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+ -127:sc= 0.611 (180deg=0.0417) 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= 0.0412 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.26 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 92:sc= 1.26 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0063) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 32 THR OG1 : rot -30:sc= 0.994 USER MOD Single : A 34 GLN : amide:sc=-0.000305 X(o=-0.0003,f=-0.17) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 14.123 -7.831 -14.490 1.00 0.00 N ATOM 2 CA TYR A 1 12.931 -7.461 -13.693 1.00 0.00 C ATOM 3 C TYR A 1 13.171 -6.178 -12.940 1.00 0.00 C ATOM 4 O TYR A 1 14.326 -5.805 -12.746 1.00 0.00 O ATOM 5 CB TYR A 1 12.501 -8.629 -12.781 1.00 0.00 C ATOM 6 CG TYR A 1 13.640 -9.267 -12.012 1.00 0.00 C ATOM 7 CD1 TYR A 1 14.142 -8.627 -10.865 1.00 0.00 C ATOM 8 CD2 TYR A 1 14.207 -10.481 -12.445 1.00 0.00 C ATOM 9 CE1 TYR A 1 15.212 -9.185 -10.148 1.00 0.00 C ATOM 10 CE2 TYR A 1 15.272 -11.052 -11.723 1.00 0.00 C ATOM 11 CZ TYR A 1 15.773 -10.405 -10.570 1.00 0.00 C ATOM 12 OH TYR A 1 16.767 -10.964 -9.833 1.00 0.00 O ATOM 0 H1 TYR A 1 13.844 -7.991 -15.479 1.00 0.00 H new ATOM 0 H2 TYR A 1 14.822 -7.062 -14.447 1.00 0.00 H new ATOM 0 H3 TYR A 1 14.542 -8.701 -14.104 1.00 0.00 H new ATOM 0 HA TYR A 1 12.095 -7.272 -14.367 1.00 0.00 H new ATOM 0 HB2 TYR A 1 11.757 -8.267 -12.072 1.00 0.00 H new ATOM 0 HB3 TYR A 1 12.016 -9.392 -13.390 1.00 0.00 H new ATOM 0 HD1 TYR A 1 13.701 -7.699 -10.533 1.00 0.00 H new ATOM 0 HD2 TYR A 1 13.826 -10.972 -13.328 1.00 0.00 H new ATOM 0 HE1 TYR A 1 15.603 -8.681 -9.277 1.00 0.00 H new ATOM 0 HE2 TYR A 1 15.707 -11.985 -12.050 1.00 0.00 H new ATOM 0 HH TYR A 1 17.051 -11.804 -10.250 1.00 0.00 H new ATOM 24 N PRO A 2 12.079 -5.472 -12.588 1.00 0.00 N ATOM 25 CA PRO A 2 12.153 -4.138 -12.048 1.00 0.00 C ATOM 26 C PRO A 2 12.578 -4.188 -10.585 1.00 0.00 C ATOM 27 O PRO A 2 13.037 -3.197 -10.036 1.00 0.00 O ATOM 28 CB PRO A 2 10.749 -3.529 -12.160 1.00 0.00 C ATOM 29 CG PRO A 2 9.835 -4.749 -12.123 1.00 0.00 C ATOM 30 CD PRO A 2 10.693 -5.839 -12.761 1.00 0.00 C ATOM 0 HA PRO A 2 12.884 -3.541 -12.593 1.00 0.00 H new ATOM 0 HB2 PRO A 2 10.540 -2.845 -11.338 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.628 -2.963 -13.084 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.547 -5.007 -11.104 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.914 -4.581 -12.682 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.493 -6.804 -12.295 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.455 -5.941 -13.820 1.00 0.00 H new ATOM 38 N ALA A 3 12.422 -5.382 -9.999 1.00 0.00 N ATOM 39 CA ALA A 3 12.920 -5.800 -8.712 1.00 0.00 C ATOM 40 C ALA A 3 12.178 -5.135 -7.549 1.00 0.00 C ATOM 41 O ALA A 3 12.714 -5.020 -6.447 1.00 0.00 O ATOM 42 CB ALA A 3 14.434 -5.624 -8.740 1.00 0.00 C ATOM 0 H ALA A 3 11.902 -6.128 -10.461 1.00 0.00 H new ATOM 0 HA ALA A 3 12.715 -6.854 -8.522 1.00 0.00 H new ATOM 0 HB1 ALA A 3 14.854 -5.930 -7.782 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.857 -6.239 -9.534 1.00 0.00 H new ATOM 0 HB3 ALA A 3 14.675 -4.577 -8.924 1.00 0.00 H new ATOM 48 N LYS A 4 10.907 -4.794 -7.827 1.00 0.00 N ATOM 49 CA LYS A 4 9.934 -4.073 -6.998 1.00 0.00 C ATOM 50 C LYS A 4 10.274 -2.570 -6.967 1.00 0.00 C ATOM 51 O LYS A 4 11.409 -2.191 -7.244 1.00 0.00 O ATOM 52 CB LYS A 4 9.846 -4.687 -5.583 1.00 0.00 C ATOM 53 CG LYS A 4 9.785 -6.223 -5.589 1.00 0.00 C ATOM 54 CD LYS A 4 9.646 -6.783 -4.170 1.00 0.00 C ATOM 55 CE LYS A 4 10.258 -8.189 -4.081 1.00 0.00 C ATOM 56 NZ LYS A 4 10.757 -8.473 -2.716 1.00 0.00 N ATOM 0 H LYS A 4 10.499 -5.043 -8.728 1.00 0.00 H new ATOM 0 HA LYS A 4 8.944 -4.177 -7.442 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.710 -4.367 -5.001 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.961 -4.297 -5.080 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.942 -6.553 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.687 -6.623 -6.053 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.141 -6.119 -3.461 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.593 -6.820 -3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.510 -8.932 -4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.076 -8.278 -4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.164 -9.429 -2.