USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 Set 1.1: A 1 SER OG : rot -124:sc= 0.465 USER MOD Set 1.2: A 2 GLN : amide:sc= -1.02 X(o=-0.55,f=-0.36) USER MOD Single : A 1 SER N :NH3+ -133:sc= 0.0658 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.262 USER MOD Single : A 5 THR OG1 : rot -10:sc= 0.491 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 67:sc= 0.871 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 150:sc= 0.0147 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.481 K(o=0.48,f=-0.032) USER MOD Single : A 22 GLN : amide:sc= -0.0604 X(o=-0.06,f=-0.06) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.404 X(o=-0.4,f=-0.17) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.825 -0.486 11.689 1.00 0.00 N ATOM 2 CA SER A 1 -11.138 -0.521 10.386 1.00 0.00 C ATOM 3 C SER A 1 -10.825 -1.962 9.963 1.00 0.00 C ATOM 4 O SER A 1 -11.445 -2.904 10.455 1.00 0.00 O ATOM 5 CB SER A 1 -9.899 0.390 10.418 1.00 0.00 C ATOM 6 OG SER A 1 -9.357 0.593 9.127 1.00 0.00 O ATOM 0 H1 SER A 1 -12.646 0.150 11.632 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.145 -1.444 11.938 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.169 -0.139 12.418 1.00 0.00 H new ATOM 0 HA SER A 1 -11.802 -0.126 9.617 1.00 0.00 H new ATOM 0 HB2 SER A 1 -10.168 1.352 10.854 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.141 -0.052 11.064 1.00 0.00 H new ATOM 0 HG SER A 1 -8.414 0.328 9.123 1.00 0.00 H new ATOM 14 N GLN A 2 -9.876 -2.128 9.035 1.00 0.00 N ATOM 15 CA GLN A 2 -9.515 -3.388 8.408 1.00 0.00 C ATOM 16 C GLN A 2 -8.120 -3.256 7.795 1.00 0.00 C ATOM 17 O GLN A 2 -7.617 -2.145 7.637 1.00 0.00 O ATOM 18 CB GLN A 2 -10.571 -3.787 7.359 1.00 0.00 C ATOM 19 CG GLN A 2 -10.689 -2.828 6.161 1.00 0.00 C ATOM 20 CD GLN A 2 -11.201 -1.437 6.539 1.00 0.00 C ATOM 21 OE1 GLN A 2 -10.440 -0.472 6.558 1.00 0.00 O ATOM 22 NE2 GLN A 2 -12.494 -1.329 6.846 1.00 0.00 N ATOM 0 H GLN A 2 -9.318 -1.347 8.690 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.490 -4.184 9.153 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -10.333 -4.783 6.986 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.542 -3.854 7.849 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.712 -2.730 5.687 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.360 -3.265 5.421 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -13.095 -2.153 6.819 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.882 -0.423 7.108 1.00 0.00 H new ATOM 31 N GLY A 3 -7.494 -4.385 7.437 1.00 0.00 N ATOM 32 CA GLY A 3 -6.140 -4.413 6.893 1.00 0.00 C ATOM 33 C GLY A 3 -6.089 -4.083 5.398 1.00 0.00 C ATOM 34 O GLY A 3 -5.282 -4.662 4.671 1.00 0.00 O ATOM 0 H GLY A 3 -7.920 -5.308 7.519 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.521 -3.701 7.438 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.709 -5.401 7.056 1.00 0.00 H new ATOM 38 N THR A 4 -6.939 -3.155 4.943 1.00 0.00 N ATOM 39 CA THR A 4 -7.018 -2.680 3.570 1.00 0.00 C ATOM 40 C THR A 4 -7.885 -1.410 3.538 1.00 0.00 C ATOM 41 O THR A 4 -8.239 -0.887 4.592 1.00 0.00 O ATOM 42 CB THR A 4 -7.522 -3.797 2.633 1.00 0.00 C ATOM 43 OG1 THR A 4 -7.492 -3.371 1.286 1.00 0.00 O ATOM 44 CG2 THR A 4 -8.933 -4.273 2.993 1.00 0.00 C ATOM 0 H THR A 4 -7.617 -2.699 5.554 1.00 0.00 H