USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 252 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 USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0 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 X(o=0,f=-0.21) USER MOD Single : A 8 HIS : no HD1:sc= -1.98 K(o=-2,f=-3.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.147 X(o=-0.15,f=-0.16) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.021 X(o=-0.021,f=-0.18) USER MOD Single : A 31 ASN : amide:sc= -0.703 X(o=-0.7,f=-0.7) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.457 F(o=-1.3,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.392 1.706 -10.347 1.00 0.00 N ATOM 2 CA LYS A 1 9.798 2.202 -9.036 1.00 0.00 C ATOM 3 C LYS A 1 8.681 2.050 -8.031 1.00 0.00 C ATOM 4 O LYS A 1 7.513 2.346 -8.303 1.00 0.00 O ATOM 5 CB LYS A 1 10.236 3.688 -9.159 1.00 0.00 C ATOM 6 CG LYS A 1 11.229 4.132 -8.056 1.00 0.00 C ATOM 7 CD LYS A 1 11.715 5.579 -8.172 1.00 0.00 C ATOM 8 CE LYS A 1 12.265 6.038 -6.814 1.00 0.00 C ATOM 9 NZ LYS A 1 11.165 6.583 -6.000 1.00 0.00 N ATOM 0 H1 LYS A 1 10.176 1.821 -11.020 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.143 0.699 -10.275 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.567 2.244 -10.681 1.00 0.00 H new ATOM 0 HA LYS A 1 10.641 1.611 -8.678 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.696 3.844 -10.135 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.352 4.324 -9.118 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.753 4.001 -7.084 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.095 3.470 -8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.489 5.655 -8.936 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.895 6.227 -8.483 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.734 5.201 -6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.035 6.796 -6.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.536 6.895 -5.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.737 7.393 -6.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.445 5.847 -5.852 1.00 0.00 H new ATOM 25 N TYR A 2 9.024 1.582 -6.846 1.00 0.00 N ATOM 26 CA TYR A 2 8.034 1.296 -5.812 1.00 0.00 C ATOM 27 C TYR A 2 7.684 2.545 -5.038 1.00 0.00 C ATOM 28 O TYR A 2 8.344 2.920 -4.065 1.00 0.00 O ATOM 29 CB TYR A 2 8.574 0.239 -4.805 1.00 0.00 C ATOM 30 CG TYR A 2 7.532 -0.630 -4.092 1.00 0.00 C ATOM 31 CD1 TYR A 2 6.721 -0.092 -3.088 1.00 0.00 C ATOM 32 CD2 TYR A 2 7.385 -1.974 -4.451 1.00 0.00 C ATOM 33 CE1 TYR A 2 5.770 -0.890 -2.456 1.00 0.00 C ATOM 34 CE2 TYR A 2 6.435 -2.769 -3.818 1.00 0.00 C ATOM 35 CZ TYR A 2 5.628 -2.226 -2.821 1.00 0.00 C ATOM 36 OH TYR A 2 4.692 -3.004 -2.200 1.00 0.00 O ATOM 0 H TYR A 2 9.987 1.389 -6.569 1.00 0.00 H new ATOM 0 HA TYR A 2 7.147 0.912 -6.316 1.00 0.00 H new ATOM 0 HB2 TYR A 2 9.259 -0.420 -5.339 1.00 0.00 H new ATOM 0 HB3 TYR A 2 9.159 0.760 -4.047 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.832 0.944 -2.802 1.00 0.00 H new ATOM 0 HD2 TYR A 2 8.012 -2.396 -5.223 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.143 -0.472 -1.683 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.323 -3.806 -4.099 1.00 0.00 H new ATOM 0 HH TYR A 2 4.721 -3.910 -2.572 1.00 0.00 H new ATOM 46 N TYR A 3 6.636 3.219 -5.476 1.00 0.00 N ATOM 47 CA TYR A 3 6.145 4.416 -4.800 1.00 0.00 C ATOM 48 C TYR A 3 5.375 4.054 -3.551 1.00 0.00 C ATOM 49 O TYR A 3 5.134 2.882 -3.249 1.00 0.00 O ATOM 50 CB TYR A 3 5.196 5.226 -5.729 1.00 0.00 C ATOM 51 CG TYR A 3 5.840 6.204 -6.718 1.00 0.00 C ATOM 52 CD1 TYR A 3 7.139 6.005 -7.193 1.00 0.00 C ATOM 53 CD2 TYR A 3 5.108 7.314 -7.161 1.00 0.00 C ATOM 54 CE1 TYR A 3 7.691 6.891 -8.115 1.00 0.00 C ATOM 55 CE2 TYR A 3 5.662 8.197 -8.082 1.00 0.00 C ATOM 56 CZ TYR A 3 6.953 7.986 -8.558 1.00 0.00 C ATOM 57 OH TYR A 3 7.499 8.856 -9.460 1.00 0.00 O ATOM 0 H TYR A 3 6.101 2.958 -6.304 1.00 0.00 H new ATOM 0 HA TYR A 3 7.017 5.016 -4.540 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.597 