USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 175:sc= 1.04 (180deg=0.952) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.191 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS :FLIP no HD1:sc= -0.321 F(o=-1.1,f=-0.32) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0365 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -154:sc= 0.993 (180deg=0.0481!) USER MOD Single : A 15 HIS : no HE2:sc= -4.42! C(o=-4.4!,f=-8.8!) USER MOD Single : A 16 CYS SG : rot -72:sc= -11.8! USER MOD Single : A 18 SER OG : rot 180:sc= -0.0867 USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= -0.0401 (180deg=-0.232) USER MOD Single : A 27 GLN : amide:sc= -3.8! C(o=-3.8!,f=-6.5!) USER MOD Single : A 34 LYS NZ :NH3+ -155:sc= -1.16 (180deg=-2.15!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -163:sc= 1.27 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 20.809 4.912 1.315 1.00 0.00 N ATOM 2 CA ASP A 1 19.720 5.525 2.115 1.00 0.00 C ATOM 3 C ASP A 1 19.905 5.226 3.608 1.00 0.00 C ATOM 4 O ASP A 1 19.043 5.560 4.419 1.00 0.00 O ATOM 5 CB ASP A 1 18.362 4.980 1.647 1.00 0.00 C ATOM 6 CG ASP A 1 17.207 5.925 1.927 1.00 0.00 C ATOM 7 OD1 ASP A 1 16.692 5.943 3.063 1.00 0.00 O ATOM 8 OD2 ASP A 1 16.789 6.642 0.997 1.00 0.00 O ATOM 0 H1 ASP A 1 20.619 5.055 0.303 1.00 0.00 H new ATOM 0 H2 ASP A 1 21.715 5.358 1.563 1.00 0.00 H new ATOM 0 H3 ASP A 1 20.858 3.893 1.518 1.00 0.00 H new ATOM 0 HA ASP A 1 19.753 6.605 1.970 1.00 0.00 H new ATOM 0 HB2 ASP A 1 18.408 4.780 0.576 1.00 0.00 H new ATOM 0 HB3 ASP A 1 18.171 4.027 2.141 1.00 0.00 H new ATOM 15 N THR A 2 21.036 4.594 3.968 1.00 0.00 N ATOM 16 CA THR A 2 21.269 4.120 5.343 1.00 0.00 C ATOM 17 C THR A 2 20.367 2.911 5.625 1.00 0.00 C ATOM 18 O THR A 2 20.236 2.431 6.752 1.00 0.00 O ATOM 19 CB THR A 2 20.995 5.240 6.374 1.00 0.00 C ATOM 20 OG1 THR A 2 21.607 6.463 5.935 1.00 0.00 O ATOM 21 CG2 THR A 2 21.540 4.882 7.750 1.00 0.00 C ATOM 0 H THR A 2 21.803 4.400 3.325 1.00 0.00 H new ATOM 0 HA THR A 2 22.315 3.828 5.437 1.00 0.00 H new ATOM 0 HB THR A 2 19.914 5.361 6.451 1.00 0.00 H new ATOM 0 HG1 THR A 2 21.430 7.171 6.589 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.329 5.693 8.447 1.00 0.00 H new ATOM 0 HG22 THR A 2 21.065 3.967 8.103 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.617 4.730 7.686 1.00 0.00 H new ATOM 29 N THR A 3 19.776 2.422 4.554 1.00 0.00 N ATOM 30 CA THR A 3 18.736 1.420 4.595 1.00 0.00 C ATOM 31 C THR A 3 18.470 0.997 3.169 1.00 0.00 C ATOM 32 O THR A 3 19.181 1.464 2.278 1.00 0.00 O ATOM 33 CB THR A 3 17.452 1.944 5.275 1.00 0.00 C ATOM 34 OG1 THR A 3 16.432 0.935 5.309 1.00 0.00 O ATOM 35 CG2 THR A 3 16.929 3.190 4.584 1.00 0.00 C ATOM 0 H THR A 3 20.013 2.720 3.608 1.00 0.00 H new ATOM 0 HA THR A 3 19.061 0.570 5.195 1.00 0.00 H new ATOM 0 HB THR A 3 17.715 2.204 6.300 1.00 0.00 H new ATOM 0 HG1 THR A 3 15.632 1.294 5.746 1.00 0.00 H new ATOM 0 HG21 THR A 3 16.025 3.533 5.087 1.00 0.00 H new ATOM 0 HG22 THR A 3 17.686 3.973 4.624 1.00 0.00 H new ATOM 0 HG23 THR A 3 16.700 2.960 3.543 1.00 0.00 H new ATOM 43 N SER A 4 17.513 0.103 2.946 1.00 0.00 N ATOM 44 CA SER A 4 17.168 -0.294 1.592 1.00 0.00 C ATOM 45 C SER A 4 16.839 0.957 0.773 1.00 0.00 C ATOM 46 O SER A 4 15.751 1.526 0.863 1.00 0.00 O ATOM 47 CB SER A 4 15.979 -1.250 1.620 1.00 0.00 C ATOM 48 OG SER A 4 16.261 -2.393 2.411 1.00 0.00 O ATOM 0 H SER A 4 16.970 -0.354 3.678 1.00 0.00 H new ATOM 0 HA SER A 4 18.010 -0.810 1.130 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.104 -0.736 2.018 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.733 -1.559 0.604 1.00 0.00 H new ATOM 0 HG SER A 4 15.483 -2.989 2.414 1.00 0.00 H new ATOM 54 N ASP A 5 17.841 1.393 0.027 1.00 0.00 N ATOM 55 CA ASP A 5 17.805 2.651 -0.708 1.00 0.00 C ATOM 56 C ASP A 5 16.770 2.650 -1.814 1.00 0.00 C ATOM 57 O ASP A 5 17.016 2.144 -2.913 1.00 0.00 O ATOM 58 CB ASP A 5 19.192 2.948 -1.288 1.00 0.00 C ATOM 59 CG ASP A 5 19.296 4.328 -1.912 1.00 0.00 C ATOM 60 OD1 ASP A 5 19.726 5.268 -1.209 1.00 0.00 O ATOM 61 OD2 ASP A 5 18.966 4.479 -3.107 1.00 0.00 O ATOM 0 H ASP A 5 18.714 0.878 -0.088 1.00 0.00 H new ATOM 0 HA ASP A 5 17.518 3.432 -0.004 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.937 2.857 -0.497 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.433 2.197 -2.040 1.00 0.00 H new ATOM 66 N PHE A 6 15.618 3.234 -1.509 1.00 0.00 N ATOM 67 CA PHE A 6 14.551 3.411 -2.473 1.00 0.00 C ATOM 68 C PHE A 6 13.382 4.145 -1.834 1.00 0.00 C ATOM 69 O PHE A 6 13.415 4.455 -0.640 1.00 0.00 O ATOM 70 CB PHE A 6 14.123 2.057 -3.040 1.00 0.00 C ATOM 71 CG PHE A 6 13.835 0.983 -2.018 1.00 0.00 C ATOM 72 CD1 PHE A 6 14.323 -0.299 -2.212 1.00 0.00 C ATOM 73 CD2 PHE A 6 13.087 1.242 -0.878 1.00 0.00 C ATOM 74 CE1 PHE A 6 14.072 -1.299 -1.296 1.00 0.00 C ATOM 75 CE2 PHE A 6 12.833 0.244 0.043 1.00 0.00 C ATOM 76 CZ PHE A 6 13.326 -1.028 -0.167 1.00 0.00 C ATOM 0 H PHE A 