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 Single : A 1 LYS N :NH3+ -121:sc= -0.727 (180deg=-3.65!) 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=-0.14) USER MOD Single : A 8 HIS : no HD1:sc= -0.0166 X(o=-0.017,f=-0.071) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00581 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.04! C(o=-2!,f=-2.6!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.468 X(o=-0.47,f=-0.27) USER MOD Single : A 31 ASN : amide:sc= -0.373 X(o=-0.37,f=0) USER MOD Single : A 34 ASN : amide:sc= 0.0218 K(o=0.022,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.235 5.132 3.028 1.00 0.00 N ATOM 2 CA LYS A 1 16.561 5.189 4.450 1.00 0.00 C ATOM 3 C LYS A 1 16.360 3.843 5.105 1.00 0.00 C ATOM 4 O LYS A 1 15.361 3.152 4.882 1.00 0.00 O ATOM 5 CB LYS A 1 15.691 6.276 5.139 1.00 0.00 C ATOM 6 CG LYS A 1 16.340 7.683 5.132 1.00 0.00 C ATOM 7 CD LYS A 1 16.423 8.346 3.755 1.00 0.00 C ATOM 8 CE LYS A 1 15.223 9.285 3.573 1.00 0.00 C ATOM 9 NZ LYS A 1 15.668 10.527 2.917 1.00 0.00 N ATOM 0 H1 LYS A 1 17.069 5.404 2.469 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.950 4.164 2.776 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.453 5.787 2.824 1.00 0.00 H new ATOM 0 HA LYS A 1 17.613 5.453 4.561 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.724 6.328 4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.500 5.978 6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.773 8.332 5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.346 7.605 5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.354 8.905 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.428 7.587 2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.455 8.799 2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.775 9.512 4.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.856 11.164 2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.387 10.993 3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.076 10.302 1.987 1.00 0.00 H new ATOM 25 N TYR A 2 17.306 3.455 5.940 1.00 0.00 N ATOM 26 CA TYR A 2 17.227 2.184 6.655 1.00 0.00 C ATOM 27 C TYR A 2 17.003 1.041 5.693 1.00 0.00 C ATOM 28 O TYR A 2 16.175 0.152 5.906 1.00 0.00 O ATOM 29 CB TYR A 2 16.054 2.200 7.679 1.00 0.00 C ATOM 30 CG TYR A 2 15.882 3.482 8.503 1.00 0.00 C ATOM 31 CD1 TYR A 2 15.501 4.669 7.870 1.00 0.00 C ATOM 32 CD2 TYR A 2 16.110 3.478 9.883 1.00 0.00 C ATOM 33 CE1 TYR A 2 15.342 5.837 8.608 1.00 0.00 C ATOM 34 CE2 TYR A 2 15.950 4.650 10.619 1.00 0.00 C ATOM 35 CZ TYR A 2 15.566 5.826 9.983 1.00 0.00 C ATOM 36 OH TYR A 2 15.411 6.973 10.709 1.00 0.00 O ATOM 0 H TYR A 2 18.143 4.001 6.144 1.00 0.00 H new ATOM 0 HA TYR A 2 18.173 2.046 7.178 1.00 0.00 H new ATOM 0 HB2 TYR A 2 15.126 2.015 7.138 1.00 0.00 H new ATOM 0 HB3 TYR A 2 16.192 1.367 8.369 1.00 0.00 H new ATOM 0 HD1 TYR A 2 15.329 4.679 6.804 1.00 0.00 H new ATOM 0 HD2 TYR A 2 16.410 2.566 10.378 1.00 0.00 H new ATOM 0 HE1 TYR A 2 15.045 6.751 8.116 1.00 0.00 H new ATOM 0 HE2 TYR A 2 16.124 4.645 11.685 1.00 0.00 H new ATOM 0 HH TYR A 2 15.605 6.792 11.652 1.00 0.00 H new ATOM 46 N TYR A 3 17.761 1.047 4.611 1.00 0.00 N ATOM 47 CA TYR A 3 17.695 0.001 3.593 1.00 0.00 C ATOM 48 C TYR A 3 18.593 -1.173 3.903 1.00 0.00 C ATOM 49 O TYR A 3 18.944 -1.963 3.008 1.00 0.00 O ATOM 50 CB TYR A 3 18.123 0.575 2.207 1.00 0.00 C ATOM 51 CG TYR A 3 19.114 1.746 2.215 1.00 0.00 C ATOM 52 CD1 TYR A 3 20.493 1.522 2.255 1.00 0.00 C ATOM 53 CD2 TYR A 3 18.629 3.058 2.172 1.00 0.00 C ATOM 54 CE1 TYR A 3 21.375 2.600 2.264 1.00 0.00 C ATOM 55 CE2 TYR A 3 19.513 4.132 2.179 1.00 0.00 C ATOM 56 CZ TYR A 3 20.885 3.902 2.227 1.00 0.00 C ATOM 57 OH TYR A 3 21.754 4.957 2.238 1.00 0.00 O ATOM 0 H TYR A 3 18.443 1.778 4.408 1.00 0.00 H new ATOM 0 HA TYR A 3 16.662 -0.345 3.578 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.561 -0.236 1.625 1.00 0.00 H new ATOM 0 HB3 TYR A 3 