USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 259 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 5 ASN : amide:sc= -0.17 K(o=-0.17,f=-0.82) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0182 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0.0236 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0202 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 6:sc= -3.34! USER MOD Single : A 43 GLN : amide:sc= -0.413 K(o=-0.41,f=-2.9!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -150:sc= 0 USER MOD Single : A 47 CYS SG : rot -41:sc= 0.129 USER MOD Single : A 52 GLN : amide:sc= -0.016 X(o=-0.016,f=-0.016) USER MOD Single : A 54 GLN : amide:sc= -0.158 K(o=-0.16,f=-2.3!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N ASP A 4 20.160 2.713 -3.034 1.00 0.00 N ATOM 42 CA ASP A 4 21.568 2.903 -2.705 1.00 0.00 C ATOM 43 C ASP A 4 22.462 2.320 -3.796 1.00 0.00 C ATOM 44 O ASP A 4 21.987 1.967 -4.876 1.00 0.00 O ATOM 45 CB ASP A 4 21.891 2.250 -1.359 1.00 0.00 C ATOM 46 CG ASP A 4 22.980 2.987 -0.603 1.00 0.00 C ATOM 47 OD1 ASP A 4 22.946 4.235 -0.579 1.00 0.00 O ATOM 48 OD2 ASP A 4 23.866 2.315 -0.036 1.00 0.00 O ATOM 0 HA ASP A 4 21.760 3.974 -2.635 1.00 0.00 H new ATOM 0 HB2 ASP A 4 20.988 2.217 -0.749 1.00 0.00 H new ATOM 0 HB3 ASP A 4 22.202 1.219 -1.524 1.00 0.00 H new ATOM 53 N ASN A 5 23.756 2.223 -3.508 1.00 0.00 N ATOM 54 CA ASN A 5 24.713 1.682 -4.467 1.00 0.00 C ATOM 55 C ASN A 5 24.943 0.193 -4.231 1.00 0.00 C ATOM 56 O ASN A 5 25.317 -0.539 -5.147 1.00 0.00 O ATOM 57 CB ASN A 5 26.042 2.435 -4.373 1.00 0.00 C ATOM 58 CG ASN A 5 26.365 3.195 -5.645 1.00 0.00 C ATOM 59 OD1 ASN A 5 26.044 2.748 -6.747 1.00 0.00 O ATOM 60 ND2 ASN A 5 27.003 4.351 -5.499 1.00 0.00 N ATOM 0 H ASN A 5 24.166 2.511 -2.620 1.00 0.00 H new ATOM 0 HA ASN A 5 24.297 1.812 -5.466 1.00 0.00 H new ATOM 0 HB2 ASN A 5 26.003 3.132 -3.536 1.00 0.00 H new ATOM 0 HB3 ASN A 5 26.844 1.727 -4.162 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.246 4.906 -6.319 1.00 0.00 H new ATOM 0 HD22 ASN A 5 27.250 4.683 -4.567 1.00 0.00 H new ATOM 67 N VAL A 6 24.716 -0.248 -2.998 1.00 0.00 N ATOM 68 CA VAL A 6 24.899 -1.651 -2.643 1.00 0.00 C ATOM 69 C VAL A 6 23.558 -2.359 -2.483 1.00 0.00 C ATOM 70 O VAL A 6 23.491 -3.588 -2.485 1.00 0.00 O ATOM 71 CB VAL A 6 25.707 -1.804 -1.340 1.00 0.00 C ATOM 72 CG1 VAL A 6 27.194 -1.635 -1.610 1.00 0.00 C ATOM 73 CG2 VAL A 6 25.231 -0.809 -0.293 1.00 0.00 C ATOM 0 H VAL A 6 24.405 0.345 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 6 25.454 -2.111 -3.460 1.00 0.00 H new ATOM 0 HB VAL A 6 25.544 -2.809 -0.951 1.00 0.00 H new ATOM 0 HG11 VAL A 6 27.748 -1.746 -0.678 1.00 0.00 H new ATOM 0 HG12 VAL A 6 27.523 -2.393 -2.321 1.00 0.00 H new ATOM 0 HG13 VAL A 6 27.378 -0.644 -2.025 1.00 0.00 H new ATOM 0 HG21 VAL A 6 25.814 -0.934 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 6 25.360 0.206 -0.670 1.00 0.00 H new ATOM 0 HG23 VAL A 6 24.177 -0.985 -0.077 1.00 0.00 H new ATOM 83 N SER A 7 22.493 -1.576 -2.344 1.00 0.00 N ATOM 84 CA SER A 7 21.153 -2.130 -2.182 1.00 0.00 C ATOM 85 C SER A 7 20.275 -1.794 -3.384 1.00 0.00 C ATOM 86 O SER A 7 20.449 -0.755 -4.020 1.00 0.00 O ATOM 87 CB SER A 7 20.512 -1.597 -0.899 1.00 0.00 C ATOM 88 OG SER A 7 19.503 -2.475 -0.430 1.00 0.00 O ATOM 0 H SER A 7 22.531 -0.557 -2.340 1.00 0.00 H new ATOM 0 HA SER A 7 21.240 -3.214 -2.113 1.00 0.00 H new ATOM 0 HB2 SER A 7 21.276 -1.473 -0.131 1.00 0.00 H new ATOM 0 HB3 SER A 7 20.084 -0.612 -1.085 1.00 0.00 H new ATOM 0 HG SER A 7 19.110 -2.113 0.392 1.00 0.00 H new ATOM 94 N SER A 8 19.332 -2.682 -3.688 1.00 0.00 N ATOM 95 CA SER A 8 18.424 -2.481 -4.814 1.00 0.00 C ATOM 96 C SER A 8 17.150 -3.302 -4.638 1.00 0.00 C ATOM 97 O SER A 8 17.203 -4.478 -4.278 1.00 0.00 O ATOM 98 CB SER A 8 19.112 -2.860 -6.126 1.00 0.00 C ATOM 99 OG SER A 8 20.052 -3.902 -5.928 1.00 0.00 O ATOM 0 H SER A 8 19.177 -3.547 -3.171 1.00 0.00 H new ATOM 0 HA SER A 8 18.154 -1.426 -4.846 1.00 0.00 H new ATOM 0 HB2 SER A 8 18.364 -3.174 -6.854 1.00 0.00 