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.487 -7.778 -2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.970 -8.412 -2.039 1.00 0.00 H new ATOM 70 N PRO A 5 9.306 -1.687 -6.665 1.00 0.00 N ATOM 71 CA PRO A 5 9.546 -0.258 -6.594 1.00 0.00 C ATOM 72 C PRO A 5 10.390 0.013 -5.365 1.00 0.00 C ATOM 73 O PRO A 5 10.245 -0.656 -4.335 1.00 0.00 O ATOM 74 CB PRO A 5 8.174 0.413 -6.490 1.00 0.00 C ATOM 75 CG PRO A 5 7.294 -0.674 -5.879 1.00 0.00 C ATOM 76 CD PRO A 5 7.907 -1.949 -6.444 1.00 0.00 C ATOM 0 HA PRO A 5 10.076 0.128 -7.465 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.208 1.303 -5.861 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.805 0.727 -7.466 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.325 -0.657 -4.790 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.250 -0.562 -6.170 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.776 -2.779 -5.750 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.417 -2.232 -7.375 1.00 0.00 H new ATOM 84 N GLU A 6 11.263 1.010 -5.476 1.00 0.00 N ATOM 85 CA GLU A 6 12.102 1.328 -4.343 1.00 0.00 C ATOM 86 C GLU A 6 11.259 1.836 -3.163 1.00 0.00 C ATOM 87 O GLU A 6 10.234 2.493 -3.361 1.00 0.00 O ATOM 88 CB GLU A 6 13.173 2.371 -4.721 1.00 0.00 C ATOM 89 CG GLU A 6 14.197 1.876 -5.754 1.00 0.00 C ATOM 90 CD GLU A 6 14.939 0.623 -5.268 1.00 0.00 C ATOM 91 OE1 GLU A 6 15.308 0.595 -4.070 1.00 0.00 O ATOM 92 OE2 GLU A 6 15.092 -0.306 -6.088 1.00 0.00 O ATOM 0 H GLU A 6 11.400 1.587 -6.306 1.00 0.00 H new ATOM 0 HA GLU A 6 12.608 0.412 -4.039 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.677 3.258 -5.114 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.702 2.675 -3.818 1.00 0.00 H new ATOM 0 HG2 GLU A 6 13.689 1.656 -6.693 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.917 2.668 -5.960 1.00 0.00 H new ATOM 99 N ALA A 7 11.681 1.527 -1.933 1.00 0.00 N ATOM 100 CA ALA A 7 10.975 1.966 -0.729 1.00 0.00 C ATOM 101 C ALA A 7 10.888 3.472 -0.622 1.00 0.00 C ATOM 102 O ALA A 7 11.870 4.160 -0.926 1.00 0.00 O ATOM 103 CB ALA A 7 11.634 1.340 0.508 1.00 0.00 C ATOM 0 H ALA A 7 12.515 0.970 -1.746 1.00 0.00 H new ATOM 0 HA ALA A 7 9.944 1.618 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.108 1.667 1.405 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.586 0.253 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.676 1.654 0.563 1.00 0.00 H new ATOM 109 N PRO A 8 9.719 4.004 -0.206 1.00 0.00 N ATOM 110 CA PRO A 8 9.564 5.414 -0.207 1.00 0.00 C ATOM 111 C PRO A 8 10.344 5.989 0.981 1.00 0.00 C ATOM 112 O PRO A 8 10.845 5.280 1.858 1.00 0.00 O ATOM 113 CB PRO A 8 8.061 5.690 -0.099 1.00 0.00 C ATOM 114 CG PRO A 8 7.669 4.595 0.858 1.00 0.00 C ATOM 115 CD PRO A 8 8.440 3.445 0.204 1.00 0.00 C ATOM 0 HA PRO A 8 9.952 5.883 -1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.846 6.684 0.293 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.551 5.608 -1.059 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.988 4.792 1.882 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.593 4.422 0.887 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.580 2.621 0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.895 3.047 -0.652 1.00 0.00 H new ATOM 123 N GLY A 9 10.398 7.307 1.039 1.00 0.00 N ATOM 124 CA GLY A 9 11.157 8.028 2.040 1.00 0.00 C ATOM 125 C GLY A 9 11.477 9.377 1.449 1.00 0.00 C ATOM 126 O GLY A 9 10.572 9.978 0.895 1.00 0.00 O ATOM 0 H GLY A 9 9.908 7.914 0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.582 8.135 2.960 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.070 7.490 2.295 1.00 0.00 H new ATOM 130 N GLU A 10 12.720 9.850 1.541 1.00 0.00 N ATOM 131 CA GLU A 10 13.147 11.156 1.002 1.00 0.00 C ATOM 132 C GLU A 10 12.192 12.333 1.320 1.00 0.00 C ATOM 133 O GLU A 10 12.076 13.273 0.536 1.00 0.00 O ATOM 134 CB GLU A 10 13.502 11.049 -0.499 1.00 0.00 C ATOM 135 CG GLU A 10 12.320 10.825 -1.472 1.00 0.00 C ATOM 136 CD GLU A 10 12.654 11.133 -2.944 1.00 0.00 C ATOM 137 OE1 GLU A 10 13.761 11.655 -3.220 1.00 0.00 O ATOM 138 OE2 GLU A 10 11.789 10.831 -3.798 1.00 0.00 O ATOM 0 H GLU A 10 13.474 9.336 1.997 1.00 0.00 H new ATOM 0 HA GLU A 10 14.058 11.417 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.018 11.963 -0.794 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.208 10.229 -0.625 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.990 9.789 -1.394 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.483 11.451 -1.161 1.00 0.00 H new ATOM 145 N ASP A 11 11.497 12.269 2.468 1.00 