 -0.769 1.00 0.00 C ATOM 73 O PRO A 5 -14.000 25.917 -1.675 1.00 0.00 O ATOM 74 CB PRO A 5 -13.481 26.597 1.722 1.00 0.00 C ATOM 75 CG PRO A 5 -12.773 25.255 1.911 1.00 0.00 C ATOM 76 CD PRO A 5 -13.773 24.201 1.428 1.00 0.00 C ATOM 0 HA PRO A 5 -15.429 26.957 0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.780 27.372 1.410 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -13.938 26.936 2.652 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.848 25.213 1.335 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.506 25.095 2.955 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.290 23.494 0.754 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.161 23.626 2.269 1.00 0.00 H new ATOM 84 N GLU A 6 -13.703 28.019 -0.956 1.00 0.00 N ATOM 85 CA GLU A 6 -13.163 28.572 -2.211 1.00 0.00 C ATOM 86 C GLU A 6 -11.662 28.873 -2.077 1.00 0.00 C ATOM 87 O GLU A 6 -11.240 30.022 -1.913 1.00 0.00 O ATOM 88 CB GLU A 6 -13.986 29.800 -2.677 1.00 0.00 C ATOM 89 CG GLU A 6 -14.953 29.458 -3.820 1.00 0.00 C ATOM 90 CD GLU A 6 -15.435 30.714 -4.563 1.00 0.00 C ATOM 91 OE1 GLU A 6 -16.021 31.593 -3.892 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.271 30.760 -5.805 1.00 0.00 O ATOM 0 H GLU A 6 -13.780 28.719 -0.218 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.260 27.820 -2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.551 30.197 -1.833 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.306 30.587 -3.003 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.460 28.788 -4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.813 28.922 -3.419 1.00 0.00 H new ATOM 99 N ALA A 7 -10.842 27.816 -2.133 1.00 0.00 N ATOM 100 CA ALA A 7 -9.382 27.919 -2.192 1.00 0.00 C ATOM 101 C ALA A 7 -8.778 26.587 -2.689 1.00 0.00 C ATOM 102 O ALA A 7 -8.564 25.680 -1.884 1.00 0.00 O ATOM 103 CB ALA A 7 -8.821 28.325 -0.815 1.00 0.00 C ATOM 0 H ALA A 7 -11.180 26.854 -2.139 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.101 28.696 -2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.735 28.398 -0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.235 29.290 -0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.096 27.574 -0.074 1.00 0.00 H new ATOM 109 N PRO A 8 -8.546 26.406 -4.005 1.00 0.00 N ATOM 110 CA PRO A 8 -7.884 25.204 -4.500 1.00 0.00 C ATOM 111 C PRO A 8 -6.391 25.182 -4.115 1.00 0.00 C ATOM 112 O PRO A 8 -5.814 26.193 -3.721 1.00 0.00 O ATOM 113 CB PRO A 8 -8.139 25.189 -6.011 1.00 0.00 C ATOM 114 CG PRO A 8 -8.440 26.642 -6.389 1.00 0.00 C ATOM 115 CD PRO A 8 -8.834 27.338 -5.084 1.00 0.00 C ATOM 0 HA PRO A 8 -8.280 24.294 -4.048 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.270 24.815 -6.552 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.976 24.537 -6.261 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.568 27.118 -6.839 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.246 26.697 -7.121 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.273 28.263 -4.955 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.891 27.605 -5.092 1.00 0.00 H new ATOM 123 N GLY A 9 -5.780 23.997 -4.227 1.00 0.00 N ATOM 124 CA GLY A 9 -4.385 23.737 -3.882 1.00 0.00 C ATOM 125 C GLY A 9 -4.238 22.384 -3.186 1.00 0.00 C ATOM 126 O GLY A 9 -4.646 21.364 -3.743 1.00 0.00 O ATOM 0 H GLY A 9 -6.263 23.167 -4.572 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.774 23.755 -4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.014 24.528 -3.230 1.00 0.00 H new ATOM 130 N GLU A 10 -3.668 22.385 -1.971 1.00 0.00 N ATOM 131 CA GLU A 10 -3.409 21.175 -1.185 1.00 0.00 C ATOM 132 C GLU A 10 -3.540 21.450 0.326 1.00 0.00 C ATOM 133 O GLU A 10 -2.703 22.136 0.920 1.00 0.00 O ATOM 134 CB GLU A 10 -2.014 20.606 -1.540 1.00 0.00 C ATOM 135 CG GLU A 10 -2.104 19.108 -1.856 1.00 0.00 C ATOM 136 CD GLU A 10 -0.715 18.497 -2.090 1.00 0.00 C ATOM 137 OE1 GLU A 10 -0.047 18.164 -1.086 1.00 0.00 O ATOM 138 OE2 GLU A 10 -0.358 18.335 -3.277 1.00 0.00 O ATOM 0 H