USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=13 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 Single : A 1 LYS N :NH3+ 159:sc= 0.00231 (180deg=-0.209) USER MOD Single : A 1 LYS NZ :NH3+ 150:sc= -0.284 (180deg=-1.45!) 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= -1.2 K(o=-1.2,f=-2) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.041) 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+ 159:sc= -0.0255 (180deg=-0.271) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0886 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.307 F(o=-2.2!,f=-0.31) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= 0.0222 K(o=0.022,f=-1.5) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -3.52! C(o=-3.5!,f=-8.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.480 -0.239 -1.466 1.00 11.11 N ATOM 2 CA LYS A 1 5.867 -0.677 -1.556 1.00 65.35 C ATOM 3 C LYS A 1 5.958 -2.200 -1.562 1.00 53.01 C ATOM 4 O LYS A 1 6.906 -2.777 -1.029 1.00 71.25 O ATOM 5 CB LYS A 1 6.680 -0.112 -0.389 1.00 52.02 C ATOM 6 CG LYS A 1 8.180 -0.126 -0.629 1.00 34.45 C ATOM 7 CD LYS A 1 8.927 0.610 0.470 1.00 12.45 C ATOM 8 CE LYS A 1 9.092 2.086 0.140 1.00 72.21 C ATOM 9 NZ LYS A 1 7.862 2.865 0.453 1.00 2.32 N ATOM 0 H1 LYS A 1 4.447 0.738 -1.112 1.00 11.11 H new ATOM 0 H2 LYS A 1 4.041 -0.281 -2.408 1.00 11.11 H new ATOM 0 H3 LYS A 1 3.961 -0.861 -0.814 1.00 11.11 H new ATOM 0 HA LYS A 1 6.279 -0.302 -2.493 1.00 65.35 H new ATOM 0 HB2 LYS A 1 6.361 0.912 -0.197 1.00 52.02 H new ATOM 0 HB3 LYS A 1 6.459 -0.688 0.509 1.00 52.02 H new ATOM 0 HG2 LYS A 1 8.531 -1.156 -0.682 1.00 34.45 H new ATOM 0 HG3 LYS A 1 8.400 0.336 -1.592 1.00 34.45 H new ATOM 0 HD2 LYS A 1 8.388 0.505 1.411 1.00 12.45 H new ATOM 0 HD3 LYS A 1 9.908 0.156 0.612 1.00 12.45 H new ATOM 0 HE2 LYS A 1 9.932 2.492 0.703 1.00 72.21 H new ATOM 0 HE3 LYS A 1 9.333 2.197 -0.917 1.00 72.21 H new ATOM 0 HZ1 LYS A 1 8.123 3.838 0.709 1.00 2.32 H new ATOM 0 HZ2 LYS A 1 7.240 2.881 -0.380 1.00 2.32 H new ATOM 0 HZ3 LYS A 1 7.362 2.420 1.249 1.00 2.32 H new ATOM 23 N TYR A 2 4.967 -2.844 -2.168 1.00 71.41 N ATOM 24 CA TYR A 2 4.934 -4.300 -2.242 1.00 63.20 C ATOM 25 C TYR A 2 4.064 -4.767 -3.405 1.00 31.44 C ATOM 26 O TYR A 2 2.935 -4.307 -3.574 1.00 13.31 O ATOM 27 CB TYR A 2 4.410 -4.887 -0.930 1.00 43.12 C ATOM 28 CG TYR A 2 3.169 -4.197 -0.411 1.00 51.24 C ATOM 29 CD1 TYR A 2 1.903 -4.627 -0.789 1.00 15.24 C ATOM 30 CD2 TYR A 2 3.262 -3.115 0.455 1.00 42.53 C ATOM 31 CE1 TYR A 2 0.765 -3.999 -0.318 1.00 25.01 C ATOM 32 CE2 TYR A 2 2.131 -2.482 0.932 1.00 54.24 C ATOM 33 CZ TYR A 2 0.885 -2.927 0.542 1.00 33.43 C ATOM 34 OH TYR A 2 -0.245 -2.299 1.014 1.00 1.20 O ATOM 0 H TYR A 2 4.176 -2.381 -2.615 1.00 71.41 H new ATOM 0 HA TYR A 2 5.952 -4.653 -2.409 1.00 63.20 H new ATOM 0 HB2 TYR A 2 4.193 -5.945 -1.076 1.00 43.12 H new ATOM 0 HB3 TYR A 2 5.193 -4.824 -0.175 1.00 43.12 H new ATOM 0 HD1 TYR A 2 1.806 -5.466 -1.462 1.00 15.24 H new ATOM 0 HD2 TYR A 2 4.236 -2.762 0.761 1.00 42.53 H new ATOM 0 HE1 TYR A 2 -0.212 -4.345 -0.621 1.00 25.01 H new ATOM 0 HE2 TYR A 2 2.222 -1.643 1.606 1.00 54.24 H new ATOM 0 HH TYR A 2 0.013 -1.565 1.609 1.00 1.20 H new ATOM 44 N TYR A 3 4.598 -5.685 -4.203 1.00 34.43 N ATOM 45 CA TYR A 3 3.872 -6.215 -5.351 1.00 13.00 C ATOM 46 C TYR A 3 3.582 -5.115 -6.367 1.00 42.43 C ATOM 47 O TYR A 3 2.620 -5.195 -7.129 1.00 71.15 O ATOM 48 CB TYR A 3 2.563 -6.864 -4.898 1.00 55.23 C ATOM 49 CG TYR A 3 1.951 -7.781 -5.934 1.00 5.33 C ATOM 50 CD1 TYR A 3 2.690 -8.813 -6.499 1.00 31.13 C ATOM 51 CD2 TYR A 3 0.635 -7.615 -6.346 1.00 71.12 C ATOM 52 CE1 TYR A 3 2.136 -9.653 -7.445 1.00 53.45 C ATOM 53 CE2 TYR A 3 0.072 -8.451 -7.291 1.00 40.24 C ATOM 54 CZ TYR A 3 0.827 -9.468 -7.838 1.00 54.44 C ATOM 55 OH