USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=9 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 Set 1.1: A 8 HIS : no HD1:sc= 0 X(o=-0.14,f=-0.14) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.137 K(o=-0.14,f=-1) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.508 X(o=-0.51,f=-0.31) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 154:sc= -0.14 (180deg=-0.654) 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 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.145 X(o=-0.14,f=-0.052) USER MOD Single : A 31 ASN : amide:sc=-0.00225 X(o=-0.0022,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 5.865 -2.494 -2.958 1.00 2.45 N ATOM 24 CA TYR A 2 5.011 -3.651 -3.196 1.00 12.24 C ATOM 25 C TYR A 2 5.000 -4.025 -4.675 1.00 12.23 C ATOM 26 O TYR A 2 5.778 -3.493 -5.467 1.00 60.20 O ATOM 27 CB TYR A 2 3.585 -3.365 -2.720 1.00 25.33 C ATOM 28 CG TYR A 2 3.519 -2.752 -1.339 1.00 64.31 C ATOM 29 CD1 TYR A 2 3.624 -3.543 -0.201 1.00 41.21 C ATOM 30 CD2 TYR A 2 3.351 -1.383 -1.172 1.00 64.34 C ATOM 31 CE1 TYR A 2 3.564 -2.987 1.062 1.00 33.54 C ATOM 32 CE2 TYR A 2 3.291 -0.819 0.087 1.00 24.21 C ATOM 33 CZ TYR A 2 3.398 -1.625 1.201 1.00 32.23 C ATOM 34 OH TYR A 2 3.337 -1.067 2.458 1.00 70.23 O ATOM 0 HA TYR A 2 5.414 -4.491 -2.631 1.00 12.24 H new ATOM 0 HB2 TYR A 2 3.102 -2.694 -3.430 1.00 25.33 H new ATOM 0 HB3 TYR A 2 3.016 -4.295 -2.723 1.00 25.33 H new ATOM 0 HD1 TYR A 2 3.755 -4.610 -0.306 1.00 41.21 H new ATOM 0 HD2 TYR A 2 3.266 -0.749 -2.042 1.00 64.34 H new ATOM 0 HE1 TYR A 2 3.647 -3.616 1.936 1.00 33.54 H new ATOM 0 HE2 TYR A 2 3.161 0.247 0.199 1.00 24.21 H new ATOM 0 HH TYR A 2 3.219 -0.097 2.380 1.00 70.23 H new ATOM 44 N TYR A 3 4.112 -4.943 -5.039 1.00 54.32 N ATOM 45 CA TYR A 3 3.999 -5.390 -6.422 1.00 72.42 C ATOM 46 C TYR A 3 3.099 -4.456 -7.226 1.00 30.34 C ATOM 47 O TYR A 3 1.882 -4.630 -7.265 1.00 33.11 O ATOM 48 CB TYR A 3 3.449 -6.817 -6.475 1.00 41.24 C ATOM 49 CG TYR A 3 3.116 -7.285 -7.874 1.00 35.53 C ATOM 50 CD1 TYR A 3 3.973 -7.029 -8.937 1.00 34.23 C ATOM 51 CD2 TYR A 3 1.943 -7.986 -8.131 1.00 43.35 C ATOM 52 CE1 TYR A 3 3.671 -7.455 -10.216 1.00 3.12 C ATOM 53 CE2 TYR A 3 1.635 -8.417 -9.407 1.00 54.43 C ATOM 54 CZ TYR A 3 2.501 -8.148 -10.446 1.00 64.31 C ATOM 55 OH TYR A 3 2.198 -8.575 -11.719 1.00 23.34 O ATOM 0 H TYR A 3 3.460 -5.392 -4.396 1.00 54.32 H new ATOM 0 HA TYR A 3 4.995 -5.374 -6.864 1.00 72.42 H new ATOM 0 HB2 TYR A 3 4.181 -7.496 -6.038 1.00 41.24 H new ATOM 0 HB3 TYR A 3 2.552 -6.875 -5.858 1.00 41.24 H new ATOM 0 HD1 TYR A 3 4.891 -6.488 -8.761 1.00 34.23 H new ATOM 0 HD2 TYR A 3 1.262 -8.197 -7.320 1.00 43.35 H new ATOM 0 HE1 TYR A 3 4.348 -7.246 -11.032 1.00 3.12 H new ATOM 0 HE2 TYR A 3 0.721 -8.962 -9.590 1.00 54.43 H new ATOM 0 HH TYR A 3 1.340 -9.048 -11.710 1.00 23.34 H new ATOM 65 N GLY A 4 3.709 -3.464 -7.867 1.00 10.25 N ATOM 66 CA GLY A 4 2.949 -2.516 -8.661 1.00 64.42 C ATOM 67 C GLY A 4 3.697 -1.217 -8.886 1.00 63.21 C ATOM 68 O GLY A 4 3.516 -0.558 -9.909 1.00 65.41 O ATOM 0 H GLY A 4 4.716 -3.300 -7.851 1.00 10.25 H new ATOM 0 HA2 GLY A 4 2.708 -2.965 -9.625 1.00 64.42 H new ATOM 0 HA3 GLY A 4 2.003 -2.305 -8.162 1.00 64.42 H new ATOM 72 N ASN A 5 4.539 -0.847 -7.926 1.00 71.04 N ATOM 73 CA ASN A 5 