USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 252 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 10 THR OG1 : rot 180:sc= 0.235 USER MOD Set 1.2: A 12 SER OG : rot -80:sc= 0.248 USER MOD Single : A 1 LYS N :NH3+ -110:sc= 0.00899 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0447) USER MOD Single : A 2 TYR OH : rot 180:sc= -0.469 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.614 K(o=-0.61,f=-3.3) USER MOD Single : A 8 HIS : no HD1:sc= -0.752 K(o=-0.75,f=-1.5) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00571) USER MOD Single : A 15 SER OG : rot 18:sc= 0.239 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 23 SER OG : rot -37:sc= 0.108 USER MOD Single : A 27 HIS : no HD1:sc= -0.185 K(o=-0.19,f=-0.84) USER MOD Single : A 31 ASN : amide:sc= -0.363 K(o=-0.36,f=-1.2) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.210 2.363 -13.849 1.00 0.00 N ATOM 2 CA LYS A 1 5.202 2.480 -12.784 1.00 0.00 C ATOM 3 C LYS A 1 4.556 2.347 -11.425 1.00 0.00 C ATOM 4 O LYS A 1 3.442 2.818 -11.181 1.00 0.00 O ATOM 5 CB LYS A 1 5.944 3.839 -12.917 1.00 0.00 C ATOM 6 CG LYS A 1 7.104 4.009 -11.904 1.00 0.00 C ATOM 7 CD LYS A 1 7.716 5.412 -11.856 1.00 0.00 C ATOM 8 CE LYS A 1 9.246 5.299 -11.896 1.00 0.00 C ATOM 9 NZ LYS A 1 9.726 4.703 -10.637 1.00 0.00 N ATOM 0 H1 LYS A 1 4.350 1.466 -14.357 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.255 2.383 -13.438 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.318 3.157 -14.512 1.00 0.00 H new ATOM 0 HA LYS A 1 5.924 1.670 -12.881 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.339 3.931 -13.929 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.229 4.650 -12.779 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.739 3.753 -10.909 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.889 3.294 -12.149 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.361 6.005 -12.699 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.401 5.928 -10.949 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.554 4.685 -12.742 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.691 6.284 -12.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.766 4.719 -10.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.358 5.249 -9.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.394 3.720 -10.570 1.00 0.00 H new ATOM 25 N TYR A 2 5.260 1.703 -10.513 1.00 0.00 N ATOM 26 CA TYR A 2 4.755 1.469 -9.164 1.00 0.00 C ATOM 27 C TYR A 2 4.860 2.719 -8.322 1.00 0.00 C ATOM 28 O TYR A 2 5.505 3.704 -8.693 1.00 0.00 O ATOM 29 CB TYR A 2 5.565 0.343 -8.456 1.00 0.00 C ATOM 30 CG TYR A 2 4.766 -0.839 -7.896 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.267 -0.808 -6.590 1.00 0.00 C ATOM 32 CD2 TYR A 2 4.542 -1.966 -8.693 1.00 0.00 C ATOM 33 CE1 TYR A 2 3.556 -1.896 -6.089 1.00 0.00 C ATOM 34 CE2 TYR A 2 3.830 -3.051 -8.190 1.00 0.00 C ATOM 35 CZ TYR A 2 3.338 -3.015 -6.888 1.00 0.00 C ATOM 36 OH TYR A 2 2.638 -4.078 -6.391 1.00 0.00 O ATOM 0 H TYR A 2 6.193 1.327 -10.680 1.00 0.00 H new ATOM 0 HA TYR A 2 3.710 1.173 -9.262 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.295 -0.047 -9.165 1.00 0.00 H new ATOM 0 HB3 TYR A 2 6.125 0.792 -7.636 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.433 0.060 -5.969 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.923 -1.995 -9.703 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.173 -1.871 -5.079 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.659 -3.920 -8.809 1.00 0.00 H new ATOM 0 HH TYR A 2 2.574 -4.776 -7.076 1.00 0.00 H new ATOM 46 N TYR A 3 4.228 2.692 -7.164 1.00 0.00 N ATOM 47 CA TYR A 3 4.284 3.811 -6.226 1.00 0.00 C ATOM 48 C TYR A 3 4.342 3.316 -4.800 1.00 0.00 C ATOM 49 O TYR A 3 4.373 2.112 -4.527 1.00 0.00 O ATOM 50 CB TYR A 3 3.032 4.723 -6.377 1.00 0.00 C ATOM 51 CG TYR A 3 3.099 5.806 -7.461 1.00 0.00 C ATOM 52 CD1 TYR A 3 4.331 6.368 -7.810 1.00 0.00 C ATOM 53 CD2 TYR A 3 1.937 6.236 -8.109 1.00 0.00 C ATOM 54 CE1 TYR A 3 4.400 7.350 -8.794 1.00 0.00 C ATOM 55 CE2 TYR A 3 2.008 