USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=9 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+ 180:sc= 0 (180deg=0) 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 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= -0.218 X(o=-0.22,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.000641 X(o=-0.00064,f=-0.43) USER MOD Single : A 32 THR OG1 : rot -76:sc= 0.893 USER MOD Single : A 34 GLN : amide:sc= -0.0335 K(o=-0.033,f=-0.96) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.096 15.102 -15.644 1.00 0.00 N ATOM 2 CA TYR A 1 -6.794 14.426 -15.798 1.00 0.00 C ATOM 3 C TYR A 1 -5.858 14.874 -14.677 1.00 0.00 C ATOM 4 O TYR A 1 -5.204 15.902 -14.819 1.00 0.00 O ATOM 5 CB TYR A 1 -6.199 14.683 -17.192 1.00 0.00 C ATOM 6 CG TYR A 1 -6.641 13.679 -18.239 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.039 12.407 -18.265 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.617 14.018 -19.204 1.00 0.00 C ATOM 9 CE1 TYR A 1 -6.403 11.468 -19.247 1.00 0.00 C ATOM 10 CE2 TYR A 1 -7.973 13.083 -20.199 1.00 0.00 C ATOM 11 CZ TYR A 1 -7.364 11.803 -20.222 1.00 0.00 C ATOM 12 OH TYR A 1 -7.689 10.896 -21.181 1.00 0.00 O ATOM 0 H1 TYR A 1 -8.736 14.800 -16.406 1.00 0.00 H new ATOM 0 H2 TYR A 1 -8.510 14.852 -14.723 1.00 0.00 H new ATOM 0 H3 TYR A 1 -7.961 16.132 -15.694 1.00 0.00 H new ATOM 0 HA TYR A 1 -6.931 13.348 -15.718 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.482 15.684 -17.519 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.111 14.666 -17.122 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.293 12.151 -17.527 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -8.089 14.989 -19.180 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -5.946 10.490 -19.254 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.710 13.343 -20.944 1.00 0.00 H new ATOM 0 HH TYR A 1 -8.367 11.278 -21.777 1.00 0.00 H new ATOM 24 N PRO A 2 -5.845 14.160 -13.537 1.00 0.00 N ATOM 25 CA PRO A 2 -4.888 14.427 -12.475 1.00 0.00 C ATOM 26 C PRO A 2 -3.493 13.929 -12.858 1.00 0.00 C ATOM 27 O PRO A 2 -3.302 13.165 -13.808 1.00 0.00 O ATOM 28 CB PRO A 2 -5.430 13.711 -11.235 1.00 0.00 C ATOM 29 CG PRO A 2 -6.316 12.589 -11.780 1.00 0.00 C ATOM 30 CD PRO A 2 -6.618 12.960 -13.232 1.00 0.00 C ATOM 0 HA PRO A 2 -4.778 15.495 -12.288 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.620 13.313 -10.624 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -6.000 14.392 -10.604 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.808 11.627 -11.721 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.235 12.501 -11.200 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.345 12.145 -13.903 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.684 13.143 -13.369 1.00 0.00 H new ATOM 38 N ALA A 3 -2.519 14.341 -12.055 1.00 0.00 N ATOM 39 CA ALA A 3 -1.124 13.961 -12.141 1.00 0.00 C ATOM 40 C ALA A 3 -0.601 13.860 -10.698 1.00 0.00 C ATOM 41 O ALA A 3 -1.013 14.641 -9.834 1.00 0.00 O ATOM 42 CB ALA A 3 -0.416 15.005 -13.024 1.00 0.00 C ATOM 0 H ALA A 3 -2.697 14.985 -11.285 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.943 12.994 -12.610 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.640 14.751 -13.112 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.871 15.013 -14.014 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.515 15.992 -12.572 1.00 0.00 H new ATOM 48 N LYS A 4 0.230 12.850 -10.422 1.00 0.00 N ATOM 49 CA LYS A 4 0.997 12.730 -9.174 1.00 0.00 C ATOM 50 C LYS A 4 1.868 13.964 -8.886 1.00 0.00 C ATOM 51 O LYS A 4 1.825 14.435 -7.751 1.00 0.00 O ATOM 52 CB LYS A 4 1.888 11.472 -9.184 1.00 0.00 C ATOM 53 CG LYS A 4 1.363 10.348 -8.280 1.00 0.00 C ATOM 54 CD LYS A 4 2.496 9.461 -7.730 1.00 0.00 C ATOM 55 CE LYS A 4 2.499 9.478 -6.194 1.00 0.00 C ATOM 56 NZ LYS A 4 3.158 10.691 -5.646 1.00 0.00 N ATOM 0 H LYS A 4 0.393 12.079 -11.069 1.00 0.00 H new ATOM 0 HA LYS A 4 0.256 12.649 -8.379 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.968 11.100 -10.205 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.894 11.745 -8.865 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.809 10.783 -7.448 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.662 9.731 -8.842 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.371 8.439 -8.087 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.457 9.815 -8.105 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.473 9.429 -5.830 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.011 8.590 -5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.136 10.658 -4.