new ATOM 0 HA THR A 4 -6.029 -2.414 3.197 1.00 0.00 H new ATOM 0 HB THR A 4 -6.845 -4.641 2.764 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.814 -4.093 0.707 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.239 -5.059 2.303 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.937 -4.662 4.011 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.628 -3.437 2.922 1.00 0.00 H new ATOM 52 N THR A 5 -8.222 -0.917 2.339 1.00 0.00 N ATOM 53 CA THR A 5 -8.989 0.300 2.071 1.00 0.00 C ATOM 54 C THR A 5 -8.452 1.512 2.844 1.00 0.00 C ATOM 55 O THR A 5 -7.504 2.153 2.396 1.00 0.00 O ATOM 56 CB THR A 5 -10.505 0.073 2.237 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.850 -0.308 3.554 1.00 0.00 O ATOM 58 CG2 THR A 5 -11.021 -0.980 1.252 1.00 0.00 C ATOM 0 H THR A 5 -7.947 -1.390 1.478 1.00 0.00 H new ATOM 0 HA THR A 5 -8.845 0.550 1.020 1.00 0.00 H new ATOM 0 HB THR A 5 -10.980 1.030 2.023 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.036 -0.513 4.059 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.093 -1.117 1.394 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.830 -0.648 0.231 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.508 -1.925 1.428 1.00 0.00 H new ATOM 66 N SER A 6 -9.043 1.825 4.002 1.00 0.00 N ATOM 67 CA SER A 6 -8.615 2.911 4.875 1.00 0.00 C ATOM 68 C SER A 6 -7.163 2.737 5.333 1.00 0.00 C ATOM 69 O SER A 6 -6.468 3.724 5.566 1.00 0.00 O ATOM 70 CB SER A 6 -9.547 2.975 6.088 1.00 0.00 C ATOM 71 OG SER A 6 -10.894 3.049 5.669 1.00 0.00 O ATOM 0 H SER A 6 -9.850 1.316 4.362 1.00 0.00 H new ATOM 0 HA SER A 6 -8.667 3.844 4.313 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.402 2.094 6.713 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.301 3.844 6.699 1.00 0.00 H new ATOM 0 HG SER A 6 -11.479 3.088 6.454 1.00 0.00 H new ATOM 77 N GLU A 7 -6.712 1.483 5.458 1.00 0.00 N ATOM 78 CA GLU A 7 -5.372 1.122 5.889 1.00 0.00 C ATOM 79 C GLU A 7 -4.465 1.021 4.665 1.00 0.00 C ATOM 80 O GLU A 7 -3.315 1.454 4.703 1.00 0.00 O ATOM 81 CB GLU A 7 -5.454 -0.204 6.653 1.00 0.00 C ATOM 82 CG GLU A 7 -4.097 -0.697 7.158 1.00 0.00 C ATOM 83 CD GLU A 7 -3.393 0.329 8.042 1.00 0.00 C ATOM 84 OE1 GLU A 7 -3.897 0.554 9.163 1.00 0.00 O ATOM 85 OE2 GLU A 7 -2.365 0.872 7.581 1.00 0.00 O ATOM 0 H GLU A 7 -7.295 0.671 5.253 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.950 1.877 6.552 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.128 -0.085 7.501 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.890 -0.963 6.003 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.236 -1.621 7.720 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.461 -0.935 6.306 1.00 0.00 H new ATOM 92 N TYR A 8 -4.999 0.466 3.571 1.00 0.00 N ATOM 93 CA TYR A 8 -4.328 0.407 2.285 1.00 0.00 C ATOM 94 C TYR A 8 -3.864 1.792 1.834 1.00 0.00 C ATOM 95 O TYR A 8 -2.784 1.912 1.262 1.00 0.00 O ATOM 96 CB TYR A 8 -5.262 -0.217 1.247 1.00 0.00 C ATOM 97 CG TYR A 8 -4.658 -0.288 -0.129 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.603 -1.180 -0.375 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.063 0.616 -1.123 1.00 0.00 C ATOM 100 CE1 TYR A 8 -2.927 -1.147 -1.601 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.419 0.618 -2.368 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.333 -0.247 -2.602 1.00 0.00 C ATOM 103 OH TYR A 8 -2.676 -0.217 -3.798 1.00 0.00 O ATOM 0 H TYR A 8 -5.926 0.040 3.563 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.439 -0.215 2.387 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.533 -1.222 1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.184 0.363 1.202 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.312 -1.893 0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.869 1.308 -0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.095 -1.812 -1.777 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.756 1.284 -3.149 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.083 0.460 -4.378 1.00 0.00 H new ATOM 113 N SER A 9 -4.672 2.826 2.105 1.00 0.00 N ATOM 114 CA SER A 9 -4.372 4.219 1.797 1.00 0.00 C ATOM 115 C SER A 9 -2.998 4.672 2.306 1.00 0.00 C ATOM 116 O SER A 9 -2.420 5.598 1.740 1.00 0.00 O ATOM 117 CB SER A 9 -5.475 5.123 2.357 1.00 0.00 C ATOM 118 OG SER A 9 -6.717 4.823 1.755 1.00 0.00 O ATOM 0 H SER A 9 -5.578 2.706 2.558 1.00 0.00 H new ATOM 0 HA SER A 9 -4.336 4.303 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.547 4.992 3.437 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.221 6.168 2.179 1.00 0.00 H new ATOM 0 HG SER A 9 -7.007 3.929 2.031 1.00 0.00 H new ATOM 124 N LYS A 10 -2.466 4.037 3.360 1.00 0.00 N ATOM 125 CA LYS A 10 -1.137 4.327 3.866 1.00 0.00 C ATOM 126 C LYS A 10 -0.099 3.757 2.902 1.00 0.00 C ATOM 127 O LYS A 10 0.750 4.495 2.407 1.00 0.00 O ATOM 128 CB LYS A 10 -0.980 3.762 5.281 1.00 0.00 C ATOM 129 CG LYS A 10 -2.103 4.162 6.255 1.00 0.00 C ATOM 130 CD LYS A 10 -2.298 5.674 6.463 1.00 0.00 C ATOM 131 CE LYS A 10 -3.230 6.336 5.435 1.00 0.00 C ATOM 132 NZ LYS A 10 -3.730 7.631 5.925 1.00 0.00 N ATOM 0 H LYS A 10 -2.955 3.308 3.880 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.984 5.404 3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.938 2.674 5.222 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.026 4.097 5.689 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.040 3.740 5.893 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.900 3.704 7.223 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.699 5.843 7.462 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.325 6.163 6.423 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.695 6.481 4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.071 5.675 5.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.356 8.054 5.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.260 7.487 6.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.928 8.268 6.103 1.00 0.00 H new ATOM 146 N TYR A 11 -0.187 2.454 2.606 1.00 0.00 N ATOM 147 CA TYR A 11 0.704 1.760 1.695 1.00 0.00 C ATOM 148 C TYR A 11 0.128 1.801 0.287 1.00 0.00 C ATOM 149 O TYR A 11 -0.023 0.794 -0.403 1.00 0.00 O ATOM 150 CB TYR A 11 1.027 0.367 2.225 1.00 0.00 C ATOM 151 CG TYR A 11 -0.108 -0.427 2.840 1.00 0.00 C ATOM 152 CD1 TYR A 11 -0.298 -0.371 4.232 1.00 0.00 C ATOM 153 CD2 TYR A 11 -0.826 -1.365 2.075 1.00 0.00 C ATOM 154 CE1 TYR A 11 -1.172 -1.269 4.862 1.00 0.00 C ATOM 155 CE2 TYR A 11 -1.717 -2.253 2.707 1.00 0.00 C ATOM 156 CZ TYR A 11 -1.903 -2.194 4.099 1.00 0.00 C ATOM 157 OH TYR A 11 -2.788 -3.033 4.714 1.00 0.00 