USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 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+ -119:sc= -0.199 (180deg=-0.491) 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= -0.922 X(o=-0.92,f=-0.74) USER MOD Single : A 8 HIS : no HD1:sc= -0.0339 X(o=-0.034,f=-0.47) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0196 (180deg=-0.21) 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= -2.53 K(o=-2.5,f=-3.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0463 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 34 ASN : amide:sc= -0.545 X(o=-0.55,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.968 -6.592 -1.282 1.00 2.10 N ATOM 2 CA LYS A 1 -2.932 -5.781 -0.653 1.00 11.02 C ATOM 3 C LYS A 1 -1.543 -6.244 -1.081 1.00 33.32 C ATOM 4 O LYS A 1 -0.627 -6.330 -0.262 1.00 74.24 O ATOM 5 CB LYS A 1 -3.057 -5.850 0.871 1.00 51.51 C ATOM 6 CG LYS A 1 -4.323 -5.204 1.407 1.00 74.21 C ATOM 7 CD LYS A 1 -4.605 -5.633 2.837 1.00 34.11 C ATOM 8 CE LYS A 1 -5.309 -6.981 2.886 1.00 5.14 C ATOM 9 NZ LYS A 1 -5.970 -7.214 4.200 1.00 11.41 N ATOM 0 H1 LYS A 1 -4.572 -5.986 -1.873 1.00 2.10 H new ATOM 0 H2 LYS A 1 -3.525 -7.323 -1.874 1.00 2.10 H new ATOM 0 H3 LYS A 1 -4.547 -7.046 -0.547 1.00 2.10 H new ATOM 0 HA LYS A 1 -3.067 -4.749 -0.977 1.00 11.02 H new ATOM 0 HB2 LYS A 1 -3.032 -6.894 1.182 1.00 51.51 H new ATOM 0 HB3 LYS A 1 -2.192 -5.363 1.321 1.00 51.51 H new ATOM 0 HG2 LYS A 1 -4.225 -4.119 1.364 1.00 74.21 H new ATOM 0 HG3 LYS A 1 -5.167 -5.473 0.772 1.00 74.21 H new ATOM 0 HD2 LYS A 1 -3.669 -5.690 3.392 1.00 34.11 H new ATOM 0 HD3 LYS A 1 -5.222 -4.881 3.329 1.00 34.11 H new ATOM 0 HE2 LYS A 1 -6.053 -7.031 2.091 1.00 5.14 H new ATOM 0 HE3 LYS A 1 -4.587 -7.775 2.697 1.00 5.14 H new ATOM 0 HZ1 LYS A 1 -6.438 -8.143 4.193 1.00 11.41 H new ATOM 0 HZ2 LYS A 1 -5.257 -7.191 4.956 1.00 11.41 H new ATOM 0 HZ3 LYS A 1 -6.678 -6.471 4.369 1.00 11.41 H new ATOM 23 N TYR A 2 -1.394 -6.540 -2.367 1.00 62.21 N ATOM 24 CA TYR A 2 -0.117 -6.996 -2.903 1.00 44.42 C ATOM 25 C TYR A 2 0.818 -5.817 -3.158 1.00 64.32 C ATOM 26 O TYR A 2 0.962 -5.358 -4.292 1.00 24.25 O ATOM 27 CB TYR A 2 -0.334 -7.778 -4.199 1.00 63.52 C ATOM 28 CG TYR A 2 -0.591 -9.252 -3.980 1.00 60.35 C ATOM 29 CD1 TYR A 2 -1.849 -9.711 -3.611 1.00 13.21 C ATOM 30 CD2 TYR A 2 0.425 -10.186 -4.144 1.00 75.54 C ATOM 31 CE1 TYR A 2 -2.088 -11.056 -3.409 1.00 75.33 C ATOM 32 CE2 TYR A 2 0.194 -11.534 -3.946 1.00 61.23 C ATOM 33 CZ TYR A 2 -1.064 -11.964 -3.578 1.00 62.04 C ATOM 34 OH TYR A 2 -1.298 -13.305 -3.380 1.00 34.41 O ATOM 0 H TYR A 2 -2.141 -6.472 -3.058 1.00 62.21 H new ATOM 0 HA TYR A 2 0.345 -7.651 -2.165 1.00 44.42 H new ATOM 0 HB2 TYR A 2 -1.178 -7.346 -4.737 1.00 63.52 H new ATOM 0 HB3 TYR A 2 0.543 -7.661 -4.835 1.00 63.52 H new ATOM 0 HD1 TYR A 2 -2.654 -9.004 -3.480 1.00 13.21 H new ATOM 0 HD2 TYR A 2 1.411 -9.853 -4.431 1.00 75.54 H new ATOM 0 HE1 TYR A 2 -3.072 -11.395 -3.120 1.00 75.33 H new ATOM 0 HE2 TYR A 2 0.994 -12.247 -4.079 1.00 61.23 H new ATOM 0 HH TYR A 2 -0.473 -13.808 -3.541 1.00 34.41 H new ATOM 44 N TYR A 3 1.452 -5.333 -2.096 1.00 21.11 N ATOM 45 CA TYR A 3 2.372 -4.207 -2.202 1.00 65.35 C ATOM 46 C TYR A 3 3.462 -4.292 -1.138 1.00 42.20 C ATOM 47 O TYR A 3 3.198 -4.123 0.052 1.00 63.53 O ATOM 48 CB TYR A 3 1.613 -2.886 -2.067 1.00 63.32 C ATOM 49 CG TYR A 3 1.101 -2.345 -3.383 1.00 34.14 C ATOM 50 CD1 TYR A 3 1.938 -1.645 -4.242 1.00 70.03 C ATOM 51 CD2 TYR A 3 -0.221 -2.535 -3.766 1.00 54.13 C ATOM 52 CE1 TYR A 3 1.473 -1.148 -5.445 1.00 25.24 C ATOM 53 CE2 TYR A 3 -0.694 -2.043 -4.967 1.00 52.15 C ATOM 54 CZ TYR A 3 0.157 -1.350 -5.803 1.00 12.21 C ATOM 55 OH TYR A 3 -0.309 -0.858 -7.000 1.00 54.24 O ATOM 0 H TYR A 3 1.346 -5.703 -1.151 1.00 21.11 H new ATOM 0 HA TYR A 3 2.844 -4.248 -3.184 1.00 65.35 H new ATOM 