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.145 10.726 -5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.655 11.539 -5.977 1.00 0.00 H new ATOM 70 N PRO A 5 2.703 14.432 -9.839 1.00 0.00 N ATOM 71 CA PRO A 5 3.428 15.685 -9.698 1.00 0.00 C ATOM 72 C PRO A 5 2.497 16.882 -9.927 1.00 0.00 C ATOM 73 O PRO A 5 1.387 16.727 -10.441 1.00 0.00 O ATOM 74 CB PRO A 5 4.555 15.614 -10.733 1.00 0.00 C ATOM 75 CG PRO A 5 4.038 14.684 -11.828 1.00 0.00 C ATOM 76 CD PRO A 5 2.964 13.842 -11.150 1.00 0.00 C ATOM 0 HA PRO A 5 3.830 15.824 -8.695 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.785 16.602 -11.132 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.473 15.228 -10.290 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.628 15.249 -12.665 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.837 14.059 -12.226 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.054 13.825 -11.750 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.296 12.809 -11.046 1.00 0.00 H new ATOM 84 N GLU A 6 2.983 18.077 -9.564 1.00 0.00 N ATOM 85 CA GLU A 6 2.224 19.331 -9.530 1.00 0.00 C ATOM 86 C GLU A 6 1.019 19.262 -8.565 1.00 0.00 C ATOM 87 O GLU A 6 0.790 18.254 -7.909 1.00 0.00 O ATOM 88 CB GLU A 6 1.859 19.772 -10.965 1.00 0.00 C ATOM 89 CG GLU A 6 3.071 20.199 -11.813 1.00 0.00 C ATOM 90 CD GLU A 6 4.036 19.057 -12.183 1.00 0.00 C ATOM 91 OE1 GLU A 6 3.662 18.212 -13.027 1.00 0.00 O ATOM 92 OE2 GLU A 6 5.157 19.055 -11.632 1.00 0.00 O ATOM 0 H GLU A 6 3.954 18.199 -9.275 1.00 0.00 H new ATOM 0 HA GLU A 6 2.858 20.113 -9.113 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.347 18.951 -11.468 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.155 20.602 -10.912 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.709 20.662 -12.731 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.626 20.963 -11.269 1.00 0.00 H new ATOM 99 N ALA A 7 0.263 20.366 -8.432 1.00 0.00 N ATOM 100 CA ALA A 7 -0.893 20.478 -7.529 1.00 0.00 C ATOM 101 C ALA A 7 -0.529 20.128 -6.057 1.00 0.00 C ATOM 102 O ALA A 7 -0.888 19.063 -5.556 1.00 0.00 O ATOM 103 CB ALA A 7 -2.071 19.675 -8.119 1.00 0.00 C ATOM 0 H ALA A 7 0.443 21.220 -8.959 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.217 21.517 -7.465 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.933 19.752 -7.456 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.330 20.076 -9.099 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.784 18.628 -8.220 1.00 0.00 H new ATOM 109 N PRO A 8 0.179 21.038 -5.348 1.00 0.00 N ATOM 110 CA PRO A 8 0.555 20.829 -3.953 1.00 0.00 C ATOM 111 C PRO A 8 -0.660 20.871 -3.010 1.00 0.00 C ATOM 112 O PRO A 8 -1.781 21.183 -3.414 1.00 0.00 O ATOM 113 CB PRO A 8 1.592 21.912 -3.633 1.00 0.00 C ATOM 114 CG PRO A 8 1.341 23.026 -4.652 1.00 0.00 C ATOM 115 CD PRO A 8 0.545 22.377 -5.786 1.00 0.00 C ATOM 0 HA PRO A 8 0.975 19.835 -3.801 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.476 22.279 -2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.606 21.522 -3.718 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.784 23.849 -4.204 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.280 23.440 -5.019 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.345 22.963 -6.015 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.141 22.333 -6.698 1.00 0.00 H new ATOM 123 N GLY A 9 -0.423 20.557 -1.729 1.00 0.00 N ATOM 124 CA GLY A 9 -1.479 20.538 -0.718 1.00 0.00 C ATOM 125 C GLY A 9 -0.924 20.378 0.689 1.00 0.00 C ATOM 126 O GLY A 9 -0.908 19.271 1.237 1.00 0.00 O ATOM 0 H GLY A 9 0.500 20.311 -1.370 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.053 21.463 -0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.168 19.721 -0.930 1.00 0.00 H new ATOM 130 N GLU A 10 -0.483 21.480 1.296 1.00 0.00 N ATOM 131 CA GLU A 10 0.057 21.535 2.663 1.00 0.00 C ATOM 132 C GLU A 10 -1.015 21.413 3.772 1.00 0.00 C ATOM 133 O GLU A 10 -0.867 21.946 4.871 1.00 0.00 O ATOM 134 CB GLU A 10 0.976 22.758 2.791 1.00 0.00 C ATOM 135 CG GLU A 10 0.326 24.150 2.653 1.00 0.00 C ATOM 136 CD GLU A 10 1.443 25.118 2.222 1.00 0.00 C ATOM 137 OE1 GLU A 10 2.351 25.357 3.054 1.00 0.00 O ATOM 138 OE2 GLU A 10 1.514 25.460 1.014 1.00 0.00 O ATOM 0 H GLU A 10 -0.490 22.391 0.838 1.00 0.00 H new ATOM 0 HA GLU A 10 0.661 20.644 2.832 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.467 22.710 3.763 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.756 22.674 2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.476 24.131 1.915 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.117 