USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=14 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= -0.0542 X(o=-0.054,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.014 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 USER MOD Single : A 15 CYS SG : rot 29:sc= 0.316 USER MOD Single : A 16 CYS SG : rot 20:sc= 0.03 USER MOD Single : A 17 GLN : amide:sc= 0.158 X(o=0.16,f=-0.015) USER MOD Single : A 19 THR OG1 : rot -51:sc= 1.04 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= 0.193 USER MOD Single : A 52 GLN : amide:sc=-0.00433 X(o=-0.0043,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= -0.0334 (180deg=-0.284) USER MOD ----------------------------------------------------------------- ATOM 41 N ASP A 4 21.538 3.247 -1.688 1.00 0.00 N ATOM 42 CA ASP A 4 22.905 2.772 -1.885 1.00 0.00 C ATOM 43 C ASP A 4 23.003 1.881 -3.120 1.00 0.00 C ATOM 44 O ASP A 4 22.057 1.779 -3.901 1.00 0.00 O ATOM 45 CB ASP A 4 23.388 2.009 -0.649 1.00 0.00 C ATOM 46 CG ASP A 4 24.735 2.500 -0.155 1.00 0.00 C ATOM 47 OD1 ASP A 4 25.113 3.642 -0.495 1.00 0.00 O ATOM 48 OD2 ASP A 4 25.412 1.744 0.573 1.00 0.00 O ATOM 0 HA ASP A 4 23.544 3.642 -2.038 1.00 0.00 H new ATOM 0 HB2 ASP A 4 22.652 2.112 0.149 1.00 0.00 H new ATOM 0 HB3 ASP A 4 23.456 0.947 -0.885 1.00 0.00 H new ATOM 53 N ASN A 5 24.155 1.240 -3.292 1.00 0.00 N ATOM 54 CA ASN A 5 24.378 0.359 -4.433 1.00 0.00 C ATOM 55 C ASN A 5 24.679 -1.064 -3.973 1.00 0.00 C ATOM 56 O ASN A 5 25.040 -1.924 -4.778 1.00 0.00 O ATOM 57 CB ASN A 5 25.530 0.883 -5.294 1.00 0.00 C ATOM 58 CG ASN A 5 26.011 2.252 -4.852 1.00 0.00 C ATOM 59 OD1 ASN A 5 27.097 2.389 -4.290 1.00 0.00 O ATOM 60 ND2 ASN A 5 25.201 3.274 -5.105 1.00 0.00 N ATOM 0 H ASN A 5 24.949 1.314 -2.656 1.00 0.00 H new ATOM 0 HA ASN A 5 23.466 0.344 -5.030 1.00 0.00 H new ATOM 0 HB2 ASN A 5 26.361 0.179 -5.251 1.00 0.00 H new ATOM 0 HB3 ASN A 5 25.208 0.933 -6.334 1.00 0.00 H new ATOM 0 HD21 ASN A 5 25.471 4.219 -4.831 1.00 0.00 H new ATOM 0 HD22 ASN A 5 24.309 3.114 -5.574 1.00 0.00 H new ATOM 67 N VAL A 6 24.527 -1.306 -2.675 1.00 0.00 N ATOM 68 CA VAL A 6 24.783 -2.624 -2.107 1.00 0.00 C ATOM 69 C VAL A 6 23.584 -3.547 -2.296 1.00 0.00 C ATOM 70 O VAL A 6 23.718 -4.656 -2.814 1.00 0.00 O ATOM 71 CB VAL A 6 25.117 -2.534 -0.606 1.00 0.00 C ATOM 72 CG1 VAL A 6 25.540 -3.892 -0.068 1.00 0.00 C ATOM 73 CG2 VAL A 6 26.201 -1.495 -0.361 1.00 0.00 C ATOM 0 H VAL A 6 24.228 -0.606 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 6 25.641 -3.036 -2.638 1.00 0.00 H new ATOM 0 HB VAL A 6 24.219 -2.222 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 6 25.772 -3.807 0.994 1.00 0.00 H new ATOM 0 HG12 VAL A 6 24.729 -4.607 -0.206 1.00 0.00 H new ATOM 0 HG13 VAL A 6 26.423 -4.237 -0.605 1.00 0.00 H new ATOM 0 HG21 VAL A 6 26.423 -1.446 0.705 1.00 0.00 H new ATOM 0 HG22 VAL A 6 27.102 -1.774 -0.907 1.00 0.00 H new ATOM 0 HG23 VAL A 6 25.855 -0.520 -0.705 1.00 0.00 H new ATOM 83 N SER A 7 22.412 -3.083 -1.873 1.00 0.00 N ATOM 84 CA SER A 7 21.189 -3.869 -1.995 1.00 0.00 C ATOM 85 C SER A 7 20.021 -2.995 -2.443 1.00 0.00 C ATOM 86 O SER A 7 19.520 -2.171 -1.678 1.00 0.00 O ATOM 87 CB SER A 7 20.856 -4.543 -0.663 1.00 0.00 C ATOM 88 OG SER A 7 20.236 -5.801 -0.868 1.00 0.00 O ATOM 0 H SER A 7 22.283 -2.167 -1.443 1.00 0.00 H new ATOM 0 HA SER A 7 21.355 -4.636 -2.751 1.00 0.00 H new ATOM 0 HB2 SER A 7 21.768 -4.674 -0.080 1.00 0.00 H new ATOM 0 HB3 SER A 7 20.196 -3.899 -0.081 1.00 0.00 H new ATOM 0 HG SER A 7 20.035 -6.212 -0.001 1.00 0.00 H new ATOM 94 N SER A 8 19.593 -3.183 -3.687 1.00 0.00 N ATOM 95 CA SER A 8 18.484 -2.413 -4.240 1.00 0.00 C ATOM 96 C SER A 8 17.169 -3.172 -4.091 1.00 0.00 C ATOM 97 O SER A 8 17.124 -4.239 -3.479 1.00 0.00 O ATOM 98 CB SER A 8 18.741 -2.097 -5.714 1.00 0.00 C ATOM 99 OG SER A 8 20.010 -2.576 -6.126 1.00 0.00 O ATOM 0 H SER A 8 19.997 -3.862 -4.332 1.00 0.00 H new ATOM 0 HA SER A 8 18.408 -1.479 -3.684 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.962 -2.550 -6.327 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.686 -1.020 -5.873 1.00 0.00 