USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 338 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 8 CYS SG : rot 69:sc= -4.2! USER MOD Set 1.2: A 25 CYS SG : rot -164:sc= -5.19! USER MOD Set 1.3: A 31 CYS SG : rot -94:sc= -9.28! USER MOD Set 1.4: A 36 CYS SG : rot 143:sc= -3.03! USER MOD Set 2.1: A 4 CYS SG : rot 176:sc= -10.9! USER MOD Set 2.2: A 17 CYS SG : rot 137:sc= -9.68! USER MOD Set 3.1: A 7 SER OG : rot -100:sc= 0.805 USER MOD Set 3.2: A 12 LYS NZ :NH3+ -161:sc= 0.921 (180deg=-0.0335) USER MOD Single : A 1 ILE N :NH3+ -166:sc= -0.0263 (180deg=-0.326) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= -0.0694 (180deg=-0.368) USER MOD Single : A 15 LYS NZ :NH3+ -146:sc= 1.11 (180deg=0.702) USER MOD Single : A 18 LYS NZ :NH3+ 151:sc= -3.99! (180deg=-4.89!) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0276 (180deg=-0.206) USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.0141 (180deg=-0.16) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 168:sc= -0.0368 (180deg=-0.195) USER MOD Single : A 38 LYS NZ :NH3+ 171:sc= -0.0189 (180deg=-0.162) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.234 -2.564 -3.715 1.00 13.51 N ATOM 2 CA ILE A 1 -0.194 -3.577 -3.842 1.00 62.51 C ATOM 3 C ILE A 1 1.084 -3.007 -3.270 1.00 25.30 C ATOM 4 O ILE A 1 1.381 -1.828 -3.481 1.00 24.14 O ATOM 5 CB ILE A 1 0.043 -3.997 -5.337 1.00 40.31 C ATOM 6 CG1 ILE A 1 -1.260 -4.523 -5.965 1.00 11.32 C ATOM 7 CG2 ILE A 1 1.151 -5.057 -5.444 1.00 33.32 C ATOM 8 CD1 ILE A 1 -1.133 -4.961 -7.415 1.00 34.14 C ATOM 0 H1 ILE A 1 -2.164 -3.000 -3.876 1.00 13.51 H new ATOM 0 H2 ILE A 1 -1.205 -2.154 -2.760 1.00 13.51 H new ATOM 0 H3 ILE A 1 -1.076 -1.814 -4.418 1.00 13.51 H new ATOM 0 HA ILE A 1 -0.508 -4.470 -3.302 1.00 62.51 H new ATOM 0 HB ILE A 1 0.364 -3.112 -5.886 1.00 40.31 H new ATOM 0 HG12 ILE A 1 -1.617 -5.367 -5.375 1.00 11.32 H new ATOM 0 HG13 ILE A 1 -2.019 -3.744 -5.900 1.00 11.32 H new ATOM 0 HG21 ILE A 1 1.294 -5.329 -6.490 1.00 33.32 H new ATOM 0 HG22 ILE A 1 2.081 -4.653 -5.044 1.00 33.32 H new ATOM 0 HG23 ILE A 1 0.865 -5.941 -4.875 1.00 33.32 H new ATOM 0 HD11 ILE A 1 -2.099 -5.316 -7.774 1.00 34.14 H new ATOM 0 HD12 ILE A 1 -0.808 -4.117 -8.023 1.00 34.14 H new ATOM 0 HD13 ILE A 1 -0.400 -5.765 -7.490 1.00 34.14 H new ATOM 22 N PHE A 2 1.795 -3.820 -2.514 1.00 14.10 N ATOM 23 CA PHE A 2 3.065 -3.459 -1.911 1.00 54.12 C ATOM 24 C PHE A 2 4.084 -3.259 -3.068 1.00 61.54 C ATOM 25 O PHE A 2 4.576 -4.225 -3.656 1.00 72.20 O ATOM 26 CB PHE A 2 3.444 -4.623 -0.976 1.00 3.04 C ATOM 27 CG PHE A 2 4.431 -4.345 0.115 1.00 21.24 C ATOM 28 CD1 PHE A 2 4.282 -3.255 0.952 1.00 70.33 C ATOM 29 CD2 PHE A 2 5.481 -5.201 0.330 1.00 13.20 C ATOM 30 CE1 PHE A 2 5.176 -3.032 1.980 1.00 75.02 C ATOM 31 CE2 PHE A 2 6.370 -4.992 1.355 1.00 11.32 C ATOM 32 CZ PHE A 2 6.217 -3.905 2.182 1.00 71.21 C ATOM 0 H PHE A 2 1.500 -4.772 -2.296 1.00 14.10 H new ATOM 0 HA PHE A 2 3.037 -2.538 -1.329 1.00 54.12 H new ATOM 0 HB2 PHE A 2 2.529 -4.994 -0.514 1.00 3.04 H new ATOM 0 HB3 PHE A 2 3.841 -5.431 -1.590 1.00 3.04 H new ATOM 0 HD1 PHE A 2 3.459 -2.572 0.800 1.00 70.33 H new ATOM 0 HD2 PHE A 2 5.611 -6.055 -0.319 1.00 13.20 H new ATOM 0 HE1 PHE A 2 5.057 -2.173 2.624 1.00 75.02 H new ATOM 0 HE2 PHE A 2 7.188 -5.680 1.511 1.00 11.32 H new ATOM 0 HZ PHE A 2 6.914 -3.737 2.990 1.00 71.21 H new ATOM 42 N GLU A 3 4.347 -2.000 -3.402 1.00 70.34 N ATOM 43 CA GLU A 3 5.057 -1.627 -4.634 1.00 10.42 C ATOM 44 C GLU A 3 6.538 -1.271 -4.434 1.00 50.25 C ATOM 45 O GLU A 3 6.871 -0.411 -3.622 1.00 51.21 O ATOM 46 CB GLU A 3 4.359 -0.418 -5.262 1.00 31.45 C ATOM 47 CG GLU A 3 4.962 0.037 -6.578 1.00 14.22 C ATOM 48 CD GLU A 3 4.500 1.408 -6.976 1.00 44.13 C ATOM 49 OE1 GLU A 3 3.367 1.557 -7.466 1.00 33.34 O ATOM 50 OE2 GLU A 3 5.267 2.371 -6.804 1.00 73.42 O ATOM 0 H GLU A 3 4.075 -1.202 -2.828 1.00 70.34 H new ATOM 0 HA GLU A 3 5.028 -2.508 -5.275 1.00 10.42 H new ATOM 0 HB2 GLU A 3 3.309 -0.662 -5.422 1.00 31.45 H new ATOM 0 HB3 GLU A 3 4.389 0.412 -4.556 1.00 31.45 H new ATOM 0 HG2 GLU A 3 6.049 0.032 -6.497 1.00 14.22 H new ATOM 0 HG3 GLU A 3 4.697 -0.674 -7.361 1.00 14.22 H new ATOM 57 N CYS A 4 7.406 -1.971 -5.186 1.00 31.24 N ATOM 58 CA CYS A 4 8.826 -1.672 -5.325 1.00 71.11 C ATOM 59 C CYS A 4 9.406 -2.718 -6.313 1.00 34.21 C ATOM 60 O CYS A 4 8.649 -3.319 -7.068 1.00 23.30 O ATOM 61 CB CYS A 4 9.552 -1.657 -3.932 1.00 35.24 C ATOM 62 SG CYS A 4 10.573 -3.071 -3.491 1.00 23.01 S ATOM 0 H CYS A 4 7.120 -2.786 -5.728 1.00 31.24 H new ATOM 0 HA CYS A 4 8.985 -0.670 -5.723 1.00 71.11 H new ATOM 0 HB2 CYS A 4 10.181 -0.767 -3.894 1.00 35.24 H new