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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 151:sc= -0.142 (180deg=-0.635) 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 X(o=0,f=-0.0094) USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.21 F(o=-0.85,f=-0.21) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 90:sc= 0.447 USER MOD Single : A 15 SER OG : rot 90:sc= -0.229 USER MOD Single : A 17 ASN : amide:sc= -2.16 K(o=-2.2,f=-3.1) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0312 X(o=-0.031,f=-0.11) USER MOD Single : A 31 ASN : amide:sc= -0.206 K(o=-0.21,f=-1.2) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.936 3.277 6.926 1.00 44.20 N ATOM 2 CA LYS A 1 1.855 3.038 5.819 1.00 22.44 C ATOM 3 C LYS A 1 2.281 1.574 5.773 1.00 72.42 C ATOM 4 O LYS A 1 3.472 1.264 5.749 1.00 43.04 O ATOM 5 CB LYS A 1 3.088 3.934 5.950 1.00 4.42 C ATOM 6 CG LYS A 1 3.753 4.252 4.622 1.00 52.31 C ATOM 7 CD LYS A 1 4.312 5.665 4.602 1.00 12.20 C ATOM 8 CE LYS A 1 4.232 6.277 3.212 1.00 74.23 C ATOM 9 NZ LYS A 1 2.823 6.429 2.753 1.00 1.32 N ATOM 0 H1 LYS A 1 0.660 4.280 6.938 1.00 44.20 H new ATOM 0 H2 LYS A 1 0.089 2.686 6.808 1.00 44.20 H new ATOM 0 H3 LYS A 1 1.403 3.036 7.823 1.00 44.20 H new ATOM 0 HA LYS A 1 1.336 3.278 4.891 1.00 22.44 H new ATOM 0 HB2 LYS A 1 2.799 4.867 6.435 1.00 4.42 H new ATOM 0 HB3 LYS A 1 3.813 3.447 6.602 1.00 4.42 H new ATOM 0 HG2 LYS A 1 4.557 3.539 4.437 1.00 52.31 H new ATOM 0 HG3 LYS A 1 3.030 4.134 3.815 1.00 52.31 H new ATOM 0 HD2 LYS A 1 3.759 6.286 5.306 1.00 12.20 H new ATOM 0 HD3 LYS A 1 5.350 5.652 4.936 1.00 12.20 H new ATOM 0 HE2 LYS A 1 4.720 7.252 3.216 1.00 74.23 H new ATOM 0 HE3 LYS A 1 4.778 5.650 2.507 1.00 74.23 H new ATOM 0 HZ1 LYS A 1 2.756 7.235 2.100 1.00 1.32 H new ATOM 0 HZ2 LYS A 1 2.522 5.562 2.265 1.00 1.32 H new ATOM 0 HZ3 LYS A 1 2.207 6.596 3.574 1.00 1.32 H new ATOM 23 N TYR A 2 1.300 0.678 5.759 1.00 24.51 N ATOM 24 CA TYR A 2 1.574 -0.754 5.716 1.00 30.02 C ATOM 25 C TYR A 2 1.761 -1.230 4.279 1.00 73.12 C ATOM 26 O TYR A 2 1.053 -2.122 3.811 1.00 34.43 O ATOM 27 CB TYR A 2 0.436 -1.532 6.379 1.00 20.11 C ATOM 28 CG TYR A 2 0.871 -2.853 6.972 1.00 30.05 C ATOM 29 CD1 TYR A 2 1.651 -2.898 8.121 1.00 22.11 C ATOM 30 CD2 TYR A 2 0.501 -4.056 6.385 1.00 74.44 C ATOM 31 CE1 TYR A 2 2.051 -4.103 8.666 1.00 44.30 C ATOM 32 CE2 TYR A 2 0.895 -5.266 6.923 1.00 11.24 C ATOM 33 CZ TYR A 2 1.671 -5.284 8.064 1.00 54.22 C ATOM 34 OH TYR A 2 2.066 -6.486 8.604 1.00 0.13 O ATOM 0 H TYR A 2 0.309 0.918 5.777 1.00 24.51 H new ATOM 0 HA TYR A 2 2.498 -0.938 6.263 1.00 30.02 H new ATOM 0 HB2 TYR A 2 -0.003 -0.918 7.165 1.00 20.11 H new ATOM 0 HB3 TYR A 2 -0.346 -1.714 5.642 1.00 20.11 H new ATOM 0 HD1 TYR A 2 1.950 -1.975 8.596 1.00 22.11 H new ATOM 0 HD2 TYR A 2 -0.106 -4.045 5.492 1.00 74.44 H new ATOM 0 HE1 TYR A 2 2.658 -4.120 9.559 1.00 44.30 H new ATOM 0 HE2 TYR A 2 0.598 -6.192 6.454 1.00 11.24 H new ATOM 0 HH TYR A 2 1.713 -7.221 8.060 1.00 0.13 H new ATOM 44 N TYR A 3 2.719 -0.629 3.583 1.00 3.44 N ATOM 45 CA TYR A 3 3.000 -0.989 2.199 1.00 54.45 C ATOM 46 C TYR A 3 4.449 -0.678 1.838 1.00 62.53 C ATOM 47 O TYR A 3 4.861 0.481 1.814 1.00 72.40 O ATOM 48 CB TYR A 3 2.056 -0.241 1.254 1.00 23.24 C ATOM 49 CG TYR A 3 0.748 -0.959 1.012 1.00 31.22 C ATOM 50 CD1 TYR A 3 0.717 -2.189 0.367 1.00 75.04 C ATOM 51 CD2 TYR A 3 -0.457 -0.408 1.430 1.00 12.12 C ATOM 52 CE1 TYR A 3 -0.477 -2.848 0.143 1.00 63.03 C ATOM 53 CE2 TYR A 3 -1.655 -1.061 1.212 1.00 51.51 C ATOM 54 CZ TYR A 3 -1.660 -2.280 0.567 1.00 3.13 C ATOM 55 OH TYR A 3 -2.850 -2.934 0.347 1.00 13.14 O ATOM 0 H TYR A 3 3.315 0.111 3.955 1.00 3.44 H new ATOM 0 HA TYR A 3 2.840 -2.062 2.090 1.00 54.45 H new ATOM 0 HB2 TYR A 3 1.848 0.746 1.668 1.00 23.24 H new ATOM 0 HB3 TYR A 3 2.558 -0.087 0.299 1.00 23.24 H new ATOM 0 HD1 TYR A 3 1.642 -2.638 0.035 1.00 75.04 H new ATOM 0 HD2 TYR A 3 -0.457 0.547 1.934 1.00 12.12 H new ATOM 0 HE1 TYR A 3 -0.484 -3.803 -0.362 1.00 63.03 H new ATOM 0 HE2 TYR A 3 -2.583 -0.619 1.545 1.00 51.51 H new ATOM 0 HH TYR A 3 -3.588 -2.400 0.708 1.00 13.14 H new ATOM 65 N GLY A 4 5.219 -1.725 1.556 1.00 22.43 N ATOM 66 CA GLY A 4 6.614 -1.546 1.200 1.00 44.53 C ATOM 67 C GLY A 4 7.189 -2.750 0.481 1.00 21.23 C ATOM 68 O GLY A 4 6.921 -2.962 -0.700 1.00 63.35 O ATOM 0 H GLY A 4 4.901 -2.694 1.568 1.00 22.43 H new ATOM 0 HA2 GLY A 4 6.713 -0.666 0.565 1.00 44.53 H new ATOM 0 HA3 GLY A 4 7.194 -1.355 2.103 1.00 44.53 H new ATOM 72 N ASN A 5 7.983 -3.540 1.196 1.00 22.54 N ATOM 73 CA ASN A 5 8.599 -4.729 0.619 1.00 65.33 C ATOM 74 C ASN A 5 9.277 -4.401 -0.708 1.00 3.40 C ATOM 75 O ASN A 5 9.238 -5.191 -1.650 1.00 13.11 O ATOM 76 CB ASN A 5 7.550 -5.823 0.411 1.00 63.40 C ATOM 77 CG ASN A 5 7.117 -6.464 1.715 1.00 15.34 C ATOM 78 OD1 ASN A 5 7.922 -7.075 2.417 1.00 31.44 O ATOM 79 ND2 ASN A 5 5.838 -6.326 2.046 1.00 53.44 N ATOM 0 H ASN A 5 8.215 -3.378 2.176 1.00 22.54 H new ATOM 0 HA ASN A 5 9.357 -5.089 1.315 1.00 65.33 H new ATOM 0 HB2 ASN A 5 6.679 -5.398 -0.088 1.00 63.40 H new ATOM 0 HB3 ASN A 5 7.954 -6.589 -0.251 1.00 63.40 H new ATOM 0 HD21 ASN A 5 5.488 -6.735 2.913 1.00 53.44 H new ATOM 0 HD22 ASN A 5 5.205 -5.811 1.434 1.00 53.44 H new ATOM 86 N GLY A 6 9.900 -3.228 -0.774 1.00 0.43 N ATOM 87 CA GLY A 6 10.578 -2.815 -1.989 1.00 2.25 C ATOM 88 C GLY A 6 11.925 -3.489 -2.159 1.00 31.44 C ATOM 89 O GLY A 6 12.963 -2.906 -1.847 1.00 64.22 O ATOM 0 H GLY A 6 9.947 -2.556 -0.008 1.00 0.43 H new ATOM 0 HA2 GLY A 6 9.949 -3.045 -2.849 1.00 2.25 H new ATOM 0 HA3 GLY A 6 10.715 -1.734 -1.975 1.00 2.25 H new ATOM 93 N VAL A 7 11.909 -4.723 -2.653 1.00 32.32 N ATOM 94 CA VAL A 7 13.138 -5.479 -2.863 1.00 50.32 C ATOM 95 C VAL A 7 13.988 -4.850 -3.961 1.00 62.15 C ATOM 96 O VAL A 7 15.213 -4.781 -3.851 1.00 73.40 O ATOM 97 CB VAL A 7 12.840 -6.943 -3.235 1.00 30.43 C ATOM 98 CG1 VAL A 7 12.179 -7.666 -2.071 1.00 2.03 C ATOM 99 CG2 VAL A 7 11.967 -7.010 -4.479 1.00 22.11 C ATOM 0 H VAL A 7 11.058 -5.221 -2.915 1.00 32.32 H new ATOM 0 HA VAL A 7 13.689 -5.456 -1.923 1.00 50.32 H new ATOM 0 HB VAL A 7 13.784 -7.443 -3.454 1.00 30.43 H new ATOM 0 HG11 VAL A 7 11.976 -8.699 -2.353 1.00 2.03 H new ATOM 0 HG12 VAL A 7 12.844 -7.649 -1.207 1.00 2.03 H new ATOM 0 HG13 VAL A 7 11.243 -7.168 -1.818 1.00 2.03 H new ATOM 0 HG21 VAL A 7 11.767 -8.052 -4.727 1.00 22.11 H new ATOM 0 HG22 VAL A 7 11.025 -6.494 -4.291 1.00 22.11 H new ATOM 0 HG23 VAL A 7 12.483 -6.532 -5.312 1.00 22.11 H new ATOM 109 N HIS A 8 13.331 -4.392 -5.022 1.00 13.51 N ATOM 110 CA HIS A 8 14.026 -3.767 -6.141 1.00 43.33 C ATOM 111 C HIS A 8 14.537 -2.381 -5.758 1.00 53.24 C ATOM 112 O HIS A 8 15.569 -1.929 -6.255 1.00 43.23 O ATOM 113 CB HIS A 8 13.099 -3.665 -7.353 1.00 11.34 C ATOM 114 CG HIS A 8 12.857 -4.976 -8.034 1.00 32.42 C ATOM 115 ND1 HIS A 8 11.968 -5.962 -7.767 1.00 73.25 N flip ATOM 116 CD2 HIS A 8 13.578 -5.399 -9.130 1.00 1.12 C flip ATOM 117 CE1 HIS A 8 12.165 -6.951 -8.698 1.00 31.33 C flip ATOM 118 NE2 HIS A 8 13.142 -6.587 -9.510 1.00 65.42 N flip ATOM 0 H HIS A 8 12.318 -4.442 -5.130 1.00 13.51 H new ATOM 0 HA HIS A 8 14.881 -4.392 -6.399 1.00 43.33 H new ATOM 0 HB2 HIS A 8 12.143 -3.248 -7.035 1.00 11.34 H new ATOM 0 HB3 HIS A 8 13.528 -2.966 -8.071 1.00 11.34 H new ATOM 0 HD2 HIS A 8 14.375 -4.846 -9.604 1.00 1.12 H new ATOM 0 HE1 HIS A 8 11.611 -7.876 -8.757 1.00 31.33 H new ATOM 0 HE2 HIS A 8 13.499 -7.130 -10.296 1.00 65.42 H new ATOM 126 N LEU A 9 13.807 -1.711 -4.873 1.00 41.34 N ATOM 127 CA LEU A 9 14.185 -0.375 -4.424 1.00 65.41 C ATOM 128 C LEU A 9 15.531 -0.403 -3.706 1.00 62.34 C ATOM 