17.224 0.895 1.681 1.00 0.00 H new ATOM 0 HD1 TYR A 3 20.875 0.512 2.279 1.00 0.00 H new ATOM 0 HD2 TYR A 3 17.565 3.237 2.133 1.00 0.00 H new ATOM 0 HE1 TYR A 3 22.440 2.425 2.300 1.00 0.00 H new ATOM 0 HE2 TYR A 3 19.135 5.143 2.147 1.00 0.00 H new ATOM 0 HH TYR A 3 21.250 5.797 2.207 1.00 0.00 H new ATOM 67 N GLY A 4 18.981 -1.341 5.152 1.00 0.00 N ATOM 68 CA GLY A 4 19.747 -2.516 5.571 1.00 0.00 C ATOM 69 C GLY A 4 18.861 -3.739 5.617 1.00 0.00 C ATOM 70 O GLY A 4 19.292 -4.869 5.370 1.00 0.00 O ATOM 0 H GLY A 4 18.781 -0.680 5.903 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.573 -2.684 4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 4 20.185 -2.340 6.554 1.00 0.00 H new ATOM 74 N ASN A 5 17.598 -3.525 5.935 1.00 0.00 N ATOM 75 CA ASN A 5 16.598 -4.588 5.910 1.00 0.00 C ATOM 76 C ASN A 5 16.241 -4.960 4.490 1.00 0.00 C ATOM 77 O ASN A 5 16.344 -6.116 4.070 1.00 0.00 O ATOM 78 CB ASN A 5 15.333 -4.132 6.693 1.00 0.00 C ATOM 79 CG ASN A 5 15.413 -4.155 8.223 1.00 0.00 C ATOM 80 OD1 ASN A 5 15.988 -5.044 8.833 1.00 0.00 O ATOM 81 ND2 ASN A 5 14.826 -3.203 8.898 1.00 0.00 N ATOM 0 H ASN A 5 17.233 -2.615 6.217 1.00 0.00 H new ATOM 0 HA ASN A 5 17.014 -5.474 6.390 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.091 -3.116 6.382 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.500 -4.765 6.388 1.00 0.00 H new ATOM 0 HD21 ASN A 5 14.852 -3.210 9.918 1.00 0.00 H new ATOM 0 HD22 ASN A 5 14.341 -2.453 8.405 1.00 0.00 H new ATOM 88 N GLY A 6 15.814 -3.972 3.725 1.00 0.00 N ATOM 89 CA GLY A 6 15.398 -4.185 2.342 1.00 0.00 C ATOM 90 C GLY A 6 13.977 -3.721 2.127 1.00 0.00 C ATOM 91 O GLY A 6 13.047 -4.517 1.967 1.00 0.00 O ATOM 0 H GLY A 6 15.744 -3.004 4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.066 -3.646 1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 6 15.481 -5.243 2.092 1.00 0.00 H new ATOM 95 N VAL A 7 13.789 -2.415 2.116 1.00 0.00 N ATOM 96 CA VAL A 7 12.472 -1.824 1.893 1.00 0.00 C ATOM 97 C VAL A 7 12.347 -1.297 0.483 1.00 0.00 C ATOM 98 O VAL A 7 11.285 -1.346 -0.142 1.00 0.00 O ATOM 99 CB VAL A 7 12.213 -0.676 2.947 1.00 0.00 C ATOM 100 CG1 VAL A 7 12.625 0.732 2.456 1.00 0.00 C ATOM 101 CG2 VAL A 7 10.752 -0.521 3.453 1.00 0.00 C ATOM 0 H VAL A 7 14.535 -1.734 2.260 1.00 0.00 H new ATOM 0 HA VAL A 7 11.716 -2.598 2.024 1.00 0.00 H new ATOM 0 HB VAL A 7 12.845 -1.027 3.763 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.416 1.465 3.235 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.691 0.740 2.227 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.059 0.985 1.559 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.700 0.298 4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.096 -0.306 2.610 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.434 -1.446 3.934 1.00 0.00 H new ATOM 111 N HIS A 8 13.442 -0.772 -0.037 1.00 0.00 N ATOM 112 CA HIS A 8 13.470 -0.240 -1.397 1.00 0.00 C ATOM 113 C HIS A 8 12.434 0.844 -1.574 1.00 0.00 C ATOM 114 O HIS A 8 11.514 0.745 -2.391 1.00 0.00 O ATOM 115 CB HIS A 8 13.170 -1.425 -2.331 1.00 0.00 C ATOM 116 CG HIS A 8 13.480 -1.112 -3.766 1.00 0.00 C ATOM 117 ND1 HIS A 8 14.693 -0.629 -4.251 1.00 0.00 N ATOM 118 CD2 HIS A 8 12.555 -1.281 -4.787 1.00 0.00 C ATOM 119 CE1 HIS A 8 14.399 -0.547 -5.562 1.00 0.00 C ATOM 120 NE2 HIS A 8 13.151 -0.911 -5.964 1.00 0.00 N ATOM 0 H HIS A 8 14.330 -0.700 0.461 1.00 0.00 H new ATOM 0 HA HIS A 8 14.438 0.208 -1.619 1.00 0.00 H new ATOM 0 HB2 HIS A 8 13.754 -2.290 -2.016 1.00 0.00 H new ATOM 0 HB3 HIS A 8 12.119 -1.699 -2.240 1.00 0.00 H new ATOM 0 HD2 HIS A 8 11.543 -1.641 -4.674 1.00 0.00 H new ATOM 0 HE1 HIS A 8 15.133 -0.202 -6.275 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.758 -0.909 -6.905 1.00 0.00 H new ATOM 129 N CYS A 9 12.565 1.904 -0.796 1.00 0.00 N ATOM 130 CA CYS A 9 11.625 3.021 -0.853 1.00 0.00 C ATOM 131 C CYS A 9 11.581 3.612 -2.243 1.00 0.00 C ATOM 132 O