ATOM 0 HB3 CYS A 4 8.790 -1.543 -3.161 1.00 35.24 H new ATOM 0 HG CYS A 4 11.165 -2.842 -2.357 1.00 23.01 H new ATOM 68 N VAL A 5 10.681 -2.954 -6.265 1.00 1.41 N ATOM 69 CA VAL A 5 11.371 -3.884 -7.123 1.00 10.13 C ATOM 70 C VAL A 5 12.289 -4.646 -6.225 1.00 2.21 C ATOM 71 O VAL A 5 13.323 -4.121 -5.791 1.00 54.44 O ATOM 72 CB VAL A 5 12.229 -3.193 -8.205 1.00 60.54 C ATOM 73 CG1 VAL A 5 12.884 -4.220 -9.105 1.00 53.01 C ATOM 74 CG2 VAL A 5 11.409 -2.248 -9.024 1.00 33.55 C ATOM 0 H VAL A 5 11.300 -2.488 -5.602 1.00 1.41 H new ATOM 0 HA VAL A 5 10.640 -4.500 -7.647 1.00 10.13 H new ATOM 0 HB VAL A 5 13.005 -2.622 -7.695 1.00 60.54 H new ATOM 0 HG11 VAL A 5 13.484 -3.712 -9.860 1.00 53.01 H new ATOM 0 HG12 VAL A 5 13.525 -4.870 -8.509 1.00 53.01 H new ATOM 0 HG13 VAL A 5 12.115 -4.818 -9.594 1.00 53.01 H new ATOM 0 HG21 VAL A 5 12.041 -1.777 -9.777 1.00 33.55 H new ATOM 0 HG22 VAL A 5 10.605 -2.796 -9.516 1.00 33.55 H new ATOM 0 HG23 VAL A 5 10.983 -1.481 -8.377 1.00 33.55 H new ATOM 84 N PHE A 6 11.952 -5.855 -5.930 1.00 51.52 N ATOM 85 CA PHE A 6 12.687 -6.567 -4.957 1.00 24.41 C ATOM 86 C PHE A 6 13.802 -7.347 -5.592 1.00 40.21 C ATOM 87 O PHE A 6 13.756 -8.569 -5.722 1.00 2.15 O ATOM 88 CB PHE A 6 11.812 -7.455 -4.111 1.00 22.54 C ATOM 89 CG PHE A 6 12.427 -7.825 -2.781 1.00 73.15 C ATOM 90 CD1 PHE A 6 13.323 -8.875 -2.664 1.00 63.22 C ATOM 91 CD2 PHE A 6 12.075 -7.124 -1.640 1.00 63.35 C ATOM 92 CE1 PHE A 6 13.853 -9.214 -1.440 1.00 72.14 C ATOM 93 CE2 PHE A 6 12.590 -7.460 -0.410 1.00 22.14 C ATOM 94 CZ PHE A 6 13.483 -8.510 -0.310 1.00 40.42 C ATOM 0 H PHE A 6 11.174 -6.365 -6.350 1.00 51.52 H new ATOM 0 HA PHE A 6 13.125 -5.829 -4.285 1.00 24.41 H new ATOM 0 HB2 PHE A 6 10.862 -6.951 -3.934 1.00 22.54 H new ATOM 0 HB3 PHE A 6 11.591 -8.367 -4.665 1.00 22.54 H new ATOM 0 HD1 PHE A 6 13.609 -9.434 -3.543 1.00 63.22 H new ATOM 0 HD2 PHE A 6 11.383 -6.298 -1.717 1.00 63.35 H new ATOM 0 HE1 PHE A 6 14.557 -10.029 -1.363 1.00 72.14 H new ATOM 0 HE2 PHE A 6 12.299 -6.908 0.471 1.00 22.14 H new ATOM 0 HZ PHE A 6 13.892 -8.781 0.652 1.00 40.42 H new ATOM 104 N SER A 7 14.718 -6.620 -6.123 1.00 73.05 N ATOM 105 CA SER A 7 15.967 -7.200 -6.557 1.00 42.11 C ATOM 106 C SER A 7 16.992 -7.034 -5.421 1.00 60.51 C ATOM 107 O SER A 7 18.133 -7.408 -5.522 1.00 0.30 O ATOM 108 CB SER A 7 16.442 -6.522 -7.820 1.00 71.41 C ATOM 109 OG SER A 7 15.427 -6.527 -8.829 1.00 4.31 O ATOM 0 H SER A 7 14.639 -5.614 -6.274 1.00 73.05 H new ATOM 0 HA SER A 7 15.839 -8.259 -6.781 1.00 42.11 H new ATOM 0 HB2 SER A 7 16.730 -5.495 -7.597 1.00 71.41 H new ATOM 0 HB3 SER A 7 17.332 -7.029 -8.194 1.00 71.41 H new ATOM 0 HG SER A 7 15.607 -7.246 -9.470 1.00 4.31 H new ATOM 115 N CYS A 8 16.527 -6.400 -4.366 1.00 12.12 N ATOM 116 CA CYS A 8 17.251 -6.166 -3.107 1.00 13.30 C ATOM 117 C CYS A 8 18.559 -5.341 -3.246 1.00 0.45 C ATOM 118 O CYS A 8 19.325 -5.178 -2.278 1.00 44.21 O ATOM 119 CB CYS A 8 17.427 -7.466 -2.294 1.00 3.21 C ATOM 120 SG CYS A 8 17.996 -7.188 -0.589 1.00 74.54 S ATOM 0 H CYS A 8 15.585 -6.008 -4.349 1.00 12.12 H new ATOM 0 HA CYS A 8 16.604 -5.511 -2.524 1.00 13.30 H new ATOM 0 HB2 CYS A 8 16.477 -8.000 -2.268 1.00 3.21 H new ATOM 0 HB3 CYS A 8 18.141 -8.111 -2.806 1.00 3.21 H new ATOM 0 HG CYS A 8 17.050 -6.617 0.096 1.00 74.54 H new ATOM 126 N ASP A 9 18.776 -4.803 -4.424 1.00 74.10 N ATOM 127 CA ASP A 9 19.858 -3.903 -4.697 1.00 44.42 C ATOM 128 C ASP A 9 19.584 -2.641 -3.984 1.00 21.12 C ATOM 129 O ASP A 9 18.452 -2.247 -3.902 1.00 22.35 O ATOM 130 CB ASP A 9 19.870 -3.553 -6.161 1.00 45.21 C ATOM 131 CG ASP A 9 20.265 -4.694 -7.081 1.00 73.25 C ATOM 132 OD1 ASP A 9 19.403 -5.493 -7.457 1.00 4.40 O ATOM 133 OD2 ASP A 9 21.452 -4.791 -7.459 1.00 31.42 O ATOM 0 H ASP A 9 18.186 -4.988 -5.235 1.00 74.10 H new ATOM 0 HA ASP A 9 20.797 -4.367 -4.396 1.00 44.42 H new ATOM 0 HB2 ASP A 9 18.878 -3.202 -6.445 1.00 45.21 H new ATOM 0 HB3 ASP A 9 20.559 -2.723 -6.317 1.00 45.21 H new ATOM 138 N ILE A 10 20.596 -1.991 -3.540 1.00 1.23 N ATOM 139 CA ILE A 10 20.470 -0.721 -2.837 1.00 10.32 C ATOM 140 C ILE A 10 19.956 0.394 -3.797 1.00 73.24 C ATOM 141 O ILE A 10 19.337 1.367 -3.378 1.00 52.50 O ATOM 142 CB ILE A 10 21.839 -0.325 -2.199 1.00 50.24 C ATOM 143 CG1 ILE A 10 21.776 1.056 -1.533 1.00 44.11 C ATOM 144 CG2 ILE A 10 22.951 -0.408 -3.221 1.00 0.40 C ATOM 145 CD1 ILE A 10 23.098 1.554 -0.973 1.00 73.43 C ATOM 0 H ILE A 10 21.559 -2.311 -3.645 1.00 1.23 H new ATOM 0 HA ILE A 10 19.737 -0.834 -2.038 1.00 10.32 H new ATOM 0 HB ILE A 10 22.061 -1.043 -1.410 1.00 50.24 H new ATOM 0 HG12 ILE A 10 21.411 1.779 -2.262 1.00 44.11 H new ATOM 0 