USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 260 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+ -169:sc= 0 (180deg=-0.148) 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= -1.86 K(o=-1.9,f=-3.6!) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 91:sc= 0.0186 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 17 ASN : amide:sc= -1.9 K(o=-1.9,f=-4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0524 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 34 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.434 -3.903 7.435 1.00 62.02 N ATOM 2 CA LYS A 1 0.512 -2.861 6.998 1.00 64.21 C ATOM 3 C LYS A 1 1.232 -1.821 6.145 1.00 13.12 C ATOM 4 O LYS A 1 2.117 -1.113 6.627 1.00 35.33 O ATOM 5 CB LYS A 1 -0.136 -2.185 8.208 1.00 44.40 C ATOM 6 CG LYS A 1 -0.983 -3.124 9.049 1.00 64.01 C ATOM 7 CD LYS A 1 -2.111 -3.736 8.236 1.00 62.22 C ATOM 8 CE LYS A 1 -3.278 -4.145 9.121 1.00 1.14 C ATOM 9 NZ LYS A 1 -4.147 -2.985 9.464 1.00 21.11 N ATOM 0 H1 LYS A 1 0.896 -4.690 7.851 1.00 62.02 H new ATOM 0 H2 LYS A 1 1.979 -4.249 6.619 1.00 62.02 H new ATOM 0 H3 LYS A 1 2.085 -3.514 8.147 1.00 62.02 H new ATOM 0 HA LYS A 1 -0.264 -3.328 6.392 1.00 64.21 H new ATOM 0 HB2 LYS A 1 0.645 -1.755 8.835 1.00 44.40 H new ATOM 0 HB3 LYS A 1 -0.758 -1.360 7.862 1.00 44.40 H new ATOM 0 HG2 LYS A 1 -0.355 -3.917 9.456 1.00 64.01 H new ATOM 0 HG3 LYS A 1 -1.398 -2.580 9.897 1.00 64.01 H new ATOM 0 HD2 LYS A 1 -2.453 -3.019 7.489 1.00 62.22 H new ATOM 0 HD3 LYS A 1 -1.740 -4.607 7.696 1.00 62.22 H new ATOM 0 HE2 LYS A 1 -3.871 -4.905 8.612 1.00 1.14 H new ATOM 0 HE3 LYS A 1 -2.898 -4.598 10.037 1.00 1.14 H new ATOM 0 HZ1 LYS A 1 -4.931 -3.305 10.068 1.00 21.11 H new ATOM 0 HZ2 LYS A 1 -3.588 -2.270 9.972 1.00 21.11 H new ATOM 0 HZ3 LYS A 1 -4.530 -2.568 8.592 1.00 21.11 H new ATOM 23 N TYR A 2 0.846 -1.732 4.877 1.00 35.54 N ATOM 24 CA TYR A 2 1.454 -0.779 3.958 1.00 45.14 C ATOM 25 C TYR A 2 2.975 -0.905 3.970 1.00 72.23 C ATOM 26 O TYR A 2 3.692 0.073 3.760 1.00 42.31 O ATOM 27 CB TYR A 2 1.047 0.649 4.326 1.00 22.43 C ATOM 28 CG TYR A 2 -0.405 0.958 4.038 1.00 24.41 C ATOM 29 CD1 TYR A 2 -0.841 1.193 2.740 1.00 10.03 C ATOM 30 CD2 TYR A 2 -1.340 1.013 5.064 1.00 11.21 C ATOM 31 CE1 TYR A 2 -2.166 1.477 2.473 1.00 73.52 C ATOM 32 CE2 TYR A 2 -2.668 1.294 4.806 1.00 42.54 C ATOM 33 CZ TYR A 2 -3.076 1.526 3.509 1.00 62.14 C ATOM 34 OH TYR A 2 -4.397 1.806 3.246 1.00 51.50 O ATOM 0 H TYR A 2 0.114 -2.309 4.463 1.00 35.54 H new ATOM 0 HA TYR A 2 1.096 -1.004 2.953 1.00 45.14 H new ATOM 0 HB2 TYR A 2 1.241 0.811 5.386 1.00 22.43 H new ATOM 0 HB3 TYR A 2 1.675 1.350 3.776 1.00 22.43 H new ATOM 0 HD1 TYR A 2 -0.132 1.153 1.926 1.00 10.03 H new ATOM 0 HD2 TYR A 2 -1.023 0.833 6.081 1.00 11.21 H new ATOM 0 HE1 TYR A 2 -2.488 1.660 1.459 1.00 73.52 H new ATOM 0 HE2 TYR A 2 -3.382 1.332 5.615 1.00 42.54 H new ATOM 0 HH TYR A 2 -4.905 1.802 4.084 1.00 51.50 H new ATOM 44 N TYR A 3 3.459 -2.117 4.216 1.00 21.32 N ATOM 45 CA TYR A 3 4.894 -2.373 4.258 1.00 71.23 C ATOM 46 C TYR A 3 5.450 -2.585 2.853 1.00 24.01 C ATOM 47 O TYR A 3 5.884 -3.682 2.504 1.00 51.04 O ATOM 48 CB TYR A 3 5.190 -3.597 5.126 1.00 71.44 C ATOM 49 CG TYR A 3 6.666 -3.874 5.299 1.00 23.01 C ATOM 50 CD1 TYR A 3 7.512 -2.919 5.849 1.00 23.24 C ATOM 51 CD2 TYR A 3 7.215 -5.091 4.913 1.00 11.04 C ATOM 52 CE1 TYR A 3 8.862 -3.168 6.009 1.00 52.50 C ATOM 53 CE2 TYR A 3 8.563 -5.349 5.071 1.00 41.45 C ATOM 54 CZ TYR A 3 9.382 -4.384 5.618 1.00 4.43 C ATOM 55 OH TYR A 3 10.726 -4.635 5.777 1.00 71.42 O ATOM 0 H TYR A 3 2.879 -2.938 4.389 1.00 21.32 H new ATOM 0 HA TYR A 3 5.381 -1.501 4.694 1.00 71.23 H new ATOM 0 HB2 TYR A 3 4.738 -3.454 6.108 1.00 71.44 H new ATOM 0 HB3 TYR A 3 4.715 -4.471 4.681 1.00 71.44 H new ATOM 0 HD1 TYR A 3 7.108 -1.966 6.157 