USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 248 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= 0.0495 K(o=-0.57,f=-1.6) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.624 X(o=-0.57,f=-0.91) USER MOD Set 2.1: A 10 THR OG1 : rot -28:sc= -0.0898 USER MOD Set 2.2: A 14 SER OG : rot -105:sc= 0.47 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 K(o=0,f=-1.1) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0179 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 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=-0.00614 X(o=-0.0061,f=-0.24) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.388 -2.221 -6.968 1.00 32.02 N ATOM 2 CA LYS A 1 1.176 -1.629 -5.893 1.00 61.52 C ATOM 3 C LYS A 1 2.157 -2.645 -5.315 1.00 53.03 C ATOM 4 O LYS A 1 1.761 -3.727 -4.882 1.00 71.40 O ATOM 5 CB LYS A 1 0.257 -1.106 -4.787 1.00 50.34 C ATOM 6 CG LYS A 1 0.923 -0.095 -3.871 1.00 5.35 C ATOM 7 CD LYS A 1 1.058 1.262 -4.541 1.00 13.32 C ATOM 8 CE LYS A 1 -0.186 2.112 -4.332 1.00 52.52 C ATOM 9 NZ LYS A 1 -0.210 3.292 -5.241 1.00 14.23 N ATOM 0 H1 LYS A 1 -0.272 -1.512 -7.346 1.00 32.02 H new ATOM 0 H2 LYS A 1 1.022 -2.543 -7.727 1.00 32.02 H new ATOM 0 H3 LYS A 1 -0.149 -3.032 -6.599 1.00 32.02 H new ATOM 0 HA LYS A 1 1.744 -0.797 -6.309 1.00 61.52 H new ATOM 0 HB2 LYS A 1 -0.621 -0.648 -5.242 1.00 50.34 H new ATOM 0 HB3 LYS A 1 -0.095 -1.948 -4.190 1.00 50.34 H new ATOM 0 HG2 LYS A 1 0.340 0.007 -2.956 1.00 5.35 H new ATOM 0 HG3 LYS A 1 1.909 -0.459 -3.582 1.00 5.35 H new ATOM 0 HD2 LYS A 1 1.927 1.782 -4.139 1.00 13.32 H new ATOM 0 HD3 LYS A 1 1.232 1.126 -5.608 1.00 13.32 H new ATOM 0 HE2 LYS A 1 -1.074 1.504 -4.503 1.00 52.52 H new ATOM 0 HE3 LYS A 1 -0.225 2.450 -3.297 1.00 52.52 H new ATOM 0 HZ1 LYS A 1 -1.073 3.846 -5.068 1.00 14.23 H new ATOM 0 HZ2 LYS A 1 0.625 3.886 -5.061 1.00 14.23 H new ATOM 0 HZ3 LYS A 1 -0.198 2.969 -6.230 1.00 14.23 H new ATOM 23 N TYR A 2 3.436 -2.288 -5.311 1.00 22.43 N ATOM 24 CA TYR A 2 4.473 -3.169 -4.787 1.00 22.24 C ATOM 25 C TYR A 2 5.703 -2.372 -4.364 1.00 42.42 C ATOM 26 O TYR A 2 6.211 -1.544 -5.121 1.00 72.05 O ATOM 27 CB TYR A 2 4.863 -4.212 -5.835 1.00 64.40 C ATOM 28 CG TYR A 2 3.909 -5.383 -5.909 1.00 41.10 C ATOM 29 CD1 TYR A 2 3.540 -6.077 -4.764 1.00 35.03 C ATOM 30 CD2 TYR A 2 3.376 -5.794 -7.125 1.00 1.13 C ATOM 31 CE1 TYR A 2 2.669 -7.147 -4.827 1.00 34.41 C ATOM 32 CE2 TYR A 2 2.503 -6.862 -7.197 1.00 63.32 C ATOM 33 CZ TYR A 2 2.153 -7.536 -6.046 1.00 30.12 C ATOM 34 OH TYR A 2 1.284 -8.601 -6.113 1.00 10.12 O ATOM 0 H TYR A 2 3.780 -1.395 -5.664 1.00 22.43 H new ATOM 0 HA TYR A 2 4.073 -3.677 -3.910 1.00 22.24 H new ATOM 0 HB2 TYR A 2 4.912 -3.732 -6.812 1.00 64.40 H new ATOM 0 HB3 TYR A 2 5.863 -4.583 -5.612 1.00 64.40 H new ATOM 0 HD1 TYR A 2 3.941 -5.775 -3.808 1.00 35.03 H new ATOM 0 HD2 TYR A 2 3.649 -5.270 -8.029 1.00 1.13 H new ATOM 0 HE1 TYR A 2 2.393 -7.676 -3.927 1.00 34.41 H new ATOM 0 HE2 TYR A 2 2.097 -7.168 -8.150 1.00 63.32 H new ATOM 0 HH TYR A 2 1.013 -8.744 -7.044 1.00 10.12 H new ATOM 44 N TYR A 3 6.178 -2.627 -3.150 1.00 75.41 N ATOM 45 CA TYR A 3 7.347 -1.933 -2.624 1.00 71.05 C ATOM 46 C TYR A 3 7.133 -0.422 -2.633 1.00 20.52 C ATOM 47 O TYR A 3 8.081 0.349 -2.774 1.00 15.52 O ATOM 48 CB TYR A 3 8.588 -2.288 -3.445 1.00 23.15 C ATOM 49 CG TYR A 3 9.888 -1.919 -2.766 1.00 22.41 C ATOM 50 CD1 TYR A 3 10.118 -2.247 -1.436 1.00 31.54 C ATOM 51 CD2 TYR A 3 10.887 -1.244 -3.456 1.00 3.52 C ATOM 52 CE1 TYR A 3 11.304 -1.912 -0.812 1.00 13.25 C ATOM 53 CE2 TYR A 3 12.077 -0.905 -2.840 1.00 71.12 C ATOM 54 CZ TYR A 3 12.280 -1.241 -1.518 1.00 1.10 C ATOM 55 OH TYR A 3 13.463 -0.906 -0.900 1.00 63.03 O ATOM 0 H TYR A 3 5.771 -3.310 -2.511 1.00 75.41 H new ATOM 0 HA TYR A 3 