USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 120:sc= -0.292 USER MOD Single : A 5 ASN : amide:sc= -3.24 K(o=-3.2,f=-4!) USER MOD Single : A 8 HIS : no HD1:sc= 0.0472 K(o=0.047,f=-0.75) USER MOD Single : A 9 SER OG : rot -50:sc= 0.129 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.19 K(o=-0.19,f=-1.6!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0996 X(o=-0.1,f=-0.054) USER MOD Single : A 31 ASN : amide:sc= 0.00604 X(o=0.006,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 4.311 -3.813 -0.138 1.00 24.32 N ATOM 24 CA TYR A 2 4.319 -5.168 -0.677 1.00 24.12 C ATOM 25 C TYR A 2 5.559 -5.406 -1.533 1.00 63.42 C ATOM 26 O TYR A 2 6.515 -6.049 -1.097 1.00 51.21 O ATOM 27 CB TYR A 2 3.058 -5.417 -1.505 1.00 61.34 C ATOM 28 CG TYR A 2 1.801 -5.535 -0.674 1.00 13.41 C ATOM 29 CD1 TYR A 2 1.769 -6.332 0.464 1.00 51.50 C ATOM 30 CD2 TYR A 2 0.644 -4.850 -1.026 1.00 45.34 C ATOM 31 CE1 TYR A 2 0.622 -6.442 1.226 1.00 22.45 C ATOM 32 CE2 TYR A 2 -0.506 -4.954 -0.269 1.00 52.51 C ATOM 33 CZ TYR A 2 -0.512 -5.751 0.856 1.00 35.22 C ATOM 34 OH TYR A 2 -1.657 -5.858 1.612 1.00 31.34 O ATOM 0 HA TYR A 2 4.339 -5.865 0.161 1.00 24.12 H new ATOM 0 HB2 TYR A 2 2.936 -4.603 -2.219 1.00 61.34 H new ATOM 0 HB3 TYR A 2 3.188 -6.332 -2.083 1.00 61.34 H new ATOM 0 HD1 TYR A 2 2.656 -6.874 0.758 1.00 51.50 H new ATOM 0 HD2 TYR A 2 0.645 -4.225 -1.907 1.00 45.34 H new ATOM 0 HE1 TYR A 2 0.614 -7.066 2.107 1.00 22.45 H new ATOM 0 HE2 TYR A 2 -1.396 -4.414 -0.557 1.00 52.51 H new ATOM 0 HH TYR A 2 -2.364 -5.307 1.215 1.00 31.34 H new ATOM 44 N TYR A 3 5.536 -4.884 -2.754 1.00 42.40 N ATOM 45 CA TYR A 3 6.657 -5.040 -3.674 1.00 13.12 C ATOM 46 C TYR A 3 7.617 -3.859 -3.568 1.00 52.15 C ATOM 47 O TYR A 3 8.422 -3.617 -4.466 1.00 44.03 O ATOM 48 CB TYR A 3 6.150 -5.173 -5.111 1.00 14.43 C ATOM 49 CG TYR A 3 5.684 -3.866 -5.712 1.00 13.34 C ATOM 50 CD1 TYR A 3 4.449 -3.325 -5.376 1.00 74.12 C ATOM 51 CD2 TYR A 3 6.480 -3.171 -6.614 1.00 55.22 C ATOM 52 CE1 TYR A 3 4.019 -2.132 -5.923 1.00 52.24 C ATOM 53 CE2 TYR A 3 6.058 -1.976 -7.165 1.00 64.03 C ATOM 54 CZ TYR A 3 4.827 -1.461 -6.817 1.00 42.12 C ATOM 55 OH TYR A 3 4.403 -0.271 -7.363 1.00 63.23 O ATOM 0 H TYR A 3 4.753 -4.349 -3.130 1.00 42.40 H new ATOM 0 HA TYR A 3 7.195 -5.948 -3.401 1.00 13.12 H new ATOM 0 HB2 TYR A 3 6.946 -5.585 -5.731 1.00 14.43 H new ATOM 0 HB3 TYR A 3 5.327 -5.887 -5.132 1.00 14.43 H new ATOM 0 HD1 TYR A 3 3.814 -3.847 -4.675 1.00 74.12 H new ATOM 0 HD2 TYR A 3 7.445 -3.571 -6.889 1.00 55.22 H new ATOM 0 HE1 TYR A 3 3.055 -1.727 -5.652 1.00 52.24 H new ATOM 0 HE2 TYR A 3 6.689 -1.448 -7.865 1.00 64.03 H new ATOM 0 HH TYR A 3 5.034 0.441 -7.127 1.00 63.23 H new ATOM 65 N GLY A 4 7.524 -3.126 -2.463 1.00 25.23 N ATOM 66 CA GLY A 4 8.390 -1.979 -2.258 1.00 60.43 C ATOM 67 C GLY A 4 7.876 -0.734 -2.954 1.00 25.24 C ATOM 68 O GLY A 4 8.593 0.259 -3.071 1.00 14.21 O ATOM 0 H GLY A 4 6.865 -3.306 -1.706 1.00 25.23 H new ATOM 0 HA2 GLY A 4 8.482 -1.783 -1.190 1.00 60.43 H new ATOM 0 HA3 GLY A 4 9.389 -2.211 -2.626 1.00 60.43 H new ATOM 72 N ASN A 5 6.632 -0.788 -3.418 1.00 1.15 N ATOM 73 CA ASN A 5 6.024 0.344 -4.107 1.00 40.13 C ATOM 74 C ASN A 5 7.019 0.999 -5.061 1.00 22.35 C ATOM 75 O ASN A 5 7.071 2.222 -5.176 