TYR A 3 0.270 -10.303 -8.780 1.00 45.32 O ATOM 0 H TYR A 3 5.531 -6.077 -4.076 1.00 34.43 H new ATOM 0 HA TYR A 3 4.498 -6.969 -5.828 1.00 13.00 H new ATOM 0 HB2 TYR A 3 2.745 -7.431 -3.985 1.00 55.23 H new ATOM 0 HB3 TYR A 3 1.846 -6.081 -4.649 1.00 55.23 H new ATOM 0 HD1 TYR A 3 3.715 -8.961 -6.193 1.00 31.13 H new ATOM 0 HD2 TYR A 3 0.042 -6.819 -5.921 1.00 71.12 H new ATOM 0 HE1 TYR A 3 2.724 -10.450 -7.875 1.00 53.45 H new ATOM 0 HE2 TYR A 3 -0.953 -8.309 -7.600 1.00 40.24 H new ATOM 0 HH TYR A 3 -0.659 -10.038 -8.944 1.00 45.32 H new ATOM 65 N GLY A 4 4.424 -4.086 -6.372 1.00 4.41 N ATOM 66 CA GLY A 4 4.244 -2.983 -7.298 1.00 74.10 C ATOM 67 C GLY A 4 4.316 -1.633 -6.613 1.00 50.22 C ATOM 68 O GLY A 4 3.289 -1.015 -6.334 1.00 63.22 O ATOM 0 H GLY A 4 5.228 -3.997 -5.751 1.00 4.41 H new ATOM 0 HA2 GLY A 4 5.009 -3.035 -8.073 1.00 74.10 H new ATOM 0 HA3 GLY A 4 3.279 -3.084 -7.795 1.00 74.10 H new ATOM 72 N ASN A 5 5.533 -1.174 -6.340 1.00 41.12 N ATOM 73 CA ASN A 5 5.735 0.111 -5.681 1.00 44.33 C ATOM 74 C ASN A 5 5.692 1.254 -6.692 1.00 34.43 C ATOM 75 O ASN A 5 5.343 2.383 -6.352 1.00 52.54 O ATOM 76 CB ASN A 5 7.074 0.123 -4.940 1.00 34.34 C ATOM 77 CG ASN A 5 7.257 1.370 -4.096 1.00 75.41 C ATOM 78 OD1 ASN A 5 6.297 1.902 -3.538 1.00 75.44 O ATOM 79 ND2 ASN A 5 8.494 1.842 -3.999 1.00 52.04 N ATOM 0 H ASN A 5 6.394 -1.673 -6.565 1.00 41.12 H new ATOM 0 HA ASN A 5 4.928 0.253 -4.963 1.00 44.33 H new ATOM 0 HB2 ASN A 5 7.140 -0.758 -4.301 1.00 34.34 H new ATOM 0 HB3 ASN A 5 7.887 0.054 -5.663 1.00 34.34 H new ATOM 0 HD21 ASN A 5 8.679 2.678 -3.445 1.00 52.04 H new ATOM 0 HD22 ASN A 5 9.260 1.369 -4.479 1.00 52.04 H new ATOM 86 N GLY A 6 6.048 0.950 -7.936 1.00 71.32 N ATOM 87 CA GLY A 6 6.042 1.961 -8.977 1.00 70.33 C ATOM 88 C GLY A 6 7.432 2.479 -9.290 1.00 14.32 C ATOM 89 O GLY A 6 7.585 3.558 -9.863 1.00 64.34 O ATOM 0 H GLY A 6 6.340 0.022 -8.242 1.00 71.32 H new ATOM 0 HA2 GLY A 6 5.601 1.544 -9.882 1.00 70.33 H new ATOM 0 HA3 GLY A 6 5.409 2.793 -8.668 1.00 70.33 H new ATOM 93 N VAL A 7 8.448 1.711 -8.910 1.00 73.23 N ATOM 94 CA VAL A 7 9.832 2.099 -9.153 1.00 30.22 C ATOM 95 C VAL A 7 10.212 1.893 -10.615 1.00 3.42 C ATOM 96 O VAL A 7 11.117 2.550 -11.130 1.00 43.54 O ATOM 97 CB VAL A 7 10.803 1.299 -8.264 1.00 50.10 C ATOM 98 CG1 VAL A 7 10.582 1.633 -6.797 1.00 1.24 C ATOM 99 CG2 VAL A 7 10.643 -0.194 -8.510 1.00 12.45 C ATOM 0 H VAL A 7 8.338 0.816 -8.433 1.00 73.23 H new ATOM 0 HA VAL A 7 9.912 3.158 -8.906 1.00 30.22 H new ATOM 0 HB VAL A 7 11.823 1.580 -8.526 1.00 50.10 H new ATOM 0 HG11 VAL A 7 11.277 1.058 -6.184 1.00 1.24 H new ATOM 0 HG12 VAL A 7 10.752 2.698 -6.637 1.00 1.24 H new ATOM 0 HG13 VAL A 7 9.559 1.383 -6.517 1.00 1.24 H new ATOM 0 HG21 VAL A 7 11.336 -0.744 -7.874 1.00 12.45 H new ATOM 0 HG22 VAL A 7 9.621 -0.494 -8.277 1.00 12.45 H new ATOM 0 HG23 VAL A 7 10.857 -0.415 -9.556 1.00 12.45 H new ATOM 109 N HIS A 8 9.515 0.977 -11.279 1.00 13.30 N ATOM 110 CA HIS A 8 9.778 0.686 -12.684 1.00 24.54 C ATOM 111 C HIS A 8 11.263 0.419 -12.914 1.00 11.22 C ATOM 112 O HIS A 8 11.787 0.668 -13.999 1.00 42.33 O ATOM 113 CB HIS A 8 9.314 1.847 -13.563 1.00 62.34 C ATOM 114 CG HIS A 8 7.861 1.785 -13.919 1.00 73.32 C ATOM 115 ND1 HIS A 8 6.904 1.247 -13.085 1.00 12.15 N ATOM 116 CD2 HIS A 8 7.202 2.199 -15.027 1.00 30.41 C ATOM 117 CE1 HIS A 8 5.720 1.331 -13.664 1.00 53.21 C ATOM 118 NE2 HIS A 8 5.873 1.905 -14.844 1.00 0.32 N ATOM 0 H HIS A 8 8.764 0.423 -10.867 1.00 13.30 H new ATOM 0 HA HIS A 8 9.219 -0.210 -12.955 1.00 24.54 H new ATOM 0 HB2 HIS A 8 9.513 2.786 -13.046 1.00 62.34 H new ATOM 0 HB3 HIS A 8 9.904 1.857 -14.479 1.00 62.34 H new ATOM 0 HD2 HIS A 8 7.640 2.672 -15.893 1.00 30.41 H new ATOM 0 HE1 HIS A 8 4.786 0.989 -13.244 1.00 53.21 H