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= -0.127 X(o=-0.13,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0368 X(o=-0.037,f=-0.52) USER MOD Single : A 32 THR OG1 : rot -15:sc= 1.23 USER MOD Single : A 34 GLN : amide:sc= -0.494 X(o=-0.49,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.400 11.918 11.687 1.00 0.00 N ATOM 2 CA TYR A 1 0.618 12.359 13.081 1.00 0.00 C ATOM 3 C TYR A 1 1.763 13.385 13.123 1.00 0.00 C ATOM 4 O TYR A 1 2.917 12.988 13.255 1.00 0.00 O ATOM 5 CB TYR A 1 0.879 11.147 14.005 1.00 0.00 C ATOM 6 CG TYR A 1 0.565 11.383 15.476 1.00 0.00 C ATOM 7 CD1 TYR A 1 1.502 12.010 16.315 1.00 0.00 C ATOM 8 CD2 TYR A 1 -0.671 10.944 16.000 1.00 0.00 C ATOM 9 CE1 TYR A 1 1.206 12.209 17.677 1.00 0.00 C ATOM 10 CE2 TYR A 1 -0.971 11.152 17.365 1.00 0.00 C ATOM 11 CZ TYR A 1 -0.034 11.797 18.205 1.00 0.00 C ATOM 12 OH TYR A 1 -0.323 12.039 19.514 1.00 0.00 O ATOM 0 H1 TYR A 1 -0.374 11.224 11.659 1.00 0.00 H new ATOM 0 H2 TYR A 1 0.151 12.738 11.098 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.270 11.481 11.321 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.282 12.847 13.455 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.284 10.305 13.652 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.926 10.858 13.914 1.00 0.00 H new ATOM 0 HD1 TYR A 1 2.450 12.339 15.915 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.386 10.450 15.358 1.00 0.00 H new ATOM 0 HE1 TYR A 1 1.934 12.680 18.321 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -1.916 10.818 17.767 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.217 11.694 19.721 1.00 0.00 H new ATOM 24 N PRO A 2 1.478 14.693 12.941 1.00 0.00 N ATOM 25 CA PRO A 2 2.497 15.734 13.033 1.00 0.00 C ATOM 26 C PRO A 2 2.875 15.945 14.507 1.00 0.00 C ATOM 27 O PRO A 2 2.395 16.862 15.174 1.00 0.00 O ATOM 28 CB PRO A 2 1.903 16.965 12.347 1.00 0.00 C ATOM 29 CG PRO A 2 0.386 16.783 12.474 1.00 0.00 C ATOM 30 CD PRO A 2 0.168 15.288 12.739 1.00 0.00 C ATOM 0 HA PRO A 2 3.432 15.479 12.535 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.234 17.885 12.828 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.209 17.024 11.303 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.014 17.387 13.288 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.124 17.098 11.563 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.461 15.140 13.617 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.343 14.818 11.898 1.00 0.00 H new ATOM 38 N ALA A 3 3.704 15.033 15.017 1.00 0.00 N ATOM 39 CA ALA A 3 4.340 15.158 16.328 1.00 0.00 C ATOM 40 C ALA A 3 5.184 16.437 16.397 1.00 0.00 C ATOM 41 O ALA A 3 5.605 16.978 15.374 1.00 0.00 O ATOM 42 CB ALA A 3 5.198 13.915 16.595 1.00 0.00 C ATOM 0 H ALA A 3 3.955 14.176 14.524 1.00 0.00 H new ATOM 0 HA ALA A 3 3.572 15.229 17.099 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.674 14.004 17.572 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.567 13.027 16.579 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.964 13.829 15.824 1.00 0.00 H new ATOM 48 N LYS A 4 5.464 16.869 17.627 1.00 0.00 N ATOM 49 CA LYS A 4 6.165 18.113 17.961 1.00 0.00 C ATOM 50 C LYS A 4 5.336 19.348 17.518 1.00 0.00 C ATOM 51 O LYS A 4 5.541 19.873 16.424 1.00 0.00 O ATOM 52 CB LYS A 4 7.607 18.077 17.398 1.00 0.00 C ATOM 53 CG LYS A 4 8.618 18.631 18.427 1.00 0.00 C ATOM 54 CD LYS A 4 9.722 19.510 17.819 1.00 0.00 C ATOM 55 CE LYS A 4 11.032 18.754 17.585 1.00 0.00 C ATOM 56 NZ LYS A 4 12.121 19.700 17.229 1.00 0.00 N ATOM 0 H LYS A 4 5.197 16.339 18.456 1.00 0.00 H new ATOM 0 HA LYS A 4 6.265 18.206 19.042 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.873 17.053 17.136 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.658 18.664 16.481 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.077 19.212 19.174 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.082 17.794 18.949 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.372 19.919 16.871 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.911 20.355 18.481 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.304 18.198 18.483 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.900 18.024 16.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.003 19.171 17.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.866 20.212 16.