USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 217 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HE2:sc= -4.75! C(o=-4.7!,f=-9!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.646 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.185) USER MOD Single : A 12 SER OG : rot 7:sc= 1.04 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0367 X(o=-0.037,f=-0.27) USER MOD Single : A 31 ASN : amide:sc= -0.602 X(o=-0.6,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.133 9.534 -10.788 1.00 0.00 N ATOM 2 CA LYS A 1 3.520 9.799 -9.491 1.00 0.00 C ATOM 3 C LYS A 1 2.868 8.556 -8.932 1.00 0.00 C ATOM 4 O LYS A 1 1.862 8.059 -9.445 1.00 0.00 O ATOM 5 CB LYS A 1 2.485 10.950 -9.631 1.00 0.00 C ATOM 6 CG LYS A 1 2.636 12.056 -8.557 1.00 0.00 C ATOM 7 CD LYS A 1 3.131 11.572 -7.191 1.00 0.00 C ATOM 8 CE LYS A 1 4.361 12.392 -6.780 1.00 0.00 C ATOM 9 NZ LYS A 1 4.215 12.831 -5.381 1.00 0.00 N ATOM 0 H1 LYS A 1 4.573 10.405 -11.148 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.859 8.796 -10.685 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.405 9.212 -11.457 1.00 0.00 H new ATOM 0 HA LYS A 1 4.298 10.102 -8.791 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.585 11.399 -10.619 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.480 10.532 -9.571 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.328 12.811 -8.930 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.671 12.546 -8.424 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.342 11.679 -6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.384 10.513 -7.237 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.265 11.793 -6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.470 13.257 -7.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.049 13.387 -5.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.361 13.418 -5.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.132 11.999 -4.763 1.00 0.00 H new ATOM 25 N TYR A 2 3.449 8.027 -7.872 1.00 0.00 N ATOM 26 CA TYR A 2 2.870 6.900 -7.146 1.00 0.00 C ATOM 27 C TYR A 2 2.311 7.355 -5.816 1.00 0.00 C ATOM 28 O TYR A 2 2.931 7.186 -4.763 1.00 0.00 O ATOM 29 CB TYR A 2 3.936 5.800 -6.869 1.00 0.00 C ATOM 30 CG TYR A 2 3.416 4.401 -6.518 1.00 0.00 C ATOM 31 CD1 TYR A 2 2.862 3.577 -7.502 1.00 0.00 C ATOM 32 CD2 TYR A 2 3.505 3.938 -5.201 1.00 0.00 C ATOM 33 CE1 TYR A 2 2.401 2.305 -7.170 1.00 0.00 C ATOM 34 CE2 TYR A 2 3.044 2.666 -4.872 1.00 0.00 C ATOM 35 CZ TYR A 2 2.493 1.851 -5.858 1.00 0.00 C ATOM 36 OH TYR A 2 2.041 0.602 -5.537 1.00 0.00 O ATOM 0 H TYR A 2 4.332 8.361 -7.487 1.00 0.00 H new ATOM 0 HA TYR A 2 2.076 6.492 -7.771 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.571 5.714 -7.750 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.570 6.141 -6.051 1.00 0.00 H new ATOM 0 HD1 TYR A 2 2.791 3.927 -8.521 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.933 4.570 -4.436 1.00 0.00 H new ATOM 0 HE1 TYR A 2 1.972 1.671 -7.932 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.114 2.312 -3.854 1.00 0.00 H new ATOM 0 HH TYR A 2 2.180 0.440 -4.581 1.00 0.00 H new ATOM 46 N TYR A 3 1.138 7.959 -5.864 1.00 0.00 N ATOM 47 CA TYR A 3 0.475 8.492 -4.678 1.00 0.00 C ATOM 48 C TYR A 3 0.509 7.490 -3.546 1.00 0.00 C ATOM 49 O TYR A 3 -0.032 6.386 -3.652 1.00 0.00 O ATOM 50 CB TYR A 3 -1.018 8.821 -4.972 1.00 0.00 C ATOM 51 CG TYR A 3 -1.365 10.238 -5.441 