USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 325 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 Set 1.1: A 25 CYS SG : rot -160:sc= -2.66! USER MOD Set 1.2: A 36 CYS SG : rot 124:sc= -2.64! USER MOD Set 2.1: A 8 CYS SG : rot 73:sc= -4.69! USER MOD Set 2.2: A 31 CYS SG : rot 74:sc= -10.7! USER MOD Set 3.1: A 4 CYS SG : rot 157:sc= -4.51! USER MOD Set 3.2: A 17 CYS SG : rot -103:sc= -8.23! USER MOD Single : A 7 SER OG : rot 180:sc= -0.173 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 143:sc= -0.49 (180deg=-2.2!) USER MOD Single : A 18 LYS NZ :NH3+ 142:sc= 1.09 (180deg=0.256) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= -0.0108 (180deg=-0.0848) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 110:sc= 0.859 USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= -0.012 (180deg=-0.131) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0219) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 3.390 -3.137 -1.973 1.00 63.11 N ATOM 23 CA PHE A 2 4.655 -2.445 -2.088 1.00 21.04 C ATOM 24 C PHE A 2 5.465 -3.046 -3.227 1.00 74.32 C ATOM 25 O PHE A 2 5.853 -4.216 -3.187 1.00 3.52 O ATOM 26 CB PHE A 2 5.454 -2.400 -0.749 1.00 74.31 C ATOM 27 CG PHE A 2 5.731 -3.729 -0.062 1.00 63.14 C ATOM 28 CD1 PHE A 2 6.883 -4.455 -0.327 1.00 61.02 C ATOM 29 CD2 PHE A 2 4.849 -4.226 0.869 1.00 21.43 C ATOM 30 CE1 PHE A 2 7.135 -5.651 0.325 1.00 51.15 C ATOM 31 CE2 PHE A 2 5.091 -5.414 1.517 1.00 31.31 C ATOM 32 CZ PHE A 2 6.236 -6.128 1.245 1.00 21.04 C ATOM 0 HA PHE A 2 4.445 -1.401 -2.322 1.00 21.04 H new ATOM 0 HB2 PHE A 2 6.410 -1.913 -0.942 1.00 74.31 H new ATOM 0 HB3 PHE A 2 4.908 -1.765 -0.051 1.00 74.31 H new ATOM 0 HD1 PHE A 2 7.593 -4.083 -1.051 1.00 61.02 H new ATOM 0 HD2 PHE A 2 3.950 -3.673 1.095 1.00 21.43 H new ATOM 0 HE1 PHE A 2 8.036 -6.206 0.110 1.00 51.15 H new ATOM 0 HE2 PHE A 2 4.382 -5.788 2.241 1.00 31.31 H new ATOM 0 HZ PHE A 2 6.426 -7.061 1.754 1.00 21.04 H new ATOM 42 N GLU A 3 5.645 -2.284 -4.265 1.00 61.31 N ATOM 43 CA GLU A 3 6.385 -2.747 -5.386 1.00 12.00 C ATOM 44 C GLU A 3 7.637 -1.920 -5.517 1.00 65.02 C ATOM 45 O GLU A 3 7.605 -0.686 -5.389 1.00 71.24 O ATOM 46 CB GLU A 3 5.555 -2.714 -6.668 1.00 3.40 C ATOM 47 CG GLU A 3 5.653 -4.008 -7.485 1.00 64.01 C ATOM 48 CD GLU A 3 7.067 -4.362 -7.903 1.00 43.24 C ATOM 49 OE1 GLU A 3 7.807 -4.998 -7.114 1.00 61.05 O ATOM 50 OE2 GLU A 3 7.465 -4.026 -9.035 1.00 21.44 O ATOM 0 H GLU A 3 5.284 -1.334 -4.352 1.00 61.31 H new ATOM 0 HA GLU A 3 6.656 -3.791 -5.226 1.00 12.00 H new ATOM 0 HB2 GLU A 3 4.511 -2.531 -6.413 1.00 3.40 H new ATOM 0 HB3 GLU A 3 5.883 -1.877 -7.284 1.00 3.40 H new ATOM 0 HG2 GLU A 3 5.241 -4.829 -6.898 1.00 64.01 H new ATOM 0 HG3 GLU A 3 5.034 -3.911 -8.377 1.00 64.01 H new ATOM 57 N CYS A 4 8.720 -2.588 -5.765 1.00 74.35 N ATOM 58 CA CYS A 4 10.032 -1.986 -5.814 1.00 62.05 C ATOM 59 C CYS A 4 10.853 -2.850 -6.773 1.00 42.03 C ATOM 60 O CYS A 4 10.290 -3.629 -7.528 1.00 41.22 O ATOM 61 CB CYS A 4 10.685 -2.023 -4.404 1.00 1.53 C ATOM 62 SG CYS A 4 9.568 -1.692 -3.008 1.00 34.14 S ATOM 0 H CYS A 4 8.725 -3.592 -5.945 1.00 74.35 H new ATOM 0 HA CYS A 4 9.982 -0.947 -6.139 1.00 62.05 H new ATOM 0 HB2 CYS A 4 11.137 -3.004 -4.259 1.00 1.53 H new ATOM 0 HB3 CYS A 4 11.494 -1.293 -4.379 1.00 1.53 H new ATOM 0 HG CYS A 4 10.059 -2.219 -1.925 1.00 34.14 H new ATOM 68 N VAL A 5 12.145 -2.784 -6.700 1.00 64.10 N ATOM 69 CA VAL A 5 12.982 -3.577 -7.575 1.00 34.34 C ATOM 70 C VAL A 5 13.851 -4.415 -6.705 1.00 23.41 C ATOM 71 O VAL A 5 14.818 -3.917 -6.146 1.00 33.22 O ATOM 72 CB VAL A 5 13.889 -2.716 -8.489 1.00 60.14 C ATOM 73 CG1 VAL A 5 14.653 -3.597 -9.460 1.00 62.34 C ATOM 74 CG2 VAL A 5 13.088 -1.685 -9.242 1.00 14.05 C ATOM 0 H VAL A 5 12.654 -2.191 -6.045 1.00 64.10 H new ATOM 0 HA VAL A 5 12.338 -4.166 -8.228 1.00 34.34 H new ATOM 0 HB VAL A 5 14.601 -2.191 -7.852 1.00 60.14 H new ATOM 0 HG11 VAL A 5 15.285 -2.976 -10.095 1.00 62.34 H new ATOM 0 HG12 VAL A 5 15.275 -4.298 -8.903 1.00 62.34 H new ATOM 0 HG13 VAL A 5 13.948 -4.151 -10.081 1.00 62.34 H new ATOM 0 HG21 VAL A 5 13.754 -1.097 -9.874 1.00 14.05 H new ATOM 0 HG22 VAL A 5 12.345 -2.184 -9.863 1.00 14.05 H new ATOM 0 HG23 VAL A 5 12.585 -1.026 -8.534 1.00 14.05 H new ATOM 84 N PHE A 6 13.547 -5.678 -6.586 1.00 71.44 N ATOM 85 CA PHE A 6 14.252 -6.478 -5.649 1.00 61.32 C ATOM 86 C PHE A 6 15.405 -7.152 -6.316 1.00 34.34 C ATOM 87 O PHE A 6 15.415 -8.361 -6.544 1.00 45.24 O ATOM 88 CB PHE A 6 