USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 hydrogens (0 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 29 THR OG1 : rot 84:sc= 1.28 USER MOD Set 1.2: A 31 THR OG1 : rot -3:sc= 1.52 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -64:sc= 0.158 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0246 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0.315 (180deg=0.222) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.03 K(o=-1,f=-6.6!) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 32 THR OG1 : rot 38:sc= 0.666 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0668 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 4.914 0.011 -10.054 1.00 0.00 N ATOM 86 CA PRO A 9 6.220 -0.268 -10.660 1.00 0.00 C ATOM 87 C PRO A 9 7.372 -0.023 -9.692 1.00 0.00 C ATOM 88 O PRO A 9 7.343 0.921 -8.903 1.00 0.00 O ATOM 89 CB PRO A 9 6.286 0.718 -11.830 1.00 0.00 C ATOM 90 CG PRO A 9 5.385 1.836 -11.434 1.00 0.00 C ATOM 91 CD PRO A 9 4.282 1.212 -10.624 1.00 0.00 C ATOM 0 HA PRO A 9 6.316 -1.312 -10.958 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.305 1.070 -11.994 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.955 0.253 -12.759 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.923 2.583 -10.850 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.985 2.344 -12.311 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.925 1.886 -9.845 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.423 0.958 -11.244 1.00 0.00 H new ATOM 99 N TYR A 10 8.386 -0.879 -9.759 1.00 0.00 N ATOM 100 CA TYR A 10 9.548 -0.757 -8.886 1.00 0.00 C ATOM 101 C TYR A 10 9.873 0.708 -8.614 1.00 0.00 C ATOM 102 O TYR A 10 9.763 1.555 -9.499 1.00 0.00 O ATOM 103 CB TYR A 10 10.758 -1.452 -9.513 1.00 0.00 C ATOM 104 CG TYR A 10 12.083 -0.860 -9.088 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.588 -1.083 -7.813 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.829 -0.078 -9.960 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.798 -0.545 -7.419 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.041 0.464 -9.576 1.00 0.00 C ATOM 109 CZ TYR A 10 14.521 0.228 -8.305 1.00 0.00 C ATOM 110 OH TYR A 10 15.726 0.766 -7.918 1.00 0.00 O ATOM 0 H TYR A 10 8.427 -1.664 -10.408 1.00 0.00 H new ATOM 0 HA TYR A 10 9.311 -1.240 -7.938 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.739 -2.508 -9.245 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.676 -1.397 -10.599 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.025 -1.688 -7.118 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.456 0.110 -10.956 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.176 -0.728 -6.424 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.609 1.069 -10.267 1.00 0.00 H new ATOM 0 HH TYR A 10 16.107 1.282 -8.659 1.00 0.00 H new ATOM 120 N GLY A 11 10.275 0.999 -7.380 1.00 0.00 N ATOM 121 CA GLY A 11 10.611 2.362 -7.011 1.00 0.00 C ATOM 122 C GLY A 11 9.447 3.093 -6.372 1.00 0.00 C ATOM 123 O GLY A 11 9.639 3.917 -5.478 1.00 0.00 O ATOM 0 H GLY A 11 10.374 0.315 -6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.453 2.351 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.935 2.906 -7.898 1.00 0.00 H new ATOM 127 N TRP A 12 8.238 2.793 -6.831 1.00 0.00 N ATOM 128 CA TRP A 12 7.038 3.430 -6.299 1.00 0.00 C ATOM 129 C TRP A 12 6.424 2.589 -5.185 1.00 0.00 C ATOM 130 O TRP A 12 6.685 1.390 -5.085 1.00 0.00 O ATOM 131 CB TRP A 12 6.014 3.648 -7.413 1.00 0.00 C ATOM 132 CG TRP A 12 6.446 4.665 -8.426 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.133 4.430 -9.582 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.220 6.078 -8.371 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.349 5.612 -10.250 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.797 6.637 -9.528 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.584 6.925 -7.459 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.758 8.003 -9.793 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.546 8.281 -7.724 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.129 8.809 -8.883 1.00 0.00 C ATOM 0 H TRP A 12 8.062 2.113 -7.570 1.00 0.00 H new ATOM 0 HA TRP A 12 7.324 4.397 -5.884 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.829 2.700 -7.917 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.069 3.964 -6.971 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.459 3.458 -9.922 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.840 5.710 -11.139 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.130 6.527 -6.