H new ATOM 0 HG SER A 8 20.149 -2.363 -7.072 1.00 0.00 H new ATOM 105 N CYS A 9 16.101 -2.613 -4.653 1.00 0.00 N ATOM 106 CA CYS A 9 14.785 -3.238 -4.581 1.00 0.00 C ATOM 107 C CYS A 9 14.188 -3.418 -5.976 1.00 0.00 C ATOM 108 O CYS A 9 13.658 -2.471 -6.558 1.00 0.00 O ATOM 109 CB CYS A 9 13.845 -2.396 -3.717 1.00 0.00 C ATOM 110 SG CYS A 9 13.728 -2.955 -1.987 1.00 0.00 S ATOM 0 H CYS A 9 16.121 -1.730 -5.163 1.00 0.00 H new ATOM 0 HA CYS A 9 14.903 -4.222 -4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.185 -1.361 -3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 9 12.850 -2.411 -4.161 1.00 0.00 H new ATOM 115 N PRO A 10 14.269 -4.640 -6.535 1.00 0.00 N ATOM 116 CA PRO A 10 13.743 -4.944 -7.862 1.00 0.00 C ATOM 117 C PRO A 10 12.254 -5.270 -7.828 1.00 0.00 C ATOM 118 O PRO A 10 11.686 -5.506 -6.761 1.00 0.00 O ATOM 119 CB PRO A 10 14.548 -6.180 -8.298 1.00 0.00 C ATOM 120 CG PRO A 10 15.424 -6.548 -7.135 1.00 0.00 C ATOM 121 CD PRO A 10 14.884 -5.823 -5.934 1.00 0.00 C ATOM 0 HA PRO A 10 13.840 -4.097 -8.541 1.00 0.00 H new ATOM 0 HB2 PRO A 10 13.884 -7.004 -8.560 1.00 0.00 H new ATOM 0 HB3 PRO A 10 15.147 -5.961 -9.182 1.00 0.00 H new ATOM 0 HG2 PRO A 10 15.416 -7.626 -6.971 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.459 -6.262 -7.325 1.00 0.00 H new ATOM 0 HD2 PRO A 10 14.158 -6.425 -5.388 1.00 0.00 H new ATOM 0 HD3 PRO A 10 15.673 -5.558 -5.230 1.00 0.00 H new ATOM 129 N SER A 11 11.629 -5.282 -9.003 1.00 0.00 N ATOM 130 CA SER A 11 10.203 -5.578 -9.114 1.00 0.00 C ATOM 131 C SER A 11 9.377 -4.608 -8.273 1.00 0.00 C ATOM 132 O SER A 11 9.886 -3.591 -7.802 1.00 0.00 O ATOM 133 CB SER A 11 9.922 -7.019 -8.679 1.00 0.00 C ATOM 134 OG SER A 11 10.034 -7.914 -9.773 1.00 0.00 O ATOM 0 H SER A 11 12.089 -5.090 -9.893 1.00 0.00 H new ATOM 0 HA SER A 11 9.914 -5.460 -10.158 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.622 -7.309 -7.895 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.921 -7.085 -8.253 1.00 0.00 H new ATOM 0 HG SER A 11 9.852 -8.827 -9.468 1.00 0.00 H new ATOM 140 N SER A 12 8.099 -4.930 -8.090 1.00 0.00 N ATOM 141 CA SER A 12 7.204 -4.087 -7.305 1.00 0.00 C ATOM 142 C SER A 12 7.499 -4.223 -5.815 1.00 0.00 C ATOM 143 O SER A 12 6.829 -4.974 -5.105 1.00 0.00 O ATOM 144 CB SER A 12 5.746 -4.456 -7.585 1.00 0.00 C ATOM 145 OG SER A 12 4.887 -3.353 -7.352 1.00 0.00 O ATOM 0 H SER A 12 7.661 -5.767 -8.474 1.00 0.00 H new ATOM 0 HA SER A 12 7.371 -3.050 -7.597 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.644 -4.789 -8.618 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.451 -5.291 -6.950 1.00 0.00 H new ATOM 0 HG SER A 12 3.961 -3.614 -7.539 1.00 0.00 H new ATOM 151 N ASP A 13 8.506 -3.492 -5.348 1.00 0.00 N ATOM 152 CA ASP A 13 8.891 -3.531 -3.943 1.00 0.00 C ATOM 153 C ASP A 13 9.288 -2.145 -3.446 1.00 0.00 C ATOM 154 O ASP A 13 9.314 -1.184 -4.215 1.00 0.00 O ATOM 155 CB ASP A 13 10.048 -4.510 -3.737 1.00 0.00 C ATOM 156 CG ASP A 13 9.569 -5.926 -3.481 1.00 0.00 C ATOM 157 OD1 ASP A 13 9.295 -6.647 -4.464 1.00 0.00 O ATOM 158 OD2 ASP A 13 9.467 -6.313 -2.298 1.00 0.00 O ATOM 0 H ASP A 13 9.070 -2.866 -5.923 1.00 0.00 H new ATOM 0 HA ASP A 13 8.030 -3.869 -3.367 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.690 -4.500 -4.618 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.656 -4.177 -2.896 1.00 0.00 H new ATOM 163 N THR A 14 9.595 -2.052 -2.157 1.00 0.00 N ATOM 164 CA THR A 14 9.992 -0.785 -1.554 1.00 0.00 C ATOM 165 C THR A 14 11.285 -0.938 -0.759 1.00 0.00 C ATOM 166 O THR A 14 11.507 -1.959 -0.109 1.00 0.00 O ATOM 167 CB THR A 14 8.891 -0.232 -0.626 1.00 0.00 C ATOM 168 OG1 THR A 14 9.458 0.678 0.323 1.00 0.00 O ATOM 169 CG2 THR A 14 8.181 -1.360 0.109 1.00 0.00 C ATOM 0 H THR A 14 9.577 -2.840 -1.509 1.00 0.00 H new ATOM 0 HA THR A 14 10.152 -0.081 -2.371 1.00 0.00 H new ATOM 0 HB THR A 14 8.162 0.294 -1.243 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.751 1.025 0.906 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.410 -0.943 0.757 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.722 -2.034 -0.615 