24.466 3.598 1.00 0.00 H new ATOM 145 N ASP A 11 -2.083 20.659 3.495 1.00 0.00 N ATOM 146 CA ASP A 11 -3.217 20.417 4.387 1.00 0.00 C ATOM 147 C ASP A 11 -2.888 19.261 5.357 1.00 0.00 C ATOM 148 O ASP A 11 -3.301 18.115 5.180 1.00 0.00 O ATOM 149 CB ASP A 11 -4.499 20.171 3.561 1.00 0.00 C ATOM 150 CG ASP A 11 -5.369 21.430 3.443 1.00 0.00 C ATOM 151 OD1 ASP A 11 -4.884 22.432 2.872 1.00 0.00 O ATOM 152 OD2 ASP A 11 -6.514 21.373 3.936 1.00 0.00 O ATOM 0 H ASP A 11 -2.183 20.179 2.601 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.405 21.298 5.000 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.225 19.827 2.564 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.080 19.374 4.025 1.00 0.00 H new ATOM 157 N ALA A 12 -2.139 19.570 6.419 1.00 0.00 N ATOM 158 CA ALA A 12 -1.833 18.614 7.490 1.00 0.00 C ATOM 159 C ALA A 12 -3.013 18.482 8.480 1.00 0.00 C ATOM 160 O ALA A 12 -2.857 18.697 9.684 1.00 0.00 O ATOM 161 CB ALA A 12 -0.513 19.014 8.158 1.00 0.00 C ATOM 0 H ALA A 12 -1.726 20.492 6.562 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.700 17.616 7.072 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.280 18.308 8.955 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.287 19.003 7.418 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.606 20.016 8.577 1.00 0.00 H new ATOM 167 N SER A 13 -4.182 18.079 7.968 1.00 0.00 N ATOM 168 CA SER A 13 -5.414 17.896 8.750 1.00 0.00 C ATOM 169 C SER A 13 -5.986 16.486 8.526 1.00 0.00 C ATOM 170 O SER A 13 -6.837 16.291 7.655 1.00 0.00 O ATOM 171 CB SER A 13 -6.420 19.017 8.453 1.00 0.00 C ATOM 172 OG SER A 13 -7.164 19.312 9.622 1.00 0.00 O ATOM 0 H SER A 13 -4.302 17.866 6.978 1.00 0.00 H new ATOM 0 HA SER A 13 -5.183 17.972 9.813 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.895 19.908 8.110 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.091 18.713 7.650 1.00 0.00 H new ATOM 0 HG SER A 13 -7.804 20.029 9.430 1.00 0.00 H new ATOM 178 N PRO A 14 -5.511 15.460 9.278 1.00 0.00 N ATOM 179 CA PRO A 14 -5.975 14.073 9.175 1.00 0.00 C ATOM 180 C PRO A 14 -7.377 13.877 9.791 1.00 0.00 C ATOM 181 O PRO A 14 -7.595 12.997 10.623 1.00 0.00 O ATOM 182 CB PRO A 14 -4.872 13.220 9.821 1.00 0.00 C ATOM 183 CG PRO A 14 -4.149 14.166 10.780 1.00 0.00 C ATOM 184 CD PRO A 14 -4.468 15.579 10.287 1.00 0.00 C ATOM 0 HA PRO A 14 -6.122 13.766 8.140 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.294 12.366 10.352 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.190 12.823 9.070 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.492 14.022 11.805 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.075 13.983 10.775 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.802 16.208 11.112 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.579 16.049 9.867 1.00 0.00 H new ATOM 192 N GLU A 15 -8.346 14.673 9.330 1.00 0.00 N ATOM 193 CA GLU A 15 -9.736 14.677 9.799 1.00 0.00 C ATOM 194 C GLU A 15 -10.734 14.558 8.632 1.00 0.00 C ATOM 195 O GLU A 15 -11.943 14.680 8.822 1.00 0.00 O ATOM 196 CB GLU A 15 -9.998 15.918 10.683 1.00 0.00 C ATOM 197 CG GLU A 15 -9.023 15.989 11.877 1.00 0.00 C ATOM 198 CD GLU A 15 -9.588 16.832 13.029 1.00 0.00 C ATOM 199 OE1 GLU A 15 -9.652 18.077 12.855 1.00 0.00 O ATOM 200 OE2 GLU A 15 -9.959 16.242 14.067 1.00 0.00 O ATOM 0 H GLU A 15 -8.179 15.358 8.593 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.895 13.793 10.417 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.900 16.821 10.080 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -11.023 15.891 11.052 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.813 14.981 12.234 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.075 16.414 11.547 1.00 0.00 H new ATOM 207 N GLU A 16 -10.231 14.286 7.422 1.00 0.00 N ATOM 208 CA GLU A 16 -11.030 14.168 6.196 1.00 0.00 C ATOM 209 C GLU A 16 -10.356 13.273 5.148 1.00 0.00 C ATOM 210 O GLU A 16 -11.034 12.461 4.528 1.00 0.00 O ATOM 211 CB GLU A 16 -11.319 15.563 5.624 1.00 0.00 C ATOM 212 CG GLU A 16 -12.795 15.722 5.233 1.00 0.00 C ATOM 213 CD GLU A 16 -13.177 17.203 5.055 1.00 0.00 C ATOM 214 OE1 GLU A 16 -13.335 17.894 6.086 1.00 0.00 O ATOM 215 OE2 GLU A 16 -13.310 17.633 3.884 1.00 0.00 O ATOM 0 H GLU A 16 -9.234 14.138 7.264 1.00 0.00 H new ATOM 0 HA GLU A 16 -11.973 13.687 6.458 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.054 16.321 6.362 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.691 15.735 4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.987 15.182 4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.426 