HG13 ILE A 10 21.045 1.021 -0.725 1.00 44.11 H new ATOM 0 HG21 ILE A 10 23.895 -0.128 -2.755 1.00 0.40 H new ATOM 0 HG22 ILE A 10 23.022 -1.428 -3.600 1.00 0.40 H new ATOM 0 HG23 ILE A 10 22.738 0.272 -4.046 1.00 0.40 H new ATOM 0 HD11 ILE A 10 22.955 2.536 -0.523 1.00 73.43 H new ATOM 0 HD12 ILE A 10 23.458 0.857 -0.217 1.00 73.43 H new ATOM 0 HD13 ILE A 10 23.830 1.627 -1.778 1.00 73.43 H new ATOM 157 N LYS A 11 20.206 0.209 -5.085 1.00 23.21 N ATOM 158 CA LYS A 11 19.784 1.148 -6.118 1.00 62.14 C ATOM 159 C LYS A 11 18.297 0.959 -6.456 1.00 31.30 C ATOM 160 O LYS A 11 17.626 1.878 -6.952 1.00 64.45 O ATOM 161 CB LYS A 11 20.630 0.909 -7.378 1.00 65.55 C ATOM 162 CG LYS A 11 20.331 1.827 -8.549 1.00 30.04 C ATOM 163 CD LYS A 11 21.132 1.423 -9.774 1.00 3.43 C ATOM 164 CE LYS A 11 20.890 2.371 -10.937 1.00 43.34 C ATOM 165 NZ LYS A 11 21.276 3.755 -10.604 1.00 22.51 N ATOM 0 H LYS A 11 20.710 -0.601 -5.446 1.00 23.21 H new ATOM 0 HA LYS A 11 19.925 2.165 -5.752 1.00 62.14 H new ATOM 0 HB2 LYS A 11 21.682 1.016 -7.114 1.00 65.55 H new ATOM 0 HB3 LYS A 11 20.486 -0.122 -7.701 1.00 65.55 H new ATOM 0 HG2 LYS A 11 19.266 1.794 -8.779 1.00 30.04 H new ATOM 0 HG3 LYS A 11 20.567 2.856 -8.279 1.00 30.04 H new ATOM 0 HD2 LYS A 11 22.194 1.411 -9.528 1.00 3.43 H new ATOM 0 HD3 LYS A 11 20.862 0.409 -10.068 1.00 3.43 H new ATOM 0 HE2 LYS A 11 21.457 2.034 -11.805 1.00 43.34 H new ATOM 0 HE3 LYS A 11 19.836 2.344 -11.215 1.00 43.34 H new ATOM 0 HZ1 LYS A 11 21.373 4.308 -11.479 1.00 22.51 H new ATOM 0 HZ2 LYS A 11 20.544 4.184 -10.002 1.00 22.51 H new ATOM 0 HZ3 LYS A 11 22.183 3.750 -10.095 1.00 22.51 H new ATOM 179 N LYS A 12 17.782 -0.213 -6.163 1.00 30.24 N ATOM 180 CA LYS A 12 16.429 -0.560 -6.567 1.00 2.34 C ATOM 181 C LYS A 12 15.570 -0.668 -5.338 1.00 44.24 C ATOM 182 O LYS A 12 14.636 0.124 -5.124 1.00 12.33 O ATOM 183 CB LYS A 12 16.439 -1.893 -7.336 1.00 22.41 C ATOM 184 CG LYS A 12 17.567 -1.975 -8.354 1.00 13.41 C ATOM 185 CD LYS A 12 17.562 -3.259 -9.158 1.00 41.51 C ATOM 186 CE LYS A 12 16.362 -3.385 -10.076 1.00 31.01 C ATOM 187 NZ LYS A 12 16.382 -4.661 -10.822 1.00 14.15 N ATOM 0 H LYS A 12 18.274 -0.944 -5.648 1.00 30.24 H new ATOM 0 HA LYS A 12 16.026 0.211 -7.224 1.00 2.34 H new ATOM 0 HB2 LYS A 12 16.534 -2.716 -6.627 1.00 22.41 H new ATOM 0 HB3 LYS A 12 15.484 -2.020 -7.846 1.00 22.41 H new ATOM 0 HG2 LYS A 12 17.493 -1.128 -9.036 1.00 13.41 H new ATOM 0 HG3 LYS A 12 18.521 -1.884 -7.835 1.00 13.41 H new ATOM 0 HD2 LYS A 12 18.474 -3.311 -9.753 1.00 41.51 H new ATOM 0 HD3 LYS A 12 17.579 -4.108 -8.475 1.00 41.51 H new ATOM 0 HE2 LYS A 12 15.446 -3.320 -9.490 1.00 31.01 H new ATOM 0 HE3 LYS A 12 16.351 -2.552 -10.779 1.00 31.01 H new ATOM 0 HZ1 LYS A 12 15.758 -4.588 -11.651 1.00 14.15 H new ATOM 0 HZ2 LYS A 12 17.352 -4.865 -11.136 1.00 14.15 H new ATOM 0 HZ3 LYS A 12 16.049 -5.429 -10.205 1.00 14.15 H new ATOM 201 N GLU A 13 15.896 -1.630 -4.525 1.00 32.44 N ATOM 202 CA GLU A 13 15.266 -1.825 -3.321 1.00 71.51 C ATOM 203 C GLU A 13 15.978 -0.970 -2.231 1.00 21.21 C ATOM 204 O GLU A 13 16.900 -0.208 -2.541 1.00 71.31 O ATOM 205 CB GLU A 13 15.307 -3.303 -2.977 1.00 44.05 C ATOM 206 CG GLU A 13 13.942 -3.822 -2.629 1.00 63.00 C ATOM 207 CD GLU A 13 13.352 -3.010 -1.533 1.00 42.45 C ATOM 208 OE1 GLU A 13 12.828 -1.913 -1.827 1.00 31.32 O ATOM 209 OE2 GLU A 13 13.445 -3.378 -0.402 1.00 72.32 O ATOM 0 H GLU A 13 16.636 -2.304 -4.719 1.00 32.44 H new ATOM 0 HA GLU A 13 14.223 -1.512 -3.376 1.00 71.51 H new ATOM 0 HB2 GLU A 13 15.707 -3.864 -3.822 1.00 44.05 H new ATOM 0 HB3 GLU A 13 15.984 -3.464 -2.138 1.00 44.05 H new ATOM 0 HG2 GLU A 13 13.296 -3.787 -3.506 1.00 63.00 H new ATOM 0 HG3 GLU A 13 14.008 -4.866 -2.324 1.00 63.00 H new ATOM 216 N GLY A 14 15.525 -1.038 -1.011 1.00 34.25 N ATOM 217 CA GLY A 14 16.202 -0.320 0.063 1.00 11.22 C ATOM 218 C GLY A 14 15.216 0.304 0.998 1.00 51.00 C ATOM 219 O GLY A 14 15.289 1.508 1.297 1.00 43.22 O ATOM 0 H GLY A 14 14.704 -1.571 -0.725 1.00 34.25 H new ATOM 0 HA2 GLY A 14 16.846 -1.006 0.613 1.00 11.22 H new ATOM 0 HA3 GLY A 14 16.845 0.452 -0.360 1.00 11.22 H new ATOM 223 N LYS A 15 14.327 -0.527 1.499 1.00 14.51 N ATOM 224 CA LYS A 15 13.151 -0.110 2.259 1.00 51.13 C ATOM 225 C LYS A 15 12.352 -1.387 2.600 1.00 11.33 C ATOM 226 O LYS A 15 12.835 -2.464 2.300 1.00 25.32 O ATOM 227 CB LYS A 15 12.338 0.918 1.400 1.00 24.11 C ATOM 228 CG LYS A 15 11.960 0.431 0.017 1.00 63.04 C ATOM 229 CD LYS A 15 11.450 1.562 -0.856 1.00 34.45 C ATOM 230 CE LYS A 15 11.158 1.086 -2.270 1.00 25.45 C ATOM 231 NZ LYS A 15 12.348 0.479 -2.920 1.00 23.11 N ATOM 0 H LYS A 15 14.397 -1.539 1.390 