USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) 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= -0.0364 X(o=-0.036,f=-0.18) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 9 SER OG : rot 47:sc= 0.0258 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 180:sc= 0 USER MOD Single : A 14 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= -0.309 K(o=-0.31,f=-0.85) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0612 X(o=-0.061,f=-0.024) USER MOD Single : A 31 ASN : amide:sc= -0.312 K(o=-0.31,f=-1.1) USER MOD Single : A 34 ASN : amide:sc= -1.21 K(o=-1.2,f=-3) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 2.831 -1.325 -1.424 1.00 53.33 C ATOM 4 O LYS A 1 3.717 -1.666 -0.641 1.00 62.51 O ATOM 5 CB LYS A 1 3.095 1.156 -1.248 1.00 52.54 C ATOM 6 CG LYS A 1 3.477 1.621 -2.643 1.00 64.20 C ATOM 7 CD LYS A 1 2.389 2.481 -3.262 1.00 50.44 C ATOM 8 CE LYS A 1 2.667 2.760 -4.731 1.00 44.44 C ATOM 9 NZ LYS A 1 1.423 3.095 -5.478 1.00 61.10 N ATOM 0 H1 LYS A 1 0.836 0.910 0.103 1.00 13.00 H new ATOM 0 H2 LYS A 1 0.631 -0.771 -0.021 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.973 -0.138 0.805 1.00 13.00 H new ATOM 0 HA LYS A 1 1.396 0.123 -2.069 1.00 3.51 H new ATOM 0 HB2 LYS A 1 2.670 1.996 -0.698 1.00 52.54 H new ATOM 0 HB3 LYS A 1 3.996 0.850 -0.717 1.00 52.54 H new ATOM 0 HG2 LYS A 1 4.407 2.187 -2.597 1.00 64.20 H new ATOM 0 HG3 LYS A 1 3.663 0.755 -3.278 1.00 64.20 H new ATOM 0 HD2 LYS A 1 1.426 1.980 -3.162 1.00 50.44 H new ATOM 0 HD3 LYS A 1 2.316 3.423 -2.719 1.00 50.44 H new ATOM 0 HE2 LYS A 1 3.375 3.585 -4.816 1.00 44.44 H new ATOM 0 HE3 LYS A 1 3.138 1.887 -5.183 1.00 44.44 H new ATOM 0 HZ1 LYS A 1 1.655 3.278 -6.475 1.00 61.10 H new ATOM 0 HZ2 LYS A 1 0.757 2.298 -5.419 1.00 61.10 H new ATOM 0 HZ3 LYS A 1 0.986 3.943 -5.063 1.00 61.10 H new ATOM 23 N TYR A 2 2.459 -2.064 -2.463 1.00 62.03 N ATOM 24 CA TYR A 2 3.084 -3.350 -2.749 1.00 21.13 C ATOM 25 C TYR A 2 2.907 -3.728 -4.216 1.00 65.02 C ATOM 26 O TYR A 2 1.876 -3.439 -4.824 1.00 4.22 O ATOM 27 CB TYR A 2 2.489 -4.439 -1.855 1.00 21.42 C ATOM 28 CG TYR A 2 0.978 -4.488 -1.883 1.00 41.15 C ATOM 29 CD1 TYR A 2 0.306 -5.230 -2.847 1.00 13.11 C ATOM 30 CD2 TYR A 2 0.223 -3.791 -0.948 1.00 70.23 C ATOM 31 CE1 TYR A 2 -1.075 -5.277 -2.878 1.00 3.34 C ATOM 32 CE2 TYR A 2 -1.158 -3.833 -0.970 1.00 64.55 C ATOM 33 CZ TYR A 2 -1.802 -4.577 -1.937 1.00 62.31 C ATOM 34 OH TYR A 2 -3.177 -4.621 -1.963 1.00 41.34 O ATOM 0 H TYR A 2 1.728 -1.795 -3.121 1.00 62.03 H new ATOM 0 HA TYR A 2 4.150 -3.261 -2.542 1.00 21.13 H new ATOM 0 HB2 TYR A 2 2.881 -5.407 -2.166 1.00 21.42 H new ATOM 0 HB3 TYR A 2 2.820 -4.276 -0.829 1.00 21.42 H new ATOM 0 HD1 TYR A 2 0.873 -5.779 -3.584 1.00 13.11 H new ATOM 0 HD2 TYR A 2 0.724 -3.206 -0.191 1.00 70.23 H new ATOM 0 HE1 TYR A 2 -1.582 -5.858 -3.634 1.00 3.34 H new ATOM 0 HE2 TYR A 2 -1.730 -3.287 -0.235 1.00 64.55 H new ATOM 0 HH TYR A 2 -3.536 -4.075 -1.232 1.00 41.34 H new ATOM 44 N TYR A 3 3.921 -4.377 -4.779 1.00 53.31 N ATOM 45 CA TYR A 3 3.880 -4.794 -6.176 1.00 11.43 C ATOM 46 C TYR A 3 3.671 -3.595 -7.096 1.00 60.01 C ATOM 47 O TYR A 3 2.751 -3.577 -7.912 1.00 74.32 O ATOM 48 CB TYR A 3 2.764 -5.817 -6.392 1.00 30.33 C ATOM 49 CG TYR A 3 3.069 -6.826 -7.476 1.00 23.12 C ATOM 50 CD1 TYR A 3 3.628 -6.429 -8.684 1.00 44.42 C ATOM 51 CD2 TYR A 3 2.798 -8.176 -7.292 1.00 71.33 C ATOM 52 CE1 TYR A 3 3.909 -7.347 -9.678 1.00 15.41 C ATOM 53 CE2 TYR A 3 3.076 -9.101 -8.280 1.00 21.42 C ATOM 54 CZ TYR A 3 3.631 -8.682 -9.471 1.00 0.32 C ATOM 55 OH TYR A 3 3.908 -9.600 -10.457 1.00 42.04 O ATOM 0 H TYR A 3 4.781 -4.625 -4.290 1.00 53.31 H new ATOM 0 HA TYR A 3 4.838 -5.254 -6.420 1.00 11.43 H new ATOM 0 HB2 TYR A 3 2.581 -6.346 -5.456 1.00 