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.257 20.380 18.004 1.00 0.00 H new ATOM 70 N PRO A 5 4.371 19.808 18.346 1.00 0.00 N ATOM 71 CA PRO A 5 3.513 20.944 18.030 1.00 0.00 C ATOM 72 C PRO A 5 4.301 22.260 18.077 1.00 0.00 C ATOM 73 O PRO A 5 4.407 22.917 19.115 1.00 0.00 O ATOM 74 CB PRO A 5 2.341 20.894 19.012 1.00 0.00 C ATOM 75 CG PRO A 5 2.883 20.117 20.213 1.00 0.00 C ATOM 76 CD PRO A 5 4.074 19.311 19.685 1.00 0.00 C ATOM 0 HA PRO A 5 3.128 20.891 17.011 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.020 21.895 19.299 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.476 20.395 18.574 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.191 20.794 21.010 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.120 19.460 20.630 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.938 19.428 20.339 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.837 18.247 19.657 1.00 0.00 H new ATOM 84 N GLU A 6 4.871 22.618 16.927 1.00 0.00 N ATOM 85 CA GLU A 6 5.651 23.828 16.688 1.00 0.00 C ATOM 86 C GLU A 6 4.937 24.727 15.690 1.00 0.00 C ATOM 87 O GLU A 6 4.196 24.244 14.830 1.00 0.00 O ATOM 88 CB GLU A 6 7.041 23.439 16.153 1.00 0.00 C ATOM 89 CG GLU A 6 8.100 23.452 17.261 1.00 0.00 C ATOM 90 CD GLU A 6 8.882 24.773 17.215 1.00 0.00 C ATOM 91 OE1 GLU A 6 8.241 25.852 17.294 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.117 24.692 17.032 1.00 0.00 O ATOM 0 H GLU A 6 4.796 22.038 16.091 1.00 0.00 H new ATOM 0 HA GLU A 6 5.763 24.375 17.624 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.994 22.446 15.706 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.333 24.130 15.363 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.623 23.334 18.234 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.781 22.610 17.136 1.00 0.00 H new ATOM 99 N ALA A 7 5.217 26.032 15.779 1.00 0.00 N ATOM 100 CA ALA A 7 4.526 27.110 15.070 1.00 0.00 C ATOM 101 C ALA A 7 2.995 27.193 15.357 1.00 0.00 C ATOM 102 O ALA A 7 2.389 26.265 15.905 1.00 0.00 O ATOM 103 CB ALA A 7 4.897 27.036 13.576 1.00 0.00 C ATOM 0 H ALA A 7 5.967 26.380 16.376 1.00 0.00 H new ATOM 0 HA ALA A 7 4.877 28.064 15.463 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.389 27.834 13.035 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.975 27.150 13.463 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.590 26.071 13.172 1.00 0.00 H new ATOM 109 N PRO A 8 2.355 28.339 15.049 1.00 0.00 N ATOM 110 CA PRO A 8 0.916 28.521 15.227 1.00 0.00 C ATOM 111 C PRO A 8 0.116 27.818 14.113 1.00 0.00 C ATOM 112 O PRO A 8 -0.267 28.430 13.117 1.00 0.00 O ATOM 113 CB PRO A 8 0.690 30.036 15.287 1.00 0.00 C ATOM 114 CG PRO A 8 1.893 30.651 14.571 1.00 0.00 C ATOM 115 CD PRO A 8 2.976 29.578 14.593 1.00 0.00 C ATOM 0 HA PRO A 8 0.554 28.057 16.144 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.244 30.314 14.798 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.626 30.384 16.318 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.639 30.931 13.549 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.229 31.557 15.076 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.408 29.448 13.601 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.789 29.867 15.259 1.00 0.00 H new ATOM 123 N GLY A 9 -0.135 26.517 14.307 1.00 0.00 N ATOM 124 CA GLY A 9 -0.843 25.675 13.334 1.00 0.00 C ATOM 125 C GLY A 9 -1.249 24.308 13.885 1.00 0.00 C ATOM 126 O GLY A 9 -1.026 23.296 13.221 1.00 0.00 O ATOM 0 H GLY A 9 0.149 26.016 15.149 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.736 26.200 12.994 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.207 25.531 12.461 1.00 0.00 H new ATOM 130 N GLU A 10 -1.868 24.268 15.074 1.00 0.00 N ATOM 131 CA GLU A 10 -2.391 23.061 15.742 1.00 0.00 C ATOM 132 C GLU A 10 -3.636 22.450 15.039 1.00 0.00 C ATOM 133 O GLU A 10 -4.579 22.007 15.691 1.00 0.00 O ATOM 134 CB GLU A 10 -2.612 23.343 17.248 1.00 0.00 C ATOM 135 CG GLU A 10 -3.505 24.562 17.559 1.00 0.00 C ATOM 136 CD GLU A 10 -3.976 24.636 19.024 1.00 0.00 C ATOM 137 OE1 GLU A 10 -5.041 24.036 19.310 1.00 0.00 O ATOM 138 OE2 GLU A 10 -3.300 25.334 19.836 1.00 0.00 O ATOM 0 H GLU A 10 -2.026 25.113 15.623 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.635 22.281 15.655 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.057 22.460 17.706 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.641 23.493 17.720 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.956 25.472 17.318 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.379 24.535 16.908 1.00 0.00 H new ATOM 145 N ASP A 11 -3.637 22.402 13.700 1.00 0.00 N ATOM 146 CA ASP A 11 -4.761 21.944 12.881 1.00 0.00 C ATOM 147 C ASP A 11 -4.462 20.567 12.268 1.00 0.00 C ATOM 148 O ASP A 11 -3.963 20.427 11.144 1.00 0.00 O ATOM 149 CB ASP A 11 -5.170 23.024 11.850 1.00 0.00 C ATOM 150 CG ASP A 11 -6.684 23.116 11.618 1.00 0.00 C ATOM 151 OD1 ASP A 11 -7.454 22.732 12.529 1.00 0.00 O ATOM 152 OD2 ASP A 11 -7.055 23.612 10.539 1.00 0.00 O ATOM 0 H ASP A 11 -2.832 22.689 13.144 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.636 21.801 13.515 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.804 23.993 12.188 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.678 22.811 10.901 1.00 0.00 H new ATOM 157 N ALA A 12 -4.748 19.528 13.058 1.00 0.00 N ATOM 158 CA ALA A 12 -4.540 18.127 12.711 1.00 0.00 C ATOM 159 C ALA A 12 -5.766 17.299 13.124 1.00 0.00 C ATOM 160 O ALA A 12 -5.719 16.498 14.055 1.00 0.00 O ATOM 161 CB ALA A 12 -3.200 17.650 13.294 1.00 0.00 C ATOM 0 H ALA A 12 -5.145 19.648 13.990 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.456 17.991 11.633 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.043 16.603 13.036 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.389 18.251 12.882 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.216 17.758 14.379 1.00 0.00 H new ATOM 167 N SER A 13 -6.870 17.481 12.389 1.00 0.00 N ATOM 168 CA SER A 13 -8.119 16.733 12.567 1.00 0.00 C ATOM 169 C SER A 13 -8.377 15.847 11.336 1.00 0.00 C ATOM 170 O SER A 13 -9.087 16.260 10.423 1.00 0.00 O ATOM 171 CB SER A 13 -9.282 17.702 12.874 1.00 0.00 C ATOM 172 OG SER A 13 -10.119 17.155 13.875 1.00 0.00 O ATOM 0 H SER A 13 -6.920 18.168 11.637 1.00 0.00 H new ATOM 0 HA SER A 13 -8.037 16.066 13.425 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.887 18.663 13.204 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.859 17.888 11.968 1.00 0.00 H new ATOM 0 HG SER A 13 -10.852 17.777 14.064 1.00 0.00 H new ATOM 178 N PRO A 14 -7.797 14.632 11.236 1.00 0.00 N ATOM 179 CA PRO A 14 -7.997 13.707 10.124 1.00 0.00 C ATOM 180 C PRO A 14 -9.383 13.028 10.154 1.00 0.00 C ATOM 181 O PRO A 14 -9.521 11.827 9.911 1.00 0.00 O ATOM 182 CB PRO A 14 -6.804 12.744 10.170 1.00 0.00 C ATOM 183 CG PRO A 14 -6.347 12.748 11.623 1.00 0.00 C ATOM 184 CD PRO A 14 -6.846 14.076 12.189 1.00 0.00 C ATOM 0 HA PRO A 14 -8.017 14.221 9.163 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.093 11.743 9.850 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.006 13.073 9.505 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.765 11.903 12.171 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.262 12.670 11.696 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.320 13.925 13.159 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.014 14.763 12.344 1.00 0.00 H new ATOM 192 N GLU A 15 -10.438 13.822 10.386 1.00 0.00 N ATOM 193 CA GLU A 15 -11.857 13.431 10.371 1.00 0.00 C ATOM 194 C GLU A 15 -12.478 13.425 8.956 1.00 0.00 C ATOM 195 O GLU A 15 -13.662 13.155 8.785 1.00 0.00 O ATOM 196 CB GLU A 15 -12.652 14.318 11.358 1.00 0.00 C ATOM 197 CG GLU A 15 -12.589 15.826 11.053 1.00 0.00 C ATOM 198 CD GLU A 15 -13.782 16.593 11.656 1.00 0.00 C ATOM 199 OE1 GLU A 15 -14.906 16.475 11.121 1.00 0.00 O ATOM 200 OE2 GLU A 15 -13.551 17.286 12.682 1.00 0.00 O ATOM 0 H GLU A 15 -10.318 14.812 10.602 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.917 12.394 10.703 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.695 14.002 11.352 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.273 14.148 12.366 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.659 16.236 11.447 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.571 15.976 9.974 1.00 0.00 H new ATOM 207 N GLU A 16 -11.656 13.686 7.935 1.00 0.00 N ATOM 208 CA GLU A 16 -12.055 13.707 6.528 1.00 0.00 C ATOM 209 C GLU A 16 -11.075 12.948 5.623 1.00 0.00 C ATOM 210 O GLU A 16 -11.506 12.133 4.814 1.00 0.00 O ATOM 211 CB GLU A 16 -12.325 15.150 6.049 1.00 0.00 C ATOM 212 CG GLU A 16 -11.082 15.932 5.586 1.00 0.00 C ATOM 213 CD GLU A 16 -11.420 17.326 5.032 1.00 0.00 C ATOM 214 OE1 GLU A 16 -12.396 17.951 5.509 1.00 0.00 O ATOM 215 OE2 GLU A 16 -10.726 17.740 4.076 1.00 0.00 O ATOM 0 H GLU A 16 -10.667 13.894 8.071 1.00 0.00 H new ATOM 0 HA GLU A 16 -12.996 13.163 6.449 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -13.039 15.115 5.226 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -12.800 15.702 6.860 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.393 16.038 6.424 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.564 15.358 4.818 1.00 0.00 H new ATOM 222 N LEU A 17 -9.758 13.150 5.788 1.00 0.00 N ATOM 223 CA LEU A 17 -8.734 12.482 5.000 