7.219 -9.093 1.00 0.00 C ATOM 56 CZ TYR A 3 3.238 7.776 -9.433 1.00 0.00 C ATOM 57 OH TYR A 3 3.303 8.744 -10.396 1.00 0.00 O ATOM 0 H TYR A 3 3.665 1.904 -6.844 1.00 0.00 H new ATOM 0 HA TYR A 3 5.185 4.380 -6.456 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.170 4.088 -6.583 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.848 5.210 -5.419 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.232 6.039 -7.314 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.982 5.805 -7.846 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.353 7.781 -9.062 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.109 7.549 -9.592 1.00 0.00 H new ATOM 0 HH TYR A 3 2.403 8.923 -10.741 1.00 0.00 H new ATOM 67 N GLY A 4 4.345 4.244 -3.859 1.00 0.00 N ATOM 68 CA GLY A 4 4.521 3.918 -2.450 1.00 0.00 C ATOM 69 C GLY A 4 3.325 3.262 -1.806 1.00 0.00 C ATOM 70 O GLY A 4 3.331 2.979 -0.596 1.00 0.00 O ATOM 0 H GLY A 4 4.226 5.240 -4.046 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.381 3.257 -2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.755 4.832 -1.905 1.00 0.00 H new ATOM 74 N ASN A 5 2.277 3.002 -2.564 1.00 0.00 N ATOM 75 CA ASN A 5 1.123 2.263 -2.058 1.00 0.00 C ATOM 76 C ASN A 5 0.347 1.622 -3.185 1.00 0.00 C ATOM 77 O ASN A 5 -0.861 1.823 -3.342 1.00 0.00 O ATOM 78 CB ASN A 5 0.212 3.219 -1.234 1.00 0.00 C ATOM 79 CG ASN A 5 -0.310 4.475 -1.938 1.00 0.00 C ATOM 80 OD1 ASN A 5 0.069 4.806 -3.052 1.00 0.00 O ATOM 81 ND2 ASN A 5 -1.198 5.214 -1.328 1.00 0.00 N ATOM 0 H ASN A 5 2.196 3.291 -3.539 1.00 0.00 H new ATOM 0 HA ASN A 5 1.479 1.462 -1.410 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.647 2.647 -0.884 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.766 3.534 -0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.563 6.051 -1.782 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.526 4.954 -0.398 1.00 0.00 H new ATOM 88 N GLY A 6 1.040 0.828 -3.980 1.00 0.00 N ATOM 89 CA GLY A 6 0.415 0.043 -5.040 1.00 0.00 C ATOM 90 C GLY A 6 -0.447 0.897 -5.938 1.00 0.00 C ATOM 91 O GLY A 6 -1.527 0.491 -6.382 1.00 0.00 O ATOM 0 H GLY A 6 2.050 0.706 -3.913 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.188 -0.444 -5.635 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.192 -0.747 -4.597 1.00 0.00 H new ATOM 95 N VAL A 7 0.019 2.096 -6.232 1.00 0.00 N ATOM 96 CA VAL A 7 -0.662 2.977 -7.177 1.00 0.00 C ATOM 97 C VAL A 7 0.024 2.959 -8.523 1.00 0.00 C ATOM 98 O VAL A 7 1.065 3.586 -8.734 1.00 0.00 O ATOM 99 CB VAL A 7 -0.723 4.445 -6.597 1.00 0.00 C ATOM 100 CG1 VAL A 7 -1.043 5.526 -7.657 1.00 0.00 C ATOM 101 CG2 VAL A 7 -1.738 4.689 -5.445 1.00 0.00 C ATOM 0 H VAL A 7 0.870 2.489 -5.830 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.680 2.614 -7.319 1.00 0.00 H new ATOM 0 HB VAL A 7 0.293 4.536 -6.212 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.067 6.506 -7.181 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.274 5.517 -8.430 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.013 5.317 -8.108 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.688 5.732 -5.131 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.746 4.463 -5.794 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.493 4.044 -4.601 1.00 0.00 H new ATOM 111 N HIS A 8 -0.551 2.222 -9.455 1.00 0.00 N ATOM 112 CA HIS A 8 0.006 2.095 -10.799 1.00 0.00 C ATOM 113 C HIS A 8 -0.723 2.991 -11.772 1.00 0.00 C ATOM 114 O HIS A 8 -1.947 2.928 -11.925 1.00 0.00 O ATOM 115 CB HIS A 8 -0.160 0.618 -11.196 1.00 0.00 C ATOM 116 CG HIS A 8 -0.219 -0.290 -10.002 1.00 0.00 C ATOM 117 ND1 HIS A 8 -1.373 -0.663 -9.318 1.00 0.00 N ATOM 118 CD2 HIS A 8 0.912 -0.866 -9.441 1.00 0.00 C ATOM 119 CE1 HIS A 8 -0.834 -1.454 -8.371 1.00 0.00 C ATOM 120 NE2 HIS A 8 0.515 -1.630 -8.374 1.00 0.00 N ATOM 0 H HIS A 8 -1.412 1.695 -9.308 1.00 0.00 H new ATOM 0 HA HIS A 8 1.053 2.397 -10.818 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -1.071 0.502 -11.783 1.00 0.00 H new ATOM 0 HB3 HIS A 8 0.671 0.320 -11.835 