0 HB2 TYR A 3 0.771 -3.028 -1.390 1.00 63.32 H new ATOM 0 HB3 TYR A 3 2.269 -2.145 -1.609 1.00 63.32 H new ATOM 0 HD1 TYR A 3 2.970 -1.486 -3.965 1.00 70.03 H new ATOM 0 HD2 TYR A 3 -0.890 -3.076 -3.114 1.00 54.13 H new ATOM 0 HE1 TYR A 3 2.137 -0.604 -6.101 1.00 25.24 H new ATOM 0 HE2 TYR A 3 -1.724 -2.200 -5.250 1.00 52.15 H new ATOM 0 HH TYR A 3 -1.256 -1.087 -7.101 1.00 54.24 H new ATOM 65 N GLY A 4 4.690 -4.554 -1.577 1.00 12.24 N ATOM 66 CA GLY A 4 5.802 -4.656 -0.650 1.00 44.13 C ATOM 67 C GLY A 4 7.098 -5.033 -1.340 1.00 44.22 C ATOM 68 O GLY A 4 7.248 -6.153 -1.826 1.00 33.34 O ATOM 0 H GLY A 4 4.934 -4.697 -2.557 1.00 12.24 H new ATOM 0 HA2 GLY A 4 5.931 -3.704 -0.136 1.00 44.13 H new ATOM 0 HA3 GLY A 4 5.569 -5.400 0.112 1.00 44.13 H new ATOM 72 N ASN A 5 8.038 -4.094 -1.385 1.00 51.32 N ATOM 73 CA ASN A 5 9.327 -4.333 -2.023 1.00 44.42 C ATOM 74 C ASN A 5 10.360 -3.307 -1.564 1.00 74.32 C ATOM 75 O ASN A 5 10.588 -2.300 -2.232 1.00 5.42 O ATOM 76 CB ASN A 5 9.184 -4.282 -3.546 1.00 32.14 C ATOM 77 CG ASN A 5 8.825 -5.631 -4.138 1.00 21.43 C ATOM 78 OD1 ASN A 5 7.811 -5.772 -4.821 1.00 51.13 O ATOM 79 ND2 ASN A 5 9.658 -6.632 -3.877 1.00 20.13 N ATOM 0 H ASN A 5 7.931 -3.161 -0.987 1.00 51.32 H new ATOM 0 HA ASN A 5 9.670 -5.325 -1.730 1.00 44.42 H new ATOM 0 HB2 ASN A 5 8.416 -3.556 -3.812 1.00 32.14 H new ATOM 0 HB3 ASN A 5 10.119 -3.933 -3.985 1.00 32.14 H new ATOM 0 HD21 ASN A 5 9.468 -7.563 -4.248 1.00 20.13 H new ATOM 0 HD22 ASN A 5 10.487 -6.470 -3.306 1.00 20.13 H new ATOM 86 N GLY A 6 10.981 -3.573 -0.419 1.00 0.30 N ATOM 87 CA GLY A 6 11.982 -2.665 0.110 1.00 51.53 C ATOM 88 C GLY A 6 13.378 -2.991 -0.382 1.00 2.31 C ATOM 89 O GLY A 6 14.268 -2.140 -0.356 1.00 72.05 O ATOM 0 H GLY A 6 10.809 -4.401 0.152 1.00 0.30 H new ATOM 0 HA2 GLY A 6 11.729 -1.644 -0.175 1.00 51.53 H new ATOM 0 HA3 GLY A 6 11.965 -2.705 1.199 1.00 51.53 H new ATOM 93 N VAL A 7 13.573 -4.227 -0.830 1.00 34.14 N ATOM 94 CA VAL A 7 14.871 -4.664 -1.329 1.00 31.23 C ATOM 95 C VAL A 7 15.239 -3.935 -2.616 1.00 13.10 C ATOM 96 O VAL A 7 16.392 -3.554 -2.819 1.00 22.41 O ATOM 97 CB VAL A 7 14.890 -6.182 -1.588 1.00 64.31 C ATOM 98 CG1 VAL A 7 13.807 -6.568 -2.584 1.00 2.00 C ATOM 99 CG2 VAL A 7 16.261 -6.620 -2.082 1.00 72.42 C ATOM 0 H VAL A 7 12.848 -4.944 -0.858 1.00 34.14 H new ATOM 0 HA VAL A 7 15.603 -4.425 -0.558 1.00 31.23 H new ATOM 0 HB VAL A 7 14.685 -6.696 -0.649 1.00 64.31 H new ATOM 0 HG11 VAL A 7 13.836 -7.644 -2.754 1.00 2.00 H new ATOM 0 HG12 VAL A 7 12.831 -6.290 -2.186 1.00 2.00 H new ATOM 0 HG13 VAL A 7 13.977 -6.047 -3.526 1.00 2.00 H new ATOM 0 HG21 VAL A 7 16.257 -7.695 -2.260 1.00 72.42 H new ATOM 0 HG22 VAL A 7 16.497 -6.099 -3.010 1.00 72.42 H new ATOM 0 HG23 VAL A 7 17.013 -6.380 -1.330 1.00 72.42 H new ATOM 109 N HIS A 8 14.250 -3.742 -3.484 1.00 23.52 N ATOM 110 CA HIS A 8 14.469 -3.057 -4.753 1.00 25.15 C ATOM 111 C HIS A 8 14.675 -1.561 -4.533 1.00 74.25 C ATOM 112 O HIS A 8 15.361 -0.898 -5.312 1.00 2.53 O ATOM 113 CB HIS A 8 13.286 -3.289 -5.693 1.00 23.12 C ATOM 114 CG HIS A 8 13.503 -2.748 -7.072 1.00 73.05 C ATOM 115 ND1 HIS A 8 13.289 -1.427 -7.405 1.00 1.12 N ATOM 116 CD2 HIS A 8 13.918 -3.358 -8.207 1.00 52.45 C ATOM 117 CE1 HIS A 8 13.562 -1.248 -8.685 1.00 12.41 C ATOM 118 NE2 HIS A 8 13.946 -2.404 -9.195 1.00 50.20 N ATOM 0 H HIS A 8 13.290 -4.050 -3.331 1.00 23.52 H new ATOM 0 HA HIS A 8 15.370 -3.467 -5.209 1.00 25.15 H new ATOM 0 HB2 HIS A 8 13.088 -4.359 -5.758 1.00 23.12 H new ATOM 0 HB3 HIS A 8 12.397 -2.826 -5.266 1.00 23.12 H new ATOM 0 HD2 HIS A 8 14.179 -4.400 -8.316 1.00 52.45 H new ATOM 0 HE1 HIS A 8 13.484 -0.315 -9.223 1.00 12.41 H new ATOM 0 HE2 HIS A 8 14.219 -2.563 -10.165 1.00 50.20 H new ATOM 126 N LEU A 9 14.075 -1.036 -3.471 1.00 20.23 N ATOM 127 CA LEU A 9 14.191 0.382 -3.149 1.00 