1.00 0.00 C ATOM 52 CD1 TYR A 3 -0.898 10.688 -6.681 1.00 0.00 C ATOM 53 CD2 TYR A 3 -2.154 11.084 -4.655 1.00 0.00 C ATOM 54 CE1 TYR A 3 -1.215 11.967 -7.128 1.00 0.00 C ATOM 55 CE2 TYR A 3 -2.469 12.365 -5.105 1.00 0.00 C ATOM 56 CZ TYR A 3 -1.999 12.805 -6.339 1.00 0.00 C ATOM 57 OH TYR A 3 -2.306 14.062 -6.776 1.00 0.00 O ATOM 0 H TYR A 3 0.613 8.096 -6.727 1.00 0.00 H new ATOM 0 HA TYR A 3 1.011 9.399 -4.397 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.370 8.123 -5.731 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.589 8.621 -4.065 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.289 10.040 -7.294 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.520 10.744 -3.697 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.853 12.310 -8.086 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.078 13.016 -4.496 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.861 14.514 -6.107 1.00 0.00 H new ATOM 67 N GLY A 4 1.167 7.865 -2.465 1.00 0.00 N ATOM 68 CA GLY A 4 1.357 6.981 -1.318 1.00 0.00 C ATOM 69 C GLY A 4 0.064 6.288 -0.950 1.00 0.00 C ATOM 70 O GLY A 4 -1.021 6.871 -1.003 1.00 0.00 O ATOM 0 H GLY A 4 1.586 8.788 -2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.120 6.237 -1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.721 7.556 -0.467 1.00 0.00 H new ATOM 74 N ASN A 5 0.174 5.021 -0.603 1.00 0.00 N ATOM 75 CA ASN A 5 -0.939 4.190 -0.153 1.00 0.00 C ATOM 76 C ASN A 5 -1.618 3.509 -1.321 1.00 0.00 C ATOM 77 O ASN A 5 -2.842 3.523 -1.475 1.00 0.00 O ATOM 78 CB ASN A 5 -1.964 5.031 0.666 1.00 0.00 C ATOM 79 CG ASN A 5 -2.808 4.280 1.702 1.00 0.00 C ATOM 80 OD1 ASN A 5 -3.952 3.917 1.472 1.00 0.00 O ATOM 81 ND2 ASN A 5 -2.288 4.029 2.873 1.00 0.00 N ATOM 0 H ASN A 5 1.063 4.522 -0.625 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.534 3.416 0.499 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.419 5.822 1.182 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.642 5.517 -0.036 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.835 3.537 3.579 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.334 4.325 3.082 1.00 0.00 H new ATOM 88 N GLY A 6 -0.814 2.906 -2.178 1.00 0.00 N ATOM 89 CA GLY A 6 -1.295 2.072 -3.270 1.00 0.00 C ATOM 90 C GLY A 6 -2.143 2.786 -4.291 1.00 0.00 C ATOM 91 O GLY A 6 -2.877 2.146 -5.065 1.00 0.00 O ATOM 0 H GLY A 6 0.202 2.981 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.436 1.632 -3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.874 1.249 -2.851 1.00 0.00 H new ATOM 95 N VAL A 7 -2.071 4.102 -4.349 1.00 0.00 N ATOM 96 CA VAL A 7 -2.860 4.875 -5.306 1.00 0.00 C ATOM 97 C VAL A 7 -2.035 5.263 -6.509 1.00 0.00 C ATOM 98 O VAL A 7 -0.820 5.467 -6.433 1.00 0.00 O ATOM 99 CB VAL A 7 -3.456 6.155 -4.597 1.00 0.00 C ATOM 100 CG1 VAL A 7 -3.927 7.255 -5.580 1.00 0.00 C ATOM 101 CG2 VAL A 7 -4.661 5.918 -3.644 1.00 0.00 C ATOM 0 H VAL A 7 -1.473 4.666 -3.745 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.681 4.252 -5.661 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.588 6.467 -4.016 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.323 8.100 -5.017 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.084 7.586 -6.187 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.706 6.854 -6.229 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.981 6.869 -3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.485 