15.272 6.000 1.00 0.00 H new ATOM 222 N LEU A 17 -9.025 13.348 4.979 1.00 0.00 N ATOM 223 CA LEU A 17 -8.272 12.454 4.105 1.00 0.00 C ATOM 224 C LEU A 17 -8.383 11.006 4.598 1.00 0.00 C ATOM 225 O LEU A 17 -8.913 10.144 3.898 1.00 0.00 O ATOM 226 CB LEU A 17 -6.826 12.982 3.975 1.00 0.00 C ATOM 227 CG LEU A 17 -5.720 11.934 3.791 1.00 0.00 C ATOM 228 CD1 LEU A 17 -6.022 10.873 2.713 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.371 12.618 3.542 1.00 0.00 C ATOM 0 H LEU A 17 -8.443 14.039 5.453 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.690 12.442 3.099 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.789 13.667 3.128 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.596 13.565 4.867 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.674 11.377 4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.189 10.173 2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.931 10.333 2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.160 11.363 1.749 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.597 11.861 3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.434 13.229 2.642 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.121 13.251 4.394 1.00 0.00 H new ATOM 241 N SER A 18 -7.897 10.726 5.815 1.00 0.00 N ATOM 242 CA SER A 18 -7.904 9.371 6.366 1.00 0.00 C ATOM 243 C SER A 18 -9.315 8.792 6.486 1.00 0.00 C ATOM 244 O SER A 18 -9.488 7.581 6.526 1.00 0.00 O ATOM 245 CB SER A 18 -7.214 9.333 7.737 1.00 0.00 C ATOM 246 OG SER A 18 -6.274 8.286 7.757 1.00 0.00 O ATOM 0 H SER A 18 -7.493 11.426 6.437 1.00 0.00 H new ATOM 0 HA SER A 18 -7.349 8.751 5.661 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.720 10.284 7.934 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.953 9.188 8.525 1.00 0.00 H new ATOM 0 HG SER A 18 -5.831 8.261 8.631 1.00 0.00 H new ATOM 252 N ARG A 19 -10.335 9.663 6.467 1.00 0.00 N ATOM 253 CA ARG A 19 -11.758 9.326 6.430 1.00 0.00 C ATOM 254 C ARG A 19 -12.119 8.479 5.210 1.00 0.00 C ATOM 255 O ARG A 19 -12.995 7.625 5.322 1.00 0.00 O ATOM 256 CB ARG A 19 -12.560 10.633 6.445 1.00 0.00 C ATOM 257 CG ARG A 19 -13.823 10.605 7.317 1.00 0.00 C ATOM 258 CD ARG A 19 -15.125 10.594 6.507 1.00 0.00 C ATOM 259 NE ARG A 19 -15.666 9.229 6.347 1.00 0.00 N ATOM 260 CZ ARG A 19 -16.945 8.934 6.141 1.00 0.00 C ATOM 261 NH1 ARG A 19 -17.850 9.874 5.953 1.00 0.00 N ATOM 262 NH2 ARG A 19 -17.340 7.684 6.128 1.00 0.00 N ATOM 0 H ARG A 19 -10.177 10.671 6.478 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.002 8.721 7.303 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -11.912 11.436 6.795 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.847 10.878 5.422 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.794 9.722 7.956 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -13.821 11.475 7.974 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -15.866 11.222 7.003 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -14.944 11.030 5.524 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.007 8.453 6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -17.575 10.856 5.963 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -18.825 9.619 5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.665 6.934 6.276 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -18.323 7.461 5.970 1.00 0.00 H new ATOM 276 N TYR A 20 -11.430 8.692 4.082 1.00 0.00 N ATOM 277 CA TYR A 20 -11.560 7.904 2.861 1.00 0.00 C ATOM 278 C TYR A 20 -10.961 6.506 3.087 1.00 0.00 C ATOM 279 O TYR A 20 -11.617 5.507 2.816 1.00 0.00 O ATOM 280 CB TYR A 20 -10.855 8.621 1.689 1.00 0.00 C ATOM 281 CG TYR A 20 -11.130 10.108 1.547 1.00 0.00 C ATOM 282 CD1 TYR A 20 -12.402 10.648 1.843 1.00 0.00 C ATOM 283 CD2 TYR A 20 -10.086 10.972 1.154 1.00 0.00 C ATOM 284 CE1 TYR A 20 -12.605 12.033 1.808 1.00 0.00 C ATOM 285 CE2 TYR A 20 -10.295 12.362 1.095 1.00 0.00 C ATOM 286 CZ TYR A 20 -11.548 12.901 1.449 1.00 0.00 C ATOM 287 OH TYR A 20 -11.711 14.251 1.469 1.00 0.00 O ATOM 0 H TYR A 20 -10.746 9.443 3.997 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.615 7.797 2.607 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.780 8.481 1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.147 8.129 0.761 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -13.220 9.990 2.097 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.120 10.563 0.897 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.574 12.440 2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.496 13.016 0.779 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.877 