O ATOM 0 H TYR A 11 -0.901 1.847 3.008 1.00 0.00 H new ATOM 0 HA TYR A 11 1.668 2.264 1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.441 -0.218 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.813 0.466 2.974 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.231 0.366 4.818 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.694 -1.404 1.004 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.283 -1.249 5.936 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.259 -2.981 2.121 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.522 -3.242 4.099 1.00 0.00 H new ATOM 167 N LEU A 12 -0.157 3.039 -0.104 1.00 0.00 N ATOM 168 CA LEU A 12 -0.590 3.490 -1.405 1.00 0.00 C ATOM 169 C LEU A 12 0.198 4.763 -1.770 1.00 0.00 C ATOM 170 O LEU A 12 0.294 5.111 -2.945 1.00 0.00 O ATOM 171 CB LEU A 12 -2.106 3.705 -1.334 1.00 0.00 C ATOM 172 CG LEU A 12 -2.731 4.446 -2.525 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.506 3.701 -3.847 1.00 0.00 C ATOM 174 CD2 LEU A 12 -4.236 4.619 -2.295 1.00 0.00 C ATOM 0 H LEU A 12 -0.081 3.818 0.550 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.393 2.764 -2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.588 2.732 -1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.333 4.261 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.244 5.418 -2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.964 4.260 -4.662 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.436 3.602 -4.031 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.957 2.711 -3.788 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.675 5.145 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.704 3.640 -2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.401 5.195 -1.385 1.00 0.00 H new ATOM 186 N ASP A 13 0.773 5.447 -0.767 1.00 0.00 N ATOM 187 CA ASP A 13 1.551 6.666 -0.905 1.00 0.00 C ATOM 188 C ASP A 13 2.973 6.346 -1.398 1.00 0.00 C ATOM 189 O ASP A 13 3.126 5.734 -2.453 1.00 0.00 O ATOM 190 CB ASP A 13 1.492 7.389 0.452 1.00 0.00 C ATOM 191 CG ASP A 13 2.045 8.813 0.396 1.00 0.00 C ATOM 192 OD1 ASP A 13 1.394 9.653 -0.262 1.00 0.00 O ATOM 193 OD2 ASP A 13 3.109 9.035 1.014 1.00 0.00 O ATOM 0 H ASP A 13 0.698 5.142 0.203 1.00 0.00 H new ATOM 0 HA ASP A 13 1.146 7.334 -1.665 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.458 7.420 0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.056 6.815 1.188 1.00 0.00 H new ATOM 198 N SER A 14 4.011 6.772 -0.666 1.00 0.00 N ATOM 199 CA SER A 14 5.405 6.667 -1.074 1.00 0.00 C ATOM 200 C SER A 14 6.041 5.391 -0.510 1.00 0.00 C ATOM 201 O SER A 14 5.688 4.304 -0.962 1.00 0.00 O ATOM 202 CB SER A 14 6.136 7.959 -0.681 1.00 0.00 C ATOM 203 OG SER A 14 5.519 9.067 -1.303 1.00 0.00 O ATOM 0 H SER A 14 3.894 7.209 0.248 1.00 0.00 H new ATOM 0 HA SER A 14 5.485 6.570 -2.157 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.119 8.082 0.402 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.183 7.900 -0.978 1.00 0.00 H new ATOM 0 HG SER A 14 5.988 9.889 -1.048 1.00 0.00 H new ATOM 209 N ARG A 15 6.977 5.520 0.447 1.00 0.00 N ATOM 210 CA ARG A 15 7.780 4.436 1.012 1.00 0.00 C ATOM 211 C ARG A 15 6.931 3.212 1.341 1.00 0.00 C ATOM 212 O ARG A 15 7.247 2.111 0.900 1.00 0.00 O ATOM 213 CB ARG A 15 8.530 4.953 2.252 