CYS A 9 12.569 4.131 -2.769 1.00 0.00 O ATOM 133 CB CYS A 9 12.019 4.049 0.227 1.00 0.00 C ATOM 134 SG CYS A 9 11.601 5.733 -0.270 1.00 0.00 S ATOM 0 H CYS A 9 13.314 2.019 -0.114 1.00 0.00 H new ATOM 0 HA CYS A 9 10.612 2.679 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 9 11.511 3.809 1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.090 3.982 0.420 1.00 0.00 H new ATOM 139 N THR A 10 10.422 3.523 -2.870 1.00 0.00 N ATOM 140 CA THR A 10 10.199 4.104 -4.191 1.00 0.00 C ATOM 141 C THR A 10 9.688 5.521 -4.081 1.00 0.00 C ATOM 142 O THR A 10 9.781 6.171 -3.037 1.00 0.00 O ATOM 143 CB THR A 10 9.205 3.221 -5.018 1.00 0.00 C ATOM 144 OG1 THR A 10 9.109 1.919 -4.455 1.00 0.00 O ATOM 145 CG2 THR A 10 9.573 2.978 -6.498 1.00 0.00 C ATOM 0 H THR A 10 9.607 3.048 -2.483 1.00 0.00 H new ATOM 0 HA THR A 10 11.155 4.132 -4.714 1.00 0.00 H new ATOM 0 HB THR A 10 8.284 3.803 -4.979 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.483 1.380 -4.982 1.00 0.00 H new ATOM 0 HG21 THR A 10 8.811 2.354 -6.965 1.00 0.00 H new ATOM 0 HG22 THR A 10 9.630 3.933 -7.020 1.00 0.00 H new ATOM 0 HG23 THR A 10 10.538 2.475 -6.555 1.00 0.00 H new ATOM 153 N LYS A 11 9.125 6.018 -5.167 1.00 0.00 N ATOM 154 CA LYS A 11 8.494 7.334 -5.183 1.00 0.00 C ATOM 155 C LYS A 11 6.988 7.211 -5.155 1.00 0.00 C ATOM 156 O LYS A 11 6.258 7.957 -5.813 1.00 0.00 O ATOM 157 CB LYS A 11 8.968 8.118 -6.438 1.00 0.00 C ATOM 158 CG LYS A 11 10.416 7.772 -6.868 1.00 0.00 C ATOM 159 CD LYS A 11 10.918 8.522 -8.105 1.00 0.00 C ATOM 160 CE LYS A 11 10.281 7.911 -9.360 1.00 0.00 C ATOM 161 NZ LYS A 11 10.415 8.853 -10.485 1.00 0.00 N ATOM 0 H LYS A 11 9.090 5.527 -6.061 1.00 0.00 H new ATOM 0 HA LYS A 11 8.791 7.883 -4.290 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.291 7.908 -7.266 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.902 9.187 -6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.087 7.984 -6.036 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.476 6.701 -7.061 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.664 9.579 -8.032 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.004 8.459 -8.167 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.765 6.965 -9.603 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.229 7.693 -9.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.984 8.440 -11.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.934 9.745 -10.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.422 9.040 -10.663 1.00 0.00 H new ATOM 175 N SER A 12 6.503 6.248 -4.393 1.00 0.00 N ATOM 176 CA SER A 12 5.072 6.067 -4.173 1.00 0.00 C ATOM 177 C SER A 12 4.820 5.116 -3.025 1.00 0.00 C ATOM 178 O SER A 12 3.970 4.224 -3.087 1.00 0.00 O ATOM 179 CB SER A 12 4.369 5.595 -5.470 1.00 0.00 C ATOM 180 OG SER A 12 5.232 4.842 -6.329 1.00 0.00 O ATOM 0 H SER A 12 7.087 5.567 -3.907 1.00 0.00 H new ATOM 0 HA SER A 12 4.643 7.031 -3.901 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.504 4.986 -5.207 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.994 6.464 -6.011 1.00 0.00 H new ATOM 0 HG SER A 12 4.738 4.568 -7.130 1.00 0.00 H new ATOM 186 N GLY A 13 5.558 5.309 -1.948 1.00 0.00 N ATOM 187 CA GLY A 13 5.523 4.406 -0.799 1.00 0.00 C ATOM 188 C GLY A 13 6.917 3.940 -0.449 1.00 0.00 C ATOM 189 O GLY A 13 7.713 3.568 -1.320 1.00 0.00 O ATOM 0 H GLY A 13 6.200 6.094 -1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.078 4.914 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.892 3.546 -1.024 1.00 0.00 H new ATOM 193 N CYS A 14 7.244 3.955 0.829 1.00 0.00 N ATOM 194 CA CYS A 14 8.602 3.646 1.277 1.00 0.00 C ATOM 195 C CYS A 14 8.597 2.683 2.441 1.00 0.00 C ATOM 196 O CYS A 14 9.188 1.601 2.398 1.00 0.00 O ATOM 197 CB CYS A 14 9.313 4.971 1.616 1.00 0.00 C ATOM 198 SG CYS A 14 9.611 5.935 0.117 1.00 0.00 S ATOM 0 H CYS A 14 6.592 4.177 1.581 1.00 0.00 H new ATOM 0 HA CYS A 14 9.149 3.142 