1.00 14.51 H new ATOM 0 HA LYS A 15 13.406 0.392 3.192 1.00 51.13 H new ATOM 0 HB2 LYS A 15 11.428 1.181 1.939 1.00 24.11 H new ATOM 0 HB3 LYS A 15 12.924 1.831 1.301 1.00 24.11 H new ATOM 0 HG2 LYS A 15 12.827 -0.031 -0.456 1.00 63.04 H new ATOM 0 HG3 LYS A 15 11.193 -0.339 0.099 1.00 63.04 H new ATOM 0 HD2 LYS A 15 10.544 1.981 -0.418 1.00 34.45 H new ATOM 0 HD3 LYS A 15 12.190 2.362 -0.886 1.00 34.45 H new ATOM 0 HE2 LYS A 15 10.349 0.356 -2.245 1.00 25.45 H new ATOM 0 HE3 LYS A 15 10.810 1.927 -2.869 1.00 25.45 H new ATOM 0 HZ1 LYS A 15 12.333 0.690 -3.938 1.00 23.11 H new ATOM 0 HZ2 LYS A 15 13.213 0.872 -2.497 1.00 23.11 H new ATOM 0 HZ3 LYS A 15 12.332 -0.551 -2.780 1.00 23.11 H new ATOM 245 N PRO A 16 11.175 -1.329 3.282 1.00 12.13 N ATOM 246 CA PRO A 16 10.419 -2.538 3.555 1.00 44.41 C ATOM 247 C PRO A 16 9.646 -2.962 2.328 1.00 62.10 C ATOM 248 O PRO A 16 8.730 -2.258 1.883 1.00 64.32 O ATOM 249 CB PRO A 16 9.477 -2.159 4.702 1.00 54.24 C ATOM 250 CG PRO A 16 9.537 -0.662 4.835 1.00 44.05 C ATOM 251 CD PRO A 16 10.486 -0.135 3.788 1.00 22.34 C ATOM 0 HA PRO A 16 11.058 -3.381 3.820 1.00 44.41 H new ATOM 0 HB2 PRO A 16 8.459 -2.488 4.492 1.00 54.24 H new ATOM 0 HB3 PRO A 16 9.783 -2.642 5.630 1.00 54.24 H new ATOM 0 HG2 PRO A 16 8.546 -0.228 4.703 1.00 44.05 H new ATOM 0 HG3 PRO A 16 9.877 -0.382 5.832 1.00 44.05 H new ATOM 0 HD2 PRO A 16 9.951 0.382 2.991 1.00 22.34 H new ATOM 0 HD3 PRO A 16 11.191 0.579 4.214 1.00 22.34 H new ATOM 259 N CYS A 17 10.025 -4.083 1.776 1.00 22.01 N ATOM 260 CA CYS A 17 9.476 -4.549 0.559 1.00 25.45 C ATOM 261 C CYS A 17 9.230 -6.059 0.522 1.00 0.40 C ATOM 262 O CYS A 17 9.335 -6.745 1.550 1.00 0.33 O ATOM 263 CB CYS A 17 10.324 -4.087 -0.556 1.00 14.34 C ATOM 264 SG CYS A 17 10.203 -2.311 -0.851 1.00 10.10 S ATOM 0 H CYS A 17 10.735 -4.697 2.175 1.00 22.01 H new ATOM 0 HA CYS A 17 8.478 -4.121 0.459 1.00 25.45 H new ATOM 0 HB2 CYS A 17 11.362 -4.344 -0.345 1.00 14.34 H new ATOM 0 HB3 CYS A 17 10.042 -4.620 -1.464 1.00 14.34 H new ATOM 0 HG CYS A 17 11.391 -1.823 -1.053 1.00 10.10 H new ATOM 270 N LYS A 18 8.886 -6.565 -0.673 1.00 45.32 N ATOM 271 CA LYS A 18 8.375 -7.948 -0.814 1.00 73.24 C ATOM 272 C LYS A 18 9.325 -8.901 -1.501 1.00 20.15 C ATOM 273 O LYS A 18 9.481 -8.836 -2.705 1.00 12.12 O ATOM 274 CB LYS A 18 7.021 -7.945 -1.528 1.00 11.52 C ATOM 275 CG LYS A 18 6.795 -6.754 -2.449 1.00 21.34 C ATOM 276 CD LYS A 18 7.752 -6.676 -3.647 1.00 4.04 C ATOM 277 CE LYS A 18 8.358 -5.279 -3.750 1.00 1.42 C ATOM 278 NZ LYS A 18 7.313 -4.276 -3.637 1.00 34.33 N ATOM 0 H LYS A 18 8.949 -6.048 -1.550 1.00 45.32 H new ATOM 0 HA LYS A 18 8.265 -8.324 0.203 1.00 73.24 H new ATOM 0 HB2 LYS A 18 6.930 -8.861 -2.111 1.00 11.52 H new ATOM 0 HB3 LYS A 18 6.229 -7.964 -0.779 1.00 11.52 H new ATOM 0 HG2 LYS A 18 5.771 -6.790 -2.821 1.00 21.34 H new ATOM 0 HG3 LYS A 18 6.890 -5.838 -1.866 1.00 21.34 H new ATOM 0 HD2 LYS A 18 8.544 -7.416 -3.537 1.00 4.04 H new ATOM 0 HD3 LYS A 18 7.216 -6.916 -4.565 1.00 4.04 H new ATOM 0 HE2 LYS A 18 9.098 -5.136 -2.963 1.00 1.42 H new ATOM 0 HE3 LYS A 18 8.879 -5.168 -4.701 1.00 1.42 H new ATOM 0 HZ1 LYS A 18 7.709 -3.407 -3.224 1.00 34.33 H new ATOM 0 HZ2 LYS A 18 6.929 -4.067 -4.581 1.00 34.33 H new ATOM 0 HZ3 LYS A 18 6.552 -4.635 -3.025 1.00 34.33 H new ATOM 292 N PRO A 19 9.980 -9.796 -0.752 1.00 14.35 N ATOM 293 CA PRO A 19 10.924 -10.760 -1.312 1.00 63.34 C ATOM 294 C PRO A 19 10.308 -11.632 -2.391 1.00 43.52 C ATOM 295 O PRO A 19 9.604 -12.601 -2.112 1.00 52.22 O ATOM 296 CB PRO A 19 11.341 -11.599 -0.122 1.00 30.15 C ATOM 297 CG PRO A 19 11.096 -10.723 1.047 1.00 74.10 C ATOM 298 CD PRO A 19 9.878 -9.928 0.704 1.00 64.01 C ATOM 0 HA PRO A 19 11.757 -10.257 -1.803 1.00 63.34 H new ATOM 0 HB2 PRO A 19 10.758 -12.518 -0.059 1.00 30.15 H new ATOM 0 HB3 PRO A 19 12.389 -11.890 -0.188 1.00 30.15 H new ATOM 0 HG2 PRO A 19 10.939 -11.311 1.951 1.00 74.10 H new ATOM 0 HG3 PRO A 19 11.950 -10.072 1.235 1.00 74.10 H new ATOM 0 HD2 PRO A 19 8.963 -10.440 1.001 1.00 64.01 H new ATOM 0 HD3 PRO A 19 9.875 -8.957 1.200 1.00 64.01 H new ATOM 306 N LYS A 20 10.525 -11.238 -3.608 1.00 13.11 N ATOM 307 CA LYS A 20 10.031 -11.940 -4.739 1.00 0.23 C ATOM 308 C LYS A 20 11.204 -12.544 -5.453 1.00 21.02 C ATOM 309 O LYS A 20 11.877 -11.880 -6.239 1.00 31.03 O ATOM 310 CB LYS A 20 9.241 -10.985 -5.648 1.00 24.34 C ATOM 311 CG LYS A 20 8.643 -11.639 -6.886 1.00 20.24 C ATOM 312 CD LYS A 20 7.833 -10.653 -7.729 1.00 53.45 C ATOM 313 CE LYS A 20 6.589 -10.138 -7.002 1.00 63.34 C ATOM 314 NZ LYS A 20 5.670 -11.239 -6.608 1.00 20.33 N ATOM 0 H LYS A 20 11.062 -10.402 -3.841 1.00 13.11 