30.33 H new ATOM 0 HB3 TYR A 3 1.844 -5.290 -6.646 1.00 30.33 H new ATOM 0 HD1 TYR A 3 3.847 -5.384 -8.849 1.00 44.42 H new ATOM 0 HD2 TYR A 3 2.363 -8.508 -6.361 1.00 71.33 H new ATOM 0 HE1 TYR A 3 4.344 -7.021 -10.611 1.00 15.41 H new ATOM 0 HE2 TYR A 3 2.860 -10.147 -8.120 1.00 21.42 H new ATOM 0 HH TYR A 3 3.653 -10.496 -10.151 1.00 42.04 H new ATOM 65 N GLY A 4 4.535 -2.593 -6.958 1.00 73.42 N ATOM 66 CA GLY A 4 4.429 -1.404 -7.783 1.00 64.22 C ATOM 67 C GLY A 4 5.511 -0.388 -7.476 1.00 65.03 C ATOM 68 O GLY A 4 6.128 0.166 -8.386 1.00 31.25 O ATOM 0 H GLY A 4 5.306 -2.584 -6.290 1.00 73.42 H new ATOM 0 HA2 GLY A 4 4.489 -1.688 -8.834 1.00 64.22 H new ATOM 0 HA3 GLY A 4 3.451 -0.946 -7.632 1.00 64.22 H new ATOM 72 N ASN A 5 5.742 -0.141 -6.191 1.00 31.22 N ATOM 73 CA ASN A 5 6.756 0.817 -5.766 1.00 53.54 C ATOM 74 C ASN A 5 8.130 0.159 -5.691 1.00 33.40 C ATOM 75 O ASN A 5 8.457 -0.507 -4.710 1.00 25.41 O ATOM 76 CB ASN A 5 6.387 1.412 -4.405 1.00 64.15 C ATOM 77 CG ASN A 5 7.555 2.125 -3.751 1.00 52.21 C ATOM 78 OD1 ASN A 5 8.268 2.894 -4.397 1.00 32.44 O ATOM 79 ND2 ASN A 5 7.755 1.873 -2.463 1.00 21.12 N ATOM 0 H ASN A 5 5.240 -0.591 -5.425 1.00 31.22 H new ATOM 0 HA ASN A 5 6.797 1.617 -6.506 1.00 53.54 H new ATOM 0 HB2 ASN A 5 5.561 2.112 -4.529 1.00 64.15 H new ATOM 0 HB3 ASN A 5 6.035 0.617 -3.747 1.00 64.15 H new ATOM 0 HD21 ASN A 5 8.525 2.324 -1.969 1.00 21.12 H new ATOM 0 HD22 ASN A 5 7.139 1.228 -1.968 1.00 21.12 H new ATOM 86 N GLY A 6 8.930 0.350 -6.735 1.00 43.43 N ATOM 87 CA GLY A 6 10.260 -0.231 -6.767 1.00 54.25 C ATOM 88 C GLY A 6 11.352 0.813 -6.648 1.00 51.33 C ATOM 89 O GLY A 6 11.370 1.791 -7.396 1.00 2.42 O ATOM 0 H GLY A 6 8.681 0.897 -7.559 1.00 43.43 H new ATOM 0 HA2 GLY A 6 10.359 -0.950 -5.954 1.00 54.25 H new ATOM 0 HA3 GLY A 6 10.390 -0.783 -7.698 1.00 54.25 H new ATOM 93 N VAL A 7 12.265 0.607 -5.705 1.00 1.35 N ATOM 94 CA VAL A 7 13.366 1.539 -5.489 1.00 73.03 C ATOM 95 C VAL A 7 14.391 1.447 -6.614 1.00 3.24 C ATOM 96 O VAL A 7 14.886 2.464 -7.102 1.00 74.33 O ATOM 97 CB VAL A 7 14.069 1.276 -4.145 1.00 23.53 C ATOM 98 CG1 VAL A 7 15.134 2.330 -3.883 1.00 70.03 C ATOM 99 CG2 VAL A 7 13.055 1.238 -3.012 1.00 20.24 C ATOM 0 H VAL A 7 12.264 -0.197 -5.078 1.00 1.35 H new ATOM 0 HA VAL A 7 12.936 2.540 -5.474 1.00 73.03 H new ATOM 0 HB VAL A 7 14.559 0.304 -4.196 1.00 23.53 H new ATOM 0 HG11 VAL A 7 15.620 2.127 -2.929 1.00 70.03 H new ATOM 0 HG12 VAL A 7 15.876 2.303 -4.681 1.00 70.03 H new ATOM 0 HG13 VAL A 7 14.670 3.316 -3.852 1.00 70.03 H new ATOM 0 HG21 VAL A 7 13.569 1.051 -2.069 1.00 20.24 H new ATOM 0 HG22 VAL A 7 12.534 2.194 -2.958 1.00 20.24 H new ATOM 0 HG23 VAL A 7 12.334 0.442 -3.196 1.00 20.24 H new ATOM 109 N HIS A 8 14.707 0.222 -7.021 1.00 21.35 N ATOM 110 CA HIS A 8 15.674 -0.004 -8.089 1.00 51.52 C ATOM 111 C HIS A 8 15.046 0.261 -9.454 1.00 61.24 C ATOM 112 O HIS A 8 13.827 0.377 -9.576 1.00 34.43 O ATOM 113 CB HIS A 8 16.208 -1.435 -8.029 1.00 50.11 C ATOM 114 CG HIS A 8 16.784 -1.804 -6.697 1.00 0.23 C ATOM 115 ND1 HIS A 8 16.046 -2.401 -5.697 1.00 13.02 N ATOM 116 CD2 HIS A 8 18.036 -1.659 -6.202 1.00 53.54 C ATOM 117 CE1 HIS A 8 16.818 -2.605 -4.645 1.00 32.54 C ATOM 118 NE2 HIS A 8 18.031 -2.164 -4.926 1.00 34.23 N ATOM 0 H HIS A 8 14.307 -0.630 -6.627 1.00 21.35 H new ATOM 0 HA HIS A 8 16.503 0.690 -7.948 1.00 51.52 H new ATOM 0 HB2 HIS A 8 15.400 -2.126 -8.270 1.00 50.11 H new ATOM 0 HB3 HIS A 8 16.974 -1.561 -8.794 1.00 50.11 H new ATOM 0 HD2 HIS A 8 18.882 -1.226 -6.716 1.00 53.54 H new ATOM 0 HE1 HIS A 8 16.510 -3.056 -3.713 1.00 32.54 H new ATOM 0 HE2 HIS A 8 18.833 -2.194 -4.297 1.00 34.23 H new ATOM 126 N SER A 9 15.888 0.356 -10.479 1.00 35.01 N ATOM 127 CA SER A 9 15.415 0.611 -11.835 