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.927 -0.735 -9.785 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.455 -1.935 -7.630 1.00 0.00 H new ATOM 0 HE2 HIS A 8 1.087 -2.190 -7.742 1.00 0.00 H new ATOM 129 N CYS A 9 0.024 3.836 -12.457 1.00 0.00 N ATOM 130 CA CYS A 9 -0.551 4.842 -13.347 1.00 0.00 C ATOM 131 C CYS A 9 -0.687 4.312 -14.757 1.00 0.00 C ATOM 132 O CYS A 9 0.215 3.677 -15.308 1.00 0.00 O ATOM 133 CB CYS A 9 0.317 6.113 -13.267 1.00 0.00 C ATOM 134 SG CYS A 9 -0.683 7.585 -12.960 1.00 0.00 S ATOM 0 H CYS A 9 1.043 3.849 -12.417 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.563 5.092 -13.030 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.054 6.001 -12.472 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.869 6.236 -14.199 1.00 0.00 H new ATOM 139 N THR A 10 -1.838 4.566 -15.356 1.00 0.00 N ATOM 140 CA THR A 10 -2.166 4.022 -16.671 1.00 0.00 C ATOM 141 C THR A 10 -2.398 5.115 -17.689 1.00 0.00 C ATOM 142 O THR A 10 -3.247 5.005 -18.578 1.00 0.00 O ATOM 143 CB THR A 10 -3.418 3.085 -16.577 1.00 0.00 C ATOM 144 OG1 THR A 10 -4.579 3.836 -16.249 1.00 0.00 O ATOM 145 CG2 THR A 10 -3.361 1.973 -15.507 1.00 0.00 C ATOM 0 H THR A 10 -2.570 5.150 -14.951 1.00 0.00 H new ATOM 0 HA THR A 10 -1.310 3.437 -17.008 1.00 0.00 H new ATOM 0 HB THR A 10 -3.440 2.621 -17.563 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.352 3.236 -16.196 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.282 1.391 -15.538 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.512 1.319 -15.706 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.249 2.423 -14.520 1.00 0.00 H new ATOM 153 N LYS A 11 -1.658 6.201 -17.561 1.00 0.00 N ATOM 154 CA LYS A 11 -1.660 7.285 -18.538 1.00 0.00 C ATOM 155 C LYS A 11 -3.020 7.912 -18.744 1.00 0.00 C ATOM 156 O LYS A 11 -3.195 8.732 -19.667 1.00 0.00 O ATOM 157 CB LYS A 11 -1.118 6.734 -19.894 1.00 0.00 C ATOM 158 CG LYS A 11 -2.249 6.249 -20.835 1.00 0.00 C ATOM 159 CD LYS A 11 -1.912 6.236 -22.328 1.00 0.00 C ATOM 160 CE LYS A 11 -1.955 4.791 -22.842 1.00 0.00 C ATOM 161 NZ LYS A 11 -0.785 4.055 -22.329 1.00 0.00 N ATOM 0 H LYS A 11 -1.032 6.361 -16.771 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.020 8.076 -18.148 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.543 7.513 -20.395 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.434 5.908 -19.699 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.536 5.240 -20.538 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.120 6.886 -20.684 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.623 6.852 -22.879 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.924 6.664 -22.494 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.875 4.305 -22.518 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.956 4.781 -23.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.784 3.090 -22.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.086 4.544 -22.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.831 4.011 -21.291 1.00 0.00 H new ATOM 175 N SER A 12 -4.001 7.587 -17.926 1.00 0.00 N ATOM 176 CA SER A 12 -5.368 8.070 -18.129 1.00 0.00 C ATOM 177 C SER A 12 -5.789 9.000 -17.008 1.00 0.00 C ATOM 178 O SER A 12 -6.465 10.012 -17.197 1.00 0.00 O ATOM 179 CB SER A 12 -6.355 6.889 -18.299 1.00 0.00 C ATOM 180 OG SER A 12 -6.431 6.050 -17.142 1.00 0.00 O ATOM 0 H SER A 12 -3.884 6.988 -17.109 1.00 0.00 H new ATOM 0 HA SER A 12 -5.391 8.647 -19.054 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.347 7.282 -18.522 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.050 6.289 -19.156 1.00 0.00 H new ATOM 0 HG SER A 12 -5.666 5.437 -17.132 1.00 0.00 H new ATOM 186 N GLY A 13 -5.379 8.628 -15.801 1.00 0.00 N ATOM 187 CA GLY A 13 -5.596 9.463 -14.623 1.00 0.00 C ATOM 188 C GLY A 13 -5.249 8.700 -13.354 1.00 0.00 C ATOM 189 O GLY A 13 -5.831 8.870 -12.282 1.00 0.00 O ATOM 0 H GLY A 13 -4.893 7.752 -15.611 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.985 10.363 -14.691 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.636 