USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=15 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=-0.00648 X(o=-0.0065,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 41:sc= 0.659 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0718 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 -17:sc= 0.404 USER MOD Single : A 16 CYS SG : rot 72:sc=0.000473 USER MOD Single : A 17 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.26) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00674 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.159 USER MOD Single : A 43 GLN : amide:sc=-0.00619 K(o=-0.0062,f=-0.77) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 81:sc= 1.31 USER MOD Single : A 47 CYS SG : rot -11:sc= 0.684 USER MOD Single : A 52 GLN :FLIP amide:sc=-0.000602 F(o=-0.95,f=-0.0006) USER MOD Single : A 54 GLN : amide:sc=-0.00692 K(o=-0.0069,f=-1.9!) USER MOD Single : A 55 LYS NZ :NH3+ -156:sc= -0.331 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 41 N ASP A 4 20.311 3.544 -2.693 1.00 0.00 N ATOM 42 CA ASP A 4 21.515 4.349 -2.513 1.00 0.00 C ATOM 43 C ASP A 4 22.644 3.843 -3.410 1.00 0.00 C ATOM 44 O ASP A 4 22.396 3.330 -4.500 1.00 0.00 O ATOM 45 CB ASP A 4 21.953 4.321 -1.046 1.00 0.00 C ATOM 46 CG ASP A 4 22.311 2.925 -0.574 1.00 0.00 C ATOM 47 OD1 ASP A 4 21.404 2.069 -0.511 1.00 0.00 O ATOM 48 OD2 ASP A 4 23.499 2.690 -0.267 1.00 0.00 O ATOM 0 HA ASP A 4 21.287 5.377 -2.796 1.00 0.00 H new ATOM 0 HB2 ASP A 4 22.813 4.977 -0.914 1.00 0.00 H new ATOM 0 HB3 ASP A 4 21.151 4.717 -0.423 1.00 0.00 H new ATOM 53 N ASN A 5 23.883 3.992 -2.945 1.00 0.00 N ATOM 54 CA ASN A 5 25.045 3.547 -3.709 1.00 0.00 C ATOM 55 C ASN A 5 24.928 2.068 -4.063 1.00 0.00 C ATOM 56 O ASN A 5 25.475 1.616 -5.069 1.00 0.00 O ATOM 57 CB ASN A 5 26.329 3.794 -2.915 1.00 0.00 C ATOM 58 CG ASN A 5 27.092 5.007 -3.413 1.00 0.00 C ATOM 59 OD1 ASN A 5 28.297 4.940 -3.655 1.00 0.00 O ATOM 60 ND2 ASN A 5 26.390 6.124 -3.570 1.00 0.00 N ATOM 0 H ASN A 5 24.107 4.417 -2.045 1.00 0.00 H new ATOM 0 HA ASN A 5 25.083 4.122 -4.634 1.00 0.00 H new ATOM 0 HB2 ASN A 5 26.081 3.931 -1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 5 26.969 2.914 -2.980 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.849 6.972 -3.904 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.393 6.134 -3.357 1.00 0.00 H new ATOM 67 N VAL A 6 24.206 1.320 -3.234 1.00 0.00 N ATOM 68 CA VAL A 6 24.010 -0.106 -3.463 1.00 0.00 C ATOM 69 C VAL A 6 22.525 -0.445 -3.539 1.00 0.00 C ATOM 70 O VAL A 6 21.919 -0.856 -2.548 1.00 0.00 O ATOM 71 CB VAL A 6 24.666 -0.962 -2.359 1.00 0.00 C ATOM 72 CG1 VAL A 6 25.389 -2.152 -2.969 1.00 0.00 C ATOM 73 CG2 VAL A 6 25.620 -0.125 -1.519 1.00 0.00 C ATOM 0 H VAL A 6 23.747 1.679 -2.397 1.00 0.00 H new ATOM 0 HA VAL A 6 24.489 -0.339 -4.414 1.00 0.00 H new ATOM 0 HB VAL A 6 23.879 -1.336 -1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 6 25.846 -2.745 -2.177 1.00 0.00 H new ATOM 0 HG12 VAL A 6 24.677 -2.768 -3.519 1.00 0.00 H new ATOM 0 HG13 VAL A 6 26.163 -1.798 -3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 6 26.070 -0.750 -0.748 1.00 0.00 H new ATOM 0 HG22 VAL A 6 26.403 0.284 -2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 6 25.071 0.691 -1.050 1.00 0.00 H new ATOM 83 N SER A 7 21.944 -0.267 -4.722 1.00 0.00 N ATOM 84 CA SER A 7 20.529 -0.551 -4.929 1.00 0.00 C ATOM 85 C SER A 7 20.310 -2.030 -5.228 1.00 0.00 C ATOM 86 O SER A 7 20.550 -2.490 -6.343 1.00 0.00 O ATOM 87 CB SER A 7 19.981 0.297 -6.079 1.00 0.00 C ATOM 88 OG SER A 7 20.320 1.663 -5.917 1.00 0.00 O ATOM 0 H SER A 7 22.432 0.072 -5.551 1.00 0.00 H new ATOM 0 HA SER A 7 19.996 -0.299 -4.012 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.379 -0.069 -7.025 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.897 0.192 -6.127 1.00 0.00 H new ATOM 0 HG SER A 7 19.959 2.181 -6.667 1.00 0.00 H new ATOM 94 N SER A 8 19.855 -2.769 -4.221 1.00 0.00 N ATOM 95 CA SER A 8 19.603 -4.197 -4.373 1.00 0.00 C ATOM 96 C SER A 8 18.223 -4.566 -3.843 1.00 0.00 C ATOM 97 O SER A 8 18.033 -4.731 -2.637 1.00 0.00 O ATOM 98 CB SER A 8 20.678 -5.007 -3.646 