7.496 -2.255 -1.593 1.00 71.05 H new ATOM 0 HB2 TYR A 3 8.585 -3.359 -3.648 1.00 23.15 H new ATOM 0 HB3 TYR A 3 8.534 -1.781 -4.408 1.00 23.15 H new ATOM 0 HD1 TYR A 3 9.356 -2.773 -0.880 1.00 31.54 H new ATOM 0 HD2 TYR A 3 10.731 -0.980 -4.491 1.00 3.52 H new ATOM 0 HE1 TYR A 3 11.466 -2.174 0.223 1.00 13.25 H new ATOM 0 HE2 TYR A 3 12.843 -0.380 -3.391 1.00 71.12 H new ATOM 0 HH TYR A 3 14.043 -0.438 -1.536 1.00 63.03 H new ATOM 65 N GLY A 4 5.879 -0.008 -2.480 1.00 11.10 N ATOM 66 CA GLY A 4 5.561 1.408 -2.472 1.00 44.11 C ATOM 67 C GLY A 4 5.918 2.089 -3.778 1.00 53.45 C ATOM 68 O GLY A 4 6.443 3.202 -3.783 1.00 32.12 O ATOM 0 H GLY A 4 5.078 -0.628 -2.361 1.00 11.10 H new ATOM 0 HA2 GLY A 4 4.496 1.537 -2.278 1.00 44.11 H new ATOM 0 HA3 GLY A 4 6.095 1.893 -1.655 1.00 44.11 H new ATOM 72 N ASN A 5 5.633 1.419 -4.890 1.00 51.44 N ATOM 73 CA ASN A 5 5.929 1.966 -6.209 1.00 50.55 C ATOM 74 C ASN A 5 7.396 2.371 -6.314 1.00 25.41 C ATOM 75 O ASN A 5 7.724 3.556 -6.348 1.00 71.01 O ATOM 76 CB ASN A 5 5.034 3.174 -6.496 1.00 42.03 C ATOM 77 CG ASN A 5 4.815 3.392 -7.981 1.00 62.30 C ATOM 78 OD1 ASN A 5 5.586 2.910 -8.811 1.00 24.42 O ATOM 79 ND2 ASN A 5 3.760 4.121 -8.322 1.00 54.44 N ATOM 0 H ASN A 5 5.198 0.497 -4.904 1.00 51.44 H new ATOM 0 HA ASN A 5 5.731 1.190 -6.949 1.00 50.55 H new ATOM 0 HB2 ASN A 5 4.070 3.033 -6.006 1.00 42.03 H new ATOM 0 HB3 ASN A 5 5.484 4.067 -6.063 1.00 42.03 H new ATOM 0 HD21 ASN A 5 3.561 4.302 -9.306 1.00 54.44 H new ATOM 0 HD22 ASN A 5 3.148 4.501 -7.600 1.00 54.44 H new ATOM 86 N GLY A 6 8.277 1.375 -6.365 1.00 13.31 N ATOM 87 CA GLY A 6 9.699 1.647 -6.465 1.00 53.15 C ATOM 88 C GLY A 6 10.048 2.457 -7.698 1.00 65.12 C ATOM 89 O GLY A 6 9.294 2.479 -8.671 1.00 34.45 O ATOM 0 H GLY A 6 8.031 0.386 -6.339 1.00 13.31 H new ATOM 0 HA2 GLY A 6 10.026 2.185 -5.576 1.00 53.15 H new ATOM 0 HA3 GLY A 6 10.246 0.704 -6.486 1.00 53.15 H new ATOM 93 N VAL A 7 11.196 3.127 -7.659 1.00 20.44 N ATOM 94 CA VAL A 7 11.644 3.942 -8.781 1.00 2.42 C ATOM 95 C VAL A 7 12.201 3.074 -9.904 1.00 10.34 C ATOM 96 O VAL A 7 12.274 3.502 -11.056 1.00 1.30 O ATOM 97 CB VAL A 7 12.722 4.953 -8.345 1.00 62.41 C ATOM 98 CG1 VAL A 7 12.127 6.003 -7.420 1.00 21.02 C ATOM 99 CG2 VAL A 7 13.884 4.235 -7.674 1.00 14.33 C ATOM 0 H VAL A 7 11.832 3.121 -6.862 1.00 20.44 H new ATOM 0 HA VAL A 7 10.772 4.486 -9.145 1.00 2.42 H new ATOM 0 HB VAL A 7 13.101 5.460 -9.233 1.00 62.41 H new ATOM 0 HG11 VAL A 7 12.903 6.708 -7.123 1.00 21.02 H new ATOM 0 HG12 VAL A 7 11.332 6.537 -7.940 1.00 21.02 H new ATOM 0 HG13 VAL A 7 11.719 5.518 -6.533 1.00 21.02 H new ATOM 0 HG21 VAL A 7 14.636 4.964 -7.372 1.00 14.33 H new ATOM 0 HG22 VAL A 7 13.523 3.701 -6.795 1.00 14.33 H new ATOM 0 HG23 VAL A 7 14.326 3.525 -8.373 1.00 14.33 H new ATOM 109 N HIS A 8 12.593 1.851 -9.560 1.00 14.30 N ATOM 110 CA HIS A 8 13.142 0.921 -10.540 1.00 3.12 C ATOM 111 C HIS A 8 12.040 0.358 -11.432 1.00 23.41 C ATOM 112 O HIS A 8 11.070 -0.222 -10.945 1.00 15.41 O ATOM 113 CB HIS A 8 13.877 -0.220 -9.835 1.00 42.50 C ATOM 114 CG HIS A 8 14.802 0.243 -8.752 1.00 22.14 C ATOM 115 ND1 HIS A 8 14.398 0.433 -7.447 1.00 71.11 N ATOM 116 CD2 HIS A 8 16.120 0.552 -8.784 1.00 54.15 C ATOM 117 CE1 HIS A 8 15.426 0.841 -6.725 1.00 21.42 C ATOM 118 NE2 HIS A 8 16.483 0.921 -7.513 1.00 22.34 N ATOM 0 H HIS A 8 12.541 1.481 -8.611 1.00 14.30 H new ATOM 0 HA HIS A 8 13.848 1.466 -11.166 1.00 3.12 H new ATOM 0 HB2 HIS A 8 13.144 -0.904 -9.408 1.00 42.50 H new ATOM 0 HB3 HIS A 8 14.448 -0.784 -10.573 1.00 42.50 H new ATOM 0 HD2 HIS A 8 16.766 0.515 -9.649 1.00 54.15 H new ATOM 0 HE1 HIS A 8 15.406 1.070 -5.670 1.00 21.42 H new ATOM 0 HE2 HIS A 8 17.417 1.210 -7.224 1.00 22.34 H new ATOM 126 N SER A 9 12.197 0.532 -12.740 1.00 44.32 N ATOM 127 CA SER A 9 11.214 0.045 -13.700 1.00 15.30 C ATOM 128 C SER A 9 11.351 -1.461 -13.902 1.00 42.43 C ATOM 129 O SER A 9 12.284 -2.085 -13.395 1.00 73.14 O ATOM 130 CB SER A 9 11.375 0.768 -15.039 1.00 14.13 C ATOM 131 OG SER A 9 12.484 0.263 -15.761 1.00 21.41 O ATOM 0 H SER A 9 12.996 1.007 -13.159 1.00 44.32 H new ATOM 0 HA SER A 9 10.221 0.251 -13.301 1.00 15.30 H new ATOM 0 HB2 SER A 9 10.467 0.650 -15.631 1.00 14.13 H new ATOM 0 HB3 SER A 9 11.506 1.836 -14.866 1.00 14.13 H new ATOM 0 HG SER A 9 12.564 0.740 -16.613 1.00 21.41 H new ATOM 137 N THR A 10 10.415 -2.039 -14.648 1.00 33.32 N ATOM 138 CA THR A 10 10.429 -3.471 -14.917 1.00 62.43 C ATOM 139 C THR A 10 11.615 -3.854 -15.796 1.00 53.40 C ATOM 140 O THR A 10 11.996 -5.022 -15.868 1.00 43.14 O ATOM 141 CB THR A 10 9.128 -3.927 -15.604 1.00 72.00 C ATOM 142 OG1 THR A 10 9.172 -5.337 -15.851 1.00 14.14 O ATOM 143 CG2 THR A 10 8.919 -3.184 -16.915 1.00 30.10 C ATOM 0 H THR A 10 9.637 -1.537 -15.077 1.00 33.32 H new ATOM 0 HA THR A 10 10.517 -3.972 -13.953 1.00 62.43 H new ATOM 0 HB THR A 10 8.294 -3.701 -14.939 1.00 72.00 H new ATOM 0 HG1 THR A 10 10.104 -5.621 -15.959 1.00 14.14 H new ATOM 0 HG21 THR A 10 7.994 -3.523 -17.382 1.00 30.10 H new ATOM 0 HG22 THR A 10 8.856 -2.113 -16.720 1.00 30.10 H new ATOM 0 HG23 THR A 10 9.757 -3.383 -17.583 1.00 30.10 H new ATOM 151 N LYS A 11 12.195 -2.862 -16.463 1.00 1.53 N ATOM 152 CA LYS A 11 13.340 -3.093 -17.336 1.00 13.41 C ATOM 153 C LYS A 11 14.466 -3.792 -16.583 1.00 24.25 C ATOM 154 O LYS A 11 14.917 -4.867 -16.979 1.00 4.30 O ATOM 155 CB LYS A 11 13.843 -1.767 -17.912 1.00 62.44 C ATOM 156 CG LYS A 11 14.794 -1.936 -19.085 1.00 33.20 C ATOM 157 CD LYS A 11 15.128 -0.601 -19.729 1.00 12.13 C ATOM 158 CE LYS A 11 16.116 -0.766 -20.873 1.00 5.43 C ATOM 159 NZ LYS A 11 17.515 -0.905 -20.381 1.00 43.32 N ATOM 0 H LYS A 11 11.891 -1.890 -16.416 1.00 1.53 H new ATOM 0 HA LYS A 11 13.018 -3.739 -18.153 1.00 13.41 H new ATOM 0 HB2 LYS A 11 12.988 -1.171 -18.231 1.00 62.44 H new ATOM 0 HB3 LYS A 11 14.346 -1.206 -17.125 1.00 62.44 H new ATOM 0 HG2 LYS A 11 15.711 -2.416 -18.745 1.00 33.20 H new ATOM 0 HG3 LYS A 11 14.345 -2.596 -19.827 1.00 33.20 H new ATOM 0 HD2 LYS A 11 14.215 -0.136 -20.100 1.00 12.13 H new ATOM 0 HD3 LYS A 11 15.546 0.071 -18.980 1.00 12.13 H new ATOM 0 HE2 LYS A 11 15.848 -1.644 -21.460 1.00 5.43 H new ATOM 0 HE3 LYS A 11 16.049 0.095 -21.538 1.00 5.43 H new ATOM 0 HZ1 LYS A 11 18.158 -1.015 -21.191 1.00 43.32 H new ATOM 0 HZ2 LYS A 11 17.779 -0.056 -19.842 1.00 43.32 H new ATOM 0 HZ3 LYS A 11 17.585 -1.741 -19.766 1.00 43.32 H new ATOM 173 N SER A 12 14.916 -3.176 -15.494 1.00 33.44 N ATOM 174 CA SER A 12 15.991 -3.739 -14.686 1.00 24.40 C ATOM 175 C SER A 12 15.584 -5.090 -14.104 1.00 44.23 C ATOM 176 O SER A 12 16.432 -5.927 -13.796 1.00 51.41 O ATOM 177 CB SER A 12 16.367 -2.778 -13.557 1.00 43.52 C ATOM 178 OG SER A 12 17.622 -3.119 -12.993 1.00 14.40 O ATOM 0 H SER A 12 14.552 -2.287 -15.151 1.00 33.44 H new ATOM 0 HA SER A 12 16.857 -3.887 -15.331 1.00 24.40 H new ATOM 0 HB2 SER A 12 16.402 -1.758 -13.940 1.00 43.52 H new ATOM 0 HB3 SER A 12 15.599 -2.802 -12.784 1.00 43.52 H new ATOM 0 HG SER A 12 17.840 -2.489 -12.275 1.00 14.40 H new ATOM 184 N GLY A 13 14.279 -5.294 -13.957 1.00 32.52 N ATOM 185 CA GLY A 13 13.781 -6.544 -13.413 1.00 33.15 C ATOM 186 C GLY A 13 12.542 -6.352 -12.561 1.00 34.44 C ATOM 187 O GLY A 13 12.629 -5.902 -11.418 1.00 70.13 O ATOM 0 H GLY A 13 13.558 -4.617 -14.205 1.00 32.52 H new ATOM 0 HA2 GLY A 13 13.554 -7.228 -14.231 1.00 33.15 H new ATOM 0 HA3 GLY A 13 14.562 -7.013 -12.814 1.00 33.15 H new ATOM 191 N SER A 14 11.384 -6.693 -13.118 1.00 31.34 N ATOM 192 CA SER A 14 10.121 -6.551 -12.403 1.00 73.01 C ATOM 193 C SER A 14 10.104 -7.423 -11.151 1.00 55.31 C ATOM 194 O SER A 14 10.068 -6.917 -10.029 1.00 45.35 O ATOM 195 CB SER A 14 8.950 -6.925 -13.314 1.00 40.45 C ATOM 196 OG SER A 14 9.372 -7.783 -14.360 1.00 53.24 O ATOM 0 H SER A 14 11.294 -7.069 -14.062 1.00 31.34 H new ATOM 0 HA SER A 14 10.019 -5.509 -12.100 1.00 73.01 H new ATOM 0 HB2 SER A 14 8.172 -7.415 -12.729 1.00 40.45 H new ATOM 0 HB3 SER A 14 8.510 -6.021 -13.736 1.00 40.45 H new ATOM 0 HG SER A 14 9.415 -7.279 -15.199 1.00 53.24 H new ATOM 202 N SER A 15 10.128 -8.736 -11.352 1.00 24.41 N ATOM 203 CA SER A 15 10.112 -9.680 -10.240 1.00 71.14 C ATOM 204 C SER A 15 11.417 -9.614 -9.452 1.00 74.24 C ATOM 205 O SER A 15 11.434 -9.820 -8.239 1.00 15.03 O ATOM 206 CB SER A 15 9.885 -11.103 -10.755 1.00 11.11 C ATOM 207 OG SER A 15 9.179 -11.882 -9.805 1.00 23.32 O ATOM 0 H SER A 15 10.159 -9.171 -12.274 1.00 24.41 H new ATOM 0 HA SER A 15 9.293 -9.407 -9.575 1.00 71.14 H new ATOM 0 HB2 SER A 15 9.326 -11.070 -11.690 1.00 11.11 H new ATOM 0 HB3 SER A 15 10.845 -11.572 -10.973 1.00 11.11 H new ATOM 0 HG SER A 15 9.045 -12.786 -10.158 1.00 23.32 H new ATOM 213 N VAL A 16 12.509 -9.326 -10.152 1.00 44.32 N ATOM 214 CA VAL A 16 13.820 -9.231 -9.520 1.00 34.35 C ATOM 215 C VAL A 16 13.875 -8.062 -8.542 1.00 60.44 C ATOM 216 O VAL A 16 14.528 -8.140 -7.503 1.00 33.05 O ATOM 217 CB VAL A 16 14.937 -9.065 -10.566 1.00 4.20 C ATOM 218 CG1 VAL A 16 16.294 -8.955 -9.886 1.00 14.00 C ATOM 219 CG2 VAL A 16 14.919 -10.222 -11.553 1.00 60.02 C ATOM 0 H VAL A 16 12.512 -9.154 -11.157 1.00 44.32 H new ATOM 0 HA VAL A 16 13.978 -10.163 -8.977 1.00 34.35 H new ATOM 0 HB VAL A 16 14.758 -8.143 -11.119 1.00 4.20 H new ATOM 0 HG11 VAL A 16 17.071 -8.838 -10.641 1.00 14.00 H new ATOM 0 HG12 VAL A 16 16.300 -8.090 -9.223 1.00 14.00 H new ATOM 0 HG13 VAL A 16 16.485 -9.858 -9.306 1.00 14.00 H new ATOM 0 HG21 VAL A 16 15.715 -10.088 -12.285 1.00 60.02 H new ATOM 0 HG22 VAL A 16 15.072 -11.159 -11.018 1.00 60.02 H new ATOM 0 HG23 VAL A 16 13.957 -10.249 -12.064 1.00 60.02 H new ATOM 229 N ASN A 17 13.185 -6.979 -8.884 1.00 72.23 N ATOM 230 CA ASN A 17 13.155 -5.793 -8.037 1.00 3.32 C ATOM 231 C ASN A 17 12.229 -6.000 -6.842 1.00 71.15 C ATOM 232 O ASN A 17 12.683 -6.114 -5.704 1.00 44.41 O ATOM 233 CB ASN A 17 12.700 -4.575 -8.844 1.00 24.10 C ATOM 234 CG ASN A 17 12.763 -3.292 -8.039 1.00 15.52 C ATOM 235 OD1 ASN A 17 11.740 -2.657 -7.782 1.00 55.40 O ATOM 236 ND2 ASN A 17 13.967 -2.903 -7.636 1.00 61.54 N ATOM 0 H ASN A 17 12.639 -6.898 -9.742 1.00 72.23 H new ATOM 0 HA ASN A 17 14.165 -5.618 -7.665 1.00 3.32 H new ATOM 0 HB2 ASN A 17 13.326 -4.476 -9.731 1.00 24.10 H new ATOM 0 HB3 ASN A 17 11.679 -4.733 -9.191 1.00 24.10 H new ATOM 0 HD21 ASN A 17 14.070 -2.047 -7.091 1.00 61.54 H new ATOM 0 HD22 ASN A 17 14.788 -3.460 -7.872 1.00 61.54 H new ATOM 243 N TRP A 18 10.929 -6.049 -7.111 1.00 23.12 N ATOM 244 CA TRP A 18 9.939 -6.244 -6.058 1.00 55.42 C ATOM 245 C TRP A 18 10.282 -7.460 -5.205 1.00 43.40 C ATOM 246 O TRP A 18 10.213 -7.408 -3.978 1.00 23.22 O ATOM 247 CB TRP A 18 8.545 -6.409 -6.666 1.00 34.03 C ATOM 248 CG TRP A 18 8.236 -5.399 -7.729 1.00 2.42 C ATOM 249 CD1 TRP A 18 7.695 -5.642 -8.959 1.00 31.23 C ATOM 250 CD2 TRP A 18 8.453 -3.985 -7.656 1.00 61.24 C ATOM 251 NE1 TRP A 18 7.562 -4.465 -9.655 1.00 62.24 N ATOM 252 CE2 TRP A 18 8.019 -3.434 -8.878 1.00 63.11 C ATOM 253 CE3 TRP A 18 8.969 -3.131 -6.678 1.00 64.41 C ATOM 254 CZ2 TRP A 18 8.088 -2.069 -9.145 1.00 23.41 C ATOM 255 CZ3 TRP A 18 9.037 -1.777 -6.945 1.00 25.14 C ATOM 256 CH2 TRP A 18 8.598 -1.257 -8.169 1.00 43.32 C ATOM 0 H TRP A 18 10.536 -5.957 -8.048 1.00 23.12 H new ATOM 0 HA TRP A 18 9.947 -5.362 -5.418 1.00 55.42 H