6 15.401 3.598 -0.581 1.00 0.00 H new ATOM 0 HA PHE A 6 14.913 4.020 -3.302 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.230 2.204 -3.648 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.907 1.698 -3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.908 -0.518 -3.093 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.699 2.236 -0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.459 -2.294 -1.462 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.250 0.459 0.926 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.128 -1.810 0.551 1.00 0.00 H new ATOM 86 N HIS A 7 12.357 4.431 -2.625 1.00 0.00 N ATOM 87 CA HIS A 7 11.201 5.164 -2.126 1.00 0.00 C ATOM 88 C HIS A 7 10.148 4.205 -1.618 1.00 0.00 C ATOM 89 O HIS A 7 9.464 3.545 -2.395 1.00 0.00 O ATOM 90 CB HIS A 7 10.613 6.075 -3.202 1.00 0.00 C ATOM 91 CG HIS A 7 11.566 7.138 -3.641 1.00 0.00 C ATOM 92 ND1 HIS A 7 12.213 8.080 -2.922 1.00 0.00 N flip ATOM 93 CD2 HIS A 7 11.960 7.317 -4.947 1.00 0.00 C flip ATOM 94 CE1 HIS A 7 12.983 8.803 -3.794 1.00 0.00 C flip ATOM 95 NE2 HIS A 7 12.812 8.322 -5.011 1.00 0.00 N flip ATOM 0 H HIS A 7 12.302 4.169 -3.609 1.00 0.00 H new ATOM 0 HA HIS A 7 11.535 5.792 -1.300 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.324 5.473 -4.064 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.705 6.542 -2.821 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.625 6.727 -5.787 1.00 0.00 H new ATOM 0 HE1 HIS A 7 13.624 9.631 -3.529 1.00 0.00 H new ATOM 0 HE2 HIS A 7 13.262 8.669 -5.858 1.00 0.00 H new ATOM 104 N THR A 8 10.019 4.148 -0.308 1.00 0.00 N ATOM 105 CA THR A 8 9.112 3.221 0.335 1.00 0.00 C ATOM 106 C THR A 8 7.648 3.594 0.099 1.00 0.00 C ATOM 107 O THR A 8 7.339 4.516 -0.662 1.00 0.00 O ATOM 108 CB THR A 8 9.400 3.138 1.845 1.00 0.00 C ATOM 109 OG1 THR A 8 9.650 4.451 2.367 1.00 0.00 O ATOM 110 CG2 THR A 8 10.595 2.240 2.123 1.00 0.00 C ATOM 0 H THR A 8 10.539 4.741 0.339 1.00 0.00 H new ATOM 0 HA THR A 8 9.281 2.243 -0.115 1.00 0.00 H new ATOM 0 HB THR A 8 8.526 2.710 2.336 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.831 4.392 3.328 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.777 2.199 3.197 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.390 1.236 1.751 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.476 2.641 1.621 1.00 0.00 H new ATOM 118 N CYS A 9 6.749 2.890 0.760 1.00 0.00 N ATOM 119 CA CYS A 9 5.328 3.099 0.559 1.00 0.00 C ATOM 120 C CYS A 9 4.807 4.118 1.552 1.00 0.00 C ATOM 121 O CYS A 9 4.381 5.219 1.169 1.00 0.00 O ATOM 122 CB CYS A 9 4.578 1.781 0.743 1.00 0.00 C ATOM 123 SG CYS A 9 4.975 0.523 -0.509 1.00 0.00 S ATOM 0 H CYS A 9 6.978 2.167 1.442 1.00 0.00 H new ATOM 0 HA CYS A 9 5.167 3.469 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.805 1.380 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.506 1.978 0.718 1.00 0.00 H new ATOM 128 N GLN A 10 4.862 3.761 2.824 1.00 0.00 N ATOM 129 CA GLN A 10 4.444 4.663 3.873 1.00 0.00 C ATOM 130 C GLN A 10 5.536 5.695 4.095 1.00 0.00 C ATOM 131 O GLN A 10 6.576 5.407 4.692 1.00 0.00 O ATOM 132 CB GLN A 10 4.139 3.883 5.153 1.00 0.00 C ATOM 133 CG GLN A 10 5.194 2.849 5.496 1.00 0.00 C ATOM 134 CD GLN A 10 4.775 1.942 6.627 1.00 0.00 C ATOM 135 OE1 GLN A 10 4.992 2.245 7.801 1.00 0.00 O ATOM 136 NE2 GLN A 10 4.192 0.811 6.279 1.00 0.00 N ATOM 0 H GLN A 10 5.192 2.853 3.151 1.00 0.00 H new ATOM 0 HA GLN A 10 3.528 5.178 3.582 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.045 4.584 5.983 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.175 3.385 5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.407 2.247 4.613 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.120 3.357 5.767 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.032 0.602 5.294 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.901 0.146 6.995 1.00 0.00 H new ATOM 145 N ASP A 11 5.261 6.896 3.620 1.00 0.00 N ATOM 146 CA ASP A 11 6.223 7.994 3.590 1.00 0.00 C ATOM 147 C ASP A 11 5.706 9.053 2.641 1.00 0.00 C ATOM 148 O ASP A 11 5.705 10.247 2.943 1.00 0.00 O ATOM 149 CB ASP A 11 7.607 7.528 3.099 1.00 0.00 C ATOM 150 CG ASP A 11 8.656 8.616 3.195 1.00 0.00 C ATOM 151 OD1 ASP A 11 8.944 9.271 2.174 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.206 8.816 4.298 1.00 0.00 O ATOM 0 H ASP A 11 4.349 7.145 3.237 1.00 0.00 H new ATOM 0 HA ASP A 11 6.335 8.382 4.602 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.926 6.668 3.687 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.528 7.195 2.064 1.00 0.00 H new ATOM 157 N LYS A 12 5.238 8.587 1.492 1.00 0.00 N ATOM 158 CA LYS A 12 4.826 9.476 0.417 1.00 0.00 C ATOM 159 C LYS A 12 3.348 9.314 0.101 1.00 0.00 C ATOM 160 O LYS A 12 2.677 10.265 -0.294 1.00 0.00 O ATOM 161 CB LYS A 12 5.649 9.166 -0.833 1.00 0.00 C ATOM 162 CG LYS A 12 7.112 8.918 -0.524 1.00 0.00 C ATOM 163 CD LYS A 12 7.980 8.989 -1.755 1.00 0.00 C ATOM 164 CE LYS A 12 9.443 8.982 -1.359 1.00 0.00 C ATOM 165 NZ LYS A 12 9.732 9.965 -0.279 1.00 0.00 N ATOM 0 H LYS A 12 5.134 7.595 1.281 1.00 0.00 H new ATOM 0 HA LYS A 12 4.994 10.504 0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.233 8.289 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.566 9.997 -1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.457 9.653 0.203 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.222 7.937 -0.062 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.768 8.143 -2.409 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.752 9.893 -2.319 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.724 7.983 -1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.056 9.210 -2.