USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 418 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 22 ASN : amide:sc= -1.75 K(o=-1.9,f=-4.7!) USER MOD Set 1.2: A 29 GLN :FLIP amide:sc= -0.169 F(o=-3.1,f=-1.9) USER MOD Single : A 1 ASP N :NH3+ 179:sc= 0.109 (180deg=0.107) USER MOD Single : A 8 TYR OH : rot 165:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.721 USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0412) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 36:sc= 0.0705 USER MOD Single : A 33 TYR OH : rot 180:sc= -0.242 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN :FLIP amide:sc= -3.17 F(o=-7!,f=-3.2) USER MOD Single : A 42 ASN :FLIP amide:sc= -3.57 F(o=-7.7!,f=-3.6) USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0441) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl 143:sc= -0.212 (180deg=-1.22) USER MOD Single : A 52 THR OG1 : rot 89:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.249 15.981 5.529 1.00 0.00 N ATOM 2 CA ASP A 1 -7.836 14.711 5.020 1.00 0.00 C ATOM 3 C ASP A 1 -6.860 13.987 4.097 1.00 0.00 C ATOM 4 O ASP A 1 -6.066 14.625 3.398 1.00 0.00 O ATOM 5 CB ASP A 1 -9.138 15.029 4.267 1.00 0.00 C ATOM 6 CG ASP A 1 -10.245 15.585 5.160 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.023 15.735 6.383 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.338 15.871 4.629 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.939 16.462 6.141 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.389 15.772 6.075 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.008 16.598 4.727 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.046 14.054 5.864 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.924 15.750 3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.497 14.122 3.781 1.00 0.00 H new ATOM 15 N PHE A 2 -6.932 12.653 4.103 1.00 0.00 N ATOM 16 CA PHE A 2 -6.061 11.818 3.271 1.00 0.00 C ATOM 17 C PHE A 2 -6.885 10.865 2.385 1.00 0.00 C ATOM 18 O PHE A 2 -8.102 11.028 2.256 1.00 0.00 O ATOM 19 CB PHE A 2 -5.041 11.046 4.153 1.00 0.00 C ATOM 20 CG PHE A 2 -5.625 10.244 5.304 1.00 0.00 C ATOM 21 CD1 PHE A 2 -6.510 9.192 5.081 1.00 0.00 C ATOM 22 CD2 PHE A 2 -5.267 10.539 6.608 1.00 0.00 C ATOM 23 CE1 PHE A 2 -7.025 8.465 6.135 1.00 0.00 C ATOM 24 CE2 PHE A 2 -5.779 9.812 7.666 1.00 0.00 C ATOM 25 CZ PHE A 2 -6.661 8.773 7.428 1.00 0.00 C ATOM 0 H PHE A 2 -7.589 12.126 4.678 1.00 0.00 H new ATOM 0 HA PHE A 2 -5.497 12.469 2.603 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.478 10.367 3.512 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.329 11.763 4.561 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -6.797 8.942 4.070 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.578 11.348 6.801 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -7.713 7.655 5.946 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.491 10.055 8.678 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.063 8.205 8.254 1.00 0.00 H new ATOM 35 N CYS A 3 -6.196 9.868 1.777 1.00 0.00 N ATOM 36 CA CYS A 3 -6.800 8.842 0.885 1.00 0.00 C ATOM 37 C CYS A 3 -7.214 9.415 -0.473 1.00 0.00 C ATOM 38 O CYS A 3 -7.102 8.733 -1.496 1.00 0.00 O ATOM 39 CB CYS A 3 -8.008 8.138 1.522 1.00 0.00 C ATOM 40 SG CYS A 3 -8.398 6.539 0.734 1.00 0.00 S ATOM 0 H CYS A 3 -5.189 9.751 1.893 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.010 8.107 0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.810 7.976 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.878 8.791 1.457 1.00 0.00 H new ATOM 45 N LEU A 4 -7.699 