1.00 23.24 H new ATOM 0 HD2 TYR A 3 6.577 -5.848 4.482 1.00 11.04 H new ATOM 0 HE1 TYR A 3 9.506 -2.415 6.438 1.00 52.50 H new ATOM 0 HE2 TYR A 3 8.973 -6.301 4.768 1.00 41.45 H new ATOM 0 HH TYR A 3 10.931 -5.537 5.453 1.00 71.42 H new ATOM 65 N GLY A 4 5.435 -1.524 2.051 1.00 30.42 N ATOM 66 CA GLY A 4 5.941 -1.613 0.694 1.00 73.42 C ATOM 67 C GLY A 4 7.419 -1.946 0.646 1.00 11.44 C ATOM 68 O GLY A 4 8.260 -1.115 0.987 1.00 53.43 O ATOM 0 H GLY A 4 5.081 -0.605 2.317 1.00 30.42 H new ATOM 0 HA2 GLY A 4 5.382 -2.375 0.151 1.00 73.42 H new ATOM 0 HA3 GLY A 4 5.768 -0.666 0.183 1.00 73.42 H new ATOM 72 N ASN A 5 7.736 -3.165 0.225 1.00 64.35 N ATOM 73 CA ASN A 5 9.124 -3.606 0.136 1.00 33.42 C ATOM 74 C ASN A 5 9.853 -2.886 -0.994 1.00 74.11 C ATOM 75 O ASN A 5 11.003 -2.477 -0.843 1.00 50.25 O ATOM 76 CB ASN A 5 9.187 -5.119 -0.084 1.00 33.21 C ATOM 77 CG ASN A 5 8.569 -5.538 -1.404 1.00 50.42 C ATOM 78 OD1 ASN A 5 9.238 -5.554 -2.438 1.00 12.04 O ATOM 79 ND2 ASN A 5 7.286 -5.878 -1.375 1.00 72.22 N ATOM 0 H ASN A 5 7.052 -3.866 -0.060 1.00 64.35 H new ATOM 0 HA ASN A 5 9.618 -3.361 1.076 1.00 33.42 H new ATOM 0 HB2 ASN A 5 10.227 -5.445 -0.053 1.00 33.21 H new ATOM 0 HB3 ASN A 5 8.670 -5.624 0.732 1.00 33.21 H new ATOM 0 HD21 ASN A 5 6.816 -6.167 -2.233 1.00 72.22 H new ATOM 0 HD22 ASN A 5 6.771 -5.850 -0.495 1.00 72.22 H new ATOM 86 N GLY A 6 9.173 -2.734 -2.127 1.00 65.41 N ATOM 87 CA GLY A 6 9.772 -2.063 -3.266 1.00 75.13 C ATOM 88 C GLY A 6 11.061 -2.721 -3.716 1.00 20.13 C ATOM 89 O GLY A 6 12.152 -2.273 -3.362 1.00 14.23 O ATOM 0 H GLY A 6 8.219 -3.063 -2.276 1.00 65.41 H new ATOM 0 HA2 GLY A 6 9.063 -2.057 -4.094 1.00 75.13 H new ATOM 0 HA3 GLY A 6 9.970 -1.023 -3.008 1.00 75.13 H new ATOM 93 N VAL A 7 10.938 -3.789 -4.497 1.00 35.40 N ATOM 94 CA VAL A 7 12.102 -4.511 -4.995 1.00 24.20 C ATOM 95 C VAL A 7 12.901 -3.657 -5.973 1.00 70.34 C ATOM 96 O VAL A 7 14.132 -3.662 -5.957 1.00 24.22 O ATOM 97 CB VAL A 7 11.694 -5.824 -5.690 1.00 44.54 C ATOM 98 CG1 VAL A 7 11.086 -6.792 -4.688 1.00 73.30 C ATOM 99 CG2 VAL A 7 10.726 -5.544 -6.830 1.00 11.45 C ATOM 0 H VAL A 7 10.043 -4.174 -4.799 1.00 35.40 H new ATOM 0 HA VAL A 7 12.723 -4.745 -4.130 1.00 24.20 H new ATOM 0 HB VAL A 7 12.588 -6.287 -6.108 1.00 44.54 H new ATOM 0 HG11 VAL A 7 10.804 -7.713 -5.197 1.00 73.30 H new ATOM 0 HG12 VAL A 7 11.816 -7.016 -3.910 1.00 73.30 H new ATOM 0 HG13 VAL A 7 10.202 -6.341 -4.237 1.00 73.30 H new ATOM 0 HG21 VAL A 7 10.448 -6.482 -7.310 1.00 11.45 H new ATOM 0 HG22 VAL A 7 9.832 -5.059 -6.438 1.00 11.45 H new ATOM 0 HG23 VAL A 7 11.203 -4.890 -7.560 1.00 11.45 H new ATOM 109 N HIS A 8 12.192 -2.924 -6.826 1.00 10.24 N ATOM 110 CA HIS A 8 12.835 -2.063 -7.812 1.00 11.32 C ATOM 111 C HIS A 8 13.450 -0.837 -7.144 1.00 4.22 C ATOM 112 O HIS A 8 14.472 -0.318 -7.596 1.00 1.13 O ATOM 113 CB HIS A 8 11.826 -1.626 -8.874 1.00 74.21 C ATOM 114 CG HIS A 8 11.126 -2.770 -9.542 1.00 25.11 C ATOM 115 ND1 HIS A 8 11.767 -3.658 -10.380 1.00 43.23 N ATOM 116 CD2 HIS A 8 9.834 -3.170 -9.490 1.00 24.13 C ATOM 117 CE1 HIS A 8 10.899 -4.553 -10.816 1.00 63.23 C ATOM 118 NE2 HIS A 8 9.719 -4.280 -10.290 1.00 50.12 N ATOM 0 H HIS A 8 11.172 -2.909 -6.854 1.00 10.24 H new ATOM 0 HA HIS A 8 13.632 -2.633 -8.291 1.00 11.32 H new ATOM 0 HB2 HIS A 8 11.083 -0.976 -8.412 1.00 74.21 H new ATOM 0 HB3 HIS A 8 12.341 -1.034 -9.631 1.00 74.21 H new ATOM 0 HD2 HIS A 8 9.041 -2.703 -8.925 1.00 24.13 H new ATOM 0 HE1 HIS A 8 11.117 -5.369 -11.488 1.00 63.23 H new ATOM 0 HE2 HIS A 8 8.861 -4.808 -10.452 1.00 50.12 H new ATOM 126 N LEU A 9 12.822 -0.378 -6.067 1.00 24.32 N ATOM 127 CA LEU A 9 13.308 0.788 -5.336 1.00 72.44 C ATOM 128 C LEU A 9 14.695 0.528 -4.756 1.00 55.25 C ATOM 129 O LEU A 9 15.448 1.462 -4.479 1.00 24.42 O ATOM 130 CB LEU A 9 12.334 