1.00 43.32 O ATOM 76 CB ASN A 5 5.518 1.373 -3.094 1.00 42.35 C ATOM 77 CG ASN A 5 6.633 1.932 -2.232 1.00 45.21 C ATOM 78 OD1 ASN A 5 7.047 1.311 -1.253 1.00 64.55 O ATOM 79 ND2 ASN A 5 7.125 3.112 -2.593 1.00 23.14 N ATOM 0 H ASN A 5 6.025 -1.603 -3.329 1.00 1.15 H new ATOM 0 HA ASN A 5 5.181 -0.028 -4.689 1.00 40.13 H new ATOM 0 HB2 ASN A 5 5.028 2.190 -3.624 1.00 42.35 H new ATOM 0 HB3 ASN A 5 4.766 0.910 -2.455 1.00 42.35 H new ATOM 0 HD21 ASN A 5 7.876 3.539 -2.051 1.00 23.14 H new ATOM 0 HD22 ASN A 5 6.751 3.591 -3.412 1.00 23.14 H new ATOM 86 N GLY A 6 7.808 0.173 -5.743 1.00 10.55 N ATOM 87 CA GLY A 6 8.791 0.690 -6.677 1.00 74.13 C ATOM 88 C GLY A 6 8.691 0.038 -8.042 1.00 63.30 C ATOM 89 O GLY A 6 9.250 -1.036 -8.267 1.00 40.03 O ATOM 0 H GLY A 6 7.784 -0.844 -5.665 1.00 10.55 H new ATOM 0 HA2 GLY A 6 8.658 1.767 -6.781 1.00 74.13 H new ATOM 0 HA3 GLY A 6 9.791 0.530 -6.273 1.00 74.13 H new ATOM 93 N VAL A 7 7.977 0.687 -8.956 1.00 34.42 N ATOM 94 CA VAL A 7 7.805 0.163 -10.306 1.00 21.03 C ATOM 95 C VAL A 7 9.064 0.372 -11.140 1.00 55.44 C ATOM 96 O VAL A 7 9.316 -0.360 -12.097 1.00 61.43 O ATOM 97 CB VAL A 7 6.613 0.828 -11.019 1.00 11.34 C ATOM 98 CG1 VAL A 7 5.305 0.447 -10.342 1.00 22.51 C ATOM 99 CG2 VAL A 7 6.786 2.339 -11.048 1.00 41.32 C ATOM 0 H VAL A 7 7.508 1.577 -8.786 1.00 34.42 H new ATOM 0 HA VAL A 7 7.610 -0.905 -10.209 1.00 21.03 H new ATOM 0 HB VAL A 7 6.581 0.468 -12.047 1.00 11.34 H new ATOM 0 HG11 VAL A 7 4.474 0.926 -10.860 1.00 22.51 H new ATOM 0 HG12 VAL A 7 5.179 -0.635 -10.377 1.00 22.51 H new ATOM 0 HG13 VAL A 7 5.324 0.776 -9.303 1.00 22.51 H new ATOM 0 HG21 VAL A 7 5.935 2.793 -11.555 1.00 41.32 H new ATOM 0 HG22 VAL A 7 6.845 2.718 -10.028 1.00 41.32 H new ATOM 0 HG23 VAL A 7 7.703 2.590 -11.582 1.00 41.32 H new ATOM 109 N HIS A 8 9.851 1.378 -10.771 1.00 63.44 N ATOM 110 CA HIS A 8 11.086 1.684 -11.486 1.00 34.52 C ATOM 111 C HIS A 8 12.173 0.667 -11.151 1.00 60.25 C ATOM 112 O HIS A 8 11.908 -0.355 -10.518 1.00 54.13 O ATOM 113 CB HIS A 8 11.565 3.093 -11.138 1.00 51.22 C ATOM 114 CG HIS A 8 10.493 4.134 -11.244 1.00 72.53 C ATOM 115 ND1 HIS A 8 9.601 4.401 -10.228 1.00 14.24 N ATOM 116 CD2 HIS A 8 10.173 4.976 -12.255 1.00 23.24 C ATOM 117 CE1 HIS A 8 8.778 5.362 -10.609 1.00 34.24 C ATOM 118 NE2 HIS A 8 9.104 5.728 -11.835 1.00 2.32 N ATOM 0 H HIS A 8 9.656 1.995 -9.982 1.00 63.44 H new ATOM 0 HA HIS A 8 10.881 1.632 -12.555 1.00 34.52 H new ATOM 0 HB2 HIS A 8 11.960 3.093 -10.122 1.00 51.22 H new ATOM 0 HB3 HIS A 8 12.388 3.362 -11.800 1.00 51.22 H new ATOM 0 HD2 HIS A 8 10.667 5.043 -13.213 1.00 23.24 H new ATOM 0 HE1 HIS A 8 7.975 5.777 -10.018 1.00 34.24 H new ATOM 0 HE2 HIS A 8 8.637 6.452 -12.381 1.00 2.32 H new ATOM 126 N SER A 9 13.397 0.954 -11.582 1.00 24.11 N ATOM 127 CA SER A 9 14.524 0.062 -11.332 1.00 40.43 C ATOM 128 C SER A 9 14.322 -1.278 -12.033 1.00 42.43 C ATOM 129 O SER A 9 14.836 -2.306 -11.593 1.00 21.51 O ATOM 130 CB SER A 9 14.704 -0.158 -9.829 1.00 41.30 C ATOM 131 OG SER A 9 16.002 -0.646 -9.537 1.00 72.40 O ATOM 0 H SER A 9 13.634 1.797 -12.106 1.00 24.11 H new ATOM 0 HA SER A 9 15.422 0.531 -11.733 1.00 40.43 H new ATOM 0 HB2 SER A 9 14.537 0.779 -9.298 1.00 41.30 H new ATOM 0 HB3 SER A 9 13.957 -0.866 -9.470 1.00 41.30 H new ATOM 0 HG SER A 9 16.204 -1.407 -10.121 1.00 72.40 H new ATOM 137 N THR A 10 13.569 -1.258 -13.129 1.00 2.21 N ATOM 138 CA THR A 10 13.297 -2.470 -13.891 1.00 43.44 C ATOM 139 C THR A 10 14.572 -3.021 -14.521 1.00 54.51 C ATOM 140 O THR A 10 14.674 -4.216 -14.797 1.00 31.15 O ATOM 141 CB THR A 10 12.259 -2.214 -15.000 1.00 61.53 C ATOM 142 OG1 THR A 10 12.740 -1.210 -15.900 1.00 41.31 O ATOM 143 CG2 THR A 10 10.929 -1.776 -14.406 1.00 3.40 C ATOM 0 H THR A 10 13.137 -0.415 -13.508 1.00 2.21 H new ATOM 0 HA THR A 10 12.896 -3.202 -13.190 1.00 43.44 H new ATOM 0 HB THR A 10 12.106 -3.145 -15.545 1.00 61.53 H new ATOM 0 HG1 THR A 10 12.075 -1.055 -16.603 1.00 41.31 H new ATOM 0 HG21 THR A 10 10.212 -1.601 -15.208 1.00 3.40 H new ATOM 0 HG22 THR A 10 10.551 -2.556 -13.745 1.00 3.40 H new ATOM 0 HG23 THR A 10 11.069 -0.856 -13.838 1.00 3.40 H new ATOM 151 N LYS A 11 15.542 -2.142 -14.746 1.00 43.35 N ATOM 152 CA LYS A 11 16.812 -2.540 -15.342 1.00 43.32 C ATOM 153 C LYS A 11 17.468 -3.654 -14.532 1.00 75.04 C ATOM 154 O LYS A 11 17.991 -4.616 -15.094 1.00 20.55 O ATOM 155 CB LYS A 11 17.756 -1.338 -15.433 1.00 34.14 C ATOM 156 CG LYS A 11 19.113 -1.674 -16.026 1.00 0.34 C ATOM 157 CD LYS A 11 19.927 -0.420 -16.301 1.00 34.31 C ATOM 158 CE LYS A 11 21.317 -0.760 -16.815 1.00 23.12 C ATOM 159 NZ LYS A 11 22.212 0.430 -16.823 1.00 12.41 N ATOM 0 H LYS A 11 15.473 -1.149 -14.525 1.00 43.35 H new ATOM 0 HA LYS A 11 16.612 -2.914 -16.346 1.00 43.32 H new ATOM 0 HB2 LYS A 11 17.286 -0.563 -16.038 1.00 34.14 H new ATOM 0 HB3 LYS A 11 17.898 -0.922 -14.436 1.00 34.14 H new ATOM 0 HG2 LYS A 11 19.660 -2.321 -15.341 1.00 0.34 H new ATOM 0 HG3 LYS A 11 18.978 -2.232 -16.953 1.00 0.34 H new ATOM 0 HD2 LYS A 11 19.408 0.199 -17.033 1.00 34.31 H new ATOM 0 HD3 LYS A 11 20.010 0.169 -15.388 1.00 34.31 H new ATOM 0 HE2 LYS A 11 21.754 -1.539 -16.191 1.00 23.12 H new ATOM 0 HE3 LYS A 11 21.242 -1.165 -17.824 1.00 23.12 H new ATOM 0 HZ1 LYS A 11 23.150 0.157 -17.180 1.00 12.41 H new ATOM 0 HZ2 LYS A 11 21.808 1.164 -17.439 1.00 12.41 H new ATOM 0 HZ3 LYS A 11 22.304 0.801 -15.856 1.00 12.41 H new ATOM 173 N SER A 12 17.434 -3.517 -13.211 1.00 34.53 N ATOM 174 CA SER A 12 18.026 -4.512 -12.324 1.00 43.20 C ATOM 175 C SER A 12 17.336 -5.863 -12.484 1.00 42.05 C ATOM 176 O SER A 12 17.932 -6.910 -12.236 1.00 33.32 O ATOM 177 CB SER A 12 17.933 -4.049 -10.869 1.00 4.51 C ATOM 178 OG SER A 12 18.551 -4.979 -9.997 1.00 24.00 O ATOM 0 H SER A 12 17.003 -2.727 -12.731 1.00 34.53 H new ATOM 0 HA SER A 12 19.075 -4.625 -12.596 1.00 43.20 H new ATOM 0 HB2 SER A 12 18.410 -3.074 -10.763 1.00 4.51 H new ATOM 0 HB3 SER A 12 16.887 -3.924 -10.590 1.00 4.51 H new ATOM 0 HG SER A 12 18.479 -4.659 -9.073 1.00 24.00 H new ATOM 184 N GLY A 13 16.074 -5.830 -12.903 1.00 24.25 N ATOM 185 CA GLY A 13 15.323 -7.057 -13.089 1.00 74.43 C ATOM 186 C GLY A 13 13.825 -6.839 -13.002 1.00 2.01 C ATOM 187 O GLY A 13 13.334 -6.232 -12.050 1.00 41.45 O ATOM 0 H GLY A 13 15.559 -4.976 -13.117 1.00 24.25 H new ATOM 0 HA2 GLY A 13 15.569 -7.486 -14.060 1.00 74.43 H new ATOM 0 HA3 GLY A 13 15.626 -7.783 -12.334 1.00 74.43 H new ATOM 191 N SER A 14 13.097 -7.334 -13.998 1.00 4.10 N ATOM 192 CA SER A 14 11.647 -7.185 -14.032 