new ATOM 0 HB2 TRP A 18 8.458 -7.410 -7.089 1.00 34.03 H new ATOM 0 HB3 TRP A 18 7.800 -6.332 -5.874 1.00 34.03 H new ATOM 0 HD1 TRP A 18 7.413 -6.616 -9.330 1.00 31.23 H new ATOM 0 HE1 TRP A 18 7.184 -4.374 -10.598 1.00 62.24 H new ATOM 0 HE3 TRP A 18 9.309 -3.522 -5.730 1.00 64.41 H new ATOM 0 HZ2 TRP A 18 7.751 -1.666 -10.089 1.00 23.41 H new ATOM 0 HZ3 TRP A 18 9.436 -1.108 -6.197 1.00 25.14 H new ATOM 0 HH2 TRP A 18 8.663 -0.194 -8.346 1.00 43.32 H new ATOM 267 N GLY A 19 10.653 -8.554 -5.863 1.00 44.34 N ATOM 268 CA GLY A 19 11.003 -9.767 -5.148 1.00 74.22 C ATOM 269 C GLY A 19 12.049 -9.529 -4.077 1.00 54.45 C ATOM 270 O GLY A 19 11.806 -9.780 -2.898 1.00 22.23 O ATOM 0 H GLY A 19 10.717 -8.622 -6.879 1.00 44.34 H new ATOM 0 HA2 GLY A 19 10.107 -10.186 -4.690 1.00 74.22 H new ATOM 0 HA3 GLY A 19 11.375 -10.508 -5.856 1.00 74.22 H new ATOM 274 N GLU A 20 13.215 -9.043 -4.490 1.00 25.21 N ATOM 275 CA GLU A 20 14.303 -8.773 -3.556 1.00 73.54 C ATOM 276 C GLU A 20 13.840 -7.847 -2.435 1.00 60.52 C ATOM 277 O GLU A 20 14.139 -8.077 -1.264 1.00 11.54 O ATOM 278 CB GLU A 20 15.492 -8.149 -4.290 1.00 74.51 C ATOM 279 CG GLU A 20 16.825 -8.790 -3.943 1.00 41.04 C ATOM 280 CD GLU A 20 17.927 -7.769 -3.738 1.00 11.33 C ATOM 281 OE1 GLU A 20 17.644 -6.698 -3.160 1.00 63.24 O ATOM 282 OE2 GLU A 20 19.073 -8.041 -4.154 1.00 55.23 O ATOM 0 H GLU A 20 13.431 -8.828 -5.463 1.00 25.21 H new ATOM 0 HA GLU A 20 14.614 -9.721 -3.116 1.00 73.54 H new ATOM 0 HB2 GLU A 20 15.328 -8.230 -5.365 1.00 74.51 H new ATOM 0 HB3 GLU A 20 15.537 -7.086 -4.054 1.00 74.51 H new ATOM 0 HG2 GLU A 20 16.713 -9.385 -3.037 1.00 41.04 H new ATOM 0 HG3 GLU A 20 17.113 -9.475 -4.740 1.00 41.04 H new ATOM 289 N ALA A 21 13.109 -6.800 -2.804 1.00 64.51 N ATOM 290 CA ALA A 21 12.604 -5.840 -1.831 1.00 30.54 C ATOM 291 C ALA A 21 11.821 -6.540 -0.725 1.00 25.43 C ATOM 292 O ALA A 21 12.132 -6.393 0.458 1.00 72.33 O ATOM 293 CB ALA A 21 11.733 -4.800 -2.519 1.00 10.12 C ATOM 0 H ALA A 21 12.854 -6.595 -3.770 1.00 64.51 H new ATOM 0 HA ALA A 21 13.458 -5.339 -1.375 1.00 30.54 H new ATOM 0 HB1 ALA A 21 11.363 -4.089 -1.780 1.00 10.12 H new ATOM 0 HB2 ALA A 21 12.322 -4.271 -3.268 1.00 10.12 H new ATOM 0 HB3 ALA A 21 10.890 -5.294 -3.002 1.00 10.12 H new ATOM 299 N PHE A 22 10.805 -7.302 -1.116 1.00 51.51 N ATOM 300 CA PHE A 22 9.976 -8.023 -0.157 1.00 65.12 C ATOM 301 C PHE A 22 10.776 -9.127 0.530 1.00 54.51 C ATOM 302 O PHE A 22 10.467 -9.524 1.653 1.00 35.11 O ATOM 303 CB PHE A 22 8.755 -8.623 -0.856 1.00 55.42 C ATOM 304 CG PHE A 22 7.945 -7.613 -1.619 1.00 31.12 C ATOM 305 CD1 PHE A 22 7.634 -6.386 -1.055 1.00 64.03 C ATOM 306 CD2 PHE A 22 7.494 -7.892 -2.899 1.00 50.40 C ATOM 307 CE1 PHE A 22 6.890 -5.455 -1.754 1.00 52.34 C ATOM 308 CE2 PHE A 22 6.750 -6.964 -3.603 1.00 74.11 C ATOM 309 CZ PHE A 22 6.446 -5.745 -3.030 1.00 0.33 C ATOM 0 H PHE A 22 10.536 -7.436 -2.091 1.00 51.51 H new ATOM 0 HA PHE A 22 9.641 -7.315 0.601 1.00 65.12 H new ATOM 0 HB2 PHE A 22 9.085 -9.404 -1.541 1.00 55.42 H new ATOM 0 HB3 PHE A 22 8.118 -9.100 -0.111 1.00 55.42 H new ATOM 0 HD1 PHE A 22 7.977 -6.155 -0.057 1.00 64.03 H new ATOM 0 HD2 PHE A 22 7.726 -8.845 -3.351 1.00 50.40 H new ATOM 0 HE1 PHE A 22 6.656 -4.502 -1.304 1.00 52.34 H new ATOM 0 HE2 PHE A 22 6.406 -7.192 -4.601 1.00 74.11 H new ATOM 0 HZ PHE A 22 5.863 -5.020 -3.578 1.00 0.33 H new ATOM 319 N SER A 23 11.804 -9.617 -0.154 1.00 25.22 N ATOM 320 CA SER A 23 12.646 -10.678 0.388 1.00 41.22 C ATOM 321 C SER A 23 13.341 -10.220 1.667 1.00 73.42 C ATOM 322 O SER A 23 13.630 -11.026 2.551 1.00 12.22 O ATOM 323 CB SER A 23 13.688 -11.109 -0.646 1.00 3.21 C ATOM 324 OG SER A 23 14.110 -12.443 -0.419 1.00 50.44 O ATOM 0 H SER A 23 12.074 -9.297 -1.084 1.00 25.22 