new ATOM 0 HE2 HIS A 8 5.126 2.098 -15.511 1.00 0.32 H new ATOM 126 N SER A 9 11.935 -0.088 -11.885 1.00 12.41 N ATOM 127 CA SER A 9 13.360 -0.383 -11.974 1.00 30.23 C ATOM 128 C SER A 9 13.598 -1.686 -12.731 1.00 44.35 C ATOM 129 O SER A 9 14.196 -2.625 -12.204 1.00 55.02 O ATOM 130 CB SER A 9 13.972 -0.475 -10.574 1.00 55.23 C ATOM 131 OG SER A 9 15.321 -0.041 -10.578 1.00 15.21 O ATOM 0 H SER A 9 11.515 -0.303 -10.980 1.00 12.41 H new ATOM 0 HA SER A 9 13.841 0.428 -12.521 1.00 30.23 H new ATOM 0 HB2 SER A 9 13.393 0.134 -9.880 1.00 55.23 H new ATOM 0 HB3 SER A 9 13.919 -1.504 -10.217 1.00 55.23 H new ATOM 0 HG SER A 9 15.689 -0.108 -9.672 1.00 15.21 H new ATOM 137 N THR A 10 13.127 -1.735 -13.974 1.00 31.34 N ATOM 138 CA THR A 10 13.287 -2.922 -14.805 1.00 13.41 C ATOM 139 C THR A 10 14.752 -3.153 -15.157 1.00 33.22 C ATOM 140 O THR A 10 15.176 -4.287 -15.381 1.00 34.22 O ATOM 141 CB THR A 10 12.470 -2.810 -16.106 1.00 35.11 C ATOM 142 OG1 THR A 10 13.090 -1.876 -16.996 1.00 4.21 O ATOM 143 CG2 THR A 10 11.044 -2.369 -15.813 1.00 55.41 C ATOM 0 H THR A 10 12.632 -0.967 -14.427 1.00 31.34 H new ATOM 0 HA THR A 10 12.918 -3.767 -14.224 1.00 13.41 H new ATOM 0 HB THR A 10 12.441 -3.793 -16.576 1.00 35.11 H new ATOM 0 HG1 THR A 10 12.565 -1.812 -17.821 1.00 4.21 H new ATOM 0 HG21 THR A 10 10.486 -2.297 -16.747 1.00 55.41 H new ATOM 0 HG22 THR A 10 10.565 -3.098 -15.159 1.00 55.41 H new ATOM 0 HG23 THR A 10 11.058 -1.396 -15.323 1.00 55.41 H new ATOM 151 N LYS A 11 15.522 -2.072 -15.203 1.00 43.22 N ATOM 152 CA LYS A 11 16.942 -2.156 -15.526 1.00 33.41 C ATOM 153 C LYS A 11 17.661 -3.103 -14.571 1.00 22.41 C ATOM 154 O LYS A 11 18.163 -4.150 -14.981 1.00 5.14 O ATOM 155 CB LYS A 11 17.583 -0.768 -15.464 1.00 63.44 C ATOM 156 CG LYS A 11 17.237 0.115 -16.650 1.00 71.04 C ATOM 157 CD LYS A 11 17.956 -0.336 -17.911 1.00 33.53 C ATOM 158 CE LYS A 11 18.063 0.791 -18.926 1.00 12.34 C ATOM 159 NZ LYS A 11 19.000 1.857 -18.474 1.00 31.11 N ATOM 0 H LYS A 11 15.187 -1.126 -15.021 1.00 43.22 H new ATOM 0 HA LYS A 11 17.037 -2.548 -16.539 1.00 33.41 H new ATOM 0 HB2 LYS A 11 17.266 -0.271 -14.547 1.00 63.44 H new ATOM 0 HB3 LYS A 11 18.666 -0.879 -15.408 1.00 63.44 H new ATOM 0 HG2 LYS A 11 16.160 0.095 -16.817 1.00 71.04 H new ATOM 0 HG3 LYS A 11 17.506 1.147 -16.427 1.00 71.04 H new ATOM 0 HD2 LYS A 11 18.954 -0.692 -17.654 1.00 33.53 H new ATOM 0 HD3 LYS A 11 17.422 -1.177 -18.354 1.00 33.53 H new ATOM 0 HE2 LYS A 11 18.403 0.389 -19.880 1.00 12.34 H new ATOM 0 HE3 LYS A 11 17.076 1.222 -19.095 1.00 12.34 H new ATOM 0 HZ1 LYS A 11 19.323 2.407 -19.296 1.00 31.11 H new ATOM 0 HZ2 LYS A 11 18.512 2.487 -17.806 1.00 31.11 H new ATOM 0 HZ3 LYS A 11 19.820 1.422 -18.004 1.00 31.11 H new ATOM 173 N SER A 12 17.706 -2.730 -13.296 1.00 51.10 N ATOM 174 CA SER A 12 18.366 -3.545 -12.283 1.00 70.32 C ATOM 175 C SER A 12 17.683 -4.903 -12.149 1.00 62.12 C ATOM 176 O SER A 12 18.310 -5.891 -11.769 1.00 1.23 O ATOM 177 CB SER A 12 18.361 -2.824 -10.934 1.00 53.32 C ATOM 178 OG SER A 12 19.463 -1.940 -10.824 1.00 51.12 O ATOM 0 H SER A 12 17.293 -1.868 -12.940 1.00 51.10 H new ATOM 0 HA SER A 12 19.397 -3.705 -12.597 1.00 70.32 H new ATOM 0 HB2 SER A 12 17.431 -2.267 -10.819 1.00 53.32 H new ATOM 0 HB3 SER A 12 18.396 -3.556 -10.127 1.00 53.32 H new ATOM 0 HG SER A 12 19.436 -1.490 -9.954 1.00 51.12 H new ATOM 184 N GLY A 13 16.392 -4.943 -12.465 1.00 63.23 N ATOM 185 CA GLY A 13 15.644 -6.184 -12.374 1.00 4.51 C ATOM 186 C GLY A 13 14.149 -5.954 -12.288 1.00 54.33 C ATOM 187 O GLY A 13 13.660 -5.355 -11.331 1.00 14.53 O ATOM 0 H GLY A 13 15.851 -4.139 -12.782 1.00 63.23 H new ATOM 0 HA2 GLY A 13 15.864 -6.802 -13.245 1.00 4.51 H new ATOM 0 HA3 GLY A 13 15.974 -6.740 -11.497 1.00 4.51 H new ATOM 191 