13.379 -7.489 -4.938 1.00 3.12 C ATOM 89 CG PHE A 6 13.962 -7.968 -3.621 1.00 13.52 C ATOM 90 CD1 PHE A 6 14.888 -9.005 -3.568 1.00 44.41 C ATOM 91 CD2 PHE A 6 13.562 -7.376 -2.432 1.00 54.11 C ATOM 92 CE1 PHE A 6 15.398 -9.438 -2.360 1.00 55.31 C ATOM 93 CE2 PHE A 6 14.060 -7.805 -1.217 1.00 61.21 C ATOM 94 CZ PHE A 6 14.983 -8.842 -1.183 1.00 41.43 C ATOM 0 H PHE A 6 12.826 -6.161 -7.121 1.00 71.44 H new ATOM 0 HA PHE A 6 14.618 -5.803 -4.875 1.00 61.32 H new ATOM 0 HB2 PHE A 6 12.400 -7.047 -4.754 1.00 3.12 H new ATOM 0 HB3 PHE A 6 13.224 -8.347 -5.592 1.00 3.12 H new ATOM 0 HD1 PHE A 6 15.212 -9.477 -4.483 1.00 44.41 H new ATOM 0 HD2 PHE A 6 12.849 -6.565 -2.457 1.00 54.11 H new ATOM 0 HE1 PHE A 6 16.120 -10.241 -2.334 1.00 55.31 H new ATOM 0 HE2 PHE A 6 13.734 -7.337 -0.300 1.00 61.21 H new ATOM 0 HZ PHE A 6 15.377 -9.183 -0.237 1.00 41.43 H new ATOM 104 N SER A 7 16.301 -6.350 -6.743 1.00 43.44 N ATOM 105 CA SER A 7 17.561 -6.836 -7.209 1.00 54.41 C ATOM 106 C SER A 7 18.547 -6.740 -6.039 1.00 42.13 C ATOM 107 O SER A 7 19.734 -7.005 -6.157 1.00 54.43 O ATOM 108 CB SER A 7 17.994 -6.018 -8.405 1.00 42.20 C ATOM 109 OG SER A 7 16.946 -6.000 -9.367 1.00 35.43 O ATOM 0 H SER A 7 16.193 -5.337 -6.784 1.00 43.44 H new ATOM 0 HA SER A 7 17.509 -7.874 -7.537 1.00 54.41 H new ATOM 0 HB2 SER A 7 18.237 -5.001 -8.096 1.00 42.20 H new ATOM 0 HB3 SER A 7 18.898 -6.443 -8.843 1.00 42.20 H new ATOM 0 HG SER A 7 17.223 -5.469 -10.143 1.00 35.43 H new ATOM 115 N CYS A 8 17.991 -6.320 -4.905 1.00 10.21 N ATOM 116 CA CYS A 8 18.637 -6.197 -3.595 1.00 30.33 C ATOM 117 C CYS A 8 19.886 -5.287 -3.605 1.00 11.23 C ATOM 118 O CYS A 8 20.665 -5.235 -2.647 1.00 33.02 O ATOM 119 CB CYS A 8 18.870 -7.583 -2.948 1.00 4.21 C ATOM 120 SG CYS A 8 19.254 -7.527 -1.175 1.00 1.30 S ATOM 0 H CYS A 8 17.012 -6.037 -4.872 1.00 10.21 H new ATOM 0 HA CYS A 8 17.938 -5.670 -2.945 1.00 30.33 H new ATOM 0 HB2 CYS A 8 17.979 -8.194 -3.095 1.00 4.21 H new ATOM 0 HB3 CYS A 8 19.688 -8.081 -3.469 1.00 4.21 H new ATOM 0 HG CYS A 8 18.181 -7.220 -0.508 1.00 1.30 H new ATOM 126 N ASP A 9 20.039 -4.553 -4.687 1.00 52.13 N ATOM 127 CA ASP A 9 21.056 -3.534 -4.789 1.00 42.24 C ATOM 128 C ASP A 9 20.616 -2.443 -3.934 1.00 43.55 C ATOM 129 O ASP A 9 19.513 -1.938 -4.127 1.00 53.33 O ATOM 130 CB ASP A 9 21.112 -2.939 -6.163 1.00 24.13 C ATOM 131 CG ASP A 9 21.480 -3.911 -7.245 1.00 42.31 C ATOM 132 OD1 ASP A 9 22.665 -4.295 -7.342 1.00 31.30 O ATOM 133 OD2 ASP A 9 20.611 -4.293 -8.032 1.00 64.25 O ATOM 0 H ASP A 9 19.459 -4.648 -5.521 1.00 52.13 H new ATOM 0 HA ASP A 9 22.020 -3.973 -4.532 1.00 42.24 H new ATOM 0 HB2 ASP A 9 20.140 -2.504 -6.397 1.00 24.13 H new ATOM 0 HB3 ASP A 9 21.835 -2.123 -6.163 1.00 24.13 H new ATOM 138 N ILE A 10 21.432 -2.021 -3.066 1.00 4.33 N ATOM 139 CA ILE A 10 21.067 -0.995 -2.161 1.00 61.21 C ATOM 140 C ILE A 10 21.322 0.385 -2.796 1.00 0.13 C ATOM 141 O ILE A 10 22.234 1.141 -2.453 1.00 61.40 O ATOM 142 CB ILE A 10 21.680 -1.213 -0.755 1.00 41.33 C ATOM 143 CG1 ILE A 10 21.326 -0.079 0.196 1.00 62.14 C ATOM 144 CG2 ILE A 10 23.176 -1.463 -0.837 1.00 63.51 C ATOM 145 CD1 ILE A 10 21.729 -0.332 1.626 1.00 51.32 C ATOM 0 H ILE A 10 22.383 -2.372 -2.952 1.00 4.33 H new ATOM 0 HA ILE A 10 19.994 -1.035 -1.973 1.00 61.21 H new ATOM 0 HB ILE A 10 21.234 -2.114 -0.334 1.00 41.33 H new ATOM 0 HG12 ILE A 10 21.807 0.836 -0.150 1.00 62.14 H new ATOM 0 HG13 ILE A 10 20.250 0.092 0.157 1.00 62.14 H new ATOM 0 HG21 ILE A 10 23.576 -1.612 0.166 1.00 63.51 H new ATOM 0 HG22 ILE A 10 23.364 -2.353 -1.438 1.00 63.51 H new ATOM 0 HG23 ILE A 10 23.664 -0.604 -1.298 1.00 63.51 H new ATOM 0 HD11 ILE A 10 21.443 0.521 2.241 1.00 51.32 H new ATOM 0 HD12 ILE A 10 21.228 -1.228 1.992 1.00 51.32 H new ATOM 0 HD13 ILE A 10 22.809 -0.473 1.680 1.00 51.32 H new ATOM 157 N LYS A 11 20.526 0.608 -3.811 1.00 75.20 N ATOM 158 CA LYS A 11 20.499 1.771 -4.670 1.00 51.13 C ATOM 159 C LYS A 11 19.073 1.870 -5.159 1.00 75.01 C ATOM 160 O LYS A 11 18.391 2.876 -4.975 1.00 43.25 O ATOM 161 CB LYS A 11 21.419 1.579 -5.896 1.00 3.43 C ATOM 162 CG LYS A 11 22.886 1.375 -5.580 1.00 2.22 C ATOM 163 CD LYS A 11 23.670 1.064 -6.832 1.00 61.45 C ATOM 164 CE LYS A 11 25.121 0.785 -6.514 1.00 64.31 C ATOM 165 NZ LYS A 11 25.885 0.388 -7.715 1.00 72.35 N ATOM 0 H LYS A 11 19.820 -0.076 -4.083 1.00 75.20 H new ATOM 0 HA LYS A 11 20.837 2.657 -4.133 1.00 51.13 H new ATOM 0 HB2 LYS A 11 21.064 0.719 -6.465 1.00 3.43 H new