USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 293 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 7 TYR OH : rot 180:sc= 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 -133:sc= 0.506 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 HE2:sc= -0.264 K(o=-0.26,f=-1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -11:sc= 1.11 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.733 -10.564 -5.266 1.00 0.00 N ATOM 2 CA TYR A 1 3.655 -9.245 -5.926 1.00 0.00 C ATOM 3 C TYR A 1 2.571 -8.400 -5.254 1.00 0.00 C ATOM 4 O TYR A 1 1.413 -8.465 -5.664 1.00 0.00 O ATOM 5 CB TYR A 1 3.418 -9.403 -7.438 1.00 0.00 C ATOM 6 CG TYR A 1 4.693 -9.531 -8.247 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.368 -10.767 -8.347 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.197 -8.401 -8.924 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.540 -10.870 -9.121 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.360 -8.505 -9.708 1.00 0.00 C ATOM 11 CZ TYR A 1 7.033 -9.741 -9.811 1.00 0.00 C ATOM 12 OH TYR A 1 8.141 -9.843 -10.592 1.00 0.00 O ATOM 0 H1 TYR A 1 4.470 -11.138 -5.723 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.968 -10.436 -4.261 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.816 -11.048 -5.348 1.00 0.00 H new ATOM 0 HA TYR A 1 4.606 -8.724 -5.813 1.00 0.00 H new ATOM 0 HB2 TYR A 1 2.800 -10.284 -7.609 1.00 0.00 H new ATOM 0 HB3 TYR A 1 2.854 -8.543 -7.800 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.985 -11.634 -7.829 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.688 -7.452 -8.840 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.062 -11.813 -9.187 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.738 -7.639 -10.231 1.00 0.00 H new ATOM 0 HH TYR A 1 8.340 -8.971 -10.993 1.00 0.00 H new ATOM 24 N PRO A 2 2.915 -7.658 -4.183 1.00 0.00 N ATOM 25 CA PRO A 2 2.003 -6.710 -3.553 1.00 0.00 C ATOM 26 C PRO A 2 1.847 -5.427 -4.390 1.00 0.00 C ATOM 27 O PRO A 2 2.527 -5.228 -5.397 1.00 0.00 O ATOM 28 CB PRO A 2 2.599 -6.434 -2.168 1.00 0.00 C ATOM 29 CG PRO A 2 4.094 -6.720 -2.312 1.00 0.00 C ATOM 30 CD PRO A 2 4.230 -7.602 -3.556 1.00 0.00 C ATOM 0 HA PRO A 2 0.993 -7.112 -3.473 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.423 -5.403 -1.862 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.147 -7.073 -1.410 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.660 -5.795 -2.424 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.482 -7.227 -1.429 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.968 -7.188 -4.243 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.571 -8.601 -3.285 1.00 0.00 H new ATOM 38 N ALA A 3 0.971 -4.531 -3.932 1.00 0.00 N ATOM 39 CA ALA A 3 0.643 -3.262 -4.578 1.00 0.00 C ATOM 40 C ALA A 3 0.993 -2.084 -3.657 1.00 0.00 C ATOM 41 O ALA A 3 0.148 -1.244 -3.358 1.00 0.00 O ATOM 42 CB ALA A 3 -0.833 -3.297 -5.002 1.00 0.00 C ATOM 0 H ALA A 3 0.451 -4.677 -3.067 1.00 0.00 H new ATOM 0 HA ALA A 3 1.241 -3.116 -5.478 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.095 -2.356 -5.486 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.992 -4.120 -5.698 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.461 -3.439 -4.122 1.00 0.00 H new ATOM 48 N LYS A 4 2.246 -2.044 -3.184 1.00 0.00 N ATOM 49 CA LYS A 4 2.777 -0.975 -2.335 1.00 0.00 C ATOM 50 C LYS A 4 3.696 -0.077 -3.178 1.00 0.00 C ATOM 51 O LYS A 4 4.884 -0.385 -3.302 1.00 0.00 O ATOM 52 CB LYS A 4 3.442 -1.578 -1.083 1.00 0.00 C ATOM 53 CG LYS A 4 3.663 -0.543 0.036 1.00 0.00 C ATOM 54 CD LYS A 4 4.997 0.216 -0.042 1.00 0.00 C ATOM 55 CE LYS A 4 5.829 -0.061 1.213 1.00 0.00 C ATOM 56 NZ LYS A 4 7.127 0.647 1.159 1.00 0.00 N ATOM 0 H LYS A 4 2.932 -2.771 -3.387 1.00 0.00 H new ATOM 0 HA LYS A 4 1.980 -0.334 -1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.821 -2.389 -0.703 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.401 -2.014 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.848 0.180 0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.606 -1.052 0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.549 -0.092 -0.930 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.812 1.286 -0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.275 0.255 2.097 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.000 -1.133 1.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.671 0.442 2.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.663 0.326 0.