H new ATOM 0 HA SER A 23 12.008 -11.529 0.627 1.00 41.22 H new ATOM 0 HB2 SER A 23 13.268 -11.023 -1.648 1.00 3.21 H new ATOM 0 HB3 SER A 23 14.547 -10.440 -0.602 1.00 3.21 H new ATOM 0 HG SER A 23 14.775 -12.695 -1.094 1.00 50.44 H new ATOM 330 N ALA A 24 13.606 -8.921 1.757 1.00 74.24 N ATOM 331 CA ALA A 24 14.264 -8.355 2.927 1.00 3.02 C ATOM 332 C ALA A 24 13.434 -8.579 4.186 1.00 13.33 C ATOM 333 O ALA A 24 13.976 -8.746 5.278 1.00 51.21 O ATOM 334 CB ALA A 24 14.523 -6.870 2.720 1.00 23.03 C ATOM 0 H ALA A 24 13.375 -8.241 1.033 1.00 74.24 H new ATOM 0 HA ALA A 24 15.219 -8.864 3.058 1.00 3.02 H new ATOM 0 HB1 ALA A 24 15.015 -6.460 3.602 1.00 23.03 H new ATOM 0 HB2 ALA A 24 15.164 -6.730 1.849 1.00 23.03 H new ATOM 0 HB3 ALA A 24 13.576 -6.354 2.560 1.00 23.03 H new ATOM 340 N GLY A 25 12.114 -8.580 4.027 1.00 54.22 N ATOM 341 CA GLY A 25 11.230 -8.783 5.160 1.00 54.14 C ATOM 342 C GLY A 25 11.073 -10.248 5.517 1.00 13.53 C ATOM 343 O GLY A 25 11.021 -10.605 6.694 1.00 3.33 O ATOM 0 H GLY A 25 11.641 -8.444 3.134 1.00 54.22 H new ATOM 0 HA2 GLY A 25 11.619 -8.242 6.022 1.00 54.14 H new ATOM 0 HA3 GLY A 25 10.251 -8.360 4.934 1.00 54.14 H new ATOM 347 N VAL A 26 10.995 -11.099 4.499 1.00 12.32 N ATOM 348 CA VAL A 26 10.842 -12.533 4.712 1.00 60.01 C ATOM 349 C VAL A 26 11.944 -13.075 5.616 1.00 52.05 C ATOM 350 O VAL A 26 11.687 -13.877 6.514 1.00 75.44 O ATOM 351 CB VAL A 26 10.862 -13.303 3.378 1.00 33.43 C ATOM 352 CG1 VAL A 26 10.624 -14.787 3.615 1.00 72.01 C ATOM 353 CG2 VAL A 26 9.826 -12.735 2.420 1.00 71.20 C ATOM 0 H VAL A 26 11.035 -10.820 3.519 1.00 12.32 H new ATOM 0 HA VAL A 26 9.876 -12.681 5.194 1.00 60.01 H new ATOM 0 HB VAL A 26 11.846 -13.185 2.924 1.00 33.43 H new ATOM 0 HG11 VAL A 26 10.641 -15.315 2.662 1.00 72.01 H new ATOM 0 HG12 VAL A 26 11.406 -15.182 4.263 1.00 72.01 H new ATOM 0 HG13 VAL A 26 9.653 -14.928 4.090 1.00 72.01 H new ATOM 0 HG21 VAL A 26 9.854 -13.291 1.483 1.00 71.20 H new ATOM 0 HG22 VAL A 26 8.834 -12.821 2.864 1.00 71.20 H new ATOM 0 HG23 VAL A 26 10.047 -11.685 2.226 1.00 71.20 H new ATOM 363 N HIS A 27 13.173 -12.631 5.372 1.00 11.05 N ATOM 364 CA HIS A 27 14.315 -13.071 6.166 1.00 44.35 C ATOM 365 C HIS A 27 14.113 -12.739 7.641 1.00 53.21 C ATOM 366 O HIS A 27 14.344 -13.576 8.513 1.00 64.41 O ATOM 367 CB HIS A 27 15.599 -12.416 5.655 1.00 25.13 C ATOM 368 CG HIS A 27 16.826 -12.838 6.405 1.00 15.10 C ATOM 369 ND1 HIS A 27 17.280 -12.186 7.532 1.00 44.45 N ATOM 370 CD2 HIS A 27 17.692 -13.854 6.185 1.00 61.03 C ATOM 371 CE1 HIS A 27 18.375 -12.781 7.971 1.00 72.23 C ATOM 372 NE2 HIS A 27 18.646 -13.797 7.171 1.00 33.12 N ATOM 0 H HIS A 27 13.403 -11.968 4.632 1.00 11.05 H new ATOM 0 HA HIS A 27 14.401 -14.153 6.065 1.00 44.35 H new ATOM 0 HB2 HIS A 27 15.726 -12.659 4.600 1.00 25.13 H new ATOM 0 HB3 HIS A 27 15.496 -11.333 5.722 1.00 25.13 H new ATOM 0 HD2 HIS A 27 17.642 -14.576 5.383 1.00 61.03 H new ATOM 0 HE1 HIS A 27 18.950 -12.487 8.836 1.00 72.23 H new ATOM 0 HE2 HIS A 27 19.435 -14.435 7.270 1.00 33.12 H new ATOM 380 N ARG A 28 13.680 -11.512 7.912 1.00 13.04 N ATOM 381 CA ARG A 28 13.448 -11.069 9.282 1.00 60.20 C ATOM 382 C ARG A 28 12.374 -11.919 9.954 1.00 73.42 C ATOM 383 O ARG A 28 12.558 -12.403 11.072 1.00 42.14 O ATOM 384 CB ARG A 28 13.034 -9.597 9.301 1.00 2.43 C ATOM 385 CG ARG A 28 14.179 -8.638 9.016 1.00 61.52 C ATOM 386 CD ARG A 28 15.219 -8.667 10.125 1.00 65.45 C ATOM 387 NE ARG A 28 14.627 -8.424 11.437 1.00 4.21 N ATOM 388 CZ ARG A 28 15.232 -8.719 12.582 1.00 30.44 C ATOM 389 NH1 ARG A 28 16.440 -9.266 12.576 1.00 32.23 N ATOM 390 NH2 ARG A 28 14.628 -8.467 13.737 1.00 65.50 N ATOM 0 H ARG A 28 13.483 -10.807 7.202 1.00 13.04 H new ATOM 0 HA ARG A 28 14.379 -11.185 9.837 1.00 