5.315 0.384 -8.024 1.00 23.34 C ATOM 74 C ASN A 5 6.555 0.316 -7.137 1.00 43.11 C ATOM 75 O ASN A 5 6.470 -0.019 -5.956 1.00 54.44 O ATOM 76 CB ASN A 5 4.456 1.586 -7.627 1.00 41.00 C ATOM 77 CG ASN A 5 3.681 2.155 -8.800 1.00 23.20 C ATOM 78 OD1 ASN A 5 4.224 2.904 -9.612 1.00 41.21 O ATOM 79 ND2 ASN A 5 2.405 1.800 -8.893 1.00 51.44 N ATOM 0 H ASN A 5 4.701 -1.381 -7.072 1.00 71.04 H new ATOM 0 HA ASN A 5 5.635 0.501 -9.059 1.00 23.34 H new ATOM 0 HB2 ASN A 5 3.758 1.288 -6.844 1.00 41.00 H new ATOM 0 HB3 ASN A 5 5.095 2.362 -7.206 1.00 41.00 H new ATOM 0 HD21 ASN A 5 1.833 2.151 -9.661 1.00 51.44 H new ATOM 0 HD22 ASN A 5 1.997 1.176 -8.196 1.00 51.44 H new ATOM 86 N GLY A 6 7.708 0.637 -7.716 1.00 44.41 N ATOM 87 CA GLY A 6 8.949 0.607 -6.964 1.00 45.45 C ATOM 88 C GLY A 6 9.893 1.727 -7.358 1.00 72.31 C ATOM 89 O GLY A 6 9.774 2.296 -8.443 1.00 61.13 O ATOM 0 H GLY A 6 7.805 0.917 -8.692 1.00 44.41 H new ATOM 0 HA2 GLY A 6 8.727 0.681 -5.899 1.00 45.45 H new ATOM 0 HA3 GLY A 6 9.442 -0.352 -7.121 1.00 45.45 H new ATOM 93 N VAL A 7 10.833 2.045 -6.473 1.00 55.25 N ATOM 94 CA VAL A 7 11.800 3.105 -6.734 1.00 31.52 C ATOM 95 C VAL A 7 12.875 2.639 -7.709 1.00 43.21 C ATOM 96 O VAL A 7 13.487 3.448 -8.408 1.00 74.24 O ATOM 97 CB VAL A 7 12.473 3.581 -5.433 1.00 45.53 C ATOM 98 CG1 VAL A 7 13.334 2.476 -4.841 1.00 31.11 C ATOM 99 CG2 VAL A 7 13.300 4.832 -5.690 1.00 3.32 C ATOM 0 H VAL A 7 10.945 1.584 -5.570 1.00 55.25 H new ATOM 0 HA VAL A 7 11.250 3.936 -7.175 1.00 31.52 H new ATOM 0 HB VAL A 7 11.695 3.828 -4.711 1.00 45.53 H new ATOM 0 HG11 VAL A 7 13.801 2.831 -3.922 1.00 31.11 H new ATOM 0 HG12 VAL A 7 12.712 1.609 -4.620 1.00 31.11 H new ATOM 0 HG13 VAL A 7 14.107 2.195 -5.556 1.00 31.11 H new ATOM 0 HG21 VAL A 7 13.769 5.155 -4.761 1.00 3.32 H new ATOM 0 HG22 VAL A 7 14.071 4.613 -6.429 1.00 3.32 H new ATOM 0 HG23 VAL A 7 12.653 5.625 -6.065 1.00 3.32 H new ATOM 109 N HIS A 8 13.102 1.330 -7.751 1.00 74.04 N ATOM 110 CA HIS A 8 14.103 0.756 -8.643 1.00 24.34 C ATOM 111 C HIS A 8 13.608 0.751 -10.086 1.00 32.34 C ATOM 112 O HIS A 8 12.410 0.629 -10.340 1.00 73.22 O ATOM 113 CB HIS A 8 14.450 -0.668 -8.205 1.00 52.22 C ATOM 114 CG HIS A 8 14.889 -0.765 -6.777 1.00 24.23 C ATOM 115 ND1 HIS A 8 14.034 -1.097 -5.747 1.00 63.11 N ATOM 116 CD2 HIS A 8 16.103 -0.574 -6.209 1.00 1.31 C ATOM 117 CE1 HIS A 8 14.703 -1.104 -4.608 1.00 14.24 C ATOM 118 NE2 HIS A 8 15.960 -0.790 -4.860 1.00 44.14 N ATOM 0 H HIS A 8 12.606 0.647 -7.178 1.00 74.04 H new ATOM 0 HA HIS A 8 14.999 1.374 -8.588 1.00 24.34 H new ATOM 0 HB2 HIS A 8 13.580 -1.307 -8.353 1.00 52.22 H new ATOM 0 HB3 HIS A 8 15.242 -1.054 -8.847 1.00 52.22 H new ATOM 0 HD2 HIS A 8 17.014 -0.302 -6.721 1.00 1.31 H new ATOM 0 HE1 HIS A 8 14.291 -1.329 -3.635 1.00 14.24 H new ATOM 0 HE2 HIS A 8 16.704 -0.719 -4.166 1.00 44.14 H new ATOM 126 N SER A 9 14.538 0.885 -11.026 1.00 75.20 N ATOM 127 CA SER A 9 14.195 0.900 -12.443 1.00 54.42 C ATOM 128 C SER A 9 13.773 -0.488 -12.915 1.00 53.34 C ATOM 129 O SER A 9 14.346 -1.498 -12.505 1.00 14.53 O ATOM 130 CB SER A 9 15.382 1.394 -13.272 1.00 2.24 C ATOM 131 OG SER A 9 15.627 2.771 -13.042 1.00 21.12 O ATOM 0 H SER A 9 15.534 0.985 -10.832 1.00 75.20 H new ATOM 0 HA SER A 9 13.356 1.582 -12.581 1.00 