1.00 0.00 C ATOM 224 C LEU A 17 -8.771 10.988 5.300 1.00 0.00 C ATOM 225 O LEU A 17 -9.024 10.171 4.418 1.00 0.00 O ATOM 226 CB LEU A 17 -7.370 13.159 5.275 1.00 0.00 C ATOM 227 CG LEU A 17 -6.133 12.239 5.268 1.00 0.00 C ATOM 228 CD1 LEU A 17 -6.041 11.283 4.066 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.840 13.052 5.436 1.00 0.00 C ATOM 0 H LEU A 17 -9.379 13.792 6.484 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.913 12.579 3.929 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.219 13.939 4.529 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.423 13.652 6.246 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.261 11.586 6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.138 10.678 4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.915 10.631 4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.005 11.862 3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.983 12.378 5.428 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.749 13.765 4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.869 13.590 6.383 1.00 0.00 H new ATOM 241 N SER A 18 -8.535 10.623 6.569 1.00 0.00 N ATOM 242 CA SER A 18 -8.534 9.220 6.953 1.00 0.00 C ATOM 243 C SER A 18 -9.905 8.597 6.733 1.00 0.00 C ATOM 244 O SER A 18 -9.963 7.388 6.593 1.00 0.00 O ATOM 245 CB SER A 18 -8.088 9.013 8.398 1.00 0.00 C ATOM 246 OG SER A 18 -6.974 8.140 8.426 1.00 0.00 O ATOM 0 H SER A 18 -8.346 11.275 7.330 1.00 0.00 H new ATOM 0 HA SER A 18 -7.808 8.720 6.312 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.826 9.970 8.850 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.905 8.596 8.986 1.00 0.00 H new ATOM 0 HG SER A 18 -6.685 8.008 9.353 1.00 0.00 H new ATOM 252 N ARG A 19 -10.986 9.387 6.596 1.00 0.00 N ATOM 253 CA ARG A 19 -12.319 8.925 6.220 1.00 0.00 C ATOM 254 C ARG A 19 -12.320 8.207 4.869 1.00 0.00 C ATOM 255 O ARG A 19 -13.047 7.231 4.714 1.00 0.00 O ATOM 256 CB ARG A 19 -13.284 10.125 6.230 1.00 0.00 C ATOM 257 CG ARG A 19 -14.679 9.807 6.792 1.00 0.00 C ATOM 258 CD ARG A 19 -15.772 9.891 5.721 1.00 0.00 C ATOM 259 NE ARG A 19 -16.038 11.288 5.311 1.00 0.00 N ATOM 260 CZ ARG A 19 -16.696 11.698 4.230 1.00 0.00 C ATOM 261 NH1 ARG A 19 -17.157 10.841 3.343 1.00 0.00 N ATOM 262 NH2 ARG A 19 -16.898 12.979 4.016 1.00 0.00 N ATOM 0 H ARG A 19 -10.946 10.394 6.751 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.655 8.188 6.949 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.841 10.928 6.820 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.391 10.499 5.212 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.674 8.807 7.225 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.910 10.502 7.599 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -15.472 9.308 4.850 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -16.690 9.444 6.103 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.677 12.017 5.926 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -17.012 9.840 3.478 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -17.659 11.178 2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.549 13.669 4.682 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -17.404 13.284 3.184 1.00 0.00 H new ATOM 276 N TYR A 20 -11.474 8.628 3.920 1.00 0.00 N ATOM 277 CA TYR A 20 -11.304 7.954 2.634 1.00 0.00 C ATOM 278 C TYR A 20 -10.645 6.588 2.816 1.00 0.00 C ATOM 279 O TYR A 20 -11.131 5.585 2.293 1.00 0.00 O ATOM 280 CB TYR A 20 -10.477 8.845 1.682 1.00 0.00 C ATOM 281 CG TYR A 20 -10.904 10.304 1.623 1.00 0.00 C ATOM 282 CD1 TYR A 20 -12.275 10.644 1.529 1.00 0.00 C ATOM 283 CD2 TYR A 20 -9.937 11.324 1.689 1.00 0.00 C ATOM 284 CE1 TYR A 20 -12.672 11.994 1.544 1.00 0.00 C ATOM 285 CE2 TYR A 20 -10.328 12.675 1.700 1.00 0.00 C ATOM 286 CZ TYR A 20 -11.698 13.013 1.629 1.00 0.00 C ATOM 287 OH TYR A 20 -12.062 14.324 1.621 1.00 0.00 O ATOM 0 H TYR A 20 -10.885 9.454 4.028 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.287 7.788 2.192 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.431 8.802 1.987 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -10.534 8.426 0.677 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -13.018 9.865 1.446 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.889 11.068 1.731 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.720 12.250 1.491 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.582 13.453 1.763 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.262 14.886 1.688 1.00 0.00 H new ATOM 297 N TYR A 21 -9.570 6.542 3.610 