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.902 -1.912 0.712 1.00 0.00 H new ATOM 177 N CYS A 15 12.135 0.083 -0.818 1.00 0.00 N ATOM 178 CA CYS A 15 13.408 0.061 -0.105 1.00 0.00 C ATOM 179 C CYS A 15 13.235 0.521 1.339 1.00 0.00 C ATOM 180 O CYS A 15 12.762 1.628 1.596 1.00 0.00 O ATOM 181 CB CYS A 15 14.430 0.952 -0.816 1.00 0.00 C ATOM 182 SG CYS A 15 15.845 0.048 -1.524 1.00 0.00 S ATOM 0 H CYS A 15 11.965 0.935 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 15 13.772 -0.966 -0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.926 1.498 -1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.804 1.693 -0.109 1.00 0.00 H new ATOM 0 HG CYS A 15 15.475 -1.158 -1.840 1.00 0.00 H new ATOM 187 N CYS A 16 13.623 -0.338 2.277 1.00 0.00 N ATOM 188 CA CYS A 16 13.515 -0.023 3.697 1.00 0.00 C ATOM 189 C CYS A 16 14.896 0.165 4.317 1.00 0.00 C ATOM 190 O CYS A 16 15.870 -0.449 3.883 1.00 0.00 O ATOM 191 CB CYS A 16 12.760 -1.133 4.432 1.00 0.00 C ATOM 192 SG CYS A 16 13.642 -2.711 4.489 1.00 0.00 S ATOM 0 H CYS A 16 14.015 -1.258 2.079 1.00 0.00 H new ATOM 0 HA CYS A 16 12.961 0.910 3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.556 -0.806 5.451 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.796 -1.285 3.947 1.00 0.00 H new ATOM 0 HG CYS A 16 14.908 -2.509 4.273 1.00 0.00 H new ATOM 198 N GLN A 17 14.973 1.019 5.333 1.00 0.00 N ATOM 199 CA GLN A 17 16.237 1.286 6.010 1.00 0.00 C ATOM 200 C GLN A 17 16.418 0.365 7.212 1.00 0.00 C ATOM 201 O GLN A 17 15.455 -0.220 7.709 1.00 0.00 O ATOM 202 CB GLN A 17 16.303 2.747 6.459 1.00 0.00 C ATOM 203 CG GLN A 17 17.721 3.270 6.619 1.00 0.00 C ATOM 204 CD GLN A 17 17.800 4.466 7.547 1.00 0.00 C ATOM 205 OE1 GLN A 17 17.519 4.360 8.741 1.00 0.00 O ATOM 206 NE2 GLN A 17 18.186 5.614 7.002 1.00 0.00 N ATOM 0 H GLN A 17 14.177 1.537 5.705 1.00 0.00 H new ATOM 0 HA GLN A 17 17.044 1.094 5.303 1.00 0.00 H new ATOM 0 HB2 GLN A 17 15.776 3.366 5.733 1.00 0.00 H new ATOM 0 HB3 GLN A 17 15.777 2.851 7.408 1.00 0.00 H new ATOM 0 HG2 GLN A 17 18.357 2.473 7.005 1.00 0.00 H new ATOM 0 HG3 GLN A 17 18.115 3.547 5.641 1.00 0.00 H new ATOM 0 HE21 GLN A 17 18.409 5.657 6.008 1.00 0.00 H new ATOM 0 HE22 GLN A 17 18.259 6.453 7.578 1.00 0.00 H new ATOM 215 N LEU A 18 17.657 0.242 7.675 1.00 0.00 N ATOM 216 CA LEU A 18 17.967 -0.606 8.820 1.00 0.00 C ATOM 217 C LEU A 18 18.682 0.191 9.906 1.00 0.00 C ATOM 218 O LEU A 18 18.715 1.421 9.866 1.00 0.00 O ATOM 219 CB LEU A 18 18.832 -1.790 8.384 1.00 0.00 C ATOM 220 CG LEU A 18 18.078 -3.106 8.188 1.00 0.00 C ATOM 221 CD1 LEU A 18 18.749 -3.951 7.117 1.00 0.00 C ATOM 222 CD2 LEU A 18 17.994 -3.871 9.501 1.00 0.00 C ATOM 0 H LEU A 18 18.464 0.720 7.274 1.00 0.00 H new ATOM 0 HA LEU A 18 17.029 -0.983 9.229 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.330 -1.532 7.449 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.613 -1.944 9.129 1.00 0.00 H new ATOM 0 HG LEU A 18 17.065 -2.878 7.858 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.199 -4.883 6.991 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.757 -3.404 6.174 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.773 -4.172 7.417 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.454 -4.805 9.344 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.000 -4.089 9.860 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.468 -3.268 10.241 1.00 0.00 H new ATOM 234 N THR A 19 19.252 -0.516 10.877 1.00 0.00 N ATOM 235 CA THR A 19 19.965 0.127 11.974 1.00 0.00 C ATOM 236 C THR A 19 21.448 -0.235 11.952 1.00 0.00 C ATOM 237 O THR A 19 22.101 -0.298 12.995 1.00 0.00 O ATOM 238 CB THR A 19 19.362 -0.262 13.338 1.00 0.00 C ATOM 239 OG1 THR A 19 20.062 0.405 14.396 1.00 0.00 O ATOM 240 CG2 THR A 19 19.424 -1.767 13.552 1.00 0.00 C ATOM 0 H THR A 19 19.234 -1.535 10.926 1.00 0.00 H new ATOM 0 HA THR A 19 19.860 1.203 11.837 1.00 0.00 H new ATOM 0 HB THR A 19 18.317 0.046 13.345 1.00 0.00 H new ATOM 0 HG1 THR A 19 21.025 0.254 14.297 1.00 0.00 H new ATOM 0 HG21 THR A 19 18.992 -2.015 14.522 1.00 0.00 H new ATOM 0 HG22 THR A 19 18.862 -2.270 12.765 1.00 0.00 H new ATOM 0 HG23 THR A 19 20.463 -2.096 13.523 1.00 0.00 H new ATOM 248 N SER A 20 21.977 -0.471 10.755 1.00 0.00 N ATOM 249 CA SER A 20 23.383 -0.825 10.596 1.00 0.00 C ATOM 250 C SER A 20 24.004 -0.080 9.419 1.00 0.00 C ATOM 251 O SER A 20 25.056 -0.469 8.910 1.00 0.00 O ATOM 252 CB SER A 20 23.530 -2.334 10.395 1.00 0.00 C ATOM 253 OG SER A 20 23.092 -3.046 11.540 1.00 0.00 O ATOM 0 H SER A 20 21.453 -0.423 9.881 1.00 0.00 H new ATOM 0 HA SER A 20 23.910 -0.533 11.504 1.00 0.00 H new ATOM 0 HB2 SER A 20 22.952 -2.646 9.525 1.00 0.00 H new ATOM 0 HB3 SER A 20 24.572 -2.577 10.189 1.00 0.00 H new ATOM 0 HG SER A 20 23.195 -4.008 11.386 1.00 0.00 H new ATOM 259 N GLY A 21 23.348 0.995 8.991 1.00 0.00 N ATOM 260 CA GLY A 21 23.851 1.779 7.878 1.00 0.00 C ATOM 261 C GLY A 21 23.678 1.077 6.546 1.00 0.00 C ATOM 262 O GLY A 21 24.290 1.462 5.549 1.00 0.00 O ATOM 0 H GLY A 21 22.476 1.337 9.396 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.332 2.737 7.850 1.00 0.00 H new ATOM 0 HA3 GLY A 21 24.908 1.993 8.037 1.00 0.00 H new ATOM 266 N GLU A 22 22.841 0.045 6.528 1.00 0.00 N ATOM 267 CA GLU A 22 22.587 -0.714 5.309 1.00 0.00 C ATOM 268 C GLU A 22 21.107 -0.673 4.943 1.00 0.00 C ATOM 269 O GLU A 22 20.243 -0.611 5.818 1.00 0.00 O ATOM 270 CB GLU A 22 23.043 -2.164 5.480 1.00 0.00 C ATOM 271 CG GLU A 22 23.008 -2.970 4.192 1.00 0.00 C ATOM 272 CD GLU A 22 24.115 -4.003 4.121 1.00 0.00 C ATOM 273 OE1 GLU A 22 23.968 -5.075 4.744 1.00 0.00 O ATOM 274 OE2 GLU A 22 25.130 -3.739 3.442 1.00 0.00 O ATOM 0 H GLU A 22 22.327 -0.285 7.345 1.00 0.00 H new ATOM 0 HA GLU A 22 23.156 -0.256 4.500 1.00 0.00 H new ATOM 0 HB2 GLU A 22 24.058 -2.172 5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 22 22.408 -2.651 6.220 1.00 0.00 H new ATOM 0 HG2 GLU A 22 22.043 -3.470 4.107 1.00 0.00 H new ATOM 0 HG3 GLU A 22 23.092 -2.293 3.342 1.00 0.00 H new ATOM 281 N TRP A 23 20.821 -0.707 3.645 1.00 0.00 N ATOM 282 CA TRP A 23 19.445 -0.674 3.164 1.00 0.00 C ATOM 283 C TRP A 23 19.039 -2.025 2.585 1.00 0.00 C ATOM 284 O TRP A 23 19.833 -2.689 1.918 1.00 0.00 O ATOM 285 CB TRP A 23 19.277 0.420 2.107 1.00 0.00 C ATOM 286 CG TRP A 23 19.435 1.807 2.653 1.00 0.00 C ATOM 287 CD1 TRP A 23 20.566 2.353 3.187 1.00 0.00 C ATOM 288 CD2 TRP A 23 18.428 2.825 2.719 1.00 0.00 C ATOM 289 NE1 TRP A 23 20.326 3.647 3.581 1.00 0.00 N ATOM 290 CE2 TRP A 23 19.021 3.960 3.304 1.00 0.00 C ATOM 291 CE3 TRP A 23 17.084 2.888 2.339 1.00 0.00 C ATOM 292 CZ2 TRP A 23 18.316 5.142 3.518 1.00 0.00 C ATOM 293 CZ3 TRP A 23 16.386 4.062 2.552 1.00 0.00 C ATOM 294 CH2 TRP A 23 17.003 5.175 3.136 1.00 0.00 C ATOM 0 H TRP A 23 21.524 -0.757 2.908 1.00 0.00 H new ATOM 0 HA TRP A 23 18.796 -0.452 4.011 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.009 0.264 1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 23 18.291 0.327 1.653 1.00 0.00 H new ATOM 0 HD1 TRP A 23 21.512 1.842 3.286 1.00 0.00 H new ATOM 0 HE1 TRP A 23 21.008 4.273 4.010 1.00 0.00 H new ATOM 0 HE3 TRP A 23 16.600 2.035 1.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 18.789 6.002 3.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 15.347 4.122 2.263 1.00 0.00 H new ATOM 0 HH2 TRP A 23 16.430 6.078 3.288 1.00 0.00 H new ATOM 305 N GLY A 24 17.798 -2.425 2.845 1.00 0.00 N ATOM 306 CA GLY A 24 17.305 -3.696 2.344 1.00 0.00 C ATOM 307 C GLY A 24 15.964 -3.563 1.648 1.00 0.00 C ATOM 308 O GLY A 24 15.458 -2.455 1.472 1.00 0.00 O ATOM 0 H GLY A 24 17.124 -1.891 3.394 1.00 0.00 H new ATOM 0 HA2 GLY A 24 18.032 -4.116 1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 24 17.213 -4.399 3.172 1.00 0.00 H new ATOM 312 N CYS A 25 15.388 -4.694 1.252 1.00 0.00 N ATOM 313 CA CYS A 25 14.098 -4.695 0.571 1.00 0.00 C ATOM 314 C CYS A 25 12.978 -5.098 1.526 1.00 0.00 C ATOM 315 O CYS A 25 13.165 -5.950 2.394 1.00 0.00 O ATOM 316 CB CYS A 25 14.129 -5.643 -0.630 1.00 0.00 C ATOM 317 SG CYS A 25 13.385 -4.951 -2.143 1.00 0.00 S ATOM 0 H CYS A 25 15.793 -5.620 1.391 1.00 0.00 H new ATOM 0 HA CYS A 25 13.902 -3.683 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 