GLU A 10 -3.371 23.241 -1.503 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.161 20.427 -1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.606 21.140 -2.398 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.328 20.767 -0.709 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.596 18.590 -1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.722 18.958 -2.741 1.00 0.00 H new ATOM 145 N ASP A 11 -4.578 20.901 0.960 1.00 0.00 N ATOM 146 CA ASP A 11 -4.854 21.040 2.393 1.00 0.00 C ATOM 147 C ASP A 11 -5.103 19.656 3.010 1.00 0.00 C ATOM 148 O ASP A 11 -6.249 19.193 3.127 1.00 0.00 O ATOM 149 CB ASP A 11 -6.022 22.013 2.633 1.00 0.00 C ATOM 150 CG ASP A 11 -5.634 23.484 2.442 1.00 0.00 C ATOM 151 OD1 ASP A 11 -5.776 23.986 1.304 1.00 0.00 O ATOM 152 OD2 ASP A 11 -5.229 24.104 3.452 1.00 0.00 O ATOM 0 H ASP A 11 -5.271 20.330 0.477 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.985 21.471 2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.836 21.768 1.951 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.401 21.873 3.645 1.00 0.00 H new ATOM 157 N ALA A 12 -4.032 18.952 3.384 1.00 0.00 N ATOM 158 CA ALA A 12 -4.099 17.651 4.041 1.00 0.00 C ATOM 159 C ALA A 12 -4.591 17.780 5.498 1.00 0.00 C ATOM 160 O ALA A 12 -3.791 17.769 6.436 1.00 0.00 O ATOM 161 CB ALA A 12 -2.746 16.938 3.915 1.00 0.00 C ATOM 0 H ALA A 12 -3.078 19.279 3.234 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.840 17.029 3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.799 15.967 4.407 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.505 16.798 2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.971 17.542 4.388 1.00 0.00 H new ATOM 167 N SER A 13 -5.908 17.923 5.677 1.00 0.00 N ATOM 168 CA SER A 13 -6.568 18.071 6.979 1.00 0.00 C ATOM 169 C SER A 13 -7.189 16.738 7.449 1.00 0.00 C ATOM 170 O SER A 13 -7.716 15.982 6.619 1.00 0.00 O ATOM 171 CB SER A 13 -7.641 19.164 6.870 1.00 0.00 C ATOM 172 OG SER A 13 -8.295 19.348 8.108 1.00 0.00 O ATOM 0 H SER A 13 -6.564 17.940 4.896 1.00 0.00 H new ATOM 0 HA SER A 13 -5.826 18.359 7.724 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.182 20.100 6.553 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.369 18.891 6.106 1.00 0.00 H new ATOM 0 HG SER A 13 -8.974 20.049 8.018 1.00 0.00 H new ATOM 178 N PRO A 14 -7.134 16.410 8.759 1.00 0.00 N ATOM 179 CA PRO A 14 -7.786 15.229 9.316 1.00 0.00 C ATOM 180 C PRO A 14 -9.315 15.368 9.323 1.00 0.00 C ATOM 181 O PRO A 14 -9.876 16.354 8.854 1.00 0.00 O ATOM 182 CB PRO A 14 -7.187 15.055 10.720 1.00 0.00 C ATOM 183 CG PRO A 14 -6.709 16.449 11.129 1.00 0.00 C ATOM 184 CD PRO A 14 -6.506 17.197 9.815 1.00 0.00 C ATOM 0 HA PRO A 14 -7.606 14.341 8.710 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.930 14.673 11.420 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.362 14.343 10.710 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.444 16.950 11.759 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.783 16.397 11.701 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.950 18.191 9.868 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.444 17.333 9.612 1.00 0.00 H new ATOM 192 N GLU A 15 -10.000 14.339 9.836 1.00 0.00 N ATOM 193 CA GLU A 15 -11.474 14.274 9.936 1.00 0.00 C ATOM 194 C GLU A 15 -12.184 14.253 8.559 1.00 0.00 C ATOM 195 O GLU A 15 -13.393 14.448 8.464 1.00 0.00 O ATOM 196 CB GLU A 15 -12.021 15.336 10.923 1.00 0.00 C ATOM 197 CG GLU A 15 -11.222 15.360 12.248 1.00 0.00 C ATOM 198 CD GLU A 15 -12.055 15.765 13.475 1.00 0.00 C ATOM 199 OE1 GLU A 15 -12.148 16.984 13.756 1.00 0.00 O ATOM 200 OE2 GLU A 15 -12.500 14.846 14.191 1.00 0.00 O ATOM 0 H GLU A 15 -9.540 13.506 10.203 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.725 13.305 10.368 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.980 16.320 10.456 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.070 15.128 11.135 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.796 