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.729 10.256 -0.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.121 10.798 -0.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.548 9.528 0.647 1.00 0.00 H new ATOM 179 N GLY A 13 2.848 8.103 0.271 1.00 0.00 N ATOM 180 CA GLY A 13 1.472 7.819 -0.069 1.00 0.00 C ATOM 181 C GLY A 13 0.695 7.266 1.093 1.00 0.00 C ATOM 182 O GLY A 13 -0.144 7.944 1.683 1.00 0.00 O ATOM 0 H GLY A 13 3.372 7.309 0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.992 8.732 -0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.444 7.106 -0.893 1.00 0.00 H new ATOM 186 N GLY A 14 0.982 6.024 1.416 1.00 0.00 N ATOM 187 CA GLY A 14 0.275 5.352 2.476 1.00 0.00 C ATOM 188 C GLY A 14 0.892 4.017 2.819 1.00 0.00 C ATOM 189 O GLY A 14 1.985 3.697 2.362 1.00 0.00 O ATOM 0 H GLY A 14 1.700 5.462 0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.267 5.985 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.764 5.205 2.181 1.00 0.00 H new ATOM 193 N HIS A 15 0.163 3.215 3.573 1.00 0.00 N ATOM 194 CA HIS A 15 0.690 1.983 4.133 1.00 0.00 C ATOM 195 C HIS A 15 0.537 0.839 3.139 1.00 0.00 C ATOM 196 O HIS A 15 -0.249 0.915 2.197 1.00 0.00 O ATOM 197 CB HIS A 15 -0.068 1.638 5.427 1.00 0.00 C ATOM 198 CG HIS A 15 -1.453 1.118 5.201 1.00 0.00 C ATOM 199 ND1 HIS A 15 -1.926 -0.040 5.778 1.00 0.00 N ATOM 200 CD2 HIS A 15 -2.474 1.615 4.464 1.00 0.00 C ATOM 201 CE1 HIS A 15 -3.174 -0.231 5.407 1.00 0.00 C ATOM 202 NE2 HIS A 15 -3.528 0.759 4.610 1.00 0.00 N ATOM 0 H HIS A 15 -0.811 3.399 3.815 1.00 0.00 H new ATOM 0 HA HIS A 15 1.749 2.124 4.351 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.502 0.894 5.983 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.123 2.529 6.052 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -1.393 -0.653 6.395 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.458 2.518 3.872 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.802 -1.058 5.704 1.00 0.00 H new ATOM 211 N CYS A 16 1.294 -0.213 3.366 1.00 0.00 N ATOM 212 CA CYS A 16 1.275 -1.377 2.504 1.00 0.00 C ATOM 213 C CYS A 16 0.064 -2.240 2.809 1.00 0.00 C ATOM 214 O CYS A 16 -0.223 -2.526 3.973 1.00 0.00 O ATOM 215 CB CYS A 16 2.555 -2.179 2.704 1.00 0.00 C ATOM 216 SG CYS A 16 4.069 -1.221 2.369 1.00 0.00 S ATOM 0 H CYS A 16 1.940 -0.286 4.152 1.00 0.00 H new ATOM 0 HA CYS A 16 1.213 -1.051 1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.587 -2.549 3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.534 -3.052 2.051 1.00 0.00 H new ATOM 0 HG CYS A 16 4.183 -1.023 1.089 1.00 0.00 H new ATOM 221 N VAL A 17 -0.652 -2.636 1.771 1.00 0.00 N ATOM 222 CA VAL A 17 -1.832 -3.462 1.942 1.00 0.00 C ATOM 223 C VAL A 17 -1.683 -4.788 1.223 1.00 0.00 C ATOM 224 O VAL A 17 -1.156 -4.865 0.108 1.00 0.00 O ATOM 225 CB VAL A 17 -3.117 -2.749 1.463 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.358 -1.483 2.266 1.00 0.00 C ATOM 227 CG2 VAL A 17 -3.063 -2.437 -0.027 1.00 0.00 C ATOM 0 H VAL A 17 -0.436 -2.399 0.803 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.927 -3.647 3.012 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.952 -3.430 1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.267 -0.996 1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.468 -1.736 3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.512 -0.807 2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.983 -1.936 -0.327 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.212 -1.787 -0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.955 -3.364 -0.589 1.00 0.00 H new ATOM 237 N SER A 18 -2.125 -5.830 1.897 1.00 0.00 N ATOM 238 CA SER A 18 -2.102 -7.168 1.358 1.00 0.00 C ATOM 239 C SER A 18 -3.134 -7.285 0.245 1.00 0.00 C ATOM 240 O SER A 18 -4.098 -6.519 0.218 1.00 0.00 O ATOM 241 CB SER A 18 -2.365 -8.180 2.474 1.00 0.00 C ATOM 242 OG SER A 18 -3.670 -8.053 3.011 1.00 0.00 O ATOM 0 H SER A 18 -2.512 -5.769 2.839 1.00 0.00 H new ATOM 0 HA SER A 18 -1.120 -7.382 0.936 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.229 -9.190 2.087 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.631 -8.042 3.268 1.00 0.00 H new ATOM 0 HG SER A 18 -3.798 -8.718 3.719 1.00 0.00 H new ATOM 