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.208 8.412 -10.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.058 8.945 -7.025 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.081 9.873 -9.062 1.00 0.00 H new ATOM 151 N GLU A 13 5.608 3.224 -4.350 1.00 0.00 N ATOM 152 CA GLU A 13 4.959 2.533 -3.243 1.00 0.00 C ATOM 153 C GLU A 13 3.697 3.271 -2.806 1.00 0.00 C ATOM 154 O GLU A 13 3.734 4.465 -2.513 1.00 0.00 O ATOM 155 CB GLU A 13 5.921 2.400 -2.060 1.00 0.00 C ATOM 156 CG GLU A 13 5.296 1.750 -0.837 1.00 0.00 C ATOM 157 CD GLU A 13 6.245 1.695 0.343 1.00 0.00 C ATOM 158 OE1 GLU A 13 7.270 0.987 0.249 1.00 0.00 O ATOM 159 OE2 GLU A 13 5.963 2.360 1.362 1.00 0.00 O ATOM 0 H GLU A 13 5.381 4.216 -4.419 1.00 0.00 H new ATOM 0 HA GLU A 13 4.677 1.537 -3.586 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.786 1.814 -2.370 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.288 3.390 -1.788 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.401 2.304 -0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.978 0.739 -1.090 1.00 0.00 H new ATOM 166 N GLU A 14 2.581 2.550 -2.765 1.00 0.00 N ATOM 167 CA GLU A 14 1.307 3.137 -2.365 1.00 0.00 C ATOM 168 C GLU A 14 1.230 3.287 -0.848 1.00 0.00 C ATOM 169 O GLU A 14 1.331 2.307 -0.111 1.00 0.00 O ATOM 170 CB GLU A 14 0.144 2.275 -2.863 1.00 0.00 C ATOM 171 CG GLU A 14 -0.344 2.656 -4.250 1.00 0.00 C ATOM 172 CD GLU A 14 -1.816 2.353 -4.454 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.625 2.722 -3.577 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.158 1.747 -5.491 1.00 0.00 O ATOM 0 H GLU A 14 2.533 1.559 -3.004 1.00 0.00 H new ATOM 0 HA GLU A 14 1.235 4.127 -2.815 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.454 1.230 -2.870 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.685 2.357 -2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.170 3.720 -4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.241 2.119 -4.997 1.00 0.00 H new ATOM 181 N ALA A 15 1.050 4.522 -0.390 1.00 0.00 N ATOM 182 CA ALA A 15 0.958 4.801 1.037 1.00 0.00 C ATOM 183 C ALA A 15 -0.251 5.677 1.348 1.00 0.00 C ATOM 184 O ALA A 15 -0.554 6.618 0.614 1.00 0.00 O ATOM 185 CB ALA A 15 2.234 5.468 1.528 1.00 0.00 C ATOM 0 H ALA A 15 0.965 5.345 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 15 0.832 3.853 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.151 5.671 2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.082 4.807 1.349 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.384 6.405 0.992 1.00 0.00 H new ATOM 191 N TYR A 16 -0.940 5.361 2.440 1.00 0.00 N ATOM 192 CA TYR A 16 -2.118 6.117 2.846 1.00 0.00 C ATOM 193 C TYR A 16 -1.827 6.956 4.086 1.00 0.00 C ATOM 194 O TYR A 16 -0.879 6.686 4.825 1.00 0.00 O ATOM 195 CB TYR A 16 -3.288 5.170 3.120 1.00 0.00 C ATOM 196 CG TYR A 16 -3.626 4.271 1.952 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.695 3.369 1.452 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.877 4.323 1.350 1.00 0.00 C ATOM 199 CE1 TYR A 16 -3.000 2.547 0.385 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.191 3.503 0.283 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.249 2.617 -0.196 1.00 0.00 C ATOM 202 OH TYR A 16 -4.557 1.798 -1.258 1.00 0.00 O ATOM 0 H TYR A 16 -0.702 4.586 3.059 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.386 6.789 2.030 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.049 4.552 3.986 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.167 5.759 3.381 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.717 3.310 1.905 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.617 5.016 1.722 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.264 1.853 0.007 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.169 