USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 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 1 LYS N :NH3+ -126:sc= -1.33 (180deg=-2.1) USER MOD Set 1.2: A 5 ASN : amide:sc= -0.212 X(o=-1.5,f=-2) 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 8 HIS : no HD1:sc=-0.000651 X(o=-0.00065,f=-0.26) USER MOD Single : A 9 SER OG : rot 180:sc= -0.346 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= -0.0911 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.806 K(o=-0.81,f=-2.1) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0336 X(o=-0.034,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0.055) USER MOD Single : A 34 ASN : amide:sc= -0.0659 K(o=-0.066,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.256 -1.404 -6.028 1.00 60.40 N ATOM 2 CA LYS A 1 2.173 -1.417 -4.572 1.00 74.24 C ATOM 3 C LYS A 1 3.430 -2.027 -3.961 1.00 34.33 C ATOM 4 O LYS A 1 3.372 -2.669 -2.912 1.00 24.34 O ATOM 5 CB LYS A 1 0.939 -2.201 -4.119 1.00 23.54 C ATOM 6 CG LYS A 1 -0.352 -1.407 -4.206 1.00 35.44 C ATOM 7 CD LYS A 1 -0.798 -1.223 -5.647 1.00 22.23 C ATOM 8 CE LYS A 1 -2.299 -0.996 -5.742 1.00 22.35 C ATOM 9 NZ LYS A 1 -2.655 0.440 -5.571 1.00 23.55 N ATOM 0 H1 LYS A 1 2.091 -0.438 -6.377 1.00 60.40 H new ATOM 0 H2 LYS A 1 3.201 -1.722 -6.325 1.00 60.40 H new ATOM 0 H3 LYS A 1 1.536 -2.042 -6.422 1.00 60.40 H new ATOM 0 HA LYS A 1 2.087 -0.386 -4.228 1.00 74.24 H new ATOM 0 HB2 LYS A 1 0.845 -3.099 -4.730 1.00 23.54 H new ATOM 0 HB3 LYS A 1 1.085 -2.529 -3.090 1.00 23.54 H new ATOM 0 HG2 LYS A 1 -1.134 -1.919 -3.645 1.00 35.44 H new ATOM 0 HG3 LYS A 1 -0.212 -0.432 -3.740 1.00 35.44 H new ATOM 0 HD2 LYS A 1 -0.272 -0.375 -6.086 1.00 22.23 H new ATOM 0 HD3 LYS A 1 -0.525 -2.103 -6.229 1.00 22.23 H new ATOM 0 HE2 LYS A 1 -2.659 -1.347 -6.709 1.00 22.35 H new ATOM 0 HE3 LYS A 1 -2.805 -1.589 -4.980 1.00 22.35 H new ATOM 0 HZ1 LYS A 1 -3.686 0.553 -5.642 1.00 23.55 H new ATOM 0 HZ2 LYS A 1 -2.334 0.768 -4.638 1.00 23.55 H new ATOM 0 HZ3 LYS A 1 -2.193 1.003 -6.313 1.00 23.55 H new ATOM 23 N TYR A 2 4.563 -1.822 -4.622 1.00 3.33 N ATOM 24 CA TYR A 2 5.834 -2.353 -4.143 1.00 41.41 C ATOM 25 C TYR A 2 6.396 -1.490 -3.017 1.00 55.20 C ATOM 26 O TYR A 2 5.712 -0.609 -2.495 1.00 1.40 O ATOM 27 CB TYR A 2 6.842 -2.432 -5.291 1.00 23.03 C ATOM 28 CG TYR A 2 6.269 -3.018 -6.561 1.00 55.42 C ATOM 29 CD1 TYR A 2 5.781 -4.319 -6.591 1.00 50.52 C ATOM 30 CD2 TYR A 2 6.215 -2.271 -7.732 1.00 12.15 C ATOM 31 CE1 TYR A 2 5.256 -4.858 -7.750 1.00 25.22 C ATOM 32 CE2 TYR A 2 5.691 -2.802 -8.894 1.00 53.22 C ATOM 33 CZ TYR A 2 5.213 -4.096 -8.898 1.00 41.34 C ATOM 34 OH TYR A 2 4.692 -4.629 -10.055 1.00 14.31 O ATOM 0 H TYR A 2 4.628 -1.292 -5.491 1.00 3.33 H new ATOM 0 HA TYR A 2 5.656 -3.355 -3.754 1.00 41.41 H new ATOM 0 HB2 TYR A 2 7.220 -1.431 -5.501 1.00 23.03 H new ATOM 0 HB3 TYR A 2 7.693 -3.035 -4.975 1.00 23.03 H new ATOM 0 HD1 TYR A 2 5.813 -4.919 -5.693 1.00 50.52 H new ATOM 0 HD2 TYR A 2 6.589 -1.258 -7.733 1.00 12.15 H new ATOM 0 HE1 TYR A 2 4.881 -5.871 -7.756 1.00 25.22 H new ATOM 0 HE2 TYR A 2 5.656 -2.207 -9.795 1.00 53.22 H new ATOM 0 HH TYR A 2 4.735 -3.961 -10.771 1.00 14.31 H new ATOM 44 N TYR A 3 7.645 -1.750 -2.648 1.00 51.33 N ATOM 45 CA TYR A 3 8.299 -0.999 -1.583 1.00 63.22 C ATOM 46 C TYR A 3 8.892 0.301 -2.118 1.00 23.21 C ATOM 47 O TYR A 3 9.064 1.269 -1.378 1.00 61.41 O ATOM 48 CB TYR A 3 9.397 -1.845 -0.935 1.00 52.20 C ATOM 49 CG TYR A 3 10.256 -1.075 0.043 1.00 72.50 C ATOM 50 CD1 TYR A 3 9.709 -0.528 1.197 1.00 23.10 C ATOM 51 CD2 TYR A 3 11.615 -0.897 -0.187 1.00 15.11 C ATOM 52 CE1 TYR A 3 10.490 0.176 2.093 1.00 43.22 C ATOM 53 CE2 TYR A 3 12.404 -0.195 0.704 1.00 34.41 C ATOM 54 CZ TYR A 3 11.837 0.340 1.842 1.00 32.41 C ATOM 55 OH TYR A 3 