42.14 C ATOM 128 C LEU A 9 15.617 0.731 -2.734 1.00 13.22 C ATOM 129 O LEU A 9 16.072 1.860 -2.923 1.00 31.14 O ATOM 130 CB LEU A 9 13.216 0.753 -2.031 1.00 2.33 C ATOM 131 CG LEU A 9 13.513 2.055 -1.286 1.00 4.30 C ATOM 132 CD1 LEU A 9 12.221 2.729 -0.852 1.00 31.12 C ATOM 133 CD2 LEU A 9 14.409 1.790 -0.084 1.00 75.13 C ATOM 0 H LEU A 9 13.503 -1.571 -2.818 1.00 20.23 H new ATOM 0 HA LEU A 9 13.942 0.954 -4.043 1.00 42.14 H new ATOM 0 HB2 LEU A 9 12.215 0.822 -2.457 1.00 2.33 H new ATOM 0 HB3 LEU A 9 13.199 -0.061 -1.306 1.00 2.33 H new ATOM 0 HG LEU A 9 14.039 2.727 -1.964 1.00 4.30 H new ATOM 0 HD11 LEU A 9 12.453 3.654 -0.324 1.00 31.12 H new ATOM 0 HD12 LEU A 9 11.616 2.955 -1.730 1.00 31.12 H new ATOM 0 HD13 LEU A 9 11.667 2.062 -0.191 1.00 31.12 H new ATOM 0 HD21 LEU A 9 14.610 2.728 0.434 1.00 75.13 H new ATOM 0 HD22 LEU A 9 13.911 1.099 0.596 1.00 75.13 H new ATOM 0 HD23 LEU A 9 15.349 1.353 -0.420 1.00 75.13 H new ATOM 145 N THR A 10 16.319 -0.246 -2.168 1.00 51.21 N ATOM 146 CA THR A 10 17.693 -0.043 -1.727 1.00 10.33 C ATOM 147 C THR A 10 18.630 0.148 -2.914 1.00 75.53 C ATOM 148 O THR A 10 19.254 1.198 -3.064 1.00 24.21 O ATOM 149 CB THR A 10 18.192 -1.228 -0.879 1.00 33.01 C ATOM 150 OG1 THR A 10 17.211 -1.572 0.106 1.00 22.53 O ATOM 151 CG2 THR A 10 19.507 -0.889 -0.195 1.00 45.51 C ATOM 0 H THR A 10 15.958 -1.186 -2.004 1.00 51.21 H new ATOM 0 HA THR A 10 17.698 0.859 -1.116 1.00 10.33 H new ATOM 0 HB THR A 10 18.355 -2.078 -1.542 1.00 33.01 H new ATOM 0 HG1 THR A 10 17.535 -2.327 0.640 1.00 22.53 H new ATOM 0 HG21 THR A 10 19.839 -1.741 0.398 1.00 45.51 H new ATOM 0 HG22 THR A 10 20.259 -0.656 -0.948 1.00 45.51 H new ATOM 0 HG23 THR A 10 19.366 -0.027 0.457 1.00 45.51 H new ATOM 159 N LYS A 11 18.722 -0.875 -3.758 1.00 45.42 N ATOM 160 CA LYS A 11 19.582 -0.820 -4.935 1.00 75.20 C ATOM 161 C LYS A 11 19.145 0.298 -5.876 1.00 73.23 C ATOM 162 O LYS A 11 19.967 0.893 -6.572 1.00 62.24 O ATOM 163 CB LYS A 11 19.557 -2.161 -5.672 1.00 53.14 C ATOM 164 CG LYS A 11 20.491 -3.200 -5.077 1.00 34.13 C ATOM 165 CD LYS A 11 20.416 -4.516 -5.833 1.00 40.11 C ATOM 166 CE LYS A 11 19.220 -5.346 -5.392 1.00 2.44 C ATOM 167 NZ LYS A 11 19.401 -5.893 -4.018 1.00 43.35 N ATOM 0 H LYS A 11 18.212 -1.752 -3.649 1.00 45.42 H new ATOM 0 HA LYS A 11 20.599 -0.614 -4.602 1.00 75.20 H new ATOM 0 HB2 LYS A 11 18.540 -2.552 -5.663 1.00 53.14 H new ATOM 0 HB3 LYS A 11 19.827 -1.998 -6.715 1.00 53.14 H new ATOM 0 HG2 LYS A 11 21.514 -2.825 -5.098 1.00 34.13 H new ATOM 0 HG3 LYS A 11 20.234 -3.365 -4.031 1.00 34.13 H new ATOM 0 HD2 LYS A 11 20.348 -4.319 -6.903 1.00 40.11 H new ATOM 0 HD3 LYS A 11 21.333 -5.083 -5.671 1.00 40.11 H new ATOM 0 HE2 LYS A 11 18.320 -4.731 -5.423 1.00 2.44 H new ATOM 0 HE3 LYS A 11 19.069 -6.167 -6.093 1.00 2.44 H new ATOM 0 HZ1 LYS A 11 18.726 -6.668 -3.861 1.00 43.35 H new ATOM 0 HZ2 LYS A 11 20.371 -6.252 -3.912 1.00 43.35 H new ATOM 0 HZ3 LYS A 11 19.232 -5.141 -3.320 1.00 43.35 H new ATOM 181 N SER A 12 17.846 0.579 -5.891 1.00 53.11 N ATOM 182 CA SER A 12 17.300 1.624 -6.749 1.00 14.44 C ATOM 183 C SER A 12 17.843 2.993 -6.349 1.00 55.25 C ATOM 184 O SER A 12 18.602 3.613 -7.093 1.00 13.41 O ATOM 185 CB SER A 12 15.772 1.628 -6.675 1.00 35.25 C ATOM 186 OG SER A 12 15.232 2.772 -7.314 1.00 65.43 O ATOM 0 H SER A 12 17.152 0.098 -5.319 1.00 53.11 H new ATOM 0 HA SER A 12 17.606 1.415 -7.774 1.00 14.44 H new ATOM 0 HB2 SER A 12 15.380 0.726 -7.145 1.00 35.25 H new ATOM 0 HB3 SER A 12 15.456 1.607 -5.632 1.00 35.25 H new ATOM 0 HG SER A 12 14.254 2.749 -7.254 1.00 65.43 H new ATOM 192 N GLY A 13 17.447 3.459 -5.169 1.00 34.35 N ATOM 193 CA GLY A 13 17.902 4.751 -4.690 1.00 21.32 C ATOM 194 C GLY A 13 17.733 4.906 -3.192 1.00 2.45 C ATOM 195 O GLY A 13 17.005 5.786 -2.729 1.00 74.53 O ATOM 0 H GLY A 13 16.819 