1.00 0.00 C ATOM 99 OG SER A 8 20.745 -4.654 -2.275 1.00 0.00 O ATOM 0 H SER A 8 19.653 -2.402 -3.291 1.00 0.00 H new ATOM 0 HA SER A 8 19.638 -4.435 -5.436 1.00 0.00 H new ATOM 0 HB2 SER A 8 20.461 -6.071 -3.740 1.00 0.00 H new ATOM 0 HB3 SER A 8 21.646 -4.836 -4.116 1.00 0.00 H new ATOM 0 HG SER A 8 19.838 -4.539 -1.922 1.00 0.00 H new ATOM 105 N CYS A 9 17.261 -4.692 -4.751 1.00 0.00 N ATOM 106 CA CYS A 9 15.895 -5.040 -4.379 1.00 0.00 C ATOM 107 C CYS A 9 15.134 -5.611 -5.574 1.00 0.00 C ATOM 108 O CYS A 9 15.377 -5.221 -6.716 1.00 0.00 O ATOM 109 CB CYS A 9 15.168 -3.811 -3.830 1.00 0.00 C ATOM 110 SG CYS A 9 14.187 -4.132 -2.327 1.00 0.00 S ATOM 0 H CYS A 9 17.403 -4.558 -5.752 1.00 0.00 H new ATOM 0 HA CYS A 9 15.937 -5.804 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 9 15.902 -3.036 -3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.509 -3.417 -4.603 1.00 0.00 H new ATOM 115 N PRO A 10 14.204 -6.552 -5.328 1.00 0.00 N ATOM 116 CA PRO A 10 13.412 -7.183 -6.379 1.00 0.00 C ATOM 117 C PRO A 10 12.188 -6.354 -6.757 1.00 0.00 C ATOM 118 O PRO A 10 11.828 -5.406 -6.060 1.00 0.00 O ATOM 119 CB PRO A 10 12.977 -8.520 -5.754 1.00 0.00 C ATOM 120 CG PRO A 10 13.478 -8.510 -4.338 1.00 0.00 C ATOM 121 CD PRO A 10 13.850 -7.089 -4.014 1.00 0.00 C ATOM 0 HA PRO A 10 13.981 -7.295 -7.302 1.00 0.00 H new ATOM 0 HB2 PRO A 10 11.893 -8.627 -5.781 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.394 -9.361 -6.307 1.00 0.00 H new ATOM 0 HG2 PRO A 10 12.710 -8.873 -3.655 1.00 0.00 H new ATOM 0 HG3 PRO A 10 14.340 -9.169 -4.229 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.021 -6.545 -3.562 1.00 0.00 H new ATOM 0 HD3 PRO A 10 14.685 -7.036 -3.315 1.00 0.00 H new ATOM 129 N SER A 11 11.555 -6.719 -7.869 1.00 0.00 N ATOM 130 CA SER A 11 10.371 -6.011 -8.347 1.00 0.00 C ATOM 131 C SER A 11 9.235 -6.101 -7.333 1.00 0.00 C ATOM 132 O SER A 11 9.233 -6.974 -6.465 1.00 0.00 O ATOM 133 CB SER A 11 9.918 -6.586 -9.690 1.00 0.00 C ATOM 134 OG SER A 11 10.271 -7.953 -9.806 1.00 0.00 O ATOM 0 H SER A 11 11.843 -7.502 -8.456 1.00 0.00 H new ATOM 0 HA SER A 11 10.633 -4.961 -8.477 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.838 -6.477 -9.790 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.372 -6.020 -10.503 1.00 0.00 H new ATOM 0 HG SER A 11 9.969 -8.297 -10.673 1.00 0.00 H new ATOM 140 N SER A 12 8.270 -5.191 -7.452 1.00 0.00 N ATOM 141 CA SER A 12 7.123 -5.161 -6.549 1.00 0.00 C ATOM 142 C SER A 12 7.573 -5.067 -5.094 1.00 0.00 C ATOM 143 O SER A 12 6.889 -5.546 -4.189 1.00 0.00 O ATOM 144 CB SER A 12 6.257 -6.407 -6.749 1.00 0.00 C ATOM 145 OG SER A 12 5.598 -6.376 -8.004 1.00 0.00 O ATOM 0 H SER A 12 8.261 -4.463 -8.167 1.00 0.00 H new ATOM 0 HA SER A 12 6.533 -4.275 -6.783 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.879 -7.300 -6.684 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.519 -6.473 -5.949 1.00 0.00 H new ATOM 0 HG SER A 12 5.053 -7.184 -8.107 1.00 0.00 H new ATOM 151 N ASP A 13 8.729 -4.446 -4.875 1.00 0.00 N ATOM 152 CA ASP A 13 9.272 -4.288 -3.530 1.00 0.00 C ATOM 153 C ASP A 13 10.047 -2.980 -3.404 1.00 0.00 C ATOM 154 O ASP A 13 10.370 -2.340 -4.404 1.00 0.00 O ATOM 155 CB ASP A 13 10.182 -5.468 -3.185 1.00 0.00 C ATOM 156 CG ASP A 13 9.401 -6.696 -2.758 1.00 0.00 C ATOM 157 OD1 ASP A 13 8.384 -6.537 -2.051 1.00 0.00 O ATOM 158 OD2 ASP A 13 9.808 -7.818 -3.131 1.00 0.00 O ATOM 0 H ASP A 13 9.308 -4.044 -5.613 1.00 0.00 H new ATOM 0 HA ASP A 13 8.438 -4.262 -2.829 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.796 -5.715 -4.051 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.862 -5.177 -2.384 1.00 0.00 H new ATOM 163 N THR A 14 10.342 -2.590 -2.167 1.00 0.00 N ATOM 164 CA THR A 14 11.081 -1.359 -1.909 1.00 0.00 C ATOM 165 C THR A 14 12.182 -1.586 -0.879 1.00 0.00 C ATOM 166 O THR A 14 12.007 -2.345 0.073 1.00 0.00 O ATOM 167 CB THR A 14 10.149 -0.236 -1.411 1.00 0.00 C ATOM 168 OG1 THR A 14 10.873 0.997 -1.323 1.00 0.00 O ATOM 169 CG2 THR A 14 9.559 -0.581 -0.049 1.00 0.00 C ATOM 0 H THR A 14 10.081 -3.109 -1.328 1.00 0.00 H new ATOM 0 HA THR A 14 11.529 -1.055 -2.855 1.00 0.00 H new ATOM 