54.42 H new ATOM 0 HB2 SER A 9 16.271 0.816 -13.020 1.00 2.24 H new ATOM 0 HB3 SER A 9 15.184 1.229 -14.331 1.00 2.24 H new ATOM 0 HG SER A 9 16.391 3.062 -13.582 1.00 21.12 H new ATOM 137 N THR A 10 12.765 -0.530 -13.782 1.00 64.40 N ATOM 138 CA THR A 10 12.265 -1.793 -14.310 1.00 74.02 C ATOM 139 C THR A 10 13.299 -2.463 -15.207 1.00 43.10 C ATOM 140 O THR A 10 13.294 -3.683 -15.375 1.00 50.44 O ATOM 141 CB THR A 10 10.963 -1.591 -15.109 1.00 62.11 C ATOM 142 OG1 THR A 10 11.198 -0.709 -16.213 1.00 33.52 O ATOM 143 CG2 THR A 10 9.867 -1.021 -14.222 1.00 53.12 C ATOM 0 H THR A 10 12.280 0.296 -14.133 1.00 64.40 H new ATOM 0 HA THR A 10 12.062 -2.435 -13.453 1.00 74.02 H new ATOM 0 HB THR A 10 10.637 -2.562 -15.483 1.00 62.11 H new ATOM 0 HG1 THR A 10 10.366 -0.587 -16.717 1.00 33.52 H new ATOM 0 HG21 THR A 10 8.958 -0.887 -14.808 1.00 53.12 H new ATOM 0 HG22 THR A 10 9.671 -1.708 -13.399 1.00 53.12 H new ATOM 0 HG23 THR A 10 10.186 -0.058 -13.822 1.00 53.12 H new ATOM 151 N LYS A 11 14.187 -1.658 -15.781 1.00 25.41 N ATOM 152 CA LYS A 11 15.231 -2.173 -16.660 1.00 10.02 C ATOM 153 C LYS A 11 16.055 -3.246 -15.956 1.00 32.42 C ATOM 154 O LYS A 11 16.348 -4.294 -16.532 1.00 22.24 O ATOM 155 CB LYS A 11 16.144 -1.035 -17.122 1.00 23.24 C ATOM 156 CG LYS A 11 15.431 0.019 -17.950 1.00 11.30 C ATOM 157 CD LYS A 11 16.408 1.027 -18.532 1.00 23.05 C ATOM 158 CE LYS A 11 15.702 2.301 -18.968 1.00 75.13 C ATOM 159 NZ LYS A 11 15.046 2.992 -17.824 1.00 32.13 N ATOM 0 H LYS A 11 14.205 -0.646 -15.653 1.00 25.41 H new ATOM 0 HA LYS A 11 14.751 -2.621 -17.530 1.00 10.02 H new ATOM 0 HB2 LYS A 11 16.588 -0.559 -16.248 1.00 23.24 H new ATOM 0 HB3 LYS A 11 16.963 -1.453 -17.708 1.00 23.24 H new ATOM 0 HG2 LYS A 11 14.880 -0.463 -18.758 1.00 11.30 H new ATOM 0 HG3 LYS A 11 14.699 0.537 -17.330 1.00 11.30 H new ATOM 0 HD2 LYS A 11 17.169 1.268 -17.790 1.00 23.05 H new ATOM 0 HD3 LYS A 11 16.923 0.585 -19.385 1.00 23.05 H new ATOM 0 HE2 LYS A 11 16.422 2.974 -19.434 1.00 75.13 H new ATOM 0 HE3 LYS A 11 14.954 2.061 -19.724 1.00 75.13 H new ATOM 0 HZ1 LYS A 11 14.968 4.008 -18.031 1.00 32.13 H new ATOM 0 HZ2 LYS A 11 14.096 2.595 -17.677 1.00 32.13 H new ATOM 0 HZ3 LYS A 11 15.615 2.856 -16.964 1.00 32.13 H new ATOM 173 N SER A 12 16.424 -2.979 -14.707 1.00 52.02 N ATOM 174 CA SER A 12 17.216 -3.921 -13.926 1.00 31.43 C ATOM 175 C SER A 12 16.459 -5.231 -13.724 1.00 41.20 C ATOM 176 O SER A 12 17.062 -6.290 -13.555 1.00 40.31 O ATOM 177 CB SER A 12 17.578 -3.314 -12.569 1.00 35.11 C ATOM 178 OG SER A 12 18.628 -2.372 -12.696 1.00 2.33 O ATOM 0 H SER A 12 16.187 -2.118 -14.215 1.00 52.02 H new ATOM 0 HA SER A 12 18.132 -4.132 -14.478 1.00 31.43 H new ATOM 0 HB2 SER A 12 16.701 -2.830 -12.138 1.00 35.11 H new ATOM 0 HB3 SER A 12 17.876 -4.105 -11.881 1.00 35.11 H new ATOM 0 HG SER A 12 18.840 -1.997 -11.816 1.00 2.33 H new ATOM 184 N GLY A 13 15.132 -5.149 -13.743 1.00 60.11 N ATOM 185 CA GLY A 13 14.313 -6.333 -13.561 1.00 63.41 C ATOM 186 C GLY A 13 12.897 -6.000 -13.136 1.00 2.51 C ATOM 187 O GLY A 13 12.677 -5.477 -12.044 1.00 13.34 O ATOM 0 H GLY A 13 14.610 -4.284 -13.881 1.00 60.11 H new ATOM 0 HA2 GLY A 13 14.286 -6.899 -14.492 1.00 63.41 H new ATOM 0 HA3 GLY A 13 14.772 -6.977 -12.811 1.00 63.41 H new ATOM 191 