129 O LEU A 9 16.221 0.613 -3.616 1.00 52.03 O ATOM 130 CB LEU A 9 13.112 0.195 -3.496 1.00 55.32 C ATOM 131 CG LEU A 9 13.546 1.356 -2.600 1.00 63.41 C ATOM 132 CD1 LEU A 9 12.391 2.319 -2.377 1.00 3.40 C ATOM 133 CD2 LEU A 9 14.073 0.834 -1.271 1.00 11.51 C ATOM 0 H LEU A 9 12.950 -2.071 -4.452 1.00 41.34 H new ATOM 0 HA LEU A 9 14.275 0.265 -5.302 1.00 65.41 H new ATOM 0 HB2 LEU A 9 12.272 0.528 -4.106 1.00 55.32 H new ATOM 0 HB3 LEU A 9 12.745 -0.611 -2.860 1.00 55.32 H new ATOM 0 HG LEU A 9 14.350 1.896 -3.100 1.00 63.41 H new ATOM 0 HD11 LEU A 9 12.719 3.138 -1.737 1.00 3.40 H new ATOM 0 HD12 LEU A 9 12.059 2.718 -3.336 1.00 3.40 H new ATOM 0 HD13 LEU A 9 11.566 1.792 -1.898 1.00 3.40 H new ATOM 0 HD21 LEU A 9 14.378 1.673 -0.645 1.00 11.51 H new ATOM 0 HD22 LEU A 9 13.289 0.270 -0.765 1.00 11.51 H new ATOM 0 HD23 LEU A 9 14.930 0.185 -1.449 1.00 11.51 H new ATOM 145 N THR A 10 15.901 -1.575 -3.198 1.00 51.20 N ATOM 146 CA THR A 10 17.164 -1.736 -2.489 1.00 42.04 C ATOM 147 C THR A 10 18.349 -1.601 -3.439 1.00 54.35 C ATOM 148 O THR A 10 19.175 -0.700 -3.294 1.00 2.01 O ATOM 149 CB THR A 10 17.241 -3.102 -1.782 1.00 63.22 C ATOM 150 OG1 THR A 10 16.073 -3.305 -0.979 1.00 41.13 O ATOM 151 CG2 THR A 10 18.484 -3.190 -0.910 1.00 22.45 C ATOM 0 H THR A 10 15.343 -2.426 -3.265 1.00 51.20 H new ATOM 0 HA THR A 10 17.209 -0.945 -1.741 1.00 42.04 H new ATOM 0 HB THR A 10 17.296 -3.879 -2.545 1.00 63.22 H new ATOM 0 HG1 THR A 10 16.129 -4.177 -0.534 1.00 41.13 H new ATOM 0 HG21 THR A 10 18.517 -4.163 -0.421 1.00 22.45 H new ATOM 0 HG22 THR A 10 19.372 -3.065 -1.529 1.00 22.45 H new ATOM 0 HG23 THR A 10 18.455 -2.405 -0.154 1.00 22.45 H new ATOM 159 N LYS A 11 18.425 -2.501 -4.414 1.00 4.03 N ATOM 160 CA LYS A 11 19.508 -2.482 -5.390 1.00 51.34 C ATOM 161 C LYS A 11 19.380 -1.279 -6.320 1.00 64.43 C ATOM 162 O LYS A 11 20.377 -0.772 -6.834 1.00 41.13 O ATOM 163 CB LYS A 11 19.507 -3.775 -6.208 1.00 63.15 C ATOM 164 CG LYS A 11 20.041 -4.976 -5.447 1.00 73.45 C ATOM 165 CD LYS A 11 19.930 -6.250 -6.268 1.00 71.51 C ATOM 166 CE LYS A 11 20.045 -7.489 -5.393 1.00 31.03 C ATOM 167 NZ LYS A 11 20.415 -8.695 -6.184 1.00 72.10 N ATOM 0 H LYS A 11 17.749 -3.253 -4.549 1.00 4.03 H new ATOM 0 HA LYS A 11 20.451 -2.403 -4.849 1.00 51.34 H new ATOM 0 HB2 LYS A 11 18.489 -3.987 -6.536 1.00 63.15 H new ATOM 0 HB3 LYS A 11 20.108 -3.628 -7.106 1.00 63.15 H new ATOM 0 HG2 LYS A 11 21.084 -4.804 -5.179 1.00 73.45 H new ATOM 0 HG3 LYS A 11 19.488 -5.093 -4.515 1.00 73.45 H new ATOM 0 HD2 LYS A 11 18.976 -6.263 -6.795 1.00 71.51 H new ATOM 0 HD3 LYS A 11 20.713 -6.265 -7.026 1.00 71.51 H new ATOM 0 HE2 LYS A 11 20.794 -7.319 -4.619 1.00 31.03 H new ATOM 0 HE3 LYS A 11 19.096 -7.665 -4.886 1.00 31.03 H new ATOM 0 HZ1 LYS A 11 20.483 -9.518 -5.551 1.00 72.10 H new ATOM 0 HZ2 LYS A 11 19.688 -8.873 -6.906 1.00 72.10 H new ATOM 0 HZ3 LYS A 11 21.333 -8.538 -6.648 1.00 72.10 H new ATOM 181 N SER A 12 18.148 -0.828 -6.531 1.00 1.11 N ATOM 182 CA SER A 12 17.891 0.314 -7.401 1.00 34.31 C ATOM 183 C SER A 12 18.526 1.581 -6.837 1.00 22.21 C ATOM 184 O SER A 12 18.831 2.517 -7.574 1.00 63.04 O ATOM 185 CB SER A 12 16.385 0.519 -7.576 1.00 14.24 C ATOM 186 OG SER A 12 15.863 -0.348 -8.568 1.00 4.30 O ATOM 0 H SER A 12 17.312 -1.236 -6.112 1.00 1.11 H new ATOM 0 HA SER A 12 18.338 0.107 -8.373 1.00 34.31 H new ATOM 0 HB2 SER A 12 15.878 0.339 -6.628 1.00 14.24 H new ATOM 0 HB3 SER A 12 16.186 1.554 -7.852 1.00 14.24 H new ATOM 0 HG SER A 12 15.579 -1.188 -8.151 1.00 4.30 H new ATOM 192 N GLY A 13 18.723 1.602 -5.522 1.00 12.10 N ATOM 193 CA GLY A 13 19.321 2.758 -4.880 1.00 13.20 C ATOM 194 C GLY A 13 18.814 2.963 -3.466 1.00 55.23 C ATOM 195 O GLY A 13 18.232 4.003 -3.152 1.00 24.32 O ATOM 0 H GLY A 13 18.479 0.839 -4.890 1.00 12.10 H new ATOM 0 