1.00 3.43 C ATOM 128 C SER A 9 14.699 -0.611 -12.400 1.00 34.33 C ATOM 129 O SER A 9 15.292 -1.679 -12.551 1.00 65.55 O ATOM 130 CB SER A 9 16.586 0.995 -12.742 1.00 23.54 C ATOM 131 OG SER A 9 17.728 0.203 -12.462 1.00 71.34 O ATOM 0 H SER A 9 16.900 0.260 -10.396 1.00 35.01 H new ATOM 0 HA SER A 9 14.707 1.439 -11.797 1.00 3.43 H new ATOM 0 HB2 SER A 9 16.299 0.868 -13.786 1.00 23.54 H new ATOM 0 HB3 SER A 9 16.827 2.049 -12.603 1.00 23.54 H new ATOM 0 HG SER A 9 17.465 -0.739 -12.398 1.00 71.34 H new ATOM 137 N THR A 10 13.416 -0.447 -12.710 1.00 44.01 N ATOM 138 CA THR A 10 12.617 -1.536 -13.257 1.00 52.21 C ATOM 139 C THR A 10 13.194 -2.032 -14.578 1.00 20.12 C ATOM 140 O THR A 10 12.985 -3.182 -14.966 1.00 52.41 O ATOM 141 CB THR A 10 11.155 -1.103 -13.479 1.00 43.01 C ATOM 142 OG1 THR A 10 11.113 0.099 -14.256 1.00 10.32 O ATOM 143 CG2 THR A 10 10.449 -0.879 -12.150 1.00 63.42 C ATOM 0 H THR A 10 12.909 0.430 -12.591 1.00 44.01 H new ATOM 0 HA THR A 10 12.642 -2.344 -12.526 1.00 52.21 H new ATOM 0 HB THR A 10 10.640 -1.900 -14.016 1.00 43.01 H new ATOM 0 HG1 THR A 10 10.180 0.367 -14.394 1.00 10.32 H new ATOM 0 HG21 THR A 10 9.419 -0.574 -12.332 1.00 63.42 H new ATOM 0 HG22 THR A 10 10.457 -1.804 -11.573 1.00 63.42 H new ATOM 0 HG23 THR A 10 10.965 -0.098 -11.591 1.00 63.42 H new ATOM 151 N LYS A 11 13.923 -1.159 -15.265 1.00 55.10 N ATOM 152 CA LYS A 11 14.533 -1.508 -16.542 1.00 72.43 C ATOM 153 C LYS A 11 15.411 -2.748 -16.405 1.00 32.12 C ATOM 154 O LYS A 11 15.305 -3.686 -17.195 1.00 40.11 O ATOM 155 CB LYS A 11 15.364 -0.338 -17.071 1.00 4.51 C ATOM 156 CG LYS A 11 15.458 -0.293 -18.586 1.00 53.13 C ATOM 157 CD LYS A 11 16.531 -1.234 -19.107 1.00 22.02 C ATOM 158 CE LYS A 11 17.098 -0.753 -20.434 1.00 24.14 C ATOM 159 NZ LYS A 11 18.238 0.186 -20.242 1.00 12.31 N ATOM 0 H LYS A 11 14.106 -0.204 -14.958 1.00 55.10 H new ATOM 0 HA LYS A 11 13.733 -1.727 -17.250 1.00 72.43 H new ATOM 0 HB2 LYS A 11 14.929 0.596 -16.715 1.00 4.51 H new ATOM 0 HB3 LYS A 11 16.370 -0.400 -16.655 1.00 4.51 H new ATOM 0 HG2 LYS A 11 14.495 -0.563 -19.019 1.00 53.13 H new ATOM 0 HG3 LYS A 11 15.678 0.725 -18.908 1.00 53.13 H new ATOM 0 HD2 LYS A 11 17.334 -1.313 -18.374 1.00 22.02 H new ATOM 0 HD3 LYS A 11 16.112 -2.233 -19.230 1.00 22.02 H new ATOM 0 HE2 LYS A 11 17.429 -1.611 -21.020 1.00 24.14 H new ATOM 0 HE3 LYS A 11 16.313 -0.259 -21.007 1.00 24.14 H new ATOM 0 HZ1 LYS A 11 18.597 0.491 -21.169 1.00 12.31 H new ATOM 0 HZ2 LYS A 11 17.917 1.017 -19.705 1.00 12.31 H new ATOM 0 HZ3 LYS A 11 18.998 -0.293 -19.718 1.00 12.31 H new ATOM 173 N SER A 12 16.276 -2.746 -15.396 1.00 0.02 N ATOM 174 CA SER A 12 17.174 -3.870 -15.156 1.00 51.24 C ATOM 175 C SER A 12 16.393 -5.104 -14.715 1.00 64.35 C ATOM 176 O SER A 12 16.472 -6.159 -15.344 1.00 34.24 O ATOM 177 CB SER A 12 18.212 -3.503 -14.095 1.00 5.03 C ATOM 178 OG SER A 12 19.410 -4.238 -14.277 1.00 71.50 O ATOM 0 H SER A 12 16.374 -1.979 -14.731 1.00 0.02 H new ATOM 0 HA SER A 12 17.686 -4.100 -16.090 1.00 51.24 H new ATOM 0 HB2 SER A 12 18.426 -2.435 -14.145 1.00 5.03 H new ATOM 0 HB3 SER A 12 17.808 -3.701 -13.102 1.00 5.03 H new ATOM 0 HG SER A 12 20.058 -3.984 -13.587 1.00 71.50 H new ATOM 184 N GLY A 13 15.640 -4.964 -13.629 1.00 54.41 N ATOM 185 CA GLY A 13 14.855 -6.074 -13.121 1.00 64.14 C ATOM 186 C GLY A 13 13.485 -5.643 -12.638 1.00 50.01 C ATOM 187 O GLY A 13 13.284 -5.412 -11.446 1.00 1.41 O ATOM 0 H GLY A 13 15.559 -4.101 -13.091 1.00 54.41 H new ATOM 0 HA2 GLY A 13 14.741 -6.823 -13.905 1.00 64.14 H new ATOM 0 HA3 GLY A 13 15.393 -6.550 -12.301 1.00 64.14 H new ATOM 191 N SER A 14 12.539 -5.533 -13.566 1.00 25.01 N ATOM 192 CA SER A 14 11.182 -5.121 -13.229 1.00 31.23 C ATOM 193 C SER A 14 10.483 -6.187 -12.390 1.00 62.22 C ATOM 194 O SER A 14 10.007 -5.913 -11.289 1.00 1.13 O ATOM 195 CB SER A 14 10.378 -4.849 -14.502 1.00 31.34 C ATOM 196 OG SER A 14 9.245 -4.043 -14.227 1.00 21.41 O ATOM 0 H SER A 14 12.688 -5.724 -14.557 1.00 25.01 H new ATOM 0 HA SER A 14 11.242 -4.204 -12.643 1.00 31.23 H new ATOM 0 HB2 SER A 14 11.012 -4.353 -15.237 1.00 31.34 H new ATOM 0 HB3 SER A 14 10.058 -5.793 -14.943 1.00 31.34 H new ATOM 0 HG SER A 14 8.749 -3.882 -15.057 1.00 21.41 H new ATOM 202 N SER A 15 10.426 -7.405 -12.921 1.00 0.35 N ATOM 203 CA SER A 15 9.782 -8.512 -12.224 1.00 25.41 C ATOM 204 C SER A 15 10.618 -8.961 -11.029 1.00 32.23 C ATOM 205 O SER A 15 10.081 -9.388 -10.006 1.00 72.04 O ATOM 206 CB SER A 15 9.567 -9.687 -13.180 1.00 33.32 C ATOM 207 OG SER A 15 8.622 -10.605 -12.655 1.00 44.44 O ATOM 0 H SER A 15 10.818 -7.649 -13.831 1.00 0.35 H new ATOM 0 HA SER A 15 8.814 -8.167 -11.860 1.00 25.41 H new ATOM 0 HB2 SER A 15 9.221 -9.316 -14.145 1.00 33.32 H new ATOM 0 HB3 SER A 15 10.515 -10.196 -13.355 1.00 33.32 H new ATOM 0 HG SER A 15 8.501 -11.346 -13.285 1.00 44.44 H new ATOM 213 N VAL A 16 11.936 -8.862 -11.165 1.00 43.44 N ATOM 214 CA VAL A 16 12.847 -9.256 -10.098 1.00 5.34 C ATOM 215 C VAL A 16 12.788 -8.273 -8.933 1.00 73.24 C ATOM 216 O VAL A 16 13.085 -8.627 -7.794 1.00 24.15 O ATOM 217 CB VAL A 16 14.299 -9.347 -10.604 1.00 23.11 C ATOM 218 CG1 VAL A 16 15.223 -9.824 -9.493 1.00 42.55 C ATOM 219 CG2 VAL A 16 14.385 -10.268 -11.812 1.00 11.22 C ATOM 0 H VAL A 16 12.397 -8.512 -12.005 1.00 43.44 H new ATOM 0 HA VAL A 16 12.526 -10.240 -9.756 1.00 5.34 H new ATOM 0 HB VAL A 16 14.622 -8.352 -10.910 1.00 23.11 H new ATOM 0 HG11 VAL A 16 16.244 -9.882 -9.869 1.00 42.55 H new ATOM 0 HG12 VAL A 16 15.183 -9.122 -8.660 1.00 42.55 H new ATOM 0 HG13 VAL A 16 14.905 -10.810 -9.153 1.00 42.55 H new ATOM 0 HG21 VAL A 16 15.418 -10.321 -12.157 1.00 11.22 H new ATOM 0 HG22 VAL A 16 14.044 -11.265 -11.534 1.00 11.22 H new ATOM 0 HG23 VAL A 16 13.755 -9.879 -12.612 1.00 11.22 H new ATOM 229 N ASN A 17 12.400 -7.037 -9.229 1.00 40.32 N ATOM 230 CA ASN A 17 12.301 -6.002 -8.207 1.00 11.35 C ATOM 231 C ASN A 17 11.132 -6.277 -7.266 1.00 14.42 C ATOM 232 O ASN A 17 11.294 -6.290 -6.046 1.00 33.34 O ATOM 233 CB ASN A 17 12.134 -4.627 -8.857 1.00 41.02 C ATOM 234 CG ASN A 17 11.764 -3.553 -7.853 1.00 10.13 C ATOM 235 OD1 ASN A 17 10.589 -3.356 -7.543 1.00 10.43 O ATOM 236 ND2 ASN A 17 12.768 -2.852 -7.339 1.00 23.31 N ATOM 0 H ASN A 17 12.149 -6.728 -10.168 1.00 40.32 H new ATOM 0 HA ASN A 17 13.223 -6.012 -7.626 1.00 11.35 H new ATOM 0 HB2 ASN A 17 13.062 -4.349 -9.356 1.00 41.02 H new ATOM 0 HB3 ASN A 17 11.363 -4.683 -9.626 1.00 41.02 H new ATOM 0 HD21 ASN A 17 12.580 -2.116 -6.658 1.00 23.31 H new ATOM 0 HD22 ASN A 17 13.727 -3.050 -7.625 1.00 23.31 H new ATOM 243 N TRP A 18 9.955 -6.495 -7.842 1.00 22.42 N ATOM 244 CA TRP A 18 8.759 -6.771 -7.055 1.00 15.22 C ATOM 245 C TRP A 18 9.007 -7.902 -6.063 1.00 64.14 C ATOM 246 O TRP A 18 8.777 -7.751 -4.864 1.00 62.13 O ATOM 247 CB TRP A 18 7.590 -7.130 -7.974 1.00 50.32 C ATOM 248 CG TRP A 18 7.450 -6.205 -9.145 1.00 53.22 C ATOM 249 CD1 TRP A 18 7.273 -6.558 -10.452 1.00 72.53 C ATOM 250 CD2 TRP A 18 7.477 -4.774 -9.115 1.00 12.42 C ATOM 251 NE1 TRP A 18 7.188 -5.433 -11.236 1.00 62.35 N ATOM 252 CE2 TRP A 18 7.310 -4.326 -10.440 1.00 15.42 C ATOM 253 CE3 TRP A 18 7.624 -3.827 -8.097 1.00 72.04 C ATOM 254 CZ2 TRP A 18 7.287 -2.973 -10.771 1.00 20.42 C ATOM 255 CZ3 TRP A 18 7.602 -2.485 -8.428 1.00 34.44 C ATOM 256 CH2 TRP A 18 7.433 -2.069 -9.755 1.00 5.52 C ATOM 0 H TRP A 18 9.804 -6.486 -8.851 1.00 22.42 H new ATOM 0 HA TRP A 18 8.509 -5.870 -6.494 1.00 15.22 H new ATOM 0 HB2 TRP A 18 7.723 -8.149 -8.338 