3.556 -0.173 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.980 2.018 -2.019 1.00 0.00 H new ATOM 212 N THR A 17 -2.650 7.976 4.309 1.00 0.00 N ATOM 213 CA THR A 17 -2.482 8.856 5.459 1.00 0.00 C ATOM 214 C THR A 17 -3.454 8.493 6.576 1.00 0.00 C ATOM 215 O THR A 17 -4.452 7.811 6.346 1.00 0.00 O ATOM 216 CB THR A 17 -2.691 10.332 5.072 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.086 10.599 4.895 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.939 10.667 3.792 1.00 0.00 C ATOM 0 H THR A 17 -3.440 8.213 3.708 1.00 0.00 H new ATOM 0 HA THR A 17 -1.460 8.722 5.813 1.00 0.00 H new ATOM 0 HB THR A 17 -2.302 10.955 5.877 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.211 11.540 4.651 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.101 11.715 3.538 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.874 10.490 3.939 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.303 10.037 2.981 1.00 0.00 H new ATOM 226 N ALA A 18 -3.155 8.953 7.786 1.00 0.00 N ATOM 227 CA ALA A 18 -4.004 8.679 8.939 1.00 0.00 C ATOM 228 C ALA A 18 -5.461 9.015 8.639 1.00 0.00 C ATOM 229 O ALA A 18 -6.368 8.566 9.340 1.00 0.00 O ATOM 230 CB ALA A 18 -3.518 9.460 10.151 1.00 0.00 C ATOM 0 H ALA A 18 -2.331 9.517 7.994 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.942 7.613 9.160 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.162 9.245 11.004 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.495 9.168 10.386 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.549 10.527 9.932 1.00 0.00 H new ATOM 236 N ASP A 19 -5.678 9.807 7.595 1.00 0.00 N ATOM 237 CA ASP A 19 -7.026 10.203 7.203 1.00 0.00 C ATOM 238 C ASP A 19 -7.685 9.120 6.356 1.00 0.00 C ATOM 239 O ASP A 19 -8.862 8.808 6.535 1.00 0.00 O ATOM 240 CB ASP A 19 -6.987 11.521 6.428 1.00 0.00 C ATOM 241 CG ASP A 19 -8.373 12.075 6.159 1.00 0.00 C ATOM 242 OD1 ASP A 19 -8.992 12.609 7.103 1.00 0.00 O ATOM 243 OD2 ASP A 19 -8.838 11.974 5.004 1.00 0.00 O ATOM 0 H ASP A 19 -4.938 10.188 7.005 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.617 10.340 8.109 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.409 12.254 6.991 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.470 11.367 5.481 1.00 0.00 H new ATOM 248 N GLY A 20 -6.919 8.550 5.430 1.00 0.00 N ATOM 249 CA GLY A 20 -7.447 7.509 4.568 1.00 0.00 C ATOM 250 C GLY A 20 -6.993 7.661 3.130 1.00 0.00 C ATOM 251 O GLY A 20 -6.916 6.681 2.389 1.00 0.00 O ATOM 0 H GLY A 20 -5.942 8.791 5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.132 6.536 4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.536 7.528 4.606 1.00 0.00 H new ATOM 255 N ILE A 21 -6.693 8.894 2.734 1.00 0.00 N ATOM 256 CA ILE A 21 -6.245 9.170 1.375 1.00 0.00 C ATOM 257 C ILE A 21 -4.983 8.382 1.040 1.00 0.00 C ATOM 258 O ILE A 21 -4.247 7.959 1.932 1.00 0.00 O ATOM 259 CB ILE A 21 -5.969 10.671 1.168 1.00 0.00 C ATOM 260 CG1 ILE A 21 -7.234 11.487 1.440 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.460 10.926 -0.244 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.955 12.921 1.832 1.00 0.00 C ATOM 0 H ILE A 21 -6.752 9.716 3.335 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.050 8.861 0.709 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.199 10.985 1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.861 11.478 0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.803 11.006 2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.269 11.991 -0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.536 10.370 -0.404 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.209 10.600 -0.965 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.897 13.440 2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.354 12.939 2.741 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.413 13.419 1.028 1.00 0.00 H new ATOM 274 N LYS A 22 -4.738 8.188 -0.251 1.00 0.00 N ATOM 275 CA LYS A 22 -3.564 7.453 -0.706 1.00 0.00 C ATOM 276 C LYS A 22 -2.709 8.313 -1.631 1.00 0.00 C ATOM 277 O LYS A 22 -3.230 9.098 -2.423 1.00 0.00 O ATOM 278 CB LYS A 22 -3.987 6.172 -1.428 1.00 0.00 C ATOM 279 CG LYS A 22 -2.889 5.568 -2.287 1.00 0.00 C ATOM 280 CD LYS A 22 -2.928 6.112 -3.705 1.00 0.00 C ATOM 281 CE LYS A 22 -4.090 5.530 -4.494 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.590 6.478 -5.528 1.00 0.00 N ATOM 0 H LYS A 22 -5.338 8.530 -1.002 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.969 7.190 0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.305 5.436 -0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.851 6.387 -2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.918 5.782 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.998 4.484 -2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.014 7.198 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.991 5.880 -4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.775 4.603 -4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.901 5.276 -3.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.490 6.127 -5.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.739 7.413 -5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.891 6.556 -6.294 1.00 0.00 H new ATOM 296 N TYR A 23 -1.393 8.157 -1.528 1.00 0.00 N ATOM 297 CA TYR A 23 -0.466 8.920 -2.355 1.00 0.00 C ATOM 298 C TYR A 23 0.636 8.022 -2.908 1.00 0.00 C ATOM 299 O TYR A 23 0.897 6.941 -2.379 1.00 0.00 O ATOM 300 CB TYR A 23 0.150 10.063 -1.546 1.00 0.00 C ATOM 301 CG TYR A 23 0.974 9.595 -0.368 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.369 9.244 0.832 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.358 9.506 -0.454 1.00 0.00 C ATOM 304 CE1 TYR A 23 1.117 8.817 1.912 1.00 0.00 C ATOM 305 CE2 TYR A 23 3.114 9.079 0.619 1.00 0.00 C ATOM 306 CZ TYR A 23 2.490 8.735 1.800 1.00 0.00 C ATOM 307 OH TYR A 23 3.240 8.310 2.873 1.00 0.00 O ATOM 0 H TYR A 23 -0.945 7.509 -0.880 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.025 9.337 -3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.779 10.664 -2.203 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.647 10.713 -1.186 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.705 9.306 0.922 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.851 9.776 -1.376 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.630 8.549 2.838 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.189 9.015 0.534 1.00 0.00 H new ATOM 0 HH TYR A 23 4.189 8.308 2.629 1.00 0.00 H new ATOM 317 N PHE A 24 1.280 8.477 -3.977 1.00 0.00 N ATOM 318 CA PHE A 24 2.355 7.716 -4.604 1.00 0.00 C ATOM 319 C PHE A 24 3.712 8.348 -4.311 1.00 0.00 C ATOM 320 O PHE A 24 3.926 9.532 -4.573 1.00 0.00 O ATOM 321 CB PHE A 24 2.134 7.632 -6.116 1.00 0.00 C ATOM 322 CG PHE A 24 0.823 7.007 -6.497 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.367 7.692 -6.308 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.779 5.735 -7.044 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.575 7.119 -6.657 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.426 5.157 -7.395 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.605 5.850 -7.202 1.00 0.00 C ATOM 0 H PHE A 24 1.077 9.369 -4.428 1.00 0.00 H new ATOM 0 HA PHE A 24 2.346 6.709 -4.186 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.185 8.635 -6.539 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.945 7.056 -6.562 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.350 8.685 -5.883 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.698 5.188 -7.198 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.495 7.663 -6.504 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.446 4.164 -7.820 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.548 5.401 -7.476 1.00 0.00 H new ATOM 337 N ILE A 25 4.624 7.551 -3.766 1.00 0.00 N ATOM 338 CA ILE A 25 5.960 8.031 -3.438 1.00 0.00 C ATOM 339 C ILE A 25 7.032 7.175 -4.105 1.00 0.00 C ATOM 340 O ILE A 25 6.969 5.947 -4.071 1.00 0.00 O ATOM 341 CB ILE A 25 6.198 8.038 -1.916 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.515 8.745 -1.587 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.204 6.617 -1.375 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.669 9.082 -0.120 1.00 0.00 C ATOM 0 H ILE A 25 4.462 6.569 -3.542 1.00 0.00 H new ATOM 0 HA ILE A 25 6.029 9.052 -3.813 1.00 0.00 H new ATOM 0 HB ILE A 25 5.385 8.585 -1.438 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.346 8.110 -1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.581 9.663 -2.171 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.373 6.638 -0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.244 6.145 -1.582 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.999 6.048 -1.856 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.625 9.581 0.040 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.859 9.742 0.189 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.635 8.166 0.469 1.00 0.00 H new ATOM 356 N ASN A 26 8.016 7.833 -4.708 1.00 0.00 N ATOM 357 CA ASN A 26 9.103 7.133 -5.382 1.00 0.00 C ATOM 358 C ASN A 26 10.384 7.193 -4.556 1.00 0.00 C ATOM 359 O ASN A 26 11.089 8.203 -4.556 1.00 0.00 O ATOM 360 CB ASN A 26 9.347 7.737 -6.767 1.00 0.00 C ATOM 361 CG ASN A 26 10.126 6.806 -7.675 1.00 0.00 C ATOM 362 OD1 ASN A 26 10.974 6.040 -7.218 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.840 6.868 -8.971 1.00 0.00 N ATOM 0 H ASN A 26 8.083 8.850 -4.744 1.00 0.00 H new ATOM 0 HA ASN A 26 8.813 6.088 -5.495 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.389 7.975 -7.230 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.891 8.675 -6.660 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.331 6.265 -9.631 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.129 7.518 -9.306 1.00 0.00 H new ATOM 370 N HIS A 27 10.681 6.104 -3.853 1.00 0.00 N ATOM 371 CA HIS A 27 11.878 6.033 -3.023 1.00 0.00 C ATOM 372 C HIS A 27 13.127 6.338 -3.843 1.00 0.00 C ATOM 373 O HIS A 27 14.032 7.032 -3.381 1.00 0.00 O ATOM 374 CB HIS A 27 11.998 4.649 -2.383 1.00 0.00 C ATOM 375 CG HIS A 27 11.151 4.479 -1.160 1.00 0.00 C ATOM 376 ND1 HIS A 27 11.276 5.275 -0.041 1.00 0.00 N ATOM 377 CD2 HIS A 27 10.161 3.598 -0.884 1.00 0.00 C ATOM 378 CE1 HIS A 27 10.401 4.890 0.871 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.711 3.874 0.384 1.00 0.00 N ATOM 0 H HIS A 27 10.109 5.259 -3.842 1.00 0.00 H new ATOM 0 HA HIS A 27 11.790 6.783 -2.237 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.718 3.893 -3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 27 13.040 4.468 -2.121 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.793 2.822 -1.539 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.272 5.331 1.848 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.966 3.376 0.870 1.00 0.00 H new ATOM 387 N VAL A 28 13.170 5.813 -5.064 1.00 0.00 N ATOM 388 CA VAL A 28 14.308 6.029 -5.949 1.00 0.00 C ATOM 389 C VAL A 28 14.770 7.481 -5.907 1.00 0.00 C ATOM 390 O VAL A 28 15.968 7.765 -5.912 1.00 0.00 O ATOM 391 CB VAL A 28 13.967 5.652 -7.404 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.163 5.893 -8.312 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.508 4.204 -7.485 1.00 0.00 C ATOM 0 H VAL A 28 12.430 5.235 -5.462 1.00 0.00 H new ATOM 0 HA VAL A 28 15.112 5.385 -5.593 1.00 0.00 H new ATOM 0 HB VAL A 28 13.149 6.288 -7.744 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.904 5.621 -9.335 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.441 6.946 -8.276 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.003 5.284 -7.977 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.271 3.955 -8.519 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.303 3.550 -7.127 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.620 4.069 -6.867 1.00 0.00 H new ATOM 403 N THR A 29 13.810 8.400 -5.864 1.00 0.00 N ATOM 404 CA THR A 29 14.117 9.824 -5.820 1.00 0.00 C ATOM 405 C THR A 29 13.326 10.525 -4.722 1.00 0.00 C ATOM 406 O THR A 29 13.081 11.729 -4.792 1.00 0.00 O ATOM 407 CB THR A 29 13.815 10.505 -7.169 1.00 0.00 C ATOM 408 OG1 THR A 29 12.505 10.141 -7.619 1.00 0.00 O ATOM 409 CG2 THR A 29 14.844 10.111 -8.217 1.00 0.00 C ATOM 0 H THR A 29 12.813 8.183 -5.859 1.00 0.00 H new ATOM 0 HA THR A 29 15.182 9.911 -5.607 1.00 0.00 H new ATOM 0 HB THR A 29 13.863 11.584 -7.024 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.840 10.722 -7.194 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.610 