60.20 H new ATOM 0 HB2 ARG A 28 12.248 -9.440 8.563 1.00 2.43 H new ATOM 0 HB3 ARG A 28 12.608 -9.361 10.276 1.00 2.43 H new ATOM 0 HG2 ARG A 28 14.649 -8.902 8.068 1.00 61.52 H new ATOM 0 HG3 ARG A 28 13.789 -7.626 8.908 1.00 61.52 H new ATOM 0 HD2 ARG A 28 15.720 -9.635 10.127 1.00 65.45 H new ATOM 0 HD3 ARG A 28 15.982 -7.914 9.926 1.00 65.45 H new ATOM 0 HE ARG A 28 13.698 -8.005 11.477 1.00 4.21 H new ATOM 0 HH11 ARG A 28 16.907 -9.461 11.690 1.00 32.23 H new ATOM 0 HH12 ARG A 28 16.902 -9.491 13.457 1.00 32.23 H new ATOM 0 HH21 ARG A 28 13.699 -8.047 13.745 1.00 65.50 H new ATOM 0 HH22 ARG A 28 15.093 -8.694 14.616 1.00 65.50 H new ATOM 404 N LEU A 29 11.251 -12.097 9.266 1.00 64.34 N ATOM 405 CA LEU A 29 10.146 -12.889 9.795 1.00 4.24 C ATOM 406 C LEU A 29 10.553 -14.350 9.959 1.00 14.11 C ATOM 407 O LEU A 29 10.001 -15.068 10.792 1.00 30.13 O ATOM 408 CB LEU A 29 8.931 -12.786 8.872 1.00 10.13 C ATOM 409 CG LEU A 29 8.486 -11.370 8.504 1.00 35.14 C ATOM 410 CD1 LEU A 29 7.835 -11.355 7.130 1.00 61.42 C ATOM 411 CD2 LEU A 29 7.530 -10.822 9.554 1.00 2.24 C ATOM 0 H LEU A 29 11.082 -11.703 8.340 1.00 64.34 H new ATOM 0 HA LEU A 29 9.884 -12.492 10.776 1.00 4.24 H new ATOM 0 HB2 LEU A 29 9.152 -13.327 7.952 1.00 10.13 H new ATOM 0 HB3 LEU A 29 8.094 -13.296 9.348 1.00 10.13 H new ATOM 0 HG LEU A 29 9.367 -10.730 8.473 1.00 35.14 H new ATOM 0 HD11 LEU A 29 7.525 -10.339 6.885 1.00 61.42 H new ATOM 0 HD12 LEU A 29 8.549 -11.706 6.385 1.00 61.42 H new ATOM 0 HD13 LEU A 29 6.963 -12.010 7.133 1.00 61.42 H new ATOM 0 HD21 LEU A 29 7.224 -9.814 9.276 1.00 2.24 H new ATOM 0 HD22 LEU A 29 6.651 -11.464 9.617 1.00 2.24 H new ATOM 0 HD23 LEU A 29 8.030 -10.795 10.522 1.00 2.24 H new ATOM 423 N ALA A 30 11.522 -14.782 9.160 1.00 62.34 N ATOM 424 CA ALA A 30 12.005 -16.156 9.219 1.00 64.21 C ATOM 425 C ALA A 30 12.538 -16.492 10.608 1.00 55.40 C ATOM 426 O ALA A 30 12.552 -17.653 11.014 1.00 52.24 O ATOM 427 CB ALA A 30 13.084 -16.382 8.170 1.00 71.13 C ATOM 0 H ALA A 30 11.988 -14.200 8.464 1.00 62.34 H new ATOM 0 HA ALA A 30 11.165 -16.819 9.010 1.00 64.21 H new ATOM 0 HB1 ALA A 30 13.435 -17.412 8.226 1.00 71.13 H new ATOM 0 HB2 ALA A 30 12.673 -16.192 7.179 1.00 71.13 H new ATOM 0 HB3 ALA A 30 13.917 -15.704 8.353 1.00 71.13 H new ATOM 433 N ASN A 31 12.975 -15.467 11.332 1.00 1.33 N ATOM 434 CA ASN A 31 13.510 -15.654 12.676 1.00 13.43 C ATOM 435 C ASN A 31 12.387 -15.691 13.708 1.00 34.32 C ATOM 436 O ASN A 31 12.528 -16.290 14.773 1.00 30.15 O ATOM 437 CB ASN A 31 14.493 -14.532 13.017 1.00 61.00 C ATOM 438 CG ASN A 31 15.436 -14.912 14.142 1.00 11.24 C ATOM 439 OD1 ASN A 31 15.207 -14.568 15.302 1.00 15.00 O ATOM 440 ND2 ASN A 31 16.504 -15.625 13.804 1.00 50.30 N ATOM 0 H ASN A 31 12.969 -14.499 11.011 1.00 1.33 H new ATOM 0 HA ASN A 31 14.035 -16.609 12.701 1.00 13.43 H new ATOM 0 HB2 ASN A 31 15.073 -14.279 12.130 1.00 61.00 H new ATOM 0 HB3 ASN A 31 13.936 -13.638 13.299 1.00 61.00 H new ATOM 0 HD21 ASN A 31 17.174 -15.910 14.518 1.00 50.30 H new ATOM 0 HD22 ASN A 31 16.654 -15.888 12.830 1.00 50.30 H new ATOM 447 N GLY A 32 11.270 -15.047 13.383 1.00 34.22 N ATOM 448 CA GLY A 32 10.138 -15.020 14.292 1.00 42.45 C ATOM 449 C GLY A 32 9.102 -13.987 13.896 1.00 51.34 C ATOM 450 O GLY A 32 9.042 -12.903 14.475 1.00 45.12 O ATOM 0 H GLY A 32 11.129 -14.544 12.507 1.00 34.22 H new ATOM 0 HA2 GLY A 32 9.673 -16.005 14.318 1.00 42.45 H new ATOM 0 HA3 GLY A 32 10.491 -14.808 15.301 1.00 42.45 H new ATOM 454 N GLY A 33 8.283 -14.322 12.903 1.00 32.33 N ATOM 455 CA GLY A 33 7.256 -13.404 12.446 1.00 21.11 C ATOM 456 C GLY A 33 6.352 -14.021 11.397 1.00 1.23 C ATOM 457 O GLY A 33 5.838 -13.324 10.524 1.00 42.52 O ATOM 0 H GLY A 33 8.313 -15.213 12.407 1.00 32.33 H