248 N PRO A 19 -2.906 -8.196 -0.722 1.00 0.00 N ATOM 249 CA PRO A 19 -3.765 -8.369 -1.915 1.00 0.00 C ATOM 250 C PRO A 19 -5.250 -8.691 -1.632 1.00 0.00 C ATOM 251 O PRO A 19 -5.925 -9.275 -2.479 1.00 0.00 O ATOM 252 CB PRO A 19 -3.125 -9.553 -2.648 1.00 0.00 C ATOM 253 CG PRO A 19 -2.273 -10.226 -1.630 1.00 0.00 C ATOM 254 CD PRO A 19 -1.766 -9.129 -0.749 1.00 0.00 C ATOM 0 HA PRO A 19 -3.805 -7.431 -2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.884 -10.232 -3.038 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.532 -9.216 -3.498 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.846 -10.956 -1.058 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.450 -10.764 -2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.513 -9.492 0.247 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.868 -8.663 -1.156 1.00 0.00 H new ATOM 262 N LYS A 20 -5.754 -8.312 -0.463 1.00 0.00 N ATOM 263 CA LYS A 20 -7.160 -8.503 -0.129 1.00 0.00 C ATOM 264 C LYS A 20 -7.615 -7.419 0.857 1.00 0.00 C ATOM 265 O LYS A 20 -8.309 -7.692 1.839 1.00 0.00 O ATOM 266 CB LYS A 20 -7.389 -9.900 0.465 1.00 0.00 C ATOM 267 CG LYS A 20 -8.857 -10.292 0.545 1.00 0.00 C ATOM 268 CD LYS A 20 -9.047 -11.624 1.247 1.00 0.00 C ATOM 269 CE LYS A 20 -10.514 -12.021 1.288 1.00 0.00 C ATOM 270 NZ LYS A 20 -11.344 -11.025 2.021 1.00 0.00 N ATOM 0 H LYS A 20 -5.205 -7.868 0.273 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.751 -8.420 -1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.857 -10.635 -0.139 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.956 -9.937 1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.411 -9.519 1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.274 -10.348 -0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.474 -12.394 0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.656 -11.562 2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.889 -12.126 0.270 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.612 -12.996 1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.281 -11.431 2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.879 -10.779 2.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.452 -10.169 1.441 1.00 0.00 H new ATOM 284 N ILE A 21 -7.199 -6.188 0.599 1.00 0.00 N ATOM 285 CA ILE A 21 -7.544 -5.057 1.462 1.00 0.00 C ATOM 286 C ILE A 21 -8.287 -3.981 0.668 1.00 0.00 C ATOM 287 O ILE A 21 -8.111 -3.863 -0.549 1.00 0.00 O ATOM 288 CB ILE A 21 -6.269 -4.438 2.087 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.486 -5.491 2.875 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.607 -3.255 2.990 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.215 -6.027 4.089 1.00 0.00 C ATOM 0 H ILE A 21 -6.619 -5.942 -0.203 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.190 -5.429 2.257 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.648 -4.074 1.268 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.248 -6.322 2.212 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.538 -5.058 3.196 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.689 -2.845 3.412 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.114 -2.486 2.407 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.260 -3.588 3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.592 -6.767 4.590 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.429 -5.208 4.776 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.150 -6.492 3.776 1.00 0.00 H new ATOM 303 N ARG A 22 -9.132 -3.221 1.357 1.00 0.00 N ATOM 304 CA ARG A 22 -9.809 -2.076 0.766 1.00 0.00 C ATOM 305 C ARG A 22 -8.816 -0.955 0.494 1.00 0.00 C ATOM 306 O ARG A 22 -8.338 -0.306 1.423 1.00 0.00 O ATOM 307 CB ARG A 22 -10.895 -1.557 1.711 1.00 0.00 C ATOM 308 CG ARG A 22 -11.545 -0.265 1.242 1.00 0.00 C ATOM 309 CD ARG A 22 -12.377 0.377 2.343 1.00 0.00 C ATOM 310 NE ARG A 22 -11.557 0.864 3.452 1.00 0.00 N ATOM 311 CZ ARG A 22 -11.614 0.389 4.695 1.00 0.00 C ATOM 312 NH1 ARG A 22 -12.404 -0.639 4.991 1.00 0.00 N ATOM 313 NH2 ARG A 22 -10.878 0.952 5.644 1.00 0.00 N ATOM 0 H ARG A 22 -9.365 -3.382 2.337 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.262 -2.397 -0.172 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.664 -2.321 1.821 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.460 -1.398 2.698 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.774 0.432 0.914 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.178 -0.469 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.948 1.206 1.926 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.098 -0.349 2.720 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.897 1.618 3.261 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.973 -1.071 4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.441 -0.996 5.946 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.274 1.743 5.419 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.916 