10.660 -0.468 1.00 0.00 N ATOM 46 CA LEU A 4 -8.149 11.338 -1.686 1.00 0.00 C ATOM 47 C LEU A 4 -6.970 11.909 -2.492 1.00 0.00 C ATOM 48 O LEU A 4 -7.144 12.328 -3.640 1.00 0.00 O ATOM 49 CB LEU A 4 -9.136 12.453 -1.310 1.00 0.00 C ATOM 50 CG LEU A 4 -10.072 12.941 -2.427 1.00 0.00 C ATOM 51 CD1 LEU A 4 -11.074 11.865 -2.818 1.00 0.00 C ATOM 52 CD2 LEU A 4 -10.808 14.184 -1.981 1.00 0.00 C ATOM 0 H LEU A 4 -7.790 11.224 0.377 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.646 10.606 -2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.749 12.102 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.565 13.307 -0.945 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.460 13.172 -3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.721 12.241 -3.610 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.541 10.983 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.679 11.599 -1.951 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.469 14.522 -2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.398 13.958 -1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.089 14.969 -1.749 1.00 0.00 H new ATOM 64 N GLU A 5 -5.778 11.902 -1.883 1.00 0.00 N ATOM 65 CA GLU A 5 -4.563 12.398 -2.531 1.00 0.00 C ATOM 66 C GLU A 5 -3.785 11.237 -3.169 1.00 0.00 C ATOM 67 O GLU A 5 -3.896 10.098 -2.701 1.00 0.00 O ATOM 68 CB GLU A 5 -3.669 13.135 -1.525 1.00 0.00 C ATOM 69 CG GLU A 5 -4.260 14.441 -1.007 1.00 0.00 C ATOM 70 CD GLU A 5 -3.354 15.147 -0.015 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.232 15.539 -0.405 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.765 15.306 1.153 1.00 0.00 O ATOM 0 H GLU A 5 -5.631 11.555 -0.935 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.859 13.100 -3.311 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.473 12.476 -0.679 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.708 13.345 -1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.455 15.105 -1.849 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.220 14.237 -0.533 1.00 0.00 H new ATOM 79 N PRO A 6 -2.988 11.491 -4.252 1.00 0.00 N ATOM 80 CA PRO A 6 -2.209 10.433 -4.935 1.00 0.00 C ATOM 81 C PRO A 6 -1.160 9.767 -4.022 1.00 0.00 C ATOM 82 O PRO A 6 -0.637 10.420 -3.115 1.00 0.00 O ATOM 83 CB PRO A 6 -1.518 11.171 -6.092 1.00 0.00 C ATOM 84 CG PRO A 6 -1.543 12.614 -5.714 1.00 0.00 C ATOM 85 CD PRO A 6 -2.788 12.809 -4.901 1.00 0.00 C ATOM 0 HA PRO A 6 -2.855 9.616 -5.256 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.496 10.818 -6.228 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.041 11.003 -7.033 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.656 12.882 -5.139 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.553 13.249 -6.600 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.667 13.604 -4.165 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.638 13.081 -5.527 1.00 0.00 H new ATOM 93 N PRO A 7 -0.836 8.453 -4.244 1.00 0.00 N ATOM 94 CA PRO A 7 0.154 7.704 -3.436 1.00 0.00 C ATOM 95 C PRO A 7 1.535 8.372 -3.388 1.00 0.00 C ATOM 96 O PRO A 7 2.018 8.880 -4.405 1.00 0.00 O ATOM 97 CB PRO A 7 0.222 6.348 -4.160 1.00 0.00 C ATOM 98 CG PRO A 7 -0.273 6.626 -5.526 1.00 0.00 C ATOM 99 CD PRO A 7 -1.397 7.571 -5.291 1.00 0.00 C ATOM 0 HA PRO A 7 -0.139 7.641 -2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.240 5.960 -4.179 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.394 5.601 -3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.501 7.068 -6.153 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.608 5.717 -6.026 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.662 8.124 -6.192 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.298 7.059 -4.955 1.00 0.00 H new ATOM 107 N TYR A 8 2.146 8.375 -2.198 1.00 0.00 N ATOM 108 CA TYR A 8 3.461 8.992 -2.001 1.00 0.00 C ATOM 109 C TYR A 8 4.610 7.980 -2.217 1.00 0.00 C ATOM 110 O TYR A 8 5.767 8.279 -1.913 1.00 0.00 O ATOM 111 CB TYR A 8 3.522 9.653 -0.601 1.00 0.00 C ATOM 112 CG TYR A 8 4.717 10.577 -0.350 1.00 0.00 C ATOM 113 CD1 TYR A 8 5.501 11.073 -1.397 1.00 0.00 C ATOM 114 CD2 TYR A 8 5.063 10.942 0.946 1.00 0.00 C ATOM 115 CE1 TYR A 8 6.582 11.893 -1.161 1.00 0.00 C ATOM 116 CE2 TYR A 8 6.148 11.767 1.189 1.00 0.00 C ATOM 117 CZ TYR A 8 6.903 12.238 0.133 1.00 0.00 C ATOM 118 OH TYR A 8 7.980 13.060 0.375 1.00 0.00 O ATOM 0 H TYR A 8 1.750 7.956 -1.356 1.00 0.00 H new ATOM 0 HA TYR A 8 3.598 9.768 -2.754 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.607 10.225 -0.450 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.532 8.865 0.152 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.253 10.807 -2.414 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.477 10.576 1.776 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.174 12.263 -1.985 1.00 0.00 H new ATOM 0 HE2 TYR A 8 6.403 12.041 2.202 1.00 0.00 H new ATOM 0 HH TYR A 8 7.932 13.400 1.293 1.00 0.00 H new ATOM 128 N THR A 9 4.255 6.770 -2.708 1.00 0.00 N ATOM 129 CA THR A 9 5.195 5.636 -2.971 1.00 0.00 C ATOM 130 C THR A 9 6.643 6.048 -3.353 1.00 0.00 C ATOM 131 O THR A 9 7.546 5.221 -3.221 1.00 0.00 O ATOM 132 CB THR A 9 4.626 4.732 -4.083 1.00 0.00 C ATOM 133 OG1 THR A 9 3.261 4.444 -3.843 1.00 0.00 O ATOM 134 CG2 THR A 9 5.347 3.396 -4.230 1.00 0.00 C ATOM 0 H THR A 9 3.288 6.542 -2.940 1.00 0.00 H new ATOM 0 HA THR A 9 5.273 5.111 -2.019 1.00 0.00 H new ATOM 0 HB THR A 9 4.768 5.302 -5.001 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.917 3.871 -4.559 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.886 2.820 -5.033 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.396 3.573 -4.467 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.275 2.839 -3.296 1.00 0.00 H new ATOM 142 N GLY A 10 6.839 7.316 -3.797 1.00 0.00 N ATOM 143 CA GLY A 10 8.164 7.861 -4.176 1.00 0.00 C ATOM 144 C GLY A 10 9.302 6.832 -4.164 1.00 0.00 C ATOM 145 O GLY A 10 9.667 6.376 -3.082 1.00 0.00 O ATOM 0 H GLY A 10 6.080 7.989 -3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.093 8.294 -5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.418 8.673 -3.494 1.00 0.00 H new ATOM 149 N PRO A 11 9.876 6.436 -5.352 1.00 0.00 N ATOM 150 CA PRO A 11 10.962 5.438 -5.478 1.00 0.00 C ATOM 151 C PRO A 11 11.827 5.232 -4.216 1.00 0.00 C ATOM 152 O PRO A 11 12.869 5.875 -4.035 1.00 0.00 O ATOM 153 CB PRO A 11 11.772 6.026 -6.634 1.00 0.00 C ATOM 154 CG PRO A 11 10.752 6.659 -7.532 1.00 0.00 C ATOM 155 CD PRO A 11 9.510 6.921 -6.701 1.00 0.00 C ATOM 0 HA PRO A 11 10.574 4.432 -5.637 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.495 6.760 -6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.334 5.252 -7.157 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.135 7.589 -7.951 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.520 6.003 -8.371 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.254 7.980 -6.689 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.645 6.388 -7.096 1.00 0.00 H new ATOM 163 N CYS A 12 11.355 4.327 -3.345 1.00 0.00 N ATOM 164 CA CYS A 12 12.040 4.010 -2.085 1.00 0.00 C ATOM 165 C CYS A 12 12.215 2.490 -1.911 1.00 0.00 C ATOM 166 O CYS