0 HB THR A 14 9.333 -0.130 -2.125 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.274 1.706 -1.008 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.906 0.227 0.280 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.985 -1.504 -0.125 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.364 -0.713 0.674 1.00 0.00 H new ATOM 177 N CYS A 15 13.317 -0.923 -1.073 1.00 0.00 N ATOM 178 CA CYS A 15 14.443 -1.055 -0.157 1.00 0.00 C ATOM 179 C CYS A 15 14.336 -0.047 0.983 1.00 0.00 C ATOM 180 O CYS A 15 13.941 1.100 0.776 1.00 0.00 O ATOM 181 CB CYS A 15 15.764 -0.865 -0.905 1.00 0.00 C ATOM 182 SG CYS A 15 16.527 0.774 -0.675 1.00 0.00 S ATOM 0 H CYS A 15 13.481 -0.290 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 15 14.419 -2.059 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.468 -1.630 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.592 -1.027 -1.969 1.00 0.00 H new ATOM 0 HG CYS A 15 15.641 1.604 -0.210 1.00 0.00 H new ATOM 187 N CYS A 16 14.688 -0.485 2.187 1.00 0.00 N ATOM 188 CA CYS A 16 14.632 0.378 3.359 1.00 0.00 C ATOM 189 C CYS A 16 15.918 0.276 4.172 1.00 0.00 C ATOM 190 O CYS A 16 16.688 -0.674 4.019 1.00 0.00 O ATOM 191 CB CYS A 16 13.430 0.009 4.230 1.00 0.00 C ATOM 192 SG CYS A 16 13.684 -1.456 5.260 1.00 0.00 S ATOM 0 H CYS A 16 15.015 -1.433 2.376 1.00 0.00 H new ATOM 0 HA CYS A 16 14.522 1.408 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.189 0.855 4.874 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.566 -0.158 3.586 1.00 0.00 H new ATOM 0 HG CYS A 16 14.516 -1.174 6.218 1.00 0.00 H new ATOM 198 N GLN A 17 16.144 1.260 5.037 1.00 0.00 N ATOM 199 CA GLN A 17 17.336 1.284 5.876 1.00 0.00 C ATOM 200 C GLN A 17 17.123 0.464 7.144 1.00 0.00 C ATOM 201 O GLN A 17 15.988 0.173 7.522 1.00 0.00 O ATOM 202 CB GLN A 17 17.698 2.725 6.242 1.00 0.00 C ATOM 203 CG GLN A 17 19.190 3.009 6.199 1.00 0.00 C ATOM 204 CD GLN A 17 19.809 3.081 7.581 1.00 0.00 C ATOM 205 OE1 GLN A 17 19.284 3.744 8.475 1.00 0.00 O ATOM 206 NE2 GLN A 17 20.932 2.397 7.763 1.00 0.00 N ATOM 0 H GLN A 17 15.516 2.052 5.175 1.00 0.00 H new ATOM 0 HA GLN A 17 18.157 0.842 5.312 1.00 0.00 H new ATOM 0 HB2 GLN A 17 17.188 3.403 5.558 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.325 2.941 7.243 1.00 0.00 H new ATOM 0 HG2 GLN A 17 19.688 2.230 5.622 1.00 0.00 H new ATOM 0 HG3 GLN A 17 19.362 3.951 5.678 1.00 0.00 H new ATOM 0 HE21 GLN A 17 21.333 1.860 6.994 1.00 0.00 H new ATOM 0 HE22 GLN A 17 21.394 2.408 8.672 1.00 0.00 H new ATOM 215 N LEU A 18 18.220 0.093 7.796 1.00 0.00 N ATOM 216 CA LEU A 18 18.151 -0.695 9.021 1.00 0.00 C ATOM 217 C LEU A 18 19.011 -0.073 10.116 1.00 0.00 C ATOM 218 O LEU A 18 19.867 0.769 9.843 1.00 0.00 O ATOM 219 CB LEU A 18 18.604 -2.133 8.753 1.00 0.00 C ATOM 220 CG LEU A 18 17.600 -2.996 7.986 1.00 0.00 C ATOM 221 CD1 LEU A 18 17.907 -2.976 6.498 1.00 0.00 C ATOM 222 CD2 LEU A 18 17.611 -4.422 8.514 1.00 0.00 C ATOM 0 H LEU A 18 19.167 0.325 7.497 1.00 0.00 H new ATOM 0 HA LEU A 18 17.115 -0.706 9.360 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.538 -2.105 8.193 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.819 -2.614 9.707 1.00 0.00 H new ATOM 0 HG LEU A 18 16.603 -2.581 8.137 1.00 0.00 H new ATOM 0 HD11 LEU A 18 17.183 -3.595 5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 18 17.848 -1.952 6.128 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.911 -3.366 6.328 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.891 -5.022 7.957 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.608 -4.847 8.394 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.342 -4.421 9.570 1.00 0.00 H new ATOM 234 N THR A 19 18.777 -0.494 11.356 1.00 0.00 N ATOM 235 CA THR A 19 19.531 0.021 12.493 1.00 0.00 C ATOM 236 C THR A 19 20.809 -0.781 12.716 1.00 0.00 C ATOM 237 O THR A 19 21.301 -0.887 13.840 1.00 0.00 O ATOM 238 CB THR A 19 18.691 -0.005 13.784 1.00 0.00 C ATOM 239 OG1 THR A 19 17.306 -0.191 13.465 1.00 0.00 O ATOM 240 CG2 THR A 19 18.865 1.287 14.569 1.00 0.00 C ATOM 0 H THR A 19 18.072 -1.190 11.598 1.00 0.00 H new ATOM 0 HA THR A 19 19.790 1.053 12.257 1.00 0.00 H new