0.00 N ATOM 146 CA ASP A 11 10.392 13.159 2.848 1.00 0.00 C ATOM 147 C ASP A 11 9.179 13.094 1.868 1.00 0.00 C ATOM 148 O ASP A 11 8.616 14.115 1.459 1.00 0.00 O ATOM 149 CB ASP A 11 10.963 14.555 3.189 1.00 0.00 C ATOM 150 CG ASP A 11 11.746 14.529 4.517 1.00 0.00 C ATOM 151 OD1 ASP A 11 11.101 14.255 5.558 1.00 0.00 O ATOM 152 OD2 ASP A 11 12.978 14.760 4.492 1.00 0.00 O ATOM 0 H ASP A 11 11.699 11.569 3.182 1.00 0.00 H new ATOM 0 HA ASP A 11 9.918 12.808 3.765 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.618 14.889 2.384 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.149 15.277 3.258 1.00 0.00 H new ATOM 157 N ALA A 12 8.754 11.859 1.525 1.00 0.00 N ATOM 158 CA ALA A 12 7.558 11.474 0.754 1.00 0.00 C ATOM 159 C ALA A 12 6.261 11.703 1.553 1.00 0.00 C ATOM 160 O ALA A 12 6.179 11.419 2.750 1.00 0.00 O ATOM 161 CB ALA A 12 7.637 9.987 0.246 1.00 0.00 C ATOM 0 H ALA A 12 9.287 11.036 1.806 1.00 0.00 H new ATOM 0 HA ALA A 12 7.534 12.125 -0.120 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.735 9.746 -0.317 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.509 9.868 -0.397 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.722 9.315 1.100 1.00 0.00 H new ATOM 167 N SER A 13 5.211 12.164 0.865 1.00 0.00 N ATOM 168 CA SER A 13 3.855 12.308 1.405 1.00 0.00 C ATOM 169 C SER A 13 3.142 11.019 1.777 1.00 0.00 C ATOM 170 O SER A 13 3.328 9.986 1.145 1.00 0.00 O ATOM 171 CB SER A 13 2.981 13.090 0.408 1.00 0.00 C ATOM 172 OG SER A 13 3.191 12.598 -0.906 1.00 0.00 O ATOM 0 H SER A 13 5.283 12.455 -0.110 1.00 0.00 H new ATOM 0 HA SER A 13 3.992 12.843 2.345 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.930 12.993 0.678 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.225 14.151 0.452 1.00 0.00 H new ATOM 0 HG SER A 13 2.631 13.098 -1.536 1.00 0.00 H new ATOM 178 N PRO A 14 2.261 11.083 2.793 1.00 0.00 N ATOM 179 CA PRO A 14 1.805 9.908 3.486 1.00 0.00 C ATOM 180 C PRO A 14 0.842 9.069 2.651 1.00 0.00 C ATOM 181 O PRO A 14 0.785 7.845 2.756 1.00 0.00 O ATOM 182 CB PRO A 14 1.094 10.377 4.777 1.00 0.00 C ATOM 183 CG PRO A 14 0.859 11.855 4.504 1.00 0.00 C ATOM 184 CD PRO A 14 2.175 12.097 3.791 1.00 0.00 C ATOM 0 HA PRO A 14 2.665 9.274 3.702 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.159 9.841 4.943 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.713 10.221 5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.014 12.047 3.880 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.741 12.450 5.410 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.202 13.091 3.344 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.014 12.037 4.485 1.00 0.00 H new ATOM 192 N GLU A 15 0.083 9.750 1.795 1.00 0.00 N ATOM 193 CA GLU A 15 -0.807 9.120 0.835 1.00 0.00 C ATOM 194 C GLU A 15 -0.007 8.275 -0.188 1.00 0.00 C ATOM 195 O GLU A 15 -0.445 7.187 -0.562 1.00 0.00 O ATOM 196 CB GLU A 15 -1.674 10.233 0.205 1.00 0.00 C ATOM 197 CG GLU A 15 -3.068 9.736 -0.214 1.00 0.00 C ATOM 198 CD GLU A 15 -4.092 10.879 -0.428 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.495 11.547 0.557 1.00 0.00 O ATOM 200 OE2 GLU A 15 -4.522 11.070 -1.587 1.00 0.00 O ATOM 0 H GLU A 15 0.072 10.769 1.752 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.475 8.404 1.314 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.784 11.050 0.918 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.160 10.638 -0.667 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.978 9.162 -1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.448 9.057 0.549 1.00 0.00 H new ATOM 207 N GLU A 16 1.216 8.709 -0.550 1.00 0.00 N ATOM 208 CA GLU A 16 2.162 7.964 -1.405 1.00 0.00 C ATOM 209 C GLU A 16 2.585 6.653 -0.734 1.00 0.00 C ATOM 210 O GLU A 16 2.581 5.581 -1.346 1.00 0.00 O ATOM 211 CB GLU A 16 3.421 8.819 -1.684 1.00 0.00 C ATOM 212 CG GLU A 16 4.335 8.282 -2.796 1.00 0.00 C ATOM 213 CD GLU A 16 3.838 8.585 -4.219 1.00 0.00 C ATOM 214 OE1 GLU A 16 2.607 8.738 -4.393 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.696 8.651 -5.130 1.00 0.00 O ATOM 0 H GLU A 16 1.583 9.611 -0.248 1.00 0.00 H new ATOM 0 HA GLU A 16 1.658 7.738 -2.344 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.105 9.828 -1.949 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.000 8.897 -0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.330 8.709 -2.672 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.435 7.203 -2.680 1.00 0.00 H new ATOM 222 N LEU