0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.704 5.549 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.259 4.765 2.116 1.00 0.00 H new ATOM 203 N SER A 15 7.936 3.081 3.513 1.00 0.00 N ATOM 204 CA SER A 15 7.921 2.316 4.756 1.00 0.00 C ATOM 205 C SER A 15 6.838 1.263 4.732 1.00 0.00 C ATOM 206 O SER A 15 5.718 1.460 5.210 1.00 0.00 O ATOM 207 CB SER A 15 7.773 3.256 5.979 1.00 0.00 C ATOM 208 OG SER A 15 8.807 4.243 6.051 1.00 0.00 O ATOM 0 H SER A 15 7.393 3.944 3.551 1.00 0.00 H new ATOM 0 HA SER A 15 8.876 1.799 4.849 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.805 3.754 5.933 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.782 2.660 6.892 1.00 0.00 H new ATOM 0 HG SER A 15 8.665 4.809 6.838 1.00 0.00 H new ATOM 214 N VAL A 16 7.172 0.112 4.177 1.00 0.00 N ATOM 215 CA VAL A 16 6.263 -1.029 4.128 1.00 0.00 C ATOM 216 C VAL A 16 6.237 -1.759 5.450 1.00 0.00 C ATOM 217 O VAL A 16 7.226 -1.815 6.186 1.00 0.00 O ATOM 218 CB VAL A 16 6.689 -2.003 2.958 1.00 0.00 C ATOM 219 CG1 VAL A 16 8.215 -2.150 2.706 1.00 0.00 C ATOM 220 CG2 VAL A 16 6.160 -3.449 3.121 1.00 0.00 C ATOM 0 H VAL A 16 8.080 -0.063 3.746 1.00 0.00 H new ATOM 0 HA VAL A 16 5.255 -0.663 3.934 1.00 0.00 H new ATOM 0 HB VAL A 16 6.229 -1.492 2.112 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.383 -2.843 1.881 1.00 0.00 H new ATOM 0 HG12 VAL A 16 8.638 -1.177 2.455 1.00 0.00 H new ATOM 0 HG13 VAL A 16 8.697 -2.534 3.605 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.494 -4.056 2.279 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.542 -3.874 4.049 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.070 -3.437 3.149 1.00 0.00 H new ATOM 230 N ASN A 17 5.096 -2.343 5.765 1.00 0.00 N ATOM 231 CA ASN A 17 4.954 -3.176 6.956 1.00 0.00 C ATOM 232 C ASN A 17 5.170 -4.634 6.625 1.00 0.00 C ATOM 233 O ASN A 17 4.301 -5.314 6.071 1.00 0.00 O ATOM 234 CB ASN A 17 3.545 -2.955 7.579 1.00 0.00 C ATOM 235 CG ASN A 17 3.432 -3.071 9.103 1.00 0.00 C ATOM 236 OD1 ASN A 17 4.392 -3.340 9.810 1.00 0.00 O ATOM 237 ND2 ASN A 17 2.269 -2.877 9.664 1.00 0.00 N ATOM 0 H ASN A 17 4.244 -2.258 5.210 1.00 0.00 H new ATOM 0 HA ASN A 17 5.715 -2.887 7.681 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.198 -1.964 7.288 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.860 -3.676 7.133 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.173 -2.951 10.677 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.457 -2.652 9.089 1.00 0.00 H new ATOM 244 N TRP A 18 6.345 -5.135 6.955 1.00 0.00 N ATOM 245 CA TRP A 18 6.735 -6.496 6.597 1.00 0.00 C ATOM 246 C TRP A 18 6.145 -7.501 7.556 1.00 0.00 C ATOM 247 O TRP A 18 5.839 -8.643 7.198 1.00 0.00 O ATOM 248 CB TRP A 18 8.286 -6.600 6.615 1.00 0.00 C ATOM 249 CG TRP A 18 8.993 -5.833 5.493 1.00 0.00 C ATOM 250 CD1 TRP A 18 9.894 -4.763 5.668 1.00 0.00 C ATOM 251 CD2 TRP A 18 8.867 -6.002 4.130 1.00 0.00 C ATOM 252 NE1 TRP A 18 10.343 -4.255 4.434 1.00 0.00 N ATOM 253 CE2 TRP A 18 9.692 -5.040 3.495 1.00 0.00 C ATOM 254 CE3 TRP A 18 8.108 -6.923 3.362 1.00 0.00 C ATOM 255 CZ2 TRP A 18 9.761 -4.990 2.086 1.00 0.00 C ATOM 256 CZ3 TRP A 18 8.207 -6.865 1.972 1.00 0.00 C ATOM 257 CH2 TRP A 18 9.005 -5.900 1.342 1.00 0.00 C ATOM 0 H TRP A 18 7.055 -4.619 7.475 1.00 0.00 H new ATOM 0 HA TRP A 18 6.355 -6.719 5.600 1.00 0.00 H new ATOM 0 HB2 TRP A 18 8.650 -6.231 7.574 1.00 0.00 H new ATOM 0 HB3 TRP A 18 8.567 -7.651 6.551 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.202 -4.380 6.630 1.00 0.00 H new ATOM 0 HE1 TRP A 18 10.995 -3.488 4.269 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.470 -7.650 3.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 10.387 -4.262 1.