USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 18 CYS SG : rot 117:sc= 0.497 USER MOD Set 1.2: A 37 CYS SG : rot -42:sc= 1.95 USER MOD Set 2.1: A 3 GLN : amide:sc= -0.574 K(o=-1.4,f=-12!) USER MOD Set 2.2: A 6 LYS NZ :NH3+ -159:sc= 0.384 (180deg=0) USER MOD Set 2.3: A 28 MET CE :methyl 154:sc= -1.22 (180deg=-2.29) USER MOD Set 3.1: A 4 CYS SG : rot -64:sc= 3 USER MOD Set 3.2: A 11 CYS SG : rot -28:sc= 1.26 USER MOD Set 3.3: A 30 CYS SG : rot -1:sc= 0.515 USER MOD Set 3.4: A 36 CYS SG : rot -152:sc= -1.31! USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -2.24 K(o=-2.2,f=-2.9!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HE2:sc= 0.571 K(o=0.57,f=-2.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= -0.155 (180deg=-0.348) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= 0.773 (180deg=-0.123!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.129 -4.460 -3.208 1.00 0.00 N ATOM 2 CA TYR A 1 -8.772 -5.017 -3.072 1.00 0.00 C ATOM 3 C TYR A 1 -8.054 -5.275 -4.404 1.00 0.00 C ATOM 4 O TYR A 1 -6.819 -5.231 -4.427 1.00 0.00 O ATOM 5 CB TYR A 1 -8.720 -6.222 -2.112 1.00 0.00 C ATOM 6 CG TYR A 1 -8.871 -7.645 -2.658 1.00 0.00 C ATOM 7 CD1 TYR A 1 -9.880 -8.000 -3.574 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.038 -8.666 -2.156 1.00 0.00 C ATOM 9 CE1 TYR A 1 -10.064 -9.342 -3.956 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.232 -10.013 -2.503 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.262 -10.364 -3.398 1.00 0.00 C ATOM 12 OH TYR A 1 -9.492 -11.673 -3.701 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.542 -4.316 -2.264 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.082 -3.549 -3.707 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.723 -5.121 -3.749 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.189 -4.224 -2.604 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.766 -6.176 -1.586 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.502 -6.076 -1.367 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -10.519 -7.234 -3.988 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.230 -8.406 -1.488 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -10.824 -9.593 -4.681 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -7.594 -10.777 -2.085 1.00 0.00 H new ATOM 0 HH TYR A 1 -8.844 -12.237 -3.229 1.00 0.00 H new ATOM 22 N LYS A 2 -8.771 -5.575 -5.501 1.00 0.00 N ATOM 23 CA LYS A 2 -8.228 -6.274 -6.669 1.00 0.00 C ATOM 24 C LYS A 2 -7.010 -5.565 -7.272 1.00 0.00 C ATOM 25 O LYS A 2 -5.940 -6.154 -7.374 1.00 0.00 O ATOM 26 CB LYS A 2 -9.355 -6.491 -7.703 1.00 0.00 C ATOM 27 CG LYS A 2 -9.269 -7.872 -8.369 1.00 0.00 C ATOM 28 CD LYS A 2 -10.203 -7.940 -9.585 1.00 0.00 C ATOM 29 CE LYS A 2 -10.129 -9.318 -10.252 1.00 0.00 C ATOM 30 NZ LYS A 2 -11.027 -9.423 -11.420 1.00 0.00 N ATOM 0 H LYS A 2 -9.757 -5.333 -5.598 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.856 -7.246 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.322 -6.385 -7.212 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.299 -5.716 -8.468 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.243 -8.070 -8.679 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.540 -8.646 -7.651 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.228 -7.736 -9.274 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.928 -7.168 -10.304 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.104 -9.513 -10.566 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.391 -10.086 -9.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.943 -10.371 -11.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.009 -9.263 -11.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.762 -8.708 -12.127 1.00 0.00 H new ATOM 44 N GLN A 3 -7.138 -4.295 -7.662 1.00 0.00 N ATOM 45 CA GLN A 3 -6.055 -3.523 -8.274 1.00 0.00 C ATOM 46 C GLN A 3 -4.840 -3.446 -7.345 1.00 0.00 C ATOM 47 O GLN A 3 -3.706 -3.519 -7.810 1.00 0.00 O ATOM 48 CB GLN A 3 -6.579 -2.117 -8.634 1.00 0.00 C ATOM 49 CG GLN A 3 -7.404 -2.107 -9.931 1.00 0.00 C ATOM 50 CD GLN A 3 -6.589 -2.440 -11.184 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.389 -2.187 -11.262 1.00 0.00 O ATOM 52 NE2 GLN A 3 -7.195 -3.085 -12.168 1.00 0.00 N ATOM 0 H GLN A 3 -8.006 -3.768 -7.561 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.726 -4.023 -9.185 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.192 -1.741 -7.815 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.735 -1.435 -8.739 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -8.219 -2.825 -9.838 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.858 -1.124 -10.055 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -8.191 -3.295 -12.103 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.666 -3.372 -12.991 1.00 0.00 H new ATOM 61 N CYS A 4 -5.038 -3.314 -6.033 1.00 0.00 N ATOM 62 CA CYS A 4 -3.921 -3.219 -5.102 1.00 