10.604 -9.160 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.836 10.416 -7.885 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.824 9.030 -8.358 1.00 0.00 H new ATOM 417 N GLN A 30 12.929 9.763 -3.707 1.00 0.00 N ATOM 418 CA GLN A 30 12.165 10.312 -2.593 1.00 0.00 C ATOM 419 C GLN A 30 11.202 11.392 -3.074 1.00 0.00 C ATOM 420 O GLN A 30 11.148 12.486 -2.512 1.00 0.00 O ATOM 421 CB GLN A 30 13.108 10.887 -1.535 1.00 0.00 C ATOM 422 CG GLN A 30 13.969 12.032 -2.045 1.00 0.00 C ATOM 423 CD GLN A 30 14.720 12.738 -0.933 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.963 12.164 0.129 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.093 13.989 -1.172 1.00 0.00 N ATOM 0 H GLN A 30 13.124 8.764 -3.634 1.00 0.00 H new ATOM 0 HA GLN A 30 11.583 9.503 -2.150 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.519 11.236 -0.687 1.00 0.00 H new ATOM 0 HB3 GLN A 30 13.756 10.092 -1.167 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.683 11.648 -2.774 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.338 12.752 -2.566 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.870 14.425 -2.067 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.602 14.514 -0.461 1.00 0.00 H new ATOM 434 N THR A 31 10.441 11.077 -4.118 1.00 0.00 N ATOM 435 CA THR A 31 9.480 12.021 -4.676 1.00 0.00 C ATOM 436 C THR A 31 8.060 11.684 -4.235 1.00 0.00 C ATOM 437 O THR A 31 7.624 10.537 -4.332 1.00 0.00 O ATOM 438 CB THR A 31 9.538 12.038 -6.215 1.00 0.00 C ATOM 439 OG1 THR A 31 10.901 12.031 -6.654 1.00 0.00 O ATOM 440 CG2 THR A 31 8.827 13.263 -6.770 1.00 0.00 C ATOM 0 H THR A 31 10.472 10.175 -4.594 1.00 0.00 H new ATOM 0 HA THR A 31 9.750 13.008 -4.299 1.00 0.00 H new ATOM 0 HB THR A 31 9.033 11.146 -6.586 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.496 12.065 -5.876 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.881 13.253 -7.859 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.783 13.250 -6.459 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.307 14.165 -6.391 1.00 0.00 H new ATOM 448 N THR A 32 7.341 12.692 -3.751 1.00 0.00 N ATOM 449 CA THR A 32 5.970 12.503 -3.296 1.00 0.00 C ATOM 450 C THR A 32 4.976 13.129 -4.268 1.00 0.00 C ATOM 451 O THR A 32 4.936 14.348 -4.430 1.00 0.00 O ATOM 452 CB THR A 32 5.754 13.111 -1.897 1.00 0.00 C ATOM 453 OG1 THR A 32 6.013 14.519 -1.929 1.00 0.00 O ATOM 454 CG2 THR A 32 6.661 12.446 -0.872 1.00 0.00 C ATOM 0 H THR A 32 7.686 13.648 -3.664 1.00 0.00 H new ATOM 0 HA THR A 32 5.799 11.428 -3.248 1.00 0.00 H new ATOM 0 HB THR A 32 4.717 12.940 -1.607 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.682 14.893 -2.772 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.491 12.892 0.108 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.441 11.379 -0.829 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.702 12.590 -1.160 1.00 0.00 H new ATOM 462 N SER A 33 4.175 12.286 -4.912 1.00 0.00 N ATOM 463 CA SER A 33 3.183 12.757 -5.871 1.00 0.00 C ATOM 464 C SER A 33 1.953 11.854 -5.868 1.00 0.00 C ATOM 465 O SER A 33 2.009 10.713 -5.410 1.00 0.00 O ATOM 466 CB SER A 33 3.786 12.812 -7.276 1.00 0.00 C ATOM 467 OG SER A 33 5.045 13.462 -7.265 1.00 0.00 O ATOM 0 H SER A 33 4.194 11.274 -4.787 1.00 0.00 H new ATOM 0 HA SER A 33 2.876 13.760 -5.576 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.899 11.801 -7.667 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.107 13.339 -7.946 1.00 0.00 H new ATOM 0 HG SER A 33 5.410 13.483 -8.174 1.00 0.00 H new ATOM 473 N TRP A 34 0.844 12.374 -6.383 1.00 0.00 N ATOM 474 CA TRP A 34 -0.400 11.615 -6.440 1.00 0.00 C ATOM 475 C TRP A 34 -0.779 11.298 -7.882 1.00 0.00 C ATOM 476 O TRP A 34 -1.406 12.112 -8.562 1.00 0.00 O ATOM 477 CB TRP A 34 -1.528 12.395 -5.763 1.00 0.00 C ATOM 478 CG TRP A 34 -1.053 13.284 -4.653 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.237 14.373 -4.768 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.365 13.158 -3.261 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.022 14.931 -3.531 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.703 14.205 -2.591 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.139 