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.659 -7.576 1.371 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.036 -5.859 0.263 1.00 0.00 H new ATOM 268 N GLY A 19 5.984 -7.095 8.802 1.00 0.00 N ATOM 269 CA GLY A 19 5.342 -7.935 9.810 1.00 0.00 C ATOM 270 C GLY A 19 3.886 -8.158 9.479 1.00 0.00 C ATOM 271 O GLY A 19 3.349 -9.263 9.600 1.00 0.00 O ATOM 0 H GLY A 19 6.289 -6.185 9.147 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.856 -8.894 9.871 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.428 -7.465 10.789 1.00 0.00 H new ATOM 275 N GLU A 20 3.224 -7.104 9.041 1.00 0.00 N ATOM 276 CA GLU A 20 1.827 -7.186 8.625 1.00 0.00 C ATOM 277 C GLU A 20 1.665 -8.126 7.454 1.00 0.00 C ATOM 278 O GLU A 20 0.651 -8.813 7.303 1.00 0.00 O ATOM 279 CB GLU A 20 1.332 -5.755 8.273 1.00 0.00 C ATOM 280 CG GLU A 20 -0.086 -5.341 8.787 1.00 0.00 C ATOM 281 CD GLU A 20 -1.289 -5.568 7.867 1.00 0.00 C ATOM 282 OE1 GLU A 20 -2.177 -6.372 8.118 1.00 0.00 O ATOM 283 OE2 GLU A 20 -1.277 -4.792 6.748 1.00 0.00 O ATOM 0 H GLU A 20 3.631 -6.172 8.962 1.00 0.00 H new ATOM 0 HA GLU A 20 1.224 -7.588 9.439 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.055 -5.041 8.667 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.341 -5.652 7.188 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.272 -5.879 9.716 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.053 -4.280 9.034 1.00 0.00 H new ATOM 291 N ALA A 21 2.671 -8.170 6.599 1.00 0.00 N ATOM 292 CA ALA A 21 2.646 -9.041 5.428 1.00 0.00 C ATOM 293 C ALA A 21 2.774 -10.492 5.825 1.00 0.00 C ATOM 294 O ALA A 21 2.341 -11.400 5.103 1.00 0.00 O ATOM 295 CB ALA A 21 3.768 -8.581 4.482 1.00 0.00 C ATOM 0 H ALA A 21 3.520 -7.612 6.691 1.00 0.00 H new ATOM 0 HA ALA A 21 1.690 -8.966 4.910 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.777 -9.213 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.595 -7.546 4.189 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.728 -8.658 4.992 1.00 0.00 H new ATOM 301 N PHE A 22 3.387 -10.749 6.964 1.00 0.00 N ATOM 302 CA PHE A 22 3.441 -12.100 7.520 1.00 0.00 C ATOM 303 C PHE A 22 2.105 -12.474 8.122 1.00 0.00 C ATOM 304 O PHE A 22 1.742 -13.650 8.204 1.00 0.00 O ATOM 305 CB PHE A 22 4.543 -12.189 8.617 1.00 0.00 C ATOM 306 CG PHE A 22 5.351 -13.495 8.672 1.00 0.00 C ATOM 307 CD1 PHE A 22 5.956 -14.011 7.524 1.00 0.00 C ATOM 308 CD2 PHE A 22 5.525 -14.149 9.897 1.00 0.00 C ATOM 309 CE1 PHE A 22 6.719 -15.174 7.599 1.00 0.00 C ATOM 310 CE2 PHE A 22 6.284 -15.312 9.970 1.00 0.00 C ATOM 311 CZ PHE A 22 6.880 -15.825 8.820 1.00 0.00 C ATOM 0 H PHE A 22 3.858 -10.042 7.529 1.00 0.00 H new ATOM 0 HA PHE A 22 3.679 -12.793 6.713 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.239 -11.363 8.469 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.071 -12.039 9.588 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.832 -13.508 6.577 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.068 -13.749 10.790 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.186 -15.571 6.710 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.411 -15.817 10.916 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.468 -16.729 8.875 1.00 0.00 H new ATOM 321 N SER A 23 1.366 -11.476 8.564 1.00 0.00 N ATOM 322 CA SER A 23 -0.007 -11.676 9.021 1.00 0.00 C ATOM 323 C SER A 23 -0.941 -11.815 7.839 1.00 0.00 C ATOM 324 O SER A 23 -1.978 -12.480 7.902 1.00 0.00 O ATOM 325 CB SER A 23 -0.449 -10.536 9.972 1.00 0.00 C ATOM 326 OG SER A 23 -1.871 -10.377 10.029 1.00 0.00 O ATOM 0 H SER A 23 1.690 -10.510 8.619 1.00 0.00 H new ATOM 0 HA SER A 23 -0.051 -12.604 9.591 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.071 -10.739 10.974 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.003 -9.600 9.644 1.00 0.00 H new ATOM 0 HG SER A 23 -2.094 -9.647 10.643 1.00 0.00 H new ATOM 332 N ALA A 24 -0.573 -11.195 6.734 1.00 0.00 N ATOM 333 CA ALA A 24 -1.318 -11.334 5.482 1.00 0.00 C ATOM 334 C ALA A 24 -0.927 -12.589 4.738 1.00 0.00 C ATOM 335 O ALA A 24 -1.709 -13.142 3.951 1.00 0.00 O ATOM 336 CB ALA A 24 -1.077 -10.056 4.658 1.00 0.00 C ATOM 0 H ALA A 24 0.242 -10.585 6.671 