N SER A 14 11.934 -6.301 -14.002 1.00 5.54 N ATOM 192 CA SER A 14 10.532 -6.024 -13.712 1.00 43.12 C ATOM 193 C SER A 14 10.031 -6.900 -12.568 1.00 75.15 C ATOM 194 O SER A 14 9.733 -6.409 -11.480 1.00 4.24 O ATOM 195 CB SER A 14 9.677 -6.255 -14.960 1.00 0.55 C ATOM 196 OG SER A 14 8.296 -6.213 -14.646 1.00 32.24 O ATOM 0 H SER A 14 12.099 -6.736 -14.909 1.00 5.54 H new ATOM 0 HA SER A 14 10.447 -4.980 -13.410 1.00 43.12 H new ATOM 0 HB2 SER A 14 9.907 -5.496 -15.708 1.00 0.55 H new ATOM 0 HB3 SER A 14 9.924 -7.221 -15.400 1.00 0.55 H new ATOM 0 HG SER A 14 7.771 -6.362 -15.460 1.00 32.24 H new ATOM 202 N SER A 15 9.939 -8.201 -12.825 1.00 32.25 N ATOM 203 CA SER A 15 9.470 -9.147 -11.819 1.00 15.03 C ATOM 204 C SER A 15 10.546 -9.401 -10.768 1.00 12.34 C ATOM 205 O SER A 15 10.244 -9.739 -9.623 1.00 5.32 O ATOM 206 CB SER A 15 9.064 -10.466 -12.479 1.00 31.34 C ATOM 207 OG SER A 15 8.316 -11.274 -11.586 1.00 63.22 O ATOM 0 H SER A 15 10.183 -8.624 -13.721 1.00 32.25 H new ATOM 0 HA SER A 15 8.600 -8.713 -11.325 1.00 15.03 H new ATOM 0 HB2 SER A 15 8.473 -10.263 -13.372 1.00 31.34 H new ATOM 0 HB3 SER A 15 9.955 -11.004 -12.802 1.00 31.34 H new ATOM 0 HG SER A 15 8.067 -12.110 -12.032 1.00 63.22 H new ATOM 213 N VAL A 16 11.803 -9.235 -11.165 1.00 63.23 N ATOM 214 CA VAL A 16 12.926 -9.445 -10.259 1.00 12.12 C ATOM 215 C VAL A 16 12.965 -8.373 -9.175 1.00 74.21 C ATOM 216 O VAL A 16 13.457 -8.609 -8.073 1.00 3.52 O ATOM 217 CB VAL A 16 14.267 -9.442 -11.016 1.00 70.32 C ATOM 218 CG1 VAL A 16 15.407 -9.824 -10.085 1.00 2.25 C ATOM 219 CG2 VAL A 16 14.206 -10.383 -12.210 1.00 52.33 C ATOM 0 H VAL A 16 12.070 -8.955 -12.109 1.00 63.23 H new ATOM 0 HA VAL A 16 12.781 -10.421 -9.797 1.00 12.12 H new ATOM 0 HB VAL A 16 14.454 -8.434 -11.385 1.00 70.32 H new ATOM 0 HG11 VAL A 16 16.346 -9.816 -10.638 1.00 2.25 H new ATOM 0 HG12 VAL A 16 15.463 -9.108 -9.265 1.00 2.25 H new ATOM 0 HG13 VAL A 16 15.230 -10.822 -9.684 1.00 2.25 H new ATOM 0 HG21 VAL A 16 15.162 -10.369 -12.734 1.00 52.33 H new ATOM 0 HG22 VAL A 16 13.996 -11.395 -11.865 1.00 52.33 H new ATOM 0 HG23 VAL A 16 13.416 -10.060 -12.888 1.00 52.33 H new ATOM 229 N ASN A 17 12.441 -7.195 -9.497 1.00 13.11 N ATOM 230 CA ASN A 17 12.415 -6.086 -8.550 1.00 43.44 C ATOM 231 C ASN A 17 11.374 -6.324 -7.461 1.00 23.02 C ATOM 232 O ASN A 17 11.687 -6.288 -6.271 1.00 24.32 O ATOM 233 CB ASN A 17 12.117 -4.773 -9.278 1.00 74.53 C ATOM 234 CG ASN A 17 11.940 -3.609 -8.323 1.00 32.44 C ATOM 235 OD1 ASN A 17 12.463 -3.622 -7.208 1.00 53.22 O ATOM 236 ND2 ASN A 17 11.199 -2.596 -8.756 1.00 2.32 N ATOM 0 H ASN A 17 12.029 -6.984 -10.406 1.00 13.11 H new ATOM 0 HA ASN A 17 13.397 -6.019 -8.081 1.00 43.44 H new ATOM 0 HB2 ASN A 17 12.930 -4.552 -9.969 1.00 74.53 H new ATOM 0 HB3 ASN A 17 11.213 -4.889 -9.876 1.00 74.53 H new ATOM 0 HD21 ASN A 17 11.044 -1.785 -8.157 1.00 2.32 H new ATOM 0 HD22 ASN A 17 10.785 -2.629 -9.688 1.00 2.32 H new ATOM 243 N TRP A 18 10.137 -6.568 -7.876 1.00 53.42 N ATOM 244 CA TRP A 18 9.049 -6.813 -6.936 1.00 3.44 C ATOM 245 C TRP A 18 9.427 -7.903 -5.939 1.00 1.43 C ATOM 246 O TRP A 18 9.396 -7.687 -4.728 1.00 23.32 O ATOM 247 CB TRP A 18 7.777 -7.210 -7.687 1.00 5.12 C ATOM 248 CG TRP A 18 7.486 -6.333 -8.867 1.00 65.31 C ATOM 