A 17 2.918 6.757 0.557 1.00 0.00 N ATOM 223 CA LEU A 17 3.283 5.672 1.451 1.00 0.00 C ATOM 224 C LEU A 17 2.250 4.522 1.370 1.00 0.00 C ATOM 225 O LEU A 17 2.625 3.375 1.118 1.00 0.00 O ATOM 226 CB LEU A 17 3.506 6.300 2.860 1.00 0.00 C ATOM 227 CG LEU A 17 4.970 6.500 3.280 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.721 5.200 3.579 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.693 7.353 2.235 1.00 0.00 C ATOM 0 H LEU A 17 2.939 7.662 1.027 1.00 0.00 H new ATOM 0 HA LEU A 17 4.215 5.183 1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.004 7.267 2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.019 5.666 3.601 1.00 0.00 H new ATOM 0 HG LEU A 17 4.958 7.029 4.233 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.746 5.430 3.868 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.225 4.672 4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.727 4.571 2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.731 7.493 2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.660 6.850 1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.204 8.324 2.156 1.00 0.00 H new ATOM 241 N SER A 18 0.951 4.830 1.484 1.00 0.00 N ATOM 242 CA SER A 18 -0.151 3.865 1.322 1.00 0.00 C ATOM 243 C SER A 18 -0.175 3.163 -0.048 1.00 0.00 C ATOM 244 O SER A 18 -0.267 1.932 -0.102 1.00 0.00 O ATOM 245 CB SER A 18 -1.489 4.566 1.573 1.00 0.00 C ATOM 246 OG SER A 18 -2.543 3.622 1.571 1.00 0.00 O ATOM 0 H SER A 18 0.628 5.774 1.695 1.00 0.00 H new ATOM 0 HA SER A 18 0.018 3.080 2.059 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.461 5.088 2.529 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.664 5.319 0.804 1.00 0.00 H new ATOM 0 HG SER A 18 -3.393 4.081 1.734 1.00 0.00 H new ATOM 252 N ARG A 19 -0.070 3.922 -1.153 1.00 0.00 N ATOM 253 CA ARG A 19 -0.029 3.366 -2.519 1.00 0.00 C ATOM 254 C ARG A 19 1.144 2.399 -2.716 1.00 0.00 C ATOM 255 O ARG A 19 0.979 1.307 -3.276 1.00 0.00 O ATOM 256 CB ARG A 19 0.060 4.495 -3.557 1.00 0.00 C ATOM 257 CG ARG A 19 -1.201 5.370 -3.616 1.00 0.00 C ATOM 258 CD ARG A 19 -1.297 6.093 -4.963 1.00 0.00 C ATOM 259 NE ARG A 19 -1.694 5.162 -6.039 1.00 0.00 N ATOM 260 CZ ARG A 19 -1.935 5.470 -7.304 1.00 0.00 C ATOM 261 NH1 ARG A 19 -1.783 6.696 -7.745 1.00 0.00 N ATOM 262 NH2 ARG A 19 -2.333 4.545 -8.148 1.00 0.00 N ATOM 0 H ARG A 19 -0.011 4.940 -1.125 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.954 2.807 -2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.919 5.124 -3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.238 4.061 -4.541 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.086 4.752 -3.466 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.181 6.100 -2.807 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.022 6.904 -4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.336 6.546 -5.206 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.793 4.180 -5.781 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.474 7.432 -7.110 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.974 6.913 -8.723 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.458 3.584 -7.830 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.517 4.788 -9.121 1.00 0.00 H new ATOM 276 N TYR A 20 2.324 2.794 -2.232 1.00 0.00 N ATOM 277 CA TYR A 20 3.502 1.935 -2.206 1.00 0.00 C ATOM 278 C TYR A 20 3.231 0.626 -1.442 1.00 0.00 C ATOM 279 O TYR A 20 3.480 -0.460 -1.967 1.00 0.00 O ATOM 280 CB TYR A 20 4.698 2.701 -1.630 1.00 0.00 C ATOM 281 CG TYR A 20 5.856 1.765 -1.358 1.00 0.00 C ATOM 282 CD1 TYR A 20 6.755 1.430 -2.389 1.00 0.00 C ATOM 283 CD2 TYR A 20 5.991 1.180 -0.083 1.00 0.00 C ATOM 284 CE1 TYR A 20 7.820 0.550 -2.128 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.044 0.285 0.174 1.00 0.00 C ATOM 286 CZ TYR A 20 7.975 -0.010 -0.843 1.00 0.00 C ATOM 287 OH TYR A 20 9.038 -0.815 -0.581 1.00 0.00 O ATOM 0 H TYR A 20 2.486 3.724 -1.846 1.00 0.00 H new ATOM 0 HA TYR A 20 3.746 1.649 -3.229 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.009 3.478 -2.329 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.405 3.201 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.627 1.848 -3.377 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.284 1.420 0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.520 0.303 -2.912 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.140 -0.175 1.147 1.00 0.00 H new ATOM 0 HH TYR A 20 8.998 -1.117 0.350 1.00 0.00 H new ATOM 297 N