2.965 -4.536 1.00 34.35 H new ATOM 0 HA2 GLY A 13 18.953 4.882 -4.949 1.00 21.32 H new ATOM 0 HA3 GLY A 13 17.347 5.540 -5.199 1.00 21.32 H new ATOM 199 N LEU A 14 18.406 4.051 -2.430 1.00 31.20 N ATOM 200 CA LEU A 14 18.326 4.096 -0.974 1.00 72.20 C ATOM 201 C LEU A 14 18.694 5.480 -0.451 1.00 1.50 C ATOM 202 O LEU A 14 18.218 5.904 0.602 1.00 24.14 O ATOM 203 CB LEU A 14 19.251 3.043 -0.360 1.00 13.51 C ATOM 204 CG LEU A 14 20.720 3.443 -0.216 1.00 34.12 C ATOM 205 CD1 LEU A 14 20.971 4.072 1.146 1.00 54.13 C ATOM 206 CD2 LEU A 14 21.623 2.236 -0.423 1.00 2.15 C ATOM 0 H LEU A 14 19.013 3.318 -2.796 1.00 31.20 H new ATOM 0 HA LEU A 14 17.298 3.880 -0.684 1.00 72.20 H new ATOM 0 HB2 LEU A 14 18.868 2.782 0.627 1.00 13.51 H new ATOM 0 HB3 LEU A 14 19.199 2.142 -0.971 1.00 13.51 H new ATOM 0 HG LEU A 14 20.953 4.182 -0.983 1.00 34.12 H new ATOM 0 HD11 LEU A 14 22.022 4.350 1.230 1.00 54.13 H new ATOM 0 HD12 LEU A 14 20.350 4.961 1.256 1.00 54.13 H new ATOM 0 HD13 LEU A 14 20.721 3.356 1.929 1.00 54.13 H new ATOM 0 HD21 LEU A 14 22.665 2.539 -0.317 1.00 2.15 H new ATOM 0 HD22 LEU A 14 21.389 1.475 0.321 1.00 2.15 H new ATOM 0 HD23 LEU A 14 21.463 1.829 -1.421 1.00 2.15 H new ATOM 218 N SER A 15 19.543 6.182 -1.195 1.00 52.24 N ATOM 219 CA SER A 15 19.976 7.519 -0.806 1.00 63.11 C ATOM 220 C SER A 15 18.842 8.526 -0.968 1.00 42.52 C ATOM 221 O SER A 15 18.526 9.276 -0.045 1.00 14.44 O ATOM 222 CB SER A 15 21.181 7.951 -1.643 1.00 45.34 C ATOM 223 OG SER A 15 21.764 9.135 -1.125 1.00 62.35 O ATOM 0 H SER A 15 19.945 5.847 -2.071 1.00 52.24 H new ATOM 0 HA SER A 15 20.264 7.490 0.245 1.00 63.11 H new ATOM 0 HB2 SER A 15 21.923 7.153 -1.657 1.00 45.34 H new ATOM 0 HB3 SER A 15 20.871 8.116 -2.675 1.00 45.34 H new ATOM 0 HG SER A 15 22.533 9.389 -1.677 1.00 62.35 H new ATOM 229 N VAL A 16 18.234 8.538 -2.150 1.00 34.10 N ATOM 230 CA VAL A 16 17.134 9.452 -2.435 1.00 32.23 C ATOM 231 C VAL A 16 15.888 9.076 -1.641 1.00 75.02 C ATOM 232 O VAL A 16 15.059 9.929 -1.326 1.00 43.32 O ATOM 233 CB VAL A 16 16.789 9.464 -3.936 1.00 11.42 C ATOM 234 CG1 VAL A 16 16.367 8.078 -4.399 1.00 12.35 C ATOM 235 CG2 VAL A 16 15.699 10.486 -4.223 1.00 42.30 C ATOM 0 H VAL A 16 18.485 7.925 -2.926 1.00 34.10 H new ATOM 0 HA VAL A 16 17.464 10.447 -2.138 1.00 32.23 H new ATOM 0 HB VAL A 16 17.681 9.750 -4.494 1.00 11.42 H new ATOM 0 HG11 VAL A 16 16.127 8.107 -5.462 1.00 12.35 H new ATOM 0 HG12 VAL A 16 17.182 7.374 -4.230 1.00 12.35 H new ATOM 0 HG13 VAL A 16 15.489 7.758 -3.838 1.00 12.35 H new ATOM 0 HG21 VAL A 16 15.467 10.481 -5.288 1.00 42.30 H new ATOM 0 HG22 VAL A 16 14.804 10.232 -3.656 1.00 42.30 H new ATOM 0 HG23 VAL A 16 16.044 11.478 -3.931 1.00 42.30 H new ATOM 245 N ASN A 17 15.762 7.792 -1.321 1.00 14.34 N ATOM 246 CA ASN A 17 14.616 7.303 -0.563 1.00 74.52 C ATOM 247 C ASN A 17 14.704 7.735 0.897 1.00 13.12 C ATOM 248 O ASN A 17 13.687 7.864 1.579 1.00 30.12 O ATOM 249 CB ASN A 17 14.534 5.777 -0.651 1.00 1.21 C ATOM 250 CG ASN A 17 13.915 5.305 -1.952 1.00 54.11 C ATOM 251 OD1 ASN A 17 14.604 4.780 -2.826 1.00 63.31 O ATOM 252 ND2 ASN A 17 12.607 5.491 -2.086 1.00 54.22 N ATOM 0 H ASN A 17 16.439 7.072 -1.575 1.00 14.34 H new ATOM 0 HA ASN A 17 13.714 7.735 -0.997 1.00 74.52 H new ATOM 0 HB2 ASN A 17 15.535 5.356 -0.554 1.00 1.21 H new ATOM 0 HB3 ASN A 17 13.947 5.399 0.186 1.00 1.21 H new ATOM 0 HD21 ASN A 17 12.134 5.194 -2.940 1.00 54.22 H new ATOM 0 HD22 ASN A 17 12.075 5.931 -1.335 1.00 54.22 H new ATOM 259 N TRP A 18 15.925 7.958 1.369 1.00 14.25 N ATOM 260 CA TRP A 18 16.146 8.377 2.749 1.00 14.10 C ATOM 261 C TRP A 18 15.413 9.681 3.046 1.00 35.41 C ATOM 262 O TRP A 18 14.594 9.748 3.962 1.00 51.51 O ATOM 263 CB TRP A 18 17.642 8.546 3.019 1.00 74.00 C ATOM 264 CG TRP A 18 17.996 8.458 4.473 1.00 45.45 C ATOM 265 CD1 TRP A 18 17.921 