ATOM 0 HB THR A 19 19.037 -0.836 14.399 1.00 0.00 H new ATOM 0 HG1 THR A 19 16.779 -0.208 14.291 1.00 0.00 H new ATOM 0 HG21 THR A 19 18.262 1.245 15.476 1.00 0.00 H new ATOM 0 HG22 THR A 19 19.914 1.412 14.836 1.00 0.00 H new ATOM 0 HG23 THR A 19 18.543 2.130 13.958 1.00 0.00 H new ATOM 248 N SER A 20 21.344 -1.345 11.636 1.00 0.00 N ATOM 249 CA SER A 20 22.565 -2.138 11.711 1.00 0.00 C ATOM 250 C SER A 20 23.589 -1.651 10.690 1.00 0.00 C ATOM 251 O SER A 20 24.541 -2.361 10.364 1.00 0.00 O ATOM 252 CB SER A 20 22.254 -3.618 11.478 1.00 0.00 C ATOM 253 OG SER A 20 21.247 -4.073 12.364 1.00 0.00 O ATOM 0 H SER A 20 20.950 -1.267 10.699 1.00 0.00 H new ATOM 0 HA SER A 20 22.988 -2.019 12.709 1.00 0.00 H new ATOM 0 HB2 SER A 20 21.931 -3.767 10.448 1.00 0.00 H new ATOM 0 HB3 SER A 20 23.159 -4.209 11.617 1.00 0.00 H new ATOM 0 HG SER A 20 21.065 -5.021 12.194 1.00 0.00 H new ATOM 259 N GLY A 21 23.387 -0.435 10.193 1.00 0.00 N ATOM 260 CA GLY A 21 24.297 0.131 9.217 1.00 0.00 C ATOM 261 C GLY A 21 24.265 -0.606 7.892 1.00 0.00 C ATOM 262 O GLY A 21 25.243 -0.593 7.144 1.00 0.00 O ATOM 0 H GLY A 21 22.607 0.169 10.450 1.00 0.00 H new ATOM 0 HA2 GLY A 21 24.042 1.178 9.052 1.00 0.00 H new ATOM 0 HA3 GLY A 21 25.311 0.109 9.616 1.00 0.00 H new ATOM 266 N GLU A 22 23.138 -1.251 7.601 1.00 0.00 N ATOM 267 CA GLU A 22 22.985 -1.998 6.356 1.00 0.00 C ATOM 268 C GLU A 22 21.627 -1.727 5.717 1.00 0.00 C ATOM 269 O GLU A 22 20.709 -1.234 6.370 1.00 0.00 O ATOM 270 CB GLU A 22 23.146 -3.497 6.615 1.00 0.00 C ATOM 271 CG GLU A 22 24.561 -3.899 6.997 1.00 0.00 C ATOM 272 CD GLU A 22 25.160 -4.904 6.032 1.00 0.00 C ATOM 273 OE1 GLU A 22 25.334 -4.556 4.846 1.00 0.00 O ATOM 274 OE2 GLU A 22 25.453 -6.038 6.463 1.00 0.00 O ATOM 0 H GLU A 22 22.319 -1.271 8.209 1.00 0.00 H new ATOM 0 HA GLU A 22 23.762 -1.666 5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 22 22.465 -3.795 7.412 1.00 0.00 H new ATOM 0 HB3 GLU A 22 22.850 -4.046 5.721 1.00 0.00 H new ATOM 0 HG2 GLU A 22 25.192 -3.010 7.029 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.556 -4.323 8.001 1.00 0.00 H new ATOM 281 N TRP A 23 21.510 -2.058 4.433 1.00 0.00 N ATOM 282 CA TRP A 23 20.266 -1.856 3.699 1.00 0.00 C ATOM 283 C TRP A 23 19.560 -3.185 3.454 1.00 0.00 C ATOM 284 O TRP A 23 20.205 -4.226 3.324 1.00 0.00 O ATOM 285 CB TRP A 23 20.544 -1.159 2.366 1.00 0.00 C ATOM 286 CG TRP A 23 20.948 0.276 2.514 1.00 0.00 C ATOM 287 CD1 TRP A 23 22.212 0.758 2.697 1.00 0.00 C ATOM 288 CD2 TRP A 23 20.082 1.417 2.493 1.00 0.00 C ATOM 289 NE1 TRP A 23 22.185 2.129 2.790 1.00 0.00 N ATOM 290 CE2 TRP A 23 20.889 2.557 2.667 1.00 0.00 C ATOM 291 CE3 TRP A 23 18.703 1.585 2.342 1.00 0.00 C ATOM 292 CZ2 TRP A 23 20.363 3.846 2.694 1.00 0.00 C ATOM 293 CZ3 TRP A 23 18.182 2.866 2.369 1.00 0.00 C ATOM 294 CH2 TRP A 23 19.010 3.982 2.544 1.00 0.00 C ATOM 0 H TRP A 23 22.263 -2.468 3.880 1.00 0.00 H new ATOM 0 HA TRP A 23 19.614 -1.224 4.302 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.333 -1.698 1.841 1.00 0.00 H new ATOM 0 HB3 TRP A 23 19.651 -1.214 1.743 1.00 0.00 H new ATOM 0 HD1 TRP A 23 23.103 0.151 2.760 1.00 0.00 H new ATOM 0 HE1 TRP A 23 22.997 2.730 2.928 1.00 0.00 H new ATOM 0 HE3 TRP A 23 18.056 0.731 2.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 21.000 4.707 2.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 17.118 3.008 2.253 1.00 0.00 H new ATOM 0 HH2 TRP A 23 18.572 4.969 2.561 1.00 0.00 H new ATOM 305 N GLY A 24 18.232 -3.144 3.393 1.00 0.00 N ATOM 306 CA GLY A 24 17.458 -4.351 3.165 1.00 0.00 C ATOM 307 C GLY A 24 16.236 -4.100 2.302 1.00 0.00 C ATOM 308 O GLY A 24 16.041 -2.993 1.801 1.00 0.00 O ATOM 0 H GLY A 24 17.677 -2.294 3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 24 18.090 -5.099 2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 24 17.144 -4.764 4.123 1.00 0.00 H new ATOM 312 N CYS A 25 15.411 -5.129 2.130 1.00 0.00 N ATOM 313 CA CYS A 25 14.202 -5.012 1.323 1.00 0.00 C ATOM 314 C CYS A 25 12.961 -5.337 2.151 1.00 0.00 C ATOM 315 O CYS A 25 12.962 -6.275 2.948 1.00 0.00 O ATOM 316 CB CYS A 25 14.279 -5.941 0.110 1.00 0.00 C ATOM 317 SG CYS A 25 