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.961 1.671 1.090 1.00 0.00 H new ATOM 70 N PRO A 5 3.160 0.971 -3.834 1.00 0.00 N ATOM 71 CA PRO A 5 3.969 1.944 -4.552 1.00 0.00 C ATOM 72 C PRO A 5 4.767 2.822 -3.583 1.00 0.00 C ATOM 73 O PRO A 5 4.532 2.823 -2.375 1.00 0.00 O ATOM 74 CB PRO A 5 2.988 2.752 -5.412 1.00 0.00 C ATOM 75 CG PRO A 5 1.623 2.571 -4.750 1.00 0.00 C ATOM 76 CD PRO A 5 1.746 1.303 -3.921 1.00 0.00 C ATOM 0 HA PRO A 5 4.719 1.465 -5.181 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.271 3.804 -5.447 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.977 2.390 -6.440 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.372 3.428 -4.124 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.833 2.479 -5.495 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.326 1.453 -2.927 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.189 0.488 -4.383 1.00 0.00 H new ATOM 84 N GLU A 6 5.722 3.579 -4.130 1.00 0.00 N ATOM 85 CA GLU A 6 6.493 4.538 -3.344 1.00 0.00 C ATOM 86 C GLU A 6 5.590 5.672 -2.829 1.00 0.00 C ATOM 87 O GLU A 6 4.498 5.924 -3.357 1.00 0.00 O ATOM 88 CB GLU A 6 7.680 5.062 -4.178 1.00 0.00 C ATOM 89 CG GLU A 6 8.928 5.368 -3.331 1.00 0.00 C ATOM 90 CD GLU A 6 9.532 4.112 -2.666 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.276 3.361 -3.348 1.00 0.00 O ATOM 92 OE2 GLU A 6 9.233 3.900 -1.467 1.00 0.00 O ATOM 0 H GLU A 6 5.978 3.544 -5.117 1.00 0.00 H new ATOM 0 HA GLU A 6 6.902 4.041 -2.464 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.936 4.323 -4.937 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.375 5.967 -4.704 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.683 5.836 -3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.667 6.091 -2.558 1.00 0.00 H new ATOM 99 N TYR A 7 6.059 6.345 -1.778 1.00 0.00 N ATOM 100 CA TYR A 7 5.370 7.455 -1.140 1.00 0.00 C ATOM 101 C TYR A 7 5.928 8.781 -1.680 1.00 0.00 C ATOM 102 O TYR A 7 7.120 9.037 -1.499 1.00 0.00 O ATOM 103 CB TYR A 7 5.541 7.344 0.379 1.00 0.00 C ATOM 104 CG TYR A 7 4.759 8.377 1.166 1.00 0.00 C ATOM 105 CD1 TYR A 7 3.360 8.472 1.010 1.00 0.00 C ATOM 106 CD2 TYR A 7 5.425 9.228 2.069 1.00 0.00 C ATOM 107 CE1 TYR A 7 2.629 9.425 1.744 1.00 0.00 C ATOM 108 CE2 TYR A 7 4.692 10.152 2.835 1.00 0.00 C ATOM 109 CZ TYR A 7 3.297 10.259 2.668 1.00 0.00 C ATOM 110 OH TYR A 7 2.607 11.177 3.394 1.00 0.00 O ATOM 0 H TYR A 7 6.953 6.123 -1.339 1.00 0.00 H new ATOM 0 HA TYR A 7 4.304 7.425 -1.366 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.231 6.349 0.697 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.599 7.441 0.623 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.848 7.812 0.325 1.00 0.00 H new ATOM 0 HD2 TYR A 7 6.498 9.171 2.173 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.563 9.518 1.601 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.199 10.780 3.552 1.00 0.00 H new ATOM 0 HH TYR A 7 3.225 11.662 3.980 1.00 0.00 H new ATOM 120 N PRO A 8 5.115 9.610 -2.365 1.00 0.00 N ATOM 121 CA PRO A 8 5.561 10.920 -2.823 1.00 0.00 C ATOM 122 C PRO A 8 5.820 11.845 -1.625 1.00 0.00 C ATOM 123 O PRO A 8 6.917 12.380 -1.495 1.00 0.00 O ATOM 124 CB PRO A 8 4.480 11.413 -3.792 1.00 0.00 C ATOM 125 CG PRO A 8 3.228 10.591 -3.486 1.00 0.00 C ATOM 126 CD PRO A 8 3.708 9.389 -2.675 1.00 0.00 C ATOM 0 HA PRO A 8 6.516 10.891 -3.347 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.290 12.478 -3.655 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.793 11.276 -4.827 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.503 11.178 -2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.736 10.272 -4.405 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.125 9.285 -1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.579 8.467 -3.242 1.00 0.00 H new ATOM 134 N GLY A 9 4.852 11.940 -0.704 1.00 0.00 N ATOM 135 CA GLY A 9 4.870 12.853 0.434 1.00 0.00 C ATOM 136 C GLY A 9 3.681 13.807 0.369 1.00 0.00 C ATOM 137 O GLY A 9 2.626 13.449 -0.147 1.00 0.00 O ATOM 0 H GLY A 9 4.011 11.363 -0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.839 12.286 1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.800 13.421 0.438 1.00 0.00 H new ATOM 141 N GLU A 10 3.855 15.019 0.901 1.00 0.00 N ATOM 142 CA GLU A 10 2.873 16.111 0.850 1.00 0.00 C ATOM 143 C GLU A 10 3.070 17.049 -0.365 1.00 0.00 C ATOM 144 O GLU A 10 2.422 18.088 -0.460 1.00 0.00 O ATOM 145 CB GLU A 10 2.890 16.874 2.196 1.00 0.00 C ATOM 146 CG GLU A 10 1.939 16.278 3.253 1.00 0.00 C ATOM 147 CD GLU A 10 2.689 15.583 4.402 1.00 0.00 C ATOM 148 OE1 GLU A 10 3.068 16.290 5.368 1.00 0.00 O ATOM 149 OE2 GLU A 10 2.887 14.351 4.307 1.00 0.00 O ATOM 0 H GLU A 10 4.709 15.278 1.395 1.00 0.00 H new ATOM 