12.264 -2.517 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.793 14.380 -1.212 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.227 12.439 -1.149 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.558 13.490 -0.508 1.00 0.00 C ATOM 0 H TRP A 34 0.781 13.317 -6.767 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.248 10.675 -5.909 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.040 13.001 -6.510 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.260 11.691 -5.367 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.178 14.741 -5.695 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.552 15.753 -3.343 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.659 11.451 -3.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.277 15.189 -0.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.822 11.754 -0.564 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.648 13.600 0.563 1.00 0.00 H new ATOM 497 N ILE A 35 -0.395 10.113 -8.344 1.00 0.00 N ATOM 498 CA ILE A 35 -0.697 9.690 -9.705 1.00 0.00 C ATOM 499 C ILE A 35 -0.722 8.169 -9.816 1.00 0.00 C ATOM 500 O ILE A 35 -0.361 7.461 -8.875 1.00 0.00 O ATOM 501 CB ILE A 35 0.329 10.249 -10.709 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.753 9.987 -10.214 1.00 0.00 C ATOM 503 CG2 ILE A 35 0.102 11.738 -10.924 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.795 10.054 -11.309 1.00 0.00 C ATOM 0 H ILE A 35 0.126 9.429 -7.795 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.683 10.086 -9.946 1.00 0.00 H new ATOM 0 HB ILE A 35 0.197 9.740 -11.664 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.001 10.716 -9.443 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.791 9.003 -9.747 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.835 12.119 -11.636 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.902 11.900 -11.315 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.211 12.263 -9.975 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.780 9.858 -10.886 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.572 9.306 -12.070 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.785 11.046 -11.761 1.00 0.00 H new ATOM 516 N HIS A 36 -1.149 7.672 -10.972 1.00 0.00 N ATOM 517 CA HIS A 36 -1.219 6.234 -11.207 1.00 0.00 C ATOM 518 C HIS A 36 -0.271 5.820 -12.328 1.00 0.00 C ATOM 519 O HIS A 36 -0.647 5.750 -13.498 1.00 0.00 O ATOM 520 CB HIS A 36 -2.650 5.822 -11.555 1.00 0.00 C ATOM 521 CG HIS A 36 -2.928 4.369 -11.324 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.824 3.770 -10.086 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.310 3.393 -12.180 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.128 2.489 -10.191 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.427 2.235 -11.452 1.00 0.00 N ATOM 0 H HIS A 36 -1.452 8.243 -11.761 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.915 5.726 -10.292 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.345 6.415 -10.961 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.843 6.059 -12.601 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.489 3.504 -13.239 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.131 1.772 -9.384 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.701 1.326 -11.825 1.00 0.00 H new ATOM 533 N PRO A 37 0.990 5.539 -11.964 1.00 0.00 N ATOM 534 CA PRO A 37 2.018 5.128 -12.925 1.00 0.00 C ATOM 535 C PRO A 37 1.764 3.731 -13.483 1.00 0.00 C ATOM 536 O PRO A 37 2.528 3.234 -14.310 1.00 0.00 O ATOM 537 CB PRO A 37 3.305 5.147 -12.097 1.00 0.00 C ATOM 538 CG PRO A 37 2.854 4.941 -10.692 1.00 0.00 C ATOM 539 CD PRO A 37 1.508 5.602 -10.587 1.00 0.00 C ATOM 0 HA PRO A 37 2.046 5.782 -13.797 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.990 4.360 -12.412 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.834 6.094 -12.208 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.787 3.879 -10.456 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.560 5.380 -9.987 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.856 5.078 -9.888 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.591 6.630 -10.235 1.00 0.00 H new