4.516 -6.300 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.508 5.789 -5.099 1.00 0.00 H new ATOM 0 HD1 TYR A 3 7.717 5.162 -6.844 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.110 7.484 -6.786 1.00 0.00 H new ATOM 0 HE1 TYR A 3 8.692 6.729 -8.487 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.091 9.046 -8.428 1.00 0.00 H new ATOM 0 HH TYR A 3 6.852 9.563 -9.665 1.00 0.00 H new ATOM 67 N GLY A 4 4.961 5.065 -2.810 1.00 0.00 N ATOM 68 CA GLY A 4 4.309 4.867 -1.520 1.00 0.00 C ATOM 69 C GLY A 4 2.930 4.267 -1.655 1.00 0.00 C ATOM 70 O GLY A 4 2.185 4.518 -2.605 1.00 0.00 O ATOM 0 H GLY A 4 5.064 6.043 -3.080 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.926 4.216 -0.901 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.236 5.824 -1.003 1.00 0.00 H new ATOM 74 N ASN A 5 2.562 3.458 -0.675 1.00 0.00 N ATOM 75 CA ASN A 5 1.221 2.889 -0.578 1.00 0.00 C ATOM 76 C ASN A 5 0.835 2.142 -1.835 1.00 0.00 C ATOM 77 O ASN A 5 -0.007 2.579 -2.623 1.00 0.00 O ATOM 78 CB ASN A 5 0.198 4.026 -0.281 1.00 0.00 C ATOM 79 CG ASN A 5 0.146 4.549 1.159 1.00 0.00 C ATOM 80 OD1 ASN A 5 1.143 4.627 1.862 1.00 0.00 O ATOM 81 ND2 ASN A 5 -1.006 4.916 1.653 1.00 0.00 N ATOM 0 H ASN A 5 3.185 3.174 0.081 1.00 0.00 H new ATOM 0 HA ASN A 5 1.213 2.167 0.238 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.422 4.865 -0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.796 3.667 -0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.063 5.261 2.611 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.848 4.858 1.081 1.00 0.00 H new ATOM 88 N GLY A 6 1.443 0.986 -2.025 1.00 0.00 N ATOM 89 CA GLY A 6 1.100 0.072 -3.107 1.00 0.00 C ATOM 90 C GLY A 6 0.946 0.741 -4.450 1.00 0.00 C ATOM 91 O GLY A 6 0.005 0.463 -5.208 1.00 0.00 O ATOM 0 H GLY A 6 2.198 0.648 -1.428 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.872 -0.694 -3.180 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.169 -0.437 -2.857 1.00 0.00 H new ATOM 95 N VAL A 7 1.864 1.626 -4.787 1.00 0.00 N ATOM 96 CA VAL A 7 1.891 2.245 -6.110 1.00 0.00 C ATOM 97 C VAL A 7 3.106 1.797 -6.886 1.00 0.00 C ATOM 98 O VAL A 7 4.195 1.603 -6.335 1.00 0.00 O ATOM 99 CB VAL A 7 1.862 3.819 -5.969 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.213 4.571 -7.276 1.00 0.00 C ATOM 101 CG2 VAL A 7 0.525 4.445 -5.485 1.00 0.00 C ATOM 0 H VAL A 7 2.608 1.938 -4.163 1.00 0.00 H new ATOM 0 HA VAL A 7 1.007 1.928 -6.663 1.00 0.00 H new ATOM 0 HB VAL A 7 2.623 3.952 -5.200 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.172 5.646 -7.100 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.217 4.294 -7.597 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.497 4.303 -8.053 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.630 5.528 -5.428 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.270 4.194 -6.187 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.275 4.053 -4.499 1.00 0.00 H new ATOM 111 N HIS A 8 2.939 1.612 -8.182 1.00 0.00 N ATOM 112 CA HIS A 8 4.036 1.182 -9.046 1.00 0.00 C ATOM 113 C HIS A 8 3.886 1.751 -10.436 1.00 0.00 C ATOM 114 O HIS A 8 3.167 1.219 -11.287 1.00 0.00 O ATOM 115 CB HIS A 8 3.978 -0.355 -9.088 1.00 0.00 C ATOM 116 CG HIS A 8 3.475 -0.947 -7.804 1.00 0.00 C ATOM 117 ND1 HIS A 8 2.147 -0.975 -7.384 1.00 0.00 N ATOM 118 CD2 HIS A 8 4.314 -1.549 -6.876 1.00 0.00 C ATOM 119 CE1 HIS A 8 2.292 -1.609 -6.206 1.00 0.00 C ATOM 120 NE2 HIS A 8 3.544 -1.983 -5.828 1.00 0.00 N ATOM 0 H HIS A 8 2.052 1.752 -8.667 1.00 0.00 H new ATOM 0 HA HIS A 8 4.993 1.535 -8.661 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.331 -0.669 -9.907 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.973 -0.747 -9.300 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.385 -1.657 -6.964 1.00 0.00 H new ATOM 0 HE1 HIS A 8 1.438 -1.815 -5.578 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.837 -2.465 -4.978 1.00 0.00 H new ATOM 129 N CYS A 9 4.580 2.844 -10.694 1.00 0.00 N ATOM 130 CA