15.379 -5.343 -1.215 1.00 0.00 S ATOM 0 H CYS A 25 15.558 -6.052 2.538 1.00 0.00 H new ATOM 0 HA CYS A 25 14.126 -3.981 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 25 14.623 -6.922 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.277 -6.074 -0.297 1.00 0.00 H new ATOM 322 N CYS A 26 11.906 -4.554 1.954 1.00 0.00 N ATOM 323 CA CYS A 26 10.656 -4.753 2.679 1.00 0.00 C ATOM 324 C CYS A 26 9.473 -4.835 1.715 1.00 0.00 C ATOM 325 O CYS A 26 9.377 -4.053 0.770 1.00 0.00 O ATOM 326 CB CYS A 26 10.437 -3.617 3.679 1.00 0.00 C ATOM 327 SG CYS A 26 9.400 -4.066 5.091 1.00 0.00 S ATOM 0 H CYS A 26 11.892 -3.774 1.297 1.00 0.00 H new ATOM 0 HA CYS A 26 10.725 -5.696 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 26 11.406 -3.279 4.046 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.981 -2.774 3.160 1.00 0.00 H new ATOM 0 HG CYS A 26 9.275 -3.041 5.881 1.00 0.00 H new ATOM 333 N PRO A 27 8.555 -5.793 1.941 1.00 0.00 N ATOM 334 CA PRO A 27 7.376 -5.983 1.087 1.00 0.00 C ATOM 335 C PRO A 27 6.387 -4.824 1.189 1.00 0.00 C ATOM 336 O PRO A 27 6.674 -3.808 1.823 1.00 0.00 O ATOM 337 CB PRO A 27 6.735 -7.273 1.624 1.00 0.00 C ATOM 338 CG PRO A 27 7.773 -7.902 2.494 1.00 0.00 C ATOM 339 CD PRO A 27 8.593 -6.772 3.037 1.00 0.00 C ATOM 0 HA PRO A 27 7.652 -6.035 0.034 1.00 0.00 H new ATOM 0 HB2 PRO A 27 5.829 -7.055 2.189 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.450 -7.938 0.809 1.00 0.00 H new ATOM 0 HG2 PRO A 27 7.313 -8.473 3.300 1.00 0.00 H new ATOM 0 HG3 PRO A 27 8.392 -8.595 1.925 1.00 0.00 H new ATOM 0 HD2 PRO A 27 8.169 -6.368 3.956 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.612 -7.084 3.267 1.00 0.00 H new ATOM 347 N ILE A 28 5.222 -4.998 0.560 1.00 0.00 N ATOM 348 CA ILE A 28 4.159 -3.988 0.559 1.00 0.00 C ATOM 349 C ILE A 28 4.722 -2.560 0.508 1.00 0.00 C ATOM 350 O ILE A 28 4.751 -1.850 1.514 1.00 0.00 O ATOM 351 CB ILE A 28 3.216 -4.149 1.778 1.00 0.00 C ATOM 352 CG1 ILE A 28 2.128 -3.070 1.764 1.00 0.00 C ATOM 353 CG2 ILE A 28 3.993 -4.112 3.087 1.00 0.00 C ATOM 354 CD1 ILE A 28 0.976 -3.358 2.703 1.00 0.00 C ATOM 0 H ILE A 28 4.988 -5.842 0.037 1.00 0.00 H new ATOM 0 HA ILE A 28 3.578 -4.153 -0.348 1.00 0.00 H new ATOM 0 HB ILE A 28 2.737 -5.125 1.703 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.574 -2.113 2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 28 1.742 -2.968 0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.303 -4.227 3.923 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.720 -4.924 3.102 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.513 -3.158 3.175 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.245 -2.552 2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.504 -4.299 2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.349 -3.430 3.725 1.00 0.00 H new ATOM 529 N CYS A 41 -1.537 0.659 -12.212 1.00 0.00 N ATOM 530 CA CYS A 41 -1.714 2.106 -12.278 1.00 0.00 C ATOM 531 C CYS A 41 -0.948 2.800 -11.151 1.00 0.00 C ATOM 532 O CYS A 41 -0.578 2.166 -10.163 1.00 0.00 O ATOM 533 CB CYS A 41 -3.202 2.451 -12.198 1.00 0.00 C ATOM 534 SG CYS A 41 -4.273 1.326 -13.150 1.00 0.00 S ATOM 0 HA CYS A 41 -1.315 2.461 -13.228 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.513 2.435 -11.153 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.349 3.469 -12.559 1.00 0.00 H new ATOM 539 N PRO A 42 -0.697 4.118 -11.284 1.00 0.00 N ATOM 540 CA PRO A 42 0.030 4.892 -10.269 1.00 0.00 C ATOM 541 C PRO A 42 -0.632 4.822 -8.896 1.00 0.00 C ATOM 542 O PRO A 42 -1.673 4.186 -8.728 1.00 0.00 O ATOM 543 CB PRO A 42 -0.003 6.330 -10.807 1.00 0.00 C ATOM 544 CG PRO A 42 -1.081 6.339 -11.837 1.00 0.00 C ATOM 545 CD PRO A 42 -1.096 4.960 -12.424 1.00 0.00 C ATOM 0 HA PRO A 42 1.038 4.506 -10.119 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.214 7.043 -10.010 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.957 6.610 -11.240 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.045 6.585 -11.392 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.883 7.088 -12.604 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.083 4.691 -12.800 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.401 