USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 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 Set 1.1: A 10 THR OG1 : rot 180:sc= 0.0939 USER MOD Set 1.2: A 14 SER OG : rot -114:sc= 0.185 USER MOD Set 2.1: A 8 HIS : no HD1:sc= -0.136 X(o=0.36,f=-0.029) USER MOD Set 2.2: A 9 SER OG : rot 173:sc= 0.491 USER MOD Single : A 1 LYS N :NH3+ -120:sc= 0.0444 (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= 0.0962 K(o=0.096,f=-6.5!) USER MOD Single : A 11 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0586) 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= -0.429 X(o=-0.43,f=-0.054) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.465 0.282 -2.566 1.00 15.42 N ATOM 2 CA LYS A 1 6.628 -0.485 -2.994 1.00 40.11 C ATOM 3 C LYS A 1 6.425 -1.974 -2.732 1.00 14.33 C ATOM 4 O LYS A 1 6.614 -2.448 -1.611 1.00 51.13 O ATOM 5 CB LYS A 1 7.883 0.005 -2.268 1.00 61.13 C ATOM 6 CG LYS A 1 8.347 1.380 -2.717 1.00 23.15 C ATOM 7 CD LYS A 1 9.785 1.646 -2.302 1.00 34.14 C ATOM 8 CE LYS A 1 9.885 1.980 -0.821 1.00 54.11 C ATOM 9 NZ LYS A 1 11.289 2.257 -0.409 1.00 35.34 N ATOM 0 H1 LYS A 1 5.065 0.789 -3.381 1.00 15.42 H new ATOM 0 H2 LYS A 1 4.749 -0.363 -2.174 1.00 15.42 H new ATOM 0 H3 LYS A 1 5.750 0.967 -1.838 1.00 15.42 H new ATOM 0 HA LYS A 1 6.755 -0.337 -4.066 1.00 40.11 H new ATOM 0 HB2 LYS A 1 7.687 0.029 -1.196 1.00 61.13 H new ATOM 0 HB3 LYS A 1 8.689 -0.712 -2.428 1.00 61.13 H new ATOM 0 HG2 LYS A 1 8.260 1.459 -3.801 1.00 23.15 H new ATOM 0 HG3 LYS A 1 7.697 2.143 -2.288 1.00 23.15 H new ATOM 0 HD2 LYS A 1 10.396 0.770 -2.521 1.00 34.14 H new ATOM 0 HD3 LYS A 1 10.188 2.471 -2.890 1.00 34.14 H new ATOM 0 HE2 LYS A 1 9.264 2.849 -0.602 1.00 54.11 H new ATOM 0 HE3 LYS A 1 9.491 1.150 -0.234 1.00 54.11 H new ATOM 0 HZ1 LYS A 1 11.315 2.480 0.606 1.00 35.34 H new ATOM 0 HZ2 LYS A 1 11.877 1.419 -0.595 1.00 35.34 H new ATOM 0 HZ3 LYS A 1 11.657 3.065 -0.951 1.00 35.34 H new ATOM 23 N TYR A 2 6.040 -2.706 -3.771 1.00 52.31 N ATOM 24 CA TYR A 2 5.810 -4.141 -3.652 1.00 41.43 C ATOM 25 C TYR A 2 6.010 -4.837 -4.995 1.00 21.43 C ATOM 26 O TYR A 2 6.413 -4.214 -5.977 1.00 3.22 O ATOM 27 CB TYR A 2 4.398 -4.411 -3.130 1.00 51.23 C ATOM 28 CG TYR A 2 4.179 -3.946 -1.708 1.00 54.45 C ATOM 29 CD1 TYR A 2 4.452 -4.782 -0.633 1.00 60.12 C ATOM 30 CD2 TYR A 2 3.697 -2.670 -1.440 1.00 61.32 C ATOM 31 CE1 TYR A 2 4.253 -4.362 0.668 1.00 54.24 C ATOM 32 CE2 TYR A 2 3.496 -2.241 -0.143 1.00 1.03 C ATOM 33 CZ TYR A 2 3.775 -3.090 0.908 1.00 60.33 C ATOM 34 OH TYR A 2 3.575 -2.667 2.202 1.00 53.14 O ATOM 0 H TYR A 2 5.881 -2.329 -4.705 1.00 52.31 H new ATOM 0 HA TYR A 2 6.535 -4.542 -2.943 1.00 41.43 H new ATOM 0 HB2 TYR A 2 3.678 -3.915 -3.781 1.00 51.23 H new ATOM 0 HB3 TYR A 2 4.196 -5.481 -3.189 1.00 51.23 H new ATOM 0 HD1 TYR A 2 4.826 -5.778 -0.817 1.00 60.12 H new ATOM 0 HD2 TYR A 2 3.476 -2.003 -2.260 1.00 61.32 H new ATOM 0 HE1 TYR A 2 4.470 -5.025 1.492 1.00 54.24 H new ATOM 0 HE2 TYR A 2 3.122 -1.246 0.048 1.00 1.03 H new ATOM 0 HH TYR A 2 3.237 -1.747 2.197 1.00 53.14 H new ATOM 44 N TYR A 3 5.725 -6.134 -5.029 1.00 33.23 N ATOM 45 CA TYR A 3 5.874 -6.918 -6.249 1.00 43.01 C ATOM 46 C TYR A 3 4.659 -6.752 -7.156 1.00 13.31 C ATOM 47 O TYR A 3 3.562 -7.204 -6.832 1.00 34.21 O ATOM 48 CB TYR A 3 6.073 -8.396 -5.910 1.00 31.22 C ATOM 49 CG TYR A 3 6.028 -9.306 -7.117 1.00 1.13 C ATOM 50 CD1 TYR A 3 4.829 -9.856 -7.552 1.00 34.10 C ATOM 51 CD2 TYR A 3 7.185 -9.616 -7.821 1.00 33.10 C ATOM 52 CE1 TYR A 3 4.783 -10.688 -8.654 1.00 33.33 C ATOM 53 CE2 TYR A 3 7.148 -10.446 -8.925 1.00 21.14 C ATOM 54 CZ TYR A 3 5.945 -10.980 -9.337 1.00 11.11 C ATOM 55 OH TYR A 3 5.904 -11.808 -10.435 1.00 25.30 O ATOM 0 H TYR A 3 5.389 -6.665 -4.225 1.00 33.23 H new ATOM 0 