1.00 42.25 C ATOM 193 C SER A 14 10.989 -8.017 -12.936 1.00 3.43 C ATOM 194 O SER A 14 10.424 -7.475 -11.986 1.00 31.44 O ATOM 195 CB SER A 14 11.103 -7.602 -15.400 1.00 51.42 C ATOM 196 OG SER A 14 9.689 -7.512 -15.435 1.00 41.13 O ATOM 0 H SER A 14 13.488 -7.842 -14.792 1.00 4.10 H new ATOM 0 HA SER A 14 11.410 -6.135 -13.858 1.00 42.25 H new ATOM 0 HB2 SER A 14 11.530 -6.965 -16.174 1.00 51.42 H new ATOM 0 HB3 SER A 14 11.411 -8.624 -15.621 1.00 51.42 H new ATOM 0 HG SER A 14 9.366 -7.782 -16.320 1.00 41.13 H new ATOM 202 N SER A 15 11.068 -9.336 -13.075 1.00 32.21 N ATOM 203 CA SER A 15 10.477 -10.244 -12.099 1.00 22.32 C ATOM 204 C SER A 15 11.329 -10.312 -10.835 1.00 20.11 C ATOM 205 O SER A 15 10.826 -10.597 -9.748 1.00 23.30 O ATOM 206 CB SER A 15 10.323 -11.643 -12.700 1.00 5.14 C ATOM 207 OG SER A 15 9.209 -12.318 -12.142 1.00 42.20 O ATOM 0 H SER A 15 11.535 -9.800 -13.854 1.00 32.21 H new ATOM 0 HA SER A 15 9.492 -9.861 -11.832 1.00 22.32 H new ATOM 0 HB2 SER A 15 10.202 -11.567 -13.781 1.00 5.14 H new ATOM 0 HB3 SER A 15 11.230 -12.221 -12.521 1.00 5.14 H new ATOM 0 HG SER A 15 9.131 -13.209 -12.543 1.00 42.20 H new ATOM 213 N VAL A 16 12.623 -10.048 -10.986 1.00 50.21 N ATOM 214 CA VAL A 16 13.546 -10.077 -9.858 1.00 22.40 C ATOM 215 C VAL A 16 13.274 -8.928 -8.895 1.00 12.43 C ATOM 216 O VAL A 16 13.530 -9.035 -7.696 1.00 51.33 O ATOM 217 CB VAL A 16 15.011 -10.002 -10.329 1.00 53.01 C ATOM 218 CG1 VAL A 16 15.960 -10.196 -9.156 1.00 73.34 C ATOM 219 CG2 VAL A 16 15.274 -11.034 -11.416 1.00 2.44 C ATOM 0 H VAL A 16 13.056 -9.812 -11.879 1.00 50.21 H new ATOM 0 HA VAL A 16 13.386 -11.024 -9.343 1.00 22.40 H new ATOM 0 HB VAL A 16 15.190 -9.012 -10.749 1.00 53.01 H new ATOM 0 HG11 VAL A 16 16.990 -10.140 -9.508 1.00 73.34 H new ATOM 0 HG12 VAL A 16 15.787 -9.416 -8.415 1.00 73.34 H new ATOM 0 HG13 VAL A 16 15.784 -11.172 -8.703 1.00 73.34 H new ATOM 0 HG21 VAL A 16 16.313 -10.967 -11.737 1.00 2.44 H new ATOM 0 HG22 VAL A 16 15.078 -12.032 -11.025 1.00 2.44 H new ATOM 0 HG23 VAL A 16 14.619 -10.843 -12.266 1.00 2.44 H new ATOM 229 N ASN A 17 12.752 -7.827 -9.428 1.00 23.34 N ATOM 230 CA ASN A 17 12.445 -6.656 -8.615 1.00 33.22 C ATOM 231 C ASN A 17 11.245 -6.922 -7.710 1.00 40.53 C ATOM 232 O ASN A 17 11.288 -6.651 -6.510 1.00 61.41 O ATOM 233 CB ASN A 17 12.165 -5.447 -9.510 1.00 61.30 C ATOM 234 CG ASN A 17 11.582 -4.279 -8.739 1.00 31.23 C ATOM 235 OD1 ASN A 17 11.765 -4.168 -7.526 1.00 74.33 O ATOM 236 ND2 ASN A 17 10.875 -3.401 -9.440 1.00 41.24 N ATOM 0 H ASN A 17 12.533 -7.722 -10.419 1.00 23.34 H new ATOM 0 HA ASN A 17 13.311 -6.442 -7.988 1.00 33.22 H new ATOM 0 HB2 ASN A 17 13.091 -5.134 -9.993 1.00 61.30 H new ATOM 0 HB3 ASN A 17 11.474 -5.737 -10.302 1.00 61.30 H new ATOM 0 HD21 ASN A 17 10.458 -2.595 -8.975 1.00 41.24 H new ATOM 0 HD22 ASN A 17 10.749 -3.533 -10.444 1.00 41.24 H new ATOM 243 N TRP A 18 10.177 -7.452 -8.295 1.00 30.25 N ATOM 244 CA TRP A 18 8.965 -7.755 -7.541 1.00 42.12 C ATOM 245 C TRP A 18 9.259 -8.731 -6.407 1.00 11.51 C ATOM 246 O TRP A 18 8.740 -8.585 -5.301 1.00 25.22 O ATOM 247 CB TRP A 18 7.896 -8.337 -8.468 1.00 24.25 C ATOM 248 CG TRP A 18 7.778 -7.607 -9.771 1.00 11.21 C ATOM 249 CD1 TRP A 18 7.696 -8.161 -11.016 1.00 42.14 