N SER A 14 13.420 -6.430 -13.293 1.00 12.50 N ATOM 192 CA SER A 14 11.971 -6.268 -13.330 1.00 41.20 C ATOM 193 C SER A 14 11.304 -7.097 -12.237 1.00 72.32 C ATOM 194 O SER A 14 10.737 -6.554 -11.289 1.00 25.22 O ATOM 195 CB SER A 14 11.426 -6.676 -14.700 1.00 41.52 C ATOM 196 OG SER A 14 12.035 -7.871 -15.156 1.00 30.20 O ATOM 0 H SER A 14 13.809 -6.931 -14.092 1.00 12.50 H new ATOM 0 HA SER A 14 11.743 -5.217 -13.155 1.00 41.20 H new ATOM 0 HB2 SER A 14 10.347 -6.815 -14.639 1.00 41.52 H new ATOM 0 HB3 SER A 14 11.604 -5.876 -15.419 1.00 41.52 H new ATOM 0 HG SER A 14 11.668 -8.111 -16.033 1.00 30.20 H new ATOM 202 N SER A 15 11.375 -8.417 -12.378 1.00 61.11 N ATOM 203 CA SER A 15 10.775 -9.323 -11.406 1.00 20.21 C ATOM 204 C SER A 15 11.622 -9.399 -10.139 1.00 14.41 C ATOM 205 O SER A 15 11.104 -9.623 -9.045 1.00 31.22 O ATOM 206 CB SER A 15 10.615 -10.720 -12.010 1.00 11.23 C ATOM 207 OG SER A 15 9.729 -11.511 -11.237 1.00 11.01 O ATOM 0 H SER A 15 11.842 -8.883 -13.156 1.00 61.11 H new ATOM 0 HA SER A 15 9.792 -8.934 -11.142 1.00 20.21 H new ATOM 0 HB2 SER A 15 10.239 -10.638 -13.030 1.00 11.23 H new ATOM 0 HB3 SER A 15 11.588 -11.208 -12.067 1.00 11.23 H new ATOM 0 HG SER A 15 9.642 -12.398 -11.644 1.00 11.01 H new ATOM 213 N VAL A 16 12.928 -9.209 -10.295 1.00 60.35 N ATOM 214 CA VAL A 16 13.848 -9.254 -9.165 1.00 70.42 C ATOM 215 C VAL A 16 13.568 -8.122 -8.183 1.00 63.15 C ATOM 216 O VAL A 16 13.861 -8.232 -6.994 1.00 33.44 O ATOM 217 CB VAL A 16 15.314 -9.165 -9.631 1.00 34.55 C ATOM 218 CG1 VAL A 16 16.260 -9.391 -8.461 1.00 52.12 C ATOM 219 CG2 VAL A 16 15.580 -10.167 -10.744 1.00 24.32 C ATOM 0 H VAL A 16 13.373 -9.022 -11.194 1.00 60.35 H new ATOM 0 HA VAL A 16 13.691 -10.210 -8.666 1.00 70.42 H new ATOM 0 HB VAL A 16 15.493 -8.164 -10.024 1.00 34.55 H new ATOM 0 HG11 VAL A 16 17.291 -9.325 -8.809 1.00 52.12 H new ATOM 0 HG12 VAL A 16 16.084 -8.632 -7.699 1.00 52.12 H new ATOM 0 HG13 VAL A 16 16.083 -10.379 -8.036 1.00 52.12 H new ATOM 0 HG21 VAL A 16 16.620 -10.091 -11.061 1.00 24.32 H new ATOM 0 HG22 VAL A 16 15.385 -11.176 -10.380 1.00 24.32 H new ATOM 0 HG23 VAL A 16 14.926 -9.954 -11.590 1.00 24.32 H new ATOM 229 N ASN A 17 12.999 -7.033 -8.691 1.00 24.42 N ATOM 230 CA ASN A 17 12.680 -5.879 -7.858 1.00 73.43 C ATOM 231 C ASN A 17 11.495 -6.179 -6.945 1.00 72.11 C ATOM 232 O ASN A 17 11.590 -6.048 -5.725 1.00 23.43 O ATOM 233 CB ASN A 17 12.369 -4.663 -8.733 1.00 72.43 C ATOM 234 CG ASN A 17 11.825 -3.497 -7.931 1.00 32.43 C ATOM 235 OD1 ASN A 17 12.712 -2.604 -7.510 1.00 51.30 O flip ATOM 236 ND2 ASN A 17 10.621 -3.402 -7.692 1.00 43.41 N flip ATOM 0 H ASN A 17 12.750 -6.926 -9.674 1.00 24.42 H new ATOM 0 HA ASN A 17 13.548 -5.659 -7.237 1.00 73.43 H new ATOM 0 HB2 ASN A 17 13.275 -4.352 -9.253 1.00 72.43 H new ATOM 0 HB3 ASN A 17 11.644 -4.944 -9.497 1.00 72.43 H new ATOM 0 HD21 ASN A 17 9.975 -4.113 -8.036 1.00 43.41 H new ATOM 0 HD22 ASN A 17 10.269 -2.613 -7.150 1.00 43.41 H new ATOM 243 N TRP A 18 10.380 -6.582 -7.545 1.00 3.45 N ATOM 244 CA TRP A 18 9.177 -6.901 -6.785 1.00 54.41 C ATOM 245 C TRP A 18 9.485 -7.890 -5.666 1.00 51.54 C ATOM 246 O TRP A 18 8.947 -7.783 -4.565 1.00 74.23 O ATOM 247 CB TRP A 18 8.103 -7.476 -7.710 1.00 31.31 C ATOM 248 CG TRP A 18 7.934 -6.699 -8.980 1.00 14.51 C ATOM 249 CD1 TRP A 18 7.865 -7.203 -10.247 1.00 64.21 C ATOM 250 CD2 TRP A 18 7.813 -5.277 -9.105 1.00 22.42 C ATOM 251 NE1 TRP A 18 7.710 -6.181 -11.152 1.00 71.23 N ATOM 252 CE2 TRP A 18 7.674 -4.990 -10.477 1.00 20.12 C ATOM 253 CE3 TRP A 18 7.807 -4.220 -8.191 1.00 42.24 C ATOM 254 CZ2 TRP A 18 7.532 -3.690 -10.954 1.00 42.11 C ATOM 255 CZ3 TRP A 18 7.667 -2.930 -8.667 1.00 14.13 C ATOM 256 CH2 TRP A 18 7.530 -2.674 -10.038 1.00 11.34 C ATOM 0 H TRP A 18 10.284 -6.695 -8.554 1.00 3.45 H new ATOM 0 HA TRP A 18 8.806 -5.980 -6.337 1.00 54.41 H new ATOM 0 HB2 TRP A 18 8.359 -8.507 -7.955 1.00 31.31 H new ATOM 0 HB3 TRP A 18 7.152 -7.501 -7.179 1.00 31.31 H new ATOM 0 HD1 TRP A 18 7.924 -8.251 -10.501 1.00 64.21 H new ATOM 0 HE1 TRP A 18 7.634 -6.291 -12.163 1.00 71.23 H new ATOM 0 HE3 TRP A 18 7.910 -4.408 -7.132 1.00 42.24 H new ATOM 0 HZ2 TRP A 18 7.427 -3.491 -12.010 1.00 42.11 H new ATOM 0 HZ3 TRP A 18 7.663 -2.105 -7.970 1.00 14.13 H new ATOM 0 HH2 TRP A 18 7.421 -1.655 -10.378 1.00 11.34 H new ATOM 267 N GLY A 19 10.355 -8.852 -5.956 1.00 24.00 N ATOM 268 CA GLY A 19 10.720 -9.846 -4.963 1.00 51.13 C ATOM 269 C GLY A 19 11.681 -9.303 -3.925 1.00 3.31 C ATOM 270 O GLY A 19 11.597 -9.654 -2.749 1.00 1.04 O ATOM 0 H GLY A 19 10.814 -8.961 -6.860 1.00 24.00 H new ATOM 0 HA2 GLY A 19 9.819 -10.206 -4.466 1.00 51.13 H new ATOM 0 HA3 GLY A 19 11.174 -10.703 -5.461 1.00 51.13 H new ATOM 274 N GLU A 20 12.598 -8.445 -4.361 1.00 45.10 N ATOM 275 CA GLU A 20 13.581 -7.855 -3.460 1.00 4.21 C ATOM 276 C GLU A 20 12.896 -7.171 -2.280 1.00 44.12 C ATOM 277 O GLU A 20 13.470 -7.056 -1.197 1.00 73.14 O ATOM 278 CB GLU A 20 14.455 -6.847 -4.211 1.00 35.42 C ATOM 279 CG GLU A 20 15.707 -7.459 -4.816 1.00 32.31 C ATOM 280 CD GLU A 20 16.773 -7.753 -3.778 1.00 53.21 C ATOM 281 OE1 GLU A 20 17.561 -6.838 -3.461 1.00 41.13 O ATOM 282 OE2 GLU A 20 16.818 -8.898 -3.283 1.00 33.45 O ATOM 0 H GLU A 20 12.681 -8.143 -5.332 1.00 45.10 H new ATOM 0 HA GLU A 20 14.212 -8.657 -3.077 1.00 4.21 H new ATOM 0 HB2 GLU A 20 13.865 -6.388 -5.004 1.00 35.42 H new ATOM 0 HB3 GLU A 20 14.745 -6.049 -3.527 1.00 35.42 H new ATOM 0 HG2 GLU A 20 15.443 -8.382 -5.332 1.00 32.31 H new ATOM 0 HG3 GLU A 20 16.113 -6.780 -5.566 1.00 32.31 H new ATOM 289 N ALA A 21 11.666 -6.718 -2.499 1.00 43.13 N ATOM 290 CA ALA A 21 10.902 -6.047 -1.455 1.00 42.32 C ATOM 291 C ALA A 21 10.542 -7.013 -0.332 1.00 11.35 C ATOM 292 O ALA A 21 10.905 -6.798 0.825 1.00 33.13 O ATOM 293 CB ALA A 21 9.644 -5.422 -2.040 1.00 62.25 C ATOM 0 H ALA A 21 11.177 -6.804 -3.390 1.00 43.13 H new ATOM 0 HA ALA A 21 11.524 -5.257 -1.034 1.00 42.32 H new ATOM 0 HB1 ALA A 21 9.083 -4.924 -1.249 1.00 62.25 H new ATOM 0 HB2 ALA A 21 9.920 -4.694 -2.802 1.00 62.25 H new ATOM 0 HB3 ALA A 21 9.026 -6.200 -2.489 1.00 62.25 H new ATOM 299 N PHE A 22 9.826 -8.077 -0.679 1.00 54.41 N ATOM 300 CA PHE A 22 9.415 -9.075 0.301 1.00 34.02 C ATOM 301 C PHE A 22 10.626 -9.800 0.880 1.00 3.53 C ATOM 302 O PHE A 22 10.627 -10.197 2.045 1.00 2.44 O ATOM 303 CB PHE A 22 8.460 -10.085 -0.338 1.00 74.20 C ATOM 304 CG PHE A 22 7.265 -9.451 -0.991 1.00 43.33 C ATOM 305 CD1 PHE A 22 6.152 -9.104 -0.243 1.00 2.23 C ATOM 306 CD2 PHE A 22 7.255 -9.202 -2.354 1.00 45.43 C ATOM 307 CE1 PHE A 22 5.052 -8.519 -0.841 1.00 34.43 C ATOM 308 CE2 PHE A 22 6.158 -8.617 -2.958 1.00 20.13 C ATOM 309 CZ PHE A 22 5.054 -8.277 -2.200 1.00 43.33 C ATOM 0 H PHE A 22 9.518 -8.270 -1.632 1.00 54.41 H new ATOM 0 HA PHE A 22 8.900 -8.560 1.112 1.00 34.02 H new ATOM 0 HB2 PHE A 22 9.004 -10.667 -1.082 1.00 74.20 H new ATOM 0 HB3 PHE A 22 8.119 -10.784 0.426 1.00 74.20 H new ATOM 0 HD1 PHE A 22 6.144 -9.293 0.820 1.00 2.23 H new ATOM 0 HD2 PHE A 22 8.114 -9.468 -2.951 1.00 45.43 H new ATOM 0 HE1 PHE A 22 4.192 -8.251 -0.246 1.00 34.43 H new ATOM 0 HE2 PHE A 22 6.164 -8.426 -4.021 1.00 20.13 H new ATOM 0 HZ PHE A 22 4.194 -7.823 -2.670 1.00 43.33 H new ATOM 319 N SER A 23 11.656 -9.968 0.057 1.00 24.43 N ATOM 320 CA SER A 23 12.873 -10.649 0.485 1.00 0.22 C ATOM 321 C SER A 23 13.411 -10.039 1.776 1.00 31.54 C ATOM 322 O SER A 23 14.014 -10.730 2.597 1.00 13.14 O ATOM 323 CB SER A 23 13.938 -10.572 -0.611 1.00 31.04 C ATOM 324 OG SER A 23 15.112 -11.269 -0.231 1.00 