1.153 -4.215 1.00 53.31 C ATOM 131 CG LEU A 9 12.895 2.037 -3.100 1.00 71.42 C ATOM 132 CD1 LEU A 9 11.816 2.961 -2.558 1.00 1.05 C ATOM 133 CD2 LEU A 9 13.478 1.181 -1.985 1.00 12.44 C ATOM 0 H LEU A 9 11.975 -0.795 -5.680 1.00 24.32 H new ATOM 0 HA LEU A 9 13.377 1.622 -6.035 1.00 72.44 H new ATOM 0 HB2 LEU A 9 11.476 1.660 -4.657 1.00 53.31 H new ATOM 0 HB3 LEU A 9 11.963 0.230 -3.768 1.00 53.31 H new ATOM 0 HG LEU A 9 13.694 2.651 -3.515 1.00 71.42 H new ATOM 0 HD11 LEU A 9 12.233 3.582 -1.766 1.00 1.05 H new ATOM 0 HD12 LEU A 9 11.445 3.598 -3.361 1.00 1.05 H new ATOM 0 HD13 LEU A 9 10.995 2.366 -2.158 1.00 1.05 H new ATOM 0 HD21 LEU A 9 13.873 1.826 -1.200 1.00 12.44 H new ATOM 0 HD22 LEU A 9 12.698 0.542 -1.572 1.00 12.44 H new ATOM 0 HD23 LEU A 9 14.281 0.562 -2.384 1.00 12.44 H new ATOM 145 N THR A 10 15.027 -0.747 -4.577 1.00 54.44 N ATOM 146 CA THR A 10 16.323 -1.129 -4.032 1.00 33.41 C ATOM 147 C THR A 10 17.447 -0.815 -5.012 1.00 54.35 C ATOM 148 O THR A 10 18.334 -0.013 -4.720 1.00 12.21 O ATOM 149 CB THR A 10 16.365 -2.629 -3.684 1.00 61.41 C ATOM 150 OG1 THR A 10 15.154 -3.014 -3.024 1.00 53.33 O ATOM 151 CG2 THR A 10 17.556 -2.945 -2.792 1.00 44.41 C ATOM 0 H THR A 10 14.416 -1.532 -4.802 1.00 54.44 H new ATOM 0 HA THR A 10 16.467 -0.547 -3.121 1.00 33.41 H new ATOM 0 HB THR A 10 16.467 -3.191 -4.612 1.00 61.41 H new ATOM 0 HG1 THR A 10 14.500 -3.315 -3.689 1.00 53.33 H new ATOM 0 HG21 THR A 10 17.564 -4.010 -2.560 1.00 44.41 H new ATOM 0 HG22 THR A 10 18.478 -2.679 -3.309 1.00 44.41 H new ATOM 0 HG23 THR A 10 17.480 -2.373 -1.867 1.00 44.41 H new ATOM 159 N LYS A 11 17.403 -1.451 -6.178 1.00 45.44 N ATOM 160 CA LYS A 11 18.417 -1.238 -7.205 1.00 1.54 C ATOM 161 C LYS A 11 18.301 0.161 -7.802 1.00 53.03 C ATOM 162 O LYS A 11 19.288 0.732 -8.266 1.00 55.13 O ATOM 163 CB LYS A 11 18.283 -2.288 -8.309 1.00 21.41 C ATOM 164 CG LYS A 11 18.893 -3.632 -7.947 1.00 55.14 C ATOM 165 CD LYS A 11 18.559 -4.692 -8.983 1.00 72.41 C ATOM 166 CE LYS A 11 19.522 -4.646 -10.159 1.00 43.31 C ATOM 167 NZ LYS A 11 19.251 -5.731 -11.142 1.00 21.22 N ATOM 0 H LYS A 11 16.676 -2.118 -6.436 1.00 45.44 H new ATOM 0 HA LYS A 11 19.397 -1.335 -6.738 1.00 1.54 H new ATOM 0 HB2 LYS A 11 17.227 -2.428 -8.540 1.00 21.41 H new ATOM 0 HB3 LYS A 11 18.760 -1.914 -9.215 1.00 21.41 H new ATOM 0 HG2 LYS A 11 19.975 -3.531 -7.864 1.00 55.14 H new ATOM 0 HG3 LYS A 11 18.526 -3.948 -6.970 1.00 55.14 H new ATOM 0 HD2 LYS A 11 18.595 -5.678 -8.520 1.00 72.41 H new ATOM 0 HD3 LYS A 11 17.540 -4.545 -9.340 1.00 72.41 H new ATOM 0 HE2 LYS A 11 19.443 -3.679 -10.655 1.00 43.31 H new ATOM 0 HE3 LYS A 11 20.545 -4.734 -9.794 1.00 43.31 H new ATOM 0 HZ1 LYS A 11 19.929 -5.665 -11.928 1.00 21.22 H new ATOM 0 HZ2 LYS A 11 19.351 -6.655 -10.676 1.00 21.22 H new ATOM 0 HZ3 LYS A 11 18.283 -5.632 -11.510 1.00 21.22 H new ATOM 181 N SER A 12 17.089 0.708 -7.786 1.00 62.43 N ATOM 182 CA SER A 12 16.844 2.039 -8.329 1.00 31.41 C ATOM 183 C SER A 12 17.604 3.097 -7.536 1.00 12.34 C ATOM 184 O SER A 12 17.915 4.171 -8.050 1.00 73.42 O ATOM 185 CB SER A 12 15.346 2.351 -8.313 1.00 63.24 C ATOM 186 OG SER A 12 15.098 3.680 -8.737 1.00 71.13 O ATOM 0 H SER A 12 16.262 0.250 -7.403 1.00 62.43 H new ATOM 0 HA SER A 12 17.201 2.056 -9.359 1.00 31.41 H new ATOM 0 HB2 SER A 12 14.819 1.654 -8.964 1.00 63.24 H new ATOM 0 HB3 SER A 12 14.952 2.207 -7.307 1.00 63.24 H new ATOM 0 HG SER A 12 14.134 3.854 -8.720 1.00 71.13 H new ATOM 192 N GLY A 13 17.900 2.786 -6.277 1.00 70.23 N ATOM 193 CA GLY A 13 18.621 3.719 -5.432 1.00 13.52 C ATOM 194 C GLY A 13 18.230 3.600 -3.972 1.00 41.41 C ATOM 195 O GLY A 13 17.757 4.564 -3.367 1.00 64.15 O ATOM 0 H GLY A 13 17.653 1.904 -5.828 1.00 70.23 H new ATOM 0 HA2 GLY A 13 19.692 3.544 -5.534 1.00 13.52 H new ATOM 0 HA3 GLY A 13 