0.594 6.598 1.00 0.00 H new ATOM 327 N CYS A 23 -8.493 -0.729 -0.766 1.00 0.00 N ATOM 328 CA CYS A 23 -7.616 0.368 -1.116 1.00 0.00 C ATOM 329 C CYS A 23 -8.429 1.555 -1.609 1.00 0.00 C ATOM 330 O CYS A 23 -9.338 1.401 -2.430 1.00 0.00 O ATOM 331 CB CYS A 23 -6.619 -0.051 -2.194 1.00 0.00 C ATOM 332 SG CYS A 23 -5.111 0.974 -2.217 1.00 0.00 S ATOM 0 H CYS A 23 -8.822 -1.285 -1.555 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.063 0.654 -0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.340 -1.093 -2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.103 0.005 -3.169 1.00 0.00 H new ATOM 337 N LEU A 24 -8.114 2.734 -1.092 1.00 0.00 N ATOM 338 CA LEU A 24 -8.768 3.951 -1.539 1.00 0.00 C ATOM 339 C LEU A 24 -8.052 4.514 -2.749 1.00 0.00 C ATOM 340 O LEU A 24 -8.649 4.672 -3.812 1.00 0.00 O ATOM 341 CB LEU A 24 -8.826 4.989 -0.418 1.00 0.00 C ATOM 342 CG LEU A 24 -10.176 5.091 0.295 1.00 0.00 C ATOM 343 CD1 LEU A 24 -10.549 3.772 0.955 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.142 6.211 1.319 1.00 0.00 C ATOM 0 H LEU A 24 -7.412 2.872 -0.365 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.792 3.705 -1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.059 4.750 0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.576 5.965 -0.833 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.940 5.318 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.513 3.874 1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.614 2.991 0.197 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.788 3.504 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.108 6.275 1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.364 6.008 2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.930 7.156 0.818 1.00 0.00 H new ATOM 356 N GLU A 25 -6.772 4.798 -2.599 1.00 0.00 N ATOM 357 CA GLU A 25 -5.980 5.272 -3.715 1.00 0.00 C ATOM 358 C GLU A 25 -4.673 4.505 -3.782 1.00 0.00 C ATOM 359 O GLU A 25 -3.912 4.472 -2.818 1.00 0.00 O ATOM 360 CB GLU A 25 -5.717 6.771 -3.590 1.00 0.00 C ATOM 361 CG GLU A 25 -4.962 7.350 -4.774 1.00 0.00 C ATOM 362 CD GLU A 25 -4.675 8.825 -4.618 1.00 0.00 C ATOM 363 OE1 GLU A 25 -3.595 9.173 -4.108 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.529 9.646 -5.016 1.00 0.00 O ATOM 0 H GLU A 25 -6.262 4.709 -1.720 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.536 5.102 -4.637 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.669 7.292 -3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.149 6.958 -2.679 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.022 6.812 -4.898 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.543 7.191 -5.683 1.00 0.00 H new ATOM 371 N GLU A 26 -4.424 3.869 -4.911 1.00 0.00 N ATOM 372 CA GLU A 26 -3.201 3.112 -5.089 1.00 0.00 C ATOM 373 C GLU A 26 -2.005 4.044 -5.213 1.00 0.00 C ATOM 374 O GLU A 26 -2.077 5.101 -5.845 1.00 0.00 O ATOM 375 CB GLU A 26 -3.293 2.200 -6.308 1.00 0.00 C ATOM 376 CG GLU A 26 -4.340 1.109 -6.171 1.00 0.00 C ATOM 377 CD GLU A 26 -4.387 0.202 -7.380 1.00 0.00 C ATOM 378 OE1 GLU A 26 -4.795 0.665 -8.465 1.00 0.00 O ATOM 379 OE2 GLU A 26 -4.022 -0.985 -7.253 1.00 0.00 O ATOM 0 H GLU A 26 -5.050 3.862 -5.716 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.064 2.487 -4.207 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.521 2.803 -7.187 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.320 1.739 -6.481 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.128 0.515 -5.282 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.319 1.565 -6.024 1.00 0.00 H new ATOM 386 N GLN A 27 -0.917 3.644 -4.592 1.00 0.00 N ATOM 387 CA GLN A 27 0.297 4.432 -4.543 1.00 0.00 C ATOM 388 C GLN A 27 1.494 3.556 -4.902 1.00 0.00 C ATOM 389 O GLN A 27 1.467 2.327 -4.712 1.00 0.00 O ATOM 390 CB GLN A 27 0.429 5.045 -3.135 1.00 0.00 C ATOM 391 CG GLN A 27 1.836 5.088 -2.562 1.00 0.00 C ATOM 392 CD GLN A 27 2.651 6.259 -3.063 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.435 6.765 -4.161 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.599 6.693 -2.256 1.00 0.00 N ATOM 0 H GLN A 27 -0.849 2.753 -4.101 1.00 0.00 H new ATOM 0 HA GLN A 27 0.261 5.244 -5.269 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.037 6.062 -3.164 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.204 4.479 -2.452 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.777 5.135 -1.475 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.352 4.161 -2.814 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.745 6.243 -1.352 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.187 7.478 -2.536 1.00 0.00 H new ATOM 403 N LEU A 28 2.525 4.191 -5.443 1.00 0.00 N ATOM 404 CA LEU A 28 3.724 3.503 -5.868 1.00 0.00 C ATOM 405 C LEU A 28 4.817 3.645 -4.814 1.00 0.00 C ATOM 406 O LEU A 28 5.127 4.747 -4.362 1.00 0.00 O ATOM 407 CB LEU A 28 4.209 4.048 -7.219 1.00 0.00 C ATOM 408 CG LEU A 28 4.929 5.408 -7.199 1.00 0.00 C ATOM 