9.461 5.397 1.00 54.25 C ATOM 266 CD2 TRP A 18 18.485 7.306 5.167 1.00 33.25 C ATOM 267 NE1 TRP A 18 18.332 9.001 6.624 1.00 3.32 N ATOM 268 CE2 TRP A 18 18.683 7.682 6.510 1.00 34.05 C ATOM 269 CE3 TRP A 18 18.772 5.992 4.787 1.00 52.32 C ATOM 270 CZ2 TRP A 18 19.155 6.791 7.471 1.00 44.43 C ATOM 271 CZ3 TRP A 18 19.241 5.110 5.741 1.00 62.31 C ATOM 272 CH2 TRP A 18 19.429 5.512 7.070 1.00 35.21 C ATOM 0 H TRP A 18 16.777 7.856 0.817 1.00 14.25 H new ATOM 0 HA TRP A 18 15.751 7.602 3.406 1.00 14.10 H new ATOM 0 HB2 TRP A 18 18.192 7.780 2.471 1.00 74.00 H new ATOM 0 HB3 TRP A 18 17.967 9.511 2.631 1.00 74.00 H new ATOM 0 HD1 TRP A 18 17.588 10.468 5.193 1.00 54.25 H new ATOM 0 HE1 TRP A 18 18.370 9.552 7.481 1.00 3.32 H new ATOM 0 HE3 TRP A 18 18.630 5.672 3.765 1.00 52.32 H new ATOM 0 HZ2 TRP A 18 19.300 7.099 8.496 1.00 44.43 H new ATOM 0 HZ3 TRP A 18 19.467 4.093 5.458 1.00 62.31 H new ATOM 0 HH2 TRP A 18 19.797 4.798 7.792 1.00 35.21 H new ATOM 283 N GLY A 19 15.712 10.714 2.265 1.00 12.53 N ATOM 284 CA GLY A 19 15.072 12.002 2.462 1.00 52.04 C ATOM 285 C GLY A 19 13.559 11.906 2.447 1.00 21.34 C ATOM 286 O GLY A 19 12.884 12.527 3.267 1.00 0.13 O ATOM 0 H GLY A 19 16.386 10.682 1.500 1.00 12.53 H new ATOM 0 HA2 GLY A 19 15.397 12.424 3.413 1.00 52.04 H new ATOM 0 HA3 GLY A 19 15.397 12.689 1.681 1.00 52.04 H new ATOM 290 N GLU A 20 13.026 11.126 1.512 1.00 30.21 N ATOM 291 CA GLU A 20 11.583 10.953 1.394 1.00 51.33 C ATOM 292 C GLU A 20 11.011 10.284 2.640 1.00 70.40 C ATOM 293 O GLU A 20 9.929 10.638 3.106 1.00 34.53 O ATOM 294 CB GLU A 20 11.246 10.121 0.154 1.00 3.34 C ATOM 295 CG GLU A 20 11.325 10.905 -1.145 1.00 12.43 C ATOM 296 CD GLU A 20 10.337 12.055 -1.193 1.00 3.22 C ATOM 297 OE1 GLU A 20 9.133 11.814 -0.967 1.00 23.20 O ATOM 298 OE2 GLU A 20 10.770 13.197 -1.456 1.00 74.01 O ATOM 0 H GLU A 20 13.571 10.604 0.826 1.00 30.21 H new ATOM 0 HA GLU A 20 11.132 11.940 1.294 1.00 51.33 H new ATOM 0 HB2 GLU A 20 11.929 9.273 0.099 1.00 3.34 H new ATOM 0 HB3 GLU A 20 10.241 9.714 0.262 1.00 3.34 H new ATOM 0 HG2 GLU A 20 12.336 11.294 -1.270 1.00 12.43 H new ATOM 0 HG3 GLU A 20 11.136 10.233 -1.983 1.00 12.43 H new ATOM 305 N ALA A 21 11.746 9.314 3.174 1.00 64.34 N ATOM 306 CA ALA A 21 11.314 8.595 4.366 1.00 41.21 C ATOM 307 C ALA A 21 11.321 9.506 5.589 1.00 52.44 C ATOM 308 O ALA A 21 10.494 9.360 6.489 1.00 71.00 O ATOM 309 CB ALA A 21 12.203 7.384 4.603 1.00 23.43 C ATOM 0 H ALA A 21 12.644 9.008 2.800 1.00 64.34 H new ATOM 0 HA ALA A 21 10.291 8.255 4.204 1.00 41.21 H new ATOM 0 HB1 ALA A 21 11.869 6.857 5.496 1.00 23.43 H new ATOM 0 HB2 ALA A 21 12.144 6.716 3.744 1.00 23.43 H new ATOM 0 HB3 ALA A 21 13.234 7.711 4.739 1.00 23.43 H new ATOM 315 N PHE A 22 12.259 10.447 5.615 1.00 63.13 N ATOM 316 CA PHE A 22 12.374 11.381 6.728 1.00 5.24 C ATOM 317 C PHE A 22 11.106 12.218 6.870 1.00 63.11 C ATOM 318 O PHE A 22 10.402 12.132 7.876 1.00 42.21 O ATOM 319 CB PHE A 22 13.584 12.297 6.530 1.00 11.32 C ATOM 320 CG PHE A 22 14.045 12.963 7.795 1.00 24.11 C ATOM 321 CD1 PHE A 22 14.478 12.207 8.873 1.00 10.41 C ATOM 322 CD2 PHE A 22 14.047 14.344 7.906 1.00 22.01 C ATOM 323 CE1 PHE A 22 14.902 12.817 10.038 1.00 4.43 C ATOM 324 CE2 PHE A 22 14.471 14.960 9.069 1.00 71.32 C ATOM 325 CZ PHE A 22 14.900 14.195 10.136 1.00 40.21 C ATOM 0 H PHE A 22 12.951 10.583 4.878 1.00 63.13 H new ATOM 0 HA PHE A 22 12.510 10.803 7.642 1.00 5.24 H new ATOM 0 HB2 PHE A 22 14.407 11.715 6.115 1.00 11.32 H new ATOM 0 HB3 PHE A 22 13.334 13.063 5.796 1.00 11.32 H new ATOM 0 HD1 PHE A 22 14.484 11.129 8.802 1.00 10.41 H new ATOM 0 HD2 PHE A 22 13.713 14.947 7.074 1.00 22.01 H new ATOM 0 HE1 PHE A 22 15.235 12.217 10.872 1.00 4.43 H new ATOM 0 HE2 PHE A 22 14.467 16.037 9.143 1.00 71.32 H new ATOM 0 HZ PHE A 22 15.233 14.673 11.045 1.00 