14.372 12.421 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.387 16.053 12.144 1.00 0.00 H new ATOM 207 N GLU A 16 -11.424 13.953 7.496 1.00 0.00 N ATOM 208 CA GLU A 16 -11.885 13.853 6.110 1.00 0.00 C ATOM 209 C GLU A 16 -10.928 12.982 5.281 1.00 0.00 C ATOM 210 O GLU A 16 -11.377 11.999 4.687 1.00 0.00 O ATOM 211 CB GLU A 16 -12.082 15.250 5.478 1.00 0.00 C ATOM 212 CG GLU A 16 -13.537 15.418 5.001 1.00 0.00 C ATOM 213 CD GLU A 16 -13.814 16.740 4.264 1.00 0.00 C ATOM 214 OE1 GLU A 16 -13.406 16.861 3.078 1.00 0.00 O ATOM 215 OE2 GLU A 16 -14.502 17.595 4.866 1.00 0.00 O ATOM 0 H GLU A 16 -10.426 13.765 7.587 1.00 0.00 H new ATOM 0 HA GLU A 16 -12.860 13.365 6.112 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.839 16.024 6.206 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.399 15.377 4.638 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.788 14.588 4.341 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -14.200 15.351 5.864 1.00 0.00 H new ATOM 222 N LEU A 17 -9.614 13.263 5.284 1.00 0.00 N ATOM 223 CA LEU A 17 -8.615 12.490 4.549 1.00 0.00 C ATOM 224 C LEU A 17 -8.626 11.012 4.972 1.00 0.00 C ATOM 225 O LEU A 17 -8.918 10.128 4.167 1.00 0.00 O ATOM 226 CB LEU A 17 -7.250 13.206 4.702 1.00 0.00 C ATOM 227 CG LEU A 17 -6.000 12.317 4.706 1.00 0.00 C ATOM 228 CD1 LEU A 17 -5.943 11.303 3.549 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.731 13.182 4.783 1.00 0.00 C ATOM 0 H LEU A 17 -9.217 14.045 5.806 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.846 12.454 3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.152 13.927 3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.266 13.774 5.632 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.060 11.701 5.603 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.029 10.715 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.807 10.640 3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.953 11.835 2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.851 12.538 4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.691 13.848 3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.749 13.774 5.698 1.00 0.00 H new ATOM 241 N SER A 18 -8.316 10.733 6.242 1.00 0.00 N ATOM 242 CA SER A 18 -8.257 9.357 6.742 1.00 0.00 C ATOM 243 C SER A 18 -9.636 8.698 6.752 1.00 0.00 C ATOM 244 O SER A 18 -9.747 7.474 6.739 1.00 0.00 O ATOM 245 CB SER A 18 -7.629 9.325 8.135 1.00 0.00 C ATOM 246 OG SER A 18 -7.131 8.026 8.373 1.00 0.00 O ATOM 0 H SER A 18 -8.102 11.443 6.943 1.00 0.00 H new ATOM 0 HA SER A 18 -7.629 8.782 6.061 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.825 10.057 8.205 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.369 9.591 8.890 1.00 0.00 H new ATOM 0 HG SER A 18 -6.723 7.990 9.263 1.00 0.00 H new ATOM 252 N ARG A 19 -10.706 9.503 6.685 1.00 0.00 N ATOM 253 CA ARG A 19 -12.090 9.059 6.539 1.00 0.00 C ATOM 254 C ARG A 19 -12.290 8.249 5.249 1.00 0.00 C ATOM 255 O ARG A 19 -12.998 7.251 5.259 1.00 0.00 O ATOM 256 CB ARG A 19 -13.010 10.295 6.591 1.00 0.00 C ATOM 257 CG ARG A 19 -14.297 10.091 7.406 1.00 0.00 C ATOM 258 CD ARG A 19 -15.539 10.112 6.524 1.00 0.00 C ATOM 259 NE ARG A 19 -16.747 10.072 7.362 1.00 0.00 N ATOM 260 CZ ARG A 19 -17.978 10.392 7.004 1.00 0.00 C ATOM 261 NH1 ARG A 19 -18.281 10.733 5.773 1.00 0.00 N ATOM 262 NH2 ARG A 19 -18.942 10.359 7.895 1.00 0.00 N ATOM 0 H ARG A 19 -10.623 10.518 6.733 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.346 8.388 7.359 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.453 11.130 7.016 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.279 10.576 5.573 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.244 9.140 7.935 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.376 10.873 8.162 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -15.543 11.011 5.907 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -15.528 9.259 5.845 1.00 0.00 H new ATOM 0 HE ARG A 19 -16.621 9.763 