0 HA GLU A 10 1.885 15.675 0.704 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.906 16.874 2.592 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.617 17.914 2.018 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.313 17.071 3.661 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.273 15.561 2.773 1.00 0.00 H new ATOM 156 N ASP A 11 3.920 16.685 -1.332 1.00 0.00 N ATOM 157 CA ASP A 11 4.168 17.401 -2.599 1.00 0.00 C ATOM 158 C ASP A 11 3.071 17.178 -3.668 1.00 0.00 C ATOM 159 O ASP A 11 3.316 17.276 -4.871 1.00 0.00 O ATOM 160 CB ASP A 11 5.584 17.071 -3.115 1.00 0.00 C ATOM 161 CG ASP A 11 5.977 15.603 -2.952 1.00 0.00 C ATOM 162 OD1 ASP A 11 5.120 14.733 -3.221 1.00 0.00 O ATOM 163 OD2 ASP A 11 7.106 15.387 -2.464 1.00 0.00 O ATOM 0 H ASP A 11 4.485 15.840 -1.252 1.00 0.00 H new ATOM 0 HA ASP A 11 4.116 18.469 -2.388 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.647 17.339 -4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 11 6.307 17.691 -2.585 1.00 0.00 H new ATOM 168 N ALA A 12 1.837 16.923 -3.229 1.00 0.00 N ATOM 169 CA ALA A 12 0.677 16.671 -4.076 1.00 0.00 C ATOM 170 C ALA A 12 -0.589 17.319 -3.499 1.00 0.00 C ATOM 171 O ALA A 12 -0.591 17.864 -2.395 1.00 0.00 O ATOM 172 CB ALA A 12 0.531 15.156 -4.225 1.00 0.00 C ATOM 0 H ALA A 12 1.613 16.886 -2.235 1.00 0.00 H new ATOM 0 HA ALA A 12 0.820 17.123 -5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.330 14.934 -4.855 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.431 14.747 -4.684 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.388 14.706 -3.243 1.00 0.00 H new ATOM 178 N SER A 13 -1.677 17.267 -4.270 1.00 0.00 N ATOM 179 CA SER A 13 -2.969 17.825 -3.875 1.00 0.00 C ATOM 180 C SER A 13 -3.617 17.031 -2.727 1.00 0.00 C ATOM 181 O SER A 13 -3.405 15.820 -2.626 1.00 0.00 O ATOM 182 CB SER A 13 -3.896 17.845 -5.096 1.00 0.00 C ATOM 183 OG SER A 13 -3.585 18.973 -5.883 1.00 0.00 O ATOM 0 H SER A 13 -1.685 16.833 -5.193 1.00 0.00 H new ATOM 0 HA SER A 13 -2.807 18.838 -3.508 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.772 16.932 -5.679 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.938 17.882 -4.778 1.00 0.00 H new ATOM 0 HG SER A 13 -4.171 18.996 -6.668 1.00 0.00 H new ATOM 189 N PRO A 14 -4.512 17.660 -1.932 1.00 0.00 N ATOM 190 CA PRO A 14 -5.229 16.994 -0.843 1.00 0.00 C ATOM 191 C PRO A 14 -6.266 15.969 -1.331 1.00 0.00 C ATOM 192 O PRO A 14 -6.895 15.308 -0.511 1.00 0.00 O ATOM 193 CB PRO A 14 -5.876 18.119 -0.025 1.00 0.00 C ATOM 194 CG PRO A 14 -6.008 19.293 -0.994 1.00 0.00 C ATOM 195 CD PRO A 14 -4.976 19.034 -2.091 1.00 0.00 C ATOM 0 HA PRO A 14 -4.539 16.401 -0.243 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.849 17.816 0.361 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.261 18.385 0.835 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.015 19.349 -1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.817 20.241 -0.491 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.418 19.179 -3.077 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.144 19.733 -2.009 1.00 0.00 H new ATOM 203 N GLU A 15 -6.434 15.825 -2.652 1.00 0.00 N ATOM 204 CA GLU A 15 -7.340 14.883 -3.309 1.00 0.00 C ATOM 205 C GLU A 15 -6.560 13.689 -3.888 1.00 0.00 C ATOM 206 O GLU A 15 -6.903 12.548 -3.590 1.00 0.00 O ATOM 207 CB GLU A 15 -8.188 15.641 -4.364 1.00 0.00 C ATOM 208 CG GLU A 15 -9.654 15.156 -4.448 1.00 0.00 C ATOM 209 CD GLU A 15 -10.703 16.261 -4.775 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.950 17.181 -3.947 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.331 16.176 -5.854 1.00 0.00 O ATOM 0 H GLU A 15 -5.914 16.392 -3.322 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.033 14.456 -2.583 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.180 16.705 -4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.721 15.528 -5.342 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.719 14.379 -5.210 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.922 14.694 -3.498 1.00 0.00 H new ATOM 218 N GLU A 16 -5.473 13.934 -4.643 1.00 0.00 N ATOM 219 CA GLU A 16 -4.600 12.907 -5.239 1.00 0.00 C ATOM 220 C GLU A 16 -4.169 11.869 -4.204 1.00 0.00 C ATOM 221 O GLU A 16 -4.365 10.672 -4.418 1.00 0.00 O ATOM 222 CB GLU A 16 -3.367 13.560 -5.907 1.00 0.00 C ATOM 223 CG GLU A 16 -3.205 13.162 -7.384 1.00 0.00 C ATOM 224 CD GLU A 16 -2.255 14.114 -8.134 1.00 0.00 C ATOM 225 OE1 GLU A 16 -1.150 14.365 -7.604 1.00 0.00 O ATOM 226 OE2 GLU A 16 -2.659 14.599 -9.220 1.00 0.00 O ATOM 0 H GLU A 16 -5.169 14.883 -4.862 