HA TYR A 3 6.753 -6.552 -6.780 1.00 43.01 H new ATOM 0 HB2 TYR A 3 7.033 -8.519 -5.408 1.00 31.22 H new ATOM 0 HB3 TYR A 3 5.302 -8.705 -5.204 1.00 31.22 H new ATOM 0 HD1 TYR A 3 3.917 -9.629 -7.020 1.00 34.10 H new ATOM 0 HD2 TYR A 3 8.129 -9.201 -7.500 1.00 33.10 H new ATOM 0 HE1 TYR A 3 3.842 -11.107 -8.979 1.00 33.33 H new ATOM 0 HE2 TYR A 3 8.056 -10.675 -9.462 1.00 21.14 H new ATOM 0 HH TYR A 3 6.807 -11.911 -10.801 1.00 25.30 H new ATOM 65 N GLY A 4 4.864 -6.098 -8.296 1.00 33.42 N ATOM 66 CA GLY A 4 3.777 -5.883 -9.233 1.00 70.53 C ATOM 67 C GLY A 4 3.473 -4.413 -9.441 1.00 71.12 C ATOM 68 O GLY A 4 2.359 -4.050 -9.817 1.00 44.04 O ATOM 0 H GLY A 4 5.763 -5.714 -8.587 1.00 33.42 H new ATOM 0 HA2 GLY A 4 4.032 -6.337 -10.191 1.00 70.53 H new ATOM 0 HA3 GLY A 4 2.882 -6.388 -8.869 1.00 70.53 H new ATOM 72 N ASN A 5 4.466 -3.564 -9.194 1.00 74.51 N ATOM 73 CA ASN A 5 4.298 -2.125 -9.354 1.00 52.44 C ATOM 74 C ASN A 5 5.648 -1.435 -9.521 1.00 44.13 C ATOM 75 O ASN A 5 6.636 -1.821 -8.897 1.00 52.02 O ATOM 76 CB ASN A 5 3.559 -1.539 -8.149 1.00 50.04 C ATOM 77 CG ASN A 5 3.927 -2.233 -6.852 1.00 73.33 C ATOM 78 OD1 ASN A 5 4.861 -1.827 -6.161 1.00 71.10 O ATOM 79 ND2 ASN A 5 3.192 -3.287 -6.516 1.00 55.04 N ATOM 0 H ASN A 5 5.395 -3.848 -8.882 1.00 74.51 H new ATOM 0 HA ASN A 5 3.707 -1.952 -10.253 1.00 52.44 H new ATOM 0 HB2 ASN A 5 3.788 -0.477 -8.067 1.00 50.04 H new ATOM 0 HB3 ASN A 5 2.484 -1.622 -8.310 1.00 50.04 H new ATOM 0 HD21 ASN A 5 3.393 -3.795 -5.655 1.00 55.04 H new ATOM 0 HD22 ASN A 5 2.427 -3.588 -7.119 1.00 55.04 H new ATOM 86 N GLY A 6 5.683 -0.411 -10.368 1.00 42.54 N ATOM 87 CA GLY A 6 6.917 0.317 -10.602 1.00 52.31 C ATOM 88 C GLY A 6 7.444 0.128 -12.011 1.00 30.44 C ATOM 89 O GLY A 6 8.079 -0.883 -12.313 1.00 13.01 O ATOM 0 H GLY A 6 4.879 -0.072 -10.896 1.00 42.54 H new ATOM 0 HA2 GLY A 6 6.749 1.378 -10.420 1.00 52.31 H new ATOM 0 HA3 GLY A 6 7.671 -0.014 -9.888 1.00 52.31 H new ATOM 93 N VAL A 7 7.180 1.101 -12.876 1.00 15.30 N ATOM 94 CA VAL A 7 7.631 1.037 -14.261 1.00 22.12 C ATOM 95 C VAL A 7 9.118 1.356 -14.369 1.00 51.33 C ATOM 96 O VAL A 7 9.816 0.828 -15.235 1.00 70.13 O ATOM 97 CB VAL A 7 6.841 2.011 -15.155 1.00 4.33 C ATOM 98 CG1 VAL A 7 5.363 1.655 -15.157 1.00 73.21 C ATOM 99 CG2 VAL A 7 7.052 3.446 -14.694 1.00 34.20 C ATOM 0 H VAL A 7 6.656 1.944 -12.642 1.00 15.30 H new ATOM 0 HA VAL A 7 7.455 0.018 -14.605 1.00 22.12 H new ATOM 0 HB VAL A 7 7.212 1.923 -16.176 1.00 4.33 H new ATOM 0 HG11 VAL A 7 4.821 2.354 -15.794 1.00 73.21 H new ATOM 0 HG12 VAL A 7 5.233 0.642 -15.538 1.00 73.21 H new ATOM 0 HG13 VAL A 7 4.973 1.713 -14.141 1.00 73.21 H new ATOM 0 HG21 VAL A 7 6.487 4.121 -15.336 1.00 34.20 H new ATOM 0 HG22 VAL A 7 6.709 3.552 -13.665 1.00 34.20 H new ATOM 0 HG23 VAL A 7 8.112 3.694 -14.750 1.00 34.20 H new ATOM 109 N HIS A 8 9.597 2.225 -13.484 1.00 63.51 N ATOM 110 CA HIS A 8 11.003 2.614 -13.479 1.00 51.24 C ATOM 111 C HIS A 8 11.850 1.583 -12.739 1.00 51.33 C ATOM 112 O HIS A 8 13.029 1.400 -13.044 1.00 15.43 O ATOM 113 CB HIS A 8 11.171 3.989 -12.832 1.00 34.03 C ATOM 114 CG HIS A 8 10.600 4.073 -11.449 1.00 44.43 C ATOM 115 ND1 HIS A 8 9.334 4.551 -11.185 1.00 60.23 N ATOM 116 CD2 HIS A 8 11.131 3.736 -10.251 1.00 2.24 C ATOM 117 CE1 HIS A 8 9.111 4.505 -9.884 1.00 41.30 C ATOM 118 NE2 HIS A 8 10.186 4.014 -9.294 1.00 40.31 N ATOM 0 H HIS A 8 9.033 2.673 -12.762 1.00 63.51 H new ATOM 0 HA HIS A 8 11.344 2.663 -14.513 1.00 51.24 H new ATOM 0 HB2 HIS A 8 12.232 4.237 -12.794 1.00 34.03 H new ATOM 0 HB3 HIS A 8 10.691 4.739 -13.461 1.00 34.03 H new ATOM 0 HD2 HIS A 8 12.115 3.325 -10.079 1.00 2.24 H new ATOM 0 HE1 HIS A 8 8.204 4.816 -9.387 1.00 41.30 H new ATOM 0 HE2 HIS A 8 10.296 3.865 -8.291 1.00 40.31 H new