12.618 1.039 2.733 1.00 45.24 O ATOM 0 H TYR A 3 8.225 -2.475 -3.070 1.00 51.33 H new ATOM 0 HA TYR A 3 7.548 -0.752 -0.832 1.00 63.22 H new ATOM 0 HB2 TYR A 3 8.938 -2.687 -0.418 1.00 52.20 H new ATOM 0 HB3 TYR A 3 10.033 -2.260 -1.717 1.00 52.20 H new ATOM 0 HD1 TYR A 3 8.655 -0.655 1.397 1.00 23.10 H new ATOM 0 HD2 TYR A 3 12.062 -1.314 -1.077 1.00 15.11 H new ATOM 0 HE1 TYR A 3 10.049 0.596 2.985 1.00 43.22 H new ATOM 0 HE2 TYR A 3 13.459 -0.066 0.511 1.00 34.41 H new ATOM 0 HH TYR A 3 13.543 1.062 2.409 1.00 45.24 H new ATOM 65 N GLY A 4 9.203 0.315 -3.411 1.00 32.53 N ATOM 66 CA GLY A 4 9.773 1.500 -4.024 1.00 73.22 C ATOM 67 C GLY A 4 8.884 2.075 -5.109 1.00 42.23 C ATOM 68 O GLY A 4 8.767 3.292 -5.244 1.00 50.30 O ATOM 0 H GLY A 4 9.070 -0.473 -4.044 1.00 32.53 H new ATOM 0 HA2 GLY A 4 9.942 2.257 -3.258 1.00 73.22 H new ATOM 0 HA3 GLY A 4 10.746 1.254 -4.448 1.00 73.22 H new ATOM 72 N ASN A 5 8.258 1.198 -5.886 1.00 71.54 N ATOM 73 CA ASN A 5 7.377 1.626 -6.967 1.00 61.51 C ATOM 74 C ASN A 5 8.147 2.431 -8.010 1.00 32.34 C ATOM 75 O ASN A 5 7.939 3.634 -8.157 1.00 40.24 O ATOM 76 CB ASN A 5 6.223 2.462 -6.411 1.00 75.52 C ATOM 77 CG ASN A 5 5.494 1.762 -5.280 1.00 60.42 C ATOM 78 OD1 ASN A 5 5.919 1.815 -4.126 1.00 65.32 O ATOM 79 ND2 ASN A 5 4.390 1.100 -5.608 1.00 11.45 N ATOM 0 H ASN A 5 8.344 0.186 -5.788 1.00 71.54 H new ATOM 0 HA ASN A 5 6.973 0.735 -7.448 1.00 61.51 H new ATOM 0 HB2 ASN A 5 6.609 3.417 -6.055 1.00 75.52 H new ATOM 0 HB3 ASN A 5 5.518 2.682 -7.213 1.00 75.52 H new ATOM 0 HD21 ASN A 5 3.858 0.609 -4.890 1.00 11.45 H new ATOM 0 HD22 ASN A 5 4.075 1.083 -6.578 1.00 11.45 H new ATOM 86 N GLY A 6 9.037 1.757 -8.731 1.00 62.53 N ATOM 87 CA GLY A 6 9.824 2.425 -9.751 1.00 62.43 C ATOM 88 C GLY A 6 8.965 3.017 -10.851 1.00 4.22 C ATOM 89 O GLY A 6 8.339 2.288 -11.620 1.00 42.44 O ATOM 0 H GLY A 6 9.227 0.760 -8.627 1.00 62.53 H new ATOM 0 HA2 GLY A 6 10.414 3.217 -9.290 1.00 62.43 H new ATOM 0 HA3 GLY A 6 10.527 1.715 -10.186 1.00 62.43 H new ATOM 93 N VAL A 7 8.934 4.344 -10.925 1.00 14.13 N ATOM 94 CA VAL A 7 8.145 5.035 -11.938 1.00 35.33 C ATOM 95 C VAL A 7 8.834 4.989 -13.297 1.00 1.54 C ATOM 96 O VAL A 7 8.222 5.277 -14.326 1.00 35.44 O ATOM 97 CB VAL A 7 7.895 6.504 -11.549 1.00 42.24 C ATOM 98 CG1 VAL A 7 6.917 7.154 -12.517 1.00 24.33 C ATOM 99 CG2 VAL A 7 7.385 6.598 -10.119 1.00 71.34 C ATOM 0 H VAL A 7 9.446 4.962 -10.295 1.00 14.13 H new ATOM 0 HA VAL A 7 7.188 4.517 -12.002 1.00 35.33 H new ATOM 0 HB VAL A 7 8.841 7.043 -11.609 1.00 42.24 H new ATOM 0 HG11 VAL A 7 6.753 8.192 -12.226 1.00 24.33 H new ATOM 0 HG12 VAL A 7 7.328 7.121 -13.526 1.00 24.33 H new ATOM 0 HG13 VAL A 7 5.969 6.616 -12.493 1.00 24.33 H new ATOM 0 HG21 VAL A 7 7.214 7.643 -9.862 1.00 71.34 H new ATOM 0 HG22 VAL A 7 6.450 6.045 -10.029 1.00 71.34 H new ATOM 0 HG23 VAL A 7 8.125 6.174 -9.440 1.00 71.34 H new ATOM 109 N HIS A 8 10.113 4.626 -13.293 1.00 52.45 N ATOM 110 CA HIS A 8 10.887 4.542 -14.527 1.00 54.20 C ATOM 111 C HIS A 8 10.497 3.304 -15.329 1.00 25.10 C ATOM 112 O HIS A 8 9.789 3.399 -16.331 1.00 62.13 O ATOM 113 CB HIS A 8 12.383 4.512 -14.214 1.00 51.02 C ATOM 114 CG HIS A 8 12.888 5.771 -13.580 1.00 52.51 C ATOM 115 ND1 HIS A 8 12.621 6.115 -12.272 1.00 32.45 N ATOM 116 CD2 HIS A 8 13.649 6.772 -14.082 1.00 70.10 C ATOM 117 CE1 HIS A 8 13.194 7.272 -11.996 1.00 45.44 C ATOM 118 NE2 HIS A 8 13.825 7.692 -13.078 1.00 42.33 N ATOM 0 H HIS A 8 10.635 4.386 -12.450 1.00 52.45 H new ATOM 0 HA HIS A 8 10.667 5.425 -15.126 1.00 54.20 H new ATOM 0 HB2 HIS A 8 12.590 3.673 -13.550 1.00 51.02 H new ATOM 0 HB3 HIS A 8 12.935 4.333 -15.137 1.00 51.02 H new ATOM 0 HD2 HIS A 8 14.044 6.835 -15.085 1.00 70.10 H new ATOM 0 HE1 HIS A 8 13.154 7.787 -11.048 1.00 45.44 H new