40.21 H new ATOM 335 N SER A 23 10.822 13.027 5.855 1.00 42.35 N ATOM 336 CA SER A 23 9.642 13.883 5.866 1.00 13.35 C ATOM 337 C SER A 23 8.377 13.061 6.094 1.00 53.14 C ATOM 338 O SER A 23 7.379 13.566 6.607 1.00 1.04 O ATOM 339 CB SER A 23 9.532 14.655 4.550 1.00 2.43 C ATOM 340 OG SER A 23 10.814 14.990 4.047 1.00 0.34 O ATOM 0 H SER A 23 11.393 13.108 5.014 1.00 42.35 H new ATOM 0 HA SER A 23 9.747 14.593 6.687 1.00 13.35 H new ATOM 0 HB2 SER A 23 8.995 14.054 3.816 1.00 2.43 H new ATOM 0 HB3 SER A 23 8.950 15.563 4.705 1.00 2.43 H new ATOM 0 HG SER A 23 10.717 15.481 3.205 1.00 0.34 H new ATOM 346 N ALA A 24 8.427 11.791 5.706 1.00 31.34 N ATOM 347 CA ALA A 24 7.287 10.897 5.869 1.00 11.00 C ATOM 348 C ALA A 24 6.787 10.901 7.310 1.00 41.33 C ATOM 349 O ALA A 24 5.656 11.299 7.583 1.00 15.22 O ATOM 350 CB ALA A 24 7.658 9.485 5.441 1.00 22.23 C ATOM 0 H ALA A 24 9.245 11.358 5.277 1.00 31.34 H new ATOM 0 HA ALA A 24 6.480 11.258 5.231 1.00 11.00 H new ATOM 0 HB1 ALA A 24 6.797 8.828 5.568 1.00 22.23 H new ATOM 0 HB2 ALA A 24 7.959 9.490 4.393 1.00 22.23 H new ATOM 0 HB3 ALA A 24 8.484 9.124 6.054 1.00 22.23 H new ATOM 356 N GLY A 25 7.639 10.455 8.228 1.00 34.02 N ATOM 357 CA GLY A 25 7.264 10.415 9.630 1.00 42.22 C ATOM 358 C GLY A 25 7.121 11.799 10.231 1.00 4.22 C ATOM 359 O GLY A 25 6.314 12.011 11.136 1.00 22.44 O ATOM 0 H GLY A 25 8.581 10.121 8.026 1.00 34.02 H new ATOM 0 HA2 GLY A 25 6.322 9.877 9.736 1.00 42.22 H new ATOM 0 HA3 GLY A 25 8.015 9.856 10.188 1.00 42.22 H new ATOM 363 N VAL A 26 7.909 12.745 9.729 1.00 55.33 N ATOM 364 CA VAL A 26 7.867 14.117 10.223 1.00 72.54 C ATOM 365 C VAL A 26 6.462 14.698 10.112 1.00 32.22 C ATOM 366 O VAL A 26 6.053 15.523 10.930 1.00 23.44 O ATOM 367 CB VAL A 26 8.847 15.021 9.452 1.00 73.24 C ATOM 368 CG1 VAL A 26 8.765 16.452 9.960 1.00 44.10 C ATOM 369 CG2 VAL A 26 10.266 14.486 9.565 1.00 62.12 C ATOM 0 H VAL A 26 8.584 12.587 8.981 1.00 55.33 H new ATOM 0 HA VAL A 26 8.162 14.085 11.272 1.00 72.54 H new ATOM 0 HB VAL A 26 8.566 15.018 8.399 1.00 73.24 H new ATOM 0 HG11 VAL A 26 9.464 17.076 9.404 1.00 44.10 H new ATOM 0 HG12 VAL A 26 7.752 16.830 9.821 1.00 44.10 H new ATOM 0 HG13 VAL A 26 9.020 16.477 11.019 1.00 44.10 H new ATOM 0 HG21 VAL A 26 10.945 15.137 9.014 1.00 62.12 H new ATOM 0 HG22 VAL A 26 10.562 14.457 10.614 1.00 62.12 H new ATOM 0 HG23 VAL A 26 10.310 13.480 9.148 1.00 62.12 H new ATOM 379 N HIS A 27 5.725 14.262 9.095 1.00 2.10 N ATOM 380 CA HIS A 27 4.364 14.739 8.878 1.00 72.53 C ATOM 381 C HIS A 27 3.460 14.350 10.043 1.00 35.44 C ATOM 382 O HIS A 27 2.597 15.124 10.457 1.00 12.25 O ATOM 383 CB HIS A 27 3.805 14.172 7.572 1.00 31.33 C ATOM 384 CG HIS A 27 2.508 14.794 7.156 1.00 40.44 C ATOM 385 ND1 HIS A 27 2.333 16.156 7.032 1.00 53.53 N ATOM 386 CD2 HIS A 27 1.320 14.233 6.832 1.00 72.40 C ATOM 387 CE1 HIS A 27 1.092 16.406 6.652 1.00 63.35 C ATOM 388 NE2 HIS A 27 0.457 15.255 6.523 1.00 72.12 N ATOM 0 H HIS A 27 6.047 13.580 8.409 1.00 2.10 H new ATOM 0 HA HIS A 27 4.393 15.827 8.811 1.00 72.53 H new ATOM 0 HB2 HIS A 27 4.539 14.317 6.779 1.00 31.33 H new ATOM 0 HB3 HIS A 27 3.664 13.097 7.683 1.00 31.33 H new ATOM 0 HD2 HIS A 27 1.093 13.177 6.819 1.00 72.40 H new ATOM 0 HE1 HIS A 27 0.669 17.384 6.477 1.00 63.35 H new ATOM 0 HE2 HIS A 27 -0.517 15.144 6.240 1.00 72.12 H new ATOM 396 N ARG A 28 3.663 13.145 10.567 1.00 14.33 N ATOM 397 CA ARG A 28 2.864 12.653 11.684 1.00 43.24 C ATOM 398 C ARG A 28 3.195 13.413 12.965 1.00 23.41 C ATOM 399 O ARG A 28 2.314 13.695 13.778 1.00 54.05 O ATOM 400 CB ARG A 28 3.104 11.156 11.889 1.00 53.32 C ATOM 401 CG ARG A 28 1.972 10.453 12.621 1.00 43.23 C ATOM 402 CD ARG A 28 2.187 10.470 14.126 1.00 1.20 C ATOM 403 NE ARG A 28 3.066 9.390 14.566 1.00 72.22 N ATOM 404 CZ ARG A 28 2.712 8.109 14.567 1.00 43.32 C ATOM 