18.431 4.736 -5.774 1.00 13.52 H new ATOM 199 N LEU A 14 18.426 2.416 -3.404 1.00 33.32 N ATOM 200 CA LEU A 14 18.089 2.173 -2.005 1.00 51.03 C ATOM 201 C LEU A 14 18.789 3.177 -1.095 1.00 33.24 C ATOM 202 O LEU A 14 18.315 3.469 0.003 1.00 0.43 O ATOM 203 CB LEU A 14 18.477 0.748 -1.607 1.00 3.25 C ATOM 204 CG LEU A 14 19.953 0.523 -1.274 1.00 33.11 C ATOM 205 CD1 LEU A 14 20.159 -0.857 -0.669 1.00 12.14 C ATOM 206 CD2 LEU A 14 20.812 0.695 -2.518 1.00 2.42 C ATOM 0 H LEU A 14 18.817 1.609 -3.890 1.00 33.32 H new ATOM 0 HA LEU A 14 17.012 2.295 -1.889 1.00 51.03 H new ATOM 0 HB2 LEU A 14 17.882 0.459 -0.741 1.00 3.25 H new ATOM 0 HB3 LEU A 14 18.202 0.077 -2.421 1.00 3.25 H new ATOM 0 HG LEU A 14 20.258 1.269 -0.540 1.00 33.11 H new ATOM 0 HD11 LEU A 14 21.215 -0.999 -0.439 1.00 12.14 H new ATOM 0 HD12 LEU A 14 19.573 -0.944 0.246 1.00 12.14 H new ATOM 0 HD13 LEU A 14 19.837 -1.618 -1.380 1.00 12.14 H new ATOM 0 HD21 LEU A 14 21.859 0.531 -2.263 1.00 2.42 H new ATOM 0 HD22 LEU A 14 20.506 -0.028 -3.274 1.00 2.42 H new ATOM 0 HD23 LEU A 14 20.688 1.705 -2.909 1.00 2.42 H new ATOM 218 N SER A 15 19.918 3.703 -1.559 1.00 74.31 N ATOM 219 CA SER A 15 20.684 4.673 -0.786 1.00 12.01 C ATOM 220 C SER A 15 19.962 6.016 -0.731 1.00 34.21 C ATOM 221 O SER A 15 19.692 6.545 0.347 1.00 12.14 O ATOM 222 CB SER A 15 22.077 4.855 -1.392 1.00 74.43 C ATOM 223 OG SER A 15 22.821 3.650 -1.331 1.00 14.14 O ATOM 0 H SER A 15 20.322 3.473 -2.467 1.00 74.31 H new ATOM 0 HA SER A 15 20.785 4.292 0.230 1.00 12.01 H new ATOM 0 HB2 SER A 15 21.987 5.178 -2.429 1.00 74.43 H new ATOM 0 HB3 SER A 15 22.609 5.642 -0.858 1.00 74.43 H new ATOM 0 HG SER A 15 23.707 3.792 -1.726 1.00 14.14 H new ATOM 229 N VAL A 16 19.651 6.562 -1.902 1.00 42.13 N ATOM 230 CA VAL A 16 18.959 7.843 -1.989 1.00 64.54 C ATOM 231 C VAL A 16 17.518 7.722 -1.508 1.00 52.22 C ATOM 232 O VAL A 16 16.916 8.701 -1.067 1.00 63.52 O ATOM 233 CB VAL A 16 18.964 8.386 -3.431 1.00 2.25 C ATOM 234 CG1 VAL A 16 18.121 7.503 -4.337 1.00 50.15 C ATOM 235 CG2 VAL A 16 18.466 9.823 -3.459 1.00 3.40 C ATOM 0 H VAL A 16 19.867 6.137 -2.804 1.00 42.13 H new ATOM 0 HA VAL A 16 19.497 8.539 -1.345 1.00 64.54 H new ATOM 0 HB VAL A 16 19.988 8.373 -3.803 1.00 2.25 H new ATOM 0 HG11 VAL A 16 18.137 7.902 -5.351 1.00 50.15 H new ATOM 0 HG12 VAL A 16 18.527 6.491 -4.339 1.00 50.15 H new ATOM 0 HG13 VAL A 16 17.094 7.481 -3.971 1.00 50.15 H new ATOM 0 HG21 VAL A 16 18.476 10.192 -4.485 1.00 3.40 H new ATOM 0 HG22 VAL A 16 17.449 9.863 -3.069 1.00 3.40 H new ATOM 0 HG23 VAL A 16 19.116 10.445 -2.844 1.00 3.40 H new ATOM 245 N ASN A 17 16.969 6.515 -1.596 1.00 23.31 N ATOM 246 CA ASN A 17 15.597 6.266 -1.169 1.00 61.32 C ATOM 247 C ASN A 17 15.477 6.344 0.350 1.00 41.33 C ATOM 248 O ASN A 17 14.478 6.832 0.879 1.00 45.30 O ATOM 249 CB ASN A 17 15.130 4.893 -1.659 1.00 11.54 C ATOM 250 CG ASN A 17 14.635 4.928 -3.092 1.00 3.43 C ATOM 251 OD1 ASN A 17 15.230 4.319 -3.980 1.00 64.25 O ATOM 252 ND2 ASN A 17 13.541 5.645 -3.323 1.00 21.44 N ATOM 0 H ASN A 17 17.453 5.694 -1.959 1.00 23.31 H new ATOM 0 HA ASN A 17 14.961 7.036 -1.606 1.00 61.32 H new ATOM 0 HB2 ASN A 17 15.953 4.183 -1.579 1.00 11.54 H new ATOM 0 HB3 ASN A 17 14.332 4.531 -1.011 1.00 11.54 H new ATOM 0 HD21 ASN A 17 13.162 5.707 -4.268 1.00 21.44 H new ATOM 0 HD22 ASN A 17 13.080 6.134 -2.556 1.00 21.44 H new ATOM 259 N TRP A 18 16.501 5.862 1.044 1.00 30.41 N ATOM 260 CA TRP A 18 16.511 5.878 2.503 1.00 74.35 C ATOM 261 C TRP A 18 16.480 7.307 3.031 1.00 13.43 C ATOM 262 O TRP A 18 15.650 7.650 3.873 1.00 42.33 O ATOM 263 CB TRP A 18 17.748 5.151 3.033 1.00 53.21 C ATOM 264 CG TRP A 18 17.578 3.664 3.104 1.00 62.21 C ATOM 265 CD1 TRP A 18 16.459 2.984 3.491 1.00 54.01 C ATOM 266 CD2 TRP A 18 18.560 2.673 2.781 1.00 71.01 C ATOM 267 