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.175 12.388 -6.006 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.453 14.644 -5.836 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.469 13.275 -5.359 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.822 12.144 -7.446 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.181 13.165 -7.870 1.00 0.00 H new ATOM 233 N LEU A 17 -3.635 12.332 -3.065 1.00 0.00 N ATOM 234 CA LEU A 17 -3.218 11.452 -1.979 1.00 0.00 C ATOM 235 C LEU A 17 -4.409 10.758 -1.346 1.00 0.00 C ATOM 236 O LEU A 17 -4.367 9.548 -1.190 1.00 0.00 O ATOM 237 CB LEU A 17 -2.411 12.192 -0.906 1.00 0.00 C ATOM 238 CG LEU A 17 -1.312 13.104 -1.462 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.465 13.596 -0.294 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.445 12.397 -2.516 1.00 0.00 C ATOM 0 H LEU A 17 -3.483 13.323 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.567 10.700 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.094 12.791 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.956 11.459 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.776 13.948 -1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.325 14.248 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.094 14.150 0.403 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.020 12.743 0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.319 13.084 -2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.034 11.526 -2.068 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.072 12.078 -3.349 1.00 0.00 H new ATOM 252 N SER A 18 -5.475 11.496 -1.017 1.00 0.00 N ATOM 253 CA SER A 18 -6.715 10.935 -0.470 1.00 0.00 C ATOM 254 C SER A 18 -7.288 9.811 -1.340 1.00 0.00 C ATOM 255 O SER A 18 -7.867 8.868 -0.804 1.00 0.00 O ATOM 256 CB SER A 18 -7.759 12.041 -0.273 1.00 0.00 C ATOM 257 OG SER A 18 -8.125 12.098 1.094 1.00 0.00 O ATOM 0 H SER A 18 -5.501 12.510 -1.124 1.00 0.00 H new ATOM 0 HA SER A 18 -6.466 10.495 0.496 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.354 13.001 -0.594 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.636 11.843 -0.889 1.00 0.00 H new ATOM 0 HG SER A 18 -8.791 12.805 1.225 1.00 0.00 H new ATOM 263 N ARG A 19 -7.083 9.882 -2.663 1.00 0.00 N ATOM 264 CA ARG A 19 -7.420 8.826 -3.617 1.00 0.00 C ATOM 265 C ARG A 19 -6.383 7.694 -3.619 1.00 0.00 C ATOM 266 O ARG A 19 -6.739 6.538 -3.404 1.00 0.00 O ATOM 267 CB ARG A 19 -7.594 9.437 -5.023 1.00 0.00 C ATOM 268 CG ARG A 19 -8.888 8.949 -5.697 1.00 0.00 C ATOM 269 CD ARG A 19 -8.708 8.582 -7.181 1.00 0.00 C ATOM 270 NE ARG A 19 -9.524 9.421 -8.079 1.00 0.00 N ATOM 271 CZ ARG A 19 -10.843 9.381 -8.242 1.00 0.00 C ATOM 272 NH1 ARG A 19 -11.588 8.497 -7.618 1.00 0.00 N ATOM 273 NH2 ARG A 19 -11.436 10.240 -9.038 1.00 0.00 N ATOM 0 H ARG A 19 -6.666 10.700 -3.107 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.362 8.374 -3.308 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.610 10.524 -4.948 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.738 9.173 -5.644 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.262 8.078 -5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.647 9.726 -5.613 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.657 8.684 -7.451 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.975 7.535 -7.327 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.020 10.109 -8.638 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.157 7.819 -6.990 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.598 8.489 -7.761 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.885 10.941 -9.534 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.448 10.207 -9.161 1.00 0.00 H new ATOM 287 N TYR A 20 -5.103 8.020 -3.840 1.00 0.00 N ATOM 288 CA TYR A 20 -3.962 7.093 -3.832 1.00 0.00 C ATOM 289 C TYR A 20 -3.894 6.252 -2.544 1.00 0.00 C ATOM 290 O TYR A 20 -3.539 5.074 -2.585 1.00 0.00 O ATOM 291 CB TYR A 20 -2.677 7.918 -4.026 1.00 0.00 C ATOM 292 CG TYR A 20 -1.388 7.238 -3.606 1.00 0.00 C ATOM 293 CD1 TYR A 20 -1.030 7.214 -2.243 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.548 6.636 -4.563 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.133 6.546 -1.829 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.646 6.009 -4.155 1.00 0.00 C ATOM 297 CZ TYR A 20 0.983 5.949 -2.783 1.00 0.00 C ATOM 298 OH TYR A 20 2.114 5.323 -2.359 1.00 0.00 O ATOM 0 H TYR A 20 -4.821 8.980 -4.038 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.081 6.377 -4.645 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.597 8.189 -5.079 