C ATOM 250 CD2 TRP A 18 7.730 -6.188 -9.957 1.00 10.02 C ATOM 251 NE1 TRP A 18 7.600 -7.172 -11.966 1.00 3.15 N ATOM 252 CE2 TRP A 18 7.618 -5.953 -11.341 1.00 50.22 C ATOM 253 CE3 TRP A 18 7.769 -5.094 -9.089 1.00 14.42 C ATOM 254 CZ2 TRP A 18 7.546 -4.669 -11.874 1.00 51.33 C ATOM 255 CZ3 TRP A 18 7.697 -3.820 -9.620 1.00 2.35 C ATOM 256 CH2 TRP A 18 7.586 -3.616 -11.001 1.00 41.44 C ATOM 0 H TRP A 18 10.125 -7.681 -9.288 1.00 30.25 H new ATOM 0 HA TRP A 18 8.594 -6.826 -7.108 1.00 42.12 H new ATOM 0 HB2 TRP A 18 8.128 -9.384 -8.666 1.00 24.25 H new ATOM 0 HB3 TRP A 18 6.933 -8.315 -7.959 1.00 24.25 H new ATOM 0 HD1 TRP A 18 7.705 -9.221 -11.224 1.00 42.14 H new ATOM 0 HE1 TRP A 18 7.527 -7.321 -12.972 1.00 3.15 H new ATOM 0 HE3 TRP A 18 7.854 -5.241 -8.022 1.00 14.42 H new ATOM 0 HZ2 TRP A 18 7.462 -4.510 -12.939 1.00 51.33 H new ATOM 0 HZ3 TRP A 18 7.727 -2.967 -8.958 1.00 2.35 H new ATOM 0 HH2 TRP A 18 7.531 -2.608 -11.385 1.00 41.44 H new ATOM 267 N GLY A 19 10.094 -9.726 -6.689 1.00 44.31 N ATOM 268 CA GLY A 19 10.442 -10.711 -5.681 1.00 41.55 C ATOM 269 C GLY A 19 11.454 -10.185 -4.682 1.00 74.31 C ATOM 270 O GLY A 19 11.352 -10.456 -3.486 1.00 73.42 O ATOM 0 H GLY A 19 10.536 -9.868 -7.597 1.00 44.31 H new ATOM 0 HA2 GLY A 19 9.540 -11.019 -5.152 1.00 41.55 H new ATOM 0 HA3 GLY A 19 10.845 -11.599 -6.169 1.00 41.55 H new ATOM 274 N GLU A 20 12.433 -9.433 -5.174 1.00 2.14 N ATOM 275 CA GLU A 20 13.469 -8.871 -4.314 1.00 73.12 C ATOM 276 C GLU A 20 12.852 -8.067 -3.173 1.00 73.41 C ATOM 277 O GLU A 20 13.440 -7.942 -2.100 1.00 11.35 O ATOM 278 CB GLU A 20 14.411 -7.982 -5.128 1.00 12.50 C ATOM 279 CG GLU A 20 15.612 -8.722 -5.691 1.00 4.03 C ATOM 280 CD GLU A 20 16.395 -7.891 -6.689 1.00 11.23 C ATOM 281 OE1 GLU A 20 15.764 -7.291 -7.585 1.00 30.35 O ATOM 282 OE2 GLU A 20 17.637 -7.840 -6.575 1.00 3.25 O ATOM 0 H GLU A 20 12.531 -9.199 -6.162 1.00 2.14 H new ATOM 0 HA GLU A 20 14.038 -9.697 -3.887 1.00 73.12 H new ATOM 0 HB2 GLU A 20 13.853 -7.533 -5.950 1.00 12.50 H new ATOM 0 HB3 GLU A 20 14.761 -7.165 -4.497 1.00 12.50 H new ATOM 0 HG2 GLU A 20 16.270 -9.015 -4.873 1.00 4.03 H new ATOM 0 HG3 GLU A 20 15.275 -9.640 -6.173 1.00 4.03 H new ATOM 289 N ALA A 21 11.663 -7.525 -3.415 1.00 13.04 N ATOM 290 CA ALA A 21 10.965 -6.735 -2.408 1.00 51.20 C ATOM 291 C ALA A 21 10.540 -7.601 -1.228 1.00 33.55 C ATOM 292 O ALA A 21 10.937 -7.355 -0.089 1.00 23.14 O ATOM 293 CB ALA A 21 9.755 -6.047 -3.023 1.00 1.43 C ATOM 0 H ALA A 21 11.163 -7.618 -4.299 1.00 13.04 H new ATOM 0 HA ALA A 21 11.653 -5.975 -2.038 1.00 51.20 H new ATOM 0 HB1 ALA A 21 9.243 -5.461 -2.260 1.00 1.43 H new ATOM 0 HB2 ALA A 21 10.081 -5.389 -3.828 1.00 1.43 H new ATOM 0 HB3 ALA A 21 9.073 -6.798 -3.422 1.00 1.43 H new ATOM 299 N PHE A 22 9.729 -8.617 -1.507 1.00 11.35 N ATOM 300 CA PHE A 22 9.248 -9.519 -0.467 1.00 22.22 C ATOM 301 C PHE A 22 10.390 -10.363 0.091 1.00 23.33 C ATOM 302 O PHE A 22 10.355 -10.789 1.246 1.00 43.22 O ATOM 303 CB PHE A 22 8.150 -10.429 -1.020 1.00 35.32 C ATOM 304 CG PHE A 22 7.023 -9.680 -1.673 1.00 65.44 C ATOM 305 CD1 PHE A 22 5.995 -9.148 -0.913 1.00 74.12 C ATOM 306 CD2 PHE A 22 6.994 -9.508 -3.048 1.00 20.41 C ATOM 307 CE1 PHE A 22 4.957 -8.459 -1.512 1.00 71.43 C ATOM 308 CE2 