CYS A 9 4.586 3.461 -12.019 1.00 0.00 C ATOM 131 C CYS A 9 5.763 2.970 -12.830 1.00 0.00 C ATOM 132 O CYS A 9 6.868 2.768 -12.320 1.00 0.00 O ATOM 133 CB CYS A 9 4.573 4.993 -11.852 1.00 0.00 C ATOM 134 SG CYS A 9 3.530 5.517 -10.476 1.00 0.00 S ATOM 0 H CYS A 9 5.152 3.329 -10.003 1.00 0.00 H new ATOM 0 HA CYS A 9 3.694 3.173 -12.576 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.591 5.348 -11.691 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.216 5.455 -12.773 1.00 0.00 H new ATOM 139 N THR A 10 5.534 2.760 -14.113 1.00 0.00 N ATOM 140 CA THR A 10 6.540 2.172 -14.993 1.00 0.00 C ATOM 141 C THR A 10 6.714 2.994 -16.249 1.00 0.00 C ATOM 142 O THR A 10 6.612 2.496 -17.373 1.00 0.00 O ATOM 143 CB THR A 10 6.160 0.694 -15.345 1.00 0.00 C ATOM 144 OG1 THR A 10 4.756 0.579 -15.550 1.00 0.00 O ATOM 145 CG2 THR A 10 6.493 -0.369 -14.276 1.00 0.00 C ATOM 0 H THR A 10 4.655 2.988 -14.576 1.00 0.00 H new ATOM 0 HA THR A 10 7.493 2.169 -14.464 1.00 0.00 H new ATOM 0 HB THR A 10 6.764 0.494 -16.230 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.533 -0.349 -15.771 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.184 -1.352 -14.632 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.567 -0.372 -14.088 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.963 -0.135 -13.353 1.00 0.00 H new ATOM 153 N LYS A 11 6.994 4.271 -16.066 1.00 0.00 N ATOM 154 CA LYS A 11 7.204 5.195 -17.177 1.00 0.00 C ATOM 155 C LYS A 11 6.089 5.109 -18.192 1.00 0.00 C ATOM 156 O LYS A 11 6.277 5.389 -19.385 1.00 0.00 O ATOM 157 CB LYS A 11 8.580 4.898 -17.838 1.00 0.00 C ATOM 158 CG LYS A 11 8.525 3.808 -18.937 1.00 0.00 C ATOM 159 CD LYS A 11 8.956 4.278 -20.330 1.00 0.00 C ATOM 160 CE LYS A 11 10.311 4.990 -20.225 1.00 0.00 C ATOM 161 NZ LYS A 11 10.603 5.679 -21.495 1.00 0.00 N ATOM 0 H LYS A 11 7.083 4.702 -15.146 1.00 0.00 H new ATOM 0 HA LYS A 11 7.201 6.213 -16.788 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.970 5.819 -18.272 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.284 4.587 -17.066 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.162 2.976 -18.636 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.507 3.424 -18.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.030 3.427 -21.007 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.208 4.953 -20.747 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.294 5.708 -19.405 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.097 4.268 -20.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.521 6.162 -21.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.636 4.984 -22.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.858 6.378 -21.690 1.00 0.00 H new ATOM 175 N SER A 12 4.902 4.739 -17.750 1.00 0.00 N ATOM 176 CA SER A 12 3.725 4.733 -18.619 1.00 0.00 C ATOM 177 C SER A 12 2.492 5.209 -17.890 1.00 0.00 C ATOM 178 O SER A 12 1.354 4.922 -18.294 1.00 0.00 O ATOM 179 CB SER A 12 3.510 3.326 -19.234 1.00 0.00 C ATOM 180 OG SER A 12 3.252 2.322 -18.247 1.00 0.00 O ATOM 0 H SER A 12 4.720 4.437 -16.793 1.00 0.00 H new ATOM 0 HA SER A 12 3.906 5.436 -19.432 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.675 3.364 -19.934 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.394 3.046 -19.808 1.00 0.00 H new ATOM 0 HG SER A 12 3.122 1.456 -18.687 1.00 0.00 H new ATOM 186 N GLY A 13 2.673 5.950 -16.815 1.00 0.00 N ATOM 187 CA GLY A 13 1.552 6.367 -15.969 1.00 0.00 C ATOM 188 C GLY A 13 1.680 5.749 -14.594 1.00 0.00 C ATOM 189 O GLY A 13 2.536 6.127 -13.790 1.00 0.00 O ATOM 0 H GLY A 13 3.585 6.281 -16.499 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.533 7.454 -15.887 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.610 6.065 -16.426 1.00 0.00 H new ATOM 193 N CYS A 14 0.828 4.778 -14.323 1.00 0.00 N ATOM 194 CA CYS A 14 0.908 4.002 -13.090 1.00 0.00 C ATOM 195 C CYS A 14 -0.184 2.958 -13.031 1.00 0.00 C ATOM 196 O CYS A 14 -1.242 3.075 -13.655 1.00 0.00 O ATOM 197 CB CYS A 14 0.865 