5.475 -4.203 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.363 5.243 -2.841 1.00 0.00 H new ATOM 111 N HIS A 8 -2.693 5.383 -7.648 1.00 0.00 N ATOM 112 CA HIS A 8 -2.054 5.852 -8.874 1.00 0.00 C ATOM 113 C HIS A 8 -2.925 6.858 -9.589 1.00 0.00 C ATOM 114 O HIS A 8 -3.783 6.516 -10.408 1.00 0.00 O ATOM 115 CB HIS A 8 -1.839 4.612 -9.758 1.00 0.00 C ATOM 116 CG HIS A 8 -1.455 3.396 -8.967 1.00 0.00 C ATOM 117 ND1 HIS A 8 -2.250 2.752 -8.023 1.00 0.00 N ATOM 118 CD2 HIS A 8 -0.224 2.769 -9.107 1.00 0.00 C ATOM 119 CE1 HIS A 8 -1.416 1.761 -7.656 1.00 0.00 C ATOM 120 NE2 HIS A 8 -0.194 1.699 -8.251 1.00 0.00 N ATOM 0 H HIS A 8 -3.683 5.160 -7.754 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.111 6.350 -8.649 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.753 4.405 -10.314 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.061 4.824 -10.491 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -3.193 2.969 -7.702 1.00 0.00 H new ATOM 0 HD2 HIS A 8 0.570 3.071 -9.773 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.708 1.036 -6.911 1.00 0.00 H new ATOM 129 N CYS A 9 -2.705 8.126 -9.295 1.00 0.00 N ATOM 130 CA CYS A 9 -3.441 9.215 -9.930 1.00 0.00 C ATOM 131 C CYS A 9 -2.679 9.770 -11.112 1.00 0.00 C ATOM 132 O CYS A 9 -1.461 9.624 -11.241 1.00 0.00 O ATOM 133 CB CYS A 9 -3.736 10.290 -8.865 1.00 0.00 C ATOM 134 SG CYS A 9 -5.446 10.860 -8.986 1.00 0.00 S ATOM 0 H CYS A 9 -2.014 8.435 -8.611 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.386 8.847 -10.328 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.553 9.883 -7.871 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.057 11.133 -8.994 1.00 0.00 H new ATOM 139 N THR A 10 -3.412 10.417 -12.002 1.00 0.00 N ATOM 140 CA THR A 10 -2.840 10.999 -13.212 1.00 0.00 C ATOM 141 C THR A 10 -2.463 9.915 -14.199 1.00 0.00 C ATOM 142 O THR A 10 -1.383 9.897 -14.792 1.00 0.00 O ATOM 143 CB THR A 10 -1.609 11.904 -12.869 1.00 0.00 C ATOM 144 OG1 THR A 10 -1.637 12.304 -11.505 1.00 0.00 O ATOM 145 CG2 THR A 10 -1.503 13.234 -13.651 1.00 0.00 C ATOM 0 H THR A 10 -4.418 10.555 -11.910 1.00 0.00 H new ATOM 0 HA THR A 10 -3.597 11.630 -13.678 1.00 0.00 H new ATOM 0 HB THR A 10 -0.769 11.262 -13.136 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.858 12.867 -11.313 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.613 13.775 -13.330 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.434 13.024 -14.718 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.387 13.842 -13.457 1.00 0.00 H new ATOM 153 N LYS A 11 -3.383 8.989 -14.393 1.00 0.00 N ATOM 154 CA LYS A 11 -3.258 7.931 -15.391 1.00 0.00 C ATOM 155 C LYS A 11 -4.630 7.530 -15.899 1.00 0.00 C ATOM 156 O LYS A 11 -5.255 6.559 -15.471 1.00 0.00 O ATOM 157 CB LYS A 11 -2.473 6.728 -14.805 1.00 0.00 C ATOM 158 CG LYS A 11 -1.015 6.653 -15.359 1.00 0.00 C ATOM 159 CD LYS A 11 -0.395 5.256 -15.345 1.00 0.00 C ATOM 160 CE LYS A 11 -1.305 4.291 -16.118 1.00 0.00 C ATOM 161 NZ LYS A 11 -1.268 4.625 -17.553 1.00 0.00 N ATOM 0 H LYS A 11 -4.250 8.945 -13.858 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.689 8.301 -16.244 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.444 6.809 -13.718 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.998 5.803 -15.042 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.011 7.027 -16.383 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.384 7.321 -14.