ATOM 126 N SER A 9 11.241 0.913 -11.766 1.00 4.20 N ATOM 127 CA SER A 9 11.941 -0.096 -10.979 1.00 40.24 C ATOM 128 C SER A 9 12.079 -1.397 -11.764 1.00 44.34 C ATOM 129 O SER A 9 13.081 -2.104 -11.647 1.00 10.21 O ATOM 130 CB SER A 9 11.198 -0.355 -9.667 1.00 65.22 C ATOM 131 OG SER A 9 10.513 0.806 -9.231 1.00 23.12 O ATOM 0 H SER A 9 10.265 1.050 -11.504 1.00 4.20 H new ATOM 0 HA SER A 9 12.939 0.281 -10.755 1.00 40.24 H new ATOM 0 HB2 SER A 9 10.488 -1.171 -9.803 1.00 65.22 H new ATOM 0 HB3 SER A 9 11.906 -0.673 -8.901 1.00 65.22 H new ATOM 0 HG SER A 9 9.954 0.585 -8.457 1.00 23.12 H new ATOM 137 N THR A 10 11.066 -1.707 -12.567 1.00 33.44 N ATOM 138 CA THR A 10 11.072 -2.923 -13.371 1.00 1.14 C ATOM 139 C THR A 10 12.143 -2.860 -14.454 1.00 14.01 C ATOM 140 O THR A 10 12.563 -3.887 -14.987 1.00 31.33 O ATOM 141 CB THR A 10 9.702 -3.166 -14.032 1.00 23.21 C ATOM 142 OG1 THR A 10 9.724 -4.395 -14.767 1.00 4.12 O ATOM 143 CG2 THR A 10 9.339 -2.019 -14.963 1.00 25.02 C ATOM 0 H THR A 10 10.231 -1.132 -12.678 1.00 33.44 H new ATOM 0 HA THR A 10 11.292 -3.749 -12.694 1.00 1.14 H new ATOM 0 HB THR A 10 8.950 -3.227 -13.246 1.00 23.21 H new ATOM 0 HG1 THR A 10 8.849 -4.543 -15.183 1.00 4.12 H new ATOM 0 HG21 THR A 10 8.368 -2.213 -15.418 1.00 25.02 H new ATOM 0 HG22 THR A 10 9.294 -1.090 -14.395 1.00 25.02 H new ATOM 0 HG23 THR A 10 10.094 -1.931 -15.744 1.00 25.02 H new ATOM 151 N LYS A 11 12.582 -1.648 -14.776 1.00 15.13 N ATOM 152 CA LYS A 11 13.605 -1.450 -15.795 1.00 5.13 C ATOM 153 C LYS A 11 14.855 -2.265 -15.476 1.00 52.01 C ATOM 154 O LYS A 11 15.218 -3.178 -16.218 1.00 40.52 O ATOM 155 CB LYS A 11 13.965 0.033 -15.904 1.00 5.51 C ATOM 156 CG LYS A 11 14.377 0.458 -17.303 1.00 11.10 C ATOM 157 CD LYS A 11 13.868 1.851 -17.635 1.00 71.34 C ATOM 158 CE LYS A 11 12.525 1.798 -18.348 1.00 21.03 C ATOM 159 NZ LYS A 11 12.664 1.350 -19.761 1.00 61.20 N ATOM 0 H LYS A 11 12.245 -0.787 -14.345 1.00 15.13 H new ATOM 0 HA LYS A 11 13.203 -1.791 -16.749 1.00 5.13 H new ATOM 0 HB2 LYS A 11 13.109 0.630 -15.589 1.00 5.51 H new ATOM 0 HB3 LYS A 11 14.778 0.253 -15.212 1.00 5.51 H new ATOM 0 HG2 LYS A 11 15.464 0.437 -17.385 1.00 11.10 H new ATOM 0 HG3 LYS A 11 13.989 -0.255 -18.030 1.00 11.10 H new ATOM 0 HD2 LYS A 11 13.772 2.433 -16.718 1.00 71.34 H new ATOM 0 HD3 LYS A 11 14.595 2.365 -18.264 1.00 71.34 H new ATOM 0 HE2 LYS A 11 11.858 1.120 -17.816 1.00 21.03 H new ATOM 0 HE3 LYS A 11 12.062 2.784 -18.324 1.00 21.03 H new ATOM 0 HZ1 LYS A 11 11.783 1.550 -20.277 1.00 61.20 H new ATOM 0 HZ2 LYS A 11 13.452 1.859 -20.211 1.00 61.20 H new ATOM 0 HZ3 LYS A 11 12.854 0.328 -19.784 1.00 61.20 H new ATOM 173 N SER A 12 15.507 -1.930 -14.368 1.00 25.44 N ATOM 174 CA SER A 12 16.718 -2.630 -13.952 1.00 75.13 C ATOM 175 C SER A 12 16.396 -4.052 -13.504 1.00 32.45 C ATOM 176 O SER A 12 17.147 -4.987 -13.778 1.00 3.12 O ATOM 177 CB SER A 12 17.408 -1.870 -12.819 1.00 3.52 C ATOM 178 OG SER A 12 17.552 -0.497 -13.139 1.00 43.34 O ATOM 0 H SER A 12 15.218 -1.179 -13.742 1.00 25.44 H new ATOM 0 HA SER A 12 17.391 -2.681 -14.808 1.00 75.13 H new ATOM 0 HB2 SER A 12 16.829 -1.974 -11.902 1.00 3.52 H new ATOM 0 HB3 SER A 12 18.388 -2.307 -12.628 1.00 3.52 H new ATOM 0 HG SER A 12 17.994 -0.033 -12.398 1.00 43.34 H new ATOM 184 N GLY A 13 15.272 -4.208 -12.811 1.00 15.34 N ATOM 185 CA GLY A 13 14.869 -5.518 -12.334 1.00 51.11 C ATOM 186 C GLY A 13 13.697 -5.451 -11.375 1.00 20.10 C ATOM 187 O GLY A 13 13.863 -5.109 -10.204 1.00 40.33 O ATOM 0 H GLY A 13 14.633 -3.450 -12.571 1.00 15.34 H new ATOM 0 HA2 GLY A 13 14.603 -6.145 -13.185 1.00 51.11 H new ATOM 0 HA3 GLY A 13 15.714 -5.996 -11.838 1.00 51.11 H new ATOM 191 N SER A 14 12.508 -5.777 -11.872 1.00 22.41 N ATOM 192 CA SER A 14 