TYR A 21 2.705 0.725 -0.214 1.00 0.00 N ATOM 298 CA TYR A 21 2.443 -0.416 0.666 1.00 0.00 C ATOM 299 C TYR A 21 1.596 -1.510 0.005 1.00 0.00 C ATOM 300 O TYR A 21 2.015 -2.670 -0.032 1.00 0.00 O ATOM 301 CB TYR A 21 1.787 0.073 1.971 1.00 0.00 C ATOM 302 CG TYR A 21 2.752 0.451 3.072 1.00 0.00 C ATOM 303 CD1 TYR A 21 3.740 -0.459 3.493 1.00 0.00 C ATOM 304 CD2 TYR A 21 2.634 1.706 3.699 1.00 0.00 C ATOM 305 CE1 TYR A 21 4.638 -0.095 4.510 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.535 2.080 4.711 1.00 0.00 C ATOM 307 CZ TYR A 21 4.550 1.180 5.106 1.00 0.00 C ATOM 308 OH TYR A 21 5.478 1.532 6.033 1.00 0.00 O ATOM 0 H TYR A 21 2.445 1.620 0.202 1.00 0.00 H new ATOM 0 HA TYR A 21 3.405 -0.877 0.888 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.163 0.937 1.744 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.125 -0.710 2.342 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.807 -1.435 3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.848 2.384 3.401 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.396 -0.792 4.836 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.452 3.048 5.183 1.00 0.00 H new ATOM 0 HH TYR A 21 5.291 2.438 6.355 1.00 0.00 H new ATOM 318 N ALA A 22 0.432 -1.144 -0.548 1.00 0.00 N ATOM 319 CA ALA A 22 -0.415 -2.070 -1.300 1.00 0.00 C ATOM 320 C ALA A 22 0.358 -2.738 -2.451 1.00 0.00 C ATOM 321 O ALA A 22 0.316 -3.963 -2.598 1.00 0.00 O ATOM 322 CB ALA A 22 -1.645 -1.310 -1.807 1.00 0.00 C ATOM 0 H ALA A 22 0.054 -0.199 -0.485 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.739 -2.878 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.286 -1.989 -2.370 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.199 -0.908 -0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.326 -0.492 -2.453 1.00 0.00 H new ATOM 328 N SER A 23 1.114 -1.941 -3.218 1.00 0.00 N ATOM 329 CA SER A 23 1.934 -2.395 -4.349 1.00 0.00 C ATOM 330 C SER A 23 2.978 -3.442 -3.937 1.00 0.00 C ATOM 331 O SER A 23 3.177 -4.430 -4.649 1.00 0.00 O ATOM 332 CB SER A 23 2.653 -1.219 -5.025 1.00 0.00 C ATOM 333 OG SER A 23 1.791 -0.133 -5.314 1.00 0.00 O ATOM 0 H SER A 23 1.174 -0.934 -3.064 1.00 0.00 H new ATOM 0 HA SER A 23 1.240 -2.857 -5.052 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.459 -0.873 -4.378 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.114 -1.566 -5.950 1.00 0.00 H new ATOM 0 HG SER A 23 1.795 0.496 -4.563 1.00 0.00 H new ATOM 339 N LEU A 24 3.621 -3.245 -2.777 1.00 0.00 N ATOM 340 CA LEU A 24 4.601 -4.166 -2.201 1.00 0.00 C ATOM 341 C LEU A 24 4.002 -5.569 -2.053 1.00 0.00 C ATOM 342 O LEU A 24 4.503 -6.526 -2.651 1.00 0.00 O ATOM 343 CB LEU A 24 5.102 -3.606 -0.849 1.00 0.00 C ATOM 344 CG LEU A 24 6.505 -4.068 -0.414 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.659 -5.587 -0.286 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.577 -3.538 -1.367 1.00 0.00 C ATOM 0 H LEU A 24 3.467 -2.417 -2.201 1.00 0.00 H new ATOM 0 HA LEU A 24 5.456 -4.254 -2.871 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.099 -2.517 -0.904 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.390 -3.888 -0.073 1.00 0.00 H new ATOM 0 HG LEU A 24 6.638 -3.650 0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.677 -5.825 0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.956 -5.963 0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.454 -6.056 -1.248 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.558 -3.879 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.384 -3.908 -2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.554 -2.448 -1.371 1.00 0.00 H new ATOM 358 N ARG A 25 2.914 -5.681 -1.275 1.00 0.00 N ATOM 359 CA ARG A 25 2.231 -6.955 -1.038 1.00 0.00 C ATOM 360 C ARG A 25 1.638 -7.524 -2.331 1.00 0.00 C ATOM 361 O ARG A 25 1.739 -8.729 -2.541 1.00 0.00 O ATOM 362 CB ARG A 25 1.159 -6.808 0.056 1.00 0.00 C ATOM 363 CG ARG A 25 0.753 -8.167 0.660 1.00 0.00 C ATOM 364 CD ARG A 25 1.622 -8.585 1.862 1.00 0.00 C ATOM 365 NE ARG A 25 1.246 -7.875 3.106 1.00 0.00 N ATOM 366 CZ ARG A 25 0.171 -8.093 3.865 1.00 0.00 C ATOM 367 NH1 ARG A 25 -0.669 -9.071 3.612 1.00 0.00 N ATOM 368 NH2 ARG A 25 -0.085 -7.316 4.893 1.00 0.00 N ATOM 0 H ARG A 25 2.486 -4.890 -0.795 1.00 0.00 H new ATOM 0 HA ARG A 25 2.974 -7.669 -0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.536 -6.159 0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.279 -6.321 -0.364 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.290 -8.120 0.974 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.820 -8.934 -0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.528 -9.660 2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.670 -8.386 1.636 1.00 0.00 H new ATOM 0 HE ARG A 25 1.879 -7.138 3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.508 -9.689 2.817 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.482 -9.212 4.211 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.540 -6.541 5.115 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.909 -7.488 5.470 1.00 0.00 H new ATOM 382 N HIS A 26 1.079 -6.679 -3.206 1.00 0.00 N ATOM 383 CA HIS A 26 0.573 -7.078 -4.525 1.00 0.00 C ATOM 384 C HIS A 26 1.616 -7.864 -5.326 1.00 0.00 C ATOM 385 O HIS A 26 1.367 -9.014 -5.693 1.00 0.00 O ATOM 386 CB HIS A 26 0.097 -5.843 -5.308 1.00 0.00 C ATOM 387 CG HIS A 26 -1.322 -5.429 -5.016 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.994 -5.587 -3.825 1.00 0.00 N ATOM 389 CD2 HIS A 26 -2.188 -4.852 -5.907 1.00 0.00 C ATOM 390 CE1 HIS A 26 -3.250 -5.145 -4.005 1.00 0.00 C ATOM 391 NE2 HIS A 26 -3.412 -4.685 -5.254 1.00 0.00 N ATOM 0 H HIS A 26 0.964 -5.684 -3.015 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.275 -7.744 -4.367 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.760 -5.008 -5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.191 -6.046 -6.375 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.965 -4.577 -6.927 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.021 -5.158 -3.249 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.264 -4.289 -5.651 1.00 0.00 H new ATOM 399 N TYR A 27 2.793 -7.269 -5.569 1.00 0.00 N ATOM 400 CA TYR A 27 3.875 -7.972 -6.257 1.00 0.00 C ATOM 401 C TYR A 27 4.370 -9.176 -5.452 1.00 0.00 C ATOM 402 O TYR A 27 4.507 -10.255 -6.018 1.00 0.00 O ATOM 403 CB TYR A 27 5.030 -7.020 -6.565 1.00 0.00 C ATOM 404 CG TYR A 27 6.220 -7.713 -7.209 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.189 -8.338 -6.399 1.00 0.00 C ATOM 406 CD2 TYR A 27 6.334 -7.782 -8.611 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.287 -8.995 -6.984 1.00 0.00 C ATOM 408 CE2 TYR A 27 7.426 -8.447 -9.201 1.00 0.00 C ATOM 409 CZ TYR A 27 8.408 -9.051 -8.388 1.00 0.00 C ATOM 410 OH TYR A 27 9.463 -9.693 -8.960 1.00 0.00 O ATOM 0 H TYR A 27 3.015 -6.310 -5.300 1.00 0.00 H new ATOM 0 HA TYR A 27 3.473 -8.347 -7.198 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.675 -6.230 -7.227 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.353 -6.540 -5.641 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.088 -8.313 -5.324 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.582 -7.323 -9.236 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.037 -9.456 -6.358 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.512 -8.495 -10.277 1.00 0.00 H new ATOM 0 HH TYR A 27 9.390 -9.637 -9.936 1.00 0.00 H new ATOM 420 N LEU A 28 4.631 -9.018 -4.145 1.00 0.00 N ATOM 421 CA LEU A 28 5.087 -10.118 -3.292 1.00 0.00 C ATOM 422 C LEU A 28 4.180 -11.347 -3.461 1.00 0.00 C ATOM 423 O LEU A 28 4.684 -12.443 -3.698 1.00 0.00 O ATOM 424 CB LEU A 28 5.142 -9.641 -1.829 1.00 0.00 C ATOM 425 CG LEU A 28 5.546 -10.751 -0.831 1.00 0.00 C ATOM 426 CD1 LEU A 28 7.069 -10.895 -0.729 1.00 0.00 C ATOM 427 CD2 LEU A 28 4.929 -10.516 0.552 1.00 0.00 C ATOM 0 H LEU A 28 4.532 -8.129 -3.656 1.00 0.00 H new ATOM 0 HA LEU A 28 6.091 -10.421 -3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.852 -8.817 -1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.165 -9.248 -1.547 1.00 0.00 H new ATOM 0 HG LEU A 28 5.149 -11.688 -1.221 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.313 -11.685 -0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.477 -11.149 -1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.501 -9.954 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.234 -11.315 1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.271 -9.559 0.945 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.842 -10.507 0.469 1.00 0.00 H new ATOM 439 N ASN A 29 2.856 -11.165 -3.385 1.00 0.00 N ATOM 440 CA ASN A 29 1.889 -12.247 -3.513 1.00 0.00 C ATOM 441 C ASN A 29 2.069 -13.022 -4.830 1.00 0.00 C ATOM 442 O ASN A 29 2.127 -14.253 -4.798 1.00 0.00 O ATOM 443 CB ASN A 29 0.467 -11.690 -3.346 1.00 0.00 C ATOM 444 CG ASN A 29 -0.512 -12.778 -2.942 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.371 -13.186 -3.710 1.00 