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.596 5.281 -15.797 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.268 4.912 -14.319 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.977 3.263 -15.964 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.327 4.359 -15.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.714 3.860 -18.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.784 5.513 -17.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.280 4.738 -17.858 1.00 0.00 H new ATOM 175 N SER A 12 -5.110 8.330 -16.843 1.00 0.00 N ATOM 176 CA SER A 12 -6.460 8.197 -17.377 1.00 0.00 C ATOM 177 C SER A 12 -7.474 8.037 -16.269 1.00 0.00 C ATOM 178 O SER A 12 -8.507 7.372 -16.430 1.00 0.00 O ATOM 179 CB SER A 12 -6.540 7.034 -18.398 1.00 0.00 C ATOM 180 OG SER A 12 -6.245 5.756 -17.827 1.00 0.00 O ATOM 0 H SER A 12 -4.574 9.090 -17.261 1.00 0.00 H new ATOM 0 HA SER A 12 -6.704 9.117 -17.907 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.540 7.008 -18.831 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.844 7.228 -19.214 1.00 0.00 H new ATOM 0 HG SER A 12 -6.154 5.845 -16.855 1.00 0.00 H new ATOM 186 N GLY A 13 -7.206 8.627 -15.120 1.00 0.00 N ATOM 187 CA GLY A 13 -8.169 8.638 -14.018 1.00 0.00 C ATOM 188 C GLY A 13 -7.579 7.999 -12.784 1.00 0.00 C ATOM 189 O GLY A 13 -6.946 6.941 -12.836 1.00 0.00 O ATOM 0 H GLY A 13 -6.329 9.108 -14.918 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.463 9.664 -13.796 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.072 8.104 -14.313 1.00 0.00 H new ATOM 193 N CYS A 14 -7.769 8.648 -11.650 1.00 0.00 N ATOM 194 CA CYS A 14 -7.353 8.095 -10.364 1.00 0.00 C ATOM 195 C CYS A 14 -7.842 6.676 -10.205 1.00 0.00 C ATOM 196 O CYS A 14 -9.039 6.384 -10.329 1.00 0.00 O ATOM 197 CB CYS A 14 -7.864 9.021 -9.242 1.00 0.00 C ATOM 198 SG CYS A 14 -6.543 9.402 -8.071 1.00 0.00 S ATOM 0 H CYS A 14 -8.211 9.565 -11.589 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.265 8.050 -10.309 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.250 9.944 -9.674 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.692 8.543 -8.719 1.00 0.00 H new ATOM 203 N SER A 15 -6.931 5.760 -9.938 1.00 0.00 N ATOM 204 CA SER A 15 -7.265 4.339 -9.871 1.00 0.00 C ATOM 205 C SER A 15 -6.507 3.659 -8.756 1.00 0.00 C ATOM 206 O SER A 15 -5.274 3.648 -8.716 1.00 0.00 O ATOM 207 CB SER A 15 -7.019 3.647 -11.235 1.00 0.00 C ATOM 208 OG SER A 15 -7.806 2.462 -11.408 1.00 0.00 O ATOM 0 H SER A 15 -5.948 5.970 -9.762 1.00 0.00 H new ATOM 0 HA SER A 15 -8.328 4.249 -9.646 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.245 4.348 -12.039 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.963 3.392 -11.322 1.00 0.00 H new ATOM 0 HG SER A 15 -7.614 2.067 -12.284 1.00 0.00 H new ATOM 214 N VAL A 16 -7.244 3.067 -7.834 1.00 0.00 N ATOM 215 CA VAL A 16 -6.659 2.473 -6.636 1.00 0.00 C ATOM 216 C VAL A 16 -6.479 0.979 -6.785 1.00 0.00 C ATOM 217 O VAL A 16 -7.214 0.291 -7.497 1.00 0.00 O ATOM 218 CB VAL A 16 -7.571 2.790 -5.383 1.00 0.00 C ATOM 219 CG1 VAL A 16 -8.605 1.692 -4.999 1.00 0.00 C ATOM 220 CG2 VAL A 16 -6.779 3.075 -4.085 1.00 0.00 C ATOM 0 H VAL A 16 -8.259 2.982 -7.889 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.672 2.911 -6.490 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.092 3.677 -5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.174 