409 CD1 LEU A 28 5.618 5.651 -8.531 1.00 0.00 C ATOM 410 CD2 LEU A 28 3.965 6.550 -6.899 1.00 0.00 C ATOM 0 H LEU A 28 2.548 5.199 -5.597 1.00 0.00 H new ATOM 0 HA LEU A 28 3.491 2.445 -5.988 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.883 3.313 -7.660 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.348 4.129 -7.882 1.00 0.00 H new ATOM 0 HG LEU A 28 5.672 5.379 -6.402 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.125 6.616 -8.508 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.348 4.862 -8.712 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.876 5.650 -9.330 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.510 7.494 -6.893 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.190 6.583 -7.665 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.505 6.391 -5.924 1.00 0.00 H new ATOM 422 N GLY A 29 5.360 2.523 -4.387 1.00 0.00 N ATOM 423 CA GLY A 29 6.438 2.537 -3.425 1.00 0.00 C ATOM 424 C GLY A 29 7.012 1.154 -3.229 1.00 0.00 C ATOM 425 O GLY A 29 6.695 0.236 -3.987 1.00 0.00 O ATOM 0 H GLY A 29 5.072 1.593 -4.691 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.222 3.215 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.074 2.921 -2.472 1.00 0.00 H new ATOM 429 N LEU A 30 7.842 0.994 -2.215 1.00 0.00 N ATOM 430 CA LEU A 30 8.495 -0.282 -1.959 1.00 0.00 C ATOM 431 C LEU A 30 7.914 -0.983 -0.737 1.00 0.00 C ATOM 432 O LEU A 30 8.239 -0.649 0.405 1.00 0.00 O ATOM 433 CB LEU A 30 10.004 -0.088 -1.780 1.00 0.00 C ATOM 434 CG LEU A 30 10.834 -0.060 -3.068 1.00 0.00 C ATOM 435 CD1 LEU A 30 10.669 -1.353 -3.851 1.00 0.00 C ATOM 436 CD2 LEU A 30 10.460 1.137 -3.921 1.00 0.00 C ATOM 0 H LEU A 30 8.082 1.732 -1.553 1.00 0.00 H new ATOM 0 HA LEU A 30 8.314 -0.916 -2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.169 0.847 -1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.381 -0.890 -1.145 1.00 0.00 H new ATOM 0 HG LEU A 30 11.884 0.033 -2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.268 -1.307 -4.760 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.000 -2.193 -3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.620 -1.487 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.061 1.138 -4.830 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.404 1.080 -4.184 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.646 2.054 -3.362 1.00 0.00 H new ATOM 448 N CYS A 31 7.038 -1.944 -0.988 1.00 0.00 N ATOM 449 CA CYS A 31 6.545 -2.822 0.061 1.00 0.00 C ATOM 450 C CYS A 31 7.212 -4.175 -0.083 1.00 0.00 C ATOM 451 O CYS A 31 7.087 -4.816 -1.129 1.00 0.00 O ATOM 452 CB CYS A 31 5.034 -3.000 -0.035 1.00 0.00 C ATOM 453 SG CYS A 31 4.100 -1.437 0.049 1.00 0.00 S ATOM 0 H CYS A 31 6.653 -2.136 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 31 6.778 -2.376 1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.796 -3.504 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.703 -3.654 0.772 1.00 0.00 H new ATOM 458 N PRO A 32 7.929 -4.648 0.937 1.00 0.00 N ATOM 459 CA PRO A 32 8.660 -5.891 0.826 1.00 0.00 C ATOM 460 C PRO A 32 7.847 -7.070 1.340 1.00 0.00 C ATOM 461 O PRO A 32 7.805 -7.317 2.542 1.00 0.00 O ATOM 462 CB PRO A 32 9.843 -5.616 1.749 1.00 0.00 C ATOM 463 CG PRO A 32 9.258 -4.793 2.859 1.00 0.00 C ATOM 464 CD PRO A 32 8.076 -4.047 2.273 1.00 0.00 C ATOM 0 HA PRO A 32 8.925 -6.157 -0.197 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.278 -6.542 2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.637 -5.079 1.230 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.943 -5.428 3.687 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.997 -4.097 3.255 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.177 -4.179 2.875 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.265 -2.975 2.214 1.00 0.00 H new ATOM 472 N LEU A 33 7.260 -7.820 0.410 1.00 0.00 N ATOM 473 CA LEU A 33 6.510 -9.033 0.728 1.00 0.00 C ATOM 474 C LEU A 33 6.170 -9.800 -0.548 1.00 0.00 C ATOM 475 O LEU A 33 7.027 -10.466 -1.126 1.00 0.00 O ATOM 476 CB LEU A 33 5.225 -8.722 1.517 1.00 0.00 C ATOM 477 CG LEU A 33 5.419 -8.493 3.020 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.107 -8.191 3.711 1.00 0.00 C ATOM 479 CD2 LEU A 33 6.087 -9.696 3.651 1.00 0.00 C ATOM 0 H LEU A 33 7.291 -7.604 -0.586 1.00 0.00 H new ATOM 0 HA LEU A 33 7.146 -9.653 1.360 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.761 -7.834 1.088 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.525 -9.546 1.379 1.00 0.00 H new ATOM 0 HG LEU A 33 6.064 -7.623 3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.284 -8.034 4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.667 -7.292 3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.423 -9.029 3.576 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.219 -9.521 4.719 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.464 -10.578 3.503 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.060 -9.857 3.187 