new ATOM 0 HA2 GLY A 33 6.654 -13.084 13.297 1.00 21.11 H new ATOM 0 HA3 GLY A 33 7.728 -12.511 12.035 1.00 21.11 H new ATOM 461 N ASN A 34 6.159 -15.333 11.483 1.00 73.05 N ATOM 462 CA ASN A 34 5.312 -16.044 10.532 1.00 61.25 C ATOM 463 C ASN A 34 5.854 -15.907 9.112 1.00 3.10 C ATOM 464 O ASN A 34 5.093 -15.862 8.147 1.00 13.30 O ATOM 465 CB ASN A 34 3.879 -15.512 10.596 1.00 70.33 C ATOM 466 CG ASN A 34 2.857 -16.552 10.178 1.00 21.34 C ATOM 467 OD1 ASN A 34 2.448 -16.606 9.019 1.00 72.04 O ATOM 468 ND2 ASN A 34 2.440 -17.385 11.125 1.00 11.31 N ATOM 0 H ASN A 34 6.577 -15.925 12.201 1.00 73.05 H new ATOM 0 HA ASN A 34 5.313 -17.100 10.802 1.00 61.25 H new ATOM 0 HB2 ASN A 34 3.662 -15.181 11.612 1.00 70.33 H new ATOM 0 HB3 ASN A 34 3.789 -14.638 9.950 1.00 70.33 H new ATOM 0 HD21 ASN A 34 1.753 -18.106 10.904 1.00 11.31 H new ATOM 0 HD22 ASN A 34 2.807 -17.304 12.073 1.00 11.31 H new ATOM 475 N GLY A 35 7.177 -15.842 8.993 1.00 1.32 N ATOM 476 CA GLY A 35 7.799 -15.711 7.689 1.00 41.15 C ATOM 477 C GLY A 35 7.420 -16.839 6.750 1.00 70.03 C ATOM 478 O GLY A 35 6.392 -16.776 6.075 1.00 32.34 O ATOM 0 H GLY A 35 7.829 -15.878 9.777 1.00 1.32 H new ATOM 0 HA2 GLY A 35 7.508 -14.759 7.245 1.00 41.15 H new ATOM 0 HA3 GLY A 35 8.882 -15.689 7.807 1.00 41.15 H new ATOM 482 N PHE A 36 8.253 -17.874 6.704 1.00 52.42 N ATOM 483 CA PHE A 36 8.001 -19.020 5.838 1.00 10.13 C ATOM 484 C PHE A 36 7.395 -20.176 6.629 1.00 55.51 C ATOM 485 O PHE A 36 7.542 -21.340 6.258 1.00 2.00 O ATOM 486 CB PHE A 36 9.299 -19.473 5.166 1.00 55.33 C ATOM 487 CG PHE A 36 9.104 -19.973 3.763 1.00 54.01 C ATOM 488 CD1 PHE A 36 8.919 -19.084 2.716 1.00 74.41 C ATOM 489 CD2 PHE A 36 9.106 -21.332 3.491 1.00 10.42 C ATOM 490 CE1 PHE A 36 8.738 -19.542 1.424 1.00 23.34 C ATOM 491 CE2 PHE A 36 8.927 -21.795 2.201 1.00 35.35 C ATOM 492 CZ PHE A 36 8.743 -20.899 1.167 1.00 65.33 C ATOM 0 H PHE A 36 9.108 -17.942 7.256 1.00 52.42 H new ATOM 0 HA PHE A 36 7.290 -18.715 5.071 1.00 10.13 H new ATOM 0 HB2 PHE A 36 10.002 -18.640 5.152 1.00 55.33 H new ATOM 0 HB3 PHE A 36 9.753 -20.263 5.765 1.00 55.33 H new ATOM 0 HD1 PHE A 36 8.916 -18.022 2.911 1.00 74.41 H new ATOM 0 HD2 PHE A 36 9.249 -22.037 4.296 1.00 10.42 H new ATOM 0 HE1 PHE A 36 8.593 -18.839 0.617 1.00 23.34 H new ATOM 0 HE2 PHE A 36 8.931 -22.857 2.002 1.00 35.35 H new ATOM 0 HZ PHE A 36 8.603 -21.259 0.158 1.00 65.33 H new ATOM 502 N TRP A 37 6.713 -19.845 7.720 1.00 41.54 N ATOM 503 CA TRP A 37 6.084 -20.854 8.564 1.00 65.43 C ATOM 504 C TRP A 37 4.871 -20.281 9.287 1.00 50.21 C ATOM 505 O TRP A 37 4.628 -19.074 9.253 1.00 24.23 O ATOM 506 CB TRP A 37 7.090 -21.397 9.580 1.00 3.13 C ATOM 507 CG TRP A 37 7.676 -22.720 9.189 1.00 42.55 C ATOM 508 CD1 TRP A 37 8.770 -22.930 8.398 1.00 1.42 C ATOM 509 CD2 TRP A 37 7.198 -24.015 9.568 1.00 41.33 C ATOM 510 NE1 TRP A 37 9.001 -24.277 8.263 1.00 33.42 N ATOM 511 CE2 TRP A 37 8.051 -24.964 8.972 1.00 72.52 C ATOM 512 CE3 TRP A 37 6.134 -24.465 10.354 1.00 2.41 C ATOM 513 CZ2 TRP A 37 7.870 -26.335 9.138 1.00 53.10 C ATOM 514 CZ3 TRP A 37 5.956 -25.825 10.518 1.00 74.12 C ATOM 515 CH2 TRP A 37 6.820 -26.747 9.913 1.00 71.31 C ATOM 0 H TRP A 37 6.582 -18.886 8.041 1.00 41.54 H new ATOM 0 HA TRP A 37 5.749 -21.670 7.923 1.00 65.43 H new ATOM 0 HB2 TRP A 37 7.896 -20.674 9.704 1.00 3.13 H new ATOM 0 HB3 TRP A 37 6.599 -21.497 10.548 1.00 3.13 H new ATOM 0 HD1 TRP A 37 9.366 -22.151 7.945 1.00 1.42 H new ATOM 0 HE1 TRP A 37 9.757 -24.698 7.723 1.00 33.42 H new ATOM 0 HE3 TRP A 37 5.463 -23.762 10.825 1.00 2.41 H new ATOM 0 HZ2 TRP A 37 8.534 -27.047 8.672 1.00 53.10 H new ATOM 0 HZ3 TRP A 37 5.137 -26.184 11.123 1.00 74.12 H new ATOM 0 HH2 TRP A 37 6.654 -27.804 10.061 1.00 71.31 H new TER 526 TRP A 37