25 15.164 -5.915 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.605 -6.562 -0.368 1.00 0.00 H new ATOM 322 N CYS A 26 11.814 -4.475 1.359 1.00 0.00 N ATOM 323 CA CYS A 26 10.662 -4.764 2.206 1.00 0.00 C ATOM 324 C CYS A 26 9.796 -5.865 1.595 1.00 0.00 C ATOM 325 O CYS A 26 9.406 -5.782 0.430 1.00 0.00 O ATOM 326 CB CYS A 26 9.828 -3.499 2.414 1.00 0.00 C ATOM 327 SG CYS A 26 9.451 -3.141 4.146 1.00 0.00 S ATOM 0 H CYS A 26 11.645 -3.767 0.645 1.00 0.00 H new ATOM 0 HA CYS A 26 11.030 -5.112 3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.362 -2.650 1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.893 -3.598 1.863 1.00 0.00 H new ATOM 0 HG CYS A 26 8.745 -2.052 4.220 1.00 0.00 H new ATOM 333 N PRO A 27 9.486 -6.919 2.374 1.00 0.00 N ATOM 334 CA PRO A 27 8.669 -8.037 1.902 1.00 0.00 C ATOM 335 C PRO A 27 7.173 -7.738 1.959 1.00 0.00 C ATOM 336 O PRO A 27 6.347 -8.627 1.751 1.00 0.00 O ATOM 337 CB PRO A 27 9.027 -9.150 2.883 1.00 0.00 C ATOM 338 CG PRO A 27 9.318 -8.438 4.160 1.00 0.00 C ATOM 339 CD PRO A 27 9.914 -7.106 3.776 1.00 0.00 C ATOM 0 HA PRO A 27 8.864 -8.278 0.857 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.205 -9.856 3.000 1.00 0.00 H new ATOM 0 HB3 PRO A 27 9.891 -9.720 2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 27 8.409 -8.303 4.746 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.011 -9.011 4.776 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.547 -6.304 4.417 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.000 -7.113 3.865 1.00 0.00 H new ATOM 347 N ILE A 28 6.830 -6.485 2.242 1.00 0.00 N ATOM 348 CA ILE A 28 5.429 -6.079 2.326 1.00 0.00 C ATOM 349 C ILE A 28 5.172 -4.798 1.530 1.00 0.00 C ATOM 350 O ILE A 28 4.769 -3.779 2.093 1.00 0.00 O ATOM 351 CB ILE A 28 4.987 -5.858 3.789 1.00 0.00 C ATOM 352 CG1 ILE A 28 6.002 -6.466 4.761 1.00 0.00 C ATOM 353 CG2 ILE A 28 3.606 -6.453 4.019 1.00 0.00 C ATOM 354 CD1 ILE A 28 6.132 -5.698 6.058 1.00 0.00 C ATOM 0 H ILE A 28 7.499 -5.735 2.417 1.00 0.00 H new ATOM 0 HA ILE A 28 4.844 -6.893 1.898 1.00 0.00 H new ATOM 0 HB ILE A 28 4.939 -4.785 3.975 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.710 -7.492 4.984 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.977 -6.510 4.275 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.307 -6.290 5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.888 -5.973 3.354 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.632 -7.523 3.813 1.00 0.00 H new ATOM 0 HD11 ILE A 28 6.868 -6.186 6.697 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.454 -4.678 5.846 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.168 -5.676 6.566 1.00 0.00 H new ATOM 529 N CYS A 41 -12.176 8.901 0.909 1.00 0.00 N ATOM 530 CA CYS A 41 -11.939 7.498 0.590 1.00 0.00 C ATOM 531 C CYS A 41 -11.210 6.789 1.731 1.00 0.00 C ATOM 532 O CYS A 41 -10.053 7.094 2.021 1.00 0.00 O ATOM 533 CB CYS A 41 -11.126 7.375 -0.700 1.00 0.00 C ATOM 534 SG CYS A 41 -10.249 8.899 -1.179 1.00 0.00 S ATOM 0 HA CYS A 41 -12.908 7.019 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -10.398 6.572 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -11.794 7.083 -1.511 1.00 0.00 H new ATOM 539 N PRO A 42 -11.880 5.827 2.394 1.00 0.00 N ATOM 540 CA PRO A 42 -11.286 5.073 3.505 1.00 0.00 C ATOM 541 C PRO A 42 -10.148 4.166 3.046 1.00 0.00 C ATOM 542 O PRO A 42 -9.541 4.395 2.000 1.00 0.00 O ATOM 543 CB PRO A 42 -12.454 4.239 4.038 1.00 0.00 C ATOM 544 CG PRO A 42 -13.392 4.117 2.888 1.00 0.00 C ATOM 545 CD PRO A 42 -13.263 5.397 2.114 1.00 0.00 C ATOM 0 HA PRO A 42 -10.842 5.731 4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -12.117 3.260 4.379 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -12.932 4.726 4.888 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -13.139 3.258 2.267 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -14.416 3.970 3.233 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -13.427 5.240 1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -13.989 6.140 2.443 1.00 0.00 H new ATOM 553 N GLN A 43 -9.862 3.134 3.836 