ATOM 0 HB3 LYS A 11 21.322 2.451 -6.543 1.00 3.43 H new ATOM 0 HG2 LYS A 11 23.288 2.271 -5.108 1.00 2.22 H new ATOM 0 HG3 LYS A 11 22.998 0.560 -4.865 1.00 2.22 H new ATOM 0 HD2 LYS A 11 23.232 0.201 -7.333 1.00 61.45 H new ATOM 0 HD3 LYS A 11 23.602 1.903 -7.525 1.00 61.45 H new ATOM 0 HE2 LYS A 11 25.573 1.674 -6.074 1.00 64.31 H new ATOM 0 HE3 LYS A 11 25.183 -0.007 -5.767 1.00 64.31 H new ATOM 0 HZ1 LYS A 11 26.875 0.206 -7.452 1.00 72.35 H new ATOM 0 HZ2 LYS A 11 25.470 -0.475 -8.121 1.00 72.35 H new ATOM 0 HZ3 LYS A 11 25.849 1.153 -8.418 1.00 72.35 H new ATOM 179 N LYS A 12 18.631 0.781 -5.776 1.00 35.14 N ATOM 180 CA LYS A 12 17.260 0.623 -6.217 1.00 12.44 C ATOM 181 C LYS A 12 16.450 0.046 -5.072 1.00 1.41 C ATOM 182 O LYS A 12 15.414 0.600 -4.675 1.00 72.11 O ATOM 183 CB LYS A 12 17.189 -0.228 -7.508 1.00 71.21 C ATOM 184 CG LYS A 12 18.052 -1.487 -7.518 1.00 1.25 C ATOM 185 CD LYS A 12 18.055 -2.170 -8.889 1.00 22.54 C ATOM 186 CE LYS A 12 18.561 -1.226 -9.978 1.00 22.22 C ATOM 187 NZ LYS A 12 18.710 -1.876 -11.292 1.00 70.20 N ATOM 0 H LYS A 12 19.224 -0.022 -5.984 1.00 35.14 H new ATOM 0 HA LYS A 12 16.829 1.589 -6.482 1.00 12.44 H new ATOM 0 HB2 LYS A 12 16.152 -0.519 -7.673 1.00 71.21 H new ATOM 0 HB3 LYS A 12 17.482 0.398 -8.351 1.00 71.21 H new ATOM 0 HG2 LYS A 12 19.074 -1.228 -7.240 1.00 1.25 H new ATOM 0 HG3 LYS A 12 17.684 -2.185 -6.766 1.00 1.25 H new ATOM 0 HD2 LYS A 12 18.685 -3.059 -8.854 1.00 22.54 H new ATOM 0 HD3 LYS A 12 17.047 -2.504 -9.134 1.00 22.54 H new ATOM 0 HE2 LYS A 12 17.871 -0.388 -10.072 1.00 22.22 H new ATOM 0 HE3 LYS A 12 19.523 -0.814 -9.673 1.00 22.22 H new ATOM 0 HZ1 LYS A 12 19.056 -1.182 -11.985 1.00 70.20 H new ATOM 0 HZ2 LYS A 12 19.390 -2.659 -11.217 1.00 70.20 H new ATOM 0 HZ3 LYS A 12 17.789 -2.246 -11.603 1.00 70.20 H new ATOM 201 N GLU A 13 16.944 -1.035 -4.522 1.00 1.11 N ATOM 202 CA GLU A 13 16.441 -1.566 -3.334 1.00 13.14 C ATOM 203 C GLU A 13 17.197 -0.879 -2.172 1.00 41.24 C ATOM 204 O GLU A 13 18.035 0.012 -2.410 1.00 63.33 O ATOM 205 CB GLU A 13 16.646 -3.080 -3.316 1.00 2.45 C ATOM 206 CG GLU A 13 15.348 -3.849 -3.141 1.00 5.11 C ATOM 207 CD GLU A 13 14.734 -3.668 -1.775 1.00 53.03 C ATOM 208 OE1 GLU A 13 14.585 -2.526 -1.329 1.00 4.34 O ATOM 209 OE2 GLU A 13 14.421 -4.664 -1.136 1.00 65.24 O ATOM 0 H GLU A 13 17.723 -1.562 -4.916 1.00 1.11 H new ATOM 0 HA GLU A 13 15.370 -1.385 -3.237 1.00 13.14 H new ATOM 0 HB2 GLU A 13 17.123 -3.388 -4.246 1.00 2.45 H new ATOM 0 HB3 GLU A 13 17.329 -3.340 -2.507 1.00 2.45 H new ATOM 0 HG2 GLU A 13 14.635 -3.525 -3.899 1.00 5.11 H new ATOM 0 HG3 GLU A 13 15.535 -4.909 -3.312 1.00 5.11 H new ATOM 216 N GLY A 14 16.915 -1.240 -0.977 1.00 5.42 N ATOM 217 CA GLY A 14 17.592 -0.659 0.151 1.00 24.22 C ATOM 218 C GLY A 14 16.583 -0.087 1.075 1.00 51.15 C ATOM 219 O GLY A 14 16.685 1.076 1.500 1.00 35.12 O ATOM 0 H GLY A 14 16.214 -1.942 -0.739 1.00 5.42 H new ATOM 0 HA2 GLY A 14 18.187 -1.415 0.664 1.00 24.22 H new ATOM 0 HA3 GLY A 14 18.281 0.117 -0.182 1.00 24.22 H new ATOM 223 N LYS A 15 15.637 -0.926 1.412 1.00 3.34 N ATOM 224 CA LYS A 15 14.408 -0.576 2.115 1.00 32.24 C ATOM 225 C LYS A 15 13.538 -1.841 2.164 1.00 44.33 C ATOM 226 O LYS A 15 13.893 -2.818 1.530 1.00 22.30 O ATOM 227 CB LYS A 15 13.682 0.608 1.375 1.00 45.54 C ATOM 228 CG LYS A 15 13.435 0.384 -0.121 1.00 52.01 C ATOM 229 CD LYS A 15 12.937 1.641 -0.872 1.00 42.11 C ATOM 230 CE LYS A 15 11.463 2.012 -0.610 1.00 62.31 C ATOM 231 NZ LYS A 15 11.180 2.436 0.778 1.00 3.14 N ATOM 0 H LYS A 15 15.696 -1.922 1.198 1.00 3.34 H new ATOM 0 HA LYS A 15 14.612 -0.233 3.129 1.00 32.24 H new ATOM 0 HB2 LYS A 15 12.724 0.788 1.863 1.00 45.54 H new ATOM 0 HB3 LYS A 15 14.277 1.513 1.498 1.00 45.54 H new ATOM 0 HG2 LYS A 15 14.360 0.040 -0.584 1.00 52.01 H new ATOM 0 HG3 LYS A 15 12.702 -0.413 -0.242 1.00 52.01 H new ATOM 0 HD2 LYS A 15 13.565 2.487 -0.591 1.00 42.11 H new ATOM 0 HD3 LYS A 15 13.073 1.485 -1.942 1.00 42.11 H new ATOM 0 HE2 LYS A 15 11.177 2.816 -1.289 1.00 62.31 H new ATOM 0 HE3 LYS A 15 10.836 1.153 -0.850 1.00 62.31 H new ATOM 0 HZ1 LYS A 15 10.475 3.200 0.771 1.00 3.14 H new ATOM 0 HZ2 LYS A 15 10.810 1.629 1.319 1.00 3.14 H new ATOM 0 HZ3 LYS A 15 12.056 2.778 1.222 1.00 3.14 H new ATOM 245 N PRO A 16 12.444 -1.888 2.961 1.00 52.11 N ATOM 246 CA PRO A 16 11.581 -3.073 3.013 1.00 45.02 C ATOM 247 C PRO A 16 10.777 -3.269 1.745 1.00 44.40 C ATOM 248 O PRO A 16 9.764 -2.579 1.509 1.00 72.24 