H new ATOM 0 HA LYS A 20 9.346 -12.733 -4.438 1.00 0.23 H new ATOM 0 HB2 LYS A 20 8.437 -10.534 -5.067 1.00 24.34 H new ATOM 0 HB3 LYS A 20 9.900 -10.176 -5.963 1.00 24.34 H new ATOM 0 HG2 LYS A 20 9.443 -12.061 -7.494 1.00 20.24 H new ATOM 0 HG3 LYS A 20 8.002 -12.467 -6.583 1.00 20.24 H new ATOM 0 HD2 LYS A 20 8.466 -9.808 -8.001 1.00 53.45 H new ATOM 0 HD3 LYS A 20 7.532 -11.137 -8.658 1.00 53.45 H new ATOM 0 HE2 LYS A 20 6.893 -9.586 -6.113 1.00 63.34 H new ATOM 0 HE3 LYS A 20 6.058 -9.437 -7.647 1.00 63.34 H new ATOM 0 HZ1 LYS A 20 4.764 -10.838 -6.290 1.00 20.33 H new ATOM 0 HZ2 LYS A 20 5.505 -11.863 -7.424 1.00 20.33 H new ATOM 0 HZ3 LYS A 20 6.097 -11.787 -5.834 1.00 20.33 H new ATOM 328 N GLY A 21 11.509 -13.755 -5.091 1.00 23.33 N ATOM 329 CA GLY A 21 12.622 -14.439 -5.663 1.00 64.33 C ATOM 330 C GLY A 21 13.457 -15.089 -4.595 1.00 20.01 C ATOM 331 O GLY A 21 13.968 -16.194 -4.782 1.00 2.13 O ATOM 0 H GLY A 21 10.993 -14.292 -4.393 1.00 23.33 H new ATOM 0 HA2 GLY A 21 12.268 -15.195 -6.364 1.00 64.33 H new ATOM 0 HA3 GLY A 21 13.233 -13.737 -6.231 1.00 64.33 H new ATOM 335 N GLU A 22 13.571 -14.423 -3.462 1.00 73.32 N ATOM 336 CA GLU A 22 14.347 -14.927 -2.337 1.00 62.42 C ATOM 337 C GLU A 22 13.705 -16.156 -1.710 1.00 3.20 C ATOM 338 O GLU A 22 12.483 -16.281 -1.674 1.00 1.34 O ATOM 339 CB GLU A 22 14.523 -13.848 -1.270 1.00 25.15 C ATOM 340 CG GLU A 22 15.437 -12.709 -1.668 1.00 73.11 C ATOM 341 CD GLU A 22 16.839 -13.185 -1.953 1.00 41.11 C ATOM 342 OE1 GLU A 22 17.608 -13.456 -0.995 1.00 43.12 O ATOM 343 OE2 GLU A 22 17.195 -13.328 -3.135 1.00 0.41 O ATOM 0 H GLU A 22 13.131 -13.519 -3.292 1.00 73.32 H new ATOM 0 HA GLU A 22 15.323 -15.212 -2.730 1.00 62.42 H new ATOM 0 HB2 GLU A 22 13.544 -13.440 -1.020 1.00 25.15 H new ATOM 0 HB3 GLU A 22 14.915 -14.312 -0.365 1.00 25.15 H new ATOM 0 HG2 GLU A 22 15.035 -12.213 -2.552 1.00 73.11 H new ATOM 0 HG3 GLU A 22 15.461 -11.967 -0.870 1.00 73.11 H new ATOM 350 N LYS A 23 14.538 -17.061 -1.251 1.00 51.15 N ATOM 351 CA LYS A 23 14.097 -18.256 -0.551 1.00 61.23 C ATOM 352 C LYS A 23 14.400 -18.103 0.931 1.00 33.15 C ATOM 353 O LYS A 23 13.807 -18.773 1.783 1.00 1.42 O ATOM 354 CB LYS A 23 14.821 -19.500 -1.074 1.00 73.51 C ATOM 355 CG LYS A 23 14.659 -19.746 -2.557 1.00 30.31 C ATOM 356 CD LYS A 23 15.308 -21.052 -2.968 1.00 21.05 C ATOM 357 CE LYS A 23 15.210 -21.291 -4.466 1.00 53.05 C ATOM 358 NZ LYS A 23 15.968 -20.285 -5.240 1.00 12.32 N ATOM 0 H LYS A 23 15.551 -16.992 -1.351 1.00 51.15 H new ATOM 0 HA LYS A 23 13.027 -18.377 -0.717 1.00 61.23 H new ATOM 0 HB2 LYS A 23 15.883 -19.408 -0.848 1.00 73.51 H new ATOM 0 HB3 LYS A 23 14.455 -20.372 -0.532 1.00 73.51 H new ATOM 0 HG2 LYS A 23 13.599 -19.767 -2.812 1.00 30.31 H new ATOM 0 HG3 LYS A 23 15.105 -18.923 -3.116 1.00 30.31 H new ATOM 0 HD2 LYS A 23 16.356 -21.045 -2.670 1.00 21.05 H new ATOM 0 HD3 LYS A 23 14.831 -21.876 -2.438 1.00 21.05 H new ATOM 0 HE2 LYS A 23 15.587 -22.287 -4.699 1.00 53.05 H new ATOM 0 HE3 LYS A 23 14.163 -21.267 -4.769 1.00 53.05 H new ATOM 0 HZ1 LYS A 23 16.060 -20.603 -6.226 1.00 12.32 H new ATOM 0 HZ2 LYS A 23 15.464 -19.376 -5.215 1.00 12.32 H new ATOM 0 HZ3 LYS A 23 16.914 -20.168 -4.824 1.00 12.32 H new ATOM 372 N LYS A 24 15.337 -17.233 1.230 1.00 42.52 N ATOM 373 CA LYS A 24 15.757 -16.981 2.595 1.00 2.04 C ATOM 374 C LYS A 24 14.921 -15.853 3.195 1.00 21.23 C ATOM 375 O LYS A 24 14.870 -15.677 4.414 1.00 61.04 O ATOM 376 CB LYS A 24 17.243 -16.574 2.605 1.00 54.40 C ATOM 377 CG LYS A 24 18.205 -17.614 2.011 1.00 15.43 C ATOM 378 CD LYS A 24 18.345 -18.862 2.879 1.00 62.25 C ATOM 379 CE LYS A 24 19.045 -18.553 4.199 1.00 4.15 C ATOM 380 NZ LYS A 24 19.231 -19.764 5.027 1.00 42.24 N ATOM 0 H LYS A 24 15.833 -16.677 0.533 1.00 42.52 H new ATOM 0 HA LYS A 24 15.618 -17.886 3.186 1.00 2.04 H new ATOM 0 HB2 LYS A 24 17.353 -15.642 2.051 1.00 54.40 H new ATOM 0 HB3 LYS A 24 17.542 -16.371 3.633 1.00 54.40 H new ATOM 0 HG2 LYS A 24 17.852 -17.904 1.022 1.00 15.43 H new ATOM 0 HG3 LYS A 24 19.186 -17.159 1.878 1.00 15.43 H new ATOM 0 HD2 LYS A 24 17.358 -19.279 3.079 1.00 62.25 H new ATOM 0 HD3 LYS A 24 18.908 -19.622 2.337 1.00 62.25 H new ATOM 0 HE2 LYS A 24 20.016 -18.100 3.997 1.00 4.15 H new ATOM 0 HE3 LYS A 24 18.461 -17.820 4.756 1.00 4.15 H new ATOM 0 HZ1 LYS A 24 19.710 -19.508 5.914 1.00 42.24 H new ATOM 0 HZ2 LYS A 24 18.304 -20.183 5.243 1.00 42.24 H new ATOM 0 HZ3 LYS A 24 19.810 -20.454 4.508 1.00 42.24 H new ATOM 394 N CYS A 25 14.254 -15.114 2.344 1.00 51.04 N ATOM 395 CA CYS A 25 13.518 -13.945 2.753 1.00 72.43 C ATOM 396 C CYS A 25 12.089 -14.048 2.208 1.00 64.41 C