1.00 0.00 N ATOM 554 CA GLN A 43 -8.796 2.192 3.511 1.00 0.00 C ATOM 555 C GLN A 43 -9.300 1.096 2.576 1.00 0.00 C ATOM 556 O GLN A 43 -8.695 0.028 2.474 1.00 0.00 O ATOM 557 CB GLN A 43 -8.232 1.569 4.788 1.00 0.00 C ATOM 558 CG GLN A 43 -7.633 2.584 5.747 1.00 0.00 C ATOM 559 CD GLN A 43 -6.528 1.997 6.603 1.00 0.00 C ATOM 560 OE1 GLN A 43 -5.386 2.453 6.563 1.00 0.00 O ATOM 561 NE2 GLN A 43 -6.865 0.977 7.385 1.00 0.00 N ATOM 0 H GLN A 43 -10.354 2.929 4.706 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.004 2.741 3.001 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.027 1.024 5.298 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.467 0.840 4.520 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.238 3.426 5.179 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.419 2.975 6.393 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.824 0.631 7.387 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -6.164 0.540 7.984 1.00 0.00 H new ATOM 570 N GLY A 44 -10.409 1.368 1.896 1.00 0.00 N ATOM 571 CA GLY A 44 -10.974 0.397 0.978 1.00 0.00 C ATOM 572 C GLY A 44 -10.489 0.595 -0.444 1.00 0.00 C ATOM 573 O GLY A 44 -10.615 -0.299 -1.281 1.00 0.00 O ATOM 0 H GLY A 44 -10.927 2.244 1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.714 -0.608 1.311 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -12.061 0.469 1.001 1.00 0.00 H new ATOM 577 N TYR A 45 -9.933 1.772 -0.718 1.00 0.00 N ATOM 578 CA TYR A 45 -9.427 2.090 -2.048 1.00 0.00 C ATOM 579 C TYR A 45 -8.037 2.716 -1.967 1.00 0.00 C ATOM 580 O TYR A 45 -7.543 3.014 -0.879 1.00 0.00 O ATOM 581 CB TYR A 45 -10.385 3.043 -2.768 1.00 0.00 C ATOM 582 CG TYR A 45 -11.846 2.746 -2.513 1.00 0.00 C ATOM 583 CD1 TYR A 45 -12.469 1.659 -3.113 1.00 0.00 C ATOM 584 CD2 TYR A 45 -12.601 3.552 -1.671 1.00 0.00 C ATOM 585 CE1 TYR A 45 -13.804 1.385 -2.883 1.00 0.00 C ATOM 586 CE2 TYR A 45 -13.936 3.284 -1.434 1.00 0.00 C ATOM 587 CZ TYR A 45 -14.533 2.200 -2.043 1.00 0.00 C ATOM 588 OH TYR A 45 -15.862 1.931 -1.811 1.00 0.00 O ATOM 0 H TYR A 45 -9.822 2.521 -0.035 1.00 0.00 H new ATOM 0 HA TYR A 45 -9.356 1.161 -2.613 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -10.171 4.065 -2.454 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -10.195 2.993 -3.840 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -11.901 1.017 -3.770 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -12.137 4.402 -1.193 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -14.274 0.537 -3.359 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -14.509 3.920 -0.775 1.00 0.00 H new ATOM 0 HH TYR A 45 -16.228 2.600 -1.195 1.00 0.00 H new ATOM 598 N THR A 46 -7.411 2.910 -3.124 1.00 0.00 N ATOM 599 CA THR A 46 -6.078 3.500 -3.185 1.00 0.00 C ATOM 600 C THR A 46 -6.142 4.963 -3.608 1.00 0.00 C ATOM 601 O THR A 46 -7.047 5.368 -4.336 1.00 0.00 O ATOM 602 CB THR A 46 -5.175 2.738 -4.172 1.00 0.00 C ATOM 603 OG1 THR A 46 -5.441 1.332 -4.096 1.00 0.00 O ATOM 604 CG2 THR A 46 -3.706 2.998 -3.874 1.00 0.00 C ATOM 0 H THR A 46 -7.806 2.667 -4.033 1.00 0.00 H new ATOM 0 HA THR A 46 -5.656 3.431 -2.182 1.00 0.00 H new ATOM 0 HB THR A 46 -5.394 3.095 -5.179 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.864 0.855 -4.728 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.088 2.449 -4.584 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.500 4.065 -3.962 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.476 2.667 -2.861 1.00 0.00 H new ATOM 612 N CYS A 47 -5.173 5.752 -3.153 1.00 0.00 N ATOM 613 CA CYS A 47 -5.121 7.170 -3.491 1.00 0.00 C ATOM 614 C CYS A 47 -4.352 7.390 -4.789 1.00 0.00 C ATOM 615 O CYS A 47 -3.121 7.350 -4.807 1.00 0.00 O ATOM 616 CB CYS A 47 -4.470 7.966 -2.359 1.00 0.00 C ATOM 617 SG CYS A 47 -3.119 7.085 -1.512 1.00 0.00 S ATOM 0 H CYS A 47 -4.414 5.434 -2.550 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.144 7.521 -3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.082 8.901 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.234 8.227 -1.627 1.00 0.00 H new ATOM 0 HG CYS A 47 -2.631 7.840 -0.573 1.00 0.00 H