4.868 -13.258 1.00 0.00 H new ATOM 553 N GLN A 43 -0.016 5.479 -7.917 1.00 0.00 N ATOM 554 CA GLN A 43 -0.537 5.494 -6.554 1.00 0.00 C ATOM 555 C GLN A 43 -1.955 6.054 -6.512 1.00 0.00 C ATOM 556 O GLN A 43 -2.275 7.016 -7.209 1.00 0.00 O ATOM 557 CB GLN A 43 0.376 6.325 -5.649 1.00 0.00 C ATOM 558 CG GLN A 43 0.729 7.686 -6.227 1.00 0.00 C ATOM 559 CD GLN A 43 2.185 7.788 -6.631 1.00 0.00 C ATOM 560 OE1 GLN A 43 2.537 7.566 -7.790 1.00 0.00 O ATOM 561 NE2 GLN A 43 3.043 8.125 -5.675 1.00 0.00 N ATOM 0 H GLN A 43 0.846 6.009 -8.043 1.00 0.00 H new ATOM 0 HA GLN A 43 -0.564 4.466 -6.194 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -0.112 6.465 -4.684 1.00 0.00 H new ATOM 0 HB3 GLN A 43 1.295 5.768 -5.464 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.100 7.882 -7.096 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.505 8.458 -5.491 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.708 8.300 -4.728 1.00 0.00 H new ATOM 0 HE22 GLN A 43 4.037 8.209 -5.888 1.00 0.00 H new ATOM 570 N GLY A 44 -2.799 5.446 -5.683 1.00 0.00 N ATOM 571 CA GLY A 44 -4.172 5.898 -5.558 1.00 0.00 C ATOM 572 C GLY A 44 -5.160 4.967 -6.234 1.00 0.00 C ATOM 573 O GLY A 44 -6.254 4.735 -5.721 1.00 0.00 O ATOM 0 H GLY A 44 -2.556 4.648 -5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.426 5.986 -4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.263 6.894 -5.991 1.00 0.00 H new ATOM 577 N TYR A 45 -4.774 4.436 -7.390 1.00 0.00 N ATOM 578 CA TYR A 45 -5.638 3.529 -8.140 1.00 0.00 C ATOM 579 C TYR A 45 -5.497 2.094 -7.640 1.00 0.00 C ATOM 580 O TYR A 45 -4.438 1.692 -7.159 1.00 0.00 O ATOM 581 CB TYR A 45 -5.308 3.597 -9.632 1.00 0.00 C ATOM 582 CG TYR A 45 -5.555 4.956 -10.246 1.00 0.00 C ATOM 583 CD1 TYR A 45 -4.578 5.941 -10.212 1.00 0.00 C ATOM 584 CD2 TYR A 45 -6.766 5.253 -10.859 1.00 0.00 C ATOM 585 CE1 TYR A 45 -4.800 7.186 -10.771 1.00 0.00 C ATOM 586 CE2 TYR A 45 -6.995 6.495 -11.421 1.00 0.00 C ATOM 587 CZ TYR A 45 -6.009 7.457 -11.374 1.00 0.00 C ATOM 588 OH TYR A 45 -6.235 8.695 -11.932 1.00 0.00 O ATOM 0 H TYR A 45 -3.871 4.617 -7.828 1.00 0.00 H new ATOM 0 HA TYR A 45 -6.670 3.844 -7.986 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.262 3.327 -9.777 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -5.905 2.855 -10.162 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.629 5.732 -9.741 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.541 4.502 -10.897 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.030 7.942 -10.735 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.941 6.710 -11.894 1.00 0.00 H new ATOM 0 HH TYR A 45 -7.136 8.721 -12.317 1.00 0.00 H new ATOM 598 N THR A 46 -6.577 1.329 -7.761 1.00 0.00 N ATOM 599 CA THR A 46 -6.593 -0.063 -7.328 1.00 0.00 C ATOM 600 C THR A 46 -6.786 -0.997 -8.517 1.00 0.00 C ATOM 601 O THR A 46 -6.951 -0.541 -9.644 1.00 0.00 O ATOM 602 CB THR A 46 -7.726 -0.313 -6.321 1.00 0.00 C ATOM 603 OG1 THR A 46 -8.055 0.902 -5.638 1.00 0.00 O ATOM 604 CG2 THR A 46 -7.332 -1.378 -5.307 1.00 0.00 C ATOM 0 H THR A 46 -7.459 1.653 -8.159 1.00 0.00 H new ATOM 0 HA THR A 46 -5.633 -0.265 -6.853 1.00 0.00 H new ATOM 0 HB THR A 46 -8.596 -0.667 -6.874 1.00 0.00 H new ATOM 0 HG1 THR A 46 -8.648 1.443 -6.200 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.152 -1.535 -4.607 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.114 -2.312 -5.826 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.447 -1.051 -4.762 1.00 0.00 H new ATOM 612 N CYS A 47 -6.774 -2.303 -8.259 1.00 0.00 N ATOM 613 CA CYS A 47 -6.959 -3.291 -9.317 1.00 0.00 C ATOM 614 C CYS A 47 -8.282 -4.032 -9.143 1.00 0.00 C ATOM 615 O CYS A 47 -8.620 -4.471 -8.043 1.00 0.00 O ATOM 616 CB CYS A 47 -5.787 -4.279 -9.332 1.00 0.00 C ATOM 617 SG CYS A 47 -6.139 -5.889 -8.551 1.00 0.00 S ATOM 0 H CYS A 47 -6.638 -2.700 -7.329 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.987 -2.769 -10.273 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.486 -4.450 -10.366 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -4.938 -3.822 -8.824 1.00 0.00 H new ATOM 0 HG CYS A 47 -7.272 -5.825 -7.916 1.00 