11.45 O ATOM 0 H SER A 23 11.672 -9.642 -0.909 1.00 24.43 H new ATOM 0 HA SER A 23 12.629 -11.695 0.672 1.00 0.22 H new ATOM 0 HB2 SER A 23 13.544 -10.994 -1.536 1.00 31.04 H new ATOM 0 HB3 SER A 23 14.180 -9.529 -0.814 1.00 31.04 H new ATOM 0 HG SER A 23 15.776 -11.206 -0.949 1.00 11.45 H new ATOM 330 N ALA A 24 13.188 -8.741 1.948 1.00 52.40 N ATOM 331 CA ALA A 24 13.647 -8.037 3.139 1.00 25.41 C ATOM 332 C ALA A 24 12.904 -8.517 4.381 1.00 23.41 C ATOM 333 O ALA A 24 13.514 -8.791 5.414 1.00 13.53 O ATOM 334 CB ALA A 24 13.474 -6.536 2.965 1.00 1.23 C ATOM 0 H ALA A 24 12.692 -8.155 1.277 1.00 52.40 H new ATOM 0 HA ALA A 24 14.706 -8.256 3.274 1.00 25.41 H new ATOM 0 HB1 ALA A 24 13.821 -6.023 3.862 1.00 1.23 H new ATOM 0 HB2 ALA A 24 14.056 -6.200 2.107 1.00 1.23 H new ATOM 0 HB3 ALA A 24 12.421 -6.308 2.801 1.00 1.23 H new ATOM 340 N GLY A 25 11.583 -8.617 4.273 1.00 72.30 N ATOM 341 CA GLY A 25 10.778 -9.064 5.395 1.00 3.33 C ATOM 342 C GLY A 25 11.166 -10.449 5.872 1.00 62.31 C ATOM 343 O GLY A 25 11.131 -10.734 7.069 1.00 22.50 O ATOM 0 H GLY A 25 11.055 -8.396 3.428 1.00 72.30 H new ATOM 0 HA2 GLY A 25 10.883 -8.357 6.218 1.00 3.33 H new ATOM 0 HA3 GLY A 25 9.727 -9.064 5.107 1.00 3.33 H new ATOM 347 N VAL A 26 11.536 -11.315 4.933 1.00 51.41 N ATOM 348 CA VAL A 26 11.931 -12.679 5.263 1.00 4.52 C ATOM 349 C VAL A 26 13.056 -12.691 6.293 1.00 51.45 C ATOM 350 O VAL A 26 13.091 -13.544 7.179 1.00 23.34 O ATOM 351 CB VAL A 26 12.389 -13.449 4.011 1.00 75.35 C ATOM 352 CG1 VAL A 26 12.791 -14.870 4.375 1.00 75.32 C ATOM 353 CG2 VAL A 26 11.292 -13.450 2.956 1.00 33.34 C ATOM 0 H VAL A 26 11.570 -11.096 3.937 1.00 51.41 H new ATOM 0 HA VAL A 26 11.053 -13.170 5.682 1.00 4.52 H new ATOM 0 HB VAL A 26 13.262 -12.946 3.595 1.00 75.35 H new ATOM 0 HG11 VAL A 26 13.112 -15.399 3.477 1.00 75.32 H new ATOM 0 HG12 VAL A 26 13.611 -14.844 5.093 1.00 75.32 H new ATOM 0 HG13 VAL A 26 11.939 -15.388 4.816 1.00 75.32 H new ATOM 0 HG21 VAL A 26 11.632 -13.998 2.078 1.00 33.34 H new ATOM 0 HG22 VAL A 26 10.400 -13.929 3.359 1.00 33.34 H new ATOM 0 HG23 VAL A 26 11.057 -12.424 2.674 1.00 33.34 H new ATOM 363 N HIS A 27 13.974 -11.737 6.169 1.00 21.31 N ATOM 364 CA HIS A 27 15.101 -11.637 7.090 1.00 72.21 C ATOM 365 C HIS A 27 14.621 -11.322 8.503 1.00 32.25 C ATOM 366 O HIS A 27 15.064 -11.940 9.472 1.00 52.11 O ATOM 367 CB HIS A 27 16.078 -10.560 6.619 1.00 52.34 C ATOM 368 CG HIS A 27 17.471 -10.748 7.134 1.00 44.11 C ATOM 369 ND1 HIS A 27 17.749 -11.160 8.420 1.00 31.22 N ATOM 370 CD2 HIS A 27 18.670 -10.579 6.528 1.00 72.44 C ATOM 371 CE1 HIS A 27 19.058 -11.235 8.583 1.00 33.43 C ATOM 372 NE2 HIS A 27 19.640 -10.888 7.449 1.00 35.45 N ATOM 0 H HIS A 27 13.960 -11.023 5.441 1.00 21.31 H new ATOM 0 HA HIS A 27 15.613 -12.599 7.105 1.00 72.21 H new ATOM 0 HB2 HIS A 27 16.100 -10.553 5.529 1.00 52.34 H new ATOM 0 HB3 HIS A 27 15.711 -9.584 6.937 1.00 52.34 H new ATOM 0 HD1 HIS A 27 17.053 -11.374 9.134 1.00 31.22 H new ATOM 0 HD2 HIS A 27 18.833 -10.260 5.509 1.00 72.44 H new ATOM 0 HE1 HIS A 27 19.566 -11.530 9.489 1.00 33.43 H new ATOM 380 N ARG A 28 13.714 -10.357 8.614 1.00 74.21 N ATOM 381 CA ARG A 28 13.175 -9.959 9.909 1.00 64.10 C ATOM 382 C ARG A 28 12.429 -11.116 10.567 1.00 63.33 C ATOM 383 O ARG A 28 12.592 -11.376 11.760 1.00 61.13 O ATOM 384 CB ARG A 28 12.239 -8.760 9.749 1.00 2.23 C ATOM 385 CG ARG A 28 12.945 -7.418 9.858 1.00 15.24 C ATOM 386 CD ARG A 28 13.443 -6.939 8.504 1.00 51.30 C ATOM 387 NE ARG A 28 14.092 -5.633 8.590 1.00 23.42 N ATOM 388 CZ ARG A 28 13.432 -4.495 8.769 1.00 4.44 C ATOM 389 NH1 ARG A 28 12.111 -4.501 8.881 1.00 2.32 N ATOM 390 NH2 ARG A 28 14.094 -3.347 8.838 1.00 41.54 N ATOM 0 H ARG A 28 13.337 -9.836 7.822 1.00 74.21 H new ATOM 0 HA ARG