H new ATOM 0 HB3 SER A 8 19.615 -1.987 -6.542 1.00 0.00 H new ATOM 0 HG SER A 8 20.476 -4.126 -6.782 1.00 0.00 H new ATOM 105 N CYS A 9 16.007 -2.671 -4.891 1.00 0.00 N ATOM 106 CA CYS A 9 14.717 -3.340 -4.759 1.00 0.00 C ATOM 107 C CYS A 9 14.322 -4.035 -6.061 1.00 0.00 C ATOM 108 O CYS A 9 14.351 -3.427 -7.130 1.00 0.00 O ATOM 109 CB CYS A 9 13.640 -2.330 -4.358 1.00 0.00 C ATOM 110 SG CYS A 9 13.277 -2.302 -2.573 1.00 0.00 S ATOM 0 H CYS A 9 15.948 -1.697 -5.189 1.00 0.00 H new ATOM 0 HA CYS A 9 14.807 -4.098 -3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.956 -1.334 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 9 12.723 -2.558 -4.901 1.00 0.00 H new ATOM 115 N PRO A 10 13.945 -5.326 -5.988 1.00 0.00 N ATOM 116 CA PRO A 10 13.546 -6.104 -7.150 1.00 0.00 C ATOM 117 C PRO A 10 12.036 -6.087 -7.365 1.00 0.00 C ATOM 118 O PRO A 10 11.278 -5.734 -6.460 1.00 0.00 O ATOM 119 CB PRO A 10 14.022 -7.506 -6.776 1.00 0.00 C ATOM 120 CG PRO A 10 13.941 -7.566 -5.279 1.00 0.00 C ATOM 121 CD PRO A 10 13.878 -6.142 -4.767 1.00 0.00 C ATOM 0 HA PRO A 10 13.963 -5.720 -8.081 1.00 0.00 H new ATOM 0 HB2 PRO A 10 13.394 -8.270 -7.235 1.00 0.00 H new ATOM 0 HB3 PRO A 10 15.041 -7.681 -7.122 1.00 0.00 H new ATOM 0 HG2 PRO A 10 13.060 -8.125 -4.965 1.00 0.00 H new ATOM 0 HG3 PRO A 10 14.809 -8.082 -4.869 1.00 0.00 H new ATOM 0 HD2 PRO A 10 12.958 -5.957 -4.212 1.00 0.00 H new ATOM 0 HD3 PRO A 10 14.706 -5.922 -4.093 1.00 0.00 H new ATOM 129 N SER A 11 11.607 -6.469 -8.564 1.00 0.00 N ATOM 130 CA SER A 11 10.185 -6.499 -8.900 1.00 0.00 C ATOM 131 C SER A 11 9.549 -5.122 -8.713 1.00 0.00 C ATOM 132 O SER A 11 9.568 -4.294 -9.623 1.00 0.00 O ATOM 133 CB SER A 11 9.456 -7.539 -8.045 1.00 0.00 C ATOM 134 OG SER A 11 8.885 -8.554 -8.852 1.00 0.00 O ATOM 0 H SER A 11 12.224 -6.763 -9.321 1.00 0.00 H new ATOM 0 HA SER A 11 10.092 -6.778 -9.950 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.153 -7.984 -7.335 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.675 -7.052 -7.462 1.00 0.00 H new ATOM 0 HG SER A 11 8.427 -9.206 -8.282 1.00 0.00 H new ATOM 140 N SER A 12 8.987 -4.883 -7.530 1.00 0.00 N ATOM 141 CA SER A 12 8.348 -3.605 -7.232 1.00 0.00 C ATOM 142 C SER A 12 8.117 -3.446 -5.732 1.00 0.00 C ATOM 143 O SER A 12 6.981 -3.499 -5.259 1.00 0.00 O ATOM 144 CB SER A 12 7.019 -3.490 -7.980 1.00 0.00 C ATOM 145 OG SER A 12 6.523 -2.164 -7.937 1.00 0.00 O ATOM 0 H SER A 12 8.962 -5.556 -6.764 1.00 0.00 H new ATOM 0 HA SER A 12 9.014 -2.809 -7.563 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.154 -3.798 -9.017 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.290 -4.169 -7.538 1.00 0.00 H new ATOM 0 HG SER A 12 5.674 -2.117 -8.423 1.00 0.00 H new ATOM 151 N ASP A 13 9.201 -3.249 -4.987 1.00 0.00 N ATOM 152 CA ASP A 13 9.116 -3.080 -3.541 1.00 0.00 C ATOM 153 C ASP A 13 9.738 -1.755 -3.112 1.00 0.00 C ATOM 154 O ASP A 13 10.351 -1.056 -3.920 1.00 0.00 O ATOM 155 CB ASP A 13 9.812 -4.240 -2.826 1.00 0.00 C ATOM 156 CG ASP A 13 9.850 -5.502 -3.665 1.00 0.00 C ATOM 157 OD1 ASP A 13 8.790 -5.897 -4.193 1.00 0.00 O ATOM 158 OD2 ASP A 13 10.940 -6.097 -3.790 1.00 0.00 O ATOM 0 H ASP A 13 10.149 -3.203 -5.362 1.00 0.00 H new ATOM 0 HA ASP A 13 8.062 -3.074 -3.263 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.830 -3.947 -2.571 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.296 -4.447 -1.889 1.00 0.00 H new ATOM 163 N THR A 14 9.575 -1.413 -1.838 1.00 0.00 N ATOM 164 CA THR A 14 10.120 -0.170 -1.303 1.00 0.00 C ATOM 165 C THR A 14 11.457 -0.407 -0.607 1.00 0.00 C ATOM 166 O THR A 14 11.707 -1.488 -0.071 1.00 0.00 O ATOM 167 CB THR A 14 9.148 0.490 -0.308 1.00 0.00 C ATOM 168 OG1 THR A 14 9.796 1.578 0.363 1.00 0.00 O ATOM 169 CG2 THR A 14 8.651 -0.520 0.716 1.00 0.00 C ATOM 0 H THR A 14 9.070 -1.979 -1.157 1.00 0.00 H new ATOM 0 HA THR A 14 10.268 0.498 -2.152 1.00 0.00 H new ATOM 0 HB THR A 14 8.292 0.867 -0.868 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.170 1.993 0.993 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.966 -0.030 1.408 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.132 -1.331 0.205 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.499 -0.924 1.270 1.00 0.00 H new ATOM 177 N CYS A 15 12.311 0.611 -0.620 1.00 0.00 N ATOM 178 CA CYS A 15 13.624 0.518 0.008 1.00 0.00 C ATOM 179 C CYS A 15 13.602 1.125 1.408 1.00 0.00 C ATOM 180 O CYS A 15 13.291 2.304 1.578 1.00 0.00 O ATOM 181 CB CYS A 15 14.674 1.225 -0.852 1.00 0.00 C ATOM 182 SG CYS A 15 16.391 0.938 -0.314 1.00 0.00 S ATOM 0 H CYS A 15 12.117 1.511 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 15 13.885 -0.537 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 15 14.567 0.891 -1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.475 2.297 -0.841 1.00 0.00 H new ATOM 0 HG CYS A 15 17.205 1.574 -1.103 1.00 0.00 H new ATOM 187 N CYS A 16 13.935 0.311 2.404 1.00 0.00 N ATOM 188 CA CYS A 16 13.956 0.763 3.792 1.00 0.00 C ATOM 189 C CYS A 16 15.350 0.610 4.392 1.00 0.00 C ATOM 190 O CYS A 16 16.248 0.046 3.765 1.00 0.00 O ATOM 191 CB CYS A 16 12.942 -0.028 4.621 1.00 0.00 C ATOM 192 SG CYS A 16 12.425 0.801 6.142 1.00 0.00 S ATOM 0 H CYS A 16 14.195 -0.667 2.276 1.00 0.00 H new ATOM 0 HA CYS A 16 13.686 1.819 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.061 -0.223 4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.373 -0.996 4.876 1.00 0.00 H new ATOM 0 HG CYS A 16 11.566 0.056 6.772 1.00 0.00 H new ATOM 198 N GLN A 17 15.523 1.115 5.609 1.00 0.00 N ATOM 199 CA GLN A 17 16.809 1.036 6.296 1.00 0.00 C ATOM 200 C GLN A 17 16.685 0.245 7.596 1.00 0.00 C ATOM 201 O GLN A 17 15.655 0.294 8.268 1.00 0.00 O ATOM 202 CB GLN A 17 17.342 2.440 6.587 1.00 0.00 C ATOM 203 CG GLN A 17 18.755 2.452 7.147 1.00 0.00 C ATOM 204 CD GLN A 17 19.106 3.767 7.815 1.00 0.00 C ATOM 205 OE1 GLN A 17 19.705 4.649 7.199 1.00 0.00 O ATOM 206 NE2 GLN A 17 18.733 3.906 9.082 1.00 0.00 N ATOM 0 H GLN A 17 14.789 1.584 6.141 1.00 0.00 H new ATOM 0 HA GLN A 17 17.511 0.517 5.643 1.00 0.00 H new ATOM 0 HB2 GLN A 17 17.320 3.025 5.668 1.00 0.00 H new ATOM 0 HB3 GLN A 17 16.676 2.933 7.295 1.00 0.00 H new ATOM 0 HG2 GLN A 17 18.863 1.642 7.868 1.00 0.00 H new ATOM 0 HG3 GLN A 17 19.463 2.258 6.341 1.00 0.00 H new ATOM 0 HE21 GLN A 17 18.238 3.149 9.554 1.00 0.00 H new ATOM 0 HE22 GLN A 17 18.941 4.770 9.583 1.00 0.00 H new ATOM 215 N LEU A 18 17.744 -0.482 7.940 1.00 0.00 N ATOM 216 CA LEU A 18 17.759 -1.285 9.159 1.00 0.00 C ATOM 217 C LEU A 18 18.526 -0.576 10.270 1.00 0.00 C ATOM 218 O LEU A 18 19.123 0.478 10.051 1.00 0.00 O ATOM 219 CB LEU A 18 18.384 -2.654 8.885 1.00 0.00 C ATOM 220 CG LEU A 18 17.868 -3.364 7.632 1.00 0.00 C ATOM 221 CD1 LEU A 18 19.010 -4.045 6.894 1.00 0.00 C ATOM 222 CD2 LEU A 18 16.792 -4.375 7.999 1.00 0.00 C ATOM 0 H LEU A 18 18.603 -0.532 7.392 1.00 0.00 H new ATOM 0 HA LEU A 18 16.728 -1.422 9.486 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.463 -2.532 8.796 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.206 -3.297 9.747 1.00 0.00 H new ATOM 0 HG LEU A 18 17.429 -2.618 6.970 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.623 -4.544 6.006 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.748 -3.299 6.598 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.479 -4.780 7.548 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.436 -4.871 7.096 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.207 -5.117 8.681 1.00 0.00 H new ATOM 0 HD23 LEU A 18 15.961 -3.862 8.483 1.00 0.00 H new ATOM 234 N THR A 19 18.508 -1.164 11.463 1.00 0.00 N ATOM 235 CA THR A 19 19.204 -0.591 12.610 1.00 0.00 C ATOM 236 C THR A 19 20.663 -1.030 12.644 1.00 0.00 C ATOM 237 O THR A 19 21.396 -0.711 13.580 1.00 0.00 O ATOM 238 CB THR A 19 18.528 -0.993 13.934 1.00 0.00 C ATOM 239 OG1 THR A 19 18.193 -2.385 13.911 1.00 0.00 O ATOM 240 CG2 THR A 19 17.272 -0.168 14.173 1.00 0.00 C ATOM 0 H THR A 19 18.019 -2.037 11.660 1.00 0.00 H new ATOM 0 HA THR A 19 19.156 0.492 12.500 1.00 0.00 H new ATOM 0 HB THR A 19 19.229 -0.802 14.746 1.00 0.00 H new ATOM 0 HG1 THR A 19 17.765 -2.633 14.757 1.00 0.00 H new ATOM 0 HG21 THR A 19 16.812 -0.470 15.114 1.00 0.00 H new ATOM 0 HG22 THR A 19 17.534 0.889 14.220 1.00 0.00 H new ATOM 0 HG23 THR A 19 16.569 -0.331 13.356 1.00 0.00 H new ATOM 248 N SER A 20 21.079 -1.765 11.616 1.00 0.00 N ATOM 249 CA SER A 20 22.451 -2.249 11.529 1.00 0.00 C ATOM 250 C SER A 20 23.310 -1.305 10.693 1.00 0.00 C ATOM 251 O SER A 20 24.445 -1.628 10.341 1.00 0.00 O ATOM 252 CB SER A 20 22.481 -3.653 10.924 1.00 0.00 C ATOM 253 OG SER A 20 22.866 -4.617 11.888 1.00 0.00 O ATOM 0 H SER A 20 20.485 -2.038 10.833 1.00 0.00 H new ATOM 0 HA SER A 20 22.861 -2.286 12.538 1.00 0.00 H new ATOM 0 HB2 SER A 20 21.496 -3.903 10.529 1.00 0.00 H new ATOM 0 HB3 SER A 20 23.176 -3.676 10.085 1.00 0.00 H new ATOM 0 HG SER A 20 22.876 -5.506 11.476 1.00 0.00 H new ATOM 259 N GLY A 21 22.760 -0.135 10.379 1.00 0.00 N ATOM 260 CA GLY A 21 23.488 0.839 9.587 1.00 0.00 C ATOM 261 C GLY A 21 23.467 0.515 8.106 1.00 0.00 C ATOM 262 O GLY A 21 24.035 1.247 7.297 1.00 0.00 O ATOM 0 H GLY A 21 21.823 0.155 10.659 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.056 1.827 9.746 1.00 0.00 H new ATOM 0 HA3 GLY A 21 24.521 0.883 9.931 1.00 0.00 H new ATOM 266 N GLU A 22 22.812 -0.586 7.752 1.00 0.00 N ATOM 267 CA GLU A 22 22.719 -1.007 6.359 1.00 0.00 C ATOM 268 C GLU A 22 21.277 -0.958 5.871 1.00 0.00 C ATOM 269 O GLU A 22 20.342 -1.189 6.639 1.00 0.00 O ATOM 270 CB GLU A 22 23.279 -2.421 6.194 1.00 0.00 C ATOM 271 CG GLU A 22 23.723 -2.737 4.774 1.00 0.00 C ATOM 272 CD GLU A 22 24.534 -4.015 4.685 1.00 0.00 C ATOM 273 OE1 GLU A 22 24.506 -4.805 5.651 1.00 0.00 O ATOM 274 OE2 GLU A 22 25.196 -4.225 3.647 1.00 0.00 O ATOM 0 H GLU A 22 22.338 -1.203 8.411 1.00 0.00 H new ATOM 0 HA GLU A 22 23.310 -0.317 5.756 1.00 0.00 H new ATOM 0 HB2 GLU A 22 24.126 -2.548 6.868 1.00 0.00 H new ATOM 0 HB3 GLU A 22 22.519 -3.142 6.497 1.00 0.00 H new ATOM 0 HG2 GLU A 22 22.845 -2.823 4.134 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.317 -1.907 4.390 1.00 0.00 H new ATOM 281 N TRP A 23 21.102 -0.655 4.588 1.00 0.00 N ATOM 282 CA TRP A 23 19.771 -0.576 3.996 1.00 0.00 C ATOM 283 C TRP A 23 19.302 -1.946 3.521 1.00 0.00 C ATOM 284 O TRP A 23 20.013 -2.942 3.664 1.00 0.00 O ATOM 285 CB TRP A 23 19.768 0.411 2.827 1.00 0.00 C ATOM 286 CG TRP A 23 19.845 1.843 3.259 1.00 0.00 C ATOM 287 CD1 TRP A 23 20.919 2.475 3.817 1.00 0.00 C ATOM 288 CD2 TRP A 23 18.804 2.823 3.170 1.00 0.00 C ATOM 289 NE1 TRP A 23 20.609 3.788 4.080 1.00 0.00 N ATOM 290 CE2 TRP A 23 19.317 4.025 3.692 1.00 0.00 C ATOM 291 CE3 TRP A 23 17.488 2.800 2.698 1.00 0.00 C ATOM 292 CZ2 TRP A 23 18.560 5.192 3.756 1.00 0.00 C ATOM 293 CZ3 TRP A 23 16.738 3.959 2.763 1.00 0.00 C ATOM 294 CH2 TRP A 23 17.275 5.141 3.288 1.00 0.00 C ATOM 0 H TRP A 23 21.865 -0.460 3.939 1.00 0.00 H new ATOM 0 HA TRP A 23 19.081 -0.223 4.763 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.611 0.191 2.173 1.00 0.00 H new ATOM 0 HB3 TRP A 23 18.862 0.264 2.239 1.00 0.00 H new ATOM 0 HD1 TRP A 23 21.873 2.011 4.022 1.00 0.00 H new ATOM 0 HE1 TRP A 23 21.239 4.474 4.496 1.00 0.00 H new ATOM 0 HE3 TRP A 23 17.066 1.894 2.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 18.972 6.105 4.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 15.720 3.953 2.403 1.00 0.00 H new ATOM 0 HH2 TRP A 23 16.663 6.030 3.324 1.00 0.00 H new ATOM 305 N GLY A 24 18.099 -1.988 2.956 1.00 0.00 N ATOM 306 CA GLY A 24 17.548 -3.238 2.467 1.00 0.00 C ATOM 307 C GLY A 24 16.182 -3.053 1.835 1.00 0.00 C ATOM 308 O GLY A 24 15.515 -2.046 2.072 1.00 0.00 O ATOM 0 H GLY A 24 17.495 -1.176 2.828 1.00 0.00 H new ATOM 0 HA2 GLY A 24 18.229 -3.672 1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 24 17.472 -3.947 3.291 1.00 0.00 H new ATOM 312 N CYS A 25 15.765 -4.025 1.031 1.00 0.00 N ATOM 313 CA CYS A 25 14.470 -3.961 0.364 1.00 0.00 C ATOM 314 C CYS A 25 13.400 -4.680 1.178 1.00 0.00 C ATOM 315 O CYS A 25 13.682 -5.674 1.848 1.00 0.00 O ATOM 316 CB CYS A 25 14.563 -4.577 -1.033 1.00 0.00 C ATOM 317 SG CYS A 25 