405 NH1 ARG A 28 1.505 7.751 14.153 1.00 14.21 N ATOM 406 NH2 ARG A 28 3.568 7.184 14.982 1.00 70.12 N ATOM 0 H ARG A 28 4.373 12.492 10.236 1.00 14.33 H new ATOM 0 HA ARG A 28 1.813 12.816 11.447 1.00 43.24 H new ATOM 0 HB2 ARG A 28 3.246 10.683 10.917 1.00 53.32 H new ATOM 0 HB3 ARG A 28 4.029 11.018 12.449 1.00 53.32 H new ATOM 0 HG2 ARG A 28 1.026 10.938 12.382 1.00 43.23 H new ATOM 0 HG3 ARG A 28 1.898 9.422 12.275 1.00 43.23 H new ATOM 0 HD2 ARG A 28 2.615 11.428 14.420 1.00 1.20 H new ATOM 0 HD3 ARG A 28 1.225 10.382 14.631 1.00 1.20 H new ATOM 0 HE ARG A 28 4.002 9.632 14.890 1.00 72.22 H new ATOM 0 HH11 ARG A 28 0.845 8.459 13.832 1.00 14.21 H new ATOM 0 HH12 ARG A 28 1.236 6.767 14.155 1.00 14.21 H new ATOM 0 HH21 ARG A 28 4.498 7.456 15.300 1.00 70.12 H new ATOM 0 HH22 ARG A 28 3.296 6.201 14.983 1.00 70.12 H new ATOM 420 N LEU A 29 4.471 13.740 13.140 1.00 71.22 N ATOM 421 CA LEU A 29 4.919 14.466 14.323 1.00 43.22 C ATOM 422 C LEU A 29 4.274 15.846 14.392 1.00 54.45 C ATOM 423 O LEU A 29 3.926 16.327 15.470 1.00 71.12 O ATOM 424 CB LEU A 29 6.443 14.603 14.314 1.00 12.23 C ATOM 425 CG LEU A 29 7.227 13.410 14.861 1.00 61.31 C ATOM 426 CD1 LEU A 29 7.498 12.399 13.758 1.00 63.24 C ATOM 427 CD2 LEU A 29 8.531 13.873 15.494 1.00 13.23 C ATOM 0 H LEU A 29 5.213 13.514 12.478 1.00 71.22 H new ATOM 0 HA LEU A 29 4.616 13.899 15.203 1.00 43.22 H new ATOM 0 HB2 LEU A 29 6.765 14.785 13.289 1.00 12.23 H new ATOM 0 HB3 LEU A 29 6.712 15.486 14.894 1.00 12.23 H new ATOM 0 HG LEU A 29 6.625 12.926 15.630 1.00 61.31 H new ATOM 0 HD11 LEU A 29 8.057 11.557 14.166 1.00 63.24 H new ATOM 0 HD12 LEU A 29 6.552 12.043 13.350 1.00 63.24 H new ATOM 0 HD13 LEU A 29 8.080 12.871 12.966 1.00 63.24 H new ATOM 0 HD21 LEU A 29 9.076 13.010 15.878 1.00 13.23 H new ATOM 0 HD22 LEU A 29 9.138 14.382 14.745 1.00 13.23 H new ATOM 0 HD23 LEU A 29 8.314 14.559 16.313 1.00 13.23 H new ATOM 439 N ALA A 30 4.115 16.478 13.233 1.00 35.10 N ATOM 440 CA ALA A 30 3.507 17.801 13.161 1.00 34.23 C ATOM 441 C ALA A 30 2.036 17.752 13.562 1.00 22.33 C ATOM 442 O ALA A 30 1.472 18.749 14.009 1.00 14.04 O ATOM 443 CB ALA A 30 3.655 18.374 11.760 1.00 54.32 C ATOM 0 H ALA A 30 4.399 16.095 12.331 1.00 35.10 H new ATOM 0 HA ALA A 30 4.027 18.451 13.865 1.00 34.23 H new ATOM 0 HB1 ALA A 30 3.197 19.362 11.721 1.00 54.32 H new ATOM 0 HB2 ALA A 30 4.713 18.455 11.510 1.00 54.32 H new ATOM 0 HB3 ALA A 30 3.162 17.717 11.044 1.00 54.32 H new ATOM 449 N ASN A 31 1.422 16.585 13.399 1.00 75.35 N ATOM 450 CA ASN A 31 0.016 16.406 13.743 1.00 55.54 C ATOM 451 C ASN A 31 -0.150 16.144 15.236 1.00 22.43 C ATOM 452 O ASN A 31 -0.318 15.001 15.661 1.00 4.45 O ATOM 453 CB ASN A 31 -0.585 15.250 12.940 1.00 3.23 C ATOM 454 CG ASN A 31 -2.088 15.375 12.783 1.00 61.31 C ATOM 455 OD1 ASN A 31 -2.820 15.475 13.767 1.00 32.45 O ATOM 456 ND2 ASN A 31 -2.555 15.369 11.540 1.00 41.12 N ATOM 0 H ASN A 31 1.876 15.749 13.031 1.00 75.35 H new ATOM 0 HA ASN A 31 -0.513 17.326 13.493 1.00 55.54 H new ATOM 0 HB2 ASN A 31 -0.121 15.216 11.954 1.00 3.23 H new ATOM 0 HB3 ASN A 31 -0.351 14.307 13.435 1.00 3.23 H new ATOM 0 HD21 ASN A 31 -3.558 15.449 11.372 1.00 41.12 H new ATOM 0 HD22 ASN A 31 -1.911 15.284 10.754 1.00 41.12 H new ATOM 463 N GLY A 32 -0.102 17.210 16.029 1.00 43.55 N ATOM 464 CA GLY A 32 -0.248 17.074 17.466 1.00 52.31 C ATOM 465 C GLY A 32 0.847 17.790 18.231 1.00 42.53 C ATOM 466 O GLY A 32 0.593 18.401 19.268 1.00 75.00 O ATOM 0 H GLY A 32 0.036 18.166 15.701 1.00 43.55 H new ATOM 0 HA2 GLY A 32 -1.217 17.471 17.769 1.00 52.31 H new ATOM 0 HA3 GLY A 32 -0.240 16.017 17.730 1.00 52.31 H new ATOM 470 N GLY A 33 2.072 17.715 17.718 1.00 32.42 N ATOM 471 CA GLY A 33 3.192 18.364 18.374 1.00 70.40 C ATOM 472 C GLY A 33 3.140 19.874 18.252 1.00 74.41 C ATOM 473 O GLY A 33 3.780 