4.971 -11.891 1.00 0.00 C ATOM 198 SG CYS A 14 1.870 4.338 -10.529 1.00 0.00 S ATOM 0 H CYS A 14 0.066 4.503 -14.942 1.00 0.00 H new ATOM 0 HA CYS A 14 1.849 3.453 -13.057 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.231 5.952 -12.195 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.165 5.103 -11.560 1.00 0.00 H new ATOM 203 N SER A 15 0.073 1.906 -12.276 1.00 0.00 N ATOM 204 CA SER A 15 -0.825 0.758 -12.190 1.00 0.00 C ATOM 205 C SER A 15 -1.050 0.367 -10.746 1.00 0.00 C ATOM 206 O SER A 15 -0.632 -0.698 -10.286 1.00 0.00 O ATOM 207 CB SER A 15 -0.289 -0.427 -13.030 1.00 0.00 C ATOM 208 OG SER A 15 0.627 -0.016 -14.052 1.00 0.00 O ATOM 0 H SER A 15 0.911 1.819 -11.702 1.00 0.00 H new ATOM 0 HA SER A 15 -1.791 1.040 -12.610 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.206 -1.139 -12.370 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.128 -0.949 -13.490 1.00 0.00 H new ATOM 0 HG SER A 15 0.935 -0.802 -14.550 1.00 0.00 H new ATOM 214 N VAL A 16 -1.709 1.245 -10.013 1.00 0.00 N ATOM 215 CA VAL A 16 -1.897 1.078 -8.576 1.00 0.00 C ATOM 216 C VAL A 16 -2.479 -0.275 -8.241 1.00 0.00 C ATOM 217 O VAL A 16 -3.545 -0.666 -8.723 1.00 0.00 O ATOM 218 CB VAL A 16 -2.831 2.226 -8.013 1.00 0.00 C ATOM 219 CG1 VAL A 16 -4.338 2.125 -8.380 1.00 0.00 C ATOM 220 CG2 VAL A 16 -2.794 2.361 -6.472 1.00 0.00 C ATOM 0 H VAL A 16 -2.130 2.093 -10.392 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.917 1.143 -8.104 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.393 3.091 -8.511 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.877 2.964 -7.940 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.451 2.150 -9.464 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.745 1.190 -7.994 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.458 3.167 -6.161 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.121 1.426 -6.017 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.777 2.585 -6.151 1.00 0.00 H new ATOM 230 N ASN A 17 -1.771 -1.018 -7.411 1.00 0.00 N ATOM 231 CA ASN A 17 -2.284 -2.278 -6.878 1.00 0.00 C ATOM 232 C ASN A 17 -3.006 -2.029 -5.571 1.00 0.00 C ATOM 233 O ASN A 17 -2.535 -2.367 -4.483 1.00 0.00 O ATOM 234 CB ASN A 17 -1.119 -3.293 -6.692 1.00 0.00 C ATOM 235 CG ASN A 17 -1.453 -4.775 -6.898 1.00 0.00 C ATOM 236 OD1 ASN A 17 -2.544 -5.244 -6.611 1.00 0.00 O ATOM 237 ND2 ASN A 17 -0.545 -5.557 -7.416 1.00 0.00 N ATOM 0 H ASN A 17 -0.835 -0.774 -7.087 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.995 -2.706 -7.584 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.321 -3.025 -7.385 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.720 -3.172 -5.685 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.752 -6.543 -7.575 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.371 -5.182 -7.662 1.00 0.00 H new ATOM 244 N TRP A 18 -4.156 -1.391 -5.670 1.00 0.00 N ATOM 245 CA TRP A 18 -4.950 -1.005 -4.505 1.00 0.00 C ATOM 246 C TRP A 18 -5.189 -2.142 -3.542 1.00 0.00 C ATOM 247 O TRP A 18 -5.521 -1.915 -2.362 1.00 0.00 O ATOM 248 CB TRP A 18 -6.319 -0.453 -5.008 1.00 0.00 C ATOM 249 CG TRP A 18 -6.280 1.054 -5.304 1.00 0.00 C ATOM 250 CD1 TRP A 18 -6.538 1.663 -6.549 1.00 0.00 C ATOM 251 CD2 TRP A 18 -5.883 2.068 -4.459 1.00 0.00 C ATOM 252 NE1 TRP A 18 -6.314 3.053 -6.500 1.00 0.00 N ATOM 253 CE2 TRP A 18 -5.904 3.279 -5.195 1.00 0.00 C ATOM 254 CE3 TRP A 18 -5.462 2.052 -3.102 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -5.509 4.486 -4.577 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -5.078 3.257 -2.515 1.00 0.00 C ATOM 257 CH2 TRP A 18 -5.110 4.458 -3.238 1.00 0.00 C ATOM 0 H TRP A 18 -4.573 -1.122 -6.561 1.00 0.00 H new ATOM 0 HA TRP A 18 -4.388 -0.249 -3.956 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -6.612 -0.989 -5.911 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.084 -0.652 -4.257 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -6.866 1.131 -7.430 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.427 3.735 -7.250 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.440 1.130 -2.