HA2 GLY A 13 20.404 2.639 -4.861 1.00 13.20 H new ATOM 0 HA3 GLY A 13 19.109 3.649 -5.472 1.00 13.20 H new ATOM 199 N LEU A 14 19.031 1.970 -2.612 1.00 24.14 N ATOM 200 CA LEU A 14 18.591 2.045 -1.223 1.00 33.10 C ATOM 201 C LEU A 14 19.146 3.292 -0.542 1.00 23.41 C ATOM 202 O LEU A 14 18.562 3.801 0.414 1.00 11.40 O ATOM 203 CB LEU A 14 19.030 0.794 -0.460 1.00 11.34 C ATOM 204 CG LEU A 14 20.485 0.771 0.010 1.00 11.01 C ATOM 205 CD1 LEU A 14 20.722 -0.396 0.956 1.00 60.34 C ATOM 206 CD2 LEU A 14 21.429 0.695 -1.181 1.00 52.11 C ATOM 0 H LEU A 14 19.509 1.103 -2.856 1.00 24.14 H new ATOM 0 HA LEU A 14 17.503 2.104 -1.215 1.00 33.10 H new ATOM 0 HB2 LEU A 14 18.386 0.680 0.412 1.00 11.34 H new ATOM 0 HB3 LEU A 14 18.861 -0.074 -1.097 1.00 11.34 H new ATOM 0 HG LEU A 14 20.687 1.696 0.550 1.00 11.01 H new ATOM 0 HD11 LEU A 14 21.763 -0.396 1.280 1.00 60.34 H new ATOM 0 HD12 LEU A 14 20.071 -0.298 1.825 1.00 60.34 H new ATOM 0 HD13 LEU A 14 20.502 -1.332 0.442 1.00 60.34 H new ATOM 0 HD21 LEU A 14 22.460 0.680 -0.828 1.00 52.11 H new ATOM 0 HD22 LEU A 14 21.226 -0.213 -1.749 1.00 52.11 H new ATOM 0 HD23 LEU A 14 21.278 1.564 -1.821 1.00 52.11 H new ATOM 218 N SER A 15 20.277 3.779 -1.042 1.00 63.42 N ATOM 219 CA SER A 15 20.913 4.965 -0.481 1.00 51.01 C ATOM 220 C SER A 15 20.108 6.219 -0.810 1.00 4.14 C ATOM 221 O SER A 15 19.739 6.985 0.081 1.00 71.41 O ATOM 222 CB SER A 15 22.340 5.106 -1.015 1.00 54.14 C ATOM 223 OG SER A 15 22.341 5.321 -2.416 1.00 73.01 O ATOM 0 H SER A 15 20.772 3.370 -1.835 1.00 63.42 H new ATOM 0 HA SER A 15 20.949 4.850 0.602 1.00 51.01 H new ATOM 0 HB2 SER A 15 22.838 5.937 -0.516 1.00 54.14 H new ATOM 0 HB3 SER A 15 22.910 4.207 -0.781 1.00 54.14 H new ATOM 0 HG SER A 15 22.302 6.283 -2.599 1.00 73.01 H new ATOM 229 N VAL A 16 19.841 6.423 -2.096 1.00 34.34 N ATOM 230 CA VAL A 16 19.079 7.583 -2.544 1.00 21.44 C ATOM 231 C VAL A 16 17.620 7.481 -2.114 1.00 11.52 C ATOM 232 O VAL A 16 16.955 8.493 -1.897 1.00 12.30 O ATOM 233 CB VAL A 16 19.142 7.738 -4.075 1.00 3.34 C ATOM 234 CG1 VAL A 16 18.502 6.541 -4.760 1.00 63.21 C ATOM 235 CG2 VAL A 16 18.470 9.033 -4.506 1.00 74.43 C ATOM 0 H VAL A 16 20.141 5.800 -2.846 1.00 34.34 H new ATOM 0 HA VAL A 16 19.532 8.459 -2.079 1.00 21.44 H new ATOM 0 HB VAL A 16 20.189 7.780 -4.376 1.00 3.34 H new ATOM 0 HG11 VAL A 16 18.556 6.669 -5.841 1.00 63.21 H new ATOM 0 HG12 VAL A 16 19.032 5.632 -4.475 1.00 63.21 H new ATOM 0 HG13 VAL A 16 17.458 6.463 -4.456 1.00 63.21 H new ATOM 0 HG21 VAL A 16 18.523 9.127 -5.591 1.00 74.43 H new ATOM 0 HG22 VAL A 16 17.426 9.023 -4.194 1.00 74.43 H new ATOM 0 HG23 VAL A 16 18.979 9.879 -4.043 1.00 74.43 H new ATOM 245 N ASN A 17 17.128 6.253 -1.992 1.00 64.41 N ATOM 246 CA ASN A 17 15.747 6.019 -1.588 1.00 31.42 C ATOM 247 C ASN A 17 15.547 6.355 -0.113 1.00 41.02 C ATOM 248 O ASN A 17 14.442 6.692 0.313 1.00 45.43 O ATOM 249 CB ASN A 17 15.357 4.562 -1.847 1.00 64.14 C ATOM 250 CG ASN A 17 14.765 4.359 -3.228 1.00 55.34 C ATOM 251 OD1 ASN A 17 13.615 4.719 -3.481 1.00 74.14 O ATOM 252 ND2 ASN A 17 15.549 3.780 -4.130 1.00 2.32 N ATOM 0 H ASN A 17 17.666 5.404 -2.167 1.00 64.41 H new ATOM 0 HA ASN A 17 15.106 6.671 -2.182 1.00 31.42 H new ATOM 0 HB2 ASN A 17 16.236 3.928 -1.735 1.00 64.14 H new ATOM 0 HB3 ASN A 17 14.636 4.243 -1.095 1.00 64.14 H new ATOM 0 HD21 ASN A 17 15.204 3.618 -5.076 1.00 2.32 H new ATOM 0 HD22 ASN A 17 16.496 3.498 -3.877 1.00 2.32 H new ATOM 259 N TRP A 18 16.623 6.261 0.660 1.00 13.20 N ATOM 260 CA TRP A 18 16.566 6.556 2.087 1.00 11.33 C ATOM 261 C TRP A 18 16.156 8.005 2.328 1.00 50.02 C ATOM 262 O TRP A 18 15.199 8.277 3.052 1.00 43.33 O ATOM 263 CB TRP A 18 17.922 6.282 2.740 1.00 34.21 C ATOM 264 CG TRP A 18 17.898 6.406 4.234 1.00 73.34 C ATOM 265 CD1 TRP A 18 17.903 7.562 4.960 1.00 