13.107 -4.263 -2.080 1.00 0.00 S ATOM 0 H CYS A 25 16.305 -4.866 0.826 1.00 0.00 H new ATOM 0 HA CYS A 25 14.188 -2.912 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 25 15.449 -4.185 -1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 25 14.702 -5.654 -0.935 1.00 0.00 H new ATOM 322 N CYS A 26 12.173 -4.172 1.117 1.00 0.00 N ATOM 323 CA CYS A 26 11.064 -4.770 1.852 1.00 0.00 C ATOM 324 C CYS A 26 9.833 -4.928 0.961 1.00 0.00 C ATOM 325 O CYS A 26 9.064 -3.984 0.781 1.00 0.00 O ATOM 326 CB CYS A 26 10.714 -3.919 3.074 1.00 0.00 C ATOM 327 SG CYS A 26 10.905 -2.140 2.814 1.00 0.00 S ATOM 0 H CYS A 26 11.922 -3.350 0.568 1.00 0.00 H new ATOM 0 HA CYS A 26 11.379 -5.760 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.683 -4.124 3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.346 -4.223 3.908 1.00 0.00 H new ATOM 0 HG CYS A 26 11.184 -1.911 1.565 1.00 0.00 H new ATOM 333 N PRO A 27 9.626 -6.130 0.390 1.00 0.00 N ATOM 334 CA PRO A 27 8.480 -6.407 -0.480 1.00 0.00 C ATOM 335 C PRO A 27 7.168 -6.416 0.297 1.00 0.00 C ATOM 336 O PRO A 27 7.045 -7.115 1.304 1.00 0.00 O ATOM 337 CB PRO A 27 8.772 -7.805 -1.048 1.00 0.00 C ATOM 338 CG PRO A 27 10.199 -8.086 -0.706 1.00 0.00 C ATOM 339 CD PRO A 27 10.485 -7.311 0.546 1.00 0.00 C ATOM 0 HA PRO A 27 8.363 -5.645 -1.250 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.109 -8.552 -0.611 1.00 0.00 H new ATOM 0 HB3 PRO A 27 8.615 -7.831 -2.126 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.360 -9.153 -0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.862 -7.779 -1.515 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.235 -7.880 1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.538 -7.040 0.624 1.00 0.00 H new ATOM 347 N ILE A 28 6.198 -5.629 -0.176 1.00 0.00 N ATOM 348 CA ILE A 28 4.887 -5.525 0.467 1.00 0.00 C ATOM 349 C ILE A 28 5.007 -5.610 1.995 1.00 0.00 C ATOM 350 O ILE A 28 4.564 -6.577 2.619 1.00 0.00 O ATOM 351 CB ILE A 28 3.901 -6.600 -0.060 1.00 0.00 C ATOM 352 CG1 ILE A 28 2.519 -6.416 0.573 1.00 0.00 C ATOM 353 CG2 ILE A 28 4.426 -8.007 0.195 1.00 0.00 C ATOM 354 CD1 ILE A 28 1.403 -7.084 -0.203 1.00 0.00 C ATOM 0 H ILE A 28 6.299 -5.050 -1.010 1.00 0.00 H new ATOM 0 HA ILE A 28 4.483 -4.546 0.209 1.00 0.00 H new ATOM 0 HB ILE A 28 3.810 -6.471 -1.138 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.536 -6.817 1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.305 -5.350 0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.712 -8.737 -0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.382 -8.136 -0.312 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.561 -8.157 1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.454 -6.912 0.304 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.358 -6.666 -1.209 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.593 -8.156 -0.264 1.00 0.00 H new ATOM 529 N CYS A 41 11.086 -6.764 19.310 1.00 0.00 N ATOM 530 CA CYS A 41 10.964 -7.777 18.267 1.00 0.00 C ATOM 531 C CYS A 41 10.669 -7.138 16.912 1.00 0.00 C ATOM 532 O CYS A 41 9.922 -6.163 16.827 1.00 0.00 O ATOM 533 CB CYS A 41 9.862 -8.776 18.624 1.00 0.00 C ATOM 534 SG CYS A 41 8.525 -8.075 19.644 1.00 0.00 S ATOM 0 HA CYS A 41 11.916 -8.304 18.197 1.00 0.00 H new ATOM 0 HB2 CYS A 41 9.433 -9.172 17.703 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.307 -9.617 19.155 1.00 0.00 H new ATOM 539 N PRO A 42 11.252 -7.684 15.828 1.00 0.00 N ATOM 540 CA PRO A 42 11.047 -7.165 14.477 1.00 0.00 C ATOM 541 C PRO A 42 9.747 -7.668 13.856 1.00 0.00 C ATOM 542 O PRO A 42 8.800 -8.008 14.565 1.00 0.00 O ATOM 543 CB PRO A 42 12.254 -7.712 13.720 1.00 0.00 C ATOM 544 CG PRO A 42 12.563 -9.007 14.391 1.00 0.00 C ATOM 545 CD PRO A 42 12.159 -8.851 15.836 1.00 0.00 C ATOM 0 HA PRO A 42 10.964 -6.078 14.455 1.00 0.00 H new ATOM 0 HB2 PRO A 42 12.027 -7.857 12.664 1.00 0.00 H new ATOM 0 HB3 PRO A 42 13.100 -7.026 13.773 1.00 0.00 H new ATOM 0 HG2 PRO A 42 12.017 -9.826 13.922 1.00 0.00 H new ATOM 0 HG3 PRO A 42 13.624 -9.243 14.309 1.00 0.00 H new ATOM 0 HD2 