NE1 TRP A 18 16.685 1.630 3.428 1.00 44.21 N ATOM 268 CE2 TRP A 18 17.966 1.413 2.994 1.00 5.43 C ATOM 269 CE3 TRP A 18 19.882 2.727 2.330 1.00 15.11 C ATOM 270 CZ2 TRP A 18 18.651 0.221 2.773 1.00 0.32 C ATOM 271 CZ3 TRP A 18 20.560 1.543 2.111 1.00 13.04 C ATOM 272 CH2 TRP A 18 19.944 0.304 2.332 1.00 32.12 C ATOM 0 H TRP A 18 17.335 5.455 0.621 1.00 30.41 H new ATOM 0 HA TRP A 18 15.617 5.362 2.854 1.00 74.35 H new ATOM 0 HB2 TRP A 18 18.599 5.382 2.392 1.00 53.21 H new ATOM 0 HB3 TRP A 18 17.985 5.530 4.027 1.00 53.21 H new ATOM 0 HD1 TRP A 18 15.532 3.443 3.801 1.00 54.01 H new ATOM 0 HE1 TRP A 18 16.009 0.904 3.666 1.00 44.21 H new ATOM 0 HE3 TRP A 18 20.365 3.677 2.156 1.00 15.11 H new ATOM 0 HZ2 TRP A 18 18.179 -0.735 2.944 1.00 0.32 H new ATOM 0 HZ3 TRP A 18 21.582 1.573 1.764 1.00 13.04 H new ATOM 0 HH2 TRP A 18 20.501 -0.604 2.151 1.00 32.12 H new ATOM 283 N GLY A 19 17.390 8.139 2.532 1.00 34.40 N ATOM 284 CA GLY A 19 17.448 9.522 2.967 1.00 43.05 C ATOM 285 C GLY A 19 16.183 10.288 2.636 1.00 73.21 C ATOM 286 O GLY A 19 15.735 11.126 3.418 1.00 43.03 O ATOM 0 H GLY A 19 18.088 7.879 1.835 1.00 34.40 H new ATOM 0 HA2 GLY A 19 17.617 9.554 4.043 1.00 43.05 H new ATOM 0 HA3 GLY A 19 18.300 10.012 2.496 1.00 43.05 H new ATOM 290 N GLU A 20 15.605 10.000 1.473 1.00 5.43 N ATOM 291 CA GLU A 20 14.385 10.671 1.041 1.00 60.13 C ATOM 292 C GLU A 20 13.203 10.267 1.917 1.00 54.22 C ATOM 293 O GLU A 20 12.362 11.096 2.264 1.00 51.34 O ATOM 294 CB GLU A 20 14.086 10.340 -0.423 1.00 30.41 C ATOM 295 CG GLU A 20 14.763 11.276 -1.410 1.00 12.25 C ATOM 296 CD GLU A 20 14.727 10.750 -2.831 1.00 42.54 C ATOM 297 OE1 GLU A 20 13.743 10.068 -3.187 1.00 0.45 O ATOM 298 OE2 GLU A 20 15.683 11.020 -3.589 1.00 13.55 O ATOM 0 H GLU A 20 15.962 9.308 0.815 1.00 5.43 H new ATOM 0 HA GLU A 20 14.537 11.746 1.139 1.00 60.13 H new ATOM 0 HB2 GLU A 20 14.404 9.318 -0.628 1.00 30.41 H new ATOM 0 HB3 GLU A 20 13.008 10.376 -0.582 1.00 30.41 H new ATOM 0 HG2 GLU A 20 14.275 12.250 -1.375 1.00 12.25 H new ATOM 0 HG3 GLU A 20 15.800 11.428 -1.109 1.00 12.25 H new ATOM 305 N ALA A 21 13.146 8.987 2.270 1.00 15.44 N ATOM 306 CA ALA A 21 12.068 8.473 3.107 1.00 41.24 C ATOM 307 C ALA A 21 12.146 9.048 4.517 1.00 52.00 C ATOM 308 O ALA A 21 11.125 9.233 5.180 1.00 51.02 O ATOM 309 CB ALA A 21 12.114 6.953 3.151 1.00 51.11 C ATOM 0 H ALA A 21 13.833 8.287 1.990 1.00 15.44 H new ATOM 0 HA ALA A 21 11.120 8.784 2.668 1.00 41.24 H new ATOM 0 HB1 ALA A 21 11.304 6.583 3.779 1.00 51.11 H new ATOM 0 HB2 ALA A 21 12.001 6.556 2.142 1.00 51.11 H new ATOM 0 HB3 ALA A 21 13.070 6.630 3.563 1.00 51.11 H new ATOM 315 N PHE A 22 13.363 9.328 4.971 1.00 40.15 N ATOM 316 CA PHE A 22 13.574 9.880 6.304 1.00 51.44 C ATOM 317 C PHE A 22 13.025 11.301 6.397 1.00 42.24 C ATOM 318 O PHE A 22 12.296 11.637 7.330 1.00 61.21 O ATOM 319 CB PHE A 22 15.064 9.873 6.652 1.00 13.10 C ATOM 320 CG PHE A 22 15.334 9.832 8.129 1.00 73.20 C ATOM 321 CD1 PHE A 22 14.964 10.890 8.944 1.00 30.40 C ATOM 322 CD2 PHE A 22 15.957 8.735 8.702 1.00 13.14 C ATOM 323 CE1 PHE A 22 15.212 10.854 10.303 1.00 0.32 C ATOM 324 CE2 PHE A 22 16.207 8.694 10.061 1.00 30.01 C ATOM 325 CZ PHE A 22 15.833 9.755 10.863 1.00 61.34 C ATOM 0 H PHE A 22 14.218 9.182 4.435 1.00 40.15 H new ATOM 0 HA PHE A 22 13.038 9.255 7.018 1.00 51.44 H new ATOM 0 HB2 PHE A 22 15.535 9.011 6.180 1.00 13.10 H new ATOM 0 HB3 PHE A 22 15.532 10.762 6.230 1.00 13.10 H new ATOM 0 HD1 PHE A 22 14.477 11.752 8.512 1.00 30.40 H new ATOM 0 HD2 PHE A 22 16.251 7.902 8.080 1.00 13.14 H new ATOM 0 HE1 PHE A 22 14.920 11.686 10.927 1.00 0.32 H new ATOM 0 HE2 PHE A 22 16.694 7.834 10.495 1.00 30.01 H new ATOM 0 HZ PHE A 22 16.026 9.725 11.925 1.00 61.34 H new ATOM 335 N SER A 23 13.382 12.132 5.422 1.00 21.12 N ATOM 336 CA SER