1.00 0.00 N ATOM 298 CA TYR A 21 -8.803 5.328 3.890 1.00 0.00 C ATOM 299 C TYR A 21 -9.586 4.358 4.775 1.00 0.00 C ATOM 300 O TYR A 21 -9.629 3.182 4.469 1.00 0.00 O ATOM 301 CB TYR A 21 -7.454 5.695 4.519 1.00 0.00 C ATOM 302 CG TYR A 21 -6.282 4.837 4.062 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.277 3.444 4.287 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.183 5.440 3.416 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.202 2.655 3.836 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.096 4.659 2.982 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.107 3.262 3.181 1.00 0.00 C ATOM 308 OH TYR A 21 -3.079 2.503 2.714 1.00 0.00 O ATOM 0 H TYR A 21 -9.203 7.367 4.085 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.618 4.814 2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.234 6.738 4.290 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.541 5.618 5.603 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.102 2.981 4.808 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.176 6.508 3.253 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.214 1.586 3.991 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.253 5.129 2.497 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.411 3.082 2.290 1.00 0.00 H new ATOM 318 N ALA A 22 -10.220 4.828 5.851 1.00 0.00 N ATOM 319 CA ALA A 22 -11.046 4.070 6.792 1.00 0.00 C ATOM 320 C ALA A 22 -12.290 3.470 6.125 1.00 0.00 C ATOM 321 O ALA A 22 -12.639 2.329 6.436 1.00 0.00 O ATOM 322 CB ALA A 22 -11.459 4.984 7.956 1.00 0.00 C ATOM 0 H ALA A 22 -10.166 5.814 6.105 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.450 3.236 7.162 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.074 4.422 8.659 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.567 5.349 8.466 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.028 5.830 7.570 1.00 0.00 H new ATOM 328 N SER A 23 -12.940 4.218 5.226 1.00 0.00 N ATOM 329 CA SER A 23 -14.056 3.699 4.437 1.00 0.00 C ATOM 330 C SER A 23 -13.569 2.671 3.414 1.00 0.00 C ATOM 331 O SER A 23 -14.046 1.540 3.414 1.00 0.00 O ATOM 332 CB SER A 23 -14.817 4.835 3.753 1.00 0.00 C ATOM 333 OG SER A 23 -16.125 4.389 3.469 1.00 0.00 O ATOM 0 H SER A 23 -12.708 5.191 5.028 1.00 0.00 H new ATOM 0 HA SER A 23 -14.744 3.197 5.117 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.848 5.713 4.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.310 5.132 2.835 1.00 0.00 H new ATOM 0 HG SER A 23 -16.628 5.107 3.031 1.00 0.00 H new ATOM 339 N LEU A 24 -12.554 3.012 2.603 1.00 0.00 N ATOM 340 CA LEU A 24 -11.960 2.079 1.642 1.00 0.00 C ATOM 341 C LEU A 24 -11.382 0.829 2.327 1.00 0.00 C ATOM 342 O LEU A 24 -11.497 -0.282 1.804 1.00 0.00 O ATOM 343 CB LEU A 24 -10.937 2.847 0.784 1.00 0.00 C ATOM 344 CG LEU A 24 -10.411 2.042 -0.418 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.129 2.975 -1.605 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.142 1.249 -0.070 1.00 0.00 C ATOM 0 H LEU A 24 -12.127 3.938 2.598 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.732 1.686 0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.397 3.766 0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.095 3.138 1.412 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.188 1.328 -0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.758 2.391 -2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.048 3.484 -1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.380 3.713 -1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.806 0.696 -0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.358 1.937 0.247 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.360 0.550 0.738 1.00 0.00 H new ATOM 358 N ARG A 25 -10.837 0.995 3.543 1.00 0.00 N ATOM 359 CA ARG A 25 -10.377 -0.073 4.419 1.00 0.00 C ATOM 360 C ARG A 25 -11.478 -1.061 4.733 1.00 0.00 C ATOM 361 O ARG A 25 -11.154 -2.228 4.843 1.00 0.00 O ATOM 362 CB ARG A 25 -9.684 0.472 5.686 1.00 0.00 C ATOM 363 CG ARG A 25 -9.389 -0.589 6.759 1.00 0.00 C ATOM 364 CD ARG A 25 -8.250 -0.183 7.711 1.00 0.00 C ATOM 365 NE ARG A 25 -7.017 -0.936 7.408 1.00 0.00 N ATOM 366 CZ ARG A 25 -5.875 -0.917 8.074 1.00 0.00 C ATOM 367 NH1 ARG A 25 -5.689 -0.131 9.109 1.00 0.00 N ATOM 368 NH2 ARG A 25 -4.890 -1.705 7.708 1.00 0.00 N ATOM 0 H ARG A 25 -10.703 1.920 3.952 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.615 -0.628 3.872 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.747 0.947 5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.313 1.248 6.123 