PHE A 22 5.959 -8.820 -3.653 1.00 21.13 C ATOM 309 CZ PHE A 22 4.940 -8.294 -2.884 1.00 33.15 C ATOM 0 H PHE A 22 9.391 -8.836 -2.444 1.00 11.35 H new ATOM 0 HA PHE A 22 8.837 -8.915 0.342 1.00 22.22 H new ATOM 0 HB2 PHE A 22 8.588 -11.115 -1.745 1.00 35.32 H new ATOM 0 HB3 PHE A 22 7.750 -11.037 -0.208 1.00 35.32 H new ATOM 0 HD1 PHE A 22 6.004 -9.273 0.160 1.00 74.12 H new ATOM 0 HD2 PHE A 22 7.789 -9.916 -3.654 1.00 20.41 H new ATOM 0 HE1 PHE A 22 4.160 -8.050 -0.908 1.00 71.43 H new ATOM 0 HE2 PHE A 22 5.947 -8.694 -4.726 1.00 21.13 H new ATOM 0 HZ PHE A 22 4.131 -7.755 -3.354 1.00 33.15 H new ATOM 319 N SER A 23 11.402 -10.602 -0.738 1.00 12.25 N ATOM 320 CA SER A 23 12.553 -11.399 -0.329 1.00 51.55 C ATOM 321 C SER A 23 13.263 -10.758 0.859 1.00 2.30 C ATOM 322 O SER A 23 13.697 -11.446 1.782 1.00 34.51 O ATOM 323 CB SER A 23 13.529 -11.558 -1.496 1.00 43.45 C ATOM 324 OG SER A 23 14.843 -11.815 -1.031 1.00 73.01 O ATOM 0 H SER A 23 11.448 -10.255 -1.696 1.00 12.25 H new ATOM 0 HA SER A 23 12.194 -12.383 -0.027 1.00 51.55 H new ATOM 0 HB2 SER A 23 13.201 -12.375 -2.139 1.00 43.45 H new ATOM 0 HB3 SER A 23 13.525 -10.653 -2.103 1.00 43.45 H new ATOM 0 HG SER A 23 15.447 -11.914 -1.796 1.00 73.01 H new ATOM 330 N ALA A 24 13.378 -9.434 0.828 1.00 65.11 N ATOM 331 CA ALA A 24 14.034 -8.699 1.902 1.00 10.14 C ATOM 332 C ALA A 24 13.268 -8.844 3.213 1.00 4.32 C ATOM 333 O ALA A 24 13.858 -9.098 4.263 1.00 74.12 O ATOM 334 CB ALA A 24 14.172 -7.230 1.529 1.00 24.42 C ATOM 0 H ALA A 24 13.025 -8.849 0.071 1.00 65.11 H new ATOM 0 HA ALA A 24 15.029 -9.121 2.043 1.00 10.14 H new ATOM 0 HB1 ALA A 24 14.664 -6.693 2.340 1.00 24.42 H new ATOM 0 HB2 ALA A 24 14.768 -7.140 0.621 1.00 24.42 H new ATOM 0 HB3 ALA A 24 13.184 -6.804 1.358 1.00 24.42 H new ATOM 340 N GLY A 25 11.951 -8.679 3.145 1.00 13.02 N ATOM 341 CA GLY A 25 11.126 -8.794 4.334 1.00 63.31 C ATOM 342 C GLY A 25 11.235 -10.159 4.984 1.00 34.14 C ATOM 343 O GLY A 25 11.133 -10.283 6.205 1.00 4.01 O ATOM 0 H GLY A 25 11.440 -8.468 2.288 1.00 13.02 H new ATOM 0 HA2 GLY A 25 11.420 -8.028 5.052 1.00 63.31 H new ATOM 0 HA3 GLY A 25 10.086 -8.602 4.071 1.00 63.31 H new ATOM 347 N VAL A 26 11.439 -11.188 4.168 1.00 43.33 N ATOM 348 CA VAL A 26 11.561 -12.551 4.671 1.00 53.14 C ATOM 349 C VAL A 26 12.687 -12.662 5.692 1.00 41.41 C ATOM 350 O VAL A 26 12.546 -13.327 6.718 1.00 30.23 O ATOM 351 CB VAL A 26 11.819 -13.550 3.527 1.00 21.03 C ATOM 352 CG1 VAL A 26 11.959 -14.963 4.074 1.00 55.33 C ATOM 353 CG2 VAL A 26 10.705 -13.477 2.494 1.00 11.32 C ATOM 0 H VAL A 26 11.523 -11.104 3.155 1.00 43.33 H new ATOM 0 HA VAL A 26 10.614 -12.797 5.152 1.00 53.14 H new ATOM 0 HB VAL A 26 12.755 -13.281 3.037 1.00 21.03 H new ATOM 0 HG11 VAL A 26 12.141 -15.655 3.252 1.00 55.33 H new ATOM 0 HG12 VAL A 26 12.795 -15.002 4.772 1.00 55.33 H new ATOM 0 HG13 VAL A 26 11.042 -15.246 4.590 1.00 55.33 H new ATOM 0 HG21 VAL A 26 10.904 -14.189 1.693 1.00 11.32 H new ATOM 0 HG22 VAL A 26 9.753 -13.719 2.967 1.00 11.32 H new ATOM 0 HG23 VAL A 26 10.658 -12.470 2.080 1.00 11.32 H new ATOM 363 N HIS A 27 13.806 -12.004 5.404 1.00 22.41 N ATOM 364 CA HIS A 27 14.958 -12.028 6.299 1.00 41.24 C ATOM 365 C HIS A 27 14.611 -11.406 7.648 1.00 32.20 C ATOM 366 O