11.303 -5.748 -11.052 1.00 54.41 C ATOM 193 C SER A 14 11.394 -6.760 -9.914 1.00 43.41 C ATOM 194 O SER A 14 11.290 -6.402 -8.741 1.00 22.02 O ATOM 195 CB SER A 14 10.070 -6.038 -11.910 1.00 33.10 C ATOM 196 OG SER A 14 10.400 -6.859 -13.016 1.00 62.54 O ATOM 0 H SER A 14 12.354 -6.064 -12.838 1.00 22.41 H new ATOM 0 HA SER A 14 11.211 -4.751 -10.621 1.00 54.41 H new ATOM 0 HB2 SER A 14 9.308 -6.528 -11.304 1.00 33.10 H new ATOM 0 HB3 SER A 14 9.641 -5.101 -12.264 1.00 33.10 H new ATOM 0 HG SER A 14 10.273 -6.355 -13.847 1.00 62.54 H new ATOM 202 N SER A 15 11.590 -8.025 -10.270 1.00 70.13 N ATOM 203 CA SER A 15 11.692 -9.091 -9.280 1.00 41.13 C ATOM 204 C SER A 15 12.975 -8.955 -8.466 1.00 10.42 C ATOM 205 O SER A 15 13.019 -9.318 -7.290 1.00 43.33 O ATOM 206 CB SER A 15 11.653 -10.458 -9.966 1.00 34.02 C ATOM 207 OG SER A 15 11.309 -11.480 -9.046 1.00 55.22 O ATOM 0 H SER A 15 11.681 -8.337 -11.237 1.00 70.13 H new ATOM 0 HA SER A 15 10.842 -9.007 -8.603 1.00 41.13 H new ATOM 0 HB2 SER A 15 10.929 -10.439 -10.781 1.00 34.02 H new ATOM 0 HB3 SER A 15 12.625 -10.674 -10.408 1.00 34.02 H new ATOM 0 HG SER A 15 11.289 -12.344 -9.509 1.00 55.22 H new ATOM 213 N VAL A 16 14.018 -8.428 -9.100 1.00 21.50 N ATOM 214 CA VAL A 16 15.302 -8.242 -8.436 1.00 25.55 C ATOM 215 C VAL A 16 15.235 -7.112 -7.415 1.00 35.12 C ATOM 216 O VAL A 16 15.914 -7.146 -6.390 1.00 23.10 O ATOM 217 CB VAL A 16 16.420 -7.937 -9.450 1.00 42.31 C ATOM 218 CG1 VAL A 16 17.749 -7.738 -8.737 1.00 61.22 C ATOM 219 CG2 VAL A 16 16.521 -9.049 -10.483 1.00 33.22 C ATOM 0 H VAL A 16 13.998 -8.122 -10.073 1.00 21.50 H new ATOM 0 HA VAL A 16 15.531 -9.177 -7.924 1.00 25.55 H new ATOM 0 HB VAL A 16 16.172 -7.011 -9.970 1.00 42.31 H new ATOM 0 HG11 VAL A 16 18.527 -7.524 -9.470 1.00 61.22 H new ATOM 0 HG12 VAL A 16 17.667 -6.904 -8.040 1.00 61.22 H new ATOM 0 HG13 VAL A 16 18.007 -8.644 -8.189 1.00 61.22 H new ATOM 0 HG21 VAL A 16 17.316 -8.816 -11.191 1.00 33.22 H new ATOM 0 HG22 VAL A 16 16.745 -9.991 -9.983 1.00 33.22 H new ATOM 0 HG23 VAL A 16 15.574 -9.137 -11.016 1.00 33.22 H new ATOM 229 N ASN A 17 14.409 -6.111 -7.702 1.00 73.34 N ATOM 230 CA ASN A 17 14.252 -4.969 -6.809 1.00 75.30 C ATOM 231 C ASN A 17 13.386 -5.334 -5.607 1.00 24.45 C ATOM 232 O ASN A 17 13.891 -5.513 -4.498 1.00 13.32 O ATOM 233 CB ASN A 17 13.630 -3.790 -7.560 1.00 14.14 C ATOM 234 CG ASN A 17 14.672 -2.923 -8.239 1.00 52.21 C ATOM 235 OD1 ASN A 17 15.454 -3.401 -9.061 1.00 32.43 O ATOM 236 ND2 ASN A 17 14.687 -1.639 -7.898 1.00 60.50 N ATOM 0 H ASN A 17 13.838 -6.068 -8.546 1.00 73.34 H new ATOM 0 HA ASN A 17 15.240 -4.682 -6.449 1.00 75.30 H new ATOM 0 HB2 ASN A 17 12.932 -4.167 -8.307 1.00 14.14 H new ATOM 0 HB3 ASN A 17 13.054 -3.182 -6.863 1.00 14.14 H new ATOM 0 HD21 ASN A 17 15.365 -1.007 -8.322 1.00 60.50 H new ATOM 0 HD22 ASN A 17 14.020 -1.286 -7.212 1.00 60.50 H new ATOM 243 N TRP A 18 12.083 -5.444 -5.835 1.00 33.15 N ATOM 244 CA TRP A 18 11.147 -5.789 -4.770 1.00 2.31 C ATOM 245 C TRP A 18 11.568 -7.077 -4.071 1.00 4.52 C ATOM 246 O TRP A 18 11.457 -7.197 -2.852 1.00 33.34 O ATOM 247 CB TRP A 18 9.733 -5.939 -5.334 1.00 45.10 C ATOM 248 CG TRP A 18 9.350 -4.839 -6.277 1.00 64.03 C ATOM 249 CD1 TRP A 18 8.761 -4.977 -7.502 1.00 23.44 C ATOM 250 CD2 TRP A 18 9.532 -3.434 -6.074 1.00 13.53 C ATOM 251 NE1 TRP A 18 8.565 -3.742 -8.071 1.00 65.44 N ATOM 252 CE2 TRP A 18 9.029 -2.779 -7.215 1.00 52.11 C ATOM 253 CE3 TRP A 18 10.068 -2.664 -5.038 1.00 31.23 C ATOM 254 CZ2 TRP A 18 9.049 -1.393 -7.347 1.00 74.02 C ATOM 255 CZ3 TRP A 18 10.087 -1.289 -5.170 1.00 41.25 C ATOM 256 CH2 TRP A 18 9.579 -0.665 -6.318 1.00 5.53 C ATOM 0 H TRP A 18 11.650 -5.300 -6.747 1.00 33.15 H new ATOM 0 HA TRP A 18 11.155 -4.981 -4.038 1.00 2.31 