new ATOM 622 N VAL A 48 -5.085 7.622 -5.874 1.00 0.00 N ATOM 623 CA VAL A 48 -4.473 7.848 -7.177 1.00 0.00 C ATOM 624 C VAL A 48 -4.530 9.323 -7.561 1.00 0.00 C ATOM 625 O VAL A 48 -5.516 10.008 -7.285 1.00 0.00 O ATOM 626 CB VAL A 48 -5.165 7.016 -8.274 1.00 0.00 C ATOM 627 CG1 VAL A 48 -4.415 7.134 -9.593 1.00 0.00 C ATOM 628 CG2 VAL A 48 -5.278 5.560 -7.847 1.00 0.00 C ATOM 0 H VAL A 48 -6.104 7.658 -5.875 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.432 7.536 -7.097 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.171 7.410 -8.420 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -4.921 6.539 -10.354 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.391 8.178 -9.906 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.396 6.770 -9.466 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.769 4.987 -8.634 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -4.282 5.154 -7.671 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -5.864 5.494 -6.930 1.00 0.00 H new ATOM 638 N ALA A 49 -3.467 9.805 -8.197 1.00 0.00 N ATOM 639 CA ALA A 49 -3.395 11.198 -8.620 1.00 0.00 C ATOM 640 C ALA A 49 -4.191 11.424 -9.901 1.00 0.00 C ATOM 641 O ALA A 49 -4.346 10.513 -10.715 1.00 0.00 O ATOM 642 CB ALA A 49 -1.946 11.615 -8.816 1.00 0.00 C ATOM 0 H ALA A 49 -2.643 9.251 -8.431 1.00 0.00 H new ATOM 0 HA ALA A 49 -3.836 11.814 -7.836 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.907 12.657 -9.132 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.404 11.500 -7.877 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.487 10.987 -9.580 1.00 0.00 H new ATOM 648 N GLU A 50 -4.696 12.644 -10.071 1.00 0.00 N ATOM 649 CA GLU A 50 -5.480 12.995 -11.251 1.00 0.00 C ATOM 650 C GLU A 50 -6.661 12.044 -11.423 1.00 0.00 C ATOM 651 O GLU A 50 -6.666 11.198 -12.319 1.00 0.00 O ATOM 652 CB GLU A 50 -4.601 12.972 -12.504 1.00 0.00 C ATOM 653 CG GLU A 50 -4.272 14.355 -13.042 1.00 0.00 C ATOM 654 CD GLU A 50 -2.786 14.556 -13.259 1.00 0.00 C ATOM 655 OE1 GLU A 50 -2.178 13.749 -13.994 1.00 0.00 O ATOM 656 OE2 GLU A 50 -2.228 15.521 -12.694 1.00 0.00 O ATOM 0 H GLU A 50 -4.575 13.407 -9.405 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.868 14.004 -11.110 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.672 12.449 -12.276 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.106 12.400 -13.282 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.797 14.509 -13.985 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.639 15.109 -12.346 1.00 0.00 H new ATOM 663 N GLY A 51 -7.659 12.188 -10.556 1.00 0.00 N ATOM 664 CA GLY A 51 -8.831 11.336 -10.626 1.00 0.00 C ATOM 665 C GLY A 51 -9.516 11.179 -9.283 1.00 0.00 C ATOM 666 O GLY A 51 -10.063 12.140 -8.742 1.00 0.00 O ATOM 0 H GLY A 51 -7.676 12.880 -9.807 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -9.537 11.753 -11.344 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -8.540 10.354 -10.999 1.00 0.00 H new ATOM 670 N GLN A 52 -9.487 9.963 -8.745 1.00 0.00 N ATOM 671 CA GLN A 52 -10.111 9.682 -7.457 1.00 0.00 C ATOM 672 C GLN A 52 -9.512 8.429 -6.823 1.00 0.00 C ATOM 673 O GLN A 52 -8.558 7.853 -7.346 1.00 0.00 O ATOM 674 CB GLN A 52 -11.622 9.515 -7.625 1.00 0.00 C ATOM 675 CG GLN A 52 -12.435 10.200 -6.540 1.00 0.00 C ATOM 676 CD GLN A 52 -12.846 11.609 -6.921 1.00 0.00 C ATOM 677 OE1 GLN A 52 -12.336 12.587 -6.373 1.00 0.00 O ATOM 678 NE2 GLN A 52 -13.774 11.721 -7.865 1.00 0.00 N ATOM 0 H GLN A 52 -9.038 9.157 -9.181 1.00 0.00 H new ATOM 0 HA GLN A 52 -9.919 10.527 -6.795 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -11.917 9.914 -8.595 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -11.863 8.452 -7.631 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -13.327 9.609 -6.332 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -11.852 10.232 -5.620 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -14.170 10.884 -8.293 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -14.090 12.644 -8.162 1.00 0.00 H new ATOM 687 N CYS A 53 -10.077 8.015 -5.693 1.00 0.00 N ATOM 688 CA CYS A 53 -9.597 6.833 -4.984 1.00 