A 12 12.175 1.737 -2.890 1.00 0.00 O ATOM 167 CB CYS A 12 11.253 4.598 -0.900 1.00 0.00 C ATOM 168 SG CYS A 12 11.318 6.413 -0.763 1.00 0.00 S ATOM 0 H CYS A 12 10.495 3.799 -3.493 1.00 0.00 H new ATOM 0 HA CYS A 12 13.033 4.458 -2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.211 4.292 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.637 4.164 0.023 1.00 0.00 H new ATOM 173 N LYS A 13 12.383 2.055 -0.651 1.00 0.00 N ATOM 174 CA LYS A 13 12.537 0.645 -0.300 1.00 0.00 C ATOM 175 C LYS A 13 11.185 0.118 0.173 1.00 0.00 C ATOM 176 O LYS A 13 10.955 -0.136 1.364 1.00 0.00 O ATOM 177 CB LYS A 13 13.625 0.461 0.783 1.00 0.00 C ATOM 178 CG LYS A 13 15.045 0.804 0.330 1.00 0.00 C ATOM 179 CD LYS A 13 15.643 -0.273 -0.574 1.00 0.00 C ATOM 180 CE LYS A 13 17.059 0.077 -1.020 1.00 0.00 C ATOM 181 NZ LYS A 13 18.031 0.059 0.111 1.00 0.00 N ATOM 0 H LYS A 13 12.415 2.681 0.154 1.00 0.00 H new ATOM 0 HA LYS A 13 12.863 0.078 -1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.372 1.083 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.607 -0.574 1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.034 1.756 -0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.681 0.935 1.205 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.655 -1.226 -0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.009 -0.404 -1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 13 17.382 -0.630 -1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 13 17.059 1.065 -1.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 18.993 0.202 -0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.799 0.820 0.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.980 -0.858 0.598 1.00 0.00 H new ATOM 195 N ALA A 14 10.297 -0.018 -0.800 1.00 0.00 N ATOM 196 CA ALA A 14 8.934 -0.490 -0.569 1.00 0.00 C ATOM 197 C ALA A 14 8.777 -1.966 -0.924 1.00 0.00 C ATOM 198 O ALA A 14 9.123 -2.389 -2.031 1.00 0.00 O ATOM 199 CB ALA A 14 7.951 0.353 -1.367 1.00 0.00 C ATOM 0 H ALA A 14 10.499 0.196 -1.777 1.00 0.00 H new ATOM 0 HA ALA A 14 8.720 -0.386 0.495 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.937 -0.005 -1.190 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.028 1.395 -1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.183 0.274 -2.429 1.00 0.00 H new ATOM 205 N ARG A 15 8.234 -2.735 0.029 1.00 0.00 N ATOM 206 CA ARG A 15 7.995 -4.176 -0.153 1.00 0.00 C ATOM 207 C ARG A 15 6.659 -4.592 0.479 1.00 0.00 C ATOM 208 O ARG A 15 6.426 -5.768 0.789 1.00 0.00 O ATOM 209 CB ARG A 15 9.184 -5.007 0.408 1.00 0.00 C ATOM 210 CG ARG A 15 9.492 -4.793 1.897 1.00 0.00 C ATOM 211 CD ARG A 15 8.753 -5.795 2.783 1.00 0.00 C ATOM 212 NE ARG A 15 8.987 -5.571 4.222 1.00 0.00 N ATOM 213 CZ ARG A 15 10.137 -5.833 4.873 1.00 0.00 C ATOM 214 NH1 ARG A 15 11.190 -6.338 4.233 1.00 0.00 N ATOM 215 NH2 ARG A 15 10.224 -5.586 6.173 1.00 0.00 N ATOM 0 H ARG A 15 7.949 -2.381 0.942 1.00 0.00 H new ATOM 0 HA ARG A 15 7.927 -4.383 -1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.975 -6.064 0.246 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.077 -4.767 -0.169 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.565 -4.885 2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.211 -3.779 2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.684 -5.732 2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.069 -6.805 2.522 1.00 0.00 H new ATOM 0 HE ARG A 15 8.216 -5.187 4.768 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.134 -6.533 3.233 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.053 -6.530 4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.423 -5.200 6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.092 -5.782 6.672 1.00 0.00 H new ATOM 229 N ILE A 16 5.797 -3.597 0.664 1.00 0.00 N ATOM 230 CA ILE A 16 4.472 -3.784 1.263 1.00 0.00 C ATOM 231 C ILE A 16 3.423 -2.975 0.477 1.00 0.00 C ATOM 232 O ILE A 16 3.355 -1.751 0.606 1.00 0.00 O ATOM 233 CB ILE A 16 4.463 -3.356 2.775 1.00 0.00 C ATOM 234 CG1 ILE A 16 5.578 -4.084 3.564 1.00 0.00 C ATOM 235 CG2 ILE A 16 3.093 -3.634 3.414 1.00 0.00 C ATOM 236 CD1 ILE A 16 5.962 -3.418 4.877 1.00 0.00 C ATOM 0 H ILE A 16 5.995 -2.631 0.402 1.00 0.00 H new ATOM 0 HA ILE A 16 4.223 -4.844 1.213 1.00 0.00 H new ATOM 0 HB ILE A 16 4.655 -2.284 2.818 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.253 -5.104 3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.465 -4.154 2.934 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.111 -3.330 4.460 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.324 -3.071 2.885 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.871 -4.699 3.350 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.749 -3.996 5.361 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.322 -2.408 4.681 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.091 -3.373 5.530 1.00 0.00 H new ATOM 248 N ILE A 17 2.608 -3.676 -0.327 1.00 0.00 N ATOM 249 CA ILE A 17 1.552 -3.038 -1.133 1.00 0.00 C ATOM 250 C ILE A 17 0.308 -2.780 -0.271 1.00 0.00 C ATOM 251 O ILE A 17 -0.113 -3.625 0.525 1.00 0.00 O ATOM 252 CB ILE A 17 1.223 -3.885 -2.414 1.00 0.00 C ATOM 253 CG1 ILE A 17 0.388 -3.068 -3.423 1.00 0.00 C ATOM 254 CG2 ILE A 17 0.509 -5.197 -2.059 1.00 0.00 C ATOM 255 CD1 ILE A 17 0.550 -3.510 -4.868 1.00 0.00 C ATOM 0 H ILE A 17 2.660 -4.689 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 17 1.916 -2.073 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 17 2.173 -4.140 -2.883 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.664 -3.140 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.668 -2.018 -3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.298 -5.755 -2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.147 -5.794 -1.408 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.426 -4.975 -1.545 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.070 -2.885 -5.511 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.594 -3.411 -5.164 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.242 -4.551 -4.967 1.00 0.00 H new ATOM 267 N ARG A 18 -0.214 -1.576 -0.432 1.00 0.00 N ATOM 268 CA ARG A 18 -1.360 -1.083 0.309 1.00 0.00 C ATOM 269 C ARG A 18 -2.432 -0.524 -0.638 1.00 0.00 C ATOM 270 O ARG A 18 -2.290 -0.620 -1.858 1.00 0.00 O ATOM 271 CB ARG A 18 -0.833 -0.021 1.265 1.00 0.00 C ATOM 272 CG ARG A 18 -0.559 -0.553 2.663 1.00 0.00 C ATOM 273 CD ARG A 18 0.044 0.512 3.563 1.00 0.00 C ATOM 274 NE ARG A 18 0.318 0.002 4.911 1.00 0.00 N ATOM 275 CZ ARG A 18 0.873 0.716 5.901 1.00 0.00 C ATOM 276 NH1 ARG A 18 1.231 1.986 5.718 1.00 0.00 N ATOM 277 NH2 ARG A 18 1.070 0.150 7.085 1.00 0.00 N ATOM 0 H ARG A 18 0.157 -0.899 -1.098 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.847 -1.885 0.864 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.086 0.401 0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.556 0.792 1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.488 -0.917 3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.119 -1.404 2.602 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.969 0.880 3.120 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.638 