H new ATOM 0 HB2 TRP A 18 9.656 -6.895 -5.852 1.00 45.10 H new ATOM 0 HB3 TRP A 18 9.021 -5.965 -4.509 1.00 45.10 H new ATOM 0 HD1 TRP A 18 8.489 -5.918 -7.956 1.00 23.44 H new ATOM 0 HE1 TRP A 18 8.142 -3.570 -8.983 1.00 65.44 H new ATOM 0 HE3 TRP A 18 10.461 -3.136 -4.149 1.00 31.23 H new ATOM 0 HZ2 TRP A 18 8.660 -0.910 -8.231 1.00 74.02 H new ATOM 0 HZ3 TRP A 18 10.500 -0.685 -4.376 1.00 41.25 H new ATOM 0 HH2 TRP A 18 9.607 0.412 -6.391 1.00 5.53 H new ATOM 267 N GLY A 19 12.054 -8.037 -4.851 1.00 74.53 N ATOM 268 CA GLY A 19 12.484 -9.304 -4.288 1.00 42.24 C ATOM 269 C GLY A 19 13.463 -9.127 -3.145 1.00 5.11 C ATOM 270 O GLY A 19 13.369 -9.812 -2.127 1.00 73.13 O ATOM 0 H GLY A 19 12.158 -7.960 -5.863 1.00 74.53 H new ATOM 0 HA2 GLY A 19 11.613 -9.855 -3.934 1.00 42.24 H new ATOM 0 HA3 GLY A 19 12.947 -9.907 -5.069 1.00 42.24 H new ATOM 274 N GLU A 20 14.408 -8.206 -3.313 1.00 74.23 N ATOM 275 CA GLU A 20 15.410 -7.944 -2.287 1.00 34.11 C ATOM 276 C GLU A 20 14.748 -7.630 -0.948 1.00 40.33 C ATOM 277 O GLU A 20 15.193 -8.095 0.100 1.00 2.25 O ATOM 278 CB GLU A 20 16.311 -6.782 -2.708 1.00 43.21 C ATOM 279 CG GLU A 20 17.793 -7.061 -2.517 1.00 53.52 C ATOM 280 CD GLU A 20 18.352 -6.411 -1.266 1.00 41.24 C ATOM 281 OE1 GLU A 20 18.482 -5.169 -1.250 1.00 22.14 O ATOM 282 OE2 GLU A 20 18.660 -7.145 -0.304 1.00 75.10 O ATOM 0 H GLU A 20 14.500 -7.630 -4.150 1.00 74.23 H new ATOM 0 HA GLU A 20 16.018 -8.841 -2.171 1.00 34.11 H new ATOM 0 HB2 GLU A 20 16.126 -6.551 -3.757 1.00 43.21 H new ATOM 0 HB3 GLU A 20 16.040 -5.896 -2.134 1.00 43.21 H new ATOM 0 HG2 GLU A 20 17.952 -8.138 -2.465 1.00 53.52 H new ATOM 0 HG3 GLU A 20 18.342 -6.699 -3.386 1.00 53.52 H new ATOM 289 N ALA A 21 13.683 -6.836 -0.993 1.00 73.53 N ATOM 290 CA ALA A 21 12.959 -6.461 0.215 1.00 55.44 C ATOM 291 C ALA A 21 12.246 -7.663 0.824 1.00 24.34 C ATOM 292 O ALA A 21 12.502 -8.033 1.970 1.00 22.44 O ATOM 293 CB ALA A 21 11.961 -5.353 -0.091 1.00 72.33 C ATOM 0 H ALA A 21 13.303 -6.440 -1.853 1.00 73.53 H new ATOM 0 HA ALA A 21 13.682 -6.094 0.943 1.00 55.44 H new ATOM 0 HB1 ALA A 21 11.427 -5.082 0.820 1.00 72.33 H new ATOM 0 HB2 ALA A 21 12.491 -4.481 -0.473 1.00 72.33 H new ATOM 0 HB3 ALA A 21 11.249 -5.701 -0.839 1.00 72.33 H new ATOM 299 N PHE A 22 11.351 -8.269 0.052 1.00 62.44 N ATOM 300 CA PHE A 22 10.601 -9.430 0.517 1.00 54.12 C ATOM 301 C PHE A 22 11.542 -10.524 1.013 1.00 50.43 C ATOM 302 O PHE A 22 11.190 -11.308 1.894 1.00 4.52 O ATOM 303 CB PHE A 22 9.715 -9.974 -0.606 1.00 34.23 C ATOM 304 CG PHE A 22 8.711 -8.979 -1.114 1.00 5.41 C ATOM 305 CD1 PHE A 22 7.777 -8.418 -0.258 1.00 43.20 C ATOM 306 CD2 PHE A 22 8.702 -8.604 -2.448 1.00 4.21 C ATOM 307 CE1 PHE A 22 6.853 -7.501 -0.722 1.00 40.03 C ATOM 308 CE2 PHE A 22 7.781 -7.687 -2.918 1.00 31.22 C ATOM 309 CZ PHE A 22 6.854 -7.136 -2.054 1.00 63.13 C ATOM 0 H PHE A 22 11.127 -7.976 -0.899 1.00 62.44 H new ATOM 0 HA PHE A 22 9.970 -9.114 1.348 1.00 54.12 H new ATOM 0 HB2 PHE A 22 10.348 -10.295 -1.434 1.00 34.23 H new ATOM 0 HB3 PHE A 22 9.188 -10.858 -0.246 1.00 34.23 H new ATOM 0 HD1 PHE A 22 7.771 -8.701 0.784 1.00 43.20 H new ATOM 0 HD2 PHE A 22 9.423 -9.033 -3.128 1.00 4.21 H new ATOM 0 HE1 PHE A 22 6.131 -7.070 -0.044 1.00 40.03 H new ATOM 0 HE2 PHE A 22 7.786 -7.401 -3.960 1.00 31.22 H new ATOM 0 HZ PHE A 22 6.132 -6.421 -2.420 1.00 63.13 H new ATOM 319 N SER A 23 12.740 -10.570 0.439 1.00 1.40 N ATOM 320 CA SER A 23 13.732 -11.569 0.819 1.00 75.33 C ATOM 321 C SER A 23 14.121 -11.418 2.286 1.00 43.10 C ATOM 322 O SER A 23 14.343 -12.406 2.986 1.00 42.44 O ATOM 323 CB SER A 23 14.974 -11.448 -0.066 1.00 12.12 C ATOM 324 OG SER A 23 15.837 -12.558 0.112 1.00 52.22 O ATOM 0 H SER A 23 13.047 -9.927 -0.291 1.00 1.40 H new ATOM 