0.00 C ATOM 689 C CYS A 53 -10.232 5.562 -5.539 1.00 0.00 C ATOM 690 O CYS A 53 -11.440 5.508 -5.773 1.00 0.00 O ATOM 691 CB CYS A 53 -9.898 6.955 -3.489 1.00 0.00 C ATOM 692 SG CYS A 53 -8.987 8.294 -2.653 1.00 0.00 S ATOM 0 H CYS A 53 -10.868 8.481 -5.248 1.00 0.00 H new ATOM 0 HA CYS A 53 -8.519 6.768 -5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -10.967 7.120 -3.357 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -9.659 6.009 -3.003 1.00 0.00 H new ATOM 697 N GLN A 54 -9.406 4.540 -5.742 1.00 0.00 N ATOM 698 CA GLN A 54 -9.876 3.262 -6.264 1.00 0.00 C ATOM 699 C GLN A 54 -8.869 2.157 -5.960 1.00 0.00 C ATOM 700 O GLN A 54 -7.661 2.394 -5.946 1.00 0.00 O ATOM 701 CB GLN A 54 -10.111 3.356 -7.773 1.00 0.00 C ATOM 702 CG GLN A 54 -11.560 3.134 -8.175 1.00 0.00 C ATOM 703 CD GLN A 54 -11.928 3.860 -9.454 1.00 0.00 C ATOM 704 OE1 GLN A 54 -12.842 4.684 -9.473 1.00 0.00 O ATOM 705 NE2 GLN A 54 -11.215 3.557 -10.533 1.00 0.00 N ATOM 0 H GLN A 54 -8.404 4.573 -5.552 1.00 0.00 H new ATOM 0 HA GLN A 54 -10.820 3.019 -5.776 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.792 4.338 -8.122 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -9.485 2.619 -8.277 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -11.738 2.066 -8.304 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -12.212 3.471 -7.370 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -10.466 2.868 -10.472 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -11.417 4.014 -11.422 1.00 0.00 H new ATOM 714 N LYS A 55 -9.372 0.952 -5.712 1.00 0.00 N ATOM 715 CA LYS A 55 -8.510 -0.184 -5.404 1.00 0.00 C ATOM 716 C LYS A 55 -8.305 -1.063 -6.633 1.00 0.00 C ATOM 717 O LYS A 55 -8.995 -0.910 -7.641 1.00 0.00 O ATOM 718 CB LYS A 55 -9.105 -1.012 -4.263 1.00 0.00 C ATOM 719 CG LYS A 55 -8.179 -1.145 -3.064 1.00 0.00 C ATOM 720 CD LYS A 55 -7.975 -2.600 -2.675 1.00 0.00 C ATOM 721 CE LYS A 55 -6.778 -2.768 -1.752 1.00 0.00 C ATOM 722 NZ LYS A 55 -5.492 -2.501 -2.455 1.00 0.00 N ATOM 0 H LYS A 55 -10.369 0.737 -5.718 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.540 0.205 -5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.040 -0.553 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.349 -2.007 -4.636 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.215 -0.691 -3.295 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.595 -0.597 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -8.872 -2.975 -2.181 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -7.831 -3.201 -3.573 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.876 -2.090 -0.904 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.769 -3.781 -1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.707 -2.909 -1.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.517 -2.932 -3.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.353 -1.474 -2.546 1.00 0.00 H new ATOM 736 N LEU A 56 -7.349 -1.982 -6.540 1.00 0.00 N ATOM 737 CA LEU A 56 -7.047 -2.887 -7.643 1.00 0.00 C ATOM 738 C LEU A 56 -7.055 -4.339 -7.175 1.00 0.00 C ATOM 739 O LEU A 56 -7.226 -5.258 -7.976 1.00 0.00 O ATOM 740 CB LEU A 56 -5.686 -2.543 -8.254 1.00 0.00 C ATOM 741 CG LEU A 56 -4.675 -1.932 -7.282 1.00 0.00 C ATOM 742 CD1 LEU A 56 -3.312 -2.586 -7.447 1.00 0.00 C ATOM 743 CD2 LEU A 56 -4.576 -0.429 -7.494 1.00 0.00 C ATOM 0 H LEU A 56 -6.770 -2.119 -5.712 1.00 0.00 H new ATOM 0 HA LEU A 56 -7.820 -2.765 -8.402 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -5.256 -3.450 -8.679 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -5.841 -1.847 -9.079 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.021 -2.115 -6.265 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.606 -2.138 -6.747 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.394 -3.654 -7.246 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.957 -2.435 -8.467 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.853 -0.010 -6.795 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -4.253 -0.226 -8.515 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.551 0.027 -7.324 1.00 0.00 H new