14.685 1.193 1.00 0.00 H new ATOM 297 N TYR A 21 -9.744 6.447 3.642 1.00 0.00 N ATOM 298 CA TYR A 21 -9.015 5.212 3.934 1.00 0.00 C ATOM 299 C TYR A 21 -9.738 4.345 4.965 1.00 0.00 C ATOM 300 O TYR A 21 -9.910 3.157 4.745 1.00 0.00 O ATOM 301 CB TYR A 21 -7.612 5.562 4.432 1.00 0.00 C ATOM 302 CG TYR A 21 -6.582 4.495 4.100 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.901 4.561 2.870 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.303 3.453 5.009 1.00 0.00 C ATOM 305 CE1 TYR A 21 -4.906 3.611 2.562 1.00 0.00 C ATOM 306 CE2 TYR A 21 -5.322 2.504 4.699 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.613 2.592 3.482 1.00 0.00 C ATOM 308 OH TYR A 21 -3.620 1.696 3.211 1.00 0.00 O ATOM 0 H TYR A 21 -9.226 7.285 3.907 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.953 4.631 3.014 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.301 6.509 3.991 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.641 5.708 5.512 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.141 5.340 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.845 3.388 5.941 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.373 3.667 1.625 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.107 1.704 5.392 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.545 1.057 3.950 1.00 0.00 H new ATOM 318 N ALA A 22 -10.204 4.939 6.067 1.00 0.00 N ATOM 319 CA ALA A 22 -11.024 4.285 7.085 1.00 0.00 C ATOM 320 C ALA A 22 -12.341 3.735 6.519 1.00 0.00 C ATOM 321 O ALA A 22 -12.805 2.687 6.970 1.00 0.00 O ATOM 322 CB ALA A 22 -11.294 5.276 8.221 1.00 0.00 C ATOM 0 H ALA A 22 -10.014 5.918 6.280 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.471 3.425 7.463 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.905 4.796 8.985 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.348 5.593 8.660 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.821 6.145 7.828 1.00 0.00 H new ATOM 328 N SER A 23 -12.928 4.404 5.514 1.00 0.00 N ATOM 329 CA SER A 23 -14.095 3.881 4.815 1.00 0.00 C ATOM 330 C SER A 23 -13.708 2.736 3.865 1.00 0.00 C ATOM 331 O SER A 23 -14.346 1.683 3.885 1.00 0.00 O ATOM 332 CB SER A 23 -14.822 5.010 4.088 1.00 0.00 C ATOM 333 OG SER A 23 -16.218 4.783 4.146 1.00 0.00 O ATOM 0 H SER A 23 -12.607 5.310 5.172 1.00 0.00 H new ATOM 0 HA SER A 23 -14.783 3.459 5.548 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.579 5.969 4.546 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.493 5.060 3.050 1.00 0.00 H new ATOM 0 HG SER A 23 -16.687 5.507 3.681 1.00 0.00 H new ATOM 339 N LEU A 24 -12.633 2.898 3.082 1.00 0.00 N ATOM 340 CA LEU A 24 -12.124 1.870 2.177 1.00 0.00 C ATOM 341 C LEU A 24 -11.607 0.639 2.921 1.00 0.00 C ATOM 342 O LEU A 24 -11.734 -0.476 2.412 1.00 0.00 O ATOM 343 CB LEU A 24 -11.053 2.476 1.239 1.00 0.00 C ATOM 344 CG LEU A 24 -11.315 2.278 -0.267 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.931 0.870 -0.730 1.00 0.00 C ATOM 346 CD2 LEU A 24 -12.760 2.590 -0.669 1.00 0.00 C ATOM 0 H LEU A 24 -12.088 3.760 3.062 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.956 1.517 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.978 3.544 1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.086 2.036 1.485 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.673 2.999 -0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.131 0.771 -1.797 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.871 0.702 -0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.518 0.134 -0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.882 2.432 -1.741 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.439 1.933 -0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.989 3.628 -0.427 1.00 0.00 H new ATOM 358 N ARG A 25 -11.119 0.817 4.156 1.00 0.00 N ATOM 359 CA ARG A 25 -10.738 -0.253 5.074 1.00 0.00 C ATOM 360 C ARG A 25 -11.835 -1.291 5.202 1.00 0.00 C ATOM 361 O ARG A 25 -11.505 -2.450 5.267 1.00 0.00 O ATOM 362 CB ARG A 25 -10.303 0.305 6.438 1.00 0.00 C ATOM 363 CG ARG A 25 -10.020 -0.752 7.509 1.00 0.00 C ATOM 364 CD ARG A 25 -8.901 -1.707 7.064 1.00 0.00 C ATOM 365 NE ARG A 25 -8.376 -2.507 8.176 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.410 -3.422 8.090 1.00 0.00 C ATOM 367 NH1 ARG A 25 -6.837 -3.719 6.948 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.012 -4.046 9.162 1.00 0.00 N ATOM 0 H ARG A 25 -10.975 1.746 4.553 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.872 -0.760 4.650 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.406 0.908 6.298 