A 28 14.010 -9.677 10.550 1.00 64.10 H new ATOM 0 HB2 ARG A 28 11.744 -8.823 8.780 1.00 2.23 H new ATOM 0 HB3 ARG A 28 11.460 -8.814 10.509 1.00 2.23 H new ATOM 0 HG2 ARG A 28 12.262 -6.679 10.278 1.00 15.24 H new ATOM 0 HG3 ARG A 28 13.785 -7.503 10.547 1.00 15.24 H new ATOM 0 HD2 ARG A 28 14.145 -7.667 8.098 1.00 51.30 H new ATOM 0 HD3 ARG A 28 12.605 -6.882 7.809 1.00 51.30 H new ATOM 0 HE ARG A 28 15.108 -5.593 8.508 1.00 23.42 H new ATOM 0 HH11 ARG A 28 11.599 -5.382 8.830 1.00 2.32 H new ATOM 0 HH12 ARG A 28 11.607 -3.625 9.018 1.00 2.32 H new ATOM 0 HH21 ARG A 28 15.110 -3.339 8.753 1.00 41.54 H new ATOM 0 HH22 ARG A 28 13.586 -2.473 8.976 1.00 41.54 H new ATOM 404 N LEU A 29 11.611 -11.808 9.782 1.00 54.34 N ATOM 405 CA LEU A 29 10.838 -12.937 10.287 1.00 24.52 C ATOM 406 C LEU A 29 11.757 -14.076 10.717 1.00 65.51 C ATOM 407 O LEU A 29 11.436 -14.836 11.630 1.00 33.01 O ATOM 408 CB LEU A 29 9.861 -13.431 9.219 1.00 33.03 C ATOM 409 CG LEU A 29 8.838 -12.409 8.722 1.00 51.11 C ATOM 410 CD1 LEU A 29 8.373 -12.759 7.317 1.00 63.12 C ATOM 411 CD2 LEU A 29 7.653 -12.333 9.674 1.00 62.20 C ATOM 0 H LEU A 29 11.466 -11.607 8.793 1.00 54.34 H new ATOM 0 HA LEU A 29 10.275 -12.600 11.157 1.00 24.52 H new ATOM 0 HB2 LEU A 29 10.437 -13.784 8.364 1.00 33.03 H new ATOM 0 HB3 LEU A 29 9.322 -14.291 9.618 1.00 33.03 H new ATOM 0 HG LEU A 29 9.317 -11.430 8.691 1.00 51.11 H new ATOM 0 HD11 LEU A 29 7.645 -12.021 6.980 1.00 63.12 H new ATOM 0 HD12 LEU A 29 9.228 -12.761 6.641 1.00 63.12 H new ATOM 0 HD13 LEU A 29 7.912 -13.747 7.322 1.00 63.12 H new ATOM 0 HD21 LEU A 29 6.935 -11.601 9.304 1.00 62.20 H new ATOM 0 HD22 LEU A 29 7.174 -13.310 9.738 1.00 62.20 H new ATOM 0 HD23 LEU A 29 8.000 -12.034 10.663 1.00 62.20 H new ATOM 423 N ALA A 30 12.904 -14.187 10.053 1.00 33.44 N ATOM 424 CA ALA A 30 13.871 -15.231 10.370 1.00 44.35 C ATOM 425 C ALA A 30 14.301 -15.156 11.831 1.00 63.23 C ATOM 426 O ALA A 30 14.705 -16.158 12.420 1.00 0.43 O ATOM 427 CB ALA A 30 15.082 -15.122 9.455 1.00 43.12 C ATOM 0 H ALA A 30 13.185 -13.567 9.293 1.00 33.44 H new ATOM 0 HA ALA A 30 13.393 -16.197 10.209 1.00 44.35 H new ATOM 0 HB1 ALA A 30 15.797 -15.907 9.702 1.00 43.12 H new ATOM 0 HB2 ALA A 30 14.765 -15.233 8.418 1.00 43.12 H new ATOM 0 HB3 ALA A 30 15.553 -14.148 9.589 1.00 43.12 H new ATOM 433 N ASN A 31 14.212 -13.963 12.409 1.00 44.22 N ATOM 434 CA ASN A 31 14.594 -13.758 13.801 1.00 12.25 C ATOM 435 C ASN A 31 13.443 -14.112 14.738 1.00 11.14 C ATOM 436 O ASN A 31 13.659 -14.502 15.885 1.00 45.01 O ATOM 437 CB ASN A 31 15.021 -12.306 14.027 1.00 62.15 C ATOM 438 CG ASN A 31 15.599 -12.081 15.411 1.00 70.44 C ATOM 439 OD1 ASN A 31 14.911 -11.602 16.312 1.00 21.42 O ATOM 440 ND2 ASN A 31 16.869 -12.427 15.585 1.00 62.35 N ATOM 0 H ASN A 31 13.879 -13.124 11.935 1.00 44.22 H new ATOM 0 HA ASN A 31 15.435 -14.415 14.021 1.00 12.25 H new ATOM 0 HB2 ASN A 31 15.762 -12.027 13.277 1.00 62.15 H new ATOM 0 HB3 ASN A 31 14.161 -11.651 13.885 1.00 62.15 H new ATOM 0 HD21 ASN A 31 17.312 -12.299 16.495 1.00 62.35 H new ATOM 0 HD22 ASN A 31 17.401 -12.821 14.809 1.00 62.35 H new ATOM 447 N GLY A 32 12.218 -13.973 14.241 1.00 74.32 N ATOM 448 CA GLY A 32 11.051 -14.283 15.046 1.00 14.00 C ATOM 449 C GLY A 32 9.757 -14.148 14.268 1.00 51.12 C ATOM 450 O GLY A 32 9.070 -13.131 14.363 1.00 64.44 O ATOM 0 H GLY A 32 12.013 -13.651 13.295 1.00 74.32 H new ATOM 0 HA2 GLY A 32 11.137 -15.300 15.428 1.00 14.00 H new ATOM 0 HA3 GLY A 32 11.023 -13.619 15.910 1.00 14.00 H new ATOM 454 N GLY A 33 9.423 -15.176 13.494 1.00 63.33 N ATOM 455 CA GLY A 33 8.205 -15.147 12.706 1.00 61.04 C ATOM 456 C GLY A 33 7.960 -16.448 11.968 1.00 65.41 C ATOM 457 O GLY A 33 8.063 -17.528 12.549 1.00 10.32 O ATOM 0 H GLY A 33 9.975 -16.029 13.399 1.00 63.33 H new ATOM 0 HA2 GLY A 33 7.358 -14.939 13.360 1.00 61.04 H new ATOM 0 HA3 GLY A 33 8.261 -14.330 11.987 1.00 61.04 H new ATOM 461 N ASN A 34 7.634 -16.347 10.683 1.00 3.54 N ATOM 462 CA ASN A 34 7.372 -17.525 9.866 1.00 72.23 C ATOM 463 C ASN A 34 8.630 -17.962 9.121 1.00 53.53 C ATOM 464 O ASN A 34 9.035 -19.121 9.191 1.00 75.14 O ATOM 465 CB ASN A 34 6.248 -17.239 8.868 1.00 71.23 C ATOM 466 CG ASN A 34 6.432 -15.914 8.154 1.00 61.24 C ATOM 467 OD1 ASN A 34 6.304 -14.848 8.756 1.00 34.43 O ATOM 468 ND2 ASN A 34 6.735 -15.975 6.862 1.00 74.40 N ATOM 0 H ASN A 34 7.545 -15.461 10.186 1.00 3.54 H new ATOM 0 HA ASN A 34 7.064 -18.334 10.528 1.00 72.23 H new ATOM 0 HB2 ASN A 34 6.206 -18.042 8.132 1.00 71.23 H new ATOM 0 HB3 ASN A 34 5.292 -17.236 9.392 1.00 71.23 H new ATOM 0 HD21 ASN A 34 6.871 -15.116 6.329 1.00 74.40 H new ATOM 0 HD22 ASN A 34 6.831 -16.881 6.403 1.00 74.40 H new ATOM 475 N GLY A 35 9.244 -17.023 8.407 1.00 3.43 N ATOM 476 CA GLY A 35 10.450 -17.329 7.660 1.00 30.10 C ATOM 477 C GLY A 35 10.253 -18.474 6.686 1.00 2.21 C ATOM 478 O GLY A 35 11.211 -19.148 6.308 1.00 63.33 O ATOM 0 H GLY A 35 8.928 -16.056 8.333 1.00 3.43 H new ATOM 0 HA2 GLY A 35 10.770 -16.442 7.113 1.00 30.10 H new ATOM 0 HA3 GLY A 35 11.251 -17.581 8.355 1.00 30.10 H new ATOM 482 N PHE A 36 9.007 -18.696 6.280 1.00 45.40 N ATOM 483 CA PHE A 36 8.687 -19.769 5.346 1.00 5.11 C ATOM 484 C PHE A 36 8.515 -19.225 3.931 1.00 64.02 C ATOM 485 O PHE A 36 8.732 -19.937 2.950 1.00 24.14 O ATOM 486 CB PHE A 36 7.413 -20.492 5.785 1.00 33.40 C ATOM 487 CG PHE A 36 6.951 -21.538 4.811 1.00 65.51 C ATOM 488 CD1 PHE A 36 7.727 -22.658 4.558 1.00 21.50 C ATOM 489 CD2 PHE A 36 5.742 -21.402 4.149 1.00 62.25 C ATOM 490 CE1 PHE A 36 7.305 -23.622 3.661 1.00 23.05 C ATOM 491 CE2 PHE A 36 5.315 -22.363 3.251 1.00 10.22 C ATOM 492 CZ PHE A 36 6.097 -23.475 3.008 1.00 2.32 C ATOM 0 H PHE A 36 8.203 -18.147 6.583 1.00 45.40 H new ATOM 0 HA PHE A 36 9.516 -20.476 5.346 1.00 5.11 H new ATOM 0 HB2 PHE A 36 7.586 -20.960 6.754 1.00 33.40 H new ATOM 0 HB3 PHE A 36 6.618 -19.759 5.923 1.00 33.40 H new ATOM 0 HD1 PHE A 36 8.672 -22.779 5.067 1.00 21.50 H new ATOM 0 HD2 PHE A 36 5.126 -20.535 4.336 1.00 62.25 H new ATOM 0 HE1 PHE A 36 7.920 -24.489 3.471 1.00 23.05 H new ATOM 0 HE2 PHE A 36 4.371 -22.244 2.740 1.00 10.22 H new ATOM 0 HZ PHE A 36 5.765 -24.228 2.309 1.00 2.32 H new ATOM 502 N TRP A 37 8.124 -17.960 3.834 1.00 52.24 N ATOM 503 CA TRP A 37 7.922 -17.320 2.539 1.00 54.14 C ATOM 504 C TRP A 37 9.218 -16.700 2.029 1.00 22.13 C ATOM 505 O TRP A 37 9.290 -16.232 0.893 1.00 63.53 O ATOM 506 CB TRP A 37 6.835 -16.248 2.640 1.00 21.13 C ATOM 507 CG TRP A 37 5.471 -16.748 2.272 1.00 20.45 C ATOM 508 CD1 TRP A 37 4.948 -17.980 2.546 1.00 3.14 C ATOM 509 CD2 TRP A 37 4.457 -16.029 1.562 1.00 65.25 C ATOM 510 NE1 TRP A 37 3.671 -18.070 2.049 1.00 53.34 N ATOM 511 CE2 TRP A 37 3.346 -16.886 1.441 1.00 71.03 C ATOM 512 CE3 TRP A 37 4.380 -14.745 1.017 1.00 12.52 C ATOM 513 CZ2 TRP A 37 2.174 -16.498 0.797 1.00 51.10 C ATOM 514 CZ3 TRP A 37 3.216 -14.361 0.378 1.00 20.04 C ATOM 515 CH2 TRP A 37 2.126 -15.235 0.273 1.00 15.42 C ATOM 0 H TRP A 37 7.940 -17.357 4.636 1.00 52.24 H new ATOM 0 HA TRP A 37 7.604 -18.085 1.831 1.00 54.14 H new ATOM 0 HB2 TRP A 37 6.810 -15.861 3.659 1.00 21.13 H new ATOM 0 HB3 TRP A 37 7.096 -15.414 1.989 1.00 21.13 H new ATOM 0 HD1 TRP A 37 5.463 -18.768 3.076 1.00 3.14 H new ATOM 0 HE1 TRP A 37 3.063 -18.886 2.121 1.00 53.34 H new ATOM 0 HE3 TRP A 37 5.215 -14.064 1.094 1.00 12.52 H new ATOM 0 HZ2 TRP A 37 1.333 -17.170 0.714 1.00 51.10 H new ATOM 0 HZ3 TRP A 37 3.146 -13.371 -0.047 1.00 20.04 H new ATOM 0 HH2 TRP A 37 1.230 -14.905 -0.232 1.00 15.42 H new TER 526 TRP A 37