1.360 3.628 1.00 0.00 H new ATOM 0 HE ARG A 18 0.068 -0.967 5.110 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.084 2.432 4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.652 2.513 6.484 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.800 -0.822 7.237 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.492 0.687 7.843 1.00 0.00 H new ATOM 291 N TYR A 19 -3.519 0.023 -0.075 1.00 0.00 N ATOM 292 CA TYR A 19 -4.627 0.557 -0.877 1.00 0.00 C ATOM 293 C TYR A 19 -4.914 2.026 -0.575 1.00 0.00 C ATOM 294 O TYR A 19 -4.735 2.491 0.560 1.00 0.00 O ATOM 295 CB TYR A 19 -5.916 -0.251 -0.627 1.00 0.00 C ATOM 296 CG TYR A 19 -5.928 -1.683 -1.154 1.00 0.00 C ATOM 297 CD1 TYR A 19 -4.874 -2.564 -0.923 1.00 0.00 C ATOM 298 CD2 TYR A 19 -7.025 -2.156 -1.863 1.00 0.00 C ATOM 299 CE1 TYR A 19 -4.912 -3.864 -1.386 1.00 0.00 C ATOM 300 CE2 TYR A 19 -7.073 -3.457 -2.326 1.00 0.00 C ATOM 301 CZ TYR A 19 -6.015 -4.307 -2.085 1.00 0.00 C ATOM 302 OH TYR A 19 -6.060 -5.603 -2.544 1.00 0.00 O ATOM 0 H TYR A 19 -3.654 0.107 0.933 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.317 0.472 -1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.099 -0.280 0.447 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.750 0.287 -1.078 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.010 -2.223 -0.371 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -7.856 -1.494 -2.056 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.082 -4.530 -1.202 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.936 -3.806 -2.874 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.906 -5.754 -3.015 1.00 0.00 H new ATOM 312 N PHE A 20 -5.377 2.733 -1.619 1.00 0.00 N ATOM 313 CA PHE A 20 -5.742 4.155 -1.538 1.00 0.00 C ATOM 314 C PHE A 20 -6.957 4.423 -2.447 1.00 0.00 C ATOM 315 O PHE A 20 -7.129 3.737 -3.459 1.00 0.00 O ATOM 316 CB PHE A 20 -4.538 5.051 -1.930 1.00 0.00 C ATOM 317 CG PHE A 20 -4.355 5.257 -3.414 1.00 0.00 C ATOM 318 CD1 PHE A 20 -3.750 4.291 -4.204 1.00 0.00 C ATOM 319 CD2 PHE A 20 -4.811 6.419 -4.015 1.00 0.00 C ATOM 320 CE1 PHE A 20 -3.613 4.481 -5.566 1.00 0.00 C ATOM 321 CE2 PHE A 20 -4.669 6.616 -5.372 1.00 0.00 C ATOM 322 CZ PHE A 20 -4.072 5.646 -6.148 1.00 0.00 C ATOM 0 H PHE A 20 -5.509 2.331 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.012 4.402 -0.511 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.659 6.025 -1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.628 4.609 -1.524 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.383 3.382 -3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.284 7.180 -3.413 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.148 3.719 -6.174 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -5.025 7.529 -5.826 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.963 5.797 -7.212 1.00 0.00 H new ATOM 332 N TYR A 21 -7.792 5.413 -2.093 1.00 0.00 N ATOM 333 CA TYR A 21 -8.985 5.754 -2.890 1.00 0.00 C ATOM 334 C TYR A 21 -8.659 6.743 -4.011 1.00 0.00 C ATOM 335 O TYR A 21 -8.162 7.846 -3.749 1.00 0.00 O ATOM 336 CB TYR A 21 -10.085 6.364 -1.968 1.00 0.00 C ATOM 337 CG TYR A 21 -11.241 7.107 -2.664 1.00 0.00 C ATOM 338 CD1 TYR A 21 -11.838 6.641 -3.838 1.00 0.00 C ATOM 339 CD2 TYR A 21 -11.721 8.297 -2.130 1.00 0.00 C ATOM 340 CE1 TYR A 21 -12.865 7.343 -4.446 1.00 0.00 C ATOM 341 CE2 TYR A 21 -12.748 8.996 -2.734 1.00 0.00 C ATOM 342 CZ TYR A 21 -13.313 8.516 -3.890 1.00 0.00 C ATOM 343 OH TYR A 21 -14.336 9.213 -4.493 1.00 0.00 O ATOM 0 H TYR A 21 -7.665 5.991 -1.262 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.347 