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.776 8.847 -3.464 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.653 7.711 -1.514 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.819 6.655 -5.608 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.377 6.489 -0.779 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.305 5.573 -4.891 1.00 0.00 H new ATOM 0 HH TYR A 20 2.873 5.610 -2.909 1.00 0.00 H new ATOM 308 N TYR A 21 -4.271 6.845 -1.407 1.00 0.00 N ATOM 309 CA TYR A 21 -4.333 6.235 -0.081 1.00 0.00 C ATOM 310 C TYR A 21 -5.041 4.882 -0.113 1.00 0.00 C ATOM 311 O TYR A 21 -4.567 3.925 0.498 1.00 0.00 O ATOM 312 CB TYR A 21 -5.076 7.177 0.887 1.00 0.00 C ATOM 313 CG TYR A 21 -4.222 7.756 1.994 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.760 6.907 3.016 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.927 9.134 2.036 1.00 0.00 C ATOM 316 CE1 TYR A 21 -3.006 7.433 4.080 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.165 9.665 3.094 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.703 8.810 4.119 1.00 0.00 C ATOM 319 OH TYR A 21 -1.952 9.296 5.143 1.00 0.00 O ATOM 0 H TYR A 21 -4.558 7.824 -1.390 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.310 6.073 0.260 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.507 7.998 0.313 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.906 6.632 1.336 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.984 5.851 2.983 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.287 9.785 1.253 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.658 6.782 4.868 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.935 10.720 3.122 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.829 10.261 5.029 1.00 0.00 H new ATOM 329 N ALA A 22 -6.166 4.805 -0.834 1.00 0.00 N ATOM 330 CA ALA A 22 -6.922 3.578 -1.025 1.00 0.00 C ATOM 331 C ALA A 22 -6.088 2.494 -1.717 1.00 0.00 C ATOM 332 O ALA A 22 -6.088 1.365 -1.245 1.00 0.00 O ATOM 333 CB ALA A 22 -8.189 3.892 -1.821 1.00 0.00 C ATOM 0 H ALA A 22 -6.577 5.611 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.196 3.180 -0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.762 2.977 -1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.794 4.614 -1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.916 4.309 -2.790 1.00 0.00 H new ATOM 339 N SER A 23 -5.336 2.827 -2.775 1.00 0.00 N ATOM 340 CA SER A 23 -4.373 1.911 -3.409 1.00 0.00 C ATOM 341 C SER A 23 -3.341 1.385 -2.402 1.00 0.00 C ATOM 342 O SER A 23 -3.086 0.182 -2.353 1.00 0.00 O ATOM 343 CB SER A 23 -3.666 2.592 -4.593 1.00 0.00 C ATOM 344 OG SER A 23 -4.178 2.104 -5.816 1.00 0.00 O ATOM 0 H SER A 23 -5.378 3.744 -3.219 1.00 0.00 H new ATOM 0 HA SER A 23 -4.938 1.057 -3.783 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.806 3.671 -4.537 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.593 2.407 -4.540 1.00 0.00 H new ATOM 0 HG SER A 23 -3.721 2.546 -6.562 1.00 0.00 H new ATOM 350 N LEU A 24 -2.794 2.268 -1.554 1.00 0.00 N ATOM 351 CA LEU A 24 -1.873 1.879 -0.484 1.00 0.00 C ATOM 352 C LEU A 24 -2.549 0.924 0.517 1.00 0.00 C ATOM 353 O LEU A 24 -2.020 -0.143 0.818 1.00 0.00 O ATOM 354 CB LEU A 24 -1.316 3.145 0.204 1.00 0.00 C ATOM 355 CG LEU A 24 0.150 2.991 0.652 1.00 0.00 C ATOM 356 CD1 LEU A 24 1.086 2.855 -0.557 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.558 4.196 1.506 1.00 0.00 C ATOM 0 H LEU A 24 -2.979 3.270 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.037 1.329 -0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.394 3.989 -0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.932 3.381 1.071 1.00 0.00 H new ATOM 0 HG LEU A 24 0.236 2.081 1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.114 2.748 -0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.805 1.976 -1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.004 3.744 -1.182 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.595 4.084 1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.453 5.109 0.920 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.084 4.253 2.385 1.00 0.00 H new ATOM 369 N ARG A 25 -3.739 1.279 1.019 1.00 0.00 N ATOM 370 CA ARG A 25 -4.506 0.445 1.954 1.00 0.00 C ATOM 371 C ARG A 25 -4.935 -0.893 1.342 1.00 0.00 C ATOM 372 O ARG A 25 -4.907 -1.921 2.014 1.00 0.00 O ATOM 373 CB ARG A 25 -5.729 1.223 2.460 1.00 0.00 C ATOM 374 CG ARG A 25 -6.012 0.882 3.930 1.00 0.00 C ATOM 375 CD ARG A 25 -7.332 1.497 4.413 1.00 0.00 C ATOM 376 NE ARG A 25 -7.346 2.968 4.277 1.00 0.00 N ATOM 377 CZ ARG A 25 -6.714 3.848 5.046 1.00 0.00 C ATOM 378 NH1 ARG A 25 -6.019 