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.384 -11.443 5.681 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.619 -10.124 3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.430 -9.190 5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.011 -9.948 4.457 1.00 0.00 H new ATOM 342 N GLY A 25 0.276 -13.076 4.972 1.00 0.00 N ATOM 343 CA GLY A 25 0.712 -14.353 4.400 1.00 0.00 C ATOM 344 C GLY A 25 0.183 -15.488 5.253 1.00 0.00 C ATOM 345 O GLY A 25 -0.295 -16.517 4.772 1.00 0.00 O ATOM 0 H GLY A 25 0.975 -12.613 5.553 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.347 -14.450 3.377 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.800 -14.392 4.356 1.00 0.00 H new ATOM 349 N VAL A 26 0.267 -15.280 6.560 1.00 0.00 N ATOM 350 CA VAL A 26 -0.333 -16.197 7.523 1.00 0.00 C ATOM 351 C VAL A 26 -1.799 -16.406 7.217 1.00 0.00 C ATOM 352 O VAL A 26 -2.329 -17.518 7.282 1.00 0.00 O ATOM 353 CB VAL A 26 -0.146 -15.647 8.992 1.00 0.00 C ATOM 354 CG1 VAL A 26 -1.200 -16.103 10.039 1.00 0.00 C ATOM 355 CG2 VAL A 26 1.226 -15.988 9.621 1.00 0.00 C ATOM 0 H VAL A 26 0.746 -14.483 6.980 1.00 0.00 H new ATOM 0 HA VAL A 26 0.172 -17.160 7.446 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.258 -14.579 8.806 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.966 -15.661 11.007 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.191 -15.779 9.722 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.183 -17.190 10.122 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.277 -15.576 10.629 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.347 -17.070 9.665 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.022 -15.558 9.013 1.00 0.00 H new ATOM 365 N HIS A 27 -2.474 -15.326 6.864 1.00 0.00 N ATOM 366 CA HIS A 27 -3.883 -15.389 6.485 1.00 0.00 C ATOM 367 C HIS A 27 -4.054 -16.075 5.151 1.00 0.00 C ATOM 368 O HIS A 27 -5.032 -16.785 4.901 1.00 0.00 O ATOM 369 CB HIS A 27 -4.375 -13.934 6.406 1.00 0.00 C ATOM 370 CG HIS A 27 -5.194 -13.542 7.601 1.00 0.00 C ATOM 371 ND1 HIS A 27 -5.185 -12.295 8.221 1.00 0.00 N ATOM 372 CD2 HIS A 27 -6.073 -14.415 8.227 1.00 0.00 C ATOM 373 CE1 HIS A 27 -6.083 -12.518 9.199 1.00 0.00 C ATOM 374 NE2 HIS A 27 -6.657 -13.750 9.274 1.00 0.00 N ATOM 0 H HIS A 27 -2.071 -14.390 6.831 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.455 -15.965 7.212 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.517 -13.267 6.322 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.970 -13.803 5.502 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.263 -15.439 7.940 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.341 -11.741 9.904 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.348 -14.092 9.942 1.00 0.00 H new ATOM 383 N ARG A 28 -3.095 -15.869 4.267 1.00 0.00 N ATOM 384 CA ARG A 28 -3.078 -16.547 2.974 1.00 0.00 C ATOM 385 C ARG A 28 -3.231 -18.040 3.144 1.00 0.00 C ATOM 386 O ARG A 28 -4.004 -18.702 2.446 1.00 0.00 O ATOM 387 CB ARG A 28 -1.758 -16.193 2.236 1.00 0.00 C ATOM 388 CG ARG A 28 -1.857 -16.182 0.688 1.00 0.00 C ATOM 389 CD ARG A 28 -0.718 -15.391 0.031 1.00 0.00 C ATOM 390 NE ARG A 28 0.513 -16.221 0.076 1.00 0.00 N ATOM 391 CZ ARG A 28 0.832 -17.173 -0.790 1.00 0.00 C ATOM 392 NH1 ARG A 28 0.101 -17.511 -1.811 1.00 0.00 N ATOM 393 NH2 ARG A 28 1.939 -17.800 -0.602 1.00 0.00 N ATOM 0 H ARG A 28 -2.311 -15.234 4.418 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.923 -16.207 2.375 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.424 -15.211 2.571 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.991 -16.909 2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.842 -17.208 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.813 -15.750 0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.972 -15.145 -1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.559 -14.448 0.554 1.00 0.00 H new ATOM 0 HE ARG A 28 1.168 -16.044 0.837 