9.786 -14.586 1.00 0.00 H new ATOM 193 N CYS A 14 -4.240 7.861 -13.483 1.00 0.00 N ATOM 194 CA CYS A 14 -3.831 6.912 -12.454 1.00 0.00 C ATOM 195 C CYS A 14 -4.967 5.996 -12.036 1.00 0.00 C ATOM 196 O CYS A 14 -6.161 6.268 -12.176 1.00 0.00 O ATOM 197 CB CYS A 14 -3.231 7.705 -11.275 1.00 0.00 C ATOM 198 SG CYS A 14 -1.467 7.339 -11.094 1.00 0.00 S ATOM 0 H CYS A 14 -3.665 7.815 -14.324 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.068 6.243 -12.852 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.371 8.773 -11.439 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.757 7.452 -10.354 1.00 0.00 H new ATOM 203 N SER A 15 -4.578 4.839 -11.518 1.00 0.00 N ATOM 204 CA SER A 15 -5.514 3.821 -11.050 1.00 0.00 C ATOM 205 C SER A 15 -4.929 3.057 -9.886 1.00 0.00 C ATOM 206 O SER A 15 -3.772 2.620 -9.912 1.00 0.00 O ATOM 207 CB SER A 15 -5.929 2.877 -12.205 1.00 0.00 C ATOM 208 OG SER A 15 -6.897 3.462 -13.083 1.00 0.00 O ATOM 0 H SER A 15 -3.598 4.577 -11.409 1.00 0.00 H new ATOM 0 HA SER A 15 -6.418 4.318 -10.698 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.044 2.603 -12.779 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.335 1.956 -11.787 1.00 0.00 H new ATOM 0 HG SER A 15 -6.910 4.433 -12.955 1.00 0.00 H new ATOM 214 N VAL A 16 -5.710 2.890 -8.836 1.00 0.00 N ATOM 215 CA VAL A 16 -5.216 2.284 -7.602 1.00 0.00 C ATOM 216 C VAL A 16 -5.648 0.842 -7.465 1.00 0.00 C ATOM 217 O VAL A 16 -6.706 0.419 -7.937 1.00 0.00 O ATOM 218 CB VAL A 16 -5.722 3.127 -6.361 1.00 0.00 C ATOM 219 CG1 VAL A 16 -5.353 2.505 -4.992 1.00 0.00 C ATOM 220 CG2 VAL A 16 -5.247 4.604 -6.285 1.00 0.00 C ATOM 0 H VAL A 16 -6.692 3.164 -8.807 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.127 2.292 -7.636 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.796 3.106 -6.547 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.733 3.138 -4.190 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.797 1.513 -4.912 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.269 2.425 -4.909 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.660 5.073 -5.392 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.158 4.634 -6.241 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.589 5.142 -7.169 1.00 0.00 H new ATOM 230 N ASN A 17 -4.808 0.058 -6.814 1.00 0.00 N ATOM 231 CA ASN A 17 -5.130 -1.321 -6.458 1.00 0.00 C ATOM 232 C ASN A 17 -5.278 -1.450 -4.960 1.00 0.00 C ATOM 233 O ASN A 17 -4.293 -1.398 -4.209 1.00 0.00 O ATOM 234 CB ASN A 17 -4.027 -2.286 -6.982 1.00 0.00 C ATOM 235 CG ASN A 17 -4.498 -3.624 -7.561 1.00 0.00 C ATOM 236 OD1 ASN A 17 -5.462 -4.226 -7.109 1.00 0.00 O ATOM 237 ND2 ASN A 17 -3.835 -4.150 -8.555 1.00 0.00 N ATOM 0 H ASN A 17 -3.880 0.356 -6.514 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.076 -1.593 -6.926 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.457 -1.765 -7.751 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.340 -2.494 -6.162 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.124 -5.049 -8.942 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.028 -3.662 -8.945 1.00 0.00 H new ATOM 244 N TRP A 18 -6.496 -1.632 -4.489 1.00 0.00 N ATOM 245 CA TRP A 18 -6.768 -1.648 -3.049 1.00 0.00 C ATOM 246 C TRP A 18 -6.535 -2.989 -2.399 1.00 0.00 C ATOM 247 O TRP A 18 -7.186 -3.342 -1.400 1.00 0.00 O ATOM 248 CB TRP A 18 -8.250 -1.214 -2.834 1.00 0.00 C ATOM 249 CG TRP A 18 -8.457 0.299 -3.006 1.00 0.00 C ATOM 250 CD1 TRP A 18 -9.272 0.919 -3.975 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.818 1.320 -2.336 1.00 0.00 C ATOM 252 NE1 TRP A 18 -9.165 2.322 -3.919 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.256 2.547 -2.896 1.00 0.00 C ATOM 254 CE3 TRP A 18 -6.847 1.303 -1.299 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -7.744 3.767 -2.405 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -6.392 2.523 -0.800 1.00 0.00 C ATOM 257 CH2 TRP A 18 -6.808 3.737 -1.367 1.00 0.00 C ATOM 0 H TRP A 18 -7.319 -1.772 -5.075 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.068 -0.960 -2.575 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.886 -1.746 -3.541 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.569 -1.509 -1.834 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.900 0.385 -4.673 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.645 3.012 -4.497 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.471 0.369 -0.