ATOM 0 HE2 HIS A 8 14.357 8.559 -13.155 1.00 42.33 H new ATOM 126 N SER A 9 10.966 2.143 -14.881 1.00 50.42 N ATOM 127 CA SER A 9 10.671 0.887 -15.560 1.00 33.12 C ATOM 128 C SER A 9 11.090 -0.304 -14.704 1.00 34.44 C ATOM 129 O SER A 9 12.279 -0.567 -14.522 1.00 1.31 O ATOM 130 CB SER A 9 11.384 0.833 -16.912 1.00 40.31 C ATOM 131 OG SER A 9 11.503 -0.501 -17.374 1.00 34.23 O ATOM 0 H SER A 9 11.551 2.047 -14.051 1.00 50.42 H new ATOM 0 HA SER A 9 9.595 0.835 -15.723 1.00 33.12 H new ATOM 0 HB2 SER A 9 10.832 1.426 -17.641 1.00 40.31 H new ATOM 0 HB3 SER A 9 12.374 1.280 -16.822 1.00 40.31 H new ATOM 0 HG SER A 9 11.961 -0.507 -18.240 1.00 34.23 H new ATOM 137 N THR A 10 10.103 -1.024 -14.178 1.00 53.04 N ATOM 138 CA THR A 10 10.367 -2.187 -13.340 1.00 52.43 C ATOM 139 C THR A 10 10.986 -3.319 -14.151 1.00 22.42 C ATOM 140 O THR A 10 11.492 -4.293 -13.592 1.00 13.25 O ATOM 141 CB THR A 10 9.079 -2.697 -12.666 1.00 64.32 C ATOM 142 OG1 THR A 10 8.212 -3.280 -13.645 1.00 72.01 O ATOM 143 CG2 THR A 10 8.357 -1.565 -11.951 1.00 24.30 C ATOM 0 H THR A 10 9.113 -0.821 -14.318 1.00 53.04 H new ATOM 0 HA THR A 10 11.070 -1.870 -12.570 1.00 52.43 H new ATOM 0 HB THR A 10 9.355 -3.452 -11.930 1.00 64.32 H new ATOM 0 HG1 THR A 10 7.396 -3.603 -13.209 1.00 72.01 H new ATOM 0 HG21 THR A 10 7.451 -1.950 -11.483 1.00 24.30 H new ATOM 0 HG22 THR A 10 9.009 -1.143 -11.186 1.00 24.30 H new ATOM 0 HG23 THR A 10 8.093 -0.790 -12.671 1.00 24.30 H new ATOM 151 N LYS A 11 10.945 -3.187 -15.472 1.00 54.42 N ATOM 152 CA LYS A 11 11.504 -4.198 -16.361 1.00 74.03 C ATOM 153 C LYS A 11 12.985 -4.417 -16.073 1.00 23.13 C ATOM 154 O LYS A 11 13.543 -5.465 -16.399 1.00 54.13 O ATOM 155 CB LYS A 11 11.313 -3.784 -17.822 1.00 44.32 C ATOM 156 CG LYS A 11 11.955 -4.739 -18.814 1.00 12.03 C ATOM 157 CD LYS A 11 11.345 -6.128 -18.725 1.00 13.34 C ATOM 158 CE LYS A 11 12.032 -7.100 -19.671 1.00 21.23 C ATOM 159 NZ LYS A 11 11.560 -8.498 -19.469 1.00 31.03 N ATOM 0 H LYS A 11 10.530 -2.388 -15.951 1.00 54.42 H new ATOM 0 HA LYS A 11 10.975 -5.134 -16.183 1.00 74.03 H new ATOM 0 HB2 LYS A 11 10.246 -3.715 -18.035 1.00 44.32 H new ATOM 0 HB3 LYS A 11 11.732 -2.788 -17.966 1.00 44.32 H new ATOM 0 HG2 LYS A 11 11.833 -4.351 -19.825 1.00 12.03 H new ATOM 0 HG3 LYS A 11 13.026 -4.798 -18.622 1.00 12.03 H new ATOM 0 HD2 LYS A 11 11.424 -6.497 -17.702 1.00 13.34 H new ATOM 0 HD3 LYS A 11 10.283 -6.076 -18.963 1.00 13.34 H new ATOM 0 HE2 LYS A 11 11.844 -6.798 -20.701 1.00 21.23 H new ATOM 0 HE3 LYS A 11 13.110 -7.055 -19.518 1.00 21.23 H new ATOM 0 HZ1 LYS A 11 12.052 -9.130 -20.133 1.00 31.03 H new ATOM 0 HZ2 LYS A 11 11.763 -8.795 -18.493 1.00 31.03 H new ATOM 0 HZ3 LYS A 11 10.535 -8.547 -19.640 1.00 31.03 H new ATOM 173 N SER A 12 13.617 -3.423 -15.458 1.00 2.53 N ATOM 174 CA SER A 12 15.035 -3.506 -15.127 1.00 70.12 C ATOM 175 C SER A 12 15.302 -4.663 -14.170 1.00 23.43 C ATOM 176 O SER A 12 16.435 -5.123 -14.035 1.00 63.51 O ATOM 177 CB SER A 12 15.513 -2.193 -14.504 1.00 64.14 C ATOM 178 OG SER A 12 15.873 -1.256 -15.504 1.00 44.24 O ATOM 0 H SER A 12 13.169 -2.550 -15.179 1.00 2.53 H new ATOM 0 HA SER A 12 15.588 -3.685 -16.049 1.00 70.12 H new ATOM 0 HB2 SER A 12 14.725 -1.776 -13.877 1.00 64.14 H new ATOM 0 HB3 SER A 12 16.368 -2.384 -13.856 1.00 64.14 H new ATOM 0 HG SER A 12 16.173 -0.425 -15.081 1.00 44.24 H new ATOM 184 N GLY A 13 14.249 -5.129 -13.506 1.00 33.44 N ATOM 185 CA GLY A 13 14.389 -6.229 -12.569 1.00 3.33 C ATOM 186 C GLY A 13 13.472 -6.089 -11.370 1.00 25.44 C ATOM 187 O GLY A 13 13.925 -5.790 -10.265 1.00 23.22 O ATOM 0 H GLY A 13 13.301 -4.765 -13.600 1.00 33.44 H new ATOM 0 HA2 GLY A 13 14.173 -7.167 -13.080 1.00 3.33 H new ATOM 0 HA3 GLY A 13 15.423 -6.282 -12.228 1.00 3.33 H new ATOM 191 