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.782 -17.032 -1.987 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.411 -18.255 -2.436 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.534 -17.558 0.190 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.222 -18.540 -1.245 1.00 0.00 H new ATOM 407 N LEU A 29 -2.496 -18.592 4.091 1.00 0.00 N ATOM 408 CA LEU A 29 -2.474 -20.034 4.317 1.00 0.00 C ATOM 409 C LEU A 29 -3.610 -20.463 5.215 1.00 0.00 C ATOM 410 O LEU A 29 -4.179 -21.549 5.074 1.00 0.00 O ATOM 411 CB LEU A 29 -1.103 -20.472 4.909 1.00 0.00 C ATOM 412 CG LEU A 29 0.174 -19.746 4.407 1.00 0.00 C ATOM 413 CD1 LEU A 29 1.412 -20.617 4.665 1.00 0.00 C ATOM 414 CD2 LEU A 29 0.102 -19.379 2.915 1.00 0.00 C ATOM 0 H LEU A 29 -1.899 -18.061 4.725 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.607 -20.529 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.153 -20.350 5.991 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.980 -21.537 4.713 1.00 0.00 H new ATOM 0 HG LEU A 29 0.248 -18.814 4.967 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.302 -20.098 4.309 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.506 -20.808 5.734 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.308 -21.564 4.135 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.022 -18.874 2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.020 -20.286 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.747 -18.717 2.744 1.00 0.00 H new ATOM 426 N ALA A 30 -3.952 -19.614 6.167 1.00 0.00 N ATOM 427 CA ALA A 30 -4.973 -19.936 7.160 1.00 0.00 C ATOM 428 C ALA A 30 -6.362 -20.000 6.567 1.00 0.00 C ATOM 429 O ALA A 30 -7.336 -20.317 7.273 1.00 0.00 O ATOM 430 CB ALA A 30 -4.867 -18.886 8.284 1.00 0.00 C ATOM 0 H ALA A 30 -3.537 -18.689 6.278 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.798 -20.935 7.559 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.617 -19.094 9.048 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.873 -18.929 8.730 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.036 -17.892 7.870 1.00 0.00 H new ATOM 436 N ASN A 31 -6.513 -19.698 5.293 1.00 0.00 N ATOM 437 CA ASN A 31 -7.797 -19.846 4.609 1.00 0.00 C ATOM 438 C ASN A 31 -8.412 -21.200 4.877 1.00 0.00 C ATOM 439 O ASN A 31 -9.636 -21.356 4.951 1.00 0.00 O ATOM 440 CB ASN A 31 -7.599 -19.630 3.079 1.00 0.00 C ATOM 441 CG ASN A 31 -8.829 -19.216 2.264 1.00 0.00 C ATOM 442 OD1 ASN A 31 -9.034 -19.637 1.135 1.00 0.00 O ATOM 443 ND2 ASN A 31 -9.697 -18.404 2.804 1.00 0.00 N ATOM 0 H ASN A 31 -5.761 -19.346 4.701 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.484 -19.093 4.996 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.831 -18.868 2.942 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.209 -20.555 2.655 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.531 -18.130 2.285 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.541 -18.043 3.745 1.00 0.00 H new ATOM 450 N GLY A 32 -7.572 -22.209 5.017 1.00 0.00 N ATOM 451 CA GLY A 32 -8.038 -23.583 5.179 1.00 0.00 C ATOM 452 C GLY A 32 -8.256 -23.914 6.636 1.00 0.00 C ATOM 453 O GLY A 32 -9.330 -23.696 7.204 1.00 0.00 O ATOM 0 H GLY A 32 -6.557 -22.107 5.022 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.968 -23.722 4.628 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.308 -24.271 4.752 1.00 0.00 H new ATOM 457 N GLY A 33 -7.232 -24.462 7.265 1.00 0.00 N ATOM 458 CA GLY A 33 -7.333 -24.928 8.645 1.00 0.00 C ATOM 459 C GLY A 33 -7.553 -23.773 9.591 1.00 0.00 C ATOM 460 O GLY A 33 -7.412 -22.599 9.235 1.00 0.00 O ATOM 0 H GLY A 33 -6.313 -24.598 6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.156 -25.637 8.734 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.422 -25.460 8.921 1.00 0.00 H new ATOM 464 N ASN A 34 -7.904 -24.092 10.824 1.00 0.00 N ATOM 465 CA ASN A 34 -8.196 -23.074 11.830 1.00 0.00 C ATOM 466 C ASN A 34 -6.981 -22.219 