PRO A 42 11.658 -9.744 16.209 1.00 0.00 H new ATOM 0 HD3 PRO A 42 13.024 -8.680 16.476 1.00 0.00 H new ATOM 553 N GLN A 43 9.710 -7.713 12.527 1.00 0.00 N ATOM 554 CA GLN A 43 8.526 -8.174 11.811 1.00 0.00 C ATOM 555 C GLN A 43 8.336 -9.678 11.980 1.00 0.00 C ATOM 556 O GLN A 43 9.306 -10.434 12.033 1.00 0.00 O ATOM 557 CB GLN A 43 8.637 -7.829 10.324 1.00 0.00 C ATOM 558 CG GLN A 43 8.253 -6.394 10.001 1.00 0.00 C ATOM 559 CD GLN A 43 7.345 -6.292 8.790 1.00 0.00 C ATOM 560 OE1 GLN A 43 6.790 -7.290 8.330 1.00 0.00 O ATOM 561 NE2 GLN A 43 7.190 -5.081 8.268 1.00 0.00 N ATOM 0 H GLN A 43 10.486 -7.436 11.925 1.00 0.00 H new ATOM 0 HA GLN A 43 7.659 -7.667 12.233 1.00 0.00 H new ATOM 0 HB2 GLN A 43 9.661 -8.005 9.994 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.998 -8.504 9.754 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.753 -5.952 10.863 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.157 -5.811 9.823 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.670 -4.282 8.682 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.591 -4.950 7.453 1.00 0.00 H new ATOM 570 N GLY A 44 7.079 -10.105 12.061 1.00 0.00 N ATOM 571 CA GLY A 44 6.782 -11.516 12.221 1.00 0.00 C ATOM 572 C GLY A 44 6.335 -11.861 13.628 1.00 0.00 C ATOM 573 O GLY A 44 5.358 -12.587 13.814 1.00 0.00 O ATOM 0 H GLY A 44 6.261 -9.498 12.019 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.002 -11.802 11.515 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.667 -12.101 11.971 1.00 0.00 H new ATOM 577 N TYR A 45 7.050 -11.341 14.620 1.00 0.00 N ATOM 578 CA TYR A 45 6.721 -11.600 16.018 1.00 0.00 C ATOM 579 C TYR A 45 5.813 -10.508 16.575 1.00 0.00 C ATOM 580 O TYR A 45 5.746 -9.405 16.032 1.00 0.00 O ATOM 581 CB TYR A 45 7.998 -11.700 16.855 1.00 0.00 C ATOM 582 CG TYR A 45 8.912 -12.829 16.433 1.00 0.00 C ATOM 583 CD1 TYR A 45 8.484 -14.151 16.483 1.00 0.00 C ATOM 584 CD2 TYR A 45 10.201 -12.574 15.984 1.00 0.00 C ATOM 585 CE1 TYR A 45 9.315 -15.185 16.097 1.00 0.00 C ATOM 586 CE2 TYR A 45 11.038 -13.604 15.596 1.00 0.00 C ATOM 587 CZ TYR A 45 10.590 -14.906 15.655 1.00 0.00 C ATOM 588 OH TYR A 45 11.421 -15.934 15.270 1.00 0.00 O ATOM 0 H TYR A 45 7.861 -10.738 14.482 1.00 0.00 H new ATOM 0 HA TYR A 45 6.188 -12.549 16.071 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.542 -10.758 16.786 1.00 0.00 H new ATOM 0 HB3 TYR A 45 7.727 -11.835 17.902 1.00 0.00 H new ATOM 0 HD1 TYR A 45 7.485 -14.373 16.829 1.00 0.00 H new ATOM 0 HD2 TYR A 45 10.555 -11.555 15.937 1.00 0.00 H new ATOM 0 HE1 TYR A 45 8.967 -16.206 16.141 1.00 0.00 H new ATOM 0 HE2 TYR A 45 12.038 -13.389 15.248 1.00 0.00 H new ATOM 0 HH TYR A 45 12.284 -15.568 14.984 1.00 0.00 H new ATOM 598 N THR A 46 5.112 -10.827 17.660 1.00 0.00 N ATOM 599 CA THR A 46 4.202 -9.878 18.290 1.00 0.00 C ATOM 600 C THR A 46 4.335 -9.907 19.807 1.00 0.00 C ATOM 601 O THR A 46 4.702 -10.927 20.385 1.00 0.00 O ATOM 602 CB THR A 46 2.741 -10.180 17.922 1.00 0.00 C ATOM 603 OG1 THR A 46 2.689 -10.958 16.720 1.00 0.00 O ATOM 604 CG2 THR A 46 1.949 -8.894 17.736 1.00 0.00 C ATOM 0 H THR A 46 5.158 -11.736 18.120 1.00 0.00 H new ATOM 0 HA THR A 46 4.475 -8.890 17.920 1.00 0.00 H new ATOM 0 HB THR A 46 2.294 -10.745 18.740 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.860 -10.758 16.237 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.918 -9.136 17.476 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.965 -8.320 18.662 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.396 -8.304 16.936 1.00 0.00 H new ATOM 612 N CYS A 47 4.027 -8.784 20.448 1.00 0.00 N ATOM 613 CA CYS A 47 4.111 -8.687 21.902 1.00 0.00 C ATOM 614 C CYS A 47 2.835 -9.207 22.557 1.00 0.00 C ATOM 615 O CYS A 47 1.883 -8.455 22.771 1.00 0.00 O ATOM 616 CB CYS A 47 4.361 -7.238 22.323 1.00 0.00 C ATOM 617 SG CYS A 47 5.390 -6.290 21.155 1.00 0.00 S ATOM 0 H CYS A 47 3.717 -7.929 19.985 1.00 0.00 H new ATOM 0 HA CYS A 47 4.946 -9.304 22.235 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.402 -6.734 22.437 