0.00 O ATOM 446 ND2 ASN A 29 -0.394 -13.270 -1.721 1.00 0.00 N ATOM 0 H ASN A 29 2.428 -10.252 -3.231 1.00 0.00 H new ATOM 0 HA ASN A 29 2.064 -12.972 -2.718 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.470 -10.903 -2.592 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.141 -11.235 -4.281 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.027 -14.004 -1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.330 -12.915 -1.096 1.00 0.00 H new ATOM 453 N LEU A 30 2.270 -12.312 -5.950 1.00 0.00 N ATOM 454 CA LEU A 30 2.576 -12.868 -7.274 1.00 0.00 C ATOM 455 C LEU A 30 3.831 -13.754 -7.292 1.00 0.00 C ATOM 456 O LEU A 30 3.863 -14.727 -8.043 1.00 0.00 O ATOM 457 CB LEU A 30 2.712 -11.709 -8.290 1.00 0.00 C ATOM 458 CG LEU A 30 1.432 -11.481 -9.111 1.00 0.00 C ATOM 459 CD1 LEU A 30 1.366 -10.053 -9.677 1.00 0.00 C ATOM 460 CD2 LEU A 30 1.350 -12.493 -10.262 1.00 0.00 C ATOM 0 H LEU A 30 2.222 -11.293 -5.957 1.00 0.00 H new ATOM 0 HA LEU A 30 1.749 -13.522 -7.551 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.964 -10.792 -7.757 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.539 -11.921 -8.967 1.00 0.00 H new ATOM 0 HG LEU A 30 0.585 -11.620 -8.439 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.447 -9.931 -10.251 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.379 -9.335 -8.857 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.225 -9.879 -10.325 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.439 -12.320 -10.835 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.216 -12.374 -10.913 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.337 -13.505 -9.857 1.00 0.00 H new ATOM 472 N VAL A 31 4.830 -13.466 -6.447 1.00 0.00 N ATOM 473 CA VAL A 31 6.072 -14.255 -6.323 1.00 0.00 C ATOM 474 C VAL A 31 5.939 -15.397 -5.301 1.00 0.00 C ATOM 475 O VAL A 31 6.900 -16.117 -5.044 1.00 0.00 O ATOM 476 CB VAL A 31 7.296 -13.353 -6.012 1.00 0.00 C ATOM 477 CG1 VAL A 31 8.632 -14.060 -6.314 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.256 -12.060 -6.836 1.00 0.00 C ATOM 0 H VAL A 31 4.801 -12.664 -5.817 1.00 0.00 H new ATOM 0 HA VAL A 31 6.245 -14.719 -7.294 1.00 0.00 H new ATOM 0 HB VAL A 31 7.237 -13.128 -4.947 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.459 -13.390 -6.081 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.712 -14.961 -5.706 1.00 0.00 H new ATOM 0 HG13 VAL A 31 8.670 -14.330 -7.369 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.126 -11.449 -6.596 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.266 -12.305 -7.898 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.347 -11.506 -6.600 1.00 0.00 H new ATOM 488 N THR A 32 4.748 -15.595 -4.725 1.00 0.00 N ATOM 489 CA THR A 32 4.499 -16.616 -3.697 1.00 0.00 C ATOM 490 C THR A 32 3.386 -17.578 -4.092 1.00 0.00 C ATOM 491 O THR A 32 3.552 -18.780 -3.906 1.00 0.00 O ATOM 492 CB THR A 32 4.205 -15.995 -2.321 1.00 0.00 C ATOM 493 OG1 THR A 32 2.965 -15.323 -2.335 1.00 0.00 O ATOM 494 CG2 THR A 32 5.296 -15.042 -1.821 1.00 0.00 C ATOM 0 H THR A 32 3.921 -15.047 -4.961 1.00 0.00 H new ATOM 0 HA THR A 32 5.423 -17.189 -3.619 1.00 0.00 H new ATOM 0 HB THR A 32 4.176 -16.832 -1.624 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.788 -14.981 -3.236 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.014 -14.646 -0.845 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.239 -15.582 -1.735 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.412 -14.219 -2.527 1.00 0.00 H new ATOM 502 N ARG A 33 2.261 -17.062 -4.624 1.00 0.00 N ATOM 503 CA ARG A 33 1.049 -17.819 -4.980 1.00 0.00 C ATOM 504 C ARG A 33 0.552 -18.727 -3.841 1.00 0.00 C ATOM 505 O ARG A 33 -0.074 -19.757 -4.081 1.00 0.00 O ATOM 506 CB ARG A 33 1.308 -18.579 -6.294 1.00 0.00 C ATOM 507 CG ARG A 33 1.602 -17.662 -7.494 1.00 0.00 C ATOM 508 CD ARG A 33 0.316 -17.056 -8.074 1.00 0.00 C ATOM 509 NE ARG A 33 0.531 -16.508 -9.425 1.00 0.00 N ATOM 510 CZ ARG A 33 0.691 -17.202 -10.549 1.00 0.00 C ATOM 511 NH1 ARG A 33 0.688 -18.516 -10.564 1.00 0.00 N ATOM 512 NH2 ARG A 33 0.864 -16.583 -11.695 1.00 0.00 N ATOM 0 H ARG A 33 2.170 -16.066 -4.825 1.00 0.00 H new ATOM 0 HA ARG A 33 0.228 -17.119 -5.138 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.150 -19.256 -6.151 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.439 -19.195 -6.524 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.274 -16.862 -7.184 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.118 -18.230 -8.268 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.461 -17.819 -8.111 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.044 -16.266 -7.414 1.00 0.00 H new ATOM 0 HE ARG A 33 0.560 -15.492 -9.507 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.560 -19.036 -9.696 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.813 -19.016 -11.444 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.876 -15.564 -11.727 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.986 -17.122 -12.552 1.00 0.00 H new ATOM 526 N GLN A 34 0.844 -18.343 -2.592 1.00 0.00 N ATOM 527 CA GLN A 34 0.418 -19.068 -1.401 1.00 0.00 C ATOM 528 C GLN A 34 -1.107 -19.022 -1.208 1.00 0.00 C ATOM 529 O GLN A 34 -1.824 -18.227 -1.812 1.00 0.00 O ATOM 530 CB GLN A 34 1.142 -18.521 -0.155 1.00 0.00 C ATOM 531 CG GLN A 34 2.536 -19.143 0.032 1.00 0.00 C ATOM 532 CD GLN A 34 3.018 -19.028 1.478 1.00 0.00 C ATOM 533 OE1 GLN A 34 2.334 -19.407 2.414 1.00 0.00 O ATOM 534 NE2 GLN A 34 4.218 -18.540 1.721 1.00 0.00 N ATOM 0 H GLN A 34 1.391 -17.508 -2.384 1.00 0.00 H new ATOM 0 HA GLN A 34 0.691 -20.114 -1.540 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.238 -17.439 -0.240 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.537 -18.719 0.730 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.508 -20.193 -0.260 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.247 -18.647 -0.629 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.803 -18.218 0.950 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.561 -18.484 2.680 1.00 0.00 H new ATOM 543 N ARG A 35 -1.580 -19.865 -0.284 1.00 0.00 N ATOM 544 CA ARG A 35 -2.990 -20.049 0.085 1.00 0.00 C ATOM 545 C ARG A 35 -3.318 -19.532 1.493 1.00 0.00 C ATOM 546 O ARG A 35 -4.316 -19.926 2.087 1.00 0.00 O ATOM 547 CB ARG A 35 -3.370 -21.519 -0.150 1.00 0.00 C ATOM 548 CG ARG A 35 -2.655 -22.511 0.786 1.00 0.00 C ATOM 549 CD ARG A 35 -2.711 -23.916 0.178 1.00 0.00 C ATOM 550 NE ARG A 35 -2.360 -24.965 1.154 1.00 0.00 N ATOM 551 CZ ARG A 35 -2.150 -26.248 0.878 1.00 0.00 C ATOM 552 NH1 ARG A 35 -2.160 -26.679 -0.366 1.00 0.00 N ATOM 553 NH2 ARG A 35 -1.916 -27.115 1.839 1.00 0.00 N ATOM 0 H ARG A 35 -0.959 -20.469 0.255 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.615 -19.429 -0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.447 -21.629 -0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.141 -21.781 -1.183 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.618 -22.207 0.932 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.129 -22.508 1.767 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.713 -24.103 -0.207 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.028 -23.969 -0.670 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.270 -24.680 2.129 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.330 -26.026 -1.131 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.997 -27.666 -0.565 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.894 -26.806 2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.757 -28.097 1.613 1.00 0.00 H new ATOM 567 N TYR A 36 -2.469 -18.644 2.019 1.00 0.00 N ATOM 568 CA TYR A 36 -2.580 -18.051 3.354 1.00 0.00 C ATOM 569 C TYR A 36 -2.810 -16.528 3.303 1.00 0.00 C ATOM 570 O TYR A 36 -2.495 -15.789 4.221 1.00 0.00 O ATOM 571 CB TYR A 36 -1.363 -18.466 4.198 1.00 0.00 C ATOM 572 CG TYR A 36 -1.657 -18.499 5.685 1.00 0.00 C ATOM 573 CD1 TYR A 36 -2.544 -19.471 6.191 1.00 0.00 C ATOM 574 CD2 TYR A 36 -1.062 -17.566 6.556 1.00 0.00 C ATOM 575 CE1 TYR A 36 -2.837 -19.513 7.567 1.00 0.00 C ATOM 576 CE2 TYR A 36 -1.339 -17.614 7.936 1.00 0.00 C ATOM 577 CZ TYR A 36 -2.224 -18.593 8.443 1.00 0.00 C ATOM 578 OH TYR A 36 -2.473 -18.667 9.777 1.00 0.00 O ATOM 0 H TYR A 36 -1.655 -18.306 1.506 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.472 -18.441 3.845 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.025 -19.452 3.878 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.544 -17.772 4.010 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.000 -20.185 5.521 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.393 -16.813 6.166 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.529 -20.248 7.951 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.876 -16.904 8.606 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.974 -17.964 10.242 1.00 0.00 H new HETATM 588 N NH2 A 37 -3.354 -15.996 2.220 1.00 0.00 N TER 591 NH2 A 37