0.00 C ATOM 63 C CYS A 4 -3.102 -4.503 -5.086 1.00 0.00 C ATOM 64 O CYS A 4 -1.879 -4.472 -5.244 1.00 0.00 O ATOM 65 CB CYS A 4 -4.440 -2.874 -3.710 1.00 0.00 C ATOM 66 SG CYS A 4 -3.494 -1.592 -2.884 1.00 0.00 S ATOM 0 H CYS A 4 -5.958 -3.271 -5.596 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.256 -2.422 -5.434 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.479 -2.553 -3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.430 -3.774 -3.095 1.00 0.00 H new ATOM 0 HG CYS A 4 -2.285 -2.017 -2.666 1.00 0.00 H new ATOM 71 N HIS A 5 -3.801 -5.619 -4.896 1.00 0.00 N ATOM 72 CA HIS A 5 -3.226 -6.956 -4.895 1.00 0.00 C ATOM 73 C HIS A 5 -2.500 -7.253 -6.207 1.00 0.00 C ATOM 74 O HIS A 5 -1.375 -7.743 -6.168 1.00 0.00 O ATOM 75 CB HIS A 5 -4.339 -7.951 -4.553 1.00 0.00 C ATOM 76 CG HIS A 5 -4.524 -8.065 -3.069 1.00 0.00 C ATOM 77 ND1 HIS A 5 -3.970 -9.056 -2.298 1.00 0.00 N ATOM 78 CD2 HIS A 5 -5.113 -7.157 -2.233 1.00 0.00 C ATOM 79 CE1 HIS A 5 -4.228 -8.770 -1.019 1.00 0.00 C ATOM 80 NE2 HIS A 5 -4.972 -7.652 -0.929 1.00 0.00 N ATOM 0 H HIS A 5 -4.808 -5.616 -4.735 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.451 -7.045 -4.134 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.272 -7.630 -5.015 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.097 -8.929 -4.969 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.595 -6.235 -2.522 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -3.888 -9.353 -0.176 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.358 -7.244 -0.078 1.00 0.00 H new ATOM 88 N LYS A 6 -3.053 -6.838 -7.347 1.00 0.00 N ATOM 89 CA LYS A 6 -2.435 -6.966 -8.665 1.00 0.00 C ATOM 90 C LYS A 6 -0.986 -6.456 -8.718 1.00 0.00 C ATOM 91 O LYS A 6 -0.134 -7.141 -9.285 1.00 0.00 O ATOM 92 CB LYS A 6 -3.359 -6.289 -9.680 1.00 0.00 C ATOM 93 CG LYS A 6 -3.029 -6.620 -11.142 1.00 0.00 C ATOM 94 CD LYS A 6 -2.504 -5.394 -11.890 1.00 0.00 C ATOM 95 CE LYS A 6 -3.596 -4.330 -12.031 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.167 -3.135 -12.785 1.00 0.00 N ATOM 0 H LYS A 6 -3.969 -6.391 -7.379 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.332 -8.022 -8.915 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.387 -6.586 -9.474 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.305 -5.209 -9.541 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.284 -7.415 -11.177 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.922 -6.997 -11.641 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.650 -4.976 -11.357 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.149 -5.690 -12.877 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.459 -4.772 -12.528 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.923 -4.024 -11.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.788 -2.335 -12.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.187 -2.898 -12.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.224 -3.329 -13.805 1.00 0.00 H new ATOM 110 N LYS A 7 -0.640 -5.302 -8.116 1.00 0.00 N ATOM 111 CA LYS A 7 0.760 -4.828 -8.146 1.00 0.00 C ATOM 112 C LYS A 7 1.683 -5.603 -7.193 1.00 0.00 C ATOM 113 O LYS A 7 2.853 -5.246 -7.044 1.00 0.00 O ATOM 114 CB LYS A 7 0.882 -3.311 -7.898 1.00 0.00 C ATOM 115 CG LYS A 7 1.865 -2.635 -8.873 1.00 0.00 C ATOM 116 CD LYS A 7 1.575 -1.134 -9.016 1.00 0.00 C ATOM 117 CE LYS A 7 2.833 -0.281 -8.964 1.00 0.00 C ATOM 118 NZ LYS A 7 3.656 -0.307 -10.189 1.00 0.00 N ATOM 0 H LYS A 7 -1.289 -4.694 -7.616 1.00 0.00 H new ATOM 0 HA LYS A 7 1.099 -5.029 -9.162 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.100 -2.849 -7.998 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.213 -3.138 -6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.886 -2.777 -8.518 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.797 -3.114 -9.850 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.061 -0.957 -9.961 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.898 -0.823 -8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.546 0.750 -8.759 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.445 -0.614 -8.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.489 0.302 -10.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.965 -1.282 -10.