ATOM 397 O CYS A 25 11.909 -14.501 1.080 1.00 4.04 O ATOM 398 CB CYS A 25 14.220 -12.706 2.147 1.00 40.22 C ATOM 399 SG CYS A 25 16.026 -12.740 2.297 1.00 44.10 S ATOM 0 H CYS A 25 14.206 -15.308 1.344 1.00 51.04 H new ATOM 0 HA CYS A 25 13.484 -13.863 3.839 1.00 72.43 H new ATOM 0 HB2 CYS A 25 13.954 -12.629 1.093 1.00 40.22 H new ATOM 0 HB3 CYS A 25 13.841 -11.809 2.638 1.00 40.22 H new ATOM 0 HG CYS A 25 16.502 -11.550 2.080 1.00 44.10 H new ATOM 405 N THR A 26 11.085 -13.675 3.004 1.00 43.43 N ATOM 406 CA THR A 26 9.702 -13.652 2.534 1.00 52.12 C ATOM 407 C THR A 26 8.805 -12.843 3.505 1.00 25.34 C ATOM 408 O THR A 26 8.894 -12.999 4.732 1.00 60.20 O ATOM 409 CB THR A 26 9.130 -15.101 2.275 1.00 23.30 C ATOM 410 OG1 THR A 26 7.844 -15.039 1.645 1.00 41.20 O ATOM 411 CG2 THR A 26 9.018 -15.911 3.556 1.00 74.24 C ATOM 0 H THR A 26 11.205 -13.386 3.975 1.00 43.43 H new ATOM 0 HA THR A 26 9.695 -13.146 1.569 1.00 52.12 H new ATOM 0 HB THR A 26 9.839 -15.599 1.614 1.00 23.30 H new ATOM 0 HG1 THR A 26 7.510 -15.948 1.493 1.00 41.20 H new ATOM 0 HG21 THR A 26 8.620 -16.900 3.328 1.00 74.24 H new ATOM 0 HG22 THR A 26 10.004 -16.012 4.010 1.00 74.24 H new ATOM 0 HG23 THR A 26 8.350 -15.403 4.251 1.00 74.24 H new ATOM 419 N GLY A 27 7.991 -11.947 2.967 1.00 10.52 N ATOM 420 CA GLY A 27 7.097 -11.161 3.797 1.00 54.35 C ATOM 421 C GLY A 27 7.446 -9.683 3.806 1.00 44.22 C ATOM 422 O GLY A 27 7.701 -9.097 2.757 1.00 64.11 O ATOM 0 H GLY A 27 7.932 -11.749 1.968 1.00 10.52 H new ATOM 0 HA2 GLY A 27 6.075 -11.286 3.440 1.00 54.35 H new ATOM 0 HA3 GLY A 27 7.127 -11.543 4.818 1.00 54.35 H new ATOM 426 N GLY A 28 7.431 -9.084 4.977 1.00 51.12 N ATOM 427 CA GLY A 28 7.766 -7.686 5.122 1.00 12.24 C ATOM 428 C GLY A 28 9.193 -7.543 5.555 1.00 62.20 C ATOM 429 O GLY A 28 9.506 -7.611 6.759 1.00 30.05 O ATOM 0 H GLY A 28 7.187 -9.550 5.851 1.00 51.12 H new ATOM 0 HA2 GLY A 28 7.611 -7.166 4.177 1.00 12.24 H new ATOM 0 HA3 GLY A 28 7.107 -7.220 5.854 1.00 12.24 H new ATOM 433 N TRP A 29 10.068 -7.394 4.601 1.00 61.14 N ATOM 434 CA TRP A 29 11.492 -7.340 4.854 1.00 64.52 C ATOM 435 C TRP A 29 12.102 -6.075 4.285 1.00 54.13 C ATOM 436 O TRP A 29 11.734 -5.638 3.223 1.00 4.14 O ATOM 437 CB TRP A 29 12.176 -8.590 4.270 1.00 45.44 C ATOM 438 CG TRP A 29 11.973 -9.869 5.090 1.00 42.52 C ATOM 439 CD1 TRP A 29 10.803 -10.369 5.526 1.00 4.35 C ATOM 440 CD2 TRP A 29 12.973 -10.797 5.551 1.00 51.22 C ATOM 441 NE1 TRP A 29 10.991 -11.521 6.223 1.00 71.33 N ATOM 442 CE2 TRP A 29 12.307 -11.816 6.251 1.00 54.31 C ATOM 443 CE3 TRP A 29 14.343 -10.867 5.446 1.00 64.50 C ATOM 444 CZ2 TRP A 29 12.973 -12.883 6.838 1.00 43.53 C ATOM 445 CZ3 TRP A 29 15.007 -11.923 6.025 1.00 21.34 C ATOM 446 CH2 TRP A 29 14.323 -12.921 6.712 1.00 73.24 C ATOM 0 H TRP A 29 9.818 -7.305 3.616 1.00 61.14 H new ATOM 0 HA TRP A 29 11.651 -7.324 5.932 1.00 64.52 H new ATOM 0 HB2 TRP A 29 11.799 -8.757 3.261 1.00 45.44 H new ATOM 0 HB3 TRP A 29 13.245 -8.396 4.182 1.00 45.44 H new ATOM 0 HD1 TRP A 29 9.840 -9.915 5.346 1.00 4.35 H new ATOM 0 HE1 TRP A 29 10.253 -12.075 6.657 1.00 71.33 H new ATOM 0 HE3 TRP A 29 14.890 -10.102 4.915 1.00 64.50 H new ATOM 0 HZ2 TRP A 29 12.437 -13.653 7.374 1.00 43.53 H new ATOM 0 HZ3 TRP A 29 16.083 -11.979 5.945 1.00 21.34 H new ATOM 0 HH2 TRP A 29 14.875 -13.738 7.152 1.00 73.24 H new ATOM 457 N ARG A 30 13.004 -5.493 5.027 1.00 34.41 N ATOM 458 CA ARG A 30 13.716 -4.293 4.628 1.00 0.12 C ATOM 459 C ARG A 30 14.947 -4.663 3.858 1.00 43.42 C ATOM 460 O ARG A 30 15.865 -5.218 4.448 1.00 73.11 O ATOM 461 CB ARG A 30 14.211 -3.544 5.881 1.00 63.03 C ATOM 462 CG ARG A 30 13.158 -2.859 6.722 1.00 42.04 C ATOM 463 CD ARG A 30 12.962 -1.422 6.292 1.00 43.33 C ATOM 464 NE ARG A 30 14.227 -0.654 6.368 1.00 43.34 N ATOM 465 CZ ARG A 30 14.417 0.595 5.889 1.00 71.43 C ATOM 466 NH1 ARG A 30 13.400 1.294 5.406 1.00 54.34 N ATOM 467 NH2 ARG A 30 15.621 1.150 5.940 1.00 50.34 N ATOM 0 H ARG A 30 13.276 -5.841 5.946 1.00 34.41 H new ATOM 0 HA ARG A 30 13.038 -3.682 4.032 1.00 0.12 H new ATOM 0 HB2 ARG A 30 14.743 -4.254 6.514 1.00 63.03 H new ATOM 0 HB3 ARG A 30 14.935 -2.793 5.565 1.00 63.03 H new ATOM 0 HG2 ARG A 30 12.214 -3.398 6.638 1.00 42.04 H new ATOM 0 HG3 ARG A 30 13.450 -2.890 7.772 1.00 42.04 H new ATOM 0 HD2 ARG A 30 12.580 -1.396 5.271 1.00 43.33 H new ATOM 0 HD3 ARG A 30 12.211 -0.951 6.926 1.00 43.33 H new ATOM 0 HE ARG A 30 15.021 -1.107 6.820 1.00 43.34 H new ATOM 0 HH11 ARG A 30 12.464 0.890 5.394 1.00 54.34 H new ATOM 0 HH12 ARG A 30 13.554 2.236 5.047 1.00 54.34 H new ATOM 0 HH21 ARG A 30 16.404 0.634 6.341 1.00 50.34 H new ATOM 0 HH22 ARG A 30 