1.00 50.32 H new ATOM 0 HB3 TRP A 18 6.666 -7.116 -7.397 1.00 50.32 H new ATOM 0 HD1 TRP A 18 7.209 -7.573 -10.816 1.00 72.53 H new ATOM 0 HE1 TRP A 18 7.055 -5.424 -12.247 1.00 62.35 H new ATOM 0 HE3 TRP A 18 7.752 -4.138 -7.071 1.00 72.04 H new ATOM 0 HZ2 TRP A 18 7.158 -2.649 -11.793 1.00 20.42 H new ATOM 0 HZ3 TRP A 18 7.717 -1.745 -7.650 1.00 34.44 H new ATOM 0 HH2 TRP A 18 7.418 -1.013 -9.980 1.00 5.52 H new ATOM 267 N GLY A 19 9.480 -9.036 -6.572 1.00 74.30 N ATOM 268 CA GLY A 19 9.752 -10.176 -5.716 1.00 72.34 C ATOM 269 C GLY A 19 10.839 -9.891 -4.699 1.00 71.32 C ATOM 270 O GLY A 19 10.717 -10.261 -3.532 1.00 0.01 O ATOM 0 H GLY A 19 9.679 -9.185 -7.561 1.00 74.30 H new ATOM 0 HA2 GLY A 19 8.838 -10.462 -5.196 1.00 72.34 H new ATOM 0 HA3 GLY A 19 10.048 -11.026 -6.331 1.00 72.34 H new ATOM 274 N GLU A 20 11.905 -9.234 -5.143 1.00 43.44 N ATOM 275 CA GLU A 20 13.019 -8.902 -4.263 1.00 22.24 C ATOM 276 C GLU A 20 12.537 -8.114 -3.048 1.00 52.24 C ATOM 277 O GLU A 20 13.000 -8.332 -1.929 1.00 71.04 O ATOM 278 CB GLU A 20 14.076 -8.096 -5.021 1.00 73.01 C ATOM 279 CG GLU A 20 15.125 -8.958 -5.704 1.00 13.43 C ATOM 280 CD GLU A 20 16.235 -9.380 -4.762 1.00 23.41 C ATOM 281 OE1 GLU A 20 16.155 -9.044 -3.562 1.00 33.13 O ATOM 282 OE2 GLU A 20 17.185 -10.047 -5.224 1.00 54.23 O ATOM 0 H GLU A 20 12.021 -8.921 -6.107 1.00 43.44 H new ATOM 0 HA GLU A 20 13.464 -9.835 -3.917 1.00 22.24 H new ATOM 0 HB2 GLU A 20 13.581 -7.478 -5.771 1.00 73.01 H new ATOM 0 HB3 GLU A 20 14.571 -7.418 -4.326 1.00 73.01 H new ATOM 0 HG2 GLU A 20 14.647 -9.846 -6.118 1.00 13.43 H new ATOM 0 HG3 GLU A 20 15.554 -8.407 -6.541 1.00 13.43 H new ATOM 289 N ALA A 21 11.604 -7.196 -3.279 1.00 13.11 N ATOM 290 CA ALA A 21 11.057 -6.376 -2.205 1.00 1.20 C ATOM 291 C ALA A 21 10.489 -7.243 -1.087 1.00 33.11 C ATOM 292 O ALA A 21 10.911 -7.144 0.065 1.00 10.53 O ATOM 293 CB ALA A 21 9.986 -5.442 -2.747 1.00 53.54 C ATOM 0 H ALA A 21 11.211 -7.002 -4.200 1.00 13.11 H new ATOM 0 HA ALA A 21 11.868 -5.778 -1.789 1.00 1.20 H new ATOM 0 HB1 ALA A 21 9.586 -4.836 -1.934 1.00 53.54 H new ATOM 0 HB2 ALA A 21 10.421 -4.791 -3.505 1.00 53.54 H new ATOM 0 HB3 ALA A 21 9.182 -6.029 -3.191 1.00 53.54 H new ATOM 299 N PHE A 22 9.528 -8.093 -1.434 1.00 30.10 N ATOM 300 CA PHE A 22 8.900 -8.977 -0.459 1.00 2.03 C ATOM 301 C PHE A 22 9.922 -9.939 0.141 1.00 41.33 C ATOM 302 O PHE A 22 9.967 -10.136 1.355 1.00 71.01 O ATOM 303 CB PHE A 22 7.763 -9.765 -1.111 1.00 73.42 C ATOM 304 CG PHE A 22 6.748 -8.896 -1.797 1.00 35.40 C ATOM 305 CD1 PHE A 22 6.010 -7.970 -1.077 1.00 74.43 C ATOM 306 CD2 PHE A 22 6.531 -9.005 -3.161 1.00 64.22 C ATOM 307 CE1 PHE A 22 5.074 -7.170 -1.706 1.00 23.21 C ATOM 308 CE2 PHE A 22 5.598 -8.207 -3.795 1.00 73.34 C ATOM 309 CZ PHE A 22 4.869 -7.288 -3.067 1.00 11.13 C ATOM 0 H PHE A 22 9.167 -8.188 -2.383 1.00 30.10 H new ATOM 0 HA PHE A 22 8.493 -8.361 0.343 1.00 2.03 H new ATOM 0 HB2 PHE A 22 8.184 -10.461 -1.837 1.00 73.42 H new ATOM 0 HB3 PHE A 22 7.262 -10.363 -0.349 1.00 73.42 H new ATOM 0 HD1 PHE A 22 6.168 -7.872 -0.013 1.00 74.43 H new ATOM 0 HD2 PHE A 22 7.098 -9.722 -3.736 1.00 64.22 H new ATOM 0 HE1 PHE A 22 4.504 -6.453 -1.134 1.00 23.21 H new ATOM 0 HE2 PHE A 22 5.439 -8.302 -4.859 1.00 73.34 H new ATOM 0 HZ PHE A 22 4.140 -6.663 -3.561 1.00 11.13 H new ATOM 319 N SER A 23 10.741 -10.535 -0.720 1.00 52.21 N ATOM 320 CA SER A 23 11.760 -11.479 -0.277 1.00 74.43 C ATOM 321 C SER A 23 12.653 -10.854 0.790 1.00 34.42 C ATOM 322 O SER A 23 13.074 -11.524 1.733 1.00 73.32 O ATOM 323 CB SER A 23 12.609 -11.939 -1.464 1.00 20.33 C ATOM 324 OG SER A 23 13.512 -12.961 -1.079 1.00 20.23 O ATOM 0 H SER A 23 10.719 -10.381 -1.728 1.00 52.21 H new ATOM 0 HA SER A 23 11.256 -12.343 