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.082 0.973 6.805 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.735 -0.263 8.441 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.928 -1.320 7.712 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.281 -2.372 6.289 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.090 -1.130 6.620 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.786 -2.349 9.096 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.128 -3.245 6.093 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.101 -4.424 6.915 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.439 -3.834 10.064 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.273 -4.747 9.100 1.00 0.00 H new ATOM 382 N HIS A 26 -13.109 -0.884 5.198 1.00 0.00 N ATOM 383 CA HIS A 26 -14.251 -1.786 5.295 1.00 0.00 C ATOM 384 C HIS A 26 -14.301 -2.768 4.123 1.00 0.00 C ATOM 385 O HIS A 26 -14.237 -3.972 4.318 1.00 0.00 O ATOM 386 CB HIS A 26 -15.535 -0.952 5.379 1.00 0.00 C ATOM 387 CG HIS A 26 -16.701 -1.775 5.846 1.00 0.00 C ATOM 388 ND1 HIS A 26 -17.213 -1.778 7.122 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.408 -2.680 5.103 1.00 0.00 C ATOM 390 CE1 HIS A 26 -18.202 -2.690 7.147 1.00 0.00 C ATOM 391 NE2 HIS A 26 -18.359 -3.261 5.943 1.00 0.00 N ATOM 0 H HIS A 26 -13.375 0.098 5.126 1.00 0.00 H new ATOM 0 HA HIS A 26 -14.150 -2.390 6.197 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.382 -0.116 6.062 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.758 -0.527 4.400 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.258 -2.904 4.057 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.791 -2.930 8.020 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -19.039 -3.978 5.691 1.00 0.00 H new ATOM 398 N TYR A 27 -14.385 -2.241 2.897 1.00 0.00 N ATOM 399 CA TYR A 27 -14.329 -3.040 1.670 1.00 0.00 C ATOM 400 C TYR A 27 -13.069 -3.883 1.625 1.00 0.00 C ATOM 401 O TYR A 27 -13.139 -5.101 1.458 1.00 0.00 O ATOM 402 CB TYR A 27 -14.429 -2.093 0.461 1.00 0.00 C ATOM 403 CG TYR A 27 -14.623 -2.799 -0.868 1.00 0.00 C ATOM 404 CD1 TYR A 27 -13.506 -3.226 -1.616 1.00 0.00 C ATOM 405 CD2 TYR A 27 -15.924 -3.041 -1.351 1.00 0.00 C ATOM 406 CE1 TYR A 27 -13.691 -3.916 -2.831 1.00 0.00 C ATOM 407 CE2 TYR A 27 -16.111 -3.721 -2.569 1.00 0.00 C ATOM 408 CZ TYR A 27 -14.996 -4.182 -3.299 1.00 0.00 C ATOM 409 OH TYR A 27 -15.204 -4.919 -4.422 1.00 0.00 O ATOM 0 H TYR A 27 -14.494 -1.241 2.728 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.167 -3.737 1.645 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.260 -1.406 0.620 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.523 -1.490 0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -12.508 -3.024 -1.257 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -16.780 -2.704 -0.785 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.835 -4.241 -3.404 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -17.109 -3.890 -2.945 1.00 0.00 H new ATOM 0 HH TYR A 27 -16.167 -4.998 -4.588 1.00 0.00 H new ATOM 419 N LEU A 28 -11.900 -3.285 1.878 1.00 0.00 N ATOM 420 CA LEU A 28 -10.631 -4.013 1.954 1.00 0.00 C ATOM 421 C LEU A 28 -10.618 -5.097 3.080 1.00 0.00 C ATOM 422 O LEU A 28 -9.829 -6.036 3.049 1.00 0.00 O ATOM 423 CB LEU A 28 -9.472 -2.979 1.907 1.00 0.00 C ATOM 424 CG LEU A 28 -8.474 -3.044 3.070 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.365 -4.061 2.781 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.824 -1.684 3.394 1.00 0.00 C ATOM 0 H LEU A 28 -11.808 -2.281 2.036 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.478 -4.652 1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.924 -3.117 0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.903 -1.978 1.878 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.057 -3.351 3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.670 -4.089 3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.805 -5.049 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.831 -3.770 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.129 -1.802 4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.284 -1.321 2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.598 -0.966 3.666 1.00 0.00 H new ATOM 438 N ASN A 29 -11.533 -5.040 4.052 1.00 0.00 N ATOM 439 CA ASN A 29 -11.681 -6.007 5.139 1.00 0.00 C ATOM 440 C ASN A 29 -12.393 -7.280 4.663 1.00 0.00 C ATOM 441 O ASN A 29 -11.897 -8.392 4.830 1.00 0.00 O ATOM 442 CB ASN A 29 -12.454 -5.366 6.301 1.00 0.00 C ATOM 443 CG ASN A 29 -11.840 -5.617 7.656 1.00 0.00 C ATOM 444 OD1 