O ATOM 249 CB PRO A 16 10.645 -2.836 4.197 1.00 43.22 C ATOM 250 CG PRO A 16 11.063 -1.542 4.830 1.00 4.35 C ATOM 251 CD PRO A 16 11.986 -0.833 3.878 1.00 25.31 C ATOM 0 HA PRO A 16 12.182 -3.976 3.119 1.00 45.02 H new ATOM 0 HB2 PRO A 16 9.608 -2.787 3.866 1.00 43.22 H new ATOM 0 HB3 PRO A 16 10.712 -3.655 4.913 1.00 43.22 H new ATOM 0 HG2 PRO A 16 10.191 -0.925 5.046 1.00 4.35 H new ATOM 0 HG3 PRO A 16 11.565 -1.727 5.780 1.00 4.35 H new ATOM 0 HD2 PRO A 16 11.469 -0.037 3.342 1.00 25.31 H new ATOM 0 HD3 PRO A 16 12.822 -0.372 4.404 1.00 25.31 H new ATOM 259 N CYS A 17 11.219 -4.170 0.932 1.00 51.23 N ATOM 260 CA CYS A 17 10.553 -4.454 -0.279 1.00 23.23 C ATOM 261 C CYS A 17 10.237 -5.945 -0.377 1.00 23.15 C ATOM 262 O CYS A 17 10.144 -6.650 0.652 1.00 34.54 O ATOM 263 CB CYS A 17 11.362 -3.953 -1.460 1.00 70.23 C ATOM 264 SG CYS A 17 11.753 -2.202 -1.381 1.00 53.22 S ATOM 0 H CYS A 17 12.057 -4.728 1.097 1.00 51.23 H new ATOM 0 HA CYS A 17 9.601 -3.924 -0.297 1.00 23.23 H new ATOM 0 HB2 CYS A 17 12.291 -4.521 -1.519 1.00 70.23 H new ATOM 0 HB3 CYS A 17 10.808 -4.151 -2.378 1.00 70.23 H new ATOM 0 HG CYS A 17 10.966 -1.545 -2.181 1.00 53.22 H new ATOM 270 N LYS A 18 10.069 -6.423 -1.585 1.00 31.45 N ATOM 271 CA LYS A 18 9.521 -7.736 -1.819 1.00 13.22 C ATOM 272 C LYS A 18 10.505 -8.678 -2.498 1.00 21.33 C ATOM 273 O LYS A 18 10.754 -8.574 -3.705 1.00 54.02 O ATOM 274 CB LYS A 18 8.169 -7.645 -2.542 1.00 44.31 C ATOM 275 CG LYS A 18 8.119 -7.057 -3.944 1.00 52.34 C ATOM 276 CD LYS A 18 8.701 -5.638 -4.087 1.00 61.23 C ATOM 277 CE LYS A 18 10.097 -5.672 -4.708 1.00 64.12 C ATOM 278 NZ LYS A 18 10.021 -6.208 -6.077 1.00 44.50 N ATOM 0 H LYS A 18 10.309 -5.912 -2.435 1.00 31.45 H new ATOM 0 HA LYS A 18 9.332 -8.189 -0.846 1.00 13.22 H new ATOM 0 HB2 LYS A 18 7.755 -8.652 -2.593 1.00 44.31 H new ATOM 0 HB3 LYS A 18 7.500 -7.056 -1.915 1.00 44.31 H new ATOM 0 HG2 LYS A 18 8.659 -7.722 -4.618 1.00 52.34 H new ATOM 0 HG3 LYS A 18 7.081 -7.041 -4.276 1.00 52.34 H new ATOM 0 HD2 LYS A 18 8.040 -5.032 -4.706 1.00 61.23 H new ATOM 0 HD3 LYS A 18 8.747 -5.161 -3.108 1.00 61.23 H new ATOM 0 HE2 LYS A 18 10.523 -4.669 -4.724 1.00 64.12 H new ATOM 0 HE3 LYS A 18 10.760 -6.290 -4.102 1.00 64.12 H new ATOM 0 HZ1 LYS A 18 10.686 -5.693 -6.689 1.00 44.50 H new ATOM 0 HZ2 LYS A 18 10.269 -7.218 -6.069 1.00 44.50 H new ATOM 0 HZ3 LYS A 18 9.054 -6.092 -6.442 1.00 44.50 H new ATOM 292 N PRO A 19 11.115 -9.576 -1.706 1.00 63.32 N ATOM 293 CA PRO A 19 12.165 -10.494 -2.162 1.00 34.40 C ATOM 294 C PRO A 19 11.781 -11.376 -3.328 1.00 13.13 C ATOM 295 O PRO A 19 10.682 -11.929 -3.383 1.00 32.53 O ATOM 296 CB PRO A 19 12.455 -11.339 -0.935 1.00 33.45 C ATOM 297 CG PRO A 19 12.044 -10.487 0.204 1.00 3.43 C ATOM 298 CD PRO A 19 10.835 -9.767 -0.268 1.00 54.22 C ATOM 0 HA PRO A 19 13.017 -9.931 -2.543 1.00 34.40 H new ATOM 0 HB2 PRO A 19 11.895 -12.274 -0.955 1.00 33.45 H new ATOM 0 HB3 PRO A 19 13.511 -11.602 -0.874 1.00 33.45 H new ATOM 0 HG2 PRO A 19 11.825 -11.088 1.087 1.00 3.43 H new ATOM 0 HG3 PRO A 19 12.835 -9.790 0.481 1.00 3.43 H new ATOM 0 HD2 PRO A 19 9.928 -10.349 -0.105 1.00 54.22 H new ATOM 0 HD3 PRO A 19 10.701 -8.817 0.249 1.00 54.22 H new ATOM 306 N LYS A 20 12.697 -11.485 -4.254 1.00 11.11 N ATOM 307 CA LYS A 20 12.563 -12.319 -5.404 1.00 2.34 C ATOM 308 C LYS A 20 13.752 -13.234 -5.435 1.00 12.14 C ATOM 309 O LYS A 20 14.895 -12.772 -5.368 1.00 21.31 O ATOM 310 CB LYS A 20 12.501 -11.478 -6.675 1.00 10.12 C ATOM 311 CG LYS A 20 11.286 -10.569 -6.745 1.00 53.34 C ATOM 312 CD LYS A 20 11.260 -9.739 -8.016 1.00 10.34 C ATOM 313 CE LYS A 20 11.159 -10.590 -9.277 1.00 23.33 C ATOM 314 NZ LYS A 20 9.927 -11.414 -9.319 1.00 32.24 N ATOM 0 H LYS A 20 13.581 -10.978 -4.221 1.00 11.11 H new ATOM 0 HA LYS A 20 11.639 -12.894 -5.352 1.00 2.34 H new ATOM 0 HB2 LYS A 20 13.403 -10.870 -6.743 1.00 10.12 H new ATOM 0 HB3 LYS A 20 12.498 -12.142 -7.540 1.00 10.12 H new ATOM 0 HG2 LYS A 20 10.380 -11.172 -6.689 1.00 53.34 H new ATOM 0 HG3 LYS A 20 11.281 -9.906 -5.880 1.00 53.34 H new ATOM 0 HD2 LYS A 20 10.415 -9.052 -7.978 1.00 10.34 H new ATOM 0 HD3 LYS A 20 12.163 -9.131 -8.065 1.00 10.34 H new ATOM 0 HE2 LYS A 20 11.185 -9.940 -10.151 1.00 23.33 H new ATOM 0 HE3 LYS A 20 12.029 -11.243 -9.339 1.00 23.33 H new ATOM 0 HZ1 LYS A 20 9.843 -11.866 -10.252 1.00 32.24 H new ATOM 0 HZ2 LYS A 20 9.974 -12.147 -8.582 1.00 32.24 H new ATOM 0 HZ3 LYS A 20 9.098 -10.808 -9.152 1.00 32.24 