2.017 -4.128 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.285 1.525 -5.834 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -8.081 0.765 -4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.475 3.283 -3.272 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.173 2.205 -3.830 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.130 3.937 -4.237 1.00 0.00 H new ATOM 230 N ASN A 17 -5.485 0.455 -6.093 1.00 0.00 N ATOM 231 CA ASN A 17 -5.258 -0.986 -5.995 1.00 0.00 C ATOM 232 C ASN A 17 -5.572 -1.464 -4.595 1.00 0.00 C ATOM 233 O ASN A 17 -4.687 -1.816 -3.812 1.00 0.00 O ATOM 234 CB ASN A 17 -3.787 -1.327 -6.373 1.00 0.00 C ATOM 235 CG ASN A 17 -3.541 -2.681 -7.048 1.00 0.00 C ATOM 236 OD1 ASN A 17 -4.321 -3.616 -6.940 1.00 0.00 O ATOM 237 ND2 ASN A 17 -2.449 -2.847 -7.743 1.00 0.00 N ATOM 0 H ASN A 17 -4.805 1.015 -5.578 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.919 -1.498 -6.694 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.417 -0.545 -7.036 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.185 -1.286 -5.465 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.258 -3.746 -8.185 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.787 -2.078 -7.844 1.00 0.00 H new ATOM 244 N TRP A 18 -6.846 -1.472 -4.261 1.00 0.00 N ATOM 245 CA TRP A 18 -7.315 -1.749 -2.905 1.00 0.00 C ATOM 246 C TRP A 18 -6.693 -2.977 -2.285 1.00 0.00 C ATOM 247 O TRP A 18 -6.643 -3.105 -1.046 1.00 0.00 O ATOM 248 CB TRP A 18 -8.865 -1.921 -2.952 1.00 0.00 C ATOM 249 CG TRP A 18 -9.628 -0.600 -2.793 1.00 0.00 C ATOM 250 CD1 TRP A 18 -10.521 -0.041 -3.730 1.00 0.00 C ATOM 251 CD2 TRP A 18 -9.517 0.325 -1.776 1.00 0.00 C ATOM 252 NE1 TRP A 18 -10.988 1.220 -3.311 1.00 0.00 N ATOM 253 CE2 TRP A 18 -10.349 1.426 -2.098 1.00 0.00 C ATOM 254 CE3 TRP A 18 -8.729 0.334 -0.595 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -10.416 2.536 -1.228 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -8.879 1.403 0.289 1.00 0.00 C ATOM 257 CH2 TRP A 18 -9.717 2.485 -0.018 1.00 0.00 C ATOM 0 H TRP A 18 -7.598 -1.285 -4.924 1.00 0.00 H new ATOM 0 HA TRP A 18 -7.017 -0.909 -2.278 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.144 -2.382 -3.900 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -9.171 -2.607 -2.162 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.811 -0.520 -4.654 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -11.644 1.838 -3.789 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -8.033 -0.465 -0.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -10.996 3.408 -1.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -8.341 1.397 1.225 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.824 3.292 0.692 1.00 0.00 H new ATOM 268 N GLY A 19 -6.221 -3.906 -3.091 1.00 0.00 N ATOM 269 CA GLY A 19 -5.638 -5.145 -2.574 1.00 0.00 C ATOM 270 C GLY A 19 -4.237 -4.908 -2.065 1.00 0.00 C ATOM 271 O GLY A 19 -3.896 -5.187 -0.908 1.00 0.00 O ATOM 0 H GLY A 19 -6.226 -3.834 -4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.260 -5.537 -1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.621 -5.900 -3.360 1.00 0.00 H new ATOM 275 N GLU A 20 -3.395 -4.366 -2.923 1.00 0.00 N ATOM 276 CA GLU A 20 -1.985 -4.135 -2.604 1.00 0.00 C ATOM 277 C GLU A 20 -1.867 -3.161 -1.446 1.00 0.00 C ATOM 278 O GLU A 20 -1.282 -3.415 -0.393 1.00 0.00 O ATOM 279 CB GLU A 20 -1.292 -3.623 -3.899 1.00 0.00 C ATOM 280 