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.515 5.414 -5.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -4.750 3.265 -1.486 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.821 5.378 -2.751 1.00 0.00 H new ATOM 268 N GLY A 19 -5.046 -3.372 -3.993 1.00 0.00 N ATOM 269 CA GLY A 19 -5.143 -4.528 -3.094 1.00 0.00 C ATOM 270 C GLY A 19 -3.907 -4.607 -2.226 1.00 0.00 C ATOM 271 O GLY A 19 -3.960 -4.758 -1.003 1.00 0.00 O ATOM 0 H GLY A 19 -4.863 -3.607 -4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.032 -4.441 -2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.250 -5.444 -3.675 1.00 0.00 H new ATOM 275 N GLU A 20 -2.758 -4.507 -2.872 1.00 0.00 N ATOM 276 CA GLU A 20 -1.473 -4.416 -2.183 1.00 0.00 C ATOM 277 C GLU A 20 -1.388 -3.216 -1.261 1.00 0.00 C ATOM 278 O GLU A 20 -0.513 -3.135 -0.392 1.00 0.00 O ATOM 279 CB GLU A 20 -0.351 -4.361 -3.260 1.00 0.00 C ATOM 280 CG GLU A 20 0.811 -5.403 -3.159 1.00 0.00 C ATOM 281 CD GLU A 20 1.473 -5.877 -4.455 1.00 0.00 C ATOM 282 OE1 GLU A 20 1.691 -5.133 -5.402 1.00 0.00 O ATOM 283 OE2 GLU A 20 1.794 -7.200 -4.454 1.00 0.00 O ATOM 0 H GLU A 20 -2.685 -4.486 -3.889 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.355 -5.293 -1.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.820 -4.476 -4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.090 -3.365 -3.233 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.588 -4.975 -2.526 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.426 -6.282 -2.641 1.00 0.00 H new ATOM 291 N ALA A 21 -2.296 -2.273 -1.424 1.00 0.00 N ATOM 292 CA ALA A 21 -2.331 -1.075 -0.591 1.00 0.00 C ATOM 293 C ALA A 21 -3.024 -1.343 0.724 1.00 0.00 C ATOM 294 O ALA A 21 -2.667 -0.798 1.773 1.00 0.00 O ATOM 295 CB ALA A 21 -3.015 0.037 -1.406 1.00 0.00 C ATOM 0 H ALA A 21 -3.029 -2.310 -2.132 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.322 -0.759 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.058 0.950 -0.812 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.446 0.224 -2.316 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.026 -0.274 -1.668 1.00 0.00 H new ATOM 301 N PHE A 22 -4.041 -2.183 0.684 1.00 0.00 N ATOM 302 CA PHE A 22 -4.742 -2.609 1.892 1.00 0.00 C ATOM 303 C PHE A 22 -3.878 -3.532 2.718 1.00 0.00 C ATOM 304 O PHE A 22 -3.902 -3.524 3.953 1.00 0.00 O ATOM 305 CB PHE A 22 -6.060 -3.348 1.506 1.00 0.00 C ATOM 306 CG PHE A 22 -6.764 -4.129 2.626 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.156 -5.241 3.214 1.00 0.00 C ATOM 308 CD2 PHE A 22 -8.053 -3.757 3.025 1.00 0.00 C ATOM 309 CE1 PHE A 22 -6.827 -5.969 4.193 1.00 0.00 C ATOM 310 CE2 PHE A 22 -8.721 -4.481 4.006 1.00 0.00 C ATOM 311 CZ PHE A 22 -8.108 -5.587 4.591 1.00 0.00 C ATOM 0 H PHE A 22 -4.406 -2.590 -0.177 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.973 -1.722 2.482 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.760 -2.612 1.112 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.837 -4.042 0.695 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.163 -5.537 2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.531 -2.903 2.568 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.356 -6.830 4.644 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -9.713 -4.187 4.314 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.626 -6.149 5.354 1.00 0.00 H new ATOM 321 N SER A 23 -3.083 -4.340 2.042 1.00 0.00 N ATOM 322 CA SER A 23 -2.109 -5.202 2.704 1.00 0.00 C ATOM 323 C SER A 23 -0.930 -4.400 3.202 1.00 0.00 C ATOM 324 O SER A 23 -0.293 -4.727 4.207 1.00 0.00 O ATOM 325 CB SER A 23 -1.662 -6.351 1.767 1.00 0.00 C ATOM 326 OG SER A 23 -2.418 -7.552 1.958 1.00 0.00 O ATOM 0 H SER A 23 -3.090 -4.421 1.025 1.00 0.00 H new ATOM 0 HA SER A 23 -2.588 -5.654 3.572 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.760 -6.027 0.731 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.606 -6.562 1.937 1.00 0.00 H new ATOM 0 HG SER A 23 -2.096 -8.243 1.342 1.00 0.00 H new ATOM 332 N ALA A 24 -0.615 -3.333 2.489 1.00 0.00 N ATOM 333 CA ALA A 24 0.428 -2.401 2.909 1.00 0.00 C ATOM 334 C ALA A 24 0.025 -1.673 4.169 1.00 0.00 C ATOM 335 O ALA A 24 0.853 -1.321 5.014 1.00 0.00 O ATOM 336 CB ALA A 24 0.706 -1.449 1.734 1.00 0.00 C ATOM 0 H ALA A 24 -1.068 -3.085 1.609 1.00 0.00 H new ATOM 0 HA ALA A 24 1.346 -2.932 3.158 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.483 -0.739 2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.038 -2.025 0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.206 -0.908 1.481 1.00 0.00 H new ATOM 342 N GLY A 25 -1.265 -1.433 4.315 1.00 0.00 N ATOM 343 CA GLY A 25 -1.796 -0.770 5.502 1.00 0.00 C ATOM 344 C GLY A 25 -1.838 -1.716 6.680 1.00 0.00 C ATOM 345 O GLY A 25 -1.688 -1.314 7.838 1.00 0.00 O ATOM 0 H GLY A 25 -1.972 -1.687 3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.178 0.094 5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.799 -0.396 5.296 1.00 0.00 H new ATOM 349 N VAL A 26 -2.057 -2.987 6.401 1.00 0.00 N ATOM 350 CA VAL A 26 -1.996 -4.029 7.422 1.00 0.00 C ATOM 351 C VAL A 26 -0.598 -4.139 7.988 1.00 0.00 C ATOM 352 O VAL A 26 -0.351 -4.004 9.188 1.00 0.00 O ATOM 353 CB VAL A 26 -2.456 -5.408 6.804 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.387 -6.651 7.732 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.897 -5.397 6.242 1.00 0.00 C ATOM 0 H VAL A 26 -2.281 -3.330 5.467 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.669 -3.765 8.237 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.707 -5.508 6.018 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.729 -7.531 7.188 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.359 -6.804 8.059 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.024 -6.492 8.602 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.137 -6.380 5.836 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.597 -5.154 7.041 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.974 -4.650 5.452 1.00 0.00 H new ATOM 365 N HIS A 27 0.346 -4.407 7.097 1.00 0.00 N ATOM 366 CA HIS A 27 1.762 -4.437 7.446 1.00 0.00 C ATOM 367 C HIS A 27 2.156 -3.210 8.233 1.00 0.00 C ATOM 368 O HIS A 27 2.902 -3.285 9.218 1.00 0.00 O ATOM 369 CB HIS A 27 2.534 -4.491 6.117 1.00 0.00 C ATOM 370 CG HIS A 27 2.341 -5.796 5.399 1.00 0.00 C ATOM 371 ND1 HIS A 27 1.680 -6.912 5.906 1.00 0.00 N ATOM 372 CD2 HIS A 27 2.824 -6.026 4.119 1.00 0.00 C ATOM 373 CE1 HIS A 27 1.827 -7.755 4.866 1.00 0.00 C ATOM 374 NE2 HIS A 27 2.489 -7.308 3.765 1.00 0.00 N ATOM 0 H HIS A 27 0.155 -4.609 6.116 1.00 0.00 H new ATOM 0 HA HIS A 27 1.986 -5.299 8.075 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.206 -3.674 5.475 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.596 -4.338 6.310 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.368 -5.320 3.509 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.430 -8.759 4.905 1.00 0.00 H new ATOM 0 HE2 HIS A 27 2.687 -7.802 2.895 1.00 0.00 H new ATOM 383 N ARG A 28 1.667 -2.055 7.820 1.00 0.00 N ATOM 384 CA ARG A 28 1.972 -0.802 8.509 1.00 0.00 C ATOM 385 C ARG A 28 1.231 -0.713 9.823 1.00 0.00 C ATOM 386 O ARG A 28 1.687 -0.096 10.789 1.00 0.00 O ATOM 387 CB ARG A 28 1.620 0.386 7.573 1.00 0.00 C ATOM 388 CG ARG A 28 0.481 1.314 8.071 1.00 0.00 C ATOM 389 CD ARG A 28 0.997 2.470 8.938 1.00 0.00 C ATOM 390 NE ARG A 28 1.920 3.296 8.119 1.00 0.00 N ATOM 391 CZ ARG A 28 2.474 4.439 8.499 1.00 0.00 C ATOM 392 NH1 ARG A 28 2.282 4.997 9.658 1.00 0.00 N ATOM 393 NH2 ARG A 28 3.251 5.030 7.662 1.00 0.00 N ATOM 0 H ARG A 28 1.055 -1.952 7.010 1.00 0.00 H new ATOM 0 HA ARG A 28 3.036 -0.764 8.744 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.517 0.988 7.425 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.340 -0.013 6.598 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.054 1.720 7.212 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.236 