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.293 -0.771 7.340 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.129 -1.528 6.271 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.059 0.886 7.621 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.550 -0.368 8.743 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.050 -1.542 6.588 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.437 0.488 9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.796 -0.140 9.602 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.007 -2.331 6.911 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.008 -1.691 8.221 1.00 0.00 H new ATOM 382 N HIS A 26 -12.749 -0.655 4.802 1.00 0.00 N ATOM 383 CA HIS A 26 -13.856 -1.565 5.074 1.00 0.00 C ATOM 384 C HIS A 26 -13.931 -2.675 4.018 1.00 0.00 C ATOM 385 O HIS A 26 -13.778 -3.850 4.352 1.00 0.00 O ATOM 386 CB HIS A 26 -15.164 -0.773 5.151 1.00 0.00 C ATOM 387 CG HIS A 26 -16.275 -1.568 5.777 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.721 -1.449 7.070 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.001 -2.559 5.176 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.699 -2.358 7.243 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.896 -3.065 6.120 1.00 0.00 N ATOM 0 H HIS A 26 -13.035 0.315 4.670 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.688 -2.051 6.035 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.002 0.137 5.728 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.460 -0.466 4.148 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.900 -2.891 4.153 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.250 -2.499 8.161 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.566 -3.822 5.983 1.00 0.00 H new ATOM 398 N TYR A 27 -14.113 -2.296 2.749 1.00 0.00 N ATOM 399 CA TYR A 27 -14.098 -3.226 1.623 1.00 0.00 C ATOM 400 C TYR A 27 -12.809 -4.040 1.595 1.00 0.00 C ATOM 401 O TYR A 27 -12.852 -5.265 1.566 1.00 0.00 O ATOM 402 CB TYR A 27 -14.297 -2.450 0.312 1.00 0.00 C ATOM 403 CG TYR A 27 -14.509 -3.322 -0.912 1.00 0.00 C ATOM 404 CD1 TYR A 27 -15.805 -3.747 -1.264 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.410 -3.702 -1.709 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.004 -4.547 -2.411 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.599 -4.502 -2.851 1.00 0.00 C ATOM 408 CZ TYR A 27 -14.898 -4.927 -3.201 1.00 0.00 C ATOM 409 OH TYR A 27 -15.090 -5.682 -4.315 1.00 0.00 O ATOM 0 H TYR A 27 -14.276 -1.327 2.476 1.00 0.00 H new ATOM 0 HA TYR A 27 -14.919 -3.933 1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.156 -1.788 0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.426 -1.816 0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.649 -3.460 -0.655 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.416 -3.377 -1.441 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -16.999 -4.867 -2.683 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.753 -4.790 -3.457 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.227 -5.855 -4.746 1.00 0.00 H new ATOM 419 N LEU A 28 -11.650 -3.380 1.706 1.00 0.00 N ATOM 420 CA LEU A 28 -10.362 -4.070 1.778 1.00 0.00 C ATOM 421 C LEU A 28 -10.292 -5.078 2.955 1.00 0.00 C ATOM 422 O LEU A 28 -9.664 -6.123 2.825 1.00 0.00 O ATOM 423 CB LEU A 28 -9.235 -3.019 1.604 1.00 0.00 C ATOM 424 CG LEU A 28 -8.183 -2.986 2.716 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.081 -4.022 2.460 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.518 -1.608 2.895 1.00 0.00 C ATOM 0 H LEU A 28 -11.581 -2.363 1.748 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.211 -4.763 0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.730 -3.208 0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.692 -2.032 1.531 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.728 -3.219 3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.346 -3.978 3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.520 -5.019 2.424 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.592 -3.806 1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.784 -1.660 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.021 -1.321 1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.278 -0.867 3.144 1.00 0.00 H new ATOM 438 N ASN A 29 -11.022 -4.855 4.054 1.00 0.00 N ATOM 439 CA ASN A 29 -11.094 -5.720 5.233 1.00 0.00 C ATOM 440 C ASN A 29 -11.794 -7.038 4.885 1.00 0.00 C ATOM 441 O ASN A 29 -11.184 -8.108 4.985 1.00 0.00 O ATOM 442 CB ASN A 29 -11.808 -4.996 6.392 1.00 0.00 C ATOM 443 CG ASN A 