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.094 0.041 -10.992 1.00 0.00 H new ATOM 132 N GLY A 8 1.176 -6.614 -6.490 1.00 0.00 N ATOM 133 CA GLY A 8 1.857 -7.324 -5.418 1.00 0.00 C ATOM 134 C GLY A 8 1.415 -6.870 -4.041 1.00 0.00 C ATOM 135 O GLY A 8 1.902 -7.408 -3.040 1.00 0.00 O ATOM 0 H GLY A 8 0.237 -6.974 -6.663 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.671 -8.393 -5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.933 -7.177 -5.516 1.00 0.00 H new ATOM 139 N GLY A 9 0.526 -5.878 -3.978 1.00 0.00 N ATOM 140 CA GLY A 9 0.088 -5.258 -2.750 1.00 0.00 C ATOM 141 C GLY A 9 -0.800 -6.119 -1.864 1.00 0.00 C ATOM 142 O GLY A 9 -1.072 -7.287 -2.139 1.00 0.00 O ATOM 0 H GLY A 9 0.085 -5.481 -4.808 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.968 -4.964 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.452 -4.344 -2.997 1.00 0.00 H new ATOM 146 N HIS A 10 -1.261 -5.487 -0.784 1.00 0.00 N ATOM 147 CA HIS A 10 -2.271 -5.983 0.136 1.00 0.00 C ATOM 148 C HIS A 10 -3.248 -4.909 0.647 1.00 0.00 C ATOM 149 O HIS A 10 -4.297 -5.250 1.193 1.00 0.00 O ATOM 150 CB HIS A 10 -1.582 -6.612 1.342 1.00 0.00 C ATOM 151 CG HIS A 10 -2.344 -7.787 1.880 1.00 0.00 C ATOM 152 ND1 HIS A 10 -3.679 -7.773 2.204 1.00 0.00 N ATOM 153 CD2 HIS A 10 -1.878 -9.060 2.053 1.00 0.00 C ATOM 154 CE1 HIS A 10 -4.022 -9.013 2.566 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.958 -9.833 2.494 1.00 0.00 N ATOM 0 H HIS A 10 -0.917 -4.564 -0.518 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.861 -6.705 -0.429 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.578 -6.930 1.060 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.471 -5.863 2.126 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -4.297 -6.962 2.174 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.869 -9.404 1.882 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.013 -9.314 2.873 1.00 0.00 H new ATOM 163 N CYS A 11 -2.873 -3.629 0.524 1.00 0.00 N ATOM 164 CA CYS A 11 -3.364 -2.496 1.307 1.00 0.00 C ATOM 165 C CYS A 11 -2.891 -2.588 2.762 1.00 0.00 C ATOM 166 O CYS A 11 -3.110 -3.597 3.424 1.00 0.00 O ATOM 167 CB CYS A 11 -4.896 -2.339 1.244 1.00 0.00 C ATOM 168 SG CYS A 11 -5.666 -2.469 -0.393 1.00 0.00 S ATOM 0 H CYS A 11 -2.178 -3.344 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.938 -1.602 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.342 -3.096 1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.155 -1.368 1.665 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.820 -2.085 -1.302 1.00 0.00 H new ATOM 173 N PHE A 12 -2.246 -1.539 3.280 1.00 0.00 N ATOM 174 CA PHE A 12 -1.890 -1.401 4.694 1.00 0.00 C ATOM 175 C PHE A 12 -2.185 0.047 5.124 1.00 0.00 C ATOM 176 O PHE A 12 -2.243 0.931 4.264 1.00 0.00 O ATOM 177 CB PHE A 12 -0.399 -1.766 4.904 1.00 0.00 C ATOM 178 CG PHE A 12 0.026 -3.126 4.414 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.571 -4.254 4.982 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.023 -3.275 3.434 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.278 -5.532 4.493 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.315 -4.560 2.932 1.00 0.00 C ATOM 183 CZ PHE A 12 0.650 -5.683 3.447 1.00 0.00 C ATOM 0 H PHE A 12 -1.950 -0.744 2.714 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.479 -2.083 5.308 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.212 -1.015 4.404 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.176 -1.700 5.969 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.263 -4.139 5.803 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.561 -2.413 3.069 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.763 -6.399 4.917 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.051 -4.680 2.151 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.851 -6.663 3.040 1.00 0.00 H new ATOM 193 N PRO A 13 -2.364 0.352 6.414 1.00 0.00 N ATOM 194 CA PRO A 13 -2.613 1.727 6.826 1.00 0.00 C ATOM 195 C PRO A 13 -1.355 2.561 6.588 1.00 0.00 C ATOM 196 O PRO A 13 -0.255 2.015 6.636 1.00 0.00 O ATOM 197 CB PRO A 13 -3.018 1.639 8.287 1.00 0.00 C ATOM 198 CG PRO A 13 -2.456 0.314 8.798 1.00 0.00 C ATOM 199 CD PRO A 13 -2.323 -0.553 7.550 1.00 0.00 C ATOM 0 HA PRO A 13 -3.402 2.221 6.259 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.617 2.478 8.855 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.102 1.671 8.394 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.492 0.454 9.288 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.122 -0.143 9.530 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.389 -1.115 7.565 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.132 -1.281 7.495 1.00 0.00 H new ATOM 207 N LYS A 14 -1.466 3.872 6.341 1.00 0.00 N ATOM 208 CA LYS A 14 -0.298 4.760 6.321 1.00 0.00 C ATOM 209 C LYS A 14 0.446 4.616 7.638 1.00 0.00 C ATOM 210 O LYS A 14 1.668 4.510 7.575 1.00 0.00 O ATOM 211 CB LYS A 14 -0.696 6.214 5.992 1.00 0.00 C ATOM 212 CG LYS A 14 0.390 7.276 6.281 1.00 0.00 C ATOM 213 CD LYS A 14 0.909 8.063 5.067 1.00 0.00 C ATOM 214 CE LYS A 14 1.788 7.256 4.092 1.00 0.00 C ATOM 215 NZ LYS A 14 2.286 8.093 2.974 1.00 0.00 N ATOM 0 H LYS A 14 -2.352 4.341 6.152 1.00 0.00 H new ATOM 0 HA LYS A 14 0.380 4.469 5.519 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.965 6.270 4.937 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.590 6.467 6.563 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.009 7.986 7.005 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.237 6.780 6.755 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.055 