N SER A 14 12.179 -6.305 -11.587 1.00 61.14 N ATOM 192 CA SER A 14 11.195 -6.196 -10.517 1.00 21.43 C ATOM 193 C SER A 14 11.386 -7.308 -9.489 1.00 55.01 C ATOM 194 O SER A 14 11.355 -7.065 -8.283 1.00 33.13 O ATOM 195 CB SER A 14 9.778 -6.254 -11.090 1.00 51.30 C ATOM 196 OG SER A 14 8.951 -7.109 -10.320 1.00 54.05 O ATOM 0 H SER A 14 11.788 -6.557 -12.495 1.00 61.14 H new ATOM 0 HA SER A 14 11.339 -5.236 -10.021 1.00 21.43 H new ATOM 0 HB2 SER A 14 9.350 -5.252 -11.112 1.00 51.30 H new ATOM 0 HB3 SER A 14 9.813 -6.608 -12.120 1.00 51.30 H new ATOM 0 HG SER A 14 8.050 -7.127 -10.706 1.00 54.05 H new ATOM 202 N SER A 15 11.582 -8.529 -9.977 1.00 3.32 N ATOM 203 CA SER A 15 11.774 -9.680 -9.102 1.00 40.40 C ATOM 204 C SER A 15 13.097 -9.576 -8.350 1.00 3.32 C ATOM 205 O SER A 15 13.180 -9.906 -7.167 1.00 31.42 O ATOM 206 CB SER A 15 11.736 -10.976 -9.914 1.00 2.22 C ATOM 207 OG SER A 15 10.444 -11.205 -10.449 1.00 2.20 O ATOM 0 H SER A 15 11.612 -8.747 -10.973 1.00 3.32 H new ATOM 0 HA SER A 15 10.963 -9.692 -8.374 1.00 40.40 H new ATOM 0 HB2 SER A 15 12.464 -10.923 -10.723 1.00 2.22 H new ATOM 0 HB3 SER A 15 12.024 -11.815 -9.280 1.00 2.22 H new ATOM 0 HG SER A 15 10.447 -12.038 -10.965 1.00 2.20 H new ATOM 213 N VAL A 16 14.132 -9.114 -9.045 1.00 54.44 N ATOM 214 CA VAL A 16 15.452 -8.965 -8.445 1.00 14.54 C ATOM 215 C VAL A 16 15.484 -7.790 -7.473 1.00 34.32 C ATOM 216 O VAL A 16 16.134 -7.852 -6.430 1.00 50.14 O ATOM 217 CB VAL A 16 16.537 -8.758 -9.518 1.00 13.00 C ATOM 218 CG1 VAL A 16 17.920 -8.756 -8.886 1.00 21.34 C ATOM 219 CG2 VAL A 16 16.434 -9.830 -10.592 1.00 72.22 C ATOM 0 H VAL A 16 14.081 -8.836 -10.025 1.00 54.44 H new ATOM 0 HA VAL A 16 15.659 -9.888 -7.903 1.00 14.54 H new ATOM 0 HB VAL A 16 16.378 -7.788 -9.988 1.00 13.00 H new ATOM 0 HG11 VAL A 16 18.673 -8.609 -9.660 1.00 21.34 H new ATOM 0 HG12 VAL A 16 17.986 -7.948 -8.157 1.00 21.34 H new ATOM 0 HG13 VAL A 16 18.094 -9.710 -8.388 1.00 21.34 H new ATOM 0 HG21 VAL A 16 17.208 -9.669 -11.342 1.00 72.22 H new ATOM 0 HG22 VAL A 16 16.567 -10.813 -10.139 1.00 72.22 H new ATOM 0 HG23 VAL A 16 15.453 -9.778 -11.065 1.00 72.22 H new ATOM 229 N ASN A 17 14.776 -6.721 -7.822 1.00 0.20 N ATOM 230 CA ASN A 17 14.723 -5.531 -6.980 1.00 62.11 C ATOM 231 C ASN A 17 13.790 -5.746 -5.792 1.00 64.22 C ATOM 232 O ASN A 17 14.241 -5.931 -4.662 1.00 23.32 O ATOM 233 CB ASN A 17 14.258 -4.324 -7.796 1.00 54.44 C ATOM 234 CG ASN A 17 15.314 -3.843 -8.772 1.00 63.23 C ATOM 235 OD1 ASN A 17 16.415 -4.391 -8.832 1.00 70.31 O ATOM 236 ND2 ASN A 17 14.983 -2.814 -9.543 1.00 43.30 N ATOM 0 H ASN A 17 14.231 -6.654 -8.682 1.00 0.20 H new ATOM 0 HA ASN A 17 15.727 -5.340 -6.601 1.00 62.11 H new ATOM 0 HB2 ASN A 17 13.353 -4.587 -8.344 1.00 54.44 H new ATOM 0 HB3 ASN A 17 13.996 -3.511 -7.119 1.00 54.44 H new ATOM 0 HD21 ASN A 17 15.653 -2.447 -10.219 1.00 43.30 H new ATOM 0 HD22 ASN A 17 14.059 -2.391 -9.459 1.00 43.30 H new ATOM 243 N TRP A 18 12.489 -5.721 -6.057 1.00 23.01 N ATOM 244 CA TRP A 18 11.493 -5.914 -5.010 1.00 14.04 C ATOM 245 C TRP A 18 11.795 -7.166 -4.194 1.00 25.01 C ATOM 246 O TRP A 18 11.726 -7.150 -2.966 1.00 2.12 O ATOM 247 CB TRP A 18 10.094 -6.014 -5.620 1.00 71.25 C ATOM 248 CG TRP A 18 9.817 -4.957 -6.646 1.00 74.23 C ATOM 249 CD1 TRP A 18 9.250 -5.137 -7.876 1.00 14.14 C ATOM 250 CD2 TRP A 18 10.096 -3.558 -6.532 1.00 1.32 C ATOM 251 NE1 TRP A 18 9.160 -3.933 -8.532 1.00 73.33 N ATOM 252 CE2 TRP A 18 9.671 -2.949 -7.729 1.00 3.20 C ATOM 253 CE3 TRP A 18 10.662 -2.759 -5.534 1.00 74.31 C ATOM 254 CZ2 TRP A 18 9.797 -1.580 -7.953 1.00 34.41 C ATOM 255 CZ3 TRP A 18 10.786 -1.401 -5.758 1.00 35.40 C ATOM 256 CH2 TRP A 18 10.354 -0.823 -6.959 1.00 40.30 C ATOM 0 H TRP A 18 12.099 -5.569 -6.987 1.00 23.01 H