CG GLU A 20 0.197 -3.152 -3.768 1.00 0.00 C ATOM 281 CD GLU A 20 1.293 -4.062 -4.324 1.00 0.00 C ATOM 282 OE1 GLU A 20 1.643 -5.098 -3.772 1.00 0.00 O ATOM 283 OE2 GLU A 20 1.840 -3.617 -5.489 1.00 0.00 O ATOM 0 H GLU A 20 -3.661 -4.071 -3.862 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.490 -5.050 -2.280 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.332 -4.419 -4.642 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.878 -2.791 -4.291 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.285 -2.184 -4.262 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.403 -2.990 -2.710 1.00 0.00 H new ATOM 291 N ALA A 21 -2.438 -1.986 -1.666 1.00 0.00 N ATOM 292 CA ALA A 21 -2.585 -0.952 -0.650 1.00 0.00 C ATOM 293 C ALA A 21 -3.003 -1.540 0.678 1.00 0.00 C ATOM 294 O ALA A 21 -2.493 -1.175 1.741 1.00 0.00 O ATOM 295 CB ALA A 21 -3.597 0.081 -1.184 1.00 0.00 C ATOM 0 H ALA A 21 -2.820 -1.719 -2.573 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.631 -0.460 -0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.732 0.873 -0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.222 0.511 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.553 -0.409 -1.370 1.00 0.00 H new ATOM 301 N PHE A 22 -3.953 -2.457 0.637 1.00 0.00 N ATOM 302 CA PHE A 22 -4.420 -3.135 1.844 1.00 0.00 C ATOM 303 C PHE A 22 -3.259 -3.719 2.614 1.00 0.00 C ATOM 304 O PHE A 22 -3.053 -3.456 3.801 1.00 0.00 O ATOM 305 CB PHE A 22 -5.404 -4.288 1.474 1.00 0.00 C ATOM 306 CG PHE A 22 -5.805 -5.242 2.611 1.00 0.00 C ATOM 307 CD1 PHE A 22 -4.906 -6.222 3.046 1.00 0.00 C ATOM 308 CD2 PHE A 22 -7.063 -5.148 3.212 1.00 0.00 C ATOM 309 CE1 PHE A 22 -5.257 -7.093 4.072 1.00 0.00 C ATOM 310 CE2 PHE A 22 -7.414 -6.020 4.239 1.00 0.00 C ATOM 311 CZ PHE A 22 -6.512 -6.991 4.669 1.00 0.00 C ATOM 0 H PHE A 22 -4.421 -2.754 -0.220 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.931 -2.397 2.462 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.312 -3.843 1.066 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.952 -4.879 0.677 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.934 -6.303 2.582 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.764 -4.397 2.879 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.559 -7.846 4.405 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.386 -5.944 4.703 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.786 -7.666 5.466 1.00 0.00 H new ATOM 321 N SER A 23 -2.469 -4.533 1.932 1.00 0.00 N ATOM 322 CA SER A 23 -1.323 -5.187 2.558 1.00 0.00 C ATOM 323 C SER A 23 -0.313 -4.171 3.033 1.00 0.00 C ATOM 324 O SER A 23 0.369 -4.355 4.047 1.00 0.00 O ATOM 325 CB SER A 23 -0.683 -6.221 1.599 1.00 0.00 C ATOM 326 OG SER A 23 0.456 -6.877 2.169 1.00 0.00 O ATOM 0 H SER A 23 -2.597 -4.759 0.946 1.00 0.00 H new ATOM 0 HA SER A 23 -1.679 -5.729 3.434 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.429 -6.968 1.328 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.385 -5.720 0.678 1.00 0.00 H new ATOM 0 HG SER A 23 0.820 -7.519 1.524 1.00 0.00 H new ATOM 332 N ALA A 24 -0.200 -3.072 2.309 1.00 0.00 N ATOM 333 CA ALA A 24 0.697 -1.986 2.697 1.00 0.00 C ATOM 334 C ALA A 24 0.347 -1.462 4.069 1.00 0.00 C ATOM 335 O ALA A 24 1.177 -1.391 4.979 1.00 0.00 O ATOM 336 CB ALA A 24 0.621 -0.903 1.607 1.00 0.00 C ATOM 0 H ALA A 24 -0.717 -2.903 1.446 1.00 0.00 H new ATOM 0 HA ALA A 24 1.725 -2.339 2.772 