3.472 6.095 1.00 0.00 N ATOM 379 NH2 ARG A 25 -6.754 5.128 4.757 1.00 0.00 N ATOM 0 H ARG A 25 -4.200 2.159 0.786 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.849 0.206 2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.555 2.294 2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.599 0.981 1.850 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.049 -0.201 4.051 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.193 1.244 4.551 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.158 1.073 3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.495 1.229 5.457 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.900 3.349 3.510 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.955 2.483 6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.544 4.169 6.668 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.272 5.450 3.939 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.267 5.800 5.350 1.00 0.00 H new ATOM 393 N HIS A 26 -5.311 -0.891 0.062 1.00 0.00 N ATOM 394 CA HIS A 26 -5.700 -2.078 -0.688 1.00 0.00 C ATOM 395 C HIS A 26 -4.595 -3.139 -0.661 1.00 0.00 C ATOM 396 O HIS A 26 -4.893 -4.310 -0.416 1.00 0.00 O ATOM 397 CB HIS A 26 -6.073 -1.702 -2.131 1.00 0.00 C ATOM 398 CG HIS A 26 -6.484 -2.889 -2.972 1.00 0.00 C ATOM 399 ND1 HIS A 26 -6.858 -4.126 -2.495 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.482 -2.959 -4.338 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.084 -4.922 -3.550 1.00 0.00 C ATOM 402 NE2 HIS A 26 -6.879 -4.253 -4.694 1.00 0.00 N ATOM 0 H HIS A 26 -5.353 -0.037 -0.494 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.579 -2.510 -0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.889 -0.980 -2.111 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.222 -1.209 -2.602 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -6.947 -4.390 -1.514 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.222 -2.161 -5.018 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.388 -5.956 -3.487 1.00 0.00 H new ATOM 410 N TYR A 27 -3.335 -2.729 -0.854 1.00 0.00 N ATOM 411 CA TYR A 27 -2.177 -3.604 -0.676 1.00 0.00 C ATOM 412 C TYR A 27 -2.180 -4.294 0.695 1.00 0.00 C ATOM 413 O TYR A 27 -2.044 -5.516 0.764 1.00 0.00 O ATOM 414 CB TYR A 27 -0.871 -2.826 -0.921 1.00 0.00 C ATOM 415 CG TYR A 27 0.215 -3.001 0.130 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.763 -4.278 0.365 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.602 -1.917 0.941 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.638 -4.485 1.444 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.471 -2.122 2.027 1.00 0.00 C ATOM 420 CZ TYR A 27 1.976 -3.411 2.294 1.00 0.00 C ATOM 421 OH TYR A 27 2.778 -3.610 3.374 1.00 0.00 O ATOM 0 H TYR A 27 -3.093 -1.780 -1.138 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.243 -4.398 -1.420 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.467 -3.128 -1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.111 -1.765 -0.994 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.509 -5.101 -0.287 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.230 -0.926 0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.052 -5.466 1.623 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.752 -1.291 2.657 1.00 0.00 H new ATOM 0 HH TYR A 27 2.907 -2.761 3.846 1.00 0.00 H new ATOM 431 N LEU A 28 -2.329 -3.525 1.780 1.00 0.00 N ATOM 432 CA LEU A 28 -2.363 -4.071 3.138 1.00 0.00 C ATOM 433 C LEU A 28 -3.496 -5.094 3.261 1.00 0.00 C ATOM 434 O LEU A 28 -3.290 -6.178 3.802 1.00 0.00 O ATOM 435 CB LEU A 28 -2.524 -2.941 4.168 1.00 0.00 C ATOM 436 CG LEU A 28 -1.309 -1.991 4.222 1.00 0.00 C ATOM 437 CD1 LEU A 28 -1.729 -0.539 4.495 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.251 -2.481 5.225 1.00 0.00 C ATOM 0 H LEU A 28 -2.429 -2.511 1.740 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.419 -4.577 3.342 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.418 -2.365 3.929 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.681 -3.377 5.155 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.846 -2.005 3.235 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.844 0.096 4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.394 -0.197 3.702 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.248 -0.484 5.452 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.589 -1.787 5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.691 -2.534 6.221 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.099 -3.470 4.930 1.00 0.00 H new ATOM 450 N ASN A 29 -4.657 -4.800 2.660 1.00 