8.326 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -17.555 10.757 5.057 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -19.243 10.974 5.533 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -18.738 10.088 8.857 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -19.894 10.605 7.625 1.00 0.00 H new ATOM 276 N TYR A 20 -11.600 8.641 4.168 1.00 0.00 N ATOM 277 CA TYR A 20 -11.574 7.891 2.911 1.00 0.00 C ATOM 278 C TYR A 20 -10.856 6.556 3.092 1.00 0.00 C ATOM 279 O TYR A 20 -11.394 5.517 2.718 1.00 0.00 O ATOM 280 CB TYR A 20 -10.894 8.714 1.808 1.00 0.00 C ATOM 281 CG TYR A 20 -11.332 10.164 1.724 1.00 0.00 C ATOM 282 CD1 TYR A 20 -12.689 10.510 1.848 1.00 0.00 C ATOM 283 CD2 TYR A 20 -10.363 11.179 1.563 1.00 0.00 C ATOM 284 CE1 TYR A 20 -13.082 11.858 1.819 1.00 0.00 C ATOM 285 CE2 TYR A 20 -10.754 12.531 1.516 1.00 0.00 C ATOM 286 CZ TYR A 20 -12.117 12.870 1.634 1.00 0.00 C ATOM 287 OH TYR A 20 -12.531 14.158 1.516 1.00 0.00 O ATOM 0 H TYR A 20 -11.041 9.494 4.145 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.603 7.691 2.614 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.816 8.685 1.967 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.088 8.236 0.848 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -13.433 9.736 1.966 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.319 10.917 1.476 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -14.123 12.120 1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -10.012 13.306 1.390 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.753 14.742 1.395 1.00 0.00 H new ATOM 297 N TYR A 21 -9.675 6.573 3.708 1.00 0.00 N ATOM 298 CA TYR A 21 -8.871 5.383 3.976 1.00 0.00 C ATOM 299 C TYR A 21 -9.621 4.392 4.866 1.00 0.00 C ATOM 300 O TYR A 21 -9.674 3.218 4.542 1.00 0.00 O ATOM 301 CB TYR A 21 -7.529 5.786 4.610 1.00 0.00 C ATOM 302 CG TYR A 21 -6.381 4.855 4.254 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.339 3.545 4.776 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.368 5.290 3.380 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.287 2.679 4.421 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.309 4.431 3.025 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.282 3.110 3.540 1.00 0.00 C ATOM 308 OH TYR A 21 -3.295 2.249 3.174 1.00 0.00 O ATOM 0 H TYR A 21 -9.241 7.434 4.042 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.674 4.882 3.028 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.277 6.798 4.292 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.642 5.811 5.694 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.114 3.206 5.448 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.402 6.292 2.977 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.253 1.679 4.828 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.525 4.775 2.367 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.679 2.700 2.560 1.00 0.00 H new ATOM 318 N ALA A 22 -10.220 4.862 5.962 1.00 0.00 N ATOM 319 CA ALA A 22 -10.987 4.053 6.899 1.00 0.00 C ATOM 320 C ALA A 22 -12.212 3.406 6.242 1.00 0.00 C ATOM 321 O ALA A 22 -12.535 2.257 6.545 1.00 0.00 O ATOM 322 CB ALA A 22 -11.401 4.935 8.084 1.00 0.00 C ATOM 0 H ALA A 22 -10.181 5.846 6.226 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.359 3.232 7.246 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.977 4.342 8.795 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.510 5.326 8.575 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.011 5.764 7.725 1.00 0.00 H new ATOM 328 N SER A 23 -12.888 4.120 5.328 1.00 0.00 N ATOM 329 CA SER A 23 -13.997 3.573 4.551 1.00 0.00 C ATOM 330 C SER A 23 -13.503 2.574 3.504 1.00 0.00 C ATOM 331 O SER A 23 -13.990 1.442 3.474 1.00 0.00 O ATOM 332 CB SER A 23 -14.808 4.690 3.892 1.00 0.00 C ATOM 333 OG SER A 23 -16.126 4.235 3.678 1.00 0.00 O ATOM 0 H SER A 23 -12.676 5.094 5.111 1.00 0.00 H new ATOM 0 HA SER A 23 -14.650 3.039 5.241 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.814 