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.842 -7.233 23.301 1.00 0.00 H new ATOM 0 HG CYS A 47 6.371 -7.034 20.738 1.00 0.00 H new ATOM 622 N VAL A 48 2.822 -10.499 22.874 1.00 0.00 N ATOM 623 CA VAL A 48 1.665 -11.122 23.508 1.00 0.00 C ATOM 624 C VAL A 48 2.071 -11.873 24.772 1.00 0.00 C ATOM 625 O VAL A 48 3.144 -12.474 24.828 1.00 0.00 O ATOM 626 CB VAL A 48 0.948 -12.101 22.556 1.00 0.00 C ATOM 627 CG1 VAL A 48 -0.368 -11.509 22.076 1.00 0.00 C ATOM 628 CG2 VAL A 48 1.839 -12.463 21.376 1.00 0.00 C ATOM 0 H VAL A 48 3.601 -11.135 22.702 1.00 0.00 H new ATOM 0 HA VAL A 48 0.980 -10.315 23.765 1.00 0.00 H new ATOM 0 HB VAL A 48 0.733 -13.016 23.107 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.861 -12.213 21.405 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.013 -11.312 22.933 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.175 -10.577 21.545 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.310 -13.154 20.720 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.094 -11.560 20.822 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.752 -12.935 21.740 1.00 0.00 H new ATOM 638 N ALA A 49 1.204 -11.833 25.781 1.00 0.00 N ATOM 639 CA ALA A 49 1.465 -12.507 27.050 1.00 0.00 C ATOM 640 C ALA A 49 2.744 -11.987 27.698 1.00 0.00 C ATOM 641 O ALA A 49 3.846 -12.409 27.344 1.00 0.00 O ATOM 642 CB ALA A 49 1.545 -14.014 26.845 1.00 0.00 C ATOM 0 H ALA A 49 0.312 -11.339 25.744 1.00 0.00 H new ATOM 0 HA ALA A 49 0.636 -12.289 27.723 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.740 -14.501 27.800 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.601 -14.377 26.439 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.352 -14.244 26.149 1.00 0.00 H new ATOM 648 N GLU A 50 2.586 -11.069 28.649 1.00 0.00 N ATOM 649 CA GLU A 50 3.725 -10.484 29.351 1.00 0.00 C ATOM 650 C GLU A 50 4.675 -9.798 28.373 1.00 0.00 C ATOM 651 O GLU A 50 4.304 -9.507 27.236 1.00 0.00 O ATOM 652 CB GLU A 50 4.473 -11.562 30.141 1.00 0.00 C ATOM 653 CG GLU A 50 4.921 -11.105 31.520 1.00 0.00 C ATOM 654 CD GLU A 50 3.782 -11.066 32.518 1.00 0.00 C ATOM 655 OE1 GLU A 50 3.093 -12.096 32.674 1.00 0.00 O ATOM 656 OE2 GLU A 50 3.579 -10.005 33.146 1.00 0.00 O ATOM 0 H GLU A 50 1.679 -10.714 28.951 1.00 0.00 H new ATOM 0 HA GLU A 50 3.346 -9.734 30.045 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.829 -12.435 30.248 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.346 -11.878 29.571 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.698 -11.776 31.887 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.366 -10.113 31.443 1.00 0.00 H new ATOM 663 N GLY A 51 5.899 -9.541 28.823 1.00 0.00 N ATOM 664 CA GLY A 51 6.879 -8.889 27.974 1.00 0.00 C ATOM 665 C GLY A 51 7.644 -9.874 27.110 1.00 0.00 C ATOM 666 O GLY A 51 8.814 -10.154 27.365 1.00 0.00 O ATOM 0 H GLY A 51 6.230 -9.772 29.760 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.376 -8.164 27.335 1.00 0.00 H new ATOM 0 HA3 GLY A 51 7.581 -8.333 28.595 1.00 0.00 H new ATOM 670 N GLN A 52 6.979 -10.401 26.086 1.00 0.00 N ATOM 671 CA GLN A 52 7.602 -11.361 25.181 1.00 0.00 C ATOM 672 C GLN A 52 7.158 -11.119 23.741 1.00 0.00 C ATOM 673 O GLN A 52 6.344 -10.234 23.474 1.00 0.00 O ATOM 674 CB GLN A 52 7.252 -12.788 25.604 1.00 0.00 C ATOM 675 CG GLN A 52 8.443 -13.576 26.125 1.00 0.00 C ATOM 676 CD GLN A 52 9.289 -14.160 25.010 1.00 0.00 C ATOM 677 OE1 GLN A 52 10.249 -13.540 24.555 1.00 0.00 O ATOM 678 NE2 GLN A 52 8.934 -15.358 24.562 1.00 0.00 N ATOM 0 H GLN A 52 6.009 -10.179 25.862 1.00 0.00 H new ATOM 0 HA GLN A 52 8.683 -11.228 25.234 1.00 0.00 H new ATOM 0 HB2 GLN A 52 6.485 -12.751 26.377 1.00 0.00 H new ATOM 0 HB3 GLN A 52 6.822 -13.316 24.753 1.00 0.00 H new ATOM 0 HG2 GLN A 52 9.062 -12.926 26.743 1.00 0.00 H new ATOM 0 HG3 GLN A 52 8.088 -14.382 26.767 1.00 0.00 H new ATOM 0 HE21 GLN A 52 8.130 -15.837 24.968 1.00 0.00 H new ATOM 0 HE22 GLN A 52 9.465 -15.800 23.811 1.00 0.00 H new ATOM 687 N CYS A 53 7.699 -11.908 22.817 1.00 0.00 N ATOM 688 CA CYS A 53 7.359 -11.776 21.403 1.00 