A 23 12.930 13.518 5.395 1.00 31.04 C ATOM 337 C SER A 23 11.409 13.595 5.493 1.00 3.31 C ATOM 338 O SER A 23 10.864 14.449 6.192 1.00 71.02 O ATOM 339 CB SER A 23 13.406 14.207 4.115 1.00 13.22 C ATOM 340 OG SER A 23 14.680 13.728 3.722 1.00 40.44 O ATOM 0 H SER A 23 13.983 11.869 4.641 1.00 21.12 H new ATOM 0 HA SER A 23 13.359 14.031 6.256 1.00 31.04 H new ATOM 0 HB2 SER A 23 12.686 14.033 3.315 1.00 13.22 H new ATOM 0 HB3 SER A 23 13.452 15.284 4.274 1.00 13.22 H new ATOM 0 HG SER A 23 14.961 14.183 2.901 1.00 40.44 H new ATOM 346 N ALA A 24 10.731 12.697 4.787 1.00 71.30 N ATOM 347 CA ALA A 24 9.274 12.661 4.795 1.00 73.22 C ATOM 348 C ALA A 24 8.738 12.444 6.206 1.00 55.41 C ATOM 349 O ALA A 24 7.716 13.014 6.586 1.00 34.02 O ATOM 350 CB ALA A 24 8.768 11.570 3.863 1.00 73.13 C ATOM 0 H ALA A 24 11.167 11.984 4.202 1.00 71.30 H new ATOM 0 HA ALA A 24 8.909 13.625 4.440 1.00 73.22 H new ATOM 0 HB1 ALA A 24 7.678 11.554 3.879 1.00 73.13 H new ATOM 0 HB2 ALA A 24 9.113 11.769 2.848 1.00 73.13 H new ATOM 0 HB3 ALA A 24 9.149 10.604 4.193 1.00 73.13 H new ATOM 356 N GLY A 25 9.434 11.616 6.978 1.00 2.35 N ATOM 357 CA GLY A 25 9.012 11.339 8.339 1.00 73.22 C ATOM 358 C GLY A 25 9.022 12.577 9.213 1.00 1.01 C ATOM 359 O GLY A 25 8.144 12.758 10.056 1.00 33.14 O ATOM 0 H GLY A 25 10.283 11.132 6.686 1.00 2.35 H new ATOM 0 HA2 GLY A 25 8.008 10.916 8.326 1.00 73.22 H new ATOM 0 HA3 GLY A 25 9.669 10.586 8.774 1.00 73.22 H new ATOM 363 N VAL A 26 10.020 13.432 9.014 1.00 41.14 N ATOM 364 CA VAL A 26 10.142 14.660 9.791 1.00 60.31 C ATOM 365 C VAL A 26 8.951 15.581 9.553 1.00 1.20 C ATOM 366 O VAL A 26 8.478 16.252 10.471 1.00 32.43 O ATOM 367 CB VAL A 26 11.439 15.416 9.446 1.00 30.34 C ATOM 368 CG1 VAL A 26 11.565 16.674 10.292 1.00 34.31 C ATOM 369 CG2 VAL A 26 12.648 14.512 9.637 1.00 42.54 C ATOM 0 H VAL A 26 10.756 13.297 8.321 1.00 41.14 H new ATOM 0 HA VAL A 26 10.168 14.369 10.841 1.00 60.31 H new ATOM 0 HB VAL A 26 11.398 15.714 8.398 1.00 30.34 H new ATOM 0 HG11 VAL A 26 12.487 17.195 10.034 1.00 34.31 H new ATOM 0 HG12 VAL A 26 10.714 17.327 10.101 1.00 34.31 H new ATOM 0 HG13 VAL A 26 11.585 16.402 11.347 1.00 34.31 H new ATOM 0 HG21 VAL A 26 13.556 15.062 9.389 1.00 42.54 H new ATOM 0 HG22 VAL A 26 12.695 14.182 10.675 1.00 42.54 H new ATOM 0 HG23 VAL A 26 12.560 13.644 8.984 1.00 42.54 H new ATOM 379 N HIS A 27 8.470 15.610 8.314 1.00 31.32 N ATOM 380 CA HIS A 27 7.332 16.449 7.955 1.00 22.20 C ATOM 381 C HIS A 27 6.078 16.016 8.709 1.00 63.44 C ATOM 382 O HIS A 27 5.319 16.850 9.201 1.00 2.23 O ATOM 383 CB HIS A 27 7.082 16.388 6.448 1.00 62.21 C ATOM 384 CG HIS A 27 5.905 17.199 6.003 1.00 52.43 C ATOM 385 ND1 HIS A 27 5.867 18.576 6.079 1.00 65.35 N ATOM 386 CD2 HIS A 27 4.718 16.821 5.473 1.00 62.05 C ATOM 387 CE1 HIS A 27 4.708 19.009 5.616 1.00 63.31 C ATOM 388 NE2 HIS A 27 3.993 17.964 5.241 1.00 34.42 N ATOM 0 H HIS A 27 8.850 15.062 7.542 1.00 31.32 H new ATOM 0 HA HIS A 27 7.566 17.476 8.235 1.00 22.20 H new ATOM 0 HB2 HIS A 27 7.972 16.738 5.926 1.00 62.21 H new ATOM 0 HB3 HIS A 27 6.929 15.349 6.155 1.00 62.21 H new ATOM 0 HD2 HIS A 27 4.400 15.809 5.270 1.00 62.05 H new ATOM 0 HE1 HIS A 27 4.398 20.042 5.555 1.00 63.31 H new ATOM 0 HE2 HIS A 27 3.054 18.000 4.843 1.00 34.42 H new ATOM 396 N ARG A 28 5.867 14.706 8.793 1.00 4.23 N ATOM 397 CA ARG A 28 4.705 14.163 9.485 1.00 73.32 C ATOM 398 C ARG A 28 4.767 14.471 10.978 1.00 51.11 C ATOM 399 O ARG A 28 3.761 14.832 11.591 1.00 62.32 O ATOM 400 CB ARG A 28 4.617 12.651 9.269 1.00 73.14 C ATOM 401 CG ARG A 28 3.244 12.072 9.568 1.00 32.44 C ATOM 402 CD ARG A 28 3.027 11.897 11.063 1.00 1.24 C ATOM 403 NE ARG A 28 2.127 10.786 11.360 1.00 15.40 N ATOM 404 CZ ARG A 28 1.971 10.270 12.574 1.00 3.21 C ATOM 405 NH1 ARG A 28 2.653 10.762 13.599 