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.282 -0.076 1.869 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.930 -1.326 0.651 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.403 -0.538 1.528 1.00 0.00 H new ATOM 342 N GLY A 25 -0.910 -1.094 4.241 1.00 0.00 N ATOM 343 CA GLY A 25 -1.373 -0.477 5.480 1.00 0.00 C ATOM 344 C GLY A 25 -1.484 -1.487 6.597 1.00 0.00 C ATOM 345 O GLY A 25 -1.417 -1.143 7.784 1.00 0.00 O ATOM 0 H GLY A 25 -1.637 -1.211 3.535 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.684 0.315 5.772 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.344 -0.010 5.314 1.00 0.00 H new ATOM 349 N VAL A 26 -1.669 -2.746 6.249 1.00 0.00 N ATOM 350 CA VAL A 26 -1.670 -3.827 7.233 1.00 0.00 C ATOM 351 C VAL A 26 -0.286 -4.045 7.794 1.00 0.00 C ATOM 352 O VAL A 26 -0.088 -4.219 9.000 1.00 0.00 O ATOM 353 CB VAL A 26 -2.225 -5.152 6.575 1.00 0.00 C ATOM 354 CG1 VAL A 26 -1.137 -6.217 6.296 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.339 -5.899 7.359 1.00 0.00 C ATOM 0 H VAL A 26 -1.822 -3.053 5.288 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.322 -3.547 8.060 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.643 -4.742 5.656 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.596 -7.096 5.845 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.392 -5.806 5.615 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.656 -6.499 7.232 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.637 -6.791 6.807 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.962 -6.188 8.340 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.201 -5.243 7.481 1.00 0.00 H new ATOM 365 N HIS A 27 0.702 -4.051 6.917 1.00 0.00 N ATOM 366 CA HIS A 27 2.094 -4.214 7.326 1.00 0.00 C ATOM 367 C HIS A 27 2.510 -3.123 8.284 1.00 0.00 C ATOM 368 O HIS A 27 3.244 -3.354 9.253 1.00 0.00 O ATOM 369 CB HIS A 27 2.938 -4.150 6.042 1.00 0.00 C ATOM 370 CG HIS A 27 2.971 -5.464 5.316 1.00 0.00 C ATOM 371 ND1 HIS A 27 2.253 -6.604 5.668 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.756 -5.680 4.192 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.680 -7.446 4.707 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.568 -6.977 3.789 1.00 0.00 N ATOM 0 H HIS A 27 0.569 -3.945 5.911 1.00 0.00 H new ATOM 0 HA HIS A 27 2.234 -5.162 7.846 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.534 -3.383 5.382 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.955 -3.850 6.293 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.401 -4.955 3.718 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.327 -8.466 4.666 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.988 -7.467 2.999 1.00 0.00 H new ATOM 383 N ARG A 28 2.063 -1.908 8.027 1.00 0.00 N ATOM 384 CA ARG A 28 2.350 -0.780 8.912 1.00 0.00 C ATOM 385 C ARG A 28 1.415 -0.750 10.098 1.00 0.00 C ATOM 386 O ARG A 28 1.763 -0.272 11.186 1.00 0.00 O ATOM 387 CB ARG A 28 2.260 0.535 8.088 1.00 0.00 C ATOM 388 CG ARG A 28 3.627 1.190 7.755 1.00 0.00 C ATOM 389 CD ARG A 28 3.521 2.264 6.664 1.00 0.00 C ATOM 390 NE ARG A 28 3.803 1.627 5.353 1.00 0.00 N ATOM 391 CZ ARG A 28 4.442 2.192 4.337 1.00 0.00 C ATOM 392 NH1 ARG A 28 4.912 3.404 4.349 1.00 0.00 N ATOM 393 NH2 ARG A 28 4.604 1.489 3.272 1.00 0.00 N ATOM 0 H ARG A 28 1.498 -1.670 7.212 1.00 0.00 H new ATOM 0 HA ARG A 28 3.357 -0.889 9.316 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.736 