0 HA SER A 23 13.290 -12.555 0.679 1.00 75.33 H new ATOM 0 HB2 SER A 23 14.674 -11.381 -1.112 1.00 12.12 H new ATOM 0 HB3 SER A 23 15.506 -10.527 0.173 1.00 12.12 H new ATOM 0 HG SER A 23 16.622 -12.458 -0.466 1.00 52.22 H new ATOM 330 N ALA A 24 14.202 -10.173 2.745 1.00 65.23 N ATOM 331 CA ALA A 24 14.563 -9.891 4.128 1.00 22.15 C ATOM 332 C ALA A 24 13.482 -10.377 5.088 1.00 51.03 C ATOM 333 O ALA A 24 13.774 -11.035 6.086 1.00 54.44 O ATOM 334 CB ALA A 24 14.808 -8.401 4.317 1.00 71.31 C ATOM 0 H ALA A 24 14.022 -9.344 2.179 1.00 65.23 H new ATOM 0 HA ALA A 24 15.483 -10.431 4.354 1.00 22.15 H new ATOM 0 HB1 ALA A 24 15.077 -8.205 5.355 1.00 71.31 H new ATOM 0 HB2 ALA A 24 15.621 -8.080 3.665 1.00 71.31 H new ATOM 0 HB3 ALA A 24 13.902 -7.849 4.066 1.00 71.31 H new ATOM 340 N GLY A 25 12.231 -10.048 4.779 1.00 43.35 N ATOM 341 CA GLY A 25 11.125 -10.458 5.624 1.00 65.31 C ATOM 342 C GLY A 25 11.062 -11.962 5.806 1.00 41.20 C ATOM 343 O GLY A 25 10.473 -12.454 6.768 1.00 15.33 O ATOM 0 H GLY A 25 11.964 -9.505 3.958 1.00 43.35 H new ATOM 0 HA2 GLY A 25 11.220 -9.981 6.599 1.00 65.31 H new ATOM 0 HA3 GLY A 25 10.189 -10.108 5.188 1.00 65.31 H new ATOM 347 N VAL A 26 11.670 -12.695 4.878 1.00 14.23 N ATOM 348 CA VAL A 26 11.679 -14.152 4.940 1.00 2.52 C ATOM 349 C VAL A 26 12.467 -14.645 6.149 1.00 40.14 C ATOM 350 O VAL A 26 11.990 -15.484 6.914 1.00 42.31 O ATOM 351 CB VAL A 26 12.283 -14.764 3.663 1.00 44.45 C ATOM 352 CG1 VAL A 26 12.310 -16.281 3.759 1.00 64.45 C ATOM 353 CG2 VAL A 26 11.504 -14.313 2.436 1.00 3.53 C ATOM 0 H VAL A 26 12.162 -12.304 4.075 1.00 14.23 H new ATOM 0 HA VAL A 26 10.641 -14.472 5.031 1.00 2.52 H new ATOM 0 HB VAL A 26 13.310 -14.412 3.563 1.00 44.45 H new ATOM 0 HG11 VAL A 26 12.740 -16.696 2.847 1.00 64.45 H new ATOM 0 HG12 VAL A 26 12.915 -16.581 4.615 1.00 64.45 H new ATOM 0 HG13 VAL A 26 11.294 -16.656 3.884 1.00 64.45 H new ATOM 0 HG21 VAL A 26 11.945 -14.755 1.542 1.00 3.53 H new ATOM 0 HG22 VAL A 26 10.466 -14.634 2.526 1.00 3.53 H new ATOM 0 HG23 VAL A 26 11.542 -13.226 2.360 1.00 3.53 H new ATOM 363 N HIS A 27 13.676 -14.118 6.315 1.00 22.50 N ATOM 364 CA HIS A 27 14.531 -14.505 7.432 1.00 0.40 C ATOM 365 C HIS A 27 13.827 -14.262 8.764 1.00 45.32 C ATOM 366 O HIS A 27 14.146 -14.896 9.770 1.00 71.02 O ATOM 367 CB HIS A 27 15.847 -13.727 7.388 1.00 54.24 C ATOM 368 CG HIS A 27 16.840 -14.171 8.417 1.00 50.22 C ATOM 369 ND1 HIS A 27 17.144 -13.429 9.539 1.00 52.13 N ATOM 370 CD2 HIS A 27 17.599 -15.289 8.490 1.00 30.12 C ATOM 371 CE1 HIS A 27 18.048 -14.071 10.257 1.00 50.22 C ATOM 372 NE2 HIS A 27 18.341 -15.203 9.643 1.00 52.15 N ATOM 0 H HIS A 27 14.085 -13.423 5.691 1.00 22.50 H new ATOM 0 HA HIS A 27 14.744 -15.570 7.342 1.00 0.40 H new ATOM 0 HB2 HIS A 27 16.290 -13.834 6.398 1.00 54.24 H new ATOM 0 HB3 HIS A 27 15.638 -12.667 7.531 1.00 54.24 H new ATOM 0 HD2 HIS A 27 17.618 -16.098 7.775 1.00 30.12 H new ATOM 0 HE1 HIS A 27 18.475 -13.728 11.188 1.00 50.22 H new ATOM 0 HE2 HIS A 27 19.009 -15.900 9.971 1.00 52.15 H new ATOM 380 N ARG A 28 12.871 -13.339 8.763 1.00 73.35 N ATOM 381 CA ARG A 28 12.124 -13.011 9.971 1.00 71.41 C ATOM 382 C ARG A 28 11.312 -14.211 10.451 1.00 64.12 C ATOM 383 O ARG A 28 11.332 -14.554 11.634 1.00 72.43 O ATOM 384 CB ARG A 28 11.195 -11.823 9.715 1.00 30.13 C ATOM 385 CG ARG A 28 11.896 -10.623 9.100 1.00 23.04 C ATOM 386 CD ARG A 28 12.871 -9.986 10.078 1.00 23.13 C ATOM 387 NE ARG A 28 13.522 -8.807 9.513 1.00 73.00 N ATOM 388 CZ ARG A 28 14.388 -8.054 10.182 1.00 70.13 C ATOM 389 NH1 ARG A 28 14.706 -8.356 11.433 1.00 64.12 N ATOM 390 NH2 ARG A 28 14.938 -6.997 9.599 1.00 41.43 N ATOM 0 H ARG A 28 12.595 -12.805 7.939 1.00 73.35 H new ATOM 0 HA ARG A 28 12.839 -12.743 10.749 1.00 71.41 