15.02 C ATOM 266 CD2 TRP A 18 17.867 5.334 5.182 1.00 23.40 C ATOM 267 NE1 TRP A 18 17.877 7.273 6.303 1.00 11.34 N ATOM 268 CE2 TRP A 18 17.854 5.913 6.466 1.00 41.42 C ATOM 269 CE3 TRP A 18 17.848 3.941 5.072 1.00 73.30 C ATOM 270 CZ2 TRP A 18 17.824 5.147 7.628 1.00 54.21 C ATOM 271 CZ3 TRP A 18 17.818 3.182 6.226 1.00 32.33 C ATOM 272 CH2 TRP A 18 17.805 3.786 7.491 1.00 62.24 C ATOM 0 H TRP A 18 17.545 5.983 0.323 1.00 13.20 H new ATOM 0 HA TRP A 18 15.816 5.906 2.537 1.00 11.33 H new ATOM 0 HB2 TRP A 18 18.250 5.278 2.471 1.00 34.21 H new ATOM 0 HB3 TRP A 18 18.658 6.977 2.337 1.00 34.21 H new ATOM 0 HD1 TRP A 18 17.924 8.557 4.541 1.00 15.02 H new ATOM 0 HE1 TRP A 18 17.875 7.960 7.057 1.00 11.34 H new ATOM 0 HE3 TRP A 18 17.857 3.466 4.102 1.00 73.30 H new ATOM 0 HZ2 TRP A 18 17.816 5.611 8.603 1.00 54.21 H new ATOM 0 HZ3 TRP A 18 17.804 2.105 6.152 1.00 32.33 H new ATOM 0 HH2 TRP A 18 17.779 3.165 8.374 1.00 62.24 H new ATOM 283 N GLY A 19 16.886 8.932 1.715 1.00 5.03 N ATOM 284 CA GLY A 19 16.582 10.342 1.876 1.00 63.10 C ATOM 285 C GLY A 19 15.159 10.677 1.477 1.00 11.11 C ATOM 286 O GLY A 19 14.486 11.454 2.153 1.00 54.54 O ATOM 0 H GLY A 19 17.682 8.732 1.110 1.00 5.03 H new ATOM 0 HA2 GLY A 19 16.742 10.629 2.915 1.00 63.10 H new ATOM 0 HA3 GLY A 19 17.273 10.931 1.273 1.00 63.10 H new ATOM 290 N GLU A 20 14.701 10.090 0.376 1.00 53.33 N ATOM 291 CA GLU A 20 13.349 10.334 -0.113 1.00 35.13 C ATOM 292 C GLU A 20 12.310 9.846 0.894 1.00 44.51 C ATOM 293 O GLU A 20 11.261 10.465 1.068 1.00 72.12 O ATOM 294 CB GLU A 20 13.136 9.638 -1.459 1.00 14.41 C ATOM 295 CG GLU A 20 13.899 10.282 -2.604 1.00 62.00 C ATOM 296 CD GLU A 20 13.168 11.471 -3.197 1.00 64.23 C ATOM 297 OE1 GLU A 20 12.726 12.343 -2.422 1.00 12.44 O ATOM 298 OE2 GLU A 20 13.040 11.528 -4.438 1.00 55.13 O ATOM 0 H GLU A 20 15.246 9.443 -0.194 1.00 53.33 H new ATOM 0 HA GLU A 20 13.226 11.409 -0.244 1.00 35.13 H new ATOM 0 HB2 GLU A 20 13.441 8.595 -1.372 1.00 14.41 H new ATOM 0 HB3 GLU A 20 12.072 9.641 -1.696 1.00 14.41 H new ATOM 0 HG2 GLU A 20 14.878 10.603 -2.248 1.00 62.00 H new ATOM 0 HG3 GLU A 20 14.071 9.540 -3.384 1.00 62.00 H new ATOM 305 N ALA A 21 12.612 8.733 1.554 1.00 71.13 N ATOM 306 CA ALA A 21 11.707 8.163 2.544 1.00 73.44 C ATOM 307 C ALA A 21 11.598 9.062 3.770 1.00 20.35 C ATOM 308 O ALA A 21 10.553 9.120 4.419 1.00 41.30 O ATOM 309 CB ALA A 21 12.173 6.771 2.946 1.00 43.51 C ATOM 0 H ALA A 21 13.476 8.208 1.421 1.00 71.13 H new ATOM 0 HA ALA A 21 10.717 8.086 2.094 1.00 73.44 H new ATOM 0 HB1 ALA A 21 11.488 6.357 3.686 1.00 43.51 H new ATOM 0 HB2 ALA A 21 12.191 6.126 2.068 1.00 43.51 H new ATOM 0 HB3 ALA A 21 13.174 6.832 3.373 1.00 43.51 H new ATOM 315 N PHE A 22 12.684 9.760 4.084 1.00 11.43 N ATOM 316 CA PHE A 22 12.711 10.656 5.235 1.00 31.41 C ATOM 317 C PHE A 22 11.803 11.861 5.008 1.00 21.10 C ATOM 318 O PHE A 22 10.935 12.161 5.827 1.00 34.53 O ATOM 319 CB PHE A 22 14.141 11.125 5.510 1.00 62.33 C ATOM 320 CG PHE A 22 14.334 11.682 6.891 1.00 45.10 C ATOM 321 CD1 PHE A 22 14.199 10.870 8.005 1.00 31.23 C ATOM 322 CD2 PHE A 22 14.652 13.018 7.075 1.00 3.11 C ATOM 323 CE1 PHE A 22 14.375 11.381 9.277 1.00 25.54 C ATOM 324 CE2 PHE A 22 14.830 13.534 8.345 1.00 45.31 C ATOM 325 CZ PHE A 22 14.693 12.714 9.447 1.00 12.04 C ATOM 0 H PHE A 22 13.557 9.723 3.558 1.00 11.43 H new ATOM 0 HA PHE A 22 12.344 10.105 6.101 1.00 31.41 H new ATOM 0 HB2 PHE A 22 14.824 10.287 5.366 1.00 62.33 H new ATOM 0 HB3 PHE A 22 14.412 11.886 4.779 1.00 62.33 H new ATOM 0 HD1 PHE A 22 13.953 9.826 7.878 1.00 31.23 H new ATOM 0 HD2 PHE A 22 14.762 13.664 6.216 1.00 3.11 H new ATOM 0 HE1 PHE A 22 14.264 10.738 10.138 1.00 25.54 H new ATOM 0 HE2 PHE A 22 15.076 14.578 8.475 1.00 45.31 H new ATOM 0 HZ PHE A 22 14.834 13.114 10.440 1.00 