0.00 C ATOM 689 C CYS A 53 7.255 -13.143 20.734 1.00 0.00 C ATOM 690 O CYS A 53 8.221 -13.905 20.700 1.00 0.00 O ATOM 691 CB CYS A 53 8.405 -10.923 20.684 1.00 0.00 C ATOM 692 SG CYS A 53 8.543 -9.221 21.319 1.00 0.00 S ATOM 0 H CYS A 53 8.374 -12.645 23.021 1.00 0.00 H new ATOM 0 HA CYS A 53 6.388 -11.285 21.335 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.376 -11.411 20.769 1.00 0.00 H new ATOM 0 HB3 CYS A 53 8.159 -10.884 19.623 1.00 0.00 H new ATOM 697 N GLN A 54 6.075 -13.443 20.202 1.00 0.00 N ATOM 698 CA GLN A 54 5.835 -14.715 19.529 1.00 0.00 C ATOM 699 C GLN A 54 4.886 -14.530 18.348 1.00 0.00 C ATOM 700 O GLN A 54 4.254 -13.482 18.208 1.00 0.00 O ATOM 701 CB GLN A 54 5.251 -15.731 20.511 1.00 0.00 C ATOM 702 CG GLN A 54 6.277 -16.706 21.064 1.00 0.00 C ATOM 703 CD GLN A 54 5.939 -17.179 22.465 1.00 0.00 C ATOM 704 OE1 GLN A 54 4.970 -16.720 23.072 1.00 0.00 O ATOM 705 NE2 GLN A 54 6.737 -18.103 22.987 1.00 0.00 N ATOM 0 H GLN A 54 5.267 -12.821 20.224 1.00 0.00 H new ATOM 0 HA GLN A 54 6.788 -15.088 19.154 1.00 0.00 H new ATOM 0 HB2 GLN A 54 4.787 -15.196 21.340 1.00 0.00 H new ATOM 0 HB3 GLN A 54 4.461 -16.293 20.012 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.347 -17.568 20.401 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.257 -16.230 21.072 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.529 -18.456 22.449 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.558 -18.460 23.926 1.00 0.00 H new ATOM 714 N LYS A 55 4.786 -15.553 17.505 1.00 0.00 N ATOM 715 CA LYS A 55 3.910 -15.500 16.339 1.00 0.00 C ATOM 716 C LYS A 55 2.479 -15.866 16.722 1.00 0.00 C ATOM 717 O LYS A 55 2.240 -16.893 17.357 1.00 0.00 O ATOM 718 CB LYS A 55 4.417 -16.444 15.248 1.00 0.00 C ATOM 719 CG LYS A 55 4.827 -15.731 13.969 1.00 0.00 C ATOM 720 CD LYS A 55 3.671 -15.644 12.985 1.00 0.00 C ATOM 721 CE LYS A 55 4.155 -15.723 11.546 1.00 0.00 C ATOM 722 NZ LYS A 55 3.688 -16.966 10.872 1.00 0.00 N ATOM 0 H LYS A 55 5.300 -16.428 17.607 1.00 0.00 H new ATOM 0 HA LYS A 55 3.917 -14.480 15.955 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.270 -17.004 15.631 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.637 -17.170 15.016 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.180 -14.728 14.207 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.660 -16.260 13.507 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.967 -16.453 13.178 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.132 -14.709 13.138 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.797 -14.854 10.994 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.244 -15.686 11.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.039 -16.983 9.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.051 -17.796 11.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.648 -16.989 10.868 1.00 0.00 H new ATOM 736 N LEU A 56 1.532 -15.017 16.334 1.00 0.00 N ATOM 737 CA LEU A 56 0.125 -15.250 16.640 1.00 0.00 C ATOM 738 C LEU A 56 -0.555 -16.036 15.523 1.00 0.00 C ATOM 739 O LEU A 56 -0.352 -15.754 14.342 1.00 0.00 O ATOM 740 CB LEU A 56 -0.599 -13.920 16.855 1.00 0.00 C ATOM 741 CG LEU A 56 -0.559 -13.386 18.287 1.00 0.00 C ATOM 742 CD1 LEU A 56 -0.550 -11.865 18.291 1.00 0.00 C ATOM 743 CD2 LEU A 56 -1.741 -13.917 19.084 1.00 0.00 C ATOM 0 H LEU A 56 1.713 -14.162 15.808 1.00 0.00 H new ATOM 0 HA LEU A 56 0.073 -15.838 17.556 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.160 -13.174 16.193 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.641 -14.038 16.556 1.00 0.00 H new ATOM 0 HG LEU A 56 0.360 -13.734 18.760 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.521 -11.504 19.319 1.00 0.00 H new ATOM 0 HD12 LEU A 56 0.328 -11.505 17.755 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.451 -11.495 17.801 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -1.698 -13.528 20.101 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.671 -13.598 18.612 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.702 -15.006 19.110 1.00 0.00 H new