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.070 4.708 -2.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -5.709 2.534 0.036 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.398 4.664 -0.995 1.00 0.00 H new ATOM 268 N GLY A 19 -5.609 -3.767 -2.920 1.00 0.00 N ATOM 269 CA GLY A 19 -5.180 -5.008 -2.269 1.00 0.00 C ATOM 270 C GLY A 19 -3.705 -4.913 -1.927 1.00 0.00 C ATOM 271 O GLY A 19 -3.248 -5.317 -0.856 1.00 0.00 O ATOM 0 H GLY A 19 -5.130 -3.568 -3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.764 -5.178 -1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.358 -5.858 -2.928 1.00 0.00 H new ATOM 275 N GLU A 20 -2.947 -4.354 -2.851 1.00 0.00 N ATOM 276 CA GLU A 20 -1.533 -4.051 -2.634 1.00 0.00 C ATOM 277 C GLU A 20 -1.357 -3.016 -1.541 1.00 0.00 C ATOM 278 O GLU A 20 -0.436 -3.050 -0.723 1.00 0.00 O ATOM 279 CB GLU A 20 -0.933 -3.563 -3.981 1.00 0.00 C ATOM 280 CG GLU A 20 0.228 -4.400 -4.612 1.00 0.00 C ATOM 281 CD GLU A 20 0.056 -5.915 -4.747 1.00 0.00 C ATOM 282 OE1 GLU A 20 -0.826 -6.427 -5.422 1.00 0.00 O ATOM 283 OE2 GLU A 20 0.978 -6.635 -4.049 1.00 0.00 O ATOM 0 H GLU A 20 -3.288 -4.094 -3.776 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.007 -4.946 -2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.743 -3.513 -4.709 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.571 -2.545 -3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.420 -4.000 -5.607 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.124 -4.221 -4.018 1.00 0.00 H new ATOM 291 N ALA A 21 -2.288 -2.073 -1.519 1.00 0.00 N ATOM 292 CA ALA A 21 -2.288 -0.992 -0.541 1.00 0.00 C ATOM 293 C ALA A 21 -2.966 -1.422 0.739 1.00 0.00 C ATOM 294 O ALA A 21 -2.567 -1.052 1.846 1.00 0.00 O ATOM 295 CB ALA A 21 -2.965 0.227 -1.192 1.00 0.00 C ATOM 0 H ALA A 21 -3.065 -2.035 -2.178 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.270 -0.724 -0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.981 1.056 -0.484 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.408 0.521 -2.082 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.986 -0.031 -1.472 1.00 0.00 H new ATOM 301 N PHE A 22 -4.007 -2.223 0.602 1.00 0.00 N ATOM 302 CA PHE A 22 -4.685 -2.805 1.757 1.00 0.00 C ATOM 303 C PHE A 22 -3.715 -3.586 2.612 1.00 0.00 C ATOM 304 O PHE A 22 -3.713 -3.506 3.843 1.00 0.00 O ATOM 305 CB PHE A 22 -5.824 -3.761 1.290 1.00 0.00 C ATOM 306 CG PHE A 22 -7.020 -3.911 2.245 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.954 -4.836 3.294 1.00 0.00 C ATOM 308 CD2 PHE A 22 -8.189 -3.173 2.050 1.00 0.00 C ATOM 309 CE1 PHE A 22 -8.042 -5.013 4.142 1.00 0.00 C ATOM 310 CE2 PHE A 22 -9.281 -3.358 2.894 1.00 0.00 C ATOM 311 CZ PHE A 22 -9.207 -4.277 3.940 1.00 0.00 C ATOM 0 H PHE A 22 -4.406 -2.489 -0.298 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.105 -1.987 2.343 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.196 -3.407 0.329 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.395 -4.749 1.121 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.055 -5.414 3.445 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.246 -2.457 1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.984 -5.720 4.956 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -10.186 -2.789 2.738 1.00 0.00 H new ATOM 0 HZ PHE A 22 -10.054 -4.418 4.595 1.00 0.00 H new ATOM 321 N SER A 23 -2.861 -4.354 1.959 1.00 0.00 N ATOM 322 CA SER A 23 -1.857 -5.155 2.654 1.00 0.00 C ATOM 323 C SER A 23 -0.742 -4.285 3.183 1.00 0.00 C ATOM 324 O SER A 23 -0.201 -4.508 4.270 1.00 0.00 O ATOM 325 CB SER A 23 -1.317 -6.279 1.735 1.00 0.00 C ATOM 326 OG SER A 23 -0.361 -5.806 0.780 1.00 0.00 O ATOM 0 