12.04 H new ATOM 335 N SER A 23 12.011 12.549 3.890 1.00 65.31 N ATOM 336 CA SER A 23 11.216 13.724 3.556 1.00 14.10 C ATOM 337 C SER A 23 9.725 13.404 3.609 1.00 71.32 C ATOM 338 O SER A 23 8.901 14.275 3.886 1.00 21.23 O ATOM 339 CB SER A 23 11.589 14.241 2.165 1.00 31.42 C ATOM 340 OG SER A 23 11.121 15.564 1.970 1.00 21.11 O ATOM 0 H SER A 23 12.724 12.312 3.200 1.00 65.31 H new ATOM 0 HA SER A 23 11.431 14.498 4.293 1.00 14.10 H new ATOM 0 HB2 SER A 23 12.672 14.213 2.042 1.00 31.42 H new ATOM 0 HB3 SER A 23 11.164 13.586 1.404 1.00 31.42 H new ATOM 0 HG SER A 23 11.373 15.872 1.074 1.00 21.11 H new ATOM 346 N ALA A 24 9.386 12.147 3.340 1.00 24.02 N ATOM 347 CA ALA A 24 7.996 11.710 3.359 1.00 60.33 C ATOM 348 C ALA A 24 7.336 12.036 4.694 1.00 55.33 C ATOM 349 O ALA A 24 6.136 12.303 4.755 1.00 2.12 O ATOM 350 CB ALA A 24 7.908 10.217 3.075 1.00 3.43 C ATOM 0 H ALA A 24 10.055 11.414 3.106 1.00 24.02 H new ATOM 0 HA ALA A 24 7.461 12.250 2.578 1.00 60.33 H new ATOM 0 HB1 ALA A 24 6.864 9.904 3.092 1.00 3.43 H new ATOM 0 HB2 ALA A 24 8.333 10.008 2.093 1.00 3.43 H new ATOM 0 HB3 ALA A 24 8.464 9.669 3.836 1.00 3.43 H new ATOM 356 N GLY A 25 8.127 12.013 5.762 1.00 70.30 N ATOM 357 CA GLY A 25 7.601 12.307 7.082 1.00 55.31 C ATOM 358 C GLY A 25 7.460 13.796 7.331 1.00 70.10 C ATOM 359 O GLY A 25 6.480 14.243 7.927 1.00 3.24 O ATOM 0 H GLY A 25 9.123 11.796 5.737 1.00 70.30 H new ATOM 0 HA2 GLY A 25 6.628 11.829 7.197 1.00 55.31 H new ATOM 0 HA3 GLY A 25 8.259 11.876 7.836 1.00 55.31 H new ATOM 363 N VAL A 26 8.443 14.566 6.875 1.00 54.13 N ATOM 364 CA VAL A 26 8.425 16.013 7.052 1.00 53.23 C ATOM 365 C VAL A 26 7.156 16.623 6.465 1.00 25.01 C ATOM 366 O VAL A 26 6.628 17.606 6.987 1.00 62.52 O ATOM 367 CB VAL A 26 9.651 16.674 6.394 1.00 14.32 C ATOM 368 CG1 VAL A 26 9.600 18.185 6.566 1.00 34.35 C ATOM 369 CG2 VAL A 26 10.937 16.106 6.975 1.00 50.44 C ATOM 0 H VAL A 26 9.262 14.212 6.380 1.00 54.13 H new ATOM 0 HA VAL A 26 8.452 16.201 8.125 1.00 53.23 H new ATOM 0 HB VAL A 26 9.632 16.453 5.327 1.00 14.32 H new ATOM 0 HG11 VAL A 26 10.474 18.635 6.095 1.00 34.35 H new ATOM 0 HG12 VAL A 26 8.695 18.574 6.099 1.00 34.35 H new ATOM 0 HG13 VAL A 26 9.594 18.430 7.628 1.00 34.35 H new ATOM 0 HG21 VAL A 26 11.793 16.584 6.499 1.00 50.44 H new ATOM 0 HG22 VAL A 26 10.966 16.295 8.048 1.00 50.44 H new ATOM 0 HG23 VAL A 26 10.974 15.032 6.795 1.00 50.44 H new ATOM 379 N HIS A 27 6.672 16.034 5.377 1.00 74.52 N ATOM 380 CA HIS A 27 5.463 16.518 4.719 1.00 44.21 C ATOM 381 C HIS A 27 4.249 16.364 5.630 1.00 5.12 C ATOM 382 O HIS A 27 3.406 17.257 5.713 1.00 41.20 O ATOM 383 CB HIS A 27 5.232 15.763 3.410 1.00 61.31 C ATOM 384 CG HIS A 27 4.286 16.455 2.478 1.00 40.12 C ATOM 385 ND1 HIS A 27 4.394 17.790 2.150 1.00 4.23 N ATOM 386 CD2 HIS A 27 3.211 15.989 1.801 1.00 54.23 C ATOM 387 CE1 HIS A 27 3.426 18.116 1.313 1.00 35.04 C ATOM 388 NE2 HIS A 27 2.693 17.041 1.085 1.00 63.32 N ATOM 0 H HIS A 27 7.098 15.221 4.932 1.00 74.52 H new ATOM 0 HA HIS A 27 5.598 17.577 4.500 1.00 44.21 H new ATOM 0 HB2 HIS A 27 6.189 15.624 2.906 1.00 61.31 H new ATOM 0 HB3 HIS A 27 4.844 14.770 3.637 1.00 61.31 H new ATOM 0 HD2 HIS A 27 2.831 14.978 1.820 1.00 54.23 H new ATOM 0 HE1 HIS A 27 3.262 19.095 0.887 1.00 35.04 H new ATOM 0 HE2 HIS A 27 1.876 16.999 0.476 1.00 63.32 H new ATOM 396 N ARG A 28 4.168 15.226 6.311 1.00 34.13 N ATOM 397 CA ARG A 28 3.056 14.954 7.215 1.00 51.53 C ATOM 398 C ARG A 28 3.076 15.911 8.404 1.00 74.33 C ATOM 399 O ARG A 28 2.027 16.336 8.890 1.00 73.50 O ATOM 400 CB ARG A 28 3.114 13.508 7.709 1.00 22.11 C ATOM 401 CG ARG A 28 1.751 12.920 8.034 1.00 72.22 C ATOM 402 CD ARG A 28 1.875 11.550 8.683 1.00 0.42 C ATOM 403 NE ARG A 28 0.574 11.000 9.052 1.00 32.52 N ATOM 404 CZ ARG A 28 -0.246 10.410 8.189 1.00 