5.576 4.527 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.351 4.979 2.946 1.00 0.00 H new ATOM 0 HG SER A 23 -16.653 4.946 3.257 1.00 0.00 H new ATOM 339 N LEU A 24 -12.498 2.940 2.696 1.00 0.00 N ATOM 340 CA LEU A 24 -11.873 2.050 1.712 1.00 0.00 C ATOM 341 C LEU A 24 -11.322 0.779 2.383 1.00 0.00 C ATOM 342 O LEU A 24 -11.488 -0.326 1.851 1.00 0.00 O ATOM 343 CB LEU A 24 -10.793 2.845 0.943 1.00 0.00 C ATOM 344 CG LEU A 24 -10.178 2.072 -0.244 1.00 0.00 C ATOM 345 CD1 LEU A 24 -11.120 2.041 -1.451 1.00 0.00 C ATOM 346 CD2 LEU A 24 -8.838 2.682 -0.681 1.00 0.00 C ATOM 0 H LEU A 24 -12.092 3.876 2.709 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.616 1.702 0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.232 3.772 0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.998 3.123 1.635 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.015 1.054 0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.651 1.488 -2.265 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.054 1.553 -1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.327 3.060 -1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.435 2.112 -1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.992 3.717 -0.987 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.135 2.650 0.151 1.00 0.00 H new ATOM 358 N ARG A 25 -10.760 0.919 3.590 1.00 0.00 N ATOM 359 CA ARG A 25 -10.321 -0.171 4.460 1.00 0.00 C ATOM 360 C ARG A 25 -11.441 -1.164 4.735 1.00 0.00 C ATOM 361 O ARG A 25 -11.139 -2.342 4.796 1.00 0.00 O ATOM 362 CB ARG A 25 -9.652 0.357 5.736 1.00 0.00 C ATOM 363 CG ARG A 25 -9.318 -0.717 6.791 1.00 0.00 C ATOM 364 CD ARG A 25 -10.455 -0.896 7.805 1.00 0.00 C ATOM 365 NE ARG A 25 -10.335 -2.152 8.572 1.00 0.00 N ATOM 366 CZ ARG A 25 -10.885 -2.425 9.747 1.00 0.00 C ATOM 367 NH1 ARG A 25 -11.647 -1.567 10.382 1.00 0.00 N ATOM 368 NH2 ARG A 25 -10.701 -3.605 10.289 1.00 0.00 N ATOM 0 H ARG A 25 -10.593 1.837 4.002 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.553 -0.730 3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.732 0.871 5.459 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.307 1.100 6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.123 -1.667 6.293 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.404 -0.439 7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.459 -0.052 8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.411 -0.884 7.281 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.768 -2.889 8.153 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.835 -0.652 9.973 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.052 -1.815 11.285 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.138 -4.306 9.807 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.121 -3.822 11.193 1.00 0.00 H new ATOM 382 N HIS A 26 -12.699 -0.735 4.879 1.00 0.00 N ATOM 383 CA HIS A 26 -13.822 -1.629 5.185 1.00 0.00 C ATOM 384 C HIS A 26 -14.005 -2.690 4.099 1.00 0.00 C ATOM 385 O HIS A 26 -13.981 -3.890 4.379 1.00 0.00 O ATOM 386 CB HIS A 26 -15.104 -0.807 5.361 1.00 0.00 C ATOM 387 CG HIS A 26 -16.225 -1.604 5.978 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.657 -1.510 7.280 1.00 0.00 N ATOM 389 CD2 HIS A 26 -16.987 -2.562 5.354 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.664 -2.398 7.433 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.883 -3.065 6.293 1.00 0.00 N ATOM 0 H HIS A 26 -12.968 0.244 4.787 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.601 -2.152 6.116 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.892 0.060 5.987 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.424 -0.428 4.390 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.906 -2.869 4.322 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.216 -2.549 8.349 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.574 -3.800 6.142 1.00 0.00 H new ATOM 398 N TYR A 27 -14.164 -2.241 2.849 1.00 0.00 N ATOM 399 CA TYR