H SER A 23 -2.839 -4.443 0.943 1.00 0.00 H new ATOM 0 HA SER A 23 -2.333 -5.631 3.511 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.857 -7.054 2.349 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.151 -6.743 1.208 1.00 0.00 H new ATOM 0 HG SER A 23 -0.625 -4.916 0.466 1.00 0.00 H new ATOM 332 N ALA A 24 -0.371 -3.280 2.412 1.00 0.00 N ATOM 333 CA ALA A 24 0.623 -2.303 2.850 1.00 0.00 C ATOM 334 C ALA A 24 0.192 -1.626 4.129 1.00 0.00 C ATOM 335 O ALA A 24 0.996 -1.348 5.024 1.00 0.00 O ATOM 336 CB ALA A 24 0.846 -1.309 1.697 1.00 0.00 C ATOM 0 H ALA A 24 -0.741 -3.114 1.476 1.00 0.00 H new ATOM 0 HA ALA A 24 1.568 -2.793 3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.585 -0.566 1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.205 -1.845 0.819 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.094 -0.811 1.459 1.00 0.00 H new ATOM 342 N GLY A 25 -1.092 -1.340 4.232 1.00 0.00 N ATOM 343 CA GLY A 25 -1.635 -0.629 5.386 1.00 0.00 C ATOM 344 C GLY A 25 -1.756 -1.541 6.583 1.00 0.00 C ATOM 345 O GLY A 25 -1.651 -1.115 7.738 1.00 0.00 O ATOM 0 H GLY A 25 -1.787 -1.589 3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.991 0.215 5.632 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.614 -0.220 5.137 1.00 0.00 H new ATOM 349 N VAL A 26 -1.994 -2.814 6.330 1.00 0.00 N ATOM 350 CA VAL A 26 -2.009 -3.824 7.385 1.00 0.00 C ATOM 351 C VAL A 26 -0.629 -3.994 7.977 1.00 0.00 C ATOM 352 O VAL A 26 -0.396 -3.844 9.179 1.00 0.00 O ATOM 353 CB VAL A 26 -2.539 -5.195 6.803 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.572 -6.402 7.779 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.962 -5.115 6.202 1.00 0.00 C ATOM 0 H VAL A 26 -2.182 -3.181 5.397 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.678 -3.496 8.180 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.780 -5.372 6.041 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.954 -7.280 7.259 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.564 -6.605 8.141 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.221 -6.169 8.623 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.253 -6.095 5.824 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.665 -4.800 6.973 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.972 -4.394 5.385 1.00 0.00 H new ATOM 365 N HIS A 27 0.315 -4.333 7.110 1.00 0.00 N ATOM 366 CA HIS A 27 1.721 -4.424 7.488 1.00 0.00 C ATOM 367 C HIS A 27 2.165 -3.181 8.222 1.00 0.00 C ATOM 368 O HIS A 27 2.975 -3.230 9.155 1.00 0.00 O ATOM 369 CB HIS A 27 2.515 -4.585 6.181 1.00 0.00 C ATOM 370 CG HIS A 27 2.277 -5.913 5.523 1.00 0.00 C ATOM 371 ND1 HIS A 27 1.230 -6.785 5.806 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.117 -6.423 4.542 1.00 0.00 C ATOM 373 CE1 HIS A 27 1.534 -7.787 4.958 1.00 0.00 C ATOM 374 NE2 HIS A 27 2.634 -7.650 4.169 1.00 0.00 N ATOM 0 H HIS A 27 0.131 -4.552 6.131 1.00 0.00 H new ATOM 0 HA HIS A 27 1.887 -5.266 8.160 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.239 -3.787 5.492 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.579 -4.472 6.390 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.996 -5.938 4.143 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.921 -8.675 4.906 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.006 -8.298 3.474 1.00 0.00 H new ATOM 383 N ARG A 28 1.651 -2.038 7.808 1.00 0.00 N ATOM 384 CA ARG A 28 1.944 -0.774 8.481 1.00 0.00 C ATOM 385 C ARG A 28 1.234 -0.694 9.812 1.00 0.00 C ATOM 386 O ARG A 28 1.759 -0.182 10.804 1.00 0.00 O ATOM 387 CB ARG A 28 1.537 0.400 7.550 1.00 0.00 C ATOM 388 CG ARG A 28 2.121 1.783 7.946 1.00 0.00 C ATOM 389 CD ARG A 28 1.382 2.947 7.273 1.00 0.00 C ATOM 390 NE ARG A 28 2.325 4.085 7.138 1.00 0.00 N ATOM 391 CZ ARG A 28 1.997 5.317 6.772 1.00 0.00 C ATOM 392 NH1 ARG A 28 0.789 5.699 6.482 1.00 0.00 N ATOM 393 NH2 ARG A 28 2.942 6.187 6.703 1.00 0.00 N ATOM 0 H ARG A 28 1.026 -1.953 7.007 1.00 0.00 H new ATOM 0 HA ARG A 28 3.013 -0.710 8.686 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.855 