new ATOM 0 HA TRP A 18 11.531 -5.051 -4.345 1.00 14.04 H new ATOM 0 HB2 TRP A 18 9.975 -6.996 -6.079 1.00 71.25 H new ATOM 0 HB3 TRP A 18 9.352 -5.941 -4.824 1.00 71.25 H new ATOM 0 HD1 TRP A 18 8.921 -6.086 -8.274 1.00 14.14 H new ATOM 0 HE1 TRP A 18 8.775 -3.795 -9.466 1.00 73.33 H new ATOM 0 HE3 TRP A 18 10.996 -3.195 -4.604 1.00 74.31 H new ATOM 0 HZ2 TRP A 18 9.467 -1.132 -8.879 1.00 34.41 H new ATOM 0 HZ3 TRP A 18 11.223 -0.775 -4.994 1.00 35.40 H new ATOM 0 HH2 TRP A 18 10.463 0.242 -7.103 1.00 40.30 H new ATOM 267 N GLY A 19 12.132 -8.251 -4.885 1.00 51.13 N ATOM 268 CA GLY A 19 12.440 -9.496 -4.207 1.00 64.44 C ATOM 269 C GLY A 19 13.471 -9.319 -3.110 1.00 62.52 C ATOM 270 O GLY A 19 13.291 -9.810 -1.996 1.00 52.02 O ATOM 0 H GLY A 19 12.197 -8.290 -5.902 1.00 51.13 H new ATOM 0 HA2 GLY A 19 11.526 -9.909 -3.779 1.00 64.44 H new ATOM 0 HA3 GLY A 19 12.808 -10.221 -4.934 1.00 64.44 H new ATOM 274 N GLU A 20 14.555 -8.618 -3.426 1.00 64.13 N ATOM 275 CA GLU A 20 15.620 -8.381 -2.458 1.00 52.33 C ATOM 276 C GLU A 20 15.122 -7.517 -1.303 1.00 32.01 C ATOM 277 O GLU A 20 15.531 -7.699 -0.157 1.00 20.12 O ATOM 278 CB GLU A 20 16.814 -7.706 -3.136 1.00 24.02 C ATOM 279 CG GLU A 20 18.155 -8.302 -2.740 1.00 71.01 C ATOM 280 CD GLU A 20 18.849 -7.506 -1.652 1.00 42.45 C ATOM 281 OE1 GLU A 20 19.051 -6.288 -1.846 1.00 61.44 O ATOM 282 OE2 GLU A 20 19.191 -8.099 -0.608 1.00 52.22 O ATOM 0 H GLU A 20 14.719 -8.204 -4.344 1.00 64.13 H new ATOM 0 HA GLU A 20 15.935 -9.345 -2.059 1.00 52.33 H new ATOM 0 HB2 GLU A 20 16.697 -7.781 -4.217 1.00 24.02 H new ATOM 0 HB3 GLU A 20 16.810 -6.645 -2.888 1.00 24.02 H new ATOM 0 HG2 GLU A 20 18.006 -9.326 -2.397 1.00 71.01 H new ATOM 0 HG3 GLU A 20 18.800 -8.350 -3.617 1.00 71.01 H new ATOM 289 N ALA A 21 14.236 -6.576 -1.614 1.00 64.12 N ATOM 290 CA ALA A 21 13.681 -5.685 -0.603 1.00 62.10 C ATOM 291 C ALA A 21 12.798 -6.450 0.377 1.00 11.41 C ATOM 292 O ALA A 21 13.058 -6.465 1.580 1.00 32.54 O ATOM 293 CB ALA A 21 12.893 -4.564 -1.263 1.00 54.23 C ATOM 0 H ALA A 21 13.887 -6.411 -2.558 1.00 64.12 H new ATOM 0 HA ALA A 21 14.509 -5.251 -0.043 1.00 62.10 H new ATOM 0 HB1 ALA A 21 12.484 -3.906 -0.496 1.00 54.23 H new ATOM 0 HB2 ALA A 21 13.551 -3.993 -1.918 1.00 54.23 H new ATOM 0 HB3 ALA A 21 12.078 -4.988 -1.849 1.00 54.23 H new ATOM 299 N PHE A 22 11.752 -7.082 -0.145 1.00 64.12 N ATOM 300 CA PHE A 22 10.829 -7.847 0.685 1.00 62.55 C ATOM 301 C PHE A 22 11.548 -9.004 1.373 1.00 72.21 C ATOM 302 O PHE A 22 11.129 -9.466 2.435 1.00 41.45 O ATOM 303 CB PHE A 22 9.673 -8.382 -0.162 1.00 74.44 C ATOM 304 CG PHE A 22 8.908 -7.307 -0.881 1.00 22.34 C ATOM 305 CD1 PHE A 22 8.599 -6.116 -0.245 1.00 5.35 C ATOM 306 CD2 PHE A 22 8.499 -7.488 -2.192 1.00 31.01 C ATOM 307 CE1 PHE A 22 7.896 -5.125 -0.903 1.00 34.20 C ATOM 308 CE2 PHE A 22 7.795 -6.501 -2.856 1.00 0.23 C ATOM 309 CZ PHE A 22 7.494 -5.317 -2.210 1.00 71.55 C ATOM 0 H PHE A 22 11.522 -7.079 -1.139 1.00 64.12 H new ATOM 0 HA PHE A 22 10.432 -7.182 1.452 1.00 62.55 H new ATOM 0 HB2 PHE A 22 10.066 -9.088 -0.893 1.00 74.44 H new ATOM 0 HB3 PHE A 22 8.989 -8.936 0.480 1.00 74.44 H new ATOM 0 HD1 PHE A 22 8.911 -5.960 0.777 1.00 5.35 H new ATOM 0 HD2 PHE A 22 8.733 -8.411 -2.701 1.00 31.01 H new ATOM 0 HE1 PHE A 22 7.661 -4.201 -0.395 1.00 34.20 H new ATOM 0 HE2 PHE A 22 7.481 -6.655 -3.878 1.00 0.23 H new ATOM 0 HZ PHE A 22 6.945 -4.543 -2.726 1.00 71.55 H new ATOM 319 N SER A 23 12.632 -9.468 0.760 1.00 70.33 N ATOM 320 CA SER A 23 13.407 -10.574 1.310 1.00 22.01 C ATOM 321 C SER A 23 13.983 -10.208 2.675 1.00 54.33 C ATOM 322 O SER A 23 14.101 -11.056 3.558 1.00 5.14 O ATOM 323 CB SER A 23 14.538 -10.958 0.354 1.00 52.14 C ATOM 324 OG SER A 23 15.579 -11.632 1.039 1.00 1.41 O ATOM 0 H SER A 