H new ATOM 328 N GLY A 21 13.491 -14.513 -5.440 1.00 54.40 N ATOM 329 CA GLY A 21 14.547 -15.497 -5.421 1.00 30.24 C ATOM 330 C GLY A 21 14.739 -16.024 -4.021 1.00 61.33 C ATOM 331 O GLY A 21 15.202 -17.150 -3.810 1.00 41.14 O ATOM 0 H GLY A 21 12.549 -14.904 -5.457 1.00 54.40 H new ATOM 0 HA2 GLY A 21 14.303 -16.317 -6.096 1.00 30.24 H new ATOM 0 HA3 GLY A 21 15.475 -15.053 -5.781 1.00 30.24 H new ATOM 335 N GLU A 22 14.356 -15.218 -3.070 1.00 4.44 N ATOM 336 CA GLU A 22 14.431 -15.559 -1.677 1.00 12.24 C ATOM 337 C GLU A 22 13.185 -16.311 -1.290 1.00 51.34 C ATOM 338 O GLU A 22 12.107 -16.051 -1.828 1.00 51.22 O ATOM 339 CB GLU A 22 14.501 -14.304 -0.829 1.00 12.30 C ATOM 340 CG GLU A 22 15.710 -13.420 -1.070 1.00 53.05 C ATOM 341 CD GLU A 22 16.999 -14.097 -0.699 1.00 42.01 C ATOM 342 OE1 GLU A 22 17.249 -14.327 0.504 1.00 15.23 O ATOM 343 OE2 GLU A 22 17.803 -14.388 -1.599 1.00 64.13 O ATOM 0 H GLU A 22 13.976 -14.288 -3.245 1.00 4.44 H new ATOM 0 HA GLU A 22 15.323 -16.164 -1.513 1.00 12.24 H new ATOM 0 HB2 GLU A 22 13.601 -13.715 -1.007 1.00 12.30 H new ATOM 0 HB3 GLU A 22 14.489 -14.595 0.221 1.00 12.30 H new ATOM 0 HG2 GLU A 22 15.743 -13.133 -2.121 1.00 53.05 H new ATOM 0 HG3 GLU A 22 15.606 -12.502 -0.492 1.00 53.05 H new ATOM 350 N LYS A 23 13.322 -17.234 -0.392 1.00 35.00 N ATOM 351 CA LYS A 23 12.184 -17.960 0.107 1.00 42.24 C ATOM 352 C LYS A 23 12.042 -17.686 1.599 1.00 33.51 C ATOM 353 O LYS A 23 10.930 -17.596 2.134 1.00 62.03 O ATOM 354 CB LYS A 23 12.338 -19.464 -0.177 1.00 63.01 C ATOM 355 CG LYS A 23 11.111 -20.313 0.137 1.00 11.04 C ATOM 356 CD LYS A 23 9.921 -19.904 -0.724 1.00 62.44 C ATOM 357 CE LYS A 23 10.148 -20.177 -2.214 1.00 14.35 C ATOM 358 NZ LYS A 23 9.032 -19.677 -3.051 1.00 63.23 N ATOM 0 H LYS A 23 14.215 -17.509 0.017 1.00 35.00 H new ATOM 0 HA LYS A 23 11.279 -17.627 -0.401 1.00 42.24 H new ATOM 0 HB2 LYS A 23 12.591 -19.595 -1.229 1.00 63.01 H new ATOM 0 HB3 LYS A 23 13.180 -19.843 0.403 1.00 63.01 H new ATOM 0 HG2 LYS A 23 11.341 -21.365 -0.032 1.00 11.04 H new ATOM 0 HG3 LYS A 23 10.853 -20.208 1.191 1.00 11.04 H new ATOM 0 HD2 LYS A 23 9.034 -20.443 -0.391 1.00 62.44 H new ATOM 0 HD3 LYS A 23 9.721 -18.842 -0.580 1.00 62.44 H new ATOM 0 HE2 LYS A 23 11.078 -19.704 -2.531 1.00 14.35 H new ATOM 0 HE3 LYS A 23 10.266 -21.249 -2.371 1.00 14.35 H new ATOM 0 HZ1 LYS A 23 9.229 -19.883 -4.051 1.00 63.23 H new ATOM 0 HZ2 LYS A 23 8.148 -20.146 -2.768 1.00 63.23 H new ATOM 0 HZ3 LYS A 23 8.935 -18.650 -2.922 1.00 63.23 H new ATOM 372 N LYS A 24 13.174 -17.481 2.250 1.00 14.53 N ATOM 373 CA LYS A 24 13.203 -17.201 3.678 1.00 11.42 C ATOM 374 C LYS A 24 12.863 -15.751 3.881 1.00 41.25 C ATOM 375 O LYS A 24 12.118 -15.388 4.795 1.00 20.53 O ATOM 376 CB LYS A 24 14.580 -17.496 4.278 1.00 11.23 C ATOM 377 CG LYS A 24 15.063 -18.914 4.059 1.00 75.13 C ATOM 378 CD LYS A 24 16.430 -19.121 4.666 1.00 1.03 C ATOM 379 CE LYS A 24 16.936 -20.528 4.411 1.00 2.42 C ATOM 380 NZ LYS A 24 18.285 -20.736 4.977 1.00 62.02 N ATOM 0 H LYS A 24 14.093 -17.503 1.809 1.00 14.53 H new ATOM 0 HA LYS A 24 12.479 -17.843 4.181 1.00 11.42 H new ATOM 0 HB2 LYS A 24 15.306 -16.806 3.848 1.00 11.23 H new ATOM 0 HB3 LYS A 24 14.547 -17.297 5.349 1.00 11.23 H new ATOM 0 HG2 LYS A 24 14.355 -19.615 4.501 1.00 75.13 H new ATOM 0 HG3 LYS A 24 15.099 -19.129 2.991 1.00 75.13 H new ATOM 0 HD2 LYS A 24 17.130 -18.398 4.247 1.00 1.03 H new ATOM 0 HD3 LYS A 24 16.386 -18.936 5.739 1.00 1.03 H new ATOM 0 HE2 LYS A 24 16.244 -21.248 4.847 1.00 2.42 H new ATOM 0 HE3 LYS A 24 16.959 -20.717 3.338 1.00 2.42 H new ATOM 0 HZ1 LYS A 24 18.597 -21.709 4.783 1.00 62.02 H new ATOM 0 HZ2 LYS A 24 18.951 -20.066 4.542 1.00 62.02 H new ATOM 0 HZ3 LYS A 24 18.258 -20.580 6.005 1.00 62.02 H new ATOM 394 N CYS A 25 13.407 -14.924 3.025 1.00 32.12 N ATOM 395 CA CYS A 25 13.084 -13.538 3.022 1.00 31.14 C ATOM 396 C CYS A 25 11.740 -13.385 2.308 1.00 3.34 C ATOM 397 O CYS A 25 11.670 -13.465 1.093 1.00 73.30 O ATOM 398 CB CYS A 25 14.208 -12.716 2.329 1.00 23.15 C ATOM 399 SG CYS A 25 15.851 -13.025 3.011 1.00 51.53 S ATOM 0 H CYS A 25 14.085 -15.202 2.315 1.00 32.12 H new ATOM 0 HA CYS A 25 13.005 -13.152 4.038 1.00 31.14 H new ATOM 0 HB2 CYS A 25 14.215 -12.951 1.265 1.00 23.15 H new ATOM 0 HB3 CYS A 25 13.979 -11.654 2.420 1.00 23.15 H new ATOM 0 HG CYS A 25 16.640 -12.038 2.706 1.00 51.53 H new ATOM 405 N THR A 26 10.676 -13.294 3.079 1.00 54.33 N ATOM 406 CA THR A 26 9.329 -13.152 2.553 1.00 24.34 C ATOM 407 C THR A 26 8.464 -12.383 3.563 1.00 44.53 C ATOM 408 O THR A 26 8.406 -12.757 4.745 1.00 52.44 O ATOM 409 CB THR A 26 8.673 -14.556 2.288 1.00 10.50 C ATOM 410 OG1 THR A 26 9.445 -15.313 1.325 1.00 62.22 O ATOM 411 CG2 THR A 26 7.247 -14.412 1.769 1.00 11.20 C ATOM 0 H THR A 26 10.720 -13.316 4.098 1.00 54.33 H new ATOM 0 HA THR A 26 9.388 -12.609 1.610 1.00 24.34 H new ATOM 0 HB THR A 26 8.656 -15.085 3.241 1.00 10.50 H new ATOM 0 HG1 THR A 26 9.890 -16.060 1.777 1.00 62.22 H new ATOM 0 HG21 THR A 26 6.821 -15.400 1.596 1.00 11.20 H new ATOM 0 HG22 THR A 26 6.644 -13.881 2.505 1.00 11.20 H new ATOM 0 HG23 THR A 26 7.255 -13.851 0.834 1.00 11.20 H new ATOM 419 N GLY A 27 7.847 -11.305 3.116 1.00 13.14 N ATOM 420 CA GLY A 27 6.946 -10.566 3.964 1.00 25.35 C ATOM 421 C GLY A 27 7.547 -9.306 4.519 1.00 51.22 C ATOM 422 O GLY A 27 7.745 -9.199 5.723 1.00 60.04 O ATOM 0 H GLY A 27 7.956 -10.927 2.175 1.00 13.14 H new ATOM 0 HA2 GLY A 27 6.050 -10.313 3.397 1.00 25.35 H new ATOM 0 HA3 GLY A 27 6.631 -11.204 4.790 1.00 25.35 H new ATOM 426 N GLY A 28 7.855 -8.361 3.646 1.00 10.34 N ATOM 427 CA GLY A 28 8.387 -7.080 4.080 1.00 24.24 C ATOM 428 C GLY A 28 9.792 -7.195 4.607 1.00 3.42 C ATOM 429 O GLY A 28 10.028 -7.141 5.828 1.00 2.44 O ATOM 0 H GLY A 28 7.746 -8.456 2.636 1.00 10.34 H new ATOM 0 HA2 GLY A 28 8.371 -6.380 3.244 1.00 24.24 H new ATOM 0 HA3 GLY A 28 7.743 -6.665 4.856 1.00 24.24 H new ATOM 433 N TRP A 29 10.724 -7.364 3.714 1.00 5.51 N ATOM 434 CA TRP A 29 12.106 -7.522 4.080 1.00 73.42 C ATOM 435 C TRP A 29 12.933 -6.445 3.424 1.00 51.21 C ATOM 436 O TRP A 29 12.793 -6.177 2.241 1.00 35.40 O ATOM 437 CB TRP A 29 12.609 -8.940 3.743 1.00 75.05 C ATOM 438 CG TRP A 29 12.126 -10.020 4.719 1.00 65.10 C ATOM 439 CD1 TRP A 29 10.853 -10.255 5.083 1.00 74.11 C ATOM 440 CD2 TRP A 29 12.908 -11.001 5.437 1.00 5.15 C ATOM 441 NE1 TRP A 29 10.770 -11.293 5.958 1.00 40.42 N ATOM 442 CE2 TRP A 29 12.004 -11.777 6.193 1.00 42.12 C ATOM 443 CE3 TRP A 29 14.257 -11.302 5.520 1.00 35.22 C ATOM 444 CZ2 TRP A 29 12.409 -12.822 7.009 1.00 34.22 C ATOM 445 CZ3 TRP A 29 14.657 -12.346 6.331 1.00 12.50 C ATOM 446 CH2 TRP A 29 13.736 -13.092 7.063 1.00 41.11 C ATOM 0 H TRP A 29 10.549 -7.397 2.710 1.00 5.51 H new ATOM 0 HA TRP A 29 12.208 -7.408 5.159 1.00 73.42 H new ATOM 0 HB2 TRP A 29 12.282 -9.201 2.737 1.00 75.05 H new ATOM 0 HB3 TRP A 29 13.699 -8.935 3.732 1.00 75.05 H new ATOM 0 HD1 TRP A 29 10.004 -9.691 4.726 1.00 74.11 H new ATOM 0 HE1 TRP A 29 9.908 -11.649 6.371 1.00 40.42 H new ATOM 0 HE3 TRP A 29 14.983 -10.731 4.961 1.00 35.22 H new ATOM 0 HZ2 TRP A 29 11.695 -13.398 7.579 1.00 34.22 H new ATOM 0 HZ3 TRP A 29 15.707 -12.589 6.399 1.00 12.50 H new ATOM 0 HH2 TRP A 29 14.086 -13.902 7.686 1.00 41.11 H new ATOM 457 N ARG A 30 13.738 -5.809 4.218 1.00 14.02 N ATOM 458 CA ARG A 30 14.565 -4.701 3.802 1.00 1.22 C ATOM 459 C ARG A 30 15.822 -5.197 3.169 1.00 5.44 C ATOM 460 O ARG A 30 16.551 -5.938 3.812 1.00 43.12 O ATOM 461 CB ARG A 30 15.033 -3.921 5.035 1.00 34.34 C ATOM 462 CG ARG A 30 13.981 -3.390 5.985 1.00 24.41 C ATOM 463 CD ARG A 30 14.690 -2.891 7.230 1.00 51.43 C ATOM 464 NE ARG A 30 13.819 -2.294 8.232 1.00 53.13 N ATOM 465 CZ ARG A 30 13.906 -2.540 9.556 1.00 4.35 C ATOM 466 NH1 ARG A 30 14.684 -3.529 10.011 1.00 24.21 N ATOM 467 NH2 ARG A 30 13.202 -1.813 10.415 1.00 14.14 N ATOM 0 H ARG A 30 13.846 -6.048 5.204 1.00 14.02 H new ATOM 0 HA ARG A 30 13.975 -4.094 3.115 1.00 1.22 H new ATOM 0 HB2 ARG A 30 15.701 -4.567 5.605 1.00 34.34 H new ATOM 0 HB3 ARG A 30 15.627 -3.075 4.689 1.00 34.34 H new ATOM 0 HG2 ARG A 30 13.417 -2.583 5.518 1.00 24.41 H new ATOM 0 HG3 ARG A 30 13.267 -4.173 6.240 1.00 24.41 H new ATOM 0 HD2 ARG A 30 15.225 -3.725 7.685 1.00 51.43 H new ATOM 0 HD3 ARG A 30 15.438 -2.155 6.935 1.00 51.43 H new ATOM 0 HE ARG A 30 13.097 -1.648 7.913 1.00 53.13 H new ATOM 0 HH11 ARG A 30 15.216 -4.102 9.356 1.00 24.21 H new ATOM 0 HH12 ARG A 30 14.745 -3.710 11.013 1.00 24.21 H new ATOM 0 HH21 ARG A 30 12.595 -1.068 10.074 1.00 14.14 H new ATOM 0 HH22 ARG A 30 13.268 -2.000 11.416 1.00 14.14 H new ATOM 481 N CYS A 31 16.094 -4.841 1.946 1.00 33.05 N ATOM 482 CA CYS A 31 17.437 -5.049 1.480 1.00 3.15 C ATOM 483 C CYS A 31 18.262 -4.007 2.138 1.00 2.23 C ATOM 484 O CYS A 31 17.906 -2.818 2.108 1.00 51.34 O ATOM 485 CB CYS A 31 17.599 -4.946 -0.029 1.00 34.43 C ATOM 486 SG CYS A 31 16.792 -6.239 -0.922 1.00 