H new ATOM 0 HB2 ARG A 28 10.388 -12.140 9.054 1.00 30.13 H new ATOM 0 HB3 ARG A 28 10.736 -11.522 10.657 1.00 30.13 H new ATOM 0 HG2 ARG A 28 12.430 -10.933 8.202 1.00 23.04 H new ATOM 0 HG3 ARG A 28 11.155 -9.886 8.791 1.00 23.04 H new ATOM 0 HD2 ARG A 28 12.340 -9.706 10.988 1.00 23.13 H new ATOM 0 HD3 ARG A 28 13.628 -10.717 10.363 1.00 23.13 H new ATOM 0 HE ARG A 28 13.299 -8.548 8.552 1.00 73.00 H new ATOM 0 HH11 ARG A 28 14.285 -9.168 11.884 1.00 64.12 H new ATOM 0 HH12 ARG A 28 15.371 -7.776 11.944 1.00 64.12 H new ATOM 0 HH21 ARG A 28 14.696 -6.762 8.636 1.00 41.43 H new ATOM 0 HH22 ARG A 28 15.603 -6.419 10.113 1.00 41.43 H new ATOM 404 N LEU A 29 10.600 -14.845 9.526 1.00 15.40 N ATOM 405 CA LEU A 29 9.780 -16.006 9.854 1.00 22.21 C ATOM 406 C LEU A 29 10.641 -17.147 10.388 1.00 43.43 C ATOM 407 O LEU A 29 10.163 -18.003 11.130 1.00 21.44 O ATOM 408 CB LEU A 29 9.004 -16.472 8.621 1.00 12.12 C ATOM 409 CG LEU A 29 9.767 -17.370 7.647 1.00 50.00 C ATOM 410 CD1 LEU A 29 9.418 -18.831 7.883 1.00 25.33 C ATOM 411 CD2 LEU A 29 9.466 -16.974 6.209 1.00 40.21 C ATOM 0 H LEU A 29 10.574 -14.575 8.543 1.00 15.40 H new ATOM 0 HA LEU A 29 9.074 -15.713 10.631 1.00 22.21 H new ATOM 0 HB2 LEU A 29 8.115 -17.007 8.957 1.00 12.12 H new ATOM 0 HB3 LEU A 29 8.660 -15.591 8.079 1.00 12.12 H new ATOM 0 HG LEU A 29 10.835 -17.240 7.823 1.00 50.00 H new ATOM 0 HD11 LEU A 29 9.970 -19.455 7.181 1.00 25.33 H new ATOM 0 HD12 LEU A 29 9.685 -19.109 8.903 1.00 25.33 H new ATOM 0 HD13 LEU A 29 8.348 -18.978 7.735 1.00 25.33 H new ATOM 0 HD21 LEU A 29 10.018 -17.624 5.530 1.00 40.21 H new ATOM 0 HD22 LEU A 29 8.397 -17.075 6.020 1.00 40.21 H new ATOM 0 HD23 LEU A 29 9.767 -15.939 6.046 1.00 40.21 H new ATOM 423 N ALA A 30 11.914 -17.149 10.005 1.00 20.22 N ATOM 424 CA ALA A 30 12.843 -18.181 10.448 1.00 32.44 C ATOM 425 C ALA A 30 12.907 -18.245 11.971 1.00 73.53 C ATOM 426 O ALA A 30 12.823 -19.322 12.560 1.00 60.11 O ATOM 427 CB ALA A 30 14.227 -17.929 9.870 1.00 24.13 C ATOM 0 H ALA A 30 12.325 -16.448 9.389 1.00 20.22 H new ATOM 0 HA ALA A 30 12.479 -19.142 10.085 1.00 32.44 H new ATOM 0 HB1 ALA A 30 14.910 -18.708 10.209 1.00 24.13 H new ATOM 0 HB2 ALA A 30 14.174 -17.942 8.781 1.00 24.13 H new ATOM 0 HB3 ALA A 30 14.590 -16.957 10.205 1.00 24.13 H new ATOM 433 N ASN A 31 13.056 -17.085 12.601 1.00 22.24 N ATOM 434 CA ASN A 31 13.133 -17.010 14.056 1.00 73.21 C ATOM 435 C ASN A 31 11.751 -16.786 14.662 1.00 11.04 C ATOM 436 O ASN A 31 11.479 -17.205 15.787 1.00 65.12 O ATOM 437 CB ASN A 31 14.077 -15.884 14.480 1.00 2.23 C ATOM 438 CG ASN A 31 14.589 -16.061 15.897 1.00 70.33 C ATOM 439 OD1 ASN A 31 14.130 -15.392 16.823 1.00 64.13 O ATOM 440 ND2 ASN A 31 15.545 -16.967 16.071 1.00 13.42 N ATOM 0 H ASN A 31 13.126 -16.184 12.128 1.00 22.24 H new ATOM 0 HA ASN A 31 13.523 -17.959 14.424 1.00 73.21 H new ATOM 0 HB2 ASN A 31 14.923 -15.845 13.793 1.00 2.23 H new ATOM 0 HB3 ASN A 31 13.558 -14.929 14.401 1.00 2.23 H new ATOM 0 HD21 ASN A 31 15.929 -17.131 17.002 1.00 13.42 H new ATOM 0 HD22 ASN A 31 15.895 -17.498 15.274 1.00 13.42 H new ATOM 447 N GLY A 32 10.880 -16.122 13.908 1.00 10.14 N ATOM 448 CA GLY A 32 9.537 -15.854 14.388 1.00 53.23 C ATOM 449 C GLY A 32 9.202 -14.375 14.379 1.00 24.34 C ATOM 450 O GLY A 32 9.080 -13.753 15.434 1.00 71.52 O ATOM 0 H GLY A 32 11.081 -15.765 12.974 1.00 10.14 H new ATOM 0 HA2 GLY A 32 8.819 -16.390 13.767 1.00 53.23 H new ATOM 0 HA3 GLY A 32 9.433 -16.241 15.402 1.00 53.23 H new ATOM 454 N GLY A 33 9.056 -13.810 13.185 1.00 50.21 N ATOM 455 CA GLY A 33 8.737 -12.399 13.066 1.00 22.02 C ATOM 456 C GLY A 33 7.621 -12.138 12.074 1.00 30.33 C ATOM 457 O GLY A 33 6.666 -12.909 11.988 1.00 62.23 O ATOM 0 H GLY A 33 9.153 -14.304 12.298 1.00 