1.00 0.00 C ATOM 214 CG ARG A 15 9.592 3.989 2.811 1.00 0.00 C ATOM 215 CD ARG A 15 9.030 2.826 3.645 1.00 0.00 C ATOM 216 NE ARG A 15 10.090 2.125 4.382 1.00 0.00 N ATOM 217 CZ ARG A 15 10.960 1.246 3.853 1.00 0.00 C ATOM 218 NH1 ARG A 15 10.951 0.957 2.542 1.00 0.00 N ATOM 219 NH2 ARG A 15 11.854 0.645 4.650 1.00 0.00 N ATOM 0 H ARG A 15 7.199 6.425 0.862 1.00 0.00 H new ATOM 0 HA ARG A 15 8.506 4.113 0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.013 5.897 2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.804 5.166 3.036 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.164 3.578 1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 15 10.289 4.556 3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.289 3.207 4.348 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.516 2.123 2.989 1.00 0.00 H new ATOM 0 HE ARG A 15 10.173 2.321 5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.275 1.407 1.925 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.620 0.287 2.163 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.870 0.856 5.648 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.518 -0.023 4.259 1.00 0.00 H new ATOM 233 N ARG A 16 5.860 3.417 2.113 1.00 0.00 N ATOM 234 CA ARG A 16 4.951 2.377 2.568 1.00 0.00 C ATOM 235 C ARG A 16 4.478 1.491 1.423 1.00 0.00 C ATOM 236 O ARG A 16 4.503 0.269 1.542 1.00 0.00 O ATOM 237 CB ARG A 16 3.751 3.035 3.244 1.00 0.00 C ATOM 238 CG ARG A 16 4.178 3.702 4.545 1.00 0.00 C ATOM 239 CD ARG A 16 2.970 4.358 5.219 1.00 0.00 C ATOM 240 NE ARG A 16 2.484 5.518 4.459 1.00 0.00 N ATOM 241 CZ ARG A 16 2.986 6.763 4.521 1.00 0.00 C ATOM 242 NH1 ARG A 16 4.057 7.045 5.277 1.00 0.00 N ATOM 243 NH2 ARG A 16 2.404 7.741 3.814 1.00 0.00 N ATOM 0 H ARG A 16 5.599 4.345 2.446 1.00 0.00 H new ATOM 0 HA ARG A 16 5.485 1.738 3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.309 3.774 2.576 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.983 2.288 3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.621 2.964 5.213 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.944 4.451 4.345 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.168 3.627 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.242 4.672 6.227 1.00 0.00 H new ATOM 0 HE ARG A 16 1.696 5.365 3.829 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.507 6.308 5.819 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.422 7.997 5.310 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.588 7.537 3.236 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.776 8.690 3.853 1.00 0.00 H new ATOM 257 N ALA A 17 4.052 2.108 0.316 1.00 0.00 N ATOM 258 CA ALA A 17 3.612 1.386 -0.863 1.00 0.00 C ATOM 259 C ALA A 17 4.749 0.551 -1.447 1.00 0.00 C ATOM 260 O ALA A 17 4.506 -0.561 -1.907 1.00 0.00 O ATOM 261 CB ALA A 17 3.072 2.368 -1.900 1.00 0.00 C ATOM 0 H ALA A 17 4.006 3.122 0.221 1.00 0.00 H new ATOM 0 HA ALA A 17 2.813 0.702 -0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.743 1.820 -2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.229 2.916 -1.478 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.857 3.070 -2.180 1.00 0.00 H new ATOM 267 N GLN A 18 5.984 1.071 -1.424 1.00 0.00 N ATOM 268 CA GLN A 18 7.122 0.365 -2.005 1.00 0.00 C ATOM 269 C GLN A 18 7.453 -0.868 -1.168 1.00 0.00 C ATOM 270 O GLN A 18 7.662 -1.955 -1.700 1.00 0.00 O ATOM 271 CB GLN A 18 8.368 1.258 -2.132 1.00 0.00 C ATOM 272 CG GLN A 18 8.120 2.660 -2.700 1.00 0.00 C ATOM 273 CD GLN A 18 7.186 2.670 -3.906 1.00 0.00 C ATOM 274 OE1 GLN A 18 7.485 2.068 -4.934 1.00 0.00 O ATOM 275 NE2 GLN A 18 6.050 3.360 -3.783 1.00 0.00 N ATOM 0 H GLN A 18 6.215 1.974 -1.010 1.00 0.00 H new ATOM 0 HA GLN A 18 6.833 0.066 -3.013 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.823 1.359 -1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.094 0.751 -2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.698 3.291 -1.918 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.075 3.102 -2.986 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.840 3.846 -2.911 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.392 3.401 -4.561 1.00 0.00 H new ATOM 284 N ASP A 19 7.486 -0.681 0.152 1.00 0.00 N ATOM 285 CA ASP A 19 7.802 -1.717 1.119 1.00 0.00 C ATOM 286 C ASP A 19 6.749 -2.814 1.020 1.00 0.00 C ATOM 287 O ASP A 19 7.075 -3.999 0.996 1.00 0.00 O ATOM 288 CB ASP A 19 7.841 -1.101 2.521 1.00 0.00 C ATOM 289 CG ASP A 19 8.298 -2.111 3.569 1.00 0.00 C ATOM 290 OD1 ASP A 19 7.414 -2.808 4.114 1.00 0.00 O ATOM 291 OD2 ASP A 19 9.524 -2.169 3.806 1.00 0.00 O ATOM 0 H ASP A 19 7.287 0.222 0.583 1.00 0.00 H new ATOM 0 HA ASP A 19 8.779 -2.155 0.915 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.515 -0.244 2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.851 -0.728 2.782 1.00 0.00 H new ATOM 296 N PHE A 20 5.484 -2.392 0.941 1.00 0.00 N ATOM 297 CA PHE A 20 4.345 -3.265 0.778 1.00 0.00 C ATOM 298 C PHE A 20 4.458 -4.104 -0.494 1.00 0.00 C ATOM 299 O PHE A 20 4.214 -5.305 -0.421 1.00 0.00 O ATOM 300 CB PHE A 20 3.061 -2.435 0.806 1.00 0.00 C ATOM 301 CG PHE A 20 1.798 -3.250 0.649 1.00 0.00 C ATOM 302 CD1 PHE A 20 1.311 -4.002 1.733 1.00 0.00 C ATOM 303 CD2 PHE A 20 1.129 -3.285 -0.588 1.00 0.00 C ATOM 304 CE1 PHE A 20 0.151 -4.781 1.583 1.00 0.00 C ATOM 305 CE2 PHE A 20 -0.028 -4.069 -0.739 1.00 0.00 C ATOM 306 CZ PHE A 20 -0.516 -4.818 0.346 1.00 0.00 C ATOM 0 H PHE A 20 5.230 -1.406 0.991 1.00 0.00 H new ATOM 0 HA PHE A 20 4.318 -3.972 1.607 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.014 -1.889 1.748 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.103 -1.692 0.009 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.828 -3.981 2.681 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.504 -2.710 -1.421 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.228 -5.351 2.418 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.542 -4.096 -1.688 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.404 -5.422 0.229 1.00 0.00 H new ATOM 316 N VAL A 21 4.820 -3.524 -1.652 1.00 0.00 N ATOM 317 CA VAL A 21 4.856 -4.347 -2.865 1.00 0.00 C ATOM 318 C VAL A 21 6.030 -5.325 -2.847 1.00 0.00 C ATOM 319 O VAL A 21 5.866 -6.476 -3.246 1.00 0.00 O ATOM 320 CB VAL A 21 4.755 -3.553 -4.179 1.00 0.00 C ATOM 321 CG1 VAL A 21 3.404 -2.834 -4.279 1.00 0.00 C ATOM 322 CG2 VAL A 21 5.909 -2.575 -4.398 1.00 0.00 C ATOM 0 H VAL A 21 5.078 -2.544 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 21 3.940 -4.938 -2.845 1.00 0.00 H new ATOM 0 HB VAL A 21 4.830 -4.288 -4.980 