12.12 C ATOM 405 NH1 ARG A 28 0.099 10.295 6.914 1.00 11.32 N ATOM 406 NH2 ARG A 28 -1.414 9.933 8.601 1.00 0.53 N ATOM 0 H ARG A 28 4.859 14.477 6.254 1.00 34.13 H new ATOM 0 HA ARG A 28 2.127 15.105 6.664 1.00 51.53 H new ATOM 0 HB2 ARG A 28 3.594 12.892 6.948 1.00 22.11 H new ATOM 0 HB3 ARG A 28 3.742 13.462 8.599 1.00 22.11 H new ATOM 0 HG2 ARG A 28 1.213 13.593 8.702 1.00 72.22 H new ATOM 0 HG3 ARG A 28 1.161 12.839 7.121 1.00 72.22 H new ATOM 0 HD2 ARG A 28 2.376 10.867 7.996 1.00 0.42 H new ATOM 0 HD3 ARG A 28 2.502 11.625 9.571 1.00 0.42 H new ATOM 0 HE ARG A 28 0.278 11.073 10.026 1.00 32.52 H new ATOM 0 HH11 ARG A 28 0.996 10.660 6.593 1.00 11.32 H new ATOM 0 HH12 ARG A 28 -0.532 9.842 6.254 1.00 11.32 H new ATOM 0 HH21 ARG A 28 -1.683 10.019 9.581 1.00 0.53 H new ATOM 0 HH22 ARG A 28 -2.043 9.480 7.938 1.00 0.53 H new ATOM 420 N LEU A 29 4.275 16.245 8.867 1.00 13.14 N ATOM 421 CA LEU A 29 4.432 17.151 10.000 1.00 52.00 C ATOM 422 C LEU A 29 3.931 18.549 9.652 1.00 1.23 C ATOM 423 O LEU A 29 3.251 19.192 10.452 1.00 43.35 O ATOM 424 CB LEU A 29 5.899 17.214 10.428 1.00 11.13 C ATOM 425 CG LEU A 29 6.353 16.148 11.426 1.00 2.53 C ATOM 426 CD1 LEU A 29 7.852 15.917 11.315 1.00 42.21 C ATOM 427 CD2 LEU A 29 5.978 16.552 12.845 1.00 71.32 C ATOM 0 H LEU A 29 5.153 15.903 8.476 1.00 13.14 H new ATOM 0 HA LEU A 29 3.835 16.767 10.827 1.00 52.00 H new ATOM 0 HB2 LEU A 29 6.521 17.136 9.536 1.00 11.13 H new ATOM 0 HB3 LEU A 29 6.088 18.195 10.864 1.00 11.13 H new ATOM 0 HG LEU A 29 5.843 15.214 11.188 1.00 2.53 H new ATOM 0 HD11 LEU A 29 8.157 15.155 12.033 1.00 42.21 H new ATOM 0 HD12 LEU A 29 8.095 15.583 10.306 1.00 42.21 H new ATOM 0 HD13 LEU A 29 8.380 16.847 11.526 1.00 42.21 H new ATOM 0 HD21 LEU A 29 6.309 15.782 13.542 1.00 71.32 H new ATOM 0 HD22 LEU A 29 6.460 17.498 13.094 1.00 71.32 H new ATOM 0 HD23 LEU A 29 4.896 16.666 12.917 1.00 71.32 H new ATOM 439 N ALA A 30 4.270 19.013 8.454 1.00 63.31 N ATOM 440 CA ALA A 30 3.852 20.333 7.999 1.00 73.44 C ATOM 441 C ALA A 30 2.336 20.407 7.849 1.00 31.43 C ATOM 442 O ALA A 30 1.745 21.482 7.943 1.00 65.32 O ATOM 443 CB ALA A 30 4.531 20.677 6.681 1.00 22.45 C ATOM 0 H ALA A 30 4.833 18.494 7.781 1.00 63.31 H new ATOM 0 HA ALA A 30 4.153 21.062 8.752 1.00 73.44 H new ATOM 0 HB1 ALA A 30 4.209 21.666 6.353 1.00 22.45 H new ATOM 0 HB2 ALA A 30 5.612 20.674 6.817 1.00 22.45 H new ATOM 0 HB3 ALA A 30 4.258 19.938 5.927 1.00 22.45 H new ATOM 449 N ASN A 31 1.712 19.256 7.616 1.00 41.41 N ATOM 450 CA ASN A 31 0.264 19.192 7.452 1.00 23.31 C ATOM 451 C ASN A 31 -0.434 19.121 8.807 1.00 63.21 C ATOM 452 O ASN A 31 -1.584 19.534 8.947 1.00 71.34 O ATOM 453 CB ASN A 31 -0.120 17.978 6.604 1.00 71.13 C ATOM 454 CG ASN A 31 0.565 17.978 5.251 1.00 64.41 C ATOM 455 OD1 ASN A 31 1.073 19.004 4.800 1.00 43.22 O ATOM 456 ND2 ASN A 31 0.582 16.822 4.597 1.00 42.14 N ATOM 0 H ASN A 31 2.186 18.356 7.537 1.00 41.41 H new ATOM 0 HA ASN A 31 -0.060 20.100 6.943 1.00 23.31 H new ATOM 0 HB2 ASN A 31 0.142 17.066 7.141 1.00 71.13 H new ATOM 0 HB3 ASN A 31 -1.201 17.965 6.461 1.00 71.13 H new ATOM 0 HD21 ASN A 31 1.029 16.760 3.682 1.00 42.14 H new ATOM 0 HD22 ASN A 31 0.148 15.996 5.010 1.00 42.14 H new ATOM 463 N GLY A 32 0.272 18.594 9.803 1.00 11.45 N ATOM 464 CA GLY A 32 -0.296 18.479 11.134 1.00 5.42 C ATOM 465 C GLY A 32 -0.546 17.039 11.535 1.00 3.23 C ATOM 466 O GLY A 32 -1.264 16.312 10.850 1.00 11.53 O ATOM 0 H GLY A 32 1.226 18.245 9.712 1.00 11.45 H new ATOM 0 HA2 GLY A 32 0.378 18.942 11.855 1.00 5.42 H new ATOM 0 HA3 GLY A 32 -1.234 19.032 11.174 1.00 5.42 H new ATOM 470 N GLY A 33 0.050 16.624 12.649 1.00 5.41 N ATOM 471 CA GLY A 33 -0.122 15.263 13.120 1.00 33.40 C ATOM 472 C GLY A 33 -0.063 15.160 14.631 1.00 22.22 C ATOM 473 O GLY A 33 -1.080 14.932 15.285 1.00 