HIS A 27 15.001 -11.919 8.697 1.00 5.51 O ATOM 367 CB HIS A 27 16.135 -11.283 5.668 1.00 0.44 C ATOM 368 CG HIS A 27 16.428 -11.706 4.262 1.00 22.00 C ATOM 369 ND1 HIS A 27 16.938 -10.850 3.309 1.00 2.21 N ATOM 370 CD2 HIS A 27 16.282 -12.904 3.649 1.00 32.14 C ATOM 371 CE1 HIS A 27 17.091 -11.502 2.171 1.00 61.43 C ATOM 372 NE2 HIS A 27 16.700 -12.751 2.351 1.00 65.24 N ATOM 0 H HIS A 27 13.939 -11.448 4.559 1.00 22.41 H new ATOM 0 HA HIS A 27 15.240 -13.068 6.461 1.00 41.24 H new ATOM 0 HB2 HIS A 27 15.926 -10.213 5.681 1.00 0.44 H new ATOM 0 HB3 HIS A 27 17.024 -11.441 6.279 1.00 0.44 H new ATOM 0 HD2 HIS A 27 15.906 -13.812 4.098 1.00 32.14 H new ATOM 0 HE1 HIS A 27 17.471 -11.085 1.250 1.00 61.43 H new ATOM 0 HE2 HIS A 27 16.708 -13.483 1.640 1.00 65.24 H new ATOM 380 N ARG A 28 13.876 -10.300 7.613 1.00 52.43 N ATOM 381 CA ARG A 28 13.478 -9.607 8.833 1.00 60.44 C ATOM 382 C ARG A 28 12.492 -10.448 9.638 1.00 21.41 C ATOM 383 O ARG A 28 12.609 -10.562 10.859 1.00 22.20 O ATOM 384 CB ARG A 28 12.852 -8.253 8.495 1.00 43.22 C ATOM 385 CG ARG A 28 13.040 -7.207 9.582 1.00 61.22 C ATOM 386 CD ARG A 28 14.445 -6.625 9.558 1.00 53.01 C ATOM 387 NE ARG A 28 14.558 -5.508 8.624 1.00 65.01 N ATOM 388 CZ ARG A 28 15.667 -4.794 8.464 1.00 40.21 C ATOM 389 NH1 ARG A 28 16.751 -5.079 9.172 1.00 63.04 N ATOM 390 NH2 ARG A 28 15.693 -3.792 7.594 1.00 74.20 N ATOM 0 H ARG A 28 13.544 -9.864 6.753 1.00 52.43 H new ATOM 0 HA ARG A 28 14.371 -9.446 9.437 1.00 60.44 H new ATOM 0 HB2 ARG A 28 13.287 -7.883 7.567 1.00 43.22 H new ATOM 0 HB3 ARG A 28 11.786 -8.390 8.315 1.00 43.22 H new ATOM 0 HG2 ARG A 28 12.311 -6.407 9.449 1.00 61.22 H new ATOM 0 HG3 ARG A 28 12.847 -7.655 10.557 1.00 61.22 H new ATOM 0 HD2 ARG A 28 14.716 -6.289 10.559 1.00 53.01 H new ATOM 0 HD3 ARG A 28 15.155 -7.404 9.280 1.00 53.01 H new ATOM 0 HE ARG A 28 13.741 -5.263 8.064 1.00 65.01 H new ATOM 0 HH11 ARG A 28 16.735 -5.848 9.842 1.00 63.04 H new ATOM 0 HH12 ARG A 28 17.601 -4.529 9.047 1.00 63.04 H new ATOM 0 HH21 ARG A 28 14.861 -3.569 7.047 1.00 74.20 H new ATOM 0 HH22 ARG A 28 16.545 -3.245 7.472 1.00 74.20 H new ATOM 404 N LEU A 29 11.521 -11.035 8.947 1.00 30.33 N ATOM 405 CA LEU A 29 10.514 -11.866 9.598 1.00 74.10 C ATOM 406 C LEU A 29 11.156 -13.078 10.266 1.00 54.04 C ATOM 407 O LEU A 29 10.682 -13.555 11.296 1.00 35.01 O ATOM 408 CB LEU A 29 9.468 -12.325 8.580 1.00 15.44 C ATOM 409 CG LEU A 29 8.551 -11.235 8.023 1.00 62.05 C ATOM 410 CD1 LEU A 29 8.112 -11.580 6.608 1.00 52.30 C ATOM 411 CD2 LEU A 29 7.342 -11.041 8.926 1.00 2.30 C ATOM 0 H LEU A 29 11.410 -10.951 7.937 1.00 30.33 H new ATOM 0 HA LEU A 29 10.026 -11.267 10.367 1.00 74.10 H new ATOM 0 HB2 LEU A 29 9.985 -12.798 7.745 1.00 15.44 H new ATOM 0 HB3 LEU A 29 8.848 -13.091 9.046 1.00 15.44 H new ATOM 0 HG LEU A 29 9.109 -10.299 7.991 1.00 62.05 H new ATOM 0 HD11 LEU A 29 7.460 -10.794 6.227 1.00 52.30 H new ATOM 0 HD12 LEU A 29 8.989 -11.667 5.966 1.00 52.30 H new ATOM 0 HD13 LEU A 29 7.572 -12.527 6.615 1.00 52.30 H new ATOM 0 HD21 LEU A 29 6.701 -10.262 8.514 1.00 2.30 H new ATOM 0 HD22 LEU A 29 6.783 -11.974 8.991 1.00 2.30 H new ATOM 0 HD23 LEU A 29 7.675 -10.748 9.922 1.00 2.30 H new ATOM 423 N ALA A 30 12.238 -13.570 9.672 1.00 43.30 N ATOM 