1.00 0.00 H new ATOM 491 N LYS A 34 4.928 -9.687 -1.005 1.00 0.00 N ATOM 492 CA LYS A 34 4.499 -10.391 -2.204 1.00 0.00 C ATOM 493 C LYS A 34 4.056 -9.423 -3.291 1.00 0.00 C ATOM 494 O LYS A 34 4.866 -8.926 -4.072 1.00 0.00 O ATOM 495 CB LYS A 34 3.360 -11.365 -1.881 1.00 0.00 C ATOM 496 CG LYS A 34 3.758 -12.449 -0.891 1.00 0.00 C ATOM 497 CD LYS A 34 2.696 -13.535 -0.767 1.00 0.00 C ATOM 498 CE LYS A 34 2.838 -14.619 -1.834 1.00 0.00 C ATOM 499 NZ LYS A 34 2.574 -14.120 -3.211 1.00 0.00 N ATOM 0 H LYS A 34 4.205 -9.117 -0.565 1.00 0.00 H new ATOM 0 HA LYS A 34 5.356 -10.953 -2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.516 -10.805 -1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.019 -11.833 -2.804 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.700 -12.899 -1.206 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.931 -12.000 0.087 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.762 -13.991 0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.708 -13.082 -0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.845 -15.033 -1.791 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.149 -15.433 -1.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.268 -14.910 -3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.826 -13.398 -3.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.443 -13.703 -3.602 1.00 0.00 H new ATOM 513 N ARG A 35 2.763 -9.156 -3.320 1.00 0.00 N ATOM 514 CA ARG A 35 2.161 -8.288 -4.311 1.00 0.00 C ATOM 515 C ARG A 35 1.488 -7.120 -3.618 1.00 0.00 C ATOM 516 O ARG A 35 0.448 -6.621 -4.055 1.00 0.00 O ATOM 517 CB ARG A 35 1.170 -9.056 -5.168 1.00 0.00 C ATOM 518 CG ARG A 35 0.078 -9.728 -4.375 1.00 0.00 C ATOM 519 CD ARG A 35 -0.965 -10.318 -5.296 1.00 0.00 C ATOM 520 NE ARG A 35 -1.764 -9.280 -5.951 1.00 0.00 N ATOM 521 CZ ARG A 35 -2.916 -9.516 -6.575 1.00 0.00 C ATOM 522 NH1 ARG A 35 -3.406 -10.751 -6.632 1.00 0.00 N ATOM 523 NH2 ARG A 35 -3.577 -8.517 -7.144 1.00 0.00 N ATOM 0 H ARG A 35 2.097 -9.540 -2.650 1.00 0.00 H new ATOM 0 HA ARG A 35 2.940 -7.906 -4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.717 -8.372 -5.886 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.708 -9.811 -5.742 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.505 -10.513 -3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.388 -9.006 -3.704 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.476 -10.932 -6.053 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.621 -10.977 -4.727 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.418 -8.321 -5.928 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.899 -11.521 -6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.289 -10.928 -7.111 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.203 -7.569 -7.103 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.460 -8.697 -7.622 1.00 0.00 H new ATOM 537 N TRP A 36 2.090 -6.701 -2.521 1.00 0.00 N ATOM 538 CA TRP A 36 1.477 -5.736 -1.633 1.00 0.00 C ATOM 539 C TRP A 36 1.462 -4.354 -2.256 1.00 0.00 C ATOM 540 O TRP A 36 2.490 -3.833 -2.690 1.00 0.00 O ATOM 541 CB TRP A 36 2.224 -5.709 -0.302 1.00 0.00 C ATOM 542 CG TRP A 36 1.824 -6.820 0.617 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.815 -8.159 0.350 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.369 -6.680 1.960 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.376 -8.854 1.441 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.097 -7.970 2.448 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.166 -5.586 2.799 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.630 -8.189 3.741 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.703 -5.805 4.071 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.438 -7.095 4.534 1.00 0.00 C ATOM 0 H TRP A 36 3.012 -7.019 -2.223 1.00 0.00 H new ATOM 0 HA TRP A 36 0.444 -6.037 -1.459 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.296 -5.770 -0.492 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.042 -4.754 0.191 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.112 -8.604 -0.588 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.273 -9.867 1.496 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.370 -4.583 2.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.427 -9.186 4.