50.21 H new ATOM 0 HA2 GLY A 33 8.448 -12.011 14.043 1.00 22.02 H new ATOM 0 HA3 GLY A 33 9.628 -11.853 12.757 1.00 22.02 H new ATOM 461 N ASN A 34 7.740 -11.047 11.325 1.00 62.10 N ATOM 462 CA ASN A 34 6.732 -10.685 10.336 1.00 75.33 C ATOM 463 C ASN A 34 7.117 -11.201 8.952 1.00 12.24 C ATOM 464 O ASN A 34 7.607 -10.448 8.112 1.00 5.13 O ATOM 465 CB ASN A 34 6.550 -9.167 10.294 1.00 53.30 C ATOM 466 CG ASN A 34 5.506 -8.682 11.282 1.00 42.02 C ATOM 467 OD1 ASN A 34 5.738 -8.671 12.491 1.00 52.41 O ATOM 468 ND2 ASN A 34 4.349 -8.279 10.770 1.00 42.33 N ATOM 0 H ASN A 34 8.525 -10.398 11.384 1.00 62.10 H new ATOM 0 HA ASN A 34 5.790 -11.149 10.628 1.00 75.33 H new ATOM 0 HB2 ASN A 34 7.503 -8.684 10.510 1.00 53.30 H new ATOM 0 HB3 ASN A 34 6.261 -8.866 9.287 1.00 53.30 H new ATOM 0 HD21 ASN A 34 3.608 -7.943 11.386 1.00 42.33 H new ATOM 0 HD22 ASN A 34 4.201 -8.306 9.761 1.00 42.33 H new ATOM 475 N GLY A 35 6.890 -12.491 8.723 1.00 1.20 N ATOM 476 CA GLY A 35 7.219 -13.085 7.441 1.00 74.15 C ATOM 477 C GLY A 35 6.126 -14.003 6.930 1.00 54.33 C ATOM 478 O GLY A 35 4.946 -13.652 6.962 1.00 73.43 O ATOM 0 H GLY A 35 6.484 -13.135 9.402 1.00 1.20 H new ATOM 0 HA2 GLY A 35 7.395 -12.294 6.712 1.00 74.15 H new ATOM 0 HA3 GLY A 35 8.148 -13.647 7.532 1.00 74.15 H new ATOM 482 N PHE A 36 6.518 -15.180 6.455 1.00 34.52 N ATOM 483 CA PHE A 36 5.562 -16.150 5.932 1.00 24.44 C ATOM 484 C PHE A 36 4.956 -15.663 4.620 1.00 70.23 C ATOM 485 O PHE A 36 3.764 -15.842 4.371 1.00 53.34 O ATOM 486 CB PHE A 36 4.454 -16.408 6.955 1.00 74.12 C ATOM 487 CG PHE A 36 4.111 -17.862 7.114 1.00 53.25 C ATOM 488 CD1 PHE A 36 5.051 -18.761 7.588 1.00 24.34 C ATOM 489 CD2 PHE A 36 2.848 -18.329 6.787 1.00 14.22 C ATOM 490 CE1 PHE A 36 4.739 -20.100 7.736 1.00 11.30 C ATOM 491 CE2 PHE A 36 2.529 -19.666 6.933 1.00 3.21 C ATOM 492 CZ PHE A 36 3.476 -20.553 7.407 1.00 44.51 C ATOM 0 H PHE A 36 7.491 -15.486 6.421 1.00 34.52 H new ATOM 0 HA PHE A 36 6.095 -17.082 5.741 1.00 24.44 H new ATOM 0 HB2 PHE A 36 4.762 -16.008 7.921 1.00 74.12 H new ATOM 0 HB3 PHE A 36 3.559 -15.863 6.655 1.00 74.12 H new ATOM 0 HD1 PHE A 36 6.040 -18.412 7.845 1.00 24.34 H new ATOM 0 HD2 PHE A 36 2.104 -17.640 6.414 1.00 14.22 H new ATOM 0 HE1 PHE A 36 5.481 -20.790 8.108 1.00 11.30 H new ATOM 0 HE2 PHE A 36 1.540 -20.017 6.677 1.00 3.21 H new ATOM 0 HZ PHE A 36 3.230 -21.598 7.520 1.00 44.51 H new ATOM 502 N TRP A 37 5.785 -15.047 3.785 1.00 60.21 N ATOM 503 CA TRP A 37 5.331 -14.533 2.498 1.00 61.34 C ATOM 504 C TRP A 37 5.315 -15.637 1.446 1.00 42.12 C ATOM 505 O TRP A 37 4.682 -15.501 0.398 1.00 24.54 O ATOM 506 CB TRP A 37 6.231 -13.386 2.037 1.00 5.22 C ATOM 507 CG TRP A 37 7.146 -13.763 0.912 1.00 62.55 C ATOM 508 CD1 TRP A 37 8.202 -14.628 0.968 1.00 1.32 C ATOM 509 CD2 TRP A 37 7.087 -13.287 -0.437 1.00 72.34 C ATOM 510 NE1 TRP A 37 8.803 -14.717 -0.264 1.00 72.53 N ATOM 511 CE2 TRP A 37 8.137 -13.906 -1.144 1.00 10.40 C ATOM 512 CE3 TRP A 37 6.248 -12.401 -1.118 1.00 12.33 C ATOM 513 CZ2 TRP A 37 8.369 -13.663 -2.495 1.00 74.13 C ATOM 514 CZ3 TRP A 37 6.479 -12.161 -2.459 1.00 3.12 C ATOM 515 CH2 TRP A 37 7.532 -12.791 -3.136 1.00 52.53 C ATOM 0 H TRP A 37 6.775 -14.891 3.976 1.00 60.21 H new ATOM 0 HA TRP A 37 4.314 -14.160 2.622 1.00 61.34 H new ATOM 0 HB2 TRP A 37 5.608 -12.548 1.724 1.00 5.22 H new ATOM 0 HB3 TRP A 37 6.828 -13.041 2.881 1.00 5.22 H new ATOM 0 HD1 TRP A 37 8.518 -15.163 1.851 1.00 1.32 H new ATOM 0 HE1 TRP A 37 9.614 -15.294 -0.487 1.00 72.53 H new ATOM 0 HE3 TRP A 37 5.433 -11.912 -0.605 1.00 12.33 H new ATOM 0 HZ2 TRP A 37 9.181 -14.146 -3.019 1.00 74.13 H new ATOM 0 HZ3 TRP A 37 5.837 -11.477 -2.994 1.00 3.12 H new ATOM 0 HH2 TRP A 37 7.686 -12.584 -4.185 1.00 52.53 H new TER 526 TRP A 37