1.00 13.44 N ATOM 406 NH2 ARG A 28 1.133 9.260 12.764 1.00 34.25 N ATOM 0 H ARG A 28 6.486 14.002 8.390 1.00 4.23 H new ATOM 0 HA ARG A 28 3.814 14.635 9.071 1.00 73.32 H new ATOM 0 HB2 ARG A 28 4.881 12.424 8.236 1.00 73.14 H new ATOM 0 HB3 ARG A 28 5.355 12.159 9.902 1.00 73.14 H new ATOM 0 HG2 ARG A 28 2.475 12.729 9.162 1.00 32.44 H new ATOM 0 HG3 ARG A 28 3.137 11.109 9.069 1.00 32.44 H new ATOM 0 HD2 ARG A 28 3.987 11.726 11.551 1.00 1.24 H new ATOM 0 HD3 ARG A 28 2.617 12.817 11.480 1.00 1.24 H new ATOM 0 HE ARG A 28 1.588 10.384 10.593 1.00 15.40 H new ATOM 0 HH11 ARG A 28 3.299 11.538 13.456 1.00 13.44 H new ATOM 0 HH12 ARG A 28 2.532 10.364 14.530 1.00 13.44 H new ATOM 0 HH21 ARG A 28 0.607 8.879 11.977 1.00 34.25 H new ATOM 0 HH22 ARG A 28 1.014 8.865 13.697 1.00 34.25 H new ATOM 420 N LEU A 29 5.953 14.326 11.558 1.00 44.35 N ATOM 421 CA LEU A 29 6.147 14.589 12.979 1.00 25.24 C ATOM 422 C LEU A 29 5.929 16.065 13.295 1.00 20.14 C ATOM 423 O LEU A 29 5.291 16.409 14.290 1.00 52.13 O ATOM 424 CB LEU A 29 7.554 14.166 13.409 1.00 55.21 C ATOM 425 CG LEU A 29 7.720 12.701 13.812 1.00 21.31 C ATOM 426 CD1 LEU A 29 9.189 12.307 13.798 1.00 30.12 C ATOM 427 CD2 LEU A 29 7.113 12.453 15.185 1.00 34.11 C ATOM 0 H LEU A 29 6.795 14.028 11.066 1.00 44.35 H new ATOM 0 HA LEU A 29 5.413 14.005 13.534 1.00 25.24 H new ATOM 0 HB2 LEU A 29 8.241 14.377 12.590 1.00 55.21 H new ATOM 0 HB3 LEU A 29 7.858 14.790 14.249 1.00 55.21 H new ATOM 0 HG LEU A 29 7.192 12.083 13.086 1.00 21.31 H new ATOM 0 HD11 LEU A 29 9.288 11.261 14.088 1.00 30.12 H new ATOM 0 HD12 LEU A 29 9.593 12.446 12.795 1.00 30.12 H new ATOM 0 HD13 LEU A 29 9.740 12.932 14.501 1.00 30.12 H new ATOM 0 HD21 LEU A 29 7.241 11.405 15.455 1.00 34.11 H new ATOM 0 HD22 LEU A 29 7.612 13.081 15.923 1.00 34.11 H new ATOM 0 HD23 LEU A 29 6.050 12.695 15.162 1.00 34.11 H new ATOM 439 N ALA A 30 6.461 16.933 12.441 1.00 25.32 N ATOM 440 CA ALA A 30 6.321 18.372 12.627 1.00 61.41 C ATOM 441 C ALA A 30 4.853 18.785 12.625 1.00 62.22 C ATOM 442 O ALA A 30 4.401 19.508 13.512 1.00 70.35 O ATOM 443 CB ALA A 30 7.084 19.120 11.544 1.00 13.51 C ATOM 0 H ALA A 30 6.993 16.665 11.613 1.00 25.32 H new ATOM 0 HA ALA A 30 6.743 18.632 13.598 1.00 61.41 H new ATOM 0 HB1 ALA A 30 6.971 20.194 11.695 1.00 13.51 H new ATOM 0 HB2 ALA A 30 8.140 18.856 11.594 1.00 13.51 H new ATOM 0 HB3 ALA A 30 6.688 18.847 10.566 1.00 13.51 H new ATOM 449 N ASN A 31 4.114 18.321 11.622 1.00 2.20 N ATOM 450 CA ASN A 31 2.697 18.644 11.504 1.00 11.22 C ATOM 451 C ASN A 31 1.853 17.716 12.374 1.00 45.55 C ATOM 452 O ASN A 31 1.103 16.885 11.865 1.00 33.24 O ATOM 453 CB ASN A 31 2.249 18.541 10.045 1.00 53.41 C ATOM 454 CG ASN A 31 0.970 19.312 9.777 1.00 21.32 C ATOM 455 OD1 ASN A 31 0.937 20.538 9.885 1.00 73.40 O ATOM 456 ND2 ASN A 31 -0.090 18.594 9.426 1.00 35.32 N ATOM 0 H ASN A 31 4.473 17.720 10.880 1.00 2.20 H new ATOM 0 HA ASN A 31 2.553 19.668 11.850 1.00 11.22 H new ATOM 0 HB2 ASN A 31 3.040 18.919 9.397 1.00 53.41 H new ATOM 0 HB3 ASN A 31 2.099 17.493 9.787 1.00 53.41 H new ATOM 0 HD21 ASN A 31 -0.978 19.057 9.233 1.00 35.32 H new ATOM 0 HD22 ASN A 31 -0.016 17.580 9.349 1.00 35.32 H new ATOM 463 N GLY A 32 1.983 17.866 13.688 1.00 11.34 N ATOM 464 CA GLY A 32 1.227 17.036 14.608 1.00 53.04 C ATOM 465 C GLY A 32 1.472 17.404 16.057 1.00 2.14 C ATOM 466 O GLY A 32 0.597 17.959 16.721 1.00 23.41 O ATOM 0 H GLY A 32 2.598 18.547 14.132 1.00 11.34 H new ATOM 0 HA2 GLY A 32 0.164 17.130 14.387 1.00 53.04 H new ATOM 0 HA3 GLY A 32 1.493 15.991 14.452 1.00 53.04 H new ATOM 470 N GLY A 33 2.667 17.093 16.551 1.00 0.33 N ATOM 471 CA GLY A 33 3.003 17.401 17.929 1.00 31.23 C ATOM 472 C GLY A 33 3.317 18.869 18.136 1.00 42.24 C ATOM 473 O GLY A 33 3.180 19.391 19.241 1.00 22.44 O ATOM 0 H GLY A 