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.540 -4.963 4.727 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.073 -7.230 5.541 1.00 0.00 H new ATOM 561 N THR A 37 0.276 -3.782 -2.304 1.00 0.00 N ATOM 562 CA THR A 37 0.061 -2.490 -2.913 1.00 0.00 C ATOM 563 C THR A 37 0.282 -1.385 -1.889 1.00 0.00 C ATOM 564 O THR A 37 -0.081 -1.536 -0.720 1.00 0.00 O ATOM 565 CB THR A 37 -1.375 -2.413 -3.481 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.498 -3.320 -4.584 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.749 -1.005 -3.928 1.00 0.00 C ATOM 0 H THR A 37 -0.569 -4.205 -1.919 1.00 0.00 H new ATOM 0 HA THR A 37 0.773 -2.357 -3.728 1.00 0.00 H new ATOM 0 HB THR A 37 -2.062 -2.690 -2.681 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.408 -3.275 -4.945 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.767 -1.006 -4.319 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.687 -0.325 -3.078 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.061 -0.676 -4.707 1.00 0.00 H new ATOM 575 N CYS A 38 0.893 -0.286 -2.305 1.00 0.00 N ATOM 576 CA CYS A 38 1.057 0.838 -1.417 1.00 0.00 C ATOM 577 C CYS A 38 -0.235 1.620 -1.425 1.00 0.00 C ATOM 578 O CYS A 38 -0.596 2.208 -2.432 1.00 0.00 O ATOM 579 CB CYS A 38 2.217 1.709 -1.880 1.00 0.00 C ATOM 580 SG CYS A 38 3.735 0.772 -2.231 1.00 0.00 S ATOM 0 H CYS A 38 1.277 -0.156 -3.241 1.00 0.00 H new ATOM 0 HA CYS A 38 1.284 0.499 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.918 2.250 -2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.429 2.455 -1.114 1.00 0.00 H new ATOM 585 N CYS A 39 -0.965 1.587 -0.335 1.00 0.00 N ATOM 586 CA CYS A 39 -2.269 2.205 -0.322 1.00 0.00 C ATOM 587 C CYS A 39 -2.203 3.583 0.277 1.00 0.00 C ATOM 588 O CYS A 39 -1.896 3.742 1.457 1.00 0.00 O ATOM 589 CB CYS A 39 -3.264 1.381 0.463 1.00 0.00 C ATOM 590 SG CYS A 39 -4.977 1.615 -0.090 1.00 0.00 S ATOM 0 H CYS A 39 -0.684 1.146 0.541 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.599 2.270 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.002 0.327 0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.190 1.642 1.519 1.00 0.00 H new ATOM 595 N LYS A 40 -2.502 4.565 -0.539 1.00 0.00 N ATOM 596 CA LYS A 40 -2.586 5.931 -0.082 1.00 0.00 C ATOM 597 C LYS A 40 -3.879 6.080 0.709 1.00 0.00 C ATOM 598 O LYS A 40 -4.947 6.354 0.146 1.00 0.00 O ATOM 599 CB LYS A 40 -2.517 6.896 -1.273 1.00 0.00 C ATOM 600 CG LYS A 40 -2.367 8.367 -0.901 1.00 0.00 C ATOM 601 CD LYS A 40 -3.701 9.023 -0.579 1.00 0.00 C ATOM 602 CE LYS A 40 -3.535 10.507 -0.308 1.00 0.00 C ATOM 603 NZ LYS A 40 -4.821 11.154 0.054 1.00 0.00 N ATOM 0 H LYS A 40 -2.693 4.441 -1.533 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.745 6.179 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.677 6.609 -1.906 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.421 6.778 -1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.705 8.455 -0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.892 8.901 -1.724 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.390 8.878 -1.411 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.146 8.540 0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.817 10.650 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.121 10.993 -1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.732 12.185 -0.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.573 10.806 -0.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.059 10.925 1.040 1.00 0.00 H new ATOM 617 N GLU A 41 -3.758 5.812 2.010 1.00 0.00 N ATOM 618 CA GLU A 41 -4.864 5.851 2.957 1.00 0.00 C ATOM 619 C GLU A 41 -5.909 4.772 2.667 1.00 0.00 C ATOM 620 O GLU A 41 -5.956 4.190 1.580 1.00 0.00 O ATOM 621 CB GLU A 41 -5.509 7.232 2.993 1.00 0.00 C ATOM 622 CG GLU A 41 -4.542 8.340 3.377 1.00 0.00 C ATOM 623 CD GLU A 41 -5.228 9.675 3.543 1.00 0.00 C ATOM 624 OE1 GLU A 41 -5.455 10.363 2.524 1.00 0.00 O ATOM 625 OE2 GLU A 41 -5.546 10.044 4.691 1.00 0.00 O ATOM 0 H GLU A 41 -2.869 5.557 2.440 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.446 5.641 3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -5.932 7.453 2.013 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.336 7.220 3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.041 8.074 4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.770 8.425 2.613 1.00 0.00 H new ATOM 632 N ILE A 42 -6.734 4.497 3.665 1.00 0.00 N ATOM 633 CA ILE A 42 -7.754 3.465 3.562 1.00 0.00 C ATOM 634 C ILE A 42 -9.044 3.923 4.219 1.00 0.00 C ATOM 635 O ILE A 42 -9.983 3.113 4.309 1.00 0.00 O ATOM 636 CB ILE A 42 -7.307 2.144 4.224 1.00 0.00 C ATOM 637 CG1 ILE A 42 -6.682 2.431 5.599 1.00 0.00 C ATOM 638 CG2 ILE A 42 -6.342 1.393 3.318 1.00 0.00 C ATOM 639 CD1 ILE A 42 -6.169 1.206 6.325 1.00 0.00 C ATOM 640 OXT ILE A 42 -9.108 5.089 4.662 1.00 0.00 O ATOM 0 H ILE A 42 -6.716 4.979 4.564 1.00 0.00 H new ATOM 0 HA ILE A 42 -7.915 3.288 2.499 1.00 0.00 H new ATOM 0 HB ILE A 42 -8.179 1.507 4.375 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.858 3.133 5.470 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.425 2.924 6.226 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -6.037 0.464 3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -6.833 1.166 2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -5.463 2.010 3.131 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.746 1.503 7.285 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -6.992 0.510 6.491 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.400 0.722 5.723 1.00 0.00 H new TER 652 ILE A 42