249 CD1 TRP A 18 7.150 -6.740 -10.127 1.00 0.13 C ATOM 250 CD2 TRP A 18 7.508 -4.902 -8.898 1.00 21.14 C ATOM 251 NE1 TRP A 18 6.961 -5.647 -10.939 1.00 23.44 N ATOM 252 CE2 TRP A 18 7.174 -4.508 -10.208 1.00 61.33 C ATOM 253 CE3 TRP A 18 7.775 -3.915 -7.945 1.00 40.13 C ATOM 254 CZ2 TRP A 18 7.102 -3.171 -10.588 1.00 10.44 C ATOM 255 CZ3 TRP A 18 7.703 -2.588 -8.323 1.00 43.25 C ATOM 256 CH2 TRP A 18 7.368 -2.225 -9.635 1.00 23.21 C ATOM 0 H TRP A 18 9.862 -6.602 -8.858 1.00 53.42 H new ATOM 0 HA TRP A 18 8.863 -5.891 -6.385 1.00 3.44 H new ATOM 0 HB2 TRP A 18 7.870 -8.242 -8.025 1.00 5.12 H new ATOM 0 HB3 TRP A 18 6.932 -7.175 -7.000 1.00 5.12 H new ATOM 0 HD1 TRP A 18 7.048 -7.769 -10.439 1.00 0.13 H new ATOM 0 HE1 TRP A 18 6.704 -5.679 -11.926 1.00 23.44 H new ATOM 0 HE3 TRP A 18 8.033 -4.185 -6.932 1.00 40.13 H new ATOM 0 HZ2 TRP A 18 6.845 -2.890 -11.599 1.00 10.44 H new ATOM 0 HZ3 TRP A 18 7.908 -1.817 -7.595 1.00 43.25 H new ATOM 0 HH2 TRP A 18 7.319 -1.179 -9.899 1.00 23.21 H new ATOM 267 N GLY A 19 9.784 -9.074 -6.456 1.00 61.41 N ATOM 268 CA GLY A 19 10.163 -10.180 -5.596 1.00 71.43 C ATOM 269 C GLY A 19 11.313 -9.830 -4.673 1.00 52.40 C ATOM 270 O GLY A 19 11.377 -10.310 -3.542 1.00 12.41 O ATOM 0 H GLY A 19 9.818 -9.277 -7.455 1.00 61.41 H new ATOM 0 HA2 GLY A 19 9.303 -10.484 -5.000 1.00 71.43 H new ATOM 0 HA3 GLY A 19 10.443 -11.035 -6.211 1.00 71.43 H new ATOM 274 N GLU A 20 12.224 -8.991 -5.157 1.00 71.31 N ATOM 275 CA GLU A 20 13.378 -8.579 -4.367 1.00 63.41 C ATOM 276 C GLU A 20 12.943 -7.765 -3.152 1.00 44.32 C ATOM 277 O GLU A 20 13.575 -7.818 -2.097 1.00 72.44 O ATOM 278 CB GLU A 20 14.345 -7.760 -5.225 1.00 22.33 C ATOM 279 CG GLU A 20 15.419 -8.597 -5.899 1.00 24.22 C ATOM 280 CD GLU A 20 16.198 -7.818 -6.941 1.00 55.21 C ATOM 281 OE1 GLU A 20 15.699 -6.765 -7.390 1.00 53.03 O ATOM 282 OE2 GLU A 20 17.306 -8.261 -7.307 1.00 62.42 O ATOM 0 H GLU A 20 12.185 -8.584 -6.091 1.00 71.31 H new ATOM 0 HA GLU A 20 13.886 -9.477 -4.017 1.00 63.41 H new ATOM 0 HB2 GLU A 20 13.778 -7.228 -5.989 1.00 22.33 H new ATOM 0 HB3 GLU A 20 14.823 -7.006 -4.600 1.00 22.33 H new ATOM 0 HG2 GLU A 20 16.108 -8.975 -5.143 1.00 24.22 H new ATOM 0 HG3 GLU A 20 14.956 -9.464 -6.370 1.00 24.22 H new ATOM 289 N ALA A 21 11.861 -7.010 -3.310 1.00 33.41 N ATOM 290 CA ALA A 21 11.340 -6.186 -2.227 1.00 0.53 C ATOM 291 C ALA A 21 10.844 -7.047 -1.070 1.00 52.04 C ATOM 292 O ALA A 21 11.329 -6.932 0.055 1.00 11.13 O ATOM 293 CB ALA A 21 10.222 -5.289 -2.737 1.00 11.40 C ATOM 0 H ALA A 21 11.328 -6.952 -4.178 1.00 33.41 H new ATOM 0 HA ALA A 21 12.153 -5.561 -1.857 1.00 0.53 H new ATOM 0 HB1 ALA A 21 9.842 -4.679 -1.917 1.00 11.40 H new ATOM 0 HB2 ALA A 21 10.606 -4.640 -3.524 1.00 11.40 H new ATOM 0 HB3 ALA A 21 9.415 -5.904 -3.136 1.00 11.40 H new ATOM 299 N PHE A 22 9.874 -7.910 -1.355 1.00 51.32 N ATOM 300 CA PHE A 22 9.311 -8.790 -0.338 1.00 14.20 C ATOM 301 C PHE A 22 10.375 -9.734 0.214 1.00 13.11 C ATOM 302 O PHE A 22 10.456 -9.956 1.422 1.00 4.11 O ATOM 303 CB PHE A 22 8.148 -9.597 -0.919 1.00 61.30 C ATOM 304 CG PHE A 22 7.064 -8.745 -1.513 1.00 52.43 C ATOM 305 CD1 PHE A 22 6.054 -8.229 -0.716 1.00 64.23 C ATOM 306 CD2 PHE A 22 7.054 -8.459 -2.869 1.00 53.11 C ATOM 307 CE1 PHE A 22 5.055 -7.444 -1.260 1.00 3.22 C ATOM 308 CE2 PHE A 22 6.058 -7.674 -3.418 1.00 55.21 C ATOM 309 CZ PHE A 22 5.056 -7.167 -2.613 1.00 4.32 C ATOM 0 H PHE A 22 9.462 -8.018 -2.282 1.00 51.32 H new ATOM 0 HA PHE A 22 8.942 -8.170 0.479 1.00 14.20 H new ATOM 0 HB2 PHE A 22 8.531 -10.270 -1.686 1.00 61.30 H new ATOM 0 HB3 PHE A 22 7.720 -10.219 -0.133 1.00 61.30 H new ATOM 0 HD1 PHE A 22 6.048 -8.443 0.343 1.00 64.23 H new ATOM 0 HD2 PHE A 22 7.833 -8.854 -3.504 1.00 53.11 H new ATOM 0 HE1 PHE A 22 4.274 -7.048 -0.628 1.00 3.22 H new ATOM 0 HE2 PHE A 22 6.063 -7.457 -4.476 1.00 55.21 H new ATOM 0 HZ PHE A 22 4.275 -6.555 -3.041 1.00 4.32 H new ATOM 319 N SER A 23 11.188 -10.287 -0.680 1.00 73.21 N ATOM 320 CA SER A 23 12.244 -11.211 -0.284 1.00 62.11 C ATOM 321 C SER A 23 13.118 -10.601 0.807 1.00 4.03 C ATOM 322 O SER A 23 13.494 -11.275 1.766 1.00 65.03 O ATOM 323 CB SER A 23 13.104 -11.584 -1.493 1.00 62.11 C ATOM 324 OG SER A 23 14.276 -12.273 -1.092 1.00 41.44 O ATOM 0 H SER A 23 11.136 -10.111 -1.683 1.00 73.21 H new ATOM 0 HA SER A 23 11.775 -12.112 0.111 1.00 62.11 H new ATOM 0 HB2 SER A 23 12.527 -12.208 -2.175 1.00 62.11 H new ATOM 0 HB3 SER A 23 13.378 -10.682 -2.041 1.00 62.11 H new ATOM 0 HG SER A 23 14.808 -12.502 -1.883 1.00 41.44 H new ATOM 330 N ALA A 24 13.438 -9.320 0.654 1.00 72.12 N ATOM 331 CA ALA A 24 14.266 -8.617 1.626 1.00 33.41 C ATOM 332 C ALA A 24 13.594 -8.581 2.995 1.00 62.33 C ATOM 333 O ALA A 24 14.265 -8.576 4.026 1.00 12.11 O ATOM 334 CB ALA A 24 14.562 -7.205 1.144 1.00 22.01 C ATOM 0 H ALA A 24 13.136 -8.748 -0.135 1.00 72.12 H new ATOM 0 HA ALA A 24 15.206 -9.159 1.726 1.00 33.41 H new ATOM 0 HB1 ALA A 24 15.181 -6.692 1.880 1.00 22.01 H new ATOM 0 HB2 ALA A 24 15.091 -7.249 0.192 1.00 22.01 H new ATOM 0 HB3 ALA A 24 13.626 -6.661 1.014 1.00 22.01 H new ATOM 340 N GLY A 25 12.265 -8.556 2.996 1.00 12.13 N ATOM 341 CA GLY A 25 11.525 -8.520 4.244 1.00 10.42 C ATOM 342 C GLY A 25 11.455 -9.876 4.916 1.00 20.44 C ATOM 343 O GLY A 25 11.282 -9.967 6.132 1.00 73.22 O ATOM 0 H GLY A 25 11.688 -8.560 2.155 1.00 12.13 H new ATOM 0 HA2 GLY A 25 11.995 -7.806 4.921 1.00 10.42 H new ATOM 0 HA3 GLY A 25 10.514 -8.160 4.053 1.00 10.42 H new ATOM 347 N VAL A 26 11.589 -10.935 4.124 1.00 75.30 N ATOM 348 CA VAL A 26 11.539 -12.294 4.649 1.00 30.54 C ATOM 349 C VAL A 26 12.571 -12.495 5.753 1.00 3.02 C ATOM 350 O VAL A 26 12.412 -13.357 6.618 1.00 30.00 O ATOM 351 CB VAL A 26 11.782 -13.334 3.539 1.00 32.55 C ATOM 352 CG1 VAL A 26 11.743 -14.744 4.110 1.00 14.23 C ATOM 353 CG2 VAL A 26 10.758 -13.173 2.426 1.00 45.15 C ATOM 0 H VAL A 26 11.733 -10.878 3.116 1.00 75.30 H new ATOM 0 HA VAL A 26 10.539 -12.438 5.059 1.00 30.54 H new ATOM 0 HB VAL A 26 12.773 -13.166 3.118 1.00 32.55 H new ATOM 0 HG11 VAL A 26 11.917 -15.465 3.311 1.00 14.23 H new ATOM 0 HG12 VAL A 26 12.517 -14.850 4.870 1.00 14.23 H new ATOM 0 HG13 VAL A 26 10.767 -14.928 4.559 1.00 14.23 H new ATOM 0 HG21 VAL A 26 10.944 -13.916 1.650 1.00 45.15 H new ATOM 0 HG22 VAL A 26 9.756 -13.314 2.830 1.00 45.15 H new ATOM 0 HG23 VAL A 26 10.839 -12.174 1.999 1.00 45.15 H new ATOM 363 N HIS A 27 13.631 -11.693 5.718 1.00 14.41 N ATOM 364 CA HIS A 27 14.690 -11.781 6.717 1.00 51.12 C ATOM 365 C HIS A 27 14.174 -11.373 8.093 1.00 1.34 C