0.165 6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.449 0.472 7.535 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.067 1.900 9.028 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.176 1.820 7.673 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.010 2.645 6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.516 3.240 7.867 1.00 0.00 H new ATOM 0 HE ARG A 28 3.308 3.905 7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.018 5.032 6.529 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.612 6.665 6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.900 5.918 6.926 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.733 7.146 6.426 1.00 0.00 H new ATOM 407 N LEU A 29 0.022 -1.216 9.852 1.00 0.00 N ATOM 408 CA LEU A 29 -0.757 -1.275 11.086 1.00 0.00 C ATOM 409 C LEU A 29 -0.036 -2.081 12.140 1.00 0.00 C ATOM 410 O LEU A 29 -0.002 -1.725 13.323 1.00 0.00 O ATOM 411 CB LEU A 29 -2.176 -1.849 10.808 1.00 0.00 C ATOM 412 CG LEU A 29 -2.658 -3.092 11.605 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.638 -2.805 13.112 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.070 -3.547 11.185 1.00 0.00 C ATOM 0 H LEU A 29 -0.452 -1.610 9.039 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.873 -0.261 11.469 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.894 -1.048 10.983 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.228 -2.098 9.748 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.965 -3.901 11.375 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.979 -3.687 13.655 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.623 -2.558 13.422 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.299 -1.966 13.331 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.361 -4.419 11.771 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.780 -2.739 11.360 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.069 -3.806 10.126 1.00 0.00 H new ATOM 426 N ALA A 30 0.554 -3.188 11.729 1.00 0.00 N ATOM 427 CA ALA A 30 1.217 -4.100 12.658 1.00 0.00 C ATOM 428 C ALA A 30 2.716 -3.920 12.626 1.00 0.00 C ATOM 429 O ALA A 30 3.490 -4.865 12.808 1.00 0.00 O ATOM 430 CB ALA A 30 0.781 -5.529 12.295 1.00 0.00 C ATOM 0 H ALA A 30 0.590 -3.483 10.753 1.00 0.00 H new ATOM 0 HA ALA A 30 0.923 -3.886 13.686 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.259 -6.238 12.971 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.302 -5.613 12.387 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.076 -5.750 11.269 1.00 0.00 H new ATOM 436 N ASN A 31 3.151 -2.694 12.402 1.00 0.00 N ATOM 437 CA ASN A 31 4.573 -2.367 12.401 1.00 0.00 C ATOM 438 C ASN A 31 5.001 -1.802 13.734 1.00 0.00 C ATOM 439 O ASN A 31 6.012 -2.203 14.319 1.00 0.00 O ATOM 440 CB ASN A 31 4.873 -1.357 11.254 1.00 0.00 C ATOM 441 CG ASN A 31 6.138 -0.503 11.395 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.096 -0.861 12.065 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.186 0.653 10.792 1.00 0.00 N ATOM 0 H ASN A 31 2.538 -1.900 12.217 1.00 0.00 H new ATOM 0 HA ASN A 31 5.143 -3.281 12.233 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.943 -1.915 10.320 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.019 -0.686 11.161 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.014 1.242 10.884 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.396 0.968 10.229 1.00 0.00 H new ATOM 450 N GLY A 32 4.238 -0.848 14.233 1.00 0.00 N ATOM 451 CA GLY A 32 4.469 -0.290 15.563 1.00 0.00 C ATOM 452 C GLY A 32 4.604 1.213 15.508 1.00 0.00 C ATOM 453 O GLY A 32 5.649 1.787 15.829 1.00 0.00 O ATOM 0 H GLY A 32 3.446 -0.437 13.738 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.644 -0.560 16.222 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.373 -0.724 15.990 1.00 0.00 H new ATOM 457 N GLY A 33 3.541 1.876 15.095 1.00 0.00 N ATOM 458 CA GLY A 33 3.482 3.333 15.100 1.00 0.00 C ATOM 459 C GLY A 33 2.358 3.838 14.220 1.00 0.00 C ATOM 460 O GLY A 33 2.439 3.891 12.991 1.00 0.00 O ATOM 0 H GLY A 33 2.694 1.426 