0.327 7.155 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.654 1.253 8.641 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.041 1.637 8.659 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.326 0.418 7.432 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.526 2.708 6.664 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.230 3.070 6.855 1.00 0.00 H new ATOM 0 HE ARG A 28 3.476 0.670 5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.799 3.987 5.179 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.394 3.772 3.529 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.246 0.535 3.232 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.090 1.886 2.468 1.00 0.00 H new ATOM 407 N LEU A 29 0.207 -1.246 9.913 1.00 0.00 N ATOM 408 CA LEU A 29 -0.805 -1.231 10.969 1.00 0.00 C ATOM 409 C LEU A 29 -0.362 -2.065 12.147 1.00 0.00 C ATOM 410 O LEU A 29 -0.153 -1.568 13.260 1.00 0.00 O ATOM 411 CB LEU A 29 -2.173 -1.715 10.410 1.00 0.00 C ATOM 412 CG LEU A 29 -3.224 -2.368 11.347 1.00 0.00 C ATOM 413 CD1 LEU A 29 -3.135 -1.901 12.808 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.642 -2.089 10.810 1.00 0.00 C ATOM 0 H LEU A 29 -0.105 -1.668 9.039 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.929 -0.207 11.322 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.651 -0.855 9.942 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.960 -2.432 9.617 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.006 -3.436 11.348 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.902 -2.403 13.398 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.151 -2.146 13.209 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.288 -0.823 12.855 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.378 -2.549 11.470 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.811 -1.013 10.771 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.741 -2.508 9.809 1.00 0.00 H new ATOM 426 N ALA A 30 -0.221 -3.360 11.927 1.00 0.00 N ATOM 427 CA ALA A 30 0.269 -4.263 12.967 1.00 0.00 C ATOM 428 C ALA A 30 1.763 -4.094 13.167 1.00 0.00 C ATOM 429 O ALA A 30 2.261 -3.808 14.256 1.00 0.00 O ATOM 430 CB ALA A 30 -0.128 -5.695 12.571 1.00 0.00 C ATOM 0 H ALA A 30 -0.437 -3.815 11.040 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.182 -4.030 13.931 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.225 -6.393 13.330 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.213 -5.763 12.492 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.322 -5.945 11.610 1.00 0.00 H new ATOM 436 N ASN A 31 2.484 -4.255 12.068 1.00 0.00 N ATOM 437 CA ASN A 31 3.942 -4.251 12.063 1.00 0.00 C ATOM 438 C ASN A 31 4.481 -5.010 13.258 1.00 0.00 C ATOM 439 O ASN A 31 4.928 -4.463 14.269 1.00 0.00 O ATOM 440 CB ASN A 31 4.451 -2.779 12.012 1.00 0.00 C ATOM 441 CG ASN A 31 5.774 -2.412 12.689 1.00 0.00 C ATOM 442 OD1 ASN A 31 5.818 -1.778 13.734 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.894 -2.787 12.133 1.00 0.00 N ATOM 0 H ASN A 31 2.072 -4.393 11.145 1.00 0.00 H new ATOM 0 HA ASN A 31 4.313 -4.765 11.176 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.533 -2.499 10.962 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.675 -2.151 12.450 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.785 -2.550 12.570 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.878 -3.317 11.261 1.00 0.00 H new