62.33 S ATOM 0 H CYS A 31 15.442 -4.426 1.281 1.00 33.05 H new ATOM 0 HA CYS A 31 17.739 -6.066 1.729 1.00 3.15 H new ATOM 0 HB2 CYS A 31 17.205 -3.986 -0.363 1.00 34.43 H new ATOM 0 HB3 CYS A 31 18.661 -4.957 -0.273 1.00 34.43 H new ATOM 0 HG CYS A 31 15.508 -6.037 -0.912 1.00 62.33 H new ATOM 492 N LYS A 32 19.273 -4.433 2.806 1.00 34.14 N ATOM 493 CA LYS A 32 20.155 -3.559 3.471 1.00 52.22 C ATOM 494 C LYS A 32 21.528 -4.140 3.267 1.00 13.44 C ATOM 495 O LYS A 32 21.622 -5.285 2.826 1.00 13.32 O ATOM 496 CB LYS A 32 19.773 -3.465 4.966 1.00 3.22 C ATOM 497 CG LYS A 32 20.426 -2.319 5.741 1.00 42.33 C ATOM 498 CD LYS A 32 20.084 -0.958 5.133 1.00 13.44 C ATOM 499 CE LYS A 32 20.666 0.201 5.939 1.00 60.03 C ATOM 500 NZ LYS A 32 20.100 0.278 7.302 1.00 73.43 N ATOM 0 H LYS A 32 19.510 -5.420 2.904 1.00 34.14 H new ATOM 0 HA LYS A 32 20.113 -2.541 3.084 1.00 52.22 H new ATOM 0 HB2 LYS A 32 18.691 -3.361 5.041 1.00 3.22 H new ATOM 0 HB3 LYS A 32 20.037 -4.405 5.450 1.00 3.22 H new ATOM 0 HG2 LYS A 32 20.096 -2.347 6.779 1.00 42.33 H new ATOM 0 HG3 LYS A 32 21.508 -2.454 5.747 1.00 42.33 H new ATOM 0 HD2 LYS A 32 20.463 -0.913 4.112 1.00 13.44 H new ATOM 0 HD3 LYS A 32 19.001 -0.850 5.076 1.00 13.44 H new ATOM 0 HE2 LYS A 32 21.748 0.088 6.004 1.00 60.03 H new ATOM 0 HE3 LYS A 32 20.474 1.137 5.415 1.00 60.03 H new ATOM 0 HZ1 LYS A 32 20.365 1.185 7.737 1.00 73.43 H new ATOM 0 HZ2 LYS A 32 19.064 0.208 7.252 1.00 73.43 H new ATOM 0 HZ3 LYS A 32 20.473 -0.504 7.877 1.00 73.43 H new ATOM 514 N ILE A 33 22.571 -3.383 3.615 1.00 43.41 N ATOM 515 CA ILE A 33 23.987 -3.755 3.385 1.00 23.22 C ATOM 516 C ILE A 33 24.338 -5.190 3.810 1.00 74.13 C ATOM 517 O ILE A 33 25.259 -5.799 3.258 1.00 43.24 O ATOM 518 CB ILE A 33 24.965 -2.759 4.077 1.00 15.52 C ATOM 519 CG1 ILE A 33 24.666 -2.643 5.591 1.00 43.23 C ATOM 520 CG2 ILE A 33 24.904 -1.394 3.400 1.00 71.31 C ATOM 521 CD1 ILE A 33 25.624 -1.742 6.354 1.00 63.22 C ATOM 0 H ILE A 33 22.464 -2.478 4.073 1.00 43.41 H new ATOM 0 HA ILE A 33 24.110 -3.702 2.303 1.00 23.22 H new ATOM 0 HB ILE A 33 25.978 -3.148 3.971 1.00 15.52 H new ATOM 0 HG12 ILE A 33 23.651 -2.266 5.721 1.00 43.23 H new ATOM 0 HG13 ILE A 33 24.695 -3.639 6.032 1.00 43.23 H new ATOM 0 HG21 ILE A 33 25.593 -0.711 3.896 1.00 71.31 H new ATOM 0 HG22 ILE A 33 25.185 -1.495 2.352 1.00 71.31 H new ATOM 0 HG23 ILE A 33 23.890 -0.999 3.468 1.00 71.31 H new ATOM 0 HD11 ILE A 33 25.341 -1.718 7.406 1.00 63.22 H new ATOM 0 HD12 ILE A 33 26.639 -2.128 6.260 1.00 63.22 H new ATOM 0 HD13 ILE A 33 25.579 -0.733 5.944 1.00 63.22 H new ATOM 533 N LYS A 34 23.607 -5.724 4.763 1.00 14.21 N ATOM 534 CA LYS A 34 23.863 -7.047 5.240 1.00 52.13 C ATOM 535 C LYS A 34 23.171 -8.091 4.331 1.00 31.32 C ATOM 536 O LYS A 34 23.837 -9.011 3.847 1.00 63.24 O ATOM 537 CB LYS A 34 23.423 -7.172 6.706 1.00 44.34 C ATOM 538 CG LYS A 34 23.907 -8.433 7.420 1.00 64.45 C ATOM 539 CD LYS A 34 25.436 -8.534 7.455 1.00 0.23 C ATOM 540 CE LYS A 34 26.086 -7.357 8.185 1.00 50.34 C ATOM 541 NZ LYS A 34 27.556 -7.478 8.215 1.00 71.33 N ATOM 0 H LYS A 34 22.827 -5.251 5.220 1.00 14.21 H new ATOM 0 HA LYS A 34 24.934 -7.246 5.201 1.00 52.13 H new ATOM 0 HB2 LYS A 34 23.784 -6.301 7.254 1.00 44.34 H new ATOM 0 HB3 LYS A 34 22.334 -7.145 6.746 1.00 44.34 H new ATOM 0 HG2 LYS A 34 23.522 -8.441 8.440 1.00 64.45 H new ATOM 0 HG3 LYS A 34 23.499 -9.311 6.918 1.00 64.45 H new ATOM 0 HD2 LYS A 34 25.724 -9.464 7.945 1.00 0.23 H new ATOM 0 HD3 LYS A 34 25.817 -8.579 6.435 1.00 0.23 H new ATOM 0 HE2 LYS A 34 25.808 -6.425 7.693 1.00 50.34 H new ATOM 0 HE3 LYS A 34 25.704 -7.306 9.205 1.00 50.34 H new ATOM 0 HZ1 LYS A 34 27.961 -6.663 8.718 1.00 71.33 H new ATOM 0 HZ2 LYS A 34 27.822 -8.355 8.707 1.00 71.33 H new ATOM 0 HZ3 LYS A 34 27.922 -7.502 7.242 1.00 71.33 H new ATOM 555 N LEU A 35 21.855 -7.895 4.064 1.00 53.40 N ATOM 556 CA LEU A 35 21.006 -8.769 3.251 1.00 75.43 C ATOM 557 C LEU A 35 19.554 -8.331 3.462 1.00 3.22 C ATOM 558 O LEU A 35 19.328 -7.249 4.030 1.00 74.42 O ATOM 559 CB LEU A 35 21.126 -10.244 3.658 1.00 73.14 C ATOM 560 CG LEU A 35 20.414 -10.736 4.953 1.00 71.20 C ATOM 561 CD1 LEU A 35 20.435 -12.242 5.001 1.00 53.24 C ATOM 562 CD2 LEU A 35 21.053 -10.189 6.215 1.00 52.42 C ATOM 0 H LEU A 35 21.347 -7.089 4.429 1.00 53.40 H new ATOM 0 HA LEU A 35 21.321 -8.684 2.211 1.00 75.43 H new ATOM 0 HB2 LEU A 35 20.751 -10.844 2.829 1.00 73.14 H new ATOM 0 HB3 LEU A 35 22.187 -10.470 3.761 1.00 