14.747 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.338 3.690 16.120 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.431 3.739 14.751 1.00 0.00 H new ATOM 464 N ASN A 34 1.268 4.213 14.874 1.00 0.00 N ATOM 465 CA ASN A 34 0.097 4.759 14.199 1.00 0.00 C ATOM 466 C ASN A 34 -0.873 5.362 15.188 1.00 0.00 C ATOM 467 O ASN A 34 -1.191 6.553 15.152 1.00 0.00 O ATOM 468 CB ASN A 34 -0.593 3.628 13.377 1.00 0.00 C ATOM 469 CG ASN A 34 -1.429 4.055 12.168 1.00 0.00 C ATOM 470 OD1 ASN A 34 -1.954 5.157 12.094 1.00 0.00 O ATOM 471 ND2 ASN A 34 -1.588 3.213 11.182 1.00 0.00 N ATOM 0 H ASN A 34 1.169 4.148 15.887 1.00 0.00 H new ATOM 0 HA ASN A 34 0.417 5.556 13.528 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.180 2.943 13.029 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -1.237 3.064 14.052 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.142 3.479 10.368 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -1.158 2.289 11.226 1.00 0.00 H new ATOM 478 N GLY A 35 -1.351 4.537 16.102 1.00 0.00 N ATOM 479 CA GLY A 35 -2.387 4.938 17.048 1.00 0.00 C ATOM 480 C GLY A 35 -1.810 5.316 18.394 1.00 0.00 C ATOM 481 O GLY A 35 -2.166 4.753 19.432 1.00 0.00 O ATOM 0 H GLY A 35 -1.036 3.573 16.213 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.942 5.783 16.641 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.098 4.121 17.175 1.00 0.00 H new ATOM 485 N PHE A 36 -0.932 6.302 18.382 1.00 0.00 N ATOM 486 CA PHE A 36 -0.264 6.807 19.580 1.00 0.00 C ATOM 487 C PHE A 36 0.565 5.752 20.279 1.00 0.00 C ATOM 488 O PHE A 36 0.153 4.626 20.569 1.00 0.00 O ATOM 489 CB PHE A 36 -1.349 7.361 20.562 1.00 0.00 C ATOM 490 CG PHE A 36 -0.992 7.440 22.051 1.00 0.00 C ATOM 491 CD1 PHE A 36 -0.151 8.465 22.506 1.00 0.00 C ATOM 492 CD2 PHE A 36 -1.543 6.547 22.974 1.00 0.00 C ATOM 493 CE1 PHE A 36 0.101 8.618 23.865 1.00 0.00 C ATOM 494 CE2 PHE A 36 -1.284 6.697 24.335 1.00 0.00 C ATOM 495 CZ PHE A 36 -0.472 7.738 24.781 1.00 0.00 C ATOM 0 H PHE A 36 -0.655 6.786 17.528 1.00 0.00 H new ATOM 0 HA PHE A 36 0.424 7.594 19.272 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.622 8.363 20.229 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -2.239 6.739 20.463 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.304 9.140 21.797 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.171 5.738 22.631 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.740 9.418 24.210 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.713 6.006 25.045 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.287 7.863 25.838 1.00 0.00 H new ATOM 505 N TRP A 37 1.805 6.118 20.594 1.00 0.00 N ATOM 506 CA TRP A 37 2.770 5.188 21.172 1.00 0.00 C ATOM 507 C TRP A 37 2.896 3.944 20.325 1.00 0.00 C ATOM 508 O TRP A 37 2.453 2.713 20.763 1.00 0.00 O ATOM 509 CB TRP A 37 2.313 4.803 22.606 1.00 0.00 C ATOM 510 CG TRP A 37 2.664 5.828 23.689 1.00 0.00 C ATOM 511 CD1 TRP A 37 3.683 6.799 23.604 1.00 0.00 C ATOM 512 CD2 TRP A 37 2.071 6.009 24.920 1.00 0.00 C ATOM 513 NE1 TRP A 37 3.740 7.595 24.764 1.00 0.00 N ATOM 514 CE2 TRP A 37 2.730 7.085 25.566 1.00 0.00 C ATOM 515 CE3 TRP A 37 1.007 5.325 25.562 1.00 0.00 C ATOM 516 CZ2 TRP A 37 2.310 7.503 26.847 1.00 0.00 C ATOM 517 CZ3 TRP A 37 0.603 5.763 26.824 1.00 0.00 C ATOM 518 CH2 TRP A 37 1.261 6.820 27.468 1.00 0.00 C ATOM 519 OXT TRP A 37 3.418 4.094 19.221 1.00 0.00 O ATOM 0 H TRP A 37 2.167 7.062 20.457 1.00 0.00 H new ATOM 0 HA TRP A 37 3.745 5.674 21.210 1.00 0.00 H new ATOM 0 HB2 TRP A 37 1.233 4.656 22.601 1.00 0.00 H new ATOM 0 HB3 TRP A 37 2.763 3.846 22.871 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.339 6.917 22.754 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.376 8.366 24.967 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.521 4.486 25.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.791 8.336 27.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.230 5.280 27.312 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.952 7.111 28.461 1.00 0.00 H new TER 531 TRP A 37