0.157 1.00 74.43 H new ATOM 0 HB2 SER A 23 11.960 -12.304 -2.260 1.00 20.33 H new ATOM 0 HB3 SER A 23 13.164 -11.092 -1.868 1.00 20.33 H new ATOM 0 HG SER A 23 14.042 -13.239 -1.855 1.00 20.23 H new ATOM 330 N ALA A 24 12.937 -9.566 0.634 1.00 3.32 N ATOM 331 CA ALA A 24 13.778 -8.849 1.585 1.00 42.44 C ATOM 332 C ALA A 24 13.123 -8.787 2.960 1.00 33.00 C ATOM 333 O ALA A 24 13.792 -8.919 3.984 1.00 50.41 O ATOM 334 CB ALA A 24 14.073 -7.446 1.075 1.00 53.42 C ATOM 0 H ALA A 24 12.597 -8.997 -0.142 1.00 3.32 H new ATOM 0 HA ALA A 24 14.717 -9.393 1.684 1.00 42.44 H new ATOM 0 HB1 ALA A 24 14.702 -6.922 1.795 1.00 53.42 H new ATOM 0 HB2 ALA A 24 14.591 -7.508 0.118 1.00 53.42 H new ATOM 0 HB3 ALA A 24 13.138 -6.901 0.946 1.00 53.42 H new ATOM 340 N GLY A 25 11.809 -8.585 2.976 1.00 75.21 N ATOM 341 CA GLY A 25 11.085 -8.509 4.232 1.00 51.25 C ATOM 342 C GLY A 25 11.084 -9.826 4.981 1.00 34.31 C ATOM 343 O GLY A 25 11.021 -9.850 6.210 1.00 11.44 O ATOM 0 H GLY A 25 11.233 -8.473 2.142 1.00 75.21 H new ATOM 0 HA2 GLY A 25 11.532 -7.738 4.859 1.00 51.25 H new ATOM 0 HA3 GLY A 25 10.057 -8.205 4.037 1.00 51.25 H new ATOM 347 N VAL A 26 11.151 -10.927 4.239 1.00 23.45 N ATOM 348 CA VAL A 26 11.157 -12.255 4.841 1.00 21.44 C ATOM 349 C VAL A 26 12.278 -12.389 5.866 1.00 30.40 C ATOM 350 O VAL A 26 12.157 -13.132 6.841 1.00 63.43 O ATOM 351 CB VAL A 26 11.318 -13.355 3.774 1.00 14.54 C ATOM 352 CG1 VAL A 26 11.354 -14.729 4.425 1.00 75.12 C ATOM 353 CG2 VAL A 26 10.197 -13.270 2.750 1.00 54.53 C ATOM 0 H VAL A 26 11.202 -10.925 3.220 1.00 23.45 H new ATOM 0 HA VAL A 26 10.196 -12.380 5.339 1.00 21.44 H new ATOM 0 HB VAL A 26 12.265 -13.200 3.257 1.00 14.54 H new ATOM 0 HG11 VAL A 26 11.468 -15.493 3.656 1.00 75.12 H new ATOM 0 HG12 VAL A 26 12.195 -14.782 5.117 1.00 75.12 H new ATOM 0 HG13 VAL A 26 10.425 -14.898 4.969 1.00 75.12 H new ATOM 0 HG21 VAL A 26 10.326 -14.054 2.004 1.00 54.53 H new ATOM 0 HG22 VAL A 26 9.237 -13.399 3.250 1.00 54.53 H new ATOM 0 HG23 VAL A 26 10.224 -12.296 2.261 1.00 54.53 H new ATOM 363 N HIS A 27 13.369 -11.665 5.640 1.00 42.24 N ATOM 364 CA HIS A 27 14.513 -11.702 6.544 1.00 13.32 C ATOM 365 C HIS A 27 14.125 -11.196 7.931 1.00 62.43 C ATOM 366 O HIS A 27 14.625 -11.688 8.943 1.00 52.40 O ATOM 367 CB HIS A 27 15.660 -10.860 5.984 1.00 21.44 C ATOM 368 CG HIS A 27 16.077 -11.260 4.602 1.00 11.14 C ATOM 369 ND1 HIS A 27 16.565 -10.364 3.675 1.00 4.10 N ATOM 370 CD2 HIS A 27 16.078 -12.468 3.993 1.00 74.35 C ATOM 371 CE1 HIS A 27 16.847 -11.004 2.554 1.00 51.40 C ATOM 372 NE2 HIS A 27 16.560 -12.282 2.721 1.00 64.15 N ATOM 0 H HIS A 27 13.485 -11.045 4.838 1.00 42.24 H new ATOM 0 HA HIS A 27 14.842 -12.737 6.632 1.00 13.32 H new ATOM 0 HB2 HIS A 27 15.360 -9.812 5.975 1.00 21.44 H new ATOM 0 HB3 HIS A 27 16.518 -10.940 6.651 1.00 21.44 H new ATOM 0 HD2 HIS A 27 15.759 -13.404 4.427 1.00 74.35 H new ATOM 0 HE1 HIS A 27 17.245 -10.558 1.654 1.00 51.40 H new ATOM 0 HE2 HIS A 27 16.677 -13.013 2.019 1.00 64.15 H new ATOM 380 N ARG A 28 13.233 -10.212 7.968 1.00 32.35 N ATOM 381 CA ARG A 28 12.780 -9.639 9.230 1.00 21.44 C ATOM 382 C ARG A 28 11.963 -10.654 10.026 1.00 43.51 C ATOM 383 O ARG A 28 12.227 -10.891 11.205 1.00 23.43 O ATOM 384 CB ARG A 28 11.945 -8.384 8.974 1.00 15.24 C ATOM 385 CG ARG A 28 12.052 -7.345 10.079 1.00 44.15 C ATOM 386 CD ARG A 28 13.386 -6.616 10.030 1.00 64.44 C ATOM 387 NE ARG A 28 13.769 -6.088 11.336 1.00 44.41 N ATOM 388 CZ ARG A 28 15.010 -5.731 11.650 1.00 62.55 C ATOM 389 NH1 ARG A 28 15.982 -5.847 10.756 1.00 45.34 N ATOM 390 NH2 ARG A 28 15.280 -5.258 12.860 1.00 62.55 N ATOM 0 H ARG A 28 12.810 -9.795 7.139 1.00 32.35 H new ATOM 0 HA ARG A 28 13.660 -9.369 9.814 1.00 21.44 H new ATOM 0 HB2 ARG