0.727 8.645 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.165 3.075 9.297 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.513 2.084 9.817 1.00 0.00 H new ATOM 0 HE ARG A 28 2.147 2.955 7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.671 4.552 10.343 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.743 5.879 9.882 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.421 4.617 6.745 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.697 5.912 7.915 1.00 0.00 H new ATOM 407 N LEU A 29 0.063 -1.325 9.870 1.00 0.00 N ATOM 408 CA LEU A 29 -0.724 -1.423 11.098 1.00 0.00 C ATOM 409 C LEU A 29 0.067 -2.108 12.188 1.00 0.00 C ATOM 410 O LEU A 29 0.011 -1.735 13.365 1.00 0.00 O ATOM 411 CB LEU A 29 -2.072 -2.147 10.823 1.00 0.00 C ATOM 412 CG LEU A 29 -2.505 -3.357 11.693 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.424 -3.091 13.203 1.00 0.00 C ATOM 414 CD2 LEU A 29 -3.947 -3.765 11.326 1.00 0.00 C ATOM 0 H LEU A 29 -0.372 -1.770 9.062 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.954 -0.416 11.447 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.861 -1.398 10.897 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.050 -2.486 9.787 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.801 -4.161 11.477 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.742 -3.981 13.747 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.397 -2.847 13.475 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.076 -2.256 13.461 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.251 -4.615 11.937 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.620 -2.927 11.509 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.990 -4.042 10.273 1.00 0.00 H new ATOM 426 N ALA A 30 0.833 -3.115 11.813 1.00 0.00 N ATOM 427 CA ALA A 30 1.732 -3.791 12.744 1.00 0.00 C ATOM 428 C ALA A 30 3.088 -3.114 12.757 1.00 0.00 C ATOM 429 O ALA A 30 3.287 -2.082 13.403 1.00 0.00 O ATOM 430 CB ALA A 30 1.748 -5.286 12.350 1.00 0.00 C ATOM 0 H ALA A 30 0.854 -3.489 10.864 1.00 0.00 H new ATOM 0 HA ALA A 30 1.394 -3.724 13.778 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.410 -5.832 13.022 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.739 -5.693 12.424 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.106 -5.388 11.326 1.00 0.00 H new ATOM 436 N ASN A 31 4.030 -3.683 12.031 1.00 0.00 N ATOM 437 CA ASN A 31 5.363 -3.105 11.876 1.00 0.00 C ATOM 438 C ASN A 31 5.971 -2.795 13.224 1.00 0.00 C ATOM 439 O ASN A 31 6.727 -1.843 13.433 1.00 0.00 O ATOM 440 CB ASN A 31 5.249 -1.840 10.968 1.00 0.00 C ATOM 441 CG ASN A 31 6.392 -0.825 10.930 1.00 0.00 C ATOM 442 OD1 ASN A 31 6.213 0.369 11.134 1.00 0.00 O ATOM 443 ND2 ASN A 31 7.600 -1.244 10.665 1.00 0.00 N ATOM 0 H ASN A 31 3.899 -4.561 11.528 1.00 0.00 H new ATOM 0 HA ASN A 31 6.034 -3.818 11.397 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.088 -2.186 9.947 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.349 -1.304 11.269 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.374 -0.580 10.631 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.770 -2.235 10.492 1.00 0.00 H new ATOM 450 N GLY A 32 5.650 -3.641 14.196 1.00 0.00 N ATOM 451 CA GLY A 32 6.096 -3.442 15.572 1.00 0.00 C ATOM 452 C GLY A 32 5.246 -2.407 16.271 1.00 0.00 C ATOM 453 O GLY A 32 5.600 -1.229 16.369 1.00 0.00 O ATOM 0 H GLY A 32 5.080 -4.475 14.057 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.046 -4.386 16.115 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.139 -3.126 15.578 1.00 0.00 H new ATOM 457 N GLY A 33 4.105 -2.841 16.774 1.00 0.00 N ATOM 458 CA GLY A 33 3.137 -1.944 17.396 1.00 0.00 C ATOM 459 C GLY A 33 1.753 -2.166 16.824 1.00 0.00 C ATOM 460 O GLY A 33 1.412 -1.732 15.721 1.00 0.00 O ATOM 0 H GLY A 33 3.820 -3.820 16.765 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.121 -2.110 18.473 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.439 -0.909 17.237 1.00 0.00 H new