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.356 -2.279 -5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.598 -3.568 -4.249 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.297 -2.143 -3.443 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.768 -2.052 -5.344 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.932 -1.851 -3.583 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.851 -3.123 -4.423 1.00 0.00 H new ATOM 332 N GLN A 22 7.198 -4.895 -2.356 1.00 0.00 N ATOM 333 CA GLN A 22 8.335 -5.785 -2.157 1.00 0.00 C ATOM 334 C GLN A 22 7.938 -6.958 -1.267 1.00 0.00 C ATOM 335 O GLN A 22 8.269 -8.102 -1.567 1.00 0.00 O ATOM 336 CB GLN A 22 9.489 -5.022 -1.501 1.00 0.00 C ATOM 337 CG GLN A 22 10.084 -3.976 -2.442 1.00 0.00 C ATOM 338 CD GLN A 22 10.880 -4.606 -3.582 1.00 0.00 C ATOM 339 OE1 GLN A 22 10.452 -4.577 -4.733 1.00 0.00 O ATOM 340 NE2 GLN A 22 12.045 -5.177 -3.268 1.00 0.00 N ATOM 0 H GLN A 22 7.376 -3.927 -2.089 1.00 0.00 H new ATOM 0 HA GLN A 22 8.653 -6.162 -3.129 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.133 -4.534 -0.594 1.00 0.00 H new ATOM 0 HB3 GLN A 22 10.266 -5.725 -1.201 1.00 0.00 H new ATOM 0 HG2 GLN A 22 9.282 -3.366 -2.856 1.00 0.00 H new ATOM 0 HG3 GLN A 22 10.733 -3.308 -1.875 1.00 0.00 H new ATOM 0 HE21 GLN A 22 12.367 -5.181 -2.300 1.00 0.00 H new ATOM 0 HE22 GLN A 22 12.614 -5.609 -3.996 1.00 0.00 H new ATOM 349 N TRP A 23 7.224 -6.664 -0.178 1.00 0.00 N ATOM 350 CA TRP A 23 6.855 -7.648 0.821 1.00 0.00 C ATOM 351 C TRP A 23 5.898 -8.663 0.205 1.00 0.00 C ATOM 352 O TRP A 23 6.126 -9.866 0.284 1.00 0.00 O ATOM 353 CB TRP A 23 6.202 -6.942 2.011 1.00 0.00 C ATOM 354 CG TRP A 23 5.383 -7.857 2.853 1.00 0.00 C ATOM 355 CD1 TRP A 23 5.873 -8.814 3.662 1.00 0.00 C ATOM 356 CD2 TRP A 23 3.949 -8.077 2.800 1.00 0.00 C ATOM 357 NE1 TRP A 23 4.837 -9.563 4.187 1.00 0.00 N ATOM 358 CE2 TRP A 23 3.624 -9.160 3.664 1.00 0.00 C ATOM 359 CE3 TRP A 23 2.905 -7.508 2.048 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.311 -9.626 3.813 1.00 0.00 C ATOM 361 CZ3 TRP A 23 1.585 -7.981 2.171 1.00 0.00 C ATOM 362 CH2 TRP A 23 1.286 -9.026 3.064 1.00 0.00 C ATOM 0 H TRP A 23 6.886 -5.724 0.030 1.00 0.00 H new ATOM 0 HA TRP A 23 7.743 -8.175 1.171 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.978 -6.487 2.627 1.00 0.00 H new ATOM 0 HB3 TRP A 23 5.571 -6.132 1.644 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.921 -8.973 3.870 1.00 0.00 H new ATOM 0 HE1 TRP A 23 4.953 -10.313 4.869 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.119 -6.697 1.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.091 -10.435 4.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.798 -7.540 1.577 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.267 -9.367 3.174 1.00 0.00 H new ATOM 373 N LEU A 24 4.826 -8.145 -0.397 1.00 0.00 N ATOM 374 CA LEU A 24 3.792 -8.892 -1.092 1.00 0.00 C ATOM 375 C LEU A 24 4.416 -9.864 -2.094 1.00 0.00 C ATOM 376 O LEU A 24 3.977 -11.007 -2.206 1.00 0.00 O ATOM 377 CB LEU A 24 2.870 -7.883 -1.786 1.00 0.00 C ATOM 378 CG LEU A 24 1.697 -8.511 -2.556 1.00 0.00 C ATOM 379 CD1 LEU A 24 0.782 -9.332 -1.640 1.00 0.00 C ATOM 380 CD2 LEU A 24 0.884 -7.389 -3.212 1.00 0.00 C ATOM 0 H LEU A 24 4.652 -7.140 -0.410 1.00 0.00 H new ATOM 0 HA LEU A 24 3.213 -9.491 -0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.471 -7.200 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.463 -7.285 -2.478 1.00 0.00 H new ATOM 0 HG LEU A 24 2.105 -9.188 -3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.033 -9.757 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.355 -10.136 -1.179 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.372 -8.687 -0.863 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.048 -7.820 -3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.504 -6.717 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.521 -6.831 -3.898 1.00 0.00 H new ATOM 392 N MET A 25 5.450 -9.404 -2.805 1.00 0.00 N ATOM 393 CA MET A 25 6.174 -10.215 -3.773 1.00 0.00 C ATOM 394 C MET A 25 6.995 -11.301 -3.071 1.00 0.00 C ATOM 395 O MET A 25 6.978 -12.449 -3.513 1.00 0.00 O ATOM 396 CB MET A 25 7.058 -9.331 -4.664 1.00 0.00 C ATOM 397 CG MET A 25 6.230 -8.523 -5.671 1.00 0.00 C ATOM 398 SD MET A 25 5.478 -9.501 -6.999 1.00 0.00 S ATOM 399 CE MET A 25 4.610 -8.181 -7.885 1.00 0.00 C ATOM 0 H MET A 25 5.806 -8.452 -2.720 1.00 0.00 H new ATOM 0 HA MET A 25 5.448 -10.716 -4.414 1.00 0.00 H new ATOM 0 HB2 MET A 25 7.636 -8.650 -4.040 1.00 0.00 H new ATOM 0 HB3 MET A 25 7.773 -9.956 -5.200 1.00 0.00 H new ATOM 0 HG2 MET A 25 5.440 -8.000 -5.133 1.00 0.00 H new ATOM 0 HG3 MET A 25 6.870 -7.762 -6.118 1.00 0.00 H new ATOM 0 HE1 MET A 25 4.085 -8.602 -8.743 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.891 -7.706 -7.217 1.00 0.00 H new ATOM 0 HE3 MET A 25 5.330 -7.439 -8.229 1.00 0.00 H new ATOM 409 N ASN A 26 7.705 -10.955 -1.988 1.00 0.00 N ATOM 410 CA ASN A 26 8.519 -11.906 -1.238 1.00 0.00 C ATOM 411 C ASN A 26 7.665 -13.049 -0.680 1.00 0.00 C ATOM 412 O ASN A 26 8.002 -14.214 -0.878 1.00 0.00 O ATOM 413 CB ASN A 26 9.287 -11.216 -0.096 1.00 0.00 C ATOM 414 CG ASN A 26 10.243 -10.108 -0.540 1.00 0.00 C ATOM 415 OD1 ASN A 26 10.368 -9.095 0.144 1.00 0.00 O ATOM 416 ND2 ASN A 26 10.930 -10.283 -1.671 1.00 0.00 N ATOM 0 H ASN A 26 7.727 -10.007 -1.612 1.00 0.00 H new ATOM 0 HA ASN A 26 9.245 -12.323 -1.936 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.566 -10.795 0.604 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.856 -11.970 0.447 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.581 -9.565 -1.989 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.804 -11.135 -2.217 1.00 0.00 H new ATOM 423 N THR A 27 6.569 -12.722 0.017 1.00 0.00 N ATOM 424 CA THR A 27 5.698 -13.718 0.630 1.00 0.00 C ATOM 425 C THR A 27 4.923 -14.497 -0.434 1.00 0.00 C ATOM 426 O THR A 27 4.791 -15.715 -0.342 1.00 0.00 O ATOM 427 CB THR A 27 4.782 -13.065 1.678 1.00 0.00 C ATOM 428 OG1 THR A 27 4.203 -14.062 2.493 1.00 0.00 O ATOM 429 CG2 THR A 27 3.665 -12.195 1.095 1.00 0.00 C ATOM 0 H THR A 27 6.267 -11.760 0.168 1.00 0.00 H new ATOM 0 HA THR A 27 6.313 -14.446 1.159 1.00 0.00 H new ATOM 0 HB THR A 27 5.426 -12.399 2.252 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.621 -13.642 3.160 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.070 -11.776 1.906 1.00 0.00 H new ATOM 0 HG22 THR A 27 4.102 -11.386 0.510 1.00 0.00 H new ATOM 0 HG23 THR A 27 3.027 -12.803 0.454 1.00 0.00 H new HETATM 437 N NH2 A 28 4.410 -13.802 -1.452 1.00 0.00 N TER 440 NH2 A 28