A 28 12.260 -7.934 8.032 1.00 15.24 H new ATOM 0 HB3 ARG A 28 10.900 -8.671 8.857 1.00 15.24 H new ATOM 0 HG2 ARG A 28 11.239 -6.625 9.983 1.00 44.15 H new ATOM 0 HG3 ARG A 28 11.936 -7.830 11.048 1.00 44.15 H new ATOM 0 HD2 ARG A 28 14.159 -7.297 9.674 1.00 64.44 H new ATOM 0 HD3 ARG A 28 13.326 -5.798 9.312 1.00 64.44 H new ATOM 0 HE ARG A 28 13.044 -5.988 12.047 1.00 44.41 H new ATOM 0 HH11 ARG A 28 15.778 -6.211 9.825 1.00 45.34 H new ATOM 0 HH12 ARG A 28 16.934 -5.572 10.999 1.00 45.34 H new ATOM 0 HH21 ARG A 28 14.535 -5.168 13.550 1.00 62.55 H new ATOM 0 HH22 ARG A 28 16.233 -4.984 13.100 1.00 62.55 H new ATOM 404 N LEU A 29 10.970 -11.248 9.373 1.00 4.24 N ATOM 405 CA LEU A 29 10.114 -12.236 10.019 1.00 31.45 C ATOM 406 C LEU A 29 10.889 -13.516 10.319 1.00 11.51 C ATOM 407 O LEU A 29 10.545 -14.261 11.235 1.00 34.34 O ATOM 408 CB LEU A 29 8.908 -12.553 9.133 1.00 43.22 C ATOM 409 CG LEU A 29 8.107 -11.349 8.635 1.00 62.43 C ATOM 410 CD1 LEU A 29 8.545 -10.961 7.231 1.00 11.20 C ATOM 411 CD2 LEU A 29 6.616 -11.651 8.666 1.00 60.51 C ATOM 0 H LEU A 29 10.738 -11.063 8.397 1.00 4.24 H new ATOM 0 HA LEU A 29 9.764 -11.815 10.962 1.00 31.45 H new ATOM 0 HB2 LEU A 29 9.256 -13.116 8.267 1.00 43.22 H new ATOM 0 HB3 LEU A 29 8.236 -13.207 9.689 1.00 43.22 H new ATOM 0 HG LEU A 29 8.301 -10.507 9.300 1.00 62.43 H new ATOM 0 HD11 LEU A 29 7.964 -10.103 6.893 1.00 11.20 H new ATOM 0 HD12 LEU A 29 9.604 -10.703 7.239 1.00 11.20 H new ATOM 0 HD13 LEU A 29 8.381 -11.799 6.554 1.00 11.20 H new ATOM 0 HD21 LEU A 29 6.062 -10.783 8.308 1.00 60.51 H new ATOM 0 HD22 LEU A 29 6.405 -12.506 8.024 1.00 60.51 H new ATOM 0 HD23 LEU A 29 6.312 -11.880 9.688 1.00 60.51 H new ATOM 423 N ALA A 30 11.938 -13.761 9.541 1.00 22.55 N ATOM 424 CA ALA A 30 12.765 -14.948 9.726 1.00 13.23 C ATOM 425 C ALA A 30 13.463 -14.925 11.082 1.00 41.44 C ATOM 426 O ALA A 30 13.842 -15.967 11.613 1.00 33.41 O ATOM 427 CB ALA A 30 13.787 -15.058 8.605 1.00 23.52 C ATOM 0 H ALA A 30 12.235 -13.154 8.777 1.00 22.55 H new ATOM 0 HA ALA A 30 12.115 -15.822 9.697 1.00 13.23 H new ATOM 0 HB1 ALA A 30 14.398 -15.948 8.755 1.00 23.52 H new ATOM 0 HB2 ALA A 30 13.271 -15.130 7.648 1.00 23.52 H new ATOM 0 HB3 ALA A 30 14.426 -14.175 8.607 1.00 23.52 H new ATOM 433 N ASN A 31 13.631 -13.728 11.635 1.00 1.12 N ATOM 434 CA ASN A 31 14.286 -13.569 12.929 1.00 73.33 C ATOM 435 C ASN A 31 13.296 -13.786 14.069 1.00 1.04 C ATOM 436 O ASN A 31 13.680 -14.164 15.175 1.00 24.13 O ATOM 437 CB ASN A 31 14.912 -12.178 13.039 1.00 1.34 C ATOM 438 CG ASN A 31 15.842 -11.868 11.882 1.00 72.40 C ATOM 439 OD1 ASN A 31 15.682 -10.859 11.196 1.00 43.22 O ATOM 440 ND2 ASN A 31 16.820 -12.739 11.660 1.00 74.12 N ATOM 0 H ASN A 31 13.323 -12.854 11.208 1.00 1.12 H new ATOM 0 HA ASN A 31 15.072 -14.320 13.006 1.00 73.33 H new ATOM 0 HB2 ASN A 31 14.121 -11.429 13.076 1.00 1.34 H new ATOM 0 HB3 ASN A 31 15.465 -12.105 13.975 1.00 1.34 H new ATOM 0 HD21 ASN A 31 17.477 -12.585 10.895 1.00 74.12 H new ATOM 0 HD22 ASN A 31 16.914 -13.562 12.255 1.00 74.12 H new ATOM 447 N GLY A 32 12.018 -13.544 13.792 1.00 45.15 N ATOM 448 CA GLY A 32 10.993 -13.718 14.804 1.00 62.34 C ATOM 449 C GLY A 32 9.593 -13.655 14.227 1.00 33.21 C ATOM 450 O GLY A 32 8.900 -12.649 14.371 1.00 54.14 O ATOM 0 H GLY A 32 11.675 -13.230 12.884 1.00 45.15 H new ATOM 0 HA2 GLY A 32 11.136 -14.678 15.300 1.00 62.34 H new ATOM 0 HA3 GLY A 32 11.104 -12.946 15.566 1.00 62.34 H new ATOM 454 N GLY A 33 9.175 -14.734 13.571 1.00 42.42 N ATOM 455 CA GLY A 33 7.851 -14.775 12.979 1.00 71.13 C ATOM 456 C GLY A 33 7.619 -16.032 12.164 1.00 63.03 C ATOM 457 O GLY A 33 7.868 -17.140 12.636 1.00 71.40 O ATOM 0 H GLY A 33 9.730 -15.580 13.439 1.00 42.42 H new ATOM 0 HA2 