23 12.994 -9.095 -0.118 1.00 70.33 H new ATOM 0 HA SER A 23 12.739 -11.427 1.433 1.00 22.01 H new ATOM 0 HB2 SER A 23 14.147 -11.596 -0.439 1.00 52.14 H new ATOM 0 HB3 SER A 23 14.934 -10.062 -0.124 1.00 52.14 H new ATOM 0 HG SER A 23 16.288 -11.868 0.405 1.00 1.41 H new ATOM 330 N ALA A 24 14.338 -8.938 2.838 1.00 3.33 N ATOM 331 CA ALA A 24 14.899 -8.457 4.095 1.00 64.21 C ATOM 332 C ALA A 24 13.984 -8.790 5.268 1.00 75.01 C ATOM 333 O ALA A 24 14.447 -9.015 6.385 1.00 34.12 O ATOM 334 CB ALA A 24 15.145 -6.957 4.024 1.00 64.42 C ATOM 0 H ALA A 24 14.247 -8.224 2.116 1.00 3.33 H new ATOM 0 HA ALA A 24 15.851 -8.963 4.256 1.00 64.21 H new ATOM 0 HB1 ALA A 24 15.564 -6.612 4.969 1.00 64.42 H new ATOM 0 HB2 ALA A 24 15.845 -6.741 3.217 1.00 64.42 H new ATOM 0 HB3 ALA A 24 14.203 -6.442 3.835 1.00 64.42 H new ATOM 340 N GLY A 25 12.680 -8.819 5.006 1.00 42.22 N ATOM 341 CA GLY A 25 11.720 -9.124 6.050 1.00 21.03 C ATOM 342 C GLY A 25 11.384 -10.601 6.115 1.00 0.33 C ATOM 343 O GLY A 25 11.152 -11.145 7.195 1.00 60.22 O ATOM 0 H GLY A 25 12.272 -8.637 4.089 1.00 42.22 H new ATOM 0 HA2 GLY A 25 12.120 -8.803 7.012 1.00 21.03 H new ATOM 0 HA3 GLY A 25 10.807 -8.554 5.878 1.00 21.03 H new ATOM 347 N VAL A 26 11.356 -11.251 4.956 1.00 32.24 N ATOM 348 CA VAL A 26 11.045 -12.674 4.886 1.00 51.13 C ATOM 349 C VAL A 26 11.972 -13.484 5.784 1.00 22.52 C ATOM 350 O VAL A 26 11.551 -14.454 6.416 1.00 62.22 O ATOM 351 CB VAL A 26 11.156 -13.202 3.443 1.00 55.41 C ATOM 352 CG1 VAL A 26 10.858 -14.692 3.395 1.00 35.41 C ATOM 353 CG2 VAL A 26 10.220 -12.433 2.522 1.00 44.23 C ATOM 0 H VAL A 26 11.545 -10.815 4.053 1.00 32.24 H new ATOM 0 HA VAL A 26 10.017 -12.791 5.230 1.00 51.13 H new ATOM 0 HB VAL A 26 12.178 -13.049 3.096 1.00 55.41 H new ATOM 0 HG11 VAL A 26 10.941 -15.047 2.368 1.00 35.41 H new ATOM 0 HG12 VAL A 26 11.572 -15.226 4.022 1.00 35.41 H new ATOM 0 HG13 VAL A 26 9.847 -14.873 3.760 1.00 35.41 H new ATOM 0 HG21 VAL A 26 10.311 -12.819 1.507 1.00 44.23 H new ATOM 0 HG22 VAL A 26 9.192 -12.553 2.865 1.00 44.23 H new ATOM 0 HG23 VAL A 26 10.485 -11.376 2.534 1.00 44.23 H new ATOM 363 N HIS A 27 13.238 -13.081 5.837 1.00 14.44 N ATOM 364 CA HIS A 27 14.226 -13.769 6.660 1.00 32.02 C ATOM 365 C HIS A 27 13.863 -13.674 8.139 1.00 34.10 C ATOM 366 O HIS A 27 13.882 -14.673 8.858 1.00 35.21 O ATOM 367 CB HIS A 27 15.616 -13.178 6.426 1.00 64.33 C ATOM 368 CG HIS A 27 16.732 -14.109 6.791 1.00 12.52 C ATOM 369 ND1 HIS A 27 18.054 -13.850 6.497 1.00 20.33 N ATOM 370 CD2 HIS A 27 16.716 -15.301 7.432 1.00 3.42 C ATOM 371 CE1 HIS A 27 18.803 -14.844 6.940 1.00 64.21 C ATOM 372 NE2 HIS A 27 18.016 -15.737 7.512 1.00 72.12 N ATOM 0 H HIS A 27 13.603 -12.282 5.320 1.00 14.44 H new ATOM 0 HA HIS A 27 14.233 -14.820 6.372 1.00 32.02 H new ATOM 0 HB2 HIS A 27 15.713 -12.902 5.376 1.00 64.33 H new ATOM 0 HB3 HIS A 27 15.714 -12.261 7.007 1.00 64.33 H new ATOM 0 HD2 HIS A 27 15.844 -15.814 7.810 1.00 3.42 H new ATOM 0 HE1 HIS A 27 19.877 -14.914 6.850 1.00 64.21 H new ATOM 0 HE2 HIS A 27 18.324 -16.609 7.943 1.00 72.12 H new ATOM 380 N ARG A 28 13.533 -12.467 8.586 1.00 0.31 N ATOM 381 CA ARG A 28 13.168 -12.241 9.979 1.00 34.44 C ATOM 382 C ARG A 28 11.887 -12.992 10.334 1.00 65.20 C ATOM 383 O ARG A 28 11.828 -13.700 11.340 1.00 5.14 O ATOM 384 CB ARG A 28 12.985 -10.746 10.246 1.00 71.05 C ATOM 385 CG ARG A 28 14.280 -9.953 10.177 1.00 15.45 C ATOM 386 CD ARG A 28 15.295 -10.455 11.192 1.00 14.34 C ATOM 387 NE ARG A 28 16.309 -9.449 11.496 1.00 53.41 N ATOM 388 CZ ARG A 28 17.140 -9.531 12.529 1.00 60.33 C ATOM 389 NH1 ARG A 28 17.078 -10.568 13.352 1.00 21.44 N ATOM 390 NH2 ARG A 28 18.036 -8.576 12.739 1.00 41.51 N ATOM 0 H ARG A 28 13.511 -11.630 8.003 1.00 0.31 H new ATOM 0 HA ARG A 28 