ASN A 29 -11.306 -6.682 7.937 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.926 -4.659 8.552 1.00 0.00 N ATOM 0 H ASN A 29 -12.219 -4.287 4.103 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.686 -6.293 5.480 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.515 -4.291 6.134 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.475 -5.747 6.299 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.546 -4.801 9.488 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.372 -3.774 8.311 1.00 0.00 H new ATOM 452 N LEU A 30 -13.577 -7.122 4.062 1.00 0.00 N ATOM 453 CA LEU A 30 -14.327 -8.242 3.495 1.00 0.00 C ATOM 454 C LEU A 30 -13.684 -8.811 2.219 1.00 0.00 C ATOM 455 O LEU A 30 -13.984 -9.934 1.827 1.00 0.00 O ATOM 456 CB LEU A 30 -15.810 -7.870 3.344 1.00 0.00 C ATOM 457 CG LEU A 30 -16.095 -6.631 2.460 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.734 -7.016 1.127 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.991 -5.629 3.193 1.00 0.00 C ATOM 0 H LEU A 30 -14.038 -6.218 3.956 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.282 -9.073 4.199 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.341 -8.725 2.925 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.226 -7.692 4.336 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.132 -6.164 2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -16.917 -6.117 0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.063 -7.678 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.679 -7.528 1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.176 -4.768 2.550 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.939 -6.105 3.444 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.497 -5.300 4.107 1.00 0.00 H new ATOM 471 N VAL A 31 -12.748 -8.057 1.632 1.00 0.00 N ATOM 472 CA VAL A 31 -11.894 -8.476 0.517 1.00 0.00 C ATOM 473 C VAL A 31 -10.661 -9.236 0.991 1.00 0.00 C ATOM 474 O VAL A 31 -10.284 -10.226 0.372 1.00 0.00 O ATOM 475 CB VAL A 31 -11.524 -7.264 -0.342 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.457 -7.530 -1.411 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.767 -6.700 -1.035 1.00 0.00 C ATOM 0 H VAL A 31 -12.558 -7.101 1.933 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.459 -9.175 -0.100 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.096 -6.550 0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.263 -6.613 -1.967 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.537 -7.865 -0.932 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -10.812 -8.301 -2.095 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.486 -5.839 -1.642 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.207 -7.466 -1.674 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.495 -6.393 -0.284 1.00 0.00 H new ATOM 487 N THR A 32 -10.059 -8.820 2.110 1.00 0.00 N ATOM 488 CA THR A 32 -8.930 -9.533 2.688 1.00 0.00 C ATOM 489 C THR A 32 -9.355 -10.884 3.207 1.00 0.00 C ATOM 490 O THR A 32 -8.701 -11.846 2.833 1.00 0.00 O ATOM 491 CB THR A 32 -8.186 -8.736 3.761 1.00 0.00 C ATOM 492 OG1 THR A 32 -9.038 -8.120 4.685 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.278 -7.659 3.170 1.00 0.00 C ATOM 0 H THR A 32 -10.341 -7.989 2.630 1.00 0.00 H new ATOM 0 HA THR A 32 -8.216 -9.677 1.877 1.00 0.00 H new ATOM 0 HB THR A 32 -7.585 -9.486 4.275 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.449 -7.330 4.275 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.775 -7.125 3.976 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.534 -8.125 2.524 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.876 -6.958 2.588 1.00 0.00 H new ATOM 501 N ARG A 33 -10.446 -10.998 3.979 1.00 0.00 N ATOM 502 CA ARG A 33 -10.957 -12.279 4.527 1.00 0.00 C ATOM 503 C ARG A 33 -10.871 -13.441 3.534 1.00 0.00 C ATOM 504 O ARG A 33 -10.380 -14.508 3.888 1.00 0.00 O ATOM 505 CB ARG A 33 -12.407 -12.161 5.040 1.00 0.00 C ATOM 506 CG ARG A 33 -12.500 -12.040 6.566 1.00 0.00 C ATOM 507 CD ARG A 33 -12.470 -10.587 7.011 1.00 0.00 C ATOM 508 NE ARG A 33 -12.607 -10.472 8.472 1.00 0.00 N ATOM 509 CZ ARG A 33 -13.149 -9.464 9.135 1.00 0.00 C ATOM 510 NH1 ARG A 33 -13.618 -8.409 8.513 1.00 0.00 N ATOM 511 NH2 ARG A 33 -13.243 -9.495 10.442 1.00 0.00 N ATOM 0 H ARG A 33 -11.013 -10.194 4.249 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.297 -12.500 5.366 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -12.877 -11.290 4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.972 -13.035 4.716 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -13.420 -12.510 