15.764 2.093 5.578 1.00 50.34 H new ATOM 481 N CYS A 31 14.995 -4.426 2.578 1.00 32.31 N ATOM 482 CA CYS A 31 16.265 -4.561 1.934 1.00 14.05 C ATOM 483 C CYS A 31 17.080 -3.405 2.361 1.00 53.41 C ATOM 484 O CYS A 31 16.636 -2.254 2.270 1.00 41.33 O ATOM 485 CB CYS A 31 16.201 -4.616 0.418 1.00 21.52 C ATOM 486 SG CYS A 31 15.462 -6.091 -0.215 1.00 32.14 S ATOM 0 H CYS A 31 14.211 -4.152 1.986 1.00 32.31 H new ATOM 0 HA CYS A 31 16.696 -5.518 2.229 1.00 14.05 H new ATOM 0 HB2 CYS A 31 15.638 -3.755 0.057 1.00 21.52 H new ATOM 0 HB3 CYS A 31 17.211 -4.527 0.018 1.00 21.52 H new ATOM 0 HG CYS A 31 16.390 -6.963 -0.478 1.00 32.14 H new ATOM 492 N LYS A 32 18.196 -3.695 2.916 1.00 2.11 N ATOM 493 CA LYS A 32 19.085 -2.697 3.334 1.00 61.22 C ATOM 494 C LYS A 32 20.432 -3.083 2.773 1.00 55.24 C ATOM 495 O LYS A 32 20.533 -4.160 2.166 1.00 70.04 O ATOM 496 CB LYS A 32 19.036 -2.547 4.876 1.00 23.30 C ATOM 497 CG LYS A 32 19.749 -1.311 5.432 1.00 41.20 C ATOM 498 CD LYS A 32 19.288 -0.971 6.848 1.00 53.52 C ATOM 499 CE LYS A 32 19.519 -2.101 7.830 1.00 61.35 C ATOM 500 NZ LYS A 32 19.013 -1.772 9.173 1.00 71.12 N ATOM 0 H LYS A 32 18.516 -4.647 3.092 1.00 2.11 H new ATOM 0 HA LYS A 32 18.828 -1.704 2.964 1.00 61.22 H new ATOM 0 HB2 LYS A 32 17.992 -2.517 5.189 1.00 23.30 H new ATOM 0 HB3 LYS A 32 19.479 -3.436 5.326 1.00 23.30 H new ATOM 0 HG2 LYS A 32 20.825 -1.484 5.433 1.00 41.20 H new ATOM 0 HG3 LYS A 32 19.563 -0.460 4.776 1.00 41.20 H new ATOM 0 HD2 LYS A 32 19.817 -0.082 7.193 1.00 53.52 H new ATOM 0 HD3 LYS A 32 18.227 -0.724 6.830 1.00 53.52 H new ATOM 0 HE2 LYS A 32 19.027 -3.004 7.467 1.00 61.35 H new ATOM 0 HE3 LYS A 32 20.585 -2.320 7.887 1.00 61.35 H new ATOM 0 HZ1 LYS A 32 19.190 -2.570 9.816 1.00 71.12 H new ATOM 0 HZ2 LYS A 32 19.500 -0.925 9.530 1.00 71.12 H new ATOM 0 HZ3 LYS A 32 17.991 -1.588 9.123 1.00 71.12 H new ATOM 514 N ILE A 33 21.440 -2.260 2.995 1.00 53.21 N ATOM 515 CA ILE A 33 22.755 -2.360 2.345 1.00 51.11 C ATOM 516 C ILE A 33 23.424 -3.747 2.353 1.00 71.55 C ATOM 517 O ILE A 33 24.343 -3.976 1.567 1.00 44.21 O ATOM 518 CB ILE A 33 23.739 -1.268 2.835 1.00 60.42 C ATOM 519 CG1 ILE A 33 23.988 -1.382 4.340 1.00 43.00 C ATOM 520 CG2 ILE A 33 23.181 0.110 2.497 1.00 70.54 C ATOM 521 CD1 ILE A 33 24.984 -0.371 4.875 1.00 54.41 C ATOM 0 H ILE A 33 21.376 -1.479 3.648 1.00 53.21 H new ATOM 0 HA ILE A 33 22.515 -2.184 1.296 1.00 51.11 H new ATOM 0 HB ILE A 33 24.693 -1.410 2.327 1.00 60.42 H new ATOM 0 HG12 ILE A 33 23.041 -1.258 4.866 1.00 43.00 H new ATOM 0 HG13 ILE A 33 24.348 -2.386 4.564 1.00 43.00 H new ATOM 0 HG21 ILE A 33 23.874 0.878 2.842 1.00 70.54 H new ATOM 0 HG22 ILE A 33 23.052 0.196 1.418 1.00 70.54 H new ATOM 0 HG23 ILE A 33 22.218 0.243 2.989 1.00 70.54 H new ATOM 0 HD11 ILE A 33 25.108 -0.515 5.948 1.00 54.41 H new ATOM 0 HD12 ILE A 33 25.944 -0.508 4.378 1.00 54.41 H new ATOM 0 HD13 ILE A 33 24.617 0.637 4.684 1.00 54.41 H new ATOM 533 N LYS A 34 22.992 -4.656 3.215 1.00 24.30 N ATOM 534 CA LYS A 34 23.525 -6.001 3.164 1.00 53.32 C ATOM 535 C LYS A 34 22.612 -6.930 2.366 1.00 13.24 C ATOM 536 O LYS A 34 23.069 -7.600 1.433 1.00 55.23 O ATOM 537 CB LYS A 34 23.776 -6.584 4.559 1.00 23.32 C ATOM 538 CG LYS A 34 24.818 -5.828 5.363 1.00 64.04 C ATOM 539 CD LYS A 34 25.137 -6.505 6.694 1.00 72.23 C ATOM 540 CE LYS A 34 25.832 -7.855 6.512 1.00 33.13 C ATOM 541 NZ LYS A 34 27.112 -7.744 5.770 1.00 14.31 N ATOM 0 H LYS A 34 22.292 -4.490 3.939 1.00 24.30 H new ATOM 0 HA LYS A 34 24.487 -5.930 2.657 1.00 53.32 H new ATOM 0 HB2 LYS A 34 22.838 -6.590 5.114 1.00 23.32 H new ATOM 0 HB3 LYS A 34 24.093 -7.622 4.457 1.00 23.32 H new ATOM 0 HG2 LYS A 34 25.732 -5.741 4.776 1.00 64.04 H new ATOM 0 HG3 LYS A 34 24.462 -4.815 5.551 1.00 64.04 H new ATOM 0 HD2 LYS A 34 25.774 -5.849 7.288 1.00 72.23 H new ATOM 0 HD3 LYS A 34 24.214 -6.648 7.256 1.00 72.23 H new ATOM 0 HE2 LYS A 34 26.021 -8.297 7.490 1.00 33.13 H new ATOM 0 HE3 LYS A 34 25.166 -8.533 5.979 1.00 33.13 H new ATOM 0 HZ1 LYS A 34 27.638 -8.638 5.849 1.00 14.31 H new ATOM 0 HZ2 LYS A 34 26.916 -7.545 4.768 1.00 14.31 H new ATOM 0 HZ3 LYS A 34 27.681 -6.972 6.172 1.00 14.31 H new ATOM 555 N LEU A 35 21.318 -6.925 2.705 1.00 71.11 N ATOM 556 CA LEU A 35 20.328 -7.834 2.180 1.00 31.34 C ATOM 557 C LEU A 35 18.964 -7.590 2.832 1.00 63.34 C ATOM 558 O LEU A 35 18.753 -6.530 3.444 1.00 43.12 O ATOM 559 CB LEU A 35 20.782 -9.291 2.350 1.00 30.21 C ATOM 560 CG LEU A 35 21.443 -9.739 3.688 1.00 55.32 C ATOM 561 CD1 LEU A 35 20.527 -9.613 4.886 1.00 71.02 C ATOM 562 CD2 LEU A 35 21.979 -11.157 3.568 1.00 14.23 C ATOM 0 H LEU A 35 20.932 -6.261 3.376 