29 -11.203 -5.228 7.778 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.004 -5.344 7.968 1.00 0.00 O ATOM 445 ND2 ASN A 29 -12.035 -5.243 8.797 1.00 0.00 N ATOM 0 H ASN A 29 -11.607 -4.025 4.148 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.081 -5.953 5.560 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.805 -3.925 6.187 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.850 -5.314 6.411 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.677 -5.352 9.746 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.038 -5.146 8.638 1.00 0.00 H new ATOM 452 N LEU A 30 -13.057 -6.955 4.436 1.00 0.00 N ATOM 453 CA LEU A 30 -13.831 -8.123 4.020 1.00 0.00 C ATOM 454 C LEU A 30 -13.288 -8.779 2.748 1.00 0.00 C ATOM 455 O LEU A 30 -13.659 -9.904 2.472 1.00 0.00 O ATOM 456 CB LEU A 30 -15.342 -7.825 3.923 1.00 0.00 C ATOM 457 CG LEU A 30 -15.722 -6.705 2.933 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.620 -7.179 1.781 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.445 -5.573 3.659 1.00 0.00 C ATOM 0 H LEU A 30 -13.565 -6.074 4.353 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.707 -8.858 4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.859 -8.739 3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.708 -7.554 4.913 1.00 0.00 H new ATOM 0 HG LEU A 30 -14.779 -6.364 2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -16.846 -6.338 1.126 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.105 -7.953 1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.548 -7.583 2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.706 -4.791 2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.353 -5.959 4.122 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -15.793 -5.159 4.428 1.00 0.00 H new ATOM 471 N VAL A 31 -12.370 -8.127 2.032 1.00 0.00 N ATOM 472 CA VAL A 31 -11.624 -8.690 0.904 1.00 0.00 C ATOM 473 C VAL A 31 -10.391 -9.461 1.372 1.00 0.00 C ATOM 474 O VAL A 31 -10.119 -10.553 0.867 1.00 0.00 O ATOM 475 CB VAL A 31 -11.306 -7.588 -0.112 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.313 -7.984 -1.211 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.597 -7.117 -0.800 1.00 0.00 C ATOM 0 H VAL A 31 -12.116 -7.159 2.228 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.246 -9.427 0.395 1.00 0.00 H new ATOM 0 HB VAL A 31 -10.836 -6.800 0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.153 -7.138 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.365 -8.272 -0.758 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -10.714 -8.824 -1.778 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.361 -6.334 -1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.061 -7.957 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.286 -6.726 -0.052 1.00 0.00 H new ATOM 487 N THR A 32 -9.683 -8.942 2.376 1.00 0.00 N ATOM 488 CA THR A 32 -8.541 -9.618 2.993 1.00 0.00 C ATOM 489 C THR A 32 -8.955 -10.936 3.622 1.00 0.00 C ATOM 490 O THR A 32 -8.449 -11.983 3.237 1.00 0.00 O ATOM 491 CB THR A 32 -7.787 -8.717 3.984 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.578 -8.126 4.999 1.00 0.00 O ATOM 493 CG2 THR A 32 -6.959 -7.663 3.240 1.00 0.00 C ATOM 0 H THR A 32 -9.888 -8.032 2.788 1.00 0.00 H new ATOM 0 HA THR A 32 -7.835 -9.844 2.193 1.00 0.00 H new ATOM 0 HB THR A 32 -7.123 -9.393 4.523 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.525 -8.198 4.759 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.434 -7.037 3.961 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.234 -8.159 2.595 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.619 -7.043 2.634 1.00 0.00 H new ATOM 501 N ARG A 33 -9.955 -10.918 4.502 1.00 0.00 N ATOM 502 CA ARG A 33 -10.463 -12.106 5.209 1.00 0.00 C ATOM 503 C ARG A 33 -11.446 -12.935 4.373 1.00 0.00 C ATOM 504 O ARG A 33 -12.345 -13.580 4.908 1.00 0.00 O ATOM 505 CB ARG A 33 -11.067 -11.674 6.554 1.00 0.00 C ATOM 506 CG ARG A 33 -10.045 -10.985 7.481 1.00 0.00 C ATOM 507 CD ARG A 33 -10.621 -9.712 8.123 1.00 0.00 C ATOM 508 NE ARG A 33 -10.363 -9.674 9.566 1.00 0.00 N ATOM 509 CZ ARG A 33 -9.226 -9.356 10.168 1.00 0.00 C ATOM 510 NH1 ARG A 33 -8.163 -8.980 9.494 1.00 0.00 N ATOM 511 NH2 ARG A 33 -9.142 -9.433 11.474 1.00 0.00 N ATOM 0 H ARG A 33 -10.449 -10.062 4.753 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.622 -12.774 5.392 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.899 -10.994 6.371 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.476 -12.549 7.060 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.738 -11.679 8.263 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.151 -10.732 6.911 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.181 -8.834 7.650 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.695 -9.666 7.943 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.145 -9.919 10.173 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.197 -8.926 8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.303 -8.742 9.989 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.949 -9.736 12.020 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.270 -9.190 11.944 1.00 0.00 H new ATOM 525 N GLN A 34 -11.278 -12.919 3.041 1.00 0.00 N ATOM 526 CA GLN A 34 -12.081 -13.666 2.074 1.00 0.00 C ATOM 527 C GLN A 34 -11.214 -14.533 1.159 1.00 0.00 C ATOM 528 O GLN A 34 -11.530 -15.707 0.964 1.00 0.00 O ATOM 529 CB GLN A 34 -12.955 -12.701 1.246 1.00 0.00 C ATOM 530 CG GLN A 34 -14.428 -12.674 1.697 1.00 0.00 C ATOM 531 CD GLN A 34 -15.270 -13.773 1.063 1.00 0.00 C ATOM 532 OE1 GLN A 34 -16.155 -13.519 0.253 1.00 0.00 O ATOM 533 NE2 GLN A 34 -15.051 -15.028 1.410 1.00 0.00 N ATOM 0 H GLN A 34 -10.549 -12.362 2.596 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.730 -14.339 2.634 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.542 -11.695 1.318 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.909 -12.990 0.196 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.471 -12.772 2.782 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -14.860 -11.705 1.448 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.317 -15.251 2.083 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -15.615 -15.775 1.005 1.00 0.00 H new ATOM 542 N ARG A 35 -10.117 -13.979 0.622 1.00 0.00 N ATOM 543 CA ARG A 35 -9.221 -14.671 -0.321 1.00 0.00 C ATOM 544 C ARG A 35 -7.757 -14.596 0.116 1.00 0.00 C ATOM 545 O ARG A 35 -6.855 -14.316 -0.669 1.00 0.00 O ATOM 546 CB ARG A 35 -9.501 -14.150 -1.751 1.00 0.00 C ATOM 547 CG ARG A 35 -10.603 -14.948 -2.483 1.00 0.00 C ATOM 548 CD ARG A 35 -10.041 -16.112 -3.318 1.00 0.00 C ATOM 549 NE ARG A 35 -9.818 -17.348 -2.549 1.00 0.00 N ATOM 550 CZ ARG A 35 -9.208 -18.444 -2.993 1.00 0.00 C ATOM 551 NH1 ARG A 35 -8.671 -18.507 -4.189 1.00 0.00 N ATOM 552 NH2 ARG A 35 -9.113 -19.511 -2.233 1.00 0.00 N ATOM 0 H ARG A 35 -9.822 -13.025 0.832 1.00 0.00 H new ATOM 0 HA ARG A 35 -9.431 -15.741 -0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.795 -13.102 -1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.581 -14.194 -2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.309 -15.340 -1.751 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.160 -14.275 -3.135 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.729 -16.324 -4.136 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.098 -15.801 -3.768 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.162 -17.365 -1.589 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.714 -17.699 -4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.211 -19.364 -4.497 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.509 -19.504 -1.293 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.643 -20.346 -2.583 1.00 0.00 H new ATOM 566 N TYR A 36 -7.530 -14.874 1.405 1.00 0.00 N ATOM 567 CA TYR A 36 -6.209 -14.884 2.034 1.00 0.00 C ATOM 568 C TYR A 36 -5.529 -16.258 1.960 1.00 0.00 C ATOM 569 O TYR A 36 -4.407 -16.382 1.490 1.00 0.00 O ATOM 570 CB TYR A 36 -6.338 -14.414 3.493 1.00 0.00 C ATOM 571 CG TYR A 36 -5.377 -13.304 3.879 1.00 0.00 C ATOM 572 CD1 TYR A 36 -5.338 -12.095 3.151 1.00 0.00 C ATOM 573 CD2 TYR A 36 -4.514 -13.490 4.982 1.00 0.00 C ATOM 574 CE1 TYR A 36 -4.428 -11.080 3.508 1.00 0.00 C ATOM 575 CE2 TYR A 36 -3.621 -12.474 5.351 1.00 0.00 C ATOM 576 CZ TYR A 36 -3.568 -11.276 4.613 1.00 0.00 C ATOM 577 OH TYR A 36 -2.637 -10.347 4.967 1.00 0.00 O ATOM 0 H TYR A 36 -8.282 -15.104 2.055 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.569 -14.198 1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.358 -14.071 3.663 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.174 -15.266 4.153 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.008 -11.947 2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.542 -14.414 5.540 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.388 -10.161 2.943 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.972 -12.611 6.203 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.143 -10.662 5.753 1.00 0.00 H new HETATM 587 N NH2 A 37 -6.174 -17.312 2.437 1.00 0.00 N TER 590 NH2 A 37