0.00 H new ATOM 622 N VAL A 48 -9.031 -4.159 -10.237 1.00 0.00 N ATOM 623 CA VAL A 48 -10.324 -4.839 -10.211 1.00 0.00 C ATOM 624 C VAL A 48 -10.944 -4.890 -11.610 1.00 0.00 C ATOM 625 O VAL A 48 -10.370 -4.373 -12.570 1.00 0.00 O ATOM 626 CB VAL A 48 -11.298 -4.142 -9.231 1.00 0.00 C ATOM 627 CG1 VAL A 48 -12.106 -3.058 -9.931 1.00 0.00 C ATOM 628 CG2 VAL A 48 -12.214 -5.161 -8.569 1.00 0.00 C ATOM 0 H VAL A 48 -8.764 -3.799 -11.153 1.00 0.00 H new ATOM 0 HA VAL A 48 -10.151 -5.859 -9.866 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.704 -3.660 -8.454 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -12.780 -2.588 -9.215 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -11.430 -2.307 -10.340 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -12.687 -3.502 -10.739 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -12.891 -4.651 -7.884 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -12.794 -5.680 -9.333 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -11.614 -5.884 -8.016 1.00 0.00 H new ATOM 638 N ALA A 49 -12.118 -5.513 -11.715 1.00 0.00 N ATOM 639 CA ALA A 49 -12.824 -5.630 -12.990 1.00 0.00 C ATOM 640 C ALA A 49 -12.027 -6.454 -13.997 1.00 0.00 C ATOM 641 O ALA A 49 -11.062 -7.128 -13.637 1.00 0.00 O ATOM 642 CB ALA A 49 -13.132 -4.249 -13.555 1.00 0.00 C ATOM 0 H ALA A 49 -12.601 -5.946 -10.928 1.00 0.00 H new ATOM 0 HA ALA A 49 -13.763 -6.152 -12.804 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -13.658 -4.353 -14.504 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -13.758 -3.700 -12.852 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -12.201 -3.705 -13.714 1.00 0.00 H new ATOM 648 N GLU A 50 -12.442 -6.398 -15.263 1.00 0.00 N ATOM 649 CA GLU A 50 -11.773 -7.141 -16.327 1.00 0.00 C ATOM 650 C GLU A 50 -10.307 -6.744 -16.435 1.00 0.00 C ATOM 651 O GLU A 50 -9.490 -7.477 -16.993 1.00 0.00 O ATOM 652 CB GLU A 50 -12.480 -6.904 -17.665 1.00 0.00 C ATOM 653 CG GLU A 50 -11.965 -7.787 -18.791 1.00 0.00 C ATOM 654 CD GLU A 50 -12.788 -9.048 -18.966 1.00 0.00 C ATOM 655 OE1 GLU A 50 -13.797 -9.000 -19.701 1.00 0.00 O ATOM 656 OE2 GLU A 50 -12.423 -10.082 -18.368 1.00 0.00 O ATOM 0 H GLU A 50 -13.240 -5.844 -15.575 1.00 0.00 H new ATOM 0 HA GLU A 50 -11.822 -8.201 -16.080 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -13.548 -7.078 -17.538 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.359 -5.859 -17.950 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -11.971 -7.222 -19.723 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.929 -8.059 -18.590 1.00 0.00 H new ATOM 663 N GLY A 51 -9.984 -5.581 -15.891 1.00 0.00 N ATOM 664 CA GLY A 51 -8.618 -5.096 -15.923 1.00 0.00 C ATOM 665 C GLY A 51 -8.051 -4.898 -14.532 1.00 0.00 C ATOM 666 O GLY A 51 -8.117 -5.799 -13.695 1.00 0.00 O ATOM 0 H GLY A 51 -10.646 -4.961 -15.425 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.995 -5.803 -16.471 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -8.582 -4.152 -16.467 1.00 0.00 H new ATOM 670 N GLN A 52 -7.498 -3.717 -14.282 1.00 0.00 N ATOM 671 CA GLN A 52 -6.926 -3.407 -12.977 1.00 0.00 C ATOM 672 C GLN A 52 -6.711 -1.904 -12.817 1.00 0.00 C ATOM 673 O GLN A 52 -5.610 -1.399 -13.041 1.00 0.00 O ATOM 674 CB GLN A 52 -5.600 -4.150 -12.785 1.00 0.00 C ATOM 675 CG GLN A 52 -4.768 -4.261 -14.054 1.00 0.00 C ATOM 676 CD GLN A 52 -3.452 -4.983 -13.828 1.00 0.00 C ATOM 677 OE1 GLN A 52 -2.856 -4.779 -12.659 1.00 0.00 O flip ATOM 678 NE2 GLN A 52 -2.976 -5.713 -14.696 1.00 0.00 N flip ATOM 0 H GLN A 52 -7.433 -2.960 -14.963 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.631 -3.736 -12.214 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -5.015 -3.637 -12.022 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.807 -5.152 -12.409 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -5.342 -4.789 -14.815 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -4.568 -3.262 -14.442 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -3.468 -5.842 -15.580 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.089 -6.190 -14.531 1.00 0.00 H new ATOM 687 N CYS A 53 -7.770 -1.198 -12.417 1.00 