13.977 -12.618 10.605 1.00 34.44 H new ATOM 0 HB2 ARG A 28 12.281 -10.339 9.520 1.00 71.05 H new ATOM 0 HB3 ARG A 28 12.539 -10.613 11.232 1.00 71.05 H new ATOM 0 HG2 ARG A 28 14.700 -10.027 9.174 1.00 15.45 H new ATOM 0 HG3 ARG A 28 14.072 -8.899 10.359 1.00 15.45 H new ATOM 0 HD2 ARG A 28 14.780 -10.739 12.110 1.00 14.34 H new ATOM 0 HD3 ARG A 28 15.779 -11.353 10.807 1.00 14.34 H new ATOM 0 HE ARG A 28 16.383 -8.639 10.881 1.00 53.41 H new ATOM 0 HH11 ARG A 28 16.391 -11.305 13.193 1.00 21.44 H new ATOM 0 HH12 ARG A 28 17.717 -10.629 14.145 1.00 21.44 H new ATOM 0 HH21 ARG A 28 18.088 -7.777 12.107 1.00 41.51 H new ATOM 0 HH22 ARG A 28 18.673 -8.640 13.533 1.00 41.51 H new ATOM 404 N LEU A 29 10.865 -12.833 9.502 1.00 54.15 N ATOM 405 CA LEU A 29 9.584 -13.495 9.727 1.00 64.12 C ATOM 406 C LEU A 29 9.744 -15.012 9.702 1.00 41.14 C ATOM 407 O LEU A 29 8.955 -15.739 10.304 1.00 21.00 O ATOM 408 CB LEU A 29 8.570 -13.060 8.668 1.00 35.12 C ATOM 409 CG LEU A 29 8.379 -11.552 8.501 1.00 71.22 C ATOM 410 CD1 LEU A 29 7.840 -11.233 7.115 1.00 11.10 C ATOM 411 CD2 LEU A 29 7.448 -11.010 9.575 1.00 12.33 C ATOM 0 H LEU A 29 10.897 -12.251 8.665 1.00 54.15 H new ATOM 0 HA LEU A 29 9.219 -13.203 10.712 1.00 64.12 H new ATOM 0 HB2 LEU A 29 8.876 -13.476 7.708 1.00 35.12 H new ATOM 0 HB3 LEU A 29 7.605 -13.503 8.914 1.00 35.12 H new ATOM 0 HG LEU A 29 9.349 -11.068 8.612 1.00 71.22 H new ATOM 0 HD11 LEU A 29 7.710 -10.155 7.014 1.00 11.10 H new ATOM 0 HD12 LEU A 29 8.543 -11.586 6.361 1.00 11.10 H new ATOM 0 HD13 LEU A 29 6.879 -11.729 6.975 1.00 11.10 H new ATOM 0 HD21 LEU A 29 7.324 -9.935 9.440 1.00 12.33 H new ATOM 0 HD22 LEU A 29 6.478 -11.500 9.496 1.00 12.33 H new ATOM 0 HD23 LEU A 29 7.875 -11.205 10.559 1.00 12.33 H new ATOM 423 N ALA A 30 10.772 -15.482 9.002 1.00 54.11 N ATOM 424 CA ALA A 30 11.037 -16.912 8.902 1.00 45.41 C ATOM 425 C ALA A 30 11.171 -17.543 10.283 1.00 32.24 C ATOM 426 O ALA A 30 10.928 -18.737 10.457 1.00 53.44 O ATOM 427 CB ALA A 30 12.296 -17.158 8.083 1.00 72.41 C ATOM 0 H ALA A 30 11.434 -14.894 8.496 1.00 54.11 H new ATOM 0 HA ALA A 30 10.191 -17.380 8.398 1.00 45.41 H new ATOM 0 HB1 ALA A 30 12.483 -18.230 8.016 1.00 72.41 H new ATOM 0 HB2 ALA A 30 12.164 -16.749 7.081 1.00 72.41 H new ATOM 0 HB3 ALA A 30 13.144 -16.671 8.565 1.00 72.41 H new ATOM 433 N ASN A 31 11.559 -16.734 11.264 1.00 63.32 N ATOM 434 CA ASN A 31 11.726 -17.215 12.631 1.00 62.15 C ATOM 435 C ASN A 31 10.393 -17.219 13.372 1.00 20.43 C ATOM 436 O ASN A 31 10.185 -18.010 14.292 1.00 53.14 O ATOM 437 CB ASN A 31 12.737 -16.344 13.380 1.00 73.22 C ATOM 438 CG ASN A 31 14.105 -16.353 12.726 1.00 71.42 C ATOM 439 OD1 ASN A 31 14.463 -15.429 11.996 1.00 55.30 O ATOM 440 ND2 ASN A 31 14.877 -17.402 12.985 1.00 5.12 N ATOM 0 H ASN A 31 11.764 -15.743 11.138 1.00 63.32 H new ATOM 0 HA ASN A 31 12.100 -18.238 12.587 1.00 62.15 H new ATOM 0 HB2 ASN A 31 12.366 -15.320 13.426 1.00 73.22 H new ATOM 0 HB3 ASN A 31 12.826 -16.697 14.407 1.00 73.22 H new ATOM 0 HD21 ASN A 31 15.808 -17.464 12.573 1.00 5.12 H new ATOM 0 HD22 ASN A 31 14.539 -18.145 13.596 1.00 5.12 H new ATOM 447 N GLY A 32 9.492 -16.330 12.965 1.00 3.01 N ATOM 448 CA GLY A 32 8.190 -16.248 13.601 1.00 25.11 C ATOM 449 C GLY A 32 7.394 -15.044 13.139 1.00 4.34 C ATOM 450 O GLY A 32 7.408 -13.997 13.786 1.00 41.14 O ATOM 0 H GLY A 32 9.641 -15.665 12.206 1.00 3.01 H new ATOM 0 HA2 GLY A 32 7.627 -17.156 13.387 1.00 25.11 H new ATOM 0 HA3 GLY A 32 8.320 -16.201 14.682 1.00 25.11 H new ATOM 454 N GLY A 33 6.699 -15.191 12.016 1.00 52.02 N ATOM 455 CA GLY A 33 5.905 -14.098 11.486 1.00 15.13 C ATOM 456 C GLY A 33 5.376 -14.386 10.095 1.00 35.34 C ATOM 457 O GLY A 33 5.328 -13.498 9.246 1.00 41.12 O ATOM 0 H GLY A 33 6.671 -16.048 