0.00 N ATOM 451 CA ASN A 29 -5.782 -5.726 2.571 1.00 0.00 C ATOM 452 C ASN A 29 -5.392 -7.084 1.941 1.00 0.00 C ATOM 453 O ASN A 29 -5.903 -8.123 2.364 1.00 0.00 O ATOM 454 CB ASN A 29 -6.952 -5.048 1.831 1.00 0.00 C ATOM 455 CG ASN A 29 -8.252 -5.189 2.607 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.442 -4.593 3.653 1.00 0.00 O ATOM 457 ND2 ASN A 29 -9.189 -5.978 2.121 1.00 0.00 N ATOM 0 H ASN A 29 -4.838 -3.899 2.218 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.105 -5.967 3.584 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.728 -3.992 1.682 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.066 -5.492 0.842 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.072 -6.089 2.620 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.032 -6.478 1.246 1.00 0.00 H new ATOM 464 N LEU A 30 -4.447 -7.088 0.990 1.00 0.00 N ATOM 465 CA LEU A 30 -3.870 -8.284 0.367 1.00 0.00 C ATOM 466 C LEU A 30 -2.917 -9.038 1.314 1.00 0.00 C ATOM 467 O LEU A 30 -2.939 -10.270 1.366 1.00 0.00 O ATOM 468 CB LEU A 30 -3.158 -7.876 -0.947 1.00 0.00 C ATOM 469 CG LEU A 30 -3.782 -8.511 -2.200 1.00 0.00 C ATOM 470 CD1 LEU A 30 -3.216 -7.868 -3.481 1.00 0.00 C ATOM 471 CD2 LEU A 30 -3.574 -10.029 -2.242 1.00 0.00 C ATOM 0 H LEU A 30 -4.050 -6.224 0.621 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.678 -8.980 0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.187 -6.791 -1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.108 -8.163 -0.887 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.854 -8.322 -2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.673 -8.334 -4.354 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.438 -6.801 -3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.136 -8.014 -3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.032 -10.434 -3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.507 -10.250 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.036 -10.484 -1.366 1.00 0.00 H new ATOM 483 N VAL A 31 -2.118 -8.311 2.106 1.00 0.00 N ATOM 484 CA VAL A 31 -1.296 -8.884 3.187 1.00 0.00 C ATOM 485 C VAL A 31 -2.168 -9.474 4.305 1.00 0.00 C ATOM 486 O VAL A 31 -1.796 -10.492 4.889 1.00 0.00 O ATOM 487 CB VAL A 31 -0.269 -7.841 3.685 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.279 -8.088 5.098 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.921 -7.828 2.716 1.00 0.00 C ATOM 0 H VAL A 31 -2.021 -7.300 2.016 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.725 -9.725 2.795 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.806 -6.893 3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.991 -7.303 5.355 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.543 -8.080 5.814 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.779 -9.056 5.130 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.656 -7.097 3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.379 -8.817 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.574 -7.561 1.718 1.00 0.00 H new ATOM 499 N THR A 32 -3.379 -8.943 4.531 1.00 0.00 N ATOM 500 CA THR A 32 -4.361 -9.494 5.485 1.00 0.00 C ATOM 501 C THR A 32 -5.063 -10.781 5.022 1.00 0.00 C ATOM 502 O THR A 32 -6.074 -11.172 5.601 1.00 0.00 O ATOM 503 CB THR A 32 -5.376 -8.446 5.979 1.00 0.00 C ATOM 504 OG1 THR A 32 -6.256 -7.932 4.996 1.00 0.00 O ATOM 505 CG2 THR A 32 -4.673 -7.283 6.685 1.00 0.00 C ATOM 0 H THR A 32 -3.711 -8.107 4.051 1.00 0.00 H new ATOM 0 HA THR A 32 -3.749 -9.789 6.337 1.00 0.00 H new ATOM 0 HB THR A 32 -6.001 -9.003 6.677 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.953 -8.213 4.107 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.416 -6.560 7.022 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.118 -7.661 7.544 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.984 -6.800 5.992 1.00 0.00 H new ATOM 513 N ARG A 33 -4.525 -11.464 4.001 1.00 0.00 N ATOM 514 CA ARG A 33 -5.054 -12.734 3.488 1.00 0.00 C ATOM 515 C ARG A 33 -3.988 -13.793 3.189 1.00 0.00 C ATOM 516 O ARG A 33 -4.301 -14.782 2.528 1.00 0.00 O ATOM 517 CB ARG A 33 -5.946 -12.447 2.267 1.00 0.00 C ATOM 518 CG ARG A 33 -7.320 -13.096 2.470 1.00 0.00 C ATOM 519 CD ARG A 33 -8.146 -12.983 1.191 1.00 0.00 C ATOM 520 NE ARG A 33 -9.527 -13.449 1.402 1.00 0.00 N ATOM 521 CZ ARG A 33 -10.509 -13.425 0.511 1.00 0.00 C ATOM 522 NH1 ARG A 33 -10.333 -12.938 -0.698 1.00 0.00 N ATOM 523 NH2 ARG A 33 -11.690 -13.898 0.823 1.00 0.00 N ATOM 0 H ARG A 33 -3.696 -11.143 3.501 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.648 -13.183 4.284 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.057 -11.371 2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.479 -12.837 1.363 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.199 -14.144 2.743 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.842 -12.610 3.294 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.157 -11.947 0.853 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.679 -13.570 0.401 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.750 -13.827 2.323 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.423 -12.566 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.106 -12.932 -1.363 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.855 -14.285 1.752 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.445 -13.879 0.137 1.00 0.00 H new ATOM 537 N GLN A 34 -2.753 -13.592 3.673 1.00 0.00 N ATOM 538 CA GLN A 34 -1.576 -14.415 3.373 1.00 0.00 C ATOM 539 C GLN A 34 -1.429 -14.673 1.863 1.00 0.00 C ATOM 540 O GLN A 34 -1.652 -15.779 1.366 1.00 0.00 O ATOM 541 CB GLN A 34 -1.589 -15.694 4.231 1.00 0.00 C ATOM 542 CG GLN A 34 -0.345 -16.573 3.991 1.00 0.00 C ATOM 543 CD GLN A 34 0.354 -16.960 5.287 1.00 0.00 C ATOM 544 OE1 GLN A 34 1.123 -16.194 5.844 1.00 0.00 O ATOM 545 NE2 GLN A 34 0.136 -18.161 5.786 1.00 0.00 N ATOM 0 H GLN A 34 -2.541 -12.822 4.308 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.676 -13.865 3.649 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.640 -15.421 5.285 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.487 -16.270 4.007 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.640 -17.476 3.457 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.356 -16.038 3.350 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.508 -18.799 5.318 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.611 -18.452 6.640 1.00 0.00 H new ATOM 554 N ARG A 35 -1.032 -13.628 1.126 1.00 0.00 N ATOM 555 CA ARG A 35 -0.866 -13.669 -0.330 1.00 0.00 C ATOM 556 C ARG A 35 0.523 -13.165 -0.741 1.00 0.00 C ATOM 557 O ARG A 35 0.720 -11.992 -1.051 1.00 0.00 O ATOM 558 CB ARG A 35 -2.038 -12.929 -1.009 1.00 0.00 C ATOM 559 CG ARG A 35 -2.707 -13.796 -2.084 1.00 0.00 C ATOM 560 CD ARG A 35 -3.590 -14.896 -1.463 1.00 0.00 C ATOM 561 NE ARG A 35 -5.021 -14.684 -1.753 1.00 0.00 N ATOM 562 CZ ARG A 35 -6.024 -15.491 -1.425 1.00 0.00 C ATOM 563 NH1 ARG A 35 -5.838 -16.559 -0.681 1.00 0.00 N ATOM 564 NH2 ARG A 35 -7.242 -15.241 -1.851 1.00 0.00 N ATOM 0 H ARG A 35 -0.814 -12.718 1.531 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.907 -14.700 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.775 -12.647 -0.257 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.674 -12.006 -1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.314 -13.166 -2.734 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.941 -14.254 -2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.282 -15.868 -1.847 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.438 -14.917 -0.384 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.265 -13.831 -2.256 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.904 -16.786 -0.339 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.628 -17.160 -0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.420 -14.425 -2.436 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.009 -15.863 -1.597 1.00 0.00 H new ATOM 578 N TYR A 36 1.493 -14.077 -0.714 1.00 0.00 N ATOM 579 CA TYR A 36 2.883 -13.824 -1.096 1.00 0.00 C ATOM 580 C TYR A 36 3.169 -14.313 -2.526 1.00 0.00 C ATOM 581 O TYR A 36 2.372 -14.992 -3.157 1.00 0.00 O ATOM 582 CB TYR A 36 3.804 -14.479 -0.053 1.00 0.00 C ATOM 583 CG TYR A 36 3.926 -13.681 1.235 1.00 0.00 C ATOM 584 CD1 TYR A 36 2.977 -13.833 2.267 1.00 0.00 C ATOM 585 CD2 TYR A 36 4.997 -12.779 1.396 1.00 0.00 C ATOM 586 CE1 TYR A 36 3.109 -13.096 3.461 1.00 0.00 C ATOM 587 CE2 TYR A 36 5.137 -12.044 2.589 1.00 0.00 C ATOM 588 CZ TYR A 36 4.194 -12.208 3.630 1.00 0.00 C ATOM 589 OH TYR A 36 4.334 -11.532 4.802 1.00 0.00 O ATOM 0 H TYR A 36 1.330 -15.039 -0.418 1.00 0.00 H new ATOM 0 HA TYR A 36 3.076 -12.751 -1.107 1.00 0.00 H new ATOM 0 HB2 TYR A 36 3.426 -15.474 0.180 1.00 0.00 H new ATOM 0 HB3 TYR A 36 4.796 -14.608 -0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.149 -14.515 2.142 1.00 0.00 H new ATOM 0 HD2 TYR A 36 5.715 -12.651 0.599 1.00 0.00 H new ATOM 0 HE1 TYR A 36 2.379 -13.211 4.248 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.962 -11.357 2.709 1.00 0.00 H new ATOM 0 HH TYR A 36 5.131 -10.963 4.758 1.00 0.00 H new HETATM 599 N NH2 A 37 4.317 -13.971 -3.089 1.00 0.00 N TER 602 NH2 A 37