41.42 O ATOM 0 H GLY A 33 0.649 17.207 13.234 1.00 5.41 H new ATOM 0 HA2 GLY A 33 -1.080 14.879 12.770 1.00 33.40 H new ATOM 0 HA3 GLY A 33 0.652 14.631 12.685 1.00 33.40 H new ATOM 477 N ASN A 34 1.133 15.326 15.187 1.00 33.05 N ATOM 478 CA ASN A 34 1.321 15.248 16.632 1.00 43.34 C ATOM 479 C ASN A 34 1.310 16.640 17.257 1.00 32.44 C ATOM 480 O ASN A 34 2.332 17.121 17.744 1.00 51.42 O ATOM 481 CB ASN A 34 2.638 14.541 16.958 1.00 43.14 C ATOM 482 CG ASN A 34 2.648 13.096 16.497 1.00 0.22 C ATOM 483 OD1 ASN A 34 2.120 12.214 17.174 1.00 74.12 O ATOM 484 ND2 ASN A 34 3.251 12.848 15.340 1.00 3.05 N ATOM 0 H ASN A 34 1.986 15.515 14.660 1.00 33.05 H new ATOM 0 HA ASN A 34 0.495 14.674 17.051 1.00 43.34 H new ATOM 0 HB2 ASN A 34 3.461 15.076 16.485 1.00 43.14 H new ATOM 0 HB3 ASN A 34 2.810 14.578 18.034 1.00 43.14 H new ATOM 0 HD21 ASN A 34 3.290 11.895 14.979 1.00 3.05 H new ATOM 0 HD22 ASN A 34 3.675 13.611 14.812 1.00 3.05 H new ATOM 491 N GLY A 35 0.145 17.280 17.241 1.00 13.43 N ATOM 492 CA GLY A 35 0.021 18.610 17.810 1.00 24.33 C ATOM 493 C GLY A 35 -0.638 18.597 19.175 1.00 5.23 C ATOM 494 O GLY A 35 -1.863 18.543 19.281 1.00 50.32 O ATOM 0 H GLY A 35 -0.715 16.902 16.844 1.00 13.43 H new ATOM 0 HA2 GLY A 35 1.010 19.061 17.892 1.00 24.33 H new ATOM 0 HA3 GLY A 35 -0.561 19.238 17.135 1.00 24.33 H new ATOM 498 N PHE A 36 0.177 18.646 20.224 1.00 20.52 N ATOM 499 CA PHE A 36 -0.334 18.637 21.590 1.00 20.20 C ATOM 500 C PHE A 36 -0.570 20.058 22.091 1.00 14.53 C ATOM 501 O PHE A 36 -1.505 20.312 22.851 1.00 1.43 O ATOM 502 CB PHE A 36 0.643 17.913 22.518 1.00 24.42 C ATOM 503 CG PHE A 36 0.520 16.417 22.469 1.00 60.50 C ATOM 504 CD1 PHE A 36 1.075 15.696 21.423 1.00 14.43 C ATOM 505 CD2 PHE A 36 -0.151 15.730 23.468 1.00 11.44 C ATOM 506 CE1 PHE A 36 0.963 14.319 21.375 1.00 1.52 C ATOM 507 CE2 PHE A 36 -0.265 14.354 23.426 1.00 73.32 C ATOM 508 CZ PHE A 36 0.291 13.647 22.377 1.00 4.54 C ATOM 0 H PHE A 36 1.194 18.692 20.154 1.00 20.52 H new ATOM 0 HA PHE A 36 -1.286 18.107 21.592 1.00 20.20 H new ATOM 0 HB2 PHE A 36 1.662 18.195 22.251 1.00 24.42 H new ATOM 0 HB3 PHE A 36 0.477 18.250 23.541 1.00 24.42 H new ATOM 0 HD1 PHE A 36 1.601 16.216 20.636 1.00 14.43 H new ATOM 0 HD2 PHE A 36 -0.590 16.277 24.289 1.00 11.44 H new ATOM 0 HE1 PHE A 36 1.401 13.769 20.555 1.00 1.52 H new ATOM 0 HE2 PHE A 36 -0.788 13.831 24.213 1.00 73.32 H new ATOM 0 HZ PHE A 36 0.200 12.571 22.341 1.00 4.54 H new ATOM 518 N TRP A 37 0.283 20.980 21.661 1.00 50.41 N ATOM 519 CA TRP A 37 0.168 22.377 22.066 1.00 30.21 C ATOM 520 C TRP A 37 -0.636 23.175 21.046 1.00 50.20 C ATOM 521 O TRP A 37 -1.570 23.894 21.402 1.00 50.24 O ATOM 522 CB TRP A 37 1.556 22.996 22.237 1.00 23.40 C ATOM 523 CG TRP A 37 2.365 22.998 20.975 1.00 31.01 C ATOM 524 CD1 TRP A 37 3.264 22.051 20.576 1.00 24.23 C ATOM 525 CD2 TRP A 37 2.349 23.996 19.949 1.00 52.12 C ATOM 526 NE1 TRP A 37 3.808 22.400 19.364 1.00 43.12 N ATOM 527 CE2 TRP A 37 3.263 23.589 18.957 1.00 34.21 C ATOM 528 CE3 TRP A 37 1.650 25.193 19.770 1.00 60.01 C ATOM 529 CZ2 TRP A 37 3.494 24.337 17.806 1.00 4.54 C ATOM 530 CZ3 TRP A 37 1.882 25.935 18.627 1.00 15.04 C ATOM 531 CH2 TRP A 37 2.797 25.505 17.657 1.00 14.12 C ATOM 0 H TRP A 37 1.062 20.786 21.032 1.00 50.41 H new ATOM 0 HA TRP A 37 -0.357 22.410 23.021 1.00 30.21 H new ATOM 0 HB2 TRP A 37 1.448 24.021 22.592 1.00 23.40 H new ATOM 0 HB3 TRP A 37 2.098 22.447 23.007 1.00 23.40 H new ATOM 0 HD1 TRP A 37 3.511 21.159 21.132 1.00 24.23 H new ATOM 0 HE1 TRP A 37 4.505 21.861 18.850 1.00 43.12 H new ATOM 0 HE3 TRP A 37 0.941 25.532 20.511 1.00 60.01 H new ATOM 0 HZ2 TRP A 37 4.199 24.007 17.057 1.00 4.54 H new ATOM 0 HZ3 TRP A 37 1.349 26.862 18.479 1.00 15.04 H new ATOM 0 HH2 TRP A 37 2.955 26.107 16.775 1.00 14.12 H new TER 542 TRP A 37