20.588 19.022 1.00 32.34 O ATOM 0 H GLY A 33 2.308 17.216 16.860 1.00 32.42 H new ATOM 0 HA2 GLY A 33 3.201 18.088 19.428 1.00 70.40 H new ATOM 0 HA3 GLY A 33 4.124 17.999 17.941 1.00 70.40 H new ATOM 477 N ASN A 34 2.376 20.361 17.280 1.00 52.04 N ATOM 478 CA ASN A 34 2.244 21.796 17.058 1.00 42.52 C ATOM 479 C ASN A 34 3.596 22.422 16.727 1.00 20.05 C ATOM 480 O ASN A 34 3.850 23.582 17.048 1.00 52.33 O ATOM 481 CB ASN A 34 1.645 22.472 18.293 1.00 24.32 C ATOM 482 CG ASN A 34 1.115 23.861 17.993 1.00 24.42 C ATOM 483 OD1 ASN A 34 1.839 24.850 18.102 1.00 44.31 O ATOM 484 ND2 ASN A 34 -0.155 23.940 17.614 1.00 63.45 N ATOM 0 H ASN A 34 1.839 19.783 16.634 1.00 52.04 H new ATOM 0 HA ASN A 34 1.576 21.947 16.210 1.00 42.52 H new ATOM 0 HB2 ASN A 34 0.837 21.855 18.685 1.00 24.32 H new ATOM 0 HB3 ASN A 34 2.404 22.536 19.073 1.00 24.32 H new ATOM 0 HD21 ASN A 34 -0.568 24.848 17.399 1.00 63.45 H new ATOM 0 HD22 ASN A 34 -0.718 23.093 17.537 1.00 63.45 H new ATOM 491 N GLY A 35 4.461 21.644 16.084 1.00 72.34 N ATOM 492 CA GLY A 35 5.776 22.138 15.720 1.00 52.31 C ATOM 493 C GLY A 35 5.942 22.295 14.221 1.00 1.45 C ATOM 494 O GLY A 35 6.504 21.424 13.557 1.00 14.01 O ATOM 0 H GLY A 35 4.274 20.680 15.808 1.00 72.34 H new ATOM 0 HA2 GLY A 35 5.946 23.100 16.204 1.00 52.31 H new ATOM 0 HA3 GLY A 35 6.535 21.453 16.097 1.00 52.31 H new ATOM 498 N PHE A 36 5.452 23.409 13.687 1.00 73.32 N ATOM 499 CA PHE A 36 5.546 23.676 12.256 1.00 24.13 C ATOM 500 C PHE A 36 6.874 24.346 11.915 1.00 63.51 C ATOM 501 O PHE A 36 6.955 25.569 11.806 1.00 14.11 O ATOM 502 CB PHE A 36 4.384 24.562 11.803 1.00 2.15 C ATOM 503 CG PHE A 36 3.040 23.908 11.949 1.00 13.52 C ATOM 504 CD1 PHE A 36 2.600 22.982 11.017 1.00 2.50 C ATOM 505 CD2 PHE A 36 2.215 24.220 13.018 1.00 3.52 C ATOM 506 CE1 PHE A 36 1.364 22.379 11.148 1.00 33.23 C ATOM 507 CE2 PHE A 36 0.978 23.620 13.155 1.00 21.20 C ATOM 508 CZ PHE A 36 0.551 22.699 12.218 1.00 23.23 C ATOM 0 H PHE A 36 4.986 24.141 14.223 1.00 73.32 H new ATOM 0 HA PHE A 36 5.493 22.723 11.729 1.00 24.13 H new ATOM 0 HB2 PHE A 36 4.395 25.486 12.382 1.00 2.15 H new ATOM 0 HB3 PHE A 36 4.533 24.838 10.759 1.00 2.15 H new ATOM 0 HD1 PHE A 36 3.231 22.729 10.178 1.00 2.50 H new ATOM 0 HD2 PHE A 36 2.543 24.941 13.753 1.00 3.52 H new ATOM 0 HE1 PHE A 36 1.034 21.658 10.415 1.00 33.23 H new ATOM 0 HE2 PHE A 36 0.346 23.871 13.994 1.00 21.20 H new ATOM 0 HZ PHE A 36 -0.416 22.230 12.322 1.00 23.23 H new ATOM 518 N TRP A 37 7.913 23.535 11.748 1.00 73.31 N ATOM 519 CA TRP A 37 9.238 24.048 11.419 1.00 11.05 C ATOM 520 C TRP A 37 9.459 24.058 9.911 1.00 42.30 C ATOM 521 O TRP A 37 10.402 23.447 9.407 1.00 34.22 O ATOM 522 CB TRP A 37 10.317 23.204 12.100 1.00 42.40 C ATOM 523 CG TRP A 37 10.085 23.015 13.569 1.00 42.34 C ATOM 524 CD1 TRP A 37 10.095 21.834 14.254 1.00 13.34 C ATOM 525 CD2 TRP A 37 9.807 24.038 14.531 1.00 44.20 C ATOM 526 NE1 TRP A 37 9.839 22.062 15.585 1.00 25.53 N ATOM 527 CE2 TRP A 37 9.661 23.405 15.781 1.00 54.41 C ATOM 528 CE3 TRP A 37 9.671 25.427 14.459 1.00 15.01 C ATOM 529 CZ2 TRP A 37 9.383 24.115 16.946 1.00 13.11 C ATOM 530 CZ3 TRP A 37 9.394 26.130 15.616 1.00 24.14 C ATOM 531 CH2 TRP A 37 9.254 25.474 16.847 1.00 73.25 C ATOM 0 H TRP A 37 7.863 22.520 11.835 1.00 73.31 H new ATOM 0 HA TRP A 37 9.305 25.073 11.783 1.00 11.05 H new ATOM 0 HB2 TRP A 37 10.362 22.227 11.618 1.00 42.40 H new ATOM 0 HB3 TRP A 37 11.287 23.678 11.951 1.00 42.40 H new ATOM 0 HD1 TRP A 37 10.277 20.864 13.815 1.00 13.34 H new ATOM 0 HE1 TRP A 37 9.790 21.346 16.310 1.00 25.53 H new ATOM 0 HE3 TRP A 37 9.780 25.942 13.516 1.00 15.01 H new ATOM 0 HZ2 TRP A 37 9.273 23.611 17.895 1.00 13.11 H new ATOM 0 HZ3 TRP A 37 9.283 27.203 15.571 1.00 24.14 H new ATOM 0 HH2 TRP A 37 9.040 26.052 17.734 1.00 73.25 H new TER 542 TRP A 37