ATOM 366 O HIS A 27 14.630 -11.886 9.115 1.00 21.41 O ATOM 367 CB HIS A 27 15.871 -10.895 6.318 1.00 14.14 C ATOM 368 CG HIS A 27 17.179 -11.349 6.887 1.00 23.43 C ATOM 369 ND1 HIS A 27 18.325 -10.582 6.847 1.00 74.42 N ATOM 370 CD2 HIS A 27 17.520 -12.499 7.515 1.00 65.35 C ATOM 371 CE1 HIS A 27 19.314 -11.242 7.423 1.00 51.32 C ATOM 372 NE2 HIS A 27 18.852 -12.408 7.837 1.00 1.20 N ATOM 0 H HIS A 27 13.779 -10.975 5.009 1.00 14.41 H new ATOM 0 HA HIS A 27 15.024 -12.817 6.767 1.00 51.12 H new ATOM 0 HB2 HIS A 27 15.946 -10.871 5.231 1.00 14.14 H new ATOM 0 HB3 HIS A 27 15.676 -9.874 6.646 1.00 14.14 H new ATOM 0 HD2 HIS A 27 16.866 -13.333 7.724 1.00 65.35 H new ATOM 0 HE1 HIS A 27 20.328 -10.888 7.536 1.00 51.32 H new ATOM 0 HE2 HIS A 27 19.396 -13.124 8.318 1.00 1.20 H new ATOM 380 N ARG A 28 13.222 -10.446 8.112 1.00 11.23 N ATOM 381 CA ARG A 28 12.646 -9.968 9.363 1.00 11.53 C ATOM 382 C ARG A 28 11.739 -11.026 9.984 1.00 21.11 C ATOM 383 O ARG A 28 11.556 -11.065 11.202 1.00 72.54 O ATOM 384 CB ARG A 28 11.856 -8.679 9.126 1.00 32.30 C ATOM 385 CG ARG A 28 12.728 -7.438 9.033 1.00 21.03 C ATOM 386 CD ARG A 28 13.410 -7.136 10.359 1.00 71.14 C ATOM 387 NE ARG A 28 13.727 -5.718 10.500 1.00 11.53 N ATOM 388 CZ ARG A 28 14.145 -5.168 11.635 1.00 42.31 C ATOM 389 NH1 ARG A 28 14.296 -5.914 12.721 1.00 44.44 N ATOM 390 NH2 ARG A 28 14.414 -3.869 11.685 1.00 74.21 N ATOM 0 H ARG A 28 12.833 -10.011 7.275 1.00 11.23 H new ATOM 0 HA ARG A 28 13.463 -9.764 10.055 1.00 11.53 H new ATOM 0 HB2 ARG A 28 11.282 -8.779 8.205 1.00 32.30 H new ATOM 0 HB3 ARG A 28 11.139 -8.549 9.936 1.00 32.30 H new ATOM 0 HG2 ARG A 28 13.482 -7.579 8.259 1.00 21.03 H new ATOM 0 HG3 ARG A 28 12.119 -6.585 8.733 1.00 21.03 H new ATOM 0 HD2 ARG A 28 12.762 -7.446 11.179 1.00 71.14 H new ATOM 0 HD3 ARG A 28 14.326 -7.722 10.437 1.00 71.14 H new ATOM 0 HE ARG A 28 13.622 -5.117 9.683 1.00 11.53 H new ATOM 0 HH11 ARG A 28 14.091 -6.913 12.686 1.00 44.44 H new ATOM 0 HH12 ARG A 28 14.617 -5.489 13.591 1.00 44.44 H new ATOM 0 HH21 ARG A 28 14.300 -3.292 10.852 1.00 74.21 H new ATOM 0 HH22 ARG A 28 14.735 -3.448 12.557 1.00 74.21 H new ATOM 404 N LEU A 29 11.174 -11.882 9.140 1.00 13.10 N ATOM 405 CA LEU A 29 10.285 -12.941 9.605 1.00 21.32 C ATOM 406 C LEU A 29 11.015 -13.886 10.555 1.00 74.12 C ATOM 407 O LEU A 29 10.500 -14.234 11.617 1.00 73.01 O ATOM 408 CB LEU A 29 9.728 -13.725 8.416 1.00 73.31 C ATOM 409 CG LEU A 29 8.560 -13.076 7.672 1.00 61.30 C ATOM 410 CD1 LEU A 29 7.249 -13.350 8.393 1.00 5.02 C ATOM 411 CD2 LEU A 29 8.788 -11.579 7.525 1.00 15.11 C ATOM 0 H LEU A 29 11.316 -11.864 8.130 1.00 13.10 H new ATOM 0 HA LEU A 29 9.459 -12.478 10.145 1.00 21.32 H new ATOM 0 HB2 LEU A 29 10.537 -13.892 7.705 1.00 73.31 H new ATOM 0 HB3 LEU A 29 9.408 -14.705 8.770 1.00 73.31 H new ATOM 0 HG LEU A 29 8.500 -13.514 6.676 1.00 61.30 H new ATOM 0 HD11 LEU A 29 6.429 -12.880 7.849 1.00 5.02 H new ATOM 0 HD12 LEU A 29 7.080 -14.426 8.445 1.00 5.02 H new ATOM 0 HD13 LEU A 29 7.296 -12.941 9.402 1.00 5.02 H new ATOM 0 HD21 LEU A 29 7.947 -11.133 6.993 1.00 15.11 H new ATOM 0 HD22 LEU A 29 8.874 -11.125 8.512 1.00 15.11 H new ATOM 0 HD23 LEU A 29 9.706 -11.404 6.964 1.00 15.11 H new ATOM 423 N ALA A 30 12.217 -14.296 10.165 1.00 4.24 