GLY A 33 7.102 -14.714 13.768 1.00 71.13 H new ATOM 0 HA3 GLY A 33 7.714 -13.902 12.341 1.00 71.13 H new ATOM 461 N ASN A 34 7.140 -15.860 10.936 1.00 0.51 N ATOM 462 CA ASN A 34 6.872 -16.990 10.054 1.00 5.13 C ATOM 463 C ASN A 34 8.057 -17.249 9.128 1.00 75.32 C ATOM 464 O ASN A 34 8.529 -18.379 9.008 1.00 11.13 O ATOM 465 CB ASN A 34 5.611 -16.731 9.228 1.00 60.41 C ATOM 466 CG ASN A 34 5.591 -15.341 8.623 1.00 62.04 C ATOM 467 OD1 ASN A 34 6.177 -15.104 7.566 1.00 53.41 O ATOM 468 ND2 ASN A 34 4.916 -14.414 9.292 1.00 73.12 N ATOM 0 H ASN A 34 6.929 -14.949 10.529 1.00 0.51 H new ATOM 0 HA ASN A 34 6.717 -17.874 10.673 1.00 5.13 H new ATOM 0 HB2 ASN A 34 5.543 -17.472 8.431 1.00 60.41 H new ATOM 0 HB3 ASN A 34 4.733 -16.862 9.860 1.00 60.41 H new ATOM 0 HD21 ASN A 34 4.868 -13.460 8.934 1.00 73.12 H new ATOM 0 HD22 ASN A 34 4.445 -14.656 10.164 1.00 73.12 H new ATOM 475 N GLY A 35 8.532 -16.194 8.474 1.00 50.51 N ATOM 476 CA GLY A 35 9.657 -16.328 7.567 1.00 10.51 C ATOM 477 C GLY A 35 9.271 -16.988 6.258 1.00 23.25 C ATOM 478 O GLY A 35 9.027 -16.310 5.260 1.00 1.14 O ATOM 0 H GLY A 35 8.158 -15.249 8.556 1.00 50.51 H new ATOM 0 HA2 GLY A 35 10.075 -15.342 7.364 1.00 10.51 H new ATOM 0 HA3 GLY A 35 10.440 -16.914 8.048 1.00 10.51 H new ATOM 482 N PHE A 36 9.218 -18.316 6.261 1.00 33.01 N ATOM 483 CA PHE A 36 8.862 -19.069 5.064 1.00 33.12 C ATOM 484 C PHE A 36 8.090 -20.334 5.427 1.00 35.22 C ATOM 485 O PHE A 36 8.116 -21.322 4.693 1.00 21.23 O ATOM 486 CB PHE A 36 10.119 -19.435 4.273 1.00 23.02 C ATOM 487 CG PHE A 36 9.940 -19.340 2.785 1.00 45.40 C ATOM 488 CD1 PHE A 36 9.852 -18.105 2.162 1.00 11.14 C ATOM 489 CD2 PHE A 36 9.861 -20.484 2.009 1.00 64.44 C ATOM 490 CE1 PHE A 36 9.686 -18.014 0.793 1.00 25.52 C ATOM 491 CE2 PHE A 36 9.696 -20.400 0.639 1.00 64.22 C ATOM 492 CZ PHE A 36 9.610 -19.163 0.030 1.00 31.43 C ATOM 0 H PHE A 36 9.417 -18.893 7.079 1.00 33.01 H new ATOM 0 HA PHE A 36 8.223 -18.439 4.446 1.00 33.12 H new ATOM 0 HB2 PHE A 36 10.933 -18.777 4.576 1.00 23.02 H new ATOM 0 HB3 PHE A 36 10.418 -20.451 4.531 1.00 23.02 H new ATOM 0 HD1 PHE A 36 9.914 -17.203 2.753 1.00 11.14 H new ATOM 0 HD2 PHE A 36 9.929 -21.454 2.480 1.00 64.44 H new ATOM 0 HE1 PHE A 36 9.616 -17.046 0.320 1.00 25.52 H new ATOM 0 HE2 PHE A 36 9.634 -21.300 0.046 1.00 64.22 H new ATOM 0 HZ PHE A 36 9.484 -19.094 -1.040 1.00 31.43 H new ATOM 502 N TRP A 37 7.404 -20.295 6.564 1.00 73.43 N ATOM 503 CA TRP A 37 6.624 -21.439 7.025 1.00 2.52 C ATOM 504 C TRP A 37 5.483 -20.989 7.931 1.00 71.32 C ATOM 505 O TRP A 37 5.707 -20.344 8.955 1.00 14.30 O ATOM 506 CB TRP A 37 7.523 -22.428 7.769 1.00 11.31 C ATOM 507 CG TRP A 37 8.414 -21.775 8.782 1.00 11.11 C ATOM 508 CD1 TRP A 37 9.623 -21.184 8.550 1.00 11.41 C ATOM 509 CD2 TRP A 37 8.167 -21.649 10.187 1.00 74.43 C ATOM 510 NE1 TRP A 37 10.142 -20.698 9.726 1.00 21.01 N ATOM 511 CE2 TRP A 37 9.267 -20.970 10.745 1.00 65.25 C ATOM 512 CE3 TRP A 37 7.122 -22.042 11.027 1.00 34.51 C ATOM 513 CZ2 TRP A 37 9.351 -20.679 12.103 1.00 1.53 C ATOM 514 CZ3 TRP A 37 7.206 -21.753 12.376 1.00 43.54 C ATOM 515 CH2 TRP A 37 8.314 -21.075 12.903 1.00 72.31 C ATOM 0 H TRP A 37 7.372 -19.485 7.183 1.00 73.43 H new ATOM 0 HA TRP A 37 6.197 -21.933 6.152 1.00 2.52 H new ATOM 0 HB2 TRP A 37 6.900 -23.170 8.268 1.00 11.31 H new ATOM 0 HB3 TRP A 37 8.138 -22.963 7.046 1.00 11.31 H new ATOM 0 HD1 TRP A 37 10.101 -21.109 7.584 1.00 11.41 H new ATOM 0 HE1 TRP A 37 11.034 -20.213 9.824 1.00 21.01 H new ATOM 0 HE3 TRP A 37 6.263 -22.563 10.629 1.00 34.51 H new ATOM 0 HZ2 TRP A 37 10.205 -20.159 12.511 1.00 1.53 H new ATOM 0 HZ3 TRP A 37 6.405 -22.054 13.035 1.00 43.54 H new ATOM 0 HH2 TRP A 37 8.350 -20.861 13.961 1.00 72.31 H new TER 526 TRP A 37