424 CA ALA A 30 12.948 -14.723 10.211 1.00 10.04 C ATOM 425 C ALA A 30 13.479 -14.435 11.611 1.00 22.04 C ATOM 426 O ALA A 30 13.674 -15.349 12.411 1.00 2.05 O ATOM 427 CB ALA A 30 14.087 -15.123 9.285 1.00 55.24 C ATOM 0 H ALA A 30 12.642 -13.188 8.817 1.00 43.30 H new ATOM 0 HA ALA A 30 12.243 -15.552 10.281 1.00 10.04 H new ATOM 0 HB1 ALA A 30 14.608 -15.985 9.701 1.00 55.24 H new ATOM 0 HB2 ALA A 30 13.686 -15.379 8.304 1.00 55.24 H new ATOM 0 HB3 ALA A 30 14.784 -14.291 9.186 1.00 55.24 H new ATOM 433 N ASN A 31 13.712 -13.159 11.900 1.00 1.31 N ATOM 434 CA ASN A 31 14.222 -12.751 13.204 1.00 4.10 C ATOM 435 C ASN A 31 13.085 -12.593 14.208 1.00 31.24 C ATOM 436 O ASN A 31 13.283 -12.735 15.414 1.00 22.32 O ATOM 437 CB ASN A 31 14.997 -11.437 13.083 1.00 0.14 C ATOM 438 CG ASN A 31 16.455 -11.656 12.729 1.00 3.23 C ATOM 439 OD1 ASN A 31 17.344 -11.452 13.557 1.00 72.52 O ATOM 440 ND2 ASN A 31 16.708 -12.072 11.494 1.00 72.40 N ATOM 0 H ASN A 31 13.556 -12.390 11.249 1.00 1.31 H new ATOM 0 HA ASN A 31 14.894 -13.530 13.563 1.00 4.10 H new ATOM 0 HB2 ASN A 31 14.531 -10.812 12.321 1.00 0.14 H new ATOM 0 HB3 ASN A 31 14.933 -10.892 14.025 1.00 0.14 H new ATOM 0 HD21 ASN A 31 17.670 -12.236 11.198 1.00 72.40 H new ATOM 0 HD22 ASN A 31 15.940 -12.228 10.841 1.00 72.40 H new ATOM 447 N GLY A 32 11.891 -12.299 13.701 1.00 4.14 N ATOM 448 CA GLY A 32 10.739 -12.127 14.567 1.00 24.32 C ATOM 449 C GLY A 32 9.438 -12.057 13.793 1.00 31.25 C ATOM 450 O GLY A 32 8.929 -10.972 13.519 1.00 55.51 O ATOM 0 H GLY A 32 11.701 -12.177 12.706 1.00 4.14 H new ATOM 0 HA2 GLY A 32 10.693 -12.955 15.275 1.00 24.32 H new ATOM 0 HA3 GLY A 32 10.860 -11.215 15.151 1.00 24.32 H new ATOM 454 N GLY A 33 8.898 -13.220 13.439 1.00 43.40 N ATOM 455 CA GLY A 33 7.654 -13.263 12.694 1.00 72.22 C ATOM 456 C GLY A 33 7.439 -14.594 12.001 1.00 20.42 C ATOM 457 O GLY A 33 7.382 -15.637 12.651 1.00 64.41 O ATOM 0 H GLY A 33 9.300 -14.132 13.655 1.00 43.40 H new ATOM 0 HA2 GLY A 33 6.822 -13.071 13.371 1.00 72.22 H new ATOM 0 HA3 GLY A 33 7.651 -12.465 11.951 1.00 72.22 H new ATOM 461 N ASN A 34 7.318 -14.559 10.678 1.00 14.52 N ATOM 462 CA ASN A 34 7.105 -15.772 9.897 1.00 43.40 C ATOM 463 C ASN A 34 8.429 -16.321 9.374 1.00 2.50 C ATOM 464 O ASN A 34 8.935 -17.327 9.869 1.00 73.13 O ATOM 465 CB ASN A 34 6.159 -15.491 8.728 1.00 61.23 C ATOM 466 CG ASN A 34 4.700 -15.595 9.127 1.00 11.32 C ATOM 467 OD1 ASN A 34 4.268 -14.987 10.107 1.00 25.44 O ATOM 468 ND2 ASN A 34 3.932 -16.367 8.368 1.00 60.25 N ATOM 0 H ASN A 34 7.364 -13.704 10.124 1.00 14.52 H new ATOM 0 HA ASN A 34 6.654 -16.520 10.549 1.00 43.40 H new ATOM 0 HB2 ASN A 34 6.356 -14.493 8.337 1.00 61.23 H new ATOM 0 HB3 ASN A 34 6.363 -16.195 7.921 1.00 61.23 H new ATOM 0 HD21 ASN A 34 2.942 -16.475 8.588 1.00 60.25 H new ATOM 0 HD22 ASN A 34 4.332 -16.852 7.565 1.00 60.25 H new ATOM 475 N GLY A 35 8.986 -15.650 8.370 1.00 63.32 N ATOM 476 CA GLY A 35 10.247 -16.085 7.796 1.00 34.15 C ATOM 477 C GLY A 35 10.166 -17.480 7.209 1.00 54.03 C ATOM 478 O GLY A 35 11.162 -18.202 7.164 1.00 41.41 O ATOM 0 H GLY A 35 8.587 -14.814 7.944 1.00 63.32 H new ATOM 0 HA2 GLY A 35 10.550 -15.384 7.018 1.00 34.15 H new ATOM 0 HA3 GLY A 35 11.020 -16.062 8.564 1.00 34.15 H new