8.459 4.518 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.482 8.918 5.426 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.634 6.831 4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.214 6.420 3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.873 7.513 2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.479 8.478 2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.856 8.876 3.354 1.00 0.00 H new ATOM 229 N GLU A 15 -0.262 4.469 8.760 1.00 0.00 N ATOM 230 CA GLU A 15 0.332 4.357 10.091 1.00 0.00 C ATOM 231 C GLU A 15 1.396 3.242 10.172 1.00 0.00 C ATOM 232 O GLU A 15 2.285 3.312 11.018 1.00 0.00 O ATOM 233 CB GLU A 15 -0.779 4.177 11.150 1.00 0.00 C ATOM 234 CG GLU A 15 -1.132 2.697 11.271 1.00 0.00 C ATOM 235 CD GLU A 15 -2.448 2.336 11.956 1.00 0.00 C ATOM 236 OE1 GLU A 15 -3.532 2.564 11.382 1.00 0.00 O ATOM 237 OE2 GLU A 15 -2.384 1.585 12.959 1.00 0.00 O ATOM 0 H GLU A 15 -1.281 4.424 8.768 1.00 0.00 H new ATOM 0 HA GLU A 15 0.863 5.285 10.301 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.444 4.562 12.113 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.662 4.750 10.867 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.149 2.273 10.267 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.325 2.203 11.812 1.00 0.00 H new ATOM 244 N LYS A 16 1.308 2.197 9.329 1.00 0.00 N ATOM 245 CA LYS A 16 2.259 1.085 9.323 1.00 0.00 C ATOM 246 C LYS A 16 3.643 1.473 8.822 1.00 0.00 C ATOM 247 O LYS A 16 4.586 0.766 9.142 1.00 0.00 O ATOM 248 CB LYS A 16 1.677 -0.088 8.509 1.00 0.00 C ATOM 249 CG LYS A 16 1.872 0.051 6.993 1.00 0.00 C ATOM 250 CD LYS A 16 3.053 -0.752 6.461 1.00 0.00 C ATOM 251 CE LYS A 16 2.899 -2.249 6.212 1.00 0.00 C ATOM 252 NZ LYS A 16 2.786 -3.090 7.425 1.00 0.00 N ATOM 0 H LYS A 16 0.569 2.106 8.632 1.00 0.00 H new ATOM 0 HA LYS A 16 2.402 0.777 10.359 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.143 -1.015 8.842 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.611 -0.172 8.722 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.963 -0.273 6.486 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.017 1.103 6.747 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.360 -0.295 5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.877 -0.622 7.162 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.013 -2.408 5.598 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.755 -2.593 5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.873 -4.092 7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.544 -2.840 8.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.862 -2.929 7.874 1.00 0.00 H new ATOM 266 N ILE A 17 3.698 2.519 7.996 1.00 0.00 N ATOM 267 CA ILE A 17 4.807 3.064 7.239 1.00 0.00 C ATOM 268 C ILE A 17 5.534 1.910 6.511 1.00 0.00 C ATOM 269 O ILE A 17 6.335 1.175 7.078 1.00 0.00 O ATOM 270 CB ILE A 17 5.626 3.941 8.220 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.107 5.410 8.164 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.122 3.985 7.851 1.00 0.00 C ATOM 273 CD1 ILE A 17 4.227 5.745 9.373 1.00 0.00 C ATOM 0 H ILE A 17 2.854 3.067 7.827 1.00 0.00 H new ATOM 0 HA ILE A 17 4.528 3.729 6.421 1.00 0.00 H new ATOM 0 HB ILE A 17 5.507 3.500 9.210 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.954 6.095 8.130 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.538 5.561 7.247 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.655 4.611 8.566 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.533 2.976 7.876 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.238 4.399 6.849 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.884 6.777 9.299 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.366 5.077 9.392 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.804 5.619 10.289 1.00 0.00 H new ATOM 285 N CYS A 18 5.217 1.697 5.224 1.00 0.00 N ATOM 286 CA CYS A 18 6.015 0.752 4.445 1.00 0.00 C ATOM 287 C CYS A 18 7.337 1.445 4.135 1.00 0.00 C ATOM 288 O CYS A 18 7.316 2.554 3.594 1.00 0.00 O ATOM 289 CB CYS A 18 5.346 0.322 3.138 1.00 0.00 C ATOM 290 SG CYS A 18 6.526 -0.322 1.924 1.00 0.00 S ATOM 0 H CYS A 18 4.450 2.145 4.724 1.00 0.00 H new ATOM 0 HA CYS A 18 6.144 -0.160 5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.599 -0.442 3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.818 1.173 2.708 1.00 0.00 H new ATOM 0 HG CYS A 18 6.257 -1.570 1.677 1.00 0.00 H new ATOM 295 N LEU A 19 8.450 0.762 4.392 1.00 0.00 N ATOM 296 CA LEU A 19 9.786 1.218 4.046 1.00 0.00 C ATOM 297 C LEU A 19 10.566 0.014 3.508 1.00 0.00 C ATOM 298 O LEU A 19 10.258 -1.116 3.898 1.00 0.00 O ATOM 299 CB LEU A 19 10.421 1.892 5.280 1.00 0.00 C ATOM 300 CG LEU A 19 10.972 3.313 5.028 1.00 0.00 C ATOM 301 CD1 LEU A 19 9.930 4.281 4.448 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.512 3.871 6.344 1.00 0.00 C ATOM 0 H LEU A 19 8.443 -0.145 4.858 1.00 0.00 H new ATOM 0 HA LEU A 19 9.784 1.975 3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.676 1.942 6.074 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.232 1.262 5.644 1.00 0.00 H new ATOM 0 HG LEU A 19 11.760 3.226 4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.387 5.259 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.569 3.898 3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.094 4.374 5.141 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.904 4.875 6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.708 3.911 7.079 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.309 3.226 6.713 1.00 0.00 H new ATOM 314 N PRO A 20 11.551 0.216 2.618 1.00 0.00 N ATOM 315 CA PRO A 20 11.915 1.484 2.005 1.00 0.00 C ATOM 316 C PRO A 20 10.790 2.105 1.159 1.00 0.00 C ATOM 317 O PRO A 20 9.838 1.399 0.807 1.00 0.00 O ATOM 318 CB PRO A 20 13.117 1.188 1.137 1.00 0.00 C ATOM 319 CG PRO A 20 13.017 -0.298 0.825 1.00 0.00 C ATOM 320 CD PRO A 20 12.422 -0.828 2.123 1.00 0.00 C ATOM 0 HA PRO A 20 12.121 2.219 2.783 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.103 1.785 0.225 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.047 1.421 1.656 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.376 -0.497 -0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 20 13.989 -0.740 0.606 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.867 -1.750 1.950 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.205 -1.058 2.846 1.00 0.00 H new ATOM 328 N PRO A 21 10.849 3.421 0.878 1.00 0.00 N ATOM 329 CA PRO A 21 9.803 4.157 0.177 1.00 0.00 C ATOM 330 C PRO A 21 9.827 3.859 -1.339 1.00 0.00 C ATOM 331 O PRO A 21 10.086 4.754 -2.149 1.00 0.00 O ATOM 332 CB PRO A 21 10.021 5.623 0.570 1.00 0.00 C ATOM 333 CG PRO A 21 11.528 5.717 0.774 1.00 0.00 C ATOM 334 CD PRO A 21 11.902 4.337 1.304 1.00 0.00 C ATOM 0 HA PRO A 21 8.793 3.859 0.459 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.679 6.303 -0.210 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.476 5.880 1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.046 5.943 -0.158 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.789 6.503 1.482 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.870 4.022 0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.986 4.350 2.391 1.00 0.00 H new ATOM 342 N SER A 22 9.575 2.602 -1.720 1.00 0.00 N ATOM 343 CA SER A 22 9.582 2.128 -3.102 1.00 0.00 C ATOM 344 C SER A 22 8.552 1.035 -3.417 1.00 0.00 C ATOM 345 O SER A 22 8.255 0.806 -4.589 1.00 0.00 O ATOM 346 CB SER A 22 10.999 1.678 -3.474 1.00 0.00 C ATOM 347 OG SER A 22 11.631 0.907 -2.455 1.00 0.00 O ATOM 0 H SER A 22 9.354 1.865 -1.050 1.00 0.00 H new ATOM 0 HA SER A 22 9.274 2.972 -3.719 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.957 1.091 -4.391 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.608 2.557 -3.686 1.00 0.00 H new ATOM 0 HG SER A 22 12.529 0.648 -2.750 1.00 0.00 H new ATOM 353 N SER A 23 7.984 0.347 -2.423 1.00 0.00 N ATOM 354 CA SER A 23 6.919 -0.633 -2.664 1.00 0.00 C ATOM 355 C SER A 23 5.560 -0.046 -2.366 1.00 0.00 C ATOM 356 O SER A 23 4.564 -0.593 -2.837 1.00 0.00 O ATOM 357 CB SER A 23 7.084 -1.864 -1.781 1.00 0.00 C ATOM 358 OG SER A 23 8.446 -2.213 -1.664 1.00 0.00 O ATOM 0 H SER A 23 8.244 0.450 -1.442 1.00 0.00 H new ATOM 0 HA SER A 23 6.993 -0.911 -3.715 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.667 -1.668 -0.793 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.524 -2.699 -2.203 1.00 0.00 H new ATOM 0 HG SER A 23 8.533 -3.004 -1.092 1.00 0.00 H new ATOM 364 N ASP A 24 5.481 1.016 -1.567 1.00 0.00 N ATOM 365 CA ASP A 24 4.273 1.799 -1.534 1.00 0.00 C ATOM 366 C ASP A 24 4.360 2.754 -2.715 1.00 0.00 C ATOM 367 O ASP A 24 4.926 3.846 -2.590 1.00 0.00 O ATOM 368 CB ASP A 24 4.050 2.589 -0.249 1.00 0.00 C ATOM 369 CG ASP A 24 2.765 3.415 -0.406 1.00 0.00 C ATOM 370 OD1 ASP A 24 1.816 2.964 -1.101 1.00 0.00 O ATOM 371 OD2 ASP A 24 2.692 4.480 0.239 1.00 0.00 O ATOM 0 H ASP A 24 6.227 1.340 -0.951 1.00 0.00 H new ATOM 0 HA ASP A 24 3.424 1.117 -1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 24 3.965 1.913 0.602 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.900 3.243 -0.053 1.00 0.00 H new ATOM 376 N PHE A 25 3.876 2.318 -3.874 1.00 0.00 N ATOM 377 CA PHE A 25 3.807 3.081 -5.126 1.00 0.00 C ATOM 378 C PHE A 25 2.671 4.116 -4.943 1.00 0.00 C ATOM 379 O PHE A 25 1.632 4.047 -5.598 1.00 0.00 O ATOM 380 CB PHE A 25 3.522 2.119 -6.308 1.00 0.00 C ATOM 381 CG PHE A 25 2.967 0.772 -5.897 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.631 0.726 -5.479 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.762 -0.384 -5.816 1.00 0.00 C ATOM 384 CE1 PHE A 25 1.089 -0.441 -4.943 1.00 0.00 C ATOM 385 CE2 PHE A 25 3.206 -1.575 -5.319 1.00 0.00 C ATOM 386 CZ PHE A 25 1.875 -1.605 -4.868 1.00 0.00 C ATOM 0 H PHE A 