33 3.408 16.633 16.022 1.00 0.33 H new ATOM 0 HA2 GLY A 33 2.172 17.116 18.574 1.00 31.23 H new ATOM 0 HA3 GLY A 33 3.862 16.803 18.232 1.00 31.23 H new ATOM 477 N ASN A 34 3.742 19.538 17.068 1.00 32.41 N ATOM 478 CA ASN A 34 4.079 20.955 17.138 1.00 71.20 C ATOM 479 C ASN A 34 2.857 21.820 16.845 1.00 72.21 C ATOM 480 O ASN A 34 2.504 22.700 17.629 1.00 71.04 O ATOM 481 CB ASN A 34 5.199 21.283 16.149 1.00 41.21 C ATOM 482 CG ASN A 34 6.060 22.442 16.614 1.00 31.21 C ATOM 483 OD1 ASN A 34 6.221 22.667 17.814 1.00 42.34 O ATOM 484 ND2 ASN A 34 6.618 23.183 15.664 1.00 55.20 N ATOM 0 H ASN A 34 3.861 19.121 16.145 1.00 32.41 H new ATOM 0 HA ASN A 34 4.421 21.172 18.150 1.00 71.20 H new ATOM 0 HB2 ASN A 34 5.825 20.402 16.008 1.00 41.21 H new ATOM 0 HB3 ASN A 34 4.764 21.523 15.179 1.00 41.21 H new ATOM 0 HD21 ASN A 34 7.208 23.976 15.916 1.00 55.20 H new ATOM 0 HD22 ASN A 34 6.457 22.959 14.682 1.00 55.20 H new ATOM 491 N GLY A 35 2.214 21.562 15.710 1.00 60.31 N ATOM 492 CA GLY A 35 1.038 22.324 15.333 1.00 2.43 C ATOM 493 C GLY A 35 -0.027 21.464 14.682 1.00 3.32 C ATOM 494 O GLY A 35 -0.018 21.267 13.467 1.00 54.21 O ATOM 0 H GLY A 35 2.487 20.839 15.045 1.00 60.31 H new ATOM 0 HA2 GLY A 35 0.621 22.805 16.218 1.00 2.43 H new ATOM 0 HA3 GLY A 35 1.329 23.119 14.646 1.00 2.43 H new ATOM 498 N PHE A 36 -0.946 20.949 15.492 1.00 43.00 N ATOM 499 CA PHE A 36 -2.021 20.103 14.988 1.00 61.42 C ATOM 500 C PHE A 36 -3.218 20.944 14.554 1.00 4.10 C ATOM 501 O PHE A 36 -3.450 22.031 15.083 1.00 3.11 O ATOM 502 CB PHE A 36 -2.451 19.097 16.058 1.00 72.04 C ATOM 503 CG PHE A 36 -2.856 19.738 17.354 1.00 32.34 C ATOM 504 CD1 PHE A 36 -4.120 20.283 17.508 1.00 55.43 C ATOM 505 CD2 PHE A 36 -1.972 19.795 18.420 1.00 73.31 C ATOM 506 CE1 PHE A 36 -4.496 20.873 18.700 1.00 55.43 C ATOM 507 CE2 PHE A 36 -2.343 20.383 19.614 1.00 22.03 C ATOM 508 CZ PHE A 36 -3.606 20.924 19.754 1.00 1.11 C ATOM 0 H PHE A 36 -0.968 21.103 16.500 1.00 43.00 H new ATOM 0 HA PHE A 36 -1.646 19.562 14.119 1.00 61.42 H new ATOM 0 HB2 PHE A 36 -3.285 18.508 15.677 1.00 72.04 H new ATOM 0 HB3 PHE A 36 -1.630 18.404 16.245 1.00 72.04 H new ATOM 0 HD1 PHE A 36 -4.820 20.246 16.687 1.00 55.43 H new ATOM 0 HD2 PHE A 36 -0.982 19.375 18.316 1.00 73.31 H new ATOM 0 HE1 PHE A 36 -5.485 21.294 18.807 1.00 55.43 H new ATOM 0 HE2 PHE A 36 -1.645 20.420 20.438 1.00 22.03 H new ATOM 0 HZ PHE A 36 -3.897 21.386 20.686 1.00 1.11 H new ATOM 518 N TRP A 37 -3.973 20.434 13.588 1.00 24.32 N ATOM 519 CA TRP A 37 -5.145 21.138 13.082 1.00 14.01 C ATOM 520 C TRP A 37 -6.373 20.834 13.934 1.00 23.11 C ATOM 521 O TRP A 37 -6.406 19.841 14.661 1.00 71.42 O ATOM 522 CB TRP A 37 -5.410 20.749 11.627 1.00 55.43 C ATOM 523 CG TRP A 37 -4.377 21.271 10.675 1.00 41.01 C ATOM 524 CD1 TRP A 37 -3.071 20.880 10.588 1.00 74.44 C ATOM 525 CD2 TRP A 37 -4.563 22.281 9.677 1.00 4.13 C ATOM 526 NE1 TRP A 37 -2.434 21.586 9.596 1.00 73.43 N ATOM 527 CE2 TRP A 37 -3.328 22.451 9.022 1.00 45.04 C ATOM 528 CE3 TRP A 37 -5.652 23.057 9.273 1.00 72.23 C ATOM 529 CZ2 TRP A 37 -3.155 23.365 7.986 1.00 44.41 C ATOM 530 CZ3 TRP A 37 -5.479 23.964 8.245 1.00 41.11 C ATOM 531 CH2 TRP A 37 -4.238 24.112 7.610 1.00 33.24 C ATOM 0 H TRP A 37 -3.794 19.535 13.139 1.00 24.32 H new ATOM 0 HA TRP A 37 -4.946 22.208 13.134 1.00 14.01 H new ATOM 0 HB2 TRP A 37 -5.448 19.662 11.550 1.00 55.43 H new ATOM 0 HB3 TRP A 37 -6.389 21.124 11.331 1.00 55.43 H new ATOM 0 HD1 TRP A 37 -2.607 20.127 11.208 1.00 74.44 H new ATOM 0 HE1 TRP A 37 -1.455 21.483 9.330 1.00 73.43 H new ATOM 0 HE3 TRP A 37 -6.612 22.950 9.756 1.00 72.23 H new ATOM 0 HZ2 TRP A 37 -2.199 23.480 7.496 1.00 44.41 H new ATOM 0 HZ3 TRP A 37 -6.314 24.569 7.925 1.00 41.11 H new ATOM 0 HH2 TRP A 37 -4.135 24.829 6.809 1.00 33.24 H new TER 542 TRP A 37