12.102 1.00 0.00 C ATOM 467 O ASN A 34 -7.067 -21.001 12.285 1.00 0.00 O ATOM 468 CB ASN A 34 -8.692 -23.759 13.137 1.00 0.00 C ATOM 469 CG ASN A 34 -7.741 -24.762 13.801 1.00 0.00 C ATOM 470 OD1 ASN A 34 -7.306 -25.738 13.209 1.00 0.00 O ATOM 471 ND2 ASN A 34 -7.390 -24.567 15.043 1.00 0.00 N ATOM 0 H ASN A 34 -7.995 -25.051 11.158 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.981 -22.420 11.451 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.922 -22.979 13.862 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.627 -24.274 12.916 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.762 -25.225 15.505 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.744 -23.757 15.552 1.00 0.00 H new ATOM 478 N GLY A 35 -5.821 -22.848 12.123 1.00 0.00 N ATOM 479 CA GLY A 35 -4.578 -22.166 12.470 1.00 0.00 C ATOM 480 C GLY A 35 -3.521 -22.392 11.415 1.00 0.00 C ATOM 481 O GLY A 35 -3.489 -21.737 10.370 1.00 0.00 O ATOM 0 H GLY A 35 -5.709 -23.838 11.903 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.764 -21.098 12.580 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.218 -22.527 13.433 1.00 0.00 H new ATOM 485 N PHE A 36 -2.626 -23.324 11.685 1.00 0.00 N ATOM 486 CA PHE A 36 -1.528 -23.634 10.773 1.00 0.00 C ATOM 487 C PHE A 36 -1.728 -24.982 10.124 1.00 0.00 C ATOM 488 O PHE A 36 -1.537 -25.162 8.918 1.00 0.00 O ATOM 489 CB PHE A 36 -0.176 -23.645 11.550 1.00 0.00 C ATOM 490 CG PHE A 36 0.901 -22.659 11.071 1.00 0.00 C ATOM 491 CD1 PHE A 36 1.772 -23.032 10.041 1.00 0.00 C ATOM 492 CD2 PHE A 36 1.062 -21.419 11.694 1.00 0.00 C ATOM 493 CE1 PHE A 36 2.795 -22.177 9.644 1.00 0.00 C ATOM 494 CE2 PHE A 36 2.086 -20.564 11.295 1.00 0.00 C ATOM 495 CZ PHE A 36 2.951 -20.942 10.269 1.00 0.00 C ATOM 0 H PHE A 36 -2.634 -23.887 12.535 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.509 -22.866 10.000 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.385 -23.438 12.600 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.238 -24.652 11.500 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.649 -23.987 9.552 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.391 -21.123 12.487 1.00 0.00 H new ATOM 0 HE1 PHE A 36 3.468 -22.471 8.852 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.210 -19.607 11.781 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.743 -20.277 9.958 1.00 0.00 H new ATOM 505 N TRP A 37 -2.129 -25.955 10.922 1.00 0.00 N ATOM 506 CA TRP A 37 -2.277 -27.329 10.451 1.00 0.00 C ATOM 507 C TRP A 37 -3.485 -27.467 9.555 1.00 0.00 C ATOM 508 O TRP A 37 -4.597 -26.662 9.698 1.00 0.00 O ATOM 509 CB TRP A 37 -2.421 -28.276 11.675 1.00 0.00 C ATOM 510 CG TRP A 37 -1.772 -27.768 12.966 1.00 0.00 C ATOM 511 CD1 TRP A 37 -2.342 -27.836 14.255 1.00 0.00 C ATOM 512 CD2 TRP A 37 -0.540 -27.171 13.129 1.00 0.00 C ATOM 513 NE1 TRP A 37 -1.488 -27.284 15.229 1.00 0.00 N ATOM 514 CE2 TRP A 37 -0.377 -26.879 14.506 1.00 0.00 C ATOM 515 CE3 TRP A 37 0.478 -26.845 12.196 1.00 0.00 C ATOM 516 CZ2 TRP A 37 0.807 -26.258 14.960 1.00 0.00 C ATOM 517 CZ3 TRP A 37 1.645 -26.246 12.671 1.00 0.00 C ATOM 518 CH2 TRP A 37 1.793 -25.923 14.027 1.00 0.00 C ATOM 519 OXT TRP A 37 -3.418 -28.339 8.691 1.00 0.00 O ATOM 0 H TRP A 37 -2.360 -25.822 11.906 1.00 0.00 H new ATOM 0 HA TRP A 37 -1.393 -27.598 9.873 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -3.481 -28.446 11.861 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -1.984 -29.242 11.422 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -3.313 -28.259 14.468 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -1.649 -27.201 16.233 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.353 -27.055 11.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 0.949 -26.046 16.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 2.448 -26.027 11.982 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.683 -25.407 14.356 1.00 0.00 H new TER 531 TRP A 37