A 27 -14.224 -3.123 1.686 1.00 0.00 C ATOM 400 C TYR A 27 -12.965 -3.987 1.599 1.00 0.00 C ATOM 401 O TYR A 27 -13.056 -5.205 1.552 1.00 0.00 O ATOM 402 CB TYR A 27 -14.427 -2.286 0.419 1.00 0.00 C ATOM 403 CG TYR A 27 -14.710 -3.123 -0.822 1.00 0.00 C ATOM 404 CD1 TYR A 27 -15.942 -3.782 -0.964 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.732 -3.240 -1.828 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.204 -4.565 -2.108 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.987 -4.012 -2.975 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.224 -4.683 -3.117 1.00 0.00 C ATOM 409 OH TYR A 27 -15.442 -5.439 -4.219 1.00 0.00 O ATOM 0 H TYR A 27 -14.255 -1.252 2.618 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.072 -3.801 1.788 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.255 -1.595 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.536 -1.682 0.245 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.693 -3.689 -0.193 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.783 -2.735 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.152 -5.073 -2.211 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.238 -4.093 -3.748 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.656 -5.400 -4.803 1.00 0.00 H new ATOM 419 N LEU A 28 -11.781 -3.379 1.686 1.00 0.00 N ATOM 420 CA LEU A 28 -10.512 -4.108 1.712 1.00 0.00 C ATOM 421 C LEU A 28 -10.409 -5.122 2.888 1.00 0.00 C ATOM 422 O LEU A 28 -9.680 -6.105 2.788 1.00 0.00 O ATOM 423 CB LEU A 28 -9.356 -3.091 1.509 1.00 0.00 C ATOM 424 CG LEU A 28 -8.257 -3.098 2.580 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.242 -4.229 2.340 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.537 -1.745 2.698 1.00 0.00 C ATOM 0 H LEU A 28 -11.675 -2.366 1.740 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.434 -4.800 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.894 -3.285 0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.784 -2.090 1.463 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.760 -3.281 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.478 -4.204 3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.755 -5.190 2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.772 -4.096 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.770 -1.807 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.072 -1.496 1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.257 -0.971 2.964 1.00 0.00 H new ATOM 438 N ASN A 29 -11.193 -4.968 3.960 1.00 0.00 N ATOM 439 CA ASN A 29 -11.264 -5.870 5.113 1.00 0.00 C ATOM 440 C ASN A 29 -12.063 -7.142 4.770 1.00 0.00 C ATOM 441 O ASN A 29 -11.555 -8.260 4.886 1.00 0.00 O ATOM 442 CB ASN A 29 -11.875 -5.150 6.325 1.00 0.00 C ATOM 443 CG ASN A 29 -11.219 -5.556 7.630 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.203 -5.003 8.028 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.804 -6.480 8.363 1.00 0.00 N ATOM 0 H ASN A 29 -11.825 -4.173 4.051 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.249 -6.172 5.371 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.776 -4.073 6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.942 -5.369 6.374 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.410 -6.738 9.268 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.651 -6.938 8.026 1.00 0.00 H new ATOM 452 N LEU A 30 -13.310 -6.976 4.323 1.00 0.00 N ATOM 453 CA LEU A 30 -14.132 -8.109 3.895 1.00 0.00 C ATOM 454 C LEU A 30 -13.598 -8.785 2.622 1.00 0.00 C ATOM 455 O LEU A 30 -13.887 -9.957 2.405 1.00 0.00 O ATOM 456 CB LEU A 30 -15.627 -7.723 3.839 1.00 0.00 C ATOM 457 CG LEU A 30 -15.962 -6.588 2.850 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.519 -7.111 1.526 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.937 -5.582 3.465 1.00 0.00 C ATOM 0 H LEU A 30 -13.771 -6.069 4.248 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.054 -8.886 4.656 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.206 -8.606 3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.949 -7.424 4.837 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.020 -6.083 2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -16.738 -6.271 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -15.783 -7.761 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.434 -7.674 1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.152 -4.795 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.863 -6.090 3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.492 -5.143 4.358 1.00 0.00 H new ATOM 471 N VAL A 31 -12.755 -8.083 1.853 1.00 0.00 N ATOM 472 CA VAL A 31 -12.030 -8.588 0.677 1.00 0.00 C ATOM 473 C VAL A 31 -10.747 -9.340 1.045 1.00 0.00 C ATOM 474 O VAL A 31 -10.366 -10.274 0.348 1.00 0.00 O ATOM 475 CB VAL A 31 -11.745 -7.440 -0.303 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.797 -7.787 -1.461 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.036 -6.905 -0.930 1.00 0.00 C ATOM 0 H VAL A 31 -12.550 -7.102 2.042 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.675 -9.318 0.188 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.254 -6.695 0.324 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.661 -6.911 -2.095 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.832 -8.099 -1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.224 -8.598 -2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.797 -6.094 -1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.536 -7.707 -1.474 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.695 -6.533 -0.145 1.00 0.00 H new ATOM 487 N THR A 32 -10.073 -8.973 2.140 1.00 0.00 N ATOM 488 CA THR A 32 -8.871 -9.660 2.626 1.00 0.00 C ATOM 489 C THR A 32 -9.209 -10.927 3.390 1.00 0.00 C ATOM 490 O THR A 32 -8.542 -11.941 3.190 1.00 0.00 O ATOM 491 CB THR A 32 -7.988 -8.764 3.494 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.726 -7.919 4.331 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.072 -7.883 2.648 1.00 0.00 C ATOM 0 H THR A 32 -10.350 -8.181 2.721 1.00 0.00 H new ATOM 0 HA THR A 32 -8.309 -9.926 1.730 1.00 0.00 H new ATOM 0 HB THR A 32 -7.402 -9.454 4.102 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.809 -7.036 3.914 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.460 -7.261 3.301 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.425 -8.512 2.036 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.675 -7.246 2.001 1.00 0.00 H new ATOM 501 N ARG A 33 -10.269 -10.917 4.205 1.00 0.00 N ATOM 502 CA ARG A 33 -10.744 -12.116 4.925 1.00 0.00 C ATOM 503 C ARG A 33 -11.028 -13.292 3.984 1.00 0.00 C ATOM 504 O ARG A 33 -10.690 -14.431 4.295 1.00 0.00 O ATOM 505 CB ARG A 33 -11.989 -11.784 5.760 1.00 0.00 C ATOM 506 CG ARG A 33 -12.187 -12.791 6.912 1.00 0.00 C ATOM 507 CD ARG A 33 -13.668 -13.020 7.215 1.00 0.00 C ATOM 508 NE ARG A 33 -13.892 -13.389 8.626 1.00 0.00 N ATOM 509 CZ ARG A 33 -15.037 -13.787 9.174 1.00 0.00 C ATOM 510 NH1 ARG A 33 -16.109 -13.999 8.449 1.00 0.00 N ATOM 511 NH2 ARG A 33 -15.119 -13.970 10.472 1.00 0.00 N ATOM 0 H ARG A 33 -10.825 -10.082 4.388 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.939 -12.427 5.591 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.896 -10.778 6.168 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.870 -11.788 5.118 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.718 -13.740 6.651 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.685 -12.423 7.807 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -14.230 -12.115 6.983 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -14.053 -13.809 6.568 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.084 -13.333 9.246 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -16.078 -13.859 7.439 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -16.974 -14.304 8.895 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.303 -13.807 11.063 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -15.998 -14.275 10.889 1.00 0.00 H new ATOM 525 N GLN A 34 -11.615 -13.020 2.809 1.00 0.00 N ATOM 526 CA GLN A 34 -11.864 -13.993 1.736 1.00 0.00 C ATOM 527 C GLN A 34 -10.625 -14.302 0.863 1.00 0.00 C ATOM 528 O GLN A 34 -10.759 -14.910 -0.195 1.00 0.00 O ATOM 529 CB GLN A 34 -13.054 -13.523 0.883 1.00 0.00 C ATOM 530 CG GLN A 34 -12.764 -12.225 0.123 1.00 0.00 C ATOM 531 CD GLN A 34 -13.786 -11.927 -0.966 1.00 0.00 C ATOM 532 OE1 GLN A 34 -14.714 -11.154 -0.801 1.00 0.00 O ATOM 533 NE2 GLN A 34 -13.612 -12.516 -2.131 1.00 0.00 N ATOM 0 H GLN A 34 -11.941 -12.083 2.572 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.107 -14.941 2.216 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -13.316 -14.305 0.170 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -13.921 -13.376 1.527 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.743 -11.395 0.829 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.772 -12.288 -0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.834 -13.162 -2.265 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.255 -12.326 -2.900 1.00 0.00 H new ATOM 542 N ARG A 35 -9.421 -13.857 1.273 1.00 0.00 N ATOM 543 CA ARG A 35 -8.159 -14.007 0.535 1.00 0.00 C ATOM 544 C ARG A 35 -7.075 -14.641 1.415 1.00 0.00 C ATOM 545 O ARG A 35 -6.532 -15.690 1.080 1.00 0.00 O ATOM 546 CB ARG A 35 -7.731 -12.626 0.003 1.00 0.00 C ATOM 547 CG ARG A 35 -6.981 -12.671 -1.338 1.00 0.00 C ATOM 548 CD ARG A 35 -7.929 -12.372 -2.509 1.00 0.00 C ATOM 549 NE ARG A 35 -7.185 -11.937 -3.704 1.00 0.00 N ATOM 550 CZ ARG A 35 -7.692 -11.356 -4.783 1.00 0.00 C ATOM 551 NH1 ARG A 35 -8.991 -11.203 -4.939 1.00 0.00 N ATOM 552 NH2 ARG A 35 -6.909 -10.918 -5.737 1.00 0.00 N ATOM 0 H ARG A 35 -9.300 -13.366 2.159 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.304 -14.682 -0.308 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.618 -12.002 -0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.095 -12.144 0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.168 -11.945 -1.329 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.529 -13.654 -1.473 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.511 -13.263 -2.745 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.637 -11.597 -2.217 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.178 -12.099 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.634 -11.535 -4.220 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.354 -10.752 -5.779 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.898 -11.022 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.311 -10.473 -6.562 1.00 0.00 H new ATOM 566 N TYR A 36 -6.806 -14.009 2.559 1.00 0.00 N ATOM 567 CA TYR A 36 -5.868 -14.404 3.611 1.00 0.00 C ATOM 568 C TYR A 36 -6.480 -15.407 4.618 1.00 0.00 C ATOM 569 O TYR A 36 -5.919 -15.681 5.672 1.00 0.00 O ATOM 570 CB TYR A 36 -5.333 -13.115 4.289 1.00 0.00 C ATOM 571 CG TYR A 36 -4.049 -12.569 3.681 1.00 0.00 C ATOM 572 CD1 TYR A 36 -3.984 -12.226 2.314 1.00 0.00 C ATOM 573 CD2 TYR A 36 -2.903 -12.408 4.491 1.00 0.00 C ATOM 574 CE1 TYR A 36 -2.784 -11.741 1.756 1.00 0.00 C ATOM 575 CE2 TYR A 36 -1.703 -11.927 3.939 1.00 0.00 C ATOM 576 CZ TYR A 36 -1.642 -11.594 2.569 1.00 0.00 C ATOM 577 OH TYR A 36 -0.478 -11.125 2.039 1.00 0.00 O ATOM 0 H TYR A 36 -7.278 -13.135 2.792 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.035 -14.949 3.167 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.102 -12.345 4.234 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.161 -13.320 5.346 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.859 -12.336 1.691 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.949 -12.656 5.541 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.740 -11.483 0.708 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.829 -11.812 4.563 1.00 0.00 H new ATOM 0 HH TYR A 36 0.207 -11.085 2.738 1.00 0.00 H new HETATM 587 N NH2 A 37 -7.625 -16.003 4.331 1.00 0.00 N TER 590 NH2 A 37