25 3.501 1.375 -3.976 1.00 0.00 H new ATOM 0 HA PHE A 25 4.745 3.589 -5.351 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.817 2.597 -6.988 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.446 1.963 -6.865 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.013 1.606 -5.573 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.794 -0.357 -6.134 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.070 -0.451 -4.587 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.805 -2.473 -5.283 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.458 -2.517 -4.466 1.00 0.00 H new ATOM 396 N GLY A 26 2.815 5.000 -3.953 1.00 0.00 N ATOM 397 CA GLY A 26 1.845 5.976 -3.477 1.00 0.00 C ATOM 398 C GLY A 26 0.390 5.525 -3.548 1.00 0.00 C ATOM 399 O GLY A 26 -0.446 6.322 -3.975 1.00 0.00 O ATOM 0 H GLY A 26 3.685 5.052 -3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.082 6.227 -2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.955 6.890 -4.060 1.00 0.00 H new ATOM 403 N LYS A 27 0.068 4.302 -3.096 1.00 0.00 N ATOM 404 CA LYS A 27 -1.214 3.618 -3.233 1.00 0.00 C ATOM 405 C LYS A 27 -1.603 3.301 -4.668 1.00 0.00 C ATOM 406 O LYS A 27 -1.491 4.090 -5.599 1.00 0.00 O ATOM 407 CB LYS A 27 -2.301 4.412 -2.477 1.00 0.00 C ATOM 408 CG LYS A 27 -3.704 3.813 -2.476 1.00 0.00 C ATOM 409 CD LYS A 27 -4.648 4.277 -3.605 1.00 0.00 C ATOM 410 CE LYS A 27 -5.490 5.515 -3.267 1.00 0.00 C ATOM 411 NZ LYS A 27 -6.369 5.926 -4.390 1.00 0.00 N ATOM 0 H LYS A 27 0.748 3.732 -2.592 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.110 2.634 -2.775 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.980 4.530 -1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.357 5.411 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.613 2.728 -2.531 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.174 4.045 -1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.053 4.490 -4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.319 3.456 -3.860 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.101 5.307 -2.389 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.828 6.341 -3.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.917 6.766 -4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.787 6.151 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.020 5.149 -4.623 1.00 0.00 H new ATOM 425 N MET A 28 -2.162 2.103 -4.787 1.00 0.00 N ATOM 426 CA MET A 28 -2.809 1.562 -5.962 1.00 0.00 C ATOM 427 C MET A 28 -4.289 1.886 -5.909 1.00 0.00 C ATOM 428 O MET A 28 -4.730 2.876 -6.487 1.00 0.00 O ATOM 429 CB MET A 28 -2.583 0.047 -6.052 1.00 0.00 C ATOM 430 CG MET A 28 -1.409 -0.251 -6.964 1.00 0.00 C ATOM 431 SD MET A 28 -1.658 0.110 -8.726 1.00 0.00 S ATOM 432 CE MET A 28 -2.962 -1.017 -9.224 1.00 0.00 C ATOM 0 H MET A 28 -2.173 1.444 -4.009 1.00 0.00 H new ATOM 0 HA MET A 28 -2.377 2.014 -6.855 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.394 -0.360 -5.059 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.481 -0.441 -6.431 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.549 0.320 -6.615 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.154 -1.306 -6.862 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.497 -0.600 -10.077 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.527 -1.977 -9.502 1.00 0.00 H new ATOM 0 HE3 MET A 28 -3.656 -1.160 -8.395 1.00 0.00 H new ATOM 442 N ASP A 29 -5.034 1.068 -5.163 1.00 0.00 N ATOM 443 CA ASP A 29 -6.482 1.123 -5.033 1.00 0.00 C ATOM 444 C ASP A 29 -6.889 0.762 -3.597 1.00 0.00 C ATOM 445 O ASP A 29 -7.926 0.152 -3.343 1.00 0.00 O ATOM 446 CB ASP A 29 -7.158 0.246 -6.078 1.00 0.00 C ATOM 447 CG ASP A 29 -8.668 0.497 -6.088 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.083 1.680 -6.050 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.432 -0.497 -6.083 1.00 0.00 O ATOM 0 H ASP A 29 -4.621 0.317 -4.610 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.825 2.140 -5.224 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.741 0.456 -7.063 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.959 -0.804 -5.865 1.00 0.00 H new ATOM 454 N CYS A 30 -6.026 1.086 -2.630 1.00 0.00 N ATOM 455 CA CYS A 30 -6.449 1.131 -1.237 1.00 0.00 C ATOM 456 C CYS A 30 -7.525 2.210 -1.087 1.00 0.00 C ATOM 457 O CYS A 30 -7.689 3.081 -1.953 1.00 0.00 O ATOM 458 CB CYS A 30 -5.287 1.516 -0.306 1.00 0.00 C ATOM 459 SG CYS A 30 -3.692 0.697 -0.520 1.00 0.00 S ATOM 0 H CYS A 30 -5.045 1.317 -2.787 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.817 0.141 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.123 2.589 -0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.613 1.340 0.719 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.776 -0.173 -1.482 1.00 0.00 H new ATOM 464 N ARG A 31 -8.118 2.255 0.104 1.00 0.00 N ATOM 465 CA ARG A 31 -8.723 3.468 0.642 1.00 0.00 C ATOM 466 C ARG A 31 -7.768 4.632 0.453 1.00 