0.00 N ATOM 688 CA CYS A 53 -7.701 0.248 -12.215 1.00 0.00 C ATOM 689 C CYS A 53 -9.043 0.803 -11.754 1.00 0.00 C ATOM 690 O CYS A 53 -9.955 0.999 -12.557 1.00 0.00 O ATOM 691 CB CYS A 53 -7.261 0.957 -13.497 1.00 0.00 C ATOM 692 SG CYS A 53 -6.053 2.295 -13.229 1.00 0.00 S ATOM 0 H CYS A 53 -8.686 -1.605 -12.227 1.00 0.00 H new ATOM 0 HA CYS A 53 -6.961 0.435 -11.437 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.829 0.222 -14.176 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -8.140 1.369 -13.992 1.00 0.00 H new ATOM 697 N GLN A 54 -9.149 1.060 -10.455 1.00 0.00 N ATOM 698 CA GLN A 54 -10.374 1.602 -9.878 1.00 0.00 C ATOM 699 C GLN A 54 -10.072 2.368 -8.595 1.00 0.00 C ATOM 700 O GLN A 54 -9.343 1.884 -7.730 1.00 0.00 O ATOM 701 CB GLN A 54 -11.374 0.481 -9.595 1.00 0.00 C ATOM 702 CG GLN A 54 -12.824 0.902 -9.773 1.00 0.00 C ATOM 703 CD GLN A 54 -13.280 0.825 -11.217 1.00 0.00 C ATOM 704 OE1 GLN A 54 -12.683 1.438 -12.102 1.00 0.00 O ATOM 705 NE2 GLN A 54 -14.346 0.072 -11.461 1.00 0.00 N ATOM 0 H GLN A 54 -8.400 0.901 -9.781 1.00 0.00 H new ATOM 0 HA GLN A 54 -10.813 2.291 -10.600 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -11.164 -0.358 -10.258 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -11.230 0.125 -8.575 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -13.461 0.265 -9.160 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -12.950 1.922 -9.410 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -14.810 -0.419 -10.696 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -14.701 -0.016 -12.413 1.00 0.00 H new ATOM 714 N LYS A 55 -10.635 3.567 -8.478 1.00 0.00 N ATOM 715 CA LYS A 55 -10.421 4.397 -7.300 1.00 0.00 C ATOM 716 C LYS A 55 -11.718 4.580 -6.518 1.00 0.00 C ATOM 717 O LYS A 55 -12.796 4.218 -6.990 1.00 0.00 O ATOM 718 CB LYS A 55 -9.860 5.760 -7.705 1.00 0.00 C ATOM 719 CG LYS A 55 -8.727 6.239 -6.813 1.00 0.00 C ATOM 720 CD LYS A 55 -8.927 7.685 -6.387 1.00 0.00 C ATOM 721 CE LYS A 55 -8.533 8.650 -7.493 1.00 0.00 C ATOM 722 NZ LYS A 55 -7.177 8.352 -8.034 1.00 0.00 N ATOM 0 H LYS A 55 -11.242 3.984 -9.184 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.700 3.891 -6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.504 5.706 -8.734 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.664 6.496 -7.684 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.664 5.604 -5.930 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -7.779 6.142 -7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -9.971 7.845 -6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.333 7.889 -5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -9.265 8.597 -8.299 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -8.555 9.670 -7.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.777 9.212 -8.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.559 8.029 -7.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.247 7.607 -8.756 1.00 0.00 H new ATOM 736 N LEU A 56 -11.605 5.143 -5.318 1.00 0.00 N ATOM 737 CA LEU A 56 -12.769 5.373 -4.467 1.00 0.00 C ATOM 738 C LEU A 56 -12.738 6.779 -3.875 1.00 0.00 C ATOM 739 O LEU A 56 -11.831 7.562 -4.156 1.00 0.00 O ATOM 740 CB LEU A 56 -12.826 4.335 -3.342 1.00 0.00 C ATOM 741 CG LEU A 56 -11.905 3.125 -3.522 1.00 0.00 C ATOM 742 CD1 LEU A 56 -10.699 3.231 -2.601 1.00 0.00 C ATOM 743 CD2 LEU A 56 -12.664 1.834 -3.262 1.00 0.00 C ATOM 0 H LEU A 56 -10.720 5.448 -4.913 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.662 5.274 -5.084 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -12.573 4.827 -2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -13.852 3.979 -3.249 1.00 0.00 H new ATOM 0 HG LEU A 56 -11.550 3.113 -4.553 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -10.056 2.363 -2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -10.141 4.138 -2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -11.035 3.269 -1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -11.994 0.985 -3.395 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -13.048 1.837 -2.242 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.495 1.753 -3.963 1.00 0.00 H new