N ATOM 424 CA ALA A 30 13.020 -15.197 10.984 1.00 54.42 C ATOM 425 C ALA A 30 13.178 -14.656 12.401 1.00 70.30 C ATOM 426 O ALA A 30 13.341 -15.420 13.352 1.00 40.24 O ATOM 427 CB ALA A 30 14.383 -15.416 10.345 1.00 20.53 C ATOM 0 H ALA A 30 12.657 -14.019 9.287 1.00 4.24 H new ATOM 0 HA ALA A 30 12.501 -16.154 11.044 1.00 54.42 H new ATOM 0 HB1 ALA A 30 14.972 -16.090 10.967 1.00 20.53 H new ATOM 0 HB2 ALA A 30 14.255 -15.854 9.355 1.00 20.53 H new ATOM 0 HB3 ALA A 30 14.900 -14.461 10.255 1.00 20.53 H new ATOM 433 N ASN A 31 13.130 -13.335 12.534 1.00 15.24 N ATOM 434 CA ASN A 31 13.269 -12.692 13.836 1.00 21.42 C ATOM 435 C ASN A 31 11.933 -12.660 14.573 1.00 65.21 C ATOM 436 O ASN A 31 11.890 -12.677 15.802 1.00 21.03 O ATOM 437 CB ASN A 31 13.808 -11.270 13.671 1.00 14.21 C ATOM 438 CG ASN A 31 14.592 -10.804 14.883 1.00 73.22 C ATOM 439 OD1 ASN A 31 14.134 -9.950 15.642 1.00 54.24 O ATOM 440 ND2 ASN A 31 15.781 -11.365 15.069 1.00 34.44 N ATOM 0 H ASN A 31 12.996 -12.689 11.757 1.00 15.24 H new ATOM 0 HA ASN A 31 13.976 -13.275 14.427 1.00 21.42 H new ATOM 0 HB2 ASN A 31 14.448 -11.227 12.789 1.00 14.21 H new ATOM 0 HB3 ASN A 31 12.977 -10.587 13.495 1.00 14.21 H new ATOM 0 HD21 ASN A 31 16.355 -11.092 15.867 1.00 34.44 H new ATOM 0 HD22 ASN A 31 16.121 -12.069 14.414 1.00 34.44 H new ATOM 447 N GLY A 32 10.844 -12.614 13.811 1.00 25.53 N ATOM 448 CA GLY A 32 9.522 -12.581 14.409 1.00 63.23 C ATOM 449 C GLY A 32 8.726 -13.839 14.125 1.00 70.43 C ATOM 450 O GLY A 32 8.662 -14.743 14.957 1.00 12.00 O ATOM 0 H GLY A 32 10.854 -12.599 12.791 1.00 25.53 H new ATOM 0 HA2 GLY A 32 9.617 -12.451 15.487 1.00 63.23 H new ATOM 0 HA3 GLY A 32 8.977 -11.716 14.030 1.00 63.23 H new ATOM 454 N GLY A 33 8.115 -13.898 12.945 1.00 44.01 N ATOM 455 CA GLY A 33 7.326 -15.058 12.575 1.00 33.11 C ATOM 456 C GLY A 33 8.152 -16.127 11.888 1.00 41.35 C ATOM 457 O GLY A 33 9.272 -16.419 12.305 1.00 72.01 O ATOM 0 H GLY A 33 8.153 -13.163 12.239 1.00 44.01 H new ATOM 0 HA2 GLY A 33 6.864 -15.479 13.468 1.00 33.11 H new ATOM 0 HA3 GLY A 33 6.517 -14.747 11.914 1.00 33.11 H new ATOM 461 N ASN A 34 7.598 -16.712 10.831 1.00 60.50 N ATOM 462 CA ASN A 34 8.291 -17.757 10.085 1.00 11.03 C ATOM 463 C ASN A 34 9.023 -17.172 8.881 1.00 13.44 C ATOM 464 O ASN A 34 10.246 -17.044 8.887 1.00 3.03 O ATOM 465 CB ASN A 34 7.299 -18.826 9.623 1.00 53.02 C ATOM 466 CG ASN A 34 7.063 -19.891 10.677 1.00 51.42 C ATOM 467 OD1 ASN A 34 5.941 -20.076 11.147 1.00 14.04 O ATOM 468 ND2 ASN A 34 8.123 -20.596 11.053 1.00 64.05 N ATOM 0 H ASN A 34 6.672 -16.481 10.472 1.00 60.50 H new ATOM 0 HA ASN A 34 9.026 -18.215 10.747 1.00 11.03 H new ATOM 0 HB2 ASN A 34 6.350 -18.352 9.370 1.00 53.02 H new ATOM 0 HB3 ASN A 34 7.673 -19.296 8.713 1.00 53.02 H new ATOM 0 HD21 ASN A 34 8.026 -21.326 11.759 1.00 64.05 H new ATOM 0 HD22 ASN A 34 9.035 -20.408 10.636 1.00 64.05 H new ATOM 475 N GLY A 35 8.263 -16.816 7.849 1.00 24.42 N ATOM 476 CA GLY A 35 8.857 -16.248 6.653 1.00 74.33 C ATOM 477 C GLY A 35 9.025 -17.272 5.547 1.00 3.43 C ATOM 478 O GLY A 35 9.852 -17.098 4.651 1.00 12.24 O ATOM 0 H GLY A 35 7.248 -16.911 7.820 1.00 24.42 H new ATOM 0 HA2 GLY A 35 8.233 -15.429 6.294 1.00 74.33 H new ATOM 0 HA3 GLY A 35 9.829 -15.822 6.901 1.00 74.33 H new