1.00 71.11 H new ATOM 0 HA LEU A 35 20.220 -7.645 1.112 1.00 31.34 H new ATOM 0 HB2 LEU A 35 19.911 -9.925 2.188 1.00 30.21 H new ATOM 0 HB3 LEU A 35 21.488 -9.509 1.548 1.00 30.21 H new ATOM 0 HG LEU A 35 22.271 -9.052 3.866 1.00 55.32 H new ATOM 0 HD11 LEU A 35 21.053 -9.942 5.782 1.00 71.02 H new ATOM 0 HD12 LEU A 35 20.224 -8.573 5.005 1.00 71.02 H new ATOM 0 HD13 LEU A 35 19.643 -10.233 4.735 1.00 71.02 H new ATOM 0 HD21 LEU A 35 22.437 -11.454 4.511 1.00 14.23 H new ATOM 0 HD22 LEU A 35 21.160 -11.837 3.333 1.00 14.23 H new ATOM 0 HD23 LEU A 35 22.724 -11.198 2.774 1.00 14.23 H new ATOM 574 N CYS A 36 18.054 -8.556 2.682 1.00 62.43 N ATOM 575 CA CYS A 36 16.709 -8.479 3.241 1.00 43.04 C ATOM 576 C CYS A 36 16.769 -8.609 4.765 1.00 14.41 C ATOM 577 O CYS A 36 17.339 -9.574 5.290 1.00 71.35 O ATOM 578 CB CYS A 36 15.867 -9.647 2.760 1.00 33.55 C ATOM 579 SG CYS A 36 16.113 -10.217 1.070 1.00 72.33 S ATOM 0 H CYS A 36 18.234 -9.417 2.166 1.00 62.43 H new ATOM 0 HA CYS A 36 16.282 -7.526 2.930 1.00 43.04 H new ATOM 0 HB2 CYS A 36 16.049 -10.489 3.428 1.00 33.55 H new ATOM 0 HB3 CYS A 36 14.818 -9.373 2.872 1.00 33.55 H new ATOM 0 HG CYS A 36 16.010 -11.512 1.030 1.00 72.33 H new ATOM 585 N LEU A 37 16.172 -7.687 5.454 1.00 53.12 N ATOM 586 CA LEU A 37 16.120 -7.694 6.896 1.00 14.34 C ATOM 587 C LEU A 37 14.691 -7.420 7.390 1.00 73.41 C ATOM 588 O LEU A 37 14.228 -6.288 7.340 1.00 3.55 O ATOM 589 CB LEU A 37 17.096 -6.640 7.431 1.00 0.02 C ATOM 590 CG LEU A 37 18.574 -6.926 7.201 1.00 44.42 C ATOM 591 CD1 LEU A 37 19.383 -5.702 7.524 1.00 41.31 C ATOM 592 CD2 LEU A 37 19.030 -8.094 8.059 1.00 43.12 C ATOM 0 H LEU A 37 15.696 -6.891 5.029 1.00 53.12 H new ATOM 0 HA LEU A 37 16.410 -8.677 7.267 1.00 14.34 H new ATOM 0 HB2 LEU A 37 16.855 -5.682 6.970 1.00 0.02 H new ATOM 0 HB3 LEU A 37 16.929 -6.529 8.502 1.00 0.02 H new ATOM 0 HG LEU A 37 18.722 -7.189 6.154 1.00 44.42 H new ATOM 0 HD11 LEU A 37 20.440 -5.910 7.358 1.00 41.31 H new ATOM 0 HD12 LEU A 37 19.070 -4.879 6.881 1.00 41.31 H new ATOM 0 HD13 LEU A 37 19.227 -5.427 8.567 1.00 41.31 H new ATOM 0 HD21 LEU A 37 20.089 -8.284 7.882 1.00 43.12 H new ATOM 0 HD22 LEU A 37 18.876 -7.855 9.111 1.00 43.12 H new ATOM 0 HD23 LEU A 37 18.453 -8.982 7.801 1.00 43.12 H new ATOM 604 N LYS A 38 13.982 -8.493 7.771 1.00 70.13 N ATOM 605 CA LYS A 38 12.624 -8.464 8.339 1.00 5.14 C ATOM 606 C LYS A 38 12.392 -7.267 9.266 1.00 12.25 C ATOM 607 O LYS A 38 13.189 -6.993 10.181 1.00 34.44 O ATOM 608 CB LYS A 38 12.375 -9.775 9.098 1.00 42.35 C ATOM 609 CG LYS A 38 10.994 -9.907 9.712 1.00 43.12 C ATOM 610 CD LYS A 38 10.827 -11.244 10.410 1.00 65.51 C ATOM 611 CE LYS A 38 9.477 -11.349 11.095 1.00 5.11 C ATOM 612 NZ LYS A 38 8.349 -11.227 10.143 1.00 3.34 N ATOM 0 H LYS A 38 14.351 -9.440 7.689 1.00 70.13 H new ATOM 0 HA LYS A 38 11.920 -8.357 7.514 1.00 5.14 H new ATOM 0 HB2 LYS A 38 12.534 -10.609 8.414 1.00 42.35 H new ATOM 0 HB3 LYS A 38 13.119 -9.866 9.890 1.00 42.35 H new ATOM 0 HG2 LYS A 38 10.832 -9.099 10.425 1.00 43.12 H new ATOM 0 HG3 LYS A 38 10.237 -9.803 8.935 1.00 43.12 H new ATOM 0 HD2 LYS A 38 10.931 -12.050 9.684 1.00 65.51 H new ATOM 0 HD3 LYS A 38 11.621 -11.373 11.146 1.00 65.51 H new ATOM 0 HE2 LYS A 38 9.409 -12.305 11.613 1.00 5.11 H new ATOM 0 HE3 LYS A 38 9.395 -10.569 11.852 1.00 5.11 H new ATOM 0 HZ1 LYS A 38 7.458 -11.456 10.629 1.00 3.34 H new ATOM 0 HZ2 LYS A 38 8.305 -10.254 9.780 1.00 3.34 H new ATOM 0 HZ3 LYS A 38 8.490 -11.886 9.351 1.00 3.34 H new ATOM 626 N ILE A 39 11.332 -6.557 9.001 1.00 24.14 N ATOM 627 CA ILE A 39 10.973 -5.399 9.760 1.00 12.21 C ATOM 628 C ILE A 39 9.839 -5.760 10.712 1.00 21.33 C ATOM 629 O ILE A 39 8.742 -6.096 10.250 1.00 62.45 O ATOM 630 CB ILE A 39 10.614 -4.182 8.841 1.00 2.11 C ATOM 631 CG1 ILE A 39 10.185 -2.950 9.662 1.00 63.30 C ATOM 632 CG2 ILE A 39 9.589 -4.541 7.764 1.00 14.02 C ATOM 633 CD1 ILE A 39 9.787 -1.751 8.823 1.00 14.33 C ATOM 634 OXT ILE A 39 10.051 -5.744 11.937 1.00 0.00 O ATOM 0 H ILE A 39 10.686 -6.771 8.241 1.00 24.14 H new ATOM 0 HA ILE A 39 11.834 -5.078 10.347 1.00 12.21 H new ATOM 0 HB ILE A 39 11.529 -3.912 8.313 1.00 2.11 H new ATOM 0 HG12 ILE A 39 9.346 -3.227 10.300 1.00 63.30 H new ATOM 0 HG13 ILE A 39 11.005 -2.663 10.320 1.00 63.30 H new ATOM 0 HG21 ILE A 39 9.377 -3.661 7.156 1.00 14.02 H new ATOM 0 HG22 ILE A 39 9.989 -5.332 7.130 1.00 14.02 H new ATOM 0 HG23 ILE A 39 8.669 -4.885 8.237 1.00 14.02 H new ATOM 0 HD11 ILE A 39 9.499 -0.928 9.478 1.00 14.33 H new ATOM 0 HD12 ILE A 39 10.630 -1.444 8.204 1.00 14.33 H new ATOM 0 HD13 ILE A 39 8.945 -2.017 8.184 1.00 14.33 H new TER 646 ILE A 39