11.463 1.00 52.02 H new ATOM 0 HA2 GLY A 33 5.068 -13.903 12.156 1.00 15.13 H new ATOM 0 HA3 GLY A 33 6.511 -13.192 11.461 1.00 15.13 H new ATOM 461 N ASN A 34 4.978 -15.633 9.862 1.00 42.12 N ATOM 462 CA ASN A 34 4.452 -16.037 8.563 1.00 41.42 C ATOM 463 C ASN A 34 5.495 -15.837 7.467 1.00 1.45 C ATOM 464 O ASN A 34 5.176 -15.395 6.365 1.00 54.33 O ATOM 465 CB ASN A 34 3.189 -15.240 8.231 1.00 34.11 C ATOM 466 CG ASN A 34 2.315 -15.941 7.209 1.00 32.31 C ATOM 467 OD1 ASN A 34 2.610 -17.059 6.786 1.00 43.03 O ATOM 468 ND2 ASN A 34 1.232 -15.286 6.807 1.00 0.24 N ATOM 0 H ASN A 34 5.010 -16.380 10.555 1.00 42.12 H new ATOM 0 HA ASN A 34 4.203 -17.097 8.614 1.00 41.42 H new ATOM 0 HB2 ASN A 34 2.616 -15.076 9.144 1.00 34.11 H new ATOM 0 HB3 ASN A 34 3.472 -14.258 7.851 1.00 34.11 H new ATOM 0 HD21 ASN A 34 0.606 -15.708 6.121 1.00 0.24 H new ATOM 0 HD22 ASN A 34 1.026 -14.361 7.184 1.00 0.24 H new ATOM 475 N GLY A 35 6.745 -16.166 7.780 1.00 32.12 N ATOM 476 CA GLY A 35 7.816 -16.016 6.813 1.00 72.25 C ATOM 477 C GLY A 35 7.908 -17.194 5.862 1.00 13.25 C ATOM 478 O GLY A 35 7.689 -17.049 4.660 1.00 51.14 O ATOM 0 H GLY A 35 7.035 -16.534 8.686 1.00 32.12 H new ATOM 0 HA2 GLY A 35 7.659 -15.102 6.240 1.00 72.25 H new ATOM 0 HA3 GLY A 35 8.764 -15.903 7.340 1.00 72.25 H new ATOM 482 N PHE A 36 8.234 -18.363 6.402 1.00 21.53 N ATOM 483 CA PHE A 36 8.357 -19.571 5.594 1.00 44.22 C ATOM 484 C PHE A 36 7.873 -20.794 6.366 1.00 20.41 C ATOM 485 O PHE A 36 6.964 -21.499 5.927 1.00 12.41 O ATOM 486 CB PHE A 36 9.810 -19.771 5.157 1.00 60.50 C ATOM 487 CG PHE A 36 9.961 -20.699 3.985 1.00 10.21 C ATOM 488 CD1 PHE A 36 9.961 -22.072 4.167 1.00 32.31 C ATOM 489 CD2 PHE A 36 10.104 -20.197 2.702 1.00 54.25 C ATOM 490 CE1 PHE A 36 10.099 -22.928 3.091 1.00 62.51 C ATOM 491 CE2 PHE A 36 10.242 -21.048 1.622 1.00 71.05 C ATOM 492 CZ PHE A 36 10.241 -22.415 1.817 1.00 71.45 C ATOM 0 H PHE A 36 8.418 -18.500 7.396 1.00 21.53 H new ATOM 0 HA PHE A 36 7.731 -19.452 4.709 1.00 44.22 H new ATOM 0 HB2 PHE A 36 10.241 -18.803 4.902 1.00 60.50 H new ATOM 0 HB3 PHE A 36 10.383 -20.163 5.997 1.00 60.50 H new ATOM 0 HD1 PHE A 36 9.852 -22.478 5.162 1.00 32.31 H new ATOM 0 HD2 PHE A 36 10.108 -19.129 2.544 1.00 54.25 H new ATOM 0 HE1 PHE A 36 10.096 -23.997 3.246 1.00 62.51 H new ATOM 0 HE2 PHE A 36 10.351 -20.644 0.626 1.00 71.05 H new ATOM 0 HZ PHE A 36 10.351 -23.082 0.975 1.00 71.45 H new ATOM 502 N TRP A 37 8.487 -21.041 7.517 1.00 3.35 N ATOM 503 CA TRP A 37 8.120 -22.180 8.351 1.00 13.53 C ATOM 504 C TRP A 37 7.891 -23.425 7.502 1.00 44.11 C ATOM 505 O TRP A 37 8.527 -24.458 7.713 1.00 42.01 O ATOM 506 CB TRP A 37 6.861 -21.861 9.160 1.00 41.32 C ATOM 507 CG TRP A 37 5.599 -21.964 8.359 1.00 54.33 C ATOM 508 CD1 TRP A 37 4.891 -20.934 7.808 1.00 42.43 C ATOM 509 CD2 TRP A 37 4.893 -23.163 8.021 1.00 65.12 C ATOM 510 NE1 TRP A 37 3.789 -21.420 7.148 1.00 73.44 N ATOM 511 CE2 TRP A 37 3.768 -22.785 7.263 1.00 71.22 C ATOM 512 CE3 TRP A 37 5.104 -24.519 8.283 1.00 64.41 C ATOM 513 CZ2 TRP A 37 2.858 -23.715 6.767 1.00 22.42 C ATOM 514 CZ3 TRP A 37 4.200 -25.441 7.791 1.00 64.44 C ATOM 515 CH2 TRP A 37 3.089 -25.037 7.039 1.00 2.50 C ATOM 0 H TRP A 37 9.242 -20.468 7.895 1.00 3.35 H new ATOM 0 HA TRP A 37 8.944 -22.377 9.037 1.00 13.53 H new ATOM 0 HB2 TRP A 37 6.801 -22.542 10.009 1.00 41.32 H new ATOM 0 HB3 TRP A 37 6.944 -20.853 9.566 1.00 41.32 H new ATOM 0 HD1 TRP A 37 5.159 -19.890 7.881 1.00 42.43 H new ATOM 0 HE1 TRP A 37 3.098 -20.856 6.653 1.00 73.44 H new ATOM 0 HE3 TRP A 37 5.958 -24.841 8.860 1.00 64.41 H new ATOM 0 HZ2 TRP A 37 2.001 -23.405 6.188 1.00 22.42 H new ATOM 0 HZ3 TRP A 37 4.353 -26.492 7.990 1.00 64.44 H new ATOM 0 HH2 TRP A 37 2.402 -25.782 6.667 1.00 2.50 H new TER 526 TRP A 37