6.914 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.673 -12.580 7.026 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.534 -10.127 6.694 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -13.276 -10.039 6.524 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.248 -11.247 9.029 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.569 -8.353 7.496 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.031 -7.644 9.047 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.896 -10.303 10.959 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.663 -8.711 10.942 1.00 0.00 H new ATOM 525 N GLN A 34 -11.315 -13.197 2.295 1.00 0.00 N ATOM 526 CA GLN A 34 -11.315 -14.146 1.183 1.00 0.00 C ATOM 527 C GLN A 34 -9.946 -14.833 0.991 1.00 0.00 C ATOM 528 O GLN A 34 -9.884 -16.055 0.849 1.00 0.00 O ATOM 529 CB GLN A 34 -11.769 -13.403 -0.091 1.00 0.00 C ATOM 530 CG GLN A 34 -12.743 -14.219 -0.960 1.00 0.00 C ATOM 531 CD GLN A 34 -12.093 -15.023 -2.083 1.00 0.00 C ATOM 532 OE1 GLN A 34 -11.046 -14.697 -2.616 1.00 0.00 O ATOM 533 NE2 GLN A 34 -12.724 -16.097 -2.515 1.00 0.00 N ATOM 0 H GLN A 34 -11.701 -12.290 2.032 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.013 -14.953 1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.246 -12.466 0.195 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.892 -13.146 -0.685 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -13.293 -14.904 -0.315 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -13.473 -13.538 -1.398 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.601 -16.383 -2.080 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.335 -16.642 -3.285 1.00 0.00 H new ATOM 542 N ARG A 35 -8.860 -14.048 1.054 1.00 0.00 N ATOM 543 CA ARG A 35 -7.464 -14.491 0.951 1.00 0.00 C ATOM 544 C ARG A 35 -6.578 -13.830 2.020 1.00 0.00 C ATOM 545 O ARG A 35 -5.546 -13.237 1.720 1.00 0.00 O ATOM 546 CB ARG A 35 -6.981 -14.273 -0.504 1.00 0.00 C ATOM 547 CG ARG A 35 -7.205 -15.523 -1.376 1.00 0.00 C ATOM 548 CD ARG A 35 -6.240 -16.671 -1.016 1.00 0.00 C ATOM 549 NE ARG A 35 -4.838 -16.297 -1.278 1.00 0.00 N ATOM 550 CZ ARG A 35 -3.751 -16.778 -0.680 1.00 0.00 C ATOM 551 NH1 ARG A 35 -3.819 -17.711 0.239 1.00 0.00 N ATOM 552 NH2 ARG A 35 -2.564 -16.316 -0.999 1.00 0.00 N ATOM 0 H ARG A 35 -8.936 -13.039 1.184 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.387 -15.557 1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.511 -13.426 -0.940 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.921 -14.018 -0.501 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.233 -15.866 -1.258 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.076 -15.259 -2.425 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.358 -16.931 0.036 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.496 -17.558 -1.595 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.684 -15.591 -1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.725 -18.090 0.515 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.966 -18.058 0.678 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.474 -15.587 -1.707 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.732 -16.686 -0.539 1.00 0.00 H new ATOM 566 N TYR A 36 -6.981 -13.970 3.288 1.00 0.00 N ATOM 567 CA TYR A 36 -6.284 -13.363 4.427 1.00 0.00 C ATOM 568 C TYR A 36 -5.139 -14.269 4.897 1.00 0.00 C ATOM 569 O TYR A 36 -4.007 -13.846 5.078 1.00 0.00 O ATOM 570 CB TYR A 36 -7.283 -13.099 5.566 1.00 0.00 C ATOM 571 CG TYR A 36 -6.758 -12.230 6.697 1.00 0.00 C ATOM 572 CD1 TYR A 36 -5.776 -12.727 7.582 1.00 0.00 C ATOM 573 CD2 TYR A 36 -7.252 -10.918 6.866 1.00 0.00 C ATOM 574 CE1 TYR A 36 -5.249 -11.905 8.594 1.00 0.00 C ATOM 575 CE2 TYR A 36 -6.736 -10.090 7.880 1.00 0.00 C ATOM 576 CZ TYR A 36 -5.713 -10.579 8.729 1.00 0.00 C ATOM 577 OH TYR A 36 -5.184 -9.746 9.666 1.00 0.00 O ATOM 0 H TYR A 36 -7.804 -14.510 3.554 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.852 -12.411 4.118 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.171 -12.625 5.147 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -7.598 -14.056 5.981 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -5.428 -13.744 7.481 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.030 -10.548 6.214 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.493 -12.286 9.264 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.118 -9.088 8.010 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.625 -8.872 9.613 1.00 0.00 H new HETATM 587 N NH2 A 37 -5.419 -15.538 5.142 1.00 0.00 N TER 590 NH2 A 37