0.00 C ATOM 467 O ARG A 31 -6.559 4.431 0.555 1.00 0.00 O ATOM 468 CB ARG A 31 -9.011 3.347 2.139 1.00 0.00 C ATOM 469 CG ARG A 31 -9.250 1.920 2.616 1.00 0.00 C ATOM 470 CD ARG A 31 -9.586 1.862 4.096 1.00 0.00 C ATOM 471 NE ARG A 31 -10.428 0.716 4.457 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.854 0.493 5.701 1.00 0.00 C ATOM 473 NH1 ARG A 31 -10.238 1.076 6.723 1.00 0.00 N ATOM 474 NH2 ARG A 31 -11.913 -0.269 5.914 1.00 0.00 N ATOM 0 H ARG A 31 -8.192 1.448 0.724 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.661 3.626 0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.173 3.768 2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.887 3.950 2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.064 1.478 2.042 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.361 1.320 2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.660 1.819 4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.095 2.782 4.382 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.700 0.061 3.724 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.442 1.692 6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.561 0.908 7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.407 -0.688 5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.237 -0.438 6.866 1.00 0.00 H new ATOM 488 N TRP A 32 -8.284 5.839 0.264 1.00 0.00 N ATOM 489 CA TRP A 32 -7.424 6.967 -0.087 1.00 0.00 C ATOM 490 C TRP A 32 -6.467 7.281 1.059 1.00 0.00 C ATOM 491 O TRP A 32 -5.317 7.650 0.830 1.00 0.00 O ATOM 492 CB TRP A 32 -8.270 8.177 -0.522 1.00 0.00 C ATOM 493 CG TRP A 32 -7.580 9.475 -0.853 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.277 9.639 -1.189 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.182 10.801 -1.000 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.020 10.967 -1.453 1.00 0.00 N ATOM 497 CE2 TRP A 32 -7.163 11.725 -1.379 1.00 0.00 C ATOM 498 CE3 TRP A 32 -9.491 11.317 -0.871 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -7.418 13.086 -1.596 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -9.764 12.680 -1.102 1.00 0.00 C ATOM 501 CH2 TRP A 32 -8.728 13.564 -1.456 1.00 0.00 C ATOM 0 H TRP A 32 -9.276 6.063 0.345 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.806 6.701 -0.944 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.844 7.878 -1.399 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -8.986 8.380 0.274 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -5.547 8.845 -1.242 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.097 11.340 -1.675 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -10.297 10.655 -0.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -6.616 13.757 -1.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -10.775 13.048 -1.007 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -8.942 14.610 -1.620 1.00 0.00 H new ATOM 512 N ARG A 33 -6.903 7.085 2.302 1.00 0.00 N ATOM 513 CA ARG A 33 -6.052 7.321 3.458 1.00 0.00 C ATOM 514 C ARG A 33 -5.053 6.187 3.699 1.00 0.00 C ATOM 515 O ARG A 33 -4.043 6.396 4.374 1.00 0.00 O ATOM 516 CB ARG A 33 -6.980 7.539 4.655 1.00 0.00 C ATOM 517 CG ARG A 33 -6.252 8.070 5.891 1.00 0.00 C ATOM 518 CD ARG A 33 -7.254 8.803 6.796 1.00 0.00 C ATOM 519 NE ARG A 33 -6.607 9.838 7.604 1.00 0.00 N ATOM 520 CZ ARG A 33 -6.126 11.000 7.140 1.00 0.00 C ATOM 521 NH1 ARG A 33 -6.127 11.289 5.838 1.00 0.00 N ATOM 522 NH2 ARG A 33 -5.620 11.892 7.980 1.00 0.00 N ATOM 0 H ARG A 33 -7.843 6.763 2.531 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.430 8.200 3.290 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.766 8.240 4.375 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.468 6.597 4.905 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.788 7.247 6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.451 8.747 5.593 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.033 9.256 6.182 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.743 8.084 7.452 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.514 9.660 8.604 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.500 10.618 5.167 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.754 12.181 5.513 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.596 11.694 8.980 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.254 12.776 7.626 1.00 0.00 H new ATOM 536 N TRP A 34 -5.319 4.994 3.174 1.00 0.00 N ATOM 537 CA TRP A 34 -4.470 3.823 3.334 1.00 0.00 C ATOM 538 C TRP A 34 -3.504 3.792 2.141 1.00 0.00 C ATOM 539 O TRP A 34 -3.640 4.555 1.180 1.00 0.00 O ATOM 540 CB TRP A 34 -5.354 2.585 3.523 1.00 0.00 C ATOM 541 CG TRP A 34 -6.081 2.548 4.839 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.878 3.496 5.388 1.00 0.00 C ATOM 543 CD2 TRP A 34 -6.081 1.460 5.794 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.312 3.086 6.636 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.847 1.824 