73.14 H new ATOM 0 HG LEU A 35 19.390 -10.365 4.916 1.00 71.20 H new ATOM 0 HD11 LEU A 35 19.936 -12.584 5.908 1.00 53.24 H new ATOM 0 HD12 LEU A 35 19.917 -12.641 4.129 1.00 53.24 H new ATOM 0 HD13 LEU A 35 21.467 -12.592 5.001 1.00 53.24 H new ATOM 0 HD21 LEU A 35 20.517 -10.564 7.087 1.00 52.42 H new ATOM 0 HD22 LEU A 35 22.094 -10.509 6.264 1.00 52.42 H new ATOM 0 HD23 LEU A 35 21.009 -9.100 6.203 1.00 52.42 H new ATOM 574 N CYS A 36 18.583 -9.132 2.982 1.00 34.23 N ATOM 575 CA CYS A 36 17.182 -8.899 3.307 1.00 74.51 C ATOM 576 C CYS A 36 16.926 -9.134 4.801 1.00 54.55 C ATOM 577 O CYS A 36 17.181 -10.222 5.335 1.00 51.22 O ATOM 578 CB CYS A 36 16.216 -9.743 2.438 1.00 53.31 C ATOM 579 SG CYS A 36 16.974 -11.047 1.472 1.00 44.22 S ATOM 0 H CYS A 36 18.750 -9.935 2.375 1.00 34.23 H new ATOM 0 HA CYS A 36 16.974 -7.854 3.076 1.00 74.51 H new ATOM 0 HB2 CYS A 36 15.466 -10.189 3.091 1.00 53.31 H new ATOM 0 HB3 CYS A 36 15.689 -9.073 1.759 1.00 53.31 H new ATOM 0 HG CYS A 36 16.411 -12.183 1.759 1.00 44.22 H new ATOM 585 N LEU A 37 16.476 -8.105 5.463 1.00 44.15 N ATOM 586 CA LEU A 37 16.181 -8.121 6.857 1.00 52.43 C ATOM 587 C LEU A 37 14.737 -7.678 7.081 1.00 5.11 C ATOM 588 O LEU A 37 14.391 -6.557 6.751 1.00 61.31 O ATOM 589 CB LEU A 37 17.132 -7.143 7.550 1.00 1.14 C ATOM 590 CG LEU A 37 16.879 -6.871 9.024 1.00 13.44 C ATOM 591 CD1 LEU A 37 17.161 -8.099 9.869 1.00 31.14 C ATOM 592 CD2 LEU A 37 17.687 -5.677 9.503 1.00 22.32 C ATOM 0 H LEU A 37 16.300 -7.201 5.024 1.00 44.15 H new ATOM 0 HA LEU A 37 16.306 -9.125 7.261 1.00 52.43 H new ATOM 0 HB2 LEU A 37 18.148 -7.524 7.444 1.00 1.14 H new ATOM 0 HB3 LEU A 37 17.091 -6.193 7.017 1.00 1.14 H new ATOM 0 HG LEU A 37 15.823 -6.629 9.140 1.00 13.44 H new ATOM 0 HD11 LEU A 37 16.970 -7.871 10.918 1.00 31.14 H new ATOM 0 HD12 LEU A 37 16.513 -8.916 9.552 1.00 31.14 H new ATOM 0 HD13 LEU A 37 18.203 -8.394 9.746 1.00 31.14 H new ATOM 0 HD21 LEU A 37 17.488 -5.504 10.561 1.00 22.32 H new ATOM 0 HD22 LEU A 37 18.749 -5.876 9.362 1.00 22.32 H new ATOM 0 HD23 LEU A 37 17.404 -4.793 8.931 1.00 22.32 H new ATOM 604 N LYS A 38 13.899 -8.592 7.553 1.00 10.55 N ATOM 605 CA LYS A 38 12.504 -8.317 7.939 1.00 43.34 C ATOM 606 C LYS A 38 12.357 -6.994 8.689 1.00 32.33 C ATOM 607 O LYS A 38 13.173 -6.649 9.564 1.00 34.33 O ATOM 608 CB LYS A 38 11.911 -9.459 8.817 1.00 64.02 C ATOM 609 CG LYS A 38 12.558 -9.655 10.203 1.00 23.51 C ATOM 610 CD LYS A 38 13.972 -10.229 10.128 1.00 42.24 C ATOM 611 CE LYS A 38 14.656 -10.269 11.495 1.00 41.23 C ATOM 612 NZ LYS A 38 13.935 -11.095 12.474 1.00 64.20 N ATOM 0 H LYS A 38 14.167 -9.567 7.684 1.00 10.55 H new ATOM 0 HA LYS A 38 11.949 -8.253 7.003 1.00 43.34 H new ATOM 0 HB2 LYS A 38 10.848 -9.266 8.959 1.00 64.02 H new ATOM 0 HB3 LYS A 38 11.994 -10.395 8.264 1.00 64.02 H new ATOM 0 HG2 LYS A 38 12.588 -8.697 10.722 1.00 23.51 H new ATOM 0 HG3 LYS A 38 11.933 -10.321 10.798 1.00 23.51 H new ATOM 0 HD2 LYS A 38 13.931 -11.237 9.715 1.00 42.24 H new ATOM 0 HD3 LYS A 38 14.570 -9.628 9.443 1.00 42.24 H new ATOM 0 HE2 LYS A 38 15.668 -10.655 11.377 1.00 41.23 H new ATOM 0 HE3 LYS A 38 14.745 -9.253 11.880 1.00 41.23 H new ATOM 0 HZ1 LYS A 38 14.471 -11.125 13.365 1.00 64.20 H new ATOM 0 HZ2 LYS A 38 12.996 -10.685 12.649 1.00 64.20 H new ATOM 0 HZ3 LYS A 38 13.827 -12.060 12.102 1.00 64.20 H new ATOM 626 N ILE A 39 11.360 -6.264 8.325 1.00 70.44 N ATOM 627 CA ILE A 39 11.066 -5.024 8.962 1.00 61.21 C ATOM 628 C ILE A 39 10.043 -5.315 10.066 1.00 12.34 C ATOM 629 O ILE A 39 8.948 -5.836 9.757 1.00 63.24 O ATOM 630 CB ILE A 39 10.594 -3.926 7.912 1.00 41.14 C ATOM 631 CG1 ILE A 39 10.488 -2.489 8.499 1.00 63.50 C ATOM 632 CG2 ILE A 39 9.330 -4.313 7.166 1.00 44.54 C ATOM 633 CD1 ILE A 39 9.394 -2.246 9.527 1.00 42.34 C ATOM 634 OXT ILE A 39 10.343 -5.074 11.251 1.00 0.00 O ATOM 0 H ILE A 39 10.720 -6.512 7.571 1.00 70.44 H new ATOM 0 HA ILE A 39 11.956 -4.589 9.417 1.00 61.21 H new ATOM 0 HB ILE A 39 11.403 -3.897 7.182 1.00 41.14 H new ATOM 0 HG12 ILE A 39 11.445 -2.237 8.956 1.00 63.50 H new ATOM 0 HG13 ILE A 39 10.337 -1.795 7.672 1.00 63.50 H new ATOM 0 HG21 ILE A 39 9.064 -3.521 6.466 1.00 44.54 H new ATOM 0 HG22 ILE A 39 9.500 -5.239 6.618 1.00 44.54 H new ATOM 0 HG23 ILE A 39 8.517 -4.457 7.878 1.00 44.54 H new ATOM 0 HD11 ILE A 39 9.428 -1.207 9.856 1.00 42.34 H new ATOM 0 HD12 ILE A 39 8.422 -2.453 9.080 1.00 42.34 H new ATOM 0 HD13 ILE A 39 9.547 -2.903 10.383 1.00 42.34 H new