ATOM 464 N ASN A 34 0.930 -2.851 17.601 1.00 0.00 N ATOM 465 CA ASN A 34 -0.413 -3.231 17.174 1.00 0.00 C ATOM 466 C ASN A 34 -1.458 -2.649 18.098 1.00 0.00 C ATOM 467 O ASN A 34 -2.488 -3.262 18.390 1.00 0.00 O ATOM 468 CB ASN A 34 -0.523 -4.783 17.124 1.00 0.00 C ATOM 469 CG ASN A 34 -1.150 -5.393 15.866 1.00 0.00 C ATOM 470 OD1 ASN A 34 -2.435 -5.263 15.678 1.00 0.00 O flip ATOM 471 ND2 ASN A 34 -0.488 -5.996 15.034 1.00 0.00 N flip ATOM 0 H ASN A 34 1.170 -3.160 18.543 1.00 0.00 H new ATOM 0 HA ASN A 34 -0.594 -2.829 16.177 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.478 -5.198 17.239 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -1.105 -5.110 17.986 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.517 -6.107 15.165 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.941 -6.388 14.209 1.00 0.00 H new ATOM 478 N GLY A 35 -1.202 -1.442 18.567 1.00 0.00 N ATOM 479 CA GLY A 35 -2.147 -0.710 19.405 1.00 0.00 C ATOM 480 C GLY A 35 -2.296 0.716 18.917 1.00 0.00 C ATOM 481 O GLY A 35 -2.994 0.996 17.940 1.00 0.00 O ATOM 0 H GLY A 35 -0.335 -0.938 18.381 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.116 -1.208 19.391 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.802 -0.712 20.439 1.00 0.00 H new ATOM 485 N PHE A 36 -1.615 1.621 19.590 1.00 0.00 N ATOM 486 CA PHE A 36 -1.585 3.046 19.268 1.00 0.00 C ATOM 487 C PHE A 36 -2.881 3.542 18.668 1.00 0.00 C ATOM 488 O PHE A 36 -2.973 3.854 17.476 1.00 0.00 O ATOM 489 CB PHE A 36 -0.430 3.323 18.254 1.00 0.00 C ATOM 490 CG PHE A 36 -0.338 4.754 17.704 1.00 0.00 C ATOM 491 CD1 PHE A 36 -0.929 5.819 18.392 1.00 0.00 C ATOM 492 CD2 PHE A 36 0.381 5.007 16.531 1.00 0.00 C ATOM 493 CE1 PHE A 36 -0.828 7.115 17.893 1.00 0.00 C ATOM 494 CE2 PHE A 36 0.474 6.301 16.029 1.00 0.00 C ATOM 495 CZ PHE A 36 -0.137 7.354 16.707 1.00 0.00 C ATOM 0 H PHE A 36 -1.047 1.384 20.403 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.428 3.579 20.206 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.516 3.081 18.738 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.542 2.639 17.413 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -1.465 5.636 19.312 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.866 4.193 16.012 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.286 7.936 18.426 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.019 6.489 15.116 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.075 8.357 16.312 1.00 0.00 H new ATOM 505 N TRP A 37 -3.913 3.610 19.487 1.00 0.00 N ATOM 506 CA TRP A 37 -5.250 3.963 19.016 1.00 0.00 C ATOM 507 C TRP A 37 -5.333 5.429 18.663 1.00 0.00 C ATOM 508 O TRP A 37 -4.324 6.317 18.976 1.00 0.00 O ATOM 509 CB TRP A 37 -6.283 3.630 20.127 1.00 0.00 C ATOM 510 CG TRP A 37 -6.322 4.630 21.287 1.00 0.00 C ATOM 511 CD1 TRP A 37 -5.224 5.365 21.779 1.00 0.00 C ATOM 512 CD2 TRP A 37 -7.407 5.017 22.045 1.00 0.00 C ATOM 513 NE1 TRP A 37 -5.599 6.209 22.842 1.00 0.00 N ATOM 514 CE2 TRP A 37 -6.958 5.976 22.987 1.00 0.00 C ATOM 515 CE3 TRP A 37 -8.771 4.631 22.001 1.00 0.00 C ATOM 516 CZ2 TRP A 37 -7.868 6.540 23.907 1.00 0.00 C ATOM 517 CZ3 TRP A 37 -9.648 5.190 22.930 1.00 0.00 C ATOM 518 CH2 TRP A 37 -9.207 6.143 23.860 1.00 0.00 C ATOM 519 OXT TRP A 37 -6.355 5.785 18.077 1.00 0.00 O ATOM 0 H TRP A 37 -3.856 3.425 20.489 1.00 0.00 H new ATOM 0 HA TRP A 37 -5.468 3.387 18.117 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -7.275 3.577 19.678 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -6.060 2.640 20.526 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -4.220 5.290 21.389 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -5.009 6.844 23.380 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -9.122 3.922 21.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -7.535 7.266 24.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.684 4.884 22.933 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -9.914 6.577 24.551 1.00 0.00 H new TER 531 TRP A 37