6.936 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.486 0.194 5.785 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.995 0.961 8.032 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.653 -0.695 6.858 1.00 0.00 C ATOM 549 CH2 TRP A 34 -6.404 -0.313 7.982 1.00 0.00 C ATOM 0 H TRP A 34 -6.151 4.813 2.613 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.848 3.850 4.229 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.084 2.546 2.715 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.735 1.692 3.436 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.137 4.434 4.920 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.900 3.645 7.254 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.887 -0.105 4.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.555 1.271 8.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -5.203 -1.676 6.819 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.527 -0.998 8.808 1.00 0.00 H new ATOM 560 N LYS A 35 -2.479 2.946 2.206 1.00 0.00 N ATOM 561 CA LYS A 35 -1.396 2.945 1.226 1.00 0.00 C ATOM 562 C LYS A 35 -0.842 1.554 1.044 1.00 0.00 C ATOM 563 O LYS A 35 -1.011 0.688 1.901 1.00 0.00 O ATOM 564 CB LYS A 35 -0.294 3.948 1.595 1.00 0.00 C ATOM 565 CG LYS A 35 0.185 3.934 3.052 1.00 0.00 C ATOM 566 CD LYS A 35 1.652 3.524 3.302 1.00 0.00 C ATOM 567 CE LYS A 35 1.701 2.317 4.237 1.00 0.00 C ATOM 568 NZ LYS A 35 1.270 1.094 3.538 1.00 0.00 N ATOM 0 H LYS A 35 -2.376 2.243 2.938 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.811 3.269 0.271 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.566 3.762 0.952 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.654 4.951 1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.036 4.931 3.467 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.457 3.255 3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.138 3.283 2.356 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.202 4.357 3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.715 2.186 4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.058 2.494 5.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.516 0.262 4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.241 1.122 3.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.749 1.034 2.617 1.00 0.00 H new ATOM 582 N CYS A 36 -0.161 1.313 -0.060 1.00 0.00 N ATOM 583 CA CYS A 36 0.201 -0.045 -0.418 1.00 0.00 C ATOM 584 C CYS A 36 1.572 -0.427 0.163 1.00 0.00 C ATOM 585 O CYS A 36 2.127 0.272 1.012 1.00 0.00 O ATOM 586 CB CYS A 36 0.064 -0.246 -1.932 1.00 0.00 C ATOM 587 SG CYS A 36 -0.254 -1.971 -2.329 1.00 0.00 S ATOM 0 H CYS A 36 0.149 2.029 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.496 -0.747 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.748 0.374 -2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.976 0.083 -2.430 1.00 0.00 H new ATOM 0 HG CYS A 36 0.213 -2.237 -3.513 1.00 0.00 H new ATOM 592 N CYS A 37 2.038 -1.609 -0.223 1.00 0.00 N ATOM 593 CA CYS A 37 3.365 -2.196 -0.217 1.00 0.00 C ATOM 594 C CYS A 37 3.202 -3.572 -0.856 1.00 0.00 C ATOM 595 O CYS A 37 2.273 -4.284 -0.460 1.00 0.00 O ATOM 596 CB CYS A 37 3.886 -2.403 1.193 1.00 0.00 C ATOM 597 SG CYS A 37 5.485 -3.239 1.247 1.00 0.00 S ATOM 0 H CYS A 37 1.378 -2.283 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 37 4.064 -1.543 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.973 -1.435 1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.160 -2.986 1.760 1.00 0.00 H new ATOM 0 HG CYS A 37 5.497 -4.209 0.381 1.00 0.00 H new ATOM 602 N LYS A 38 4.076 -3.952 -1.793 1.00 0.00 N ATOM 603 CA LYS A 38 4.280 -5.349 -2.199 1.00 0.00 C ATOM 604 C LYS A 38 4.468 -6.185 -0.935 1.00 0.00 C ATOM 605 O LYS A 38 5.341 -5.843 -0.144 1.00 0.00 O ATOM 606 CB LYS A 38 5.559 -5.462 -3.038 1.00 0.00 C ATOM 607 CG LYS A 38 5.411 -4.794 -4.403 1.00 0.00 C ATOM 608 CD LYS A 38 6.671 -5.009 -5.248 1.00 0.00 C ATOM 609 CE LYS A 38 6.687 -4.053 -6.448 1.00 0.00 C ATOM 610 NZ LYS A 38 7.921 -4.192 -7.248 1.00 0.00 N ATOM 0 H LYS A 38 4.669 -3.293 -2.297 1.00 0.00 H new ATOM 0 HA LYS A 38 3.425 -5.694 -2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.388 -5.004 -2.498 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.811 -6.514 -3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.544 -5.203 -4.922 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.231 -3.727 -4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.558 -4.847 -4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.709 -6.041 -5.598 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.821 -4.249 -7.080 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.597 -3.026 -6.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.892 -3.529 -8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.747 -3.980 -6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.994 -5.165 -7.607 1.00 0.00 H new