4.833 -3.346 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -10.511 5.559 -1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -9.604 7.056 -1.277 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -11.493 5.718 -4.279 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.281 8.684 -1.223 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -13.312 6.969 -5.355 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -13.106 9.917 -2.298 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.534 10.019 -3.972 1.00 0.00 H new ATOM 353 N ASN A 22 -9.008 6.370 -5.252 1.00 0.00 N ATOM 354 CA ASN A 22 -8.830 7.248 -6.391 1.00 0.00 C ATOM 355 C ASN A 22 -10.167 7.932 -6.652 1.00 0.00 C ATOM 356 O ASN A 22 -11.178 7.253 -6.867 1.00 0.00 O ATOM 357 CB ASN A 22 -8.400 6.467 -7.632 1.00 0.00 C ATOM 358 CG ASN A 22 -7.097 5.716 -7.464 1.00 0.00 C ATOM 359 OD1 ASN A 22 -6.948 4.899 -6.555 1.00 0.00 O ATOM 360 ND2 ASN A 22 -6.149 5.981 -8.353 1.00 0.00 N ATOM 0 H ASN A 22 -9.415 5.463 -5.480 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.048 7.976 -6.176 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.186 5.758 -7.893 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.304 7.159 -8.469 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.251 5.499 -8.300 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.318 6.666 -9.089 1.00 0.00 H new ATOM 367 N ALA A 23 -10.182 9.265 -6.620 1.00 0.00 N ATOM 368 CA ALA A 23 -11.418 10.024 -6.840 1.00 0.00 C ATOM 369 C ALA A 23 -11.753 10.152 -8.335 1.00 0.00 C ATOM 370 O ALA A 23 -12.721 10.828 -8.707 1.00 0.00 O ATOM 371 CB ALA A 23 -11.314 11.399 -6.186 1.00 0.00 C ATOM 0 H ALA A 23 -9.358 9.841 -6.445 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.236 9.473 -6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.237 11.953 -6.356 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.153 11.281 -5.114 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.477 11.946 -6.620 1.00 0.00 H new ATOM 377 N LYS A 24 -10.959 9.481 -9.182 1.00 0.00 N ATOM 378 CA LYS A 24 -11.173 9.496 -10.631 1.00 0.00 C ATOM 379 C LYS A 24 -11.964 8.268 -11.077 1.00 0.00 C ATOM 380 O LYS A 24 -12.496 8.233 -12.191 1.00 0.00 O ATOM 381 CB LYS A 24 -9.833 9.551 -11.378 1.00 0.00 C ATOM 382 CG LYS A 24 -9.074 10.859 -11.195 1.00 0.00 C ATOM 383 CD LYS A 24 -7.759 10.850 -11.959 1.00 0.00 C ATOM 384 CE LYS A 24 -7.001 12.154 -11.776 1.00 0.00 C ATOM 385 NZ LYS A 24 -5.711 12.156 -12.521 1.00 0.00 N ATOM 0 H LYS A 24 -10.161 8.920 -8.884 1.00 0.00 H new ATOM 0 HA LYS A 24 -11.748 10.390 -10.873 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.205 8.728 -11.037 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.015 9.394 -12.441 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.690 11.690 -11.538 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.879 11.023 -10.135 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.143 10.019 -11.616 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.954 10.687 -13.019 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.619 12.984 -12.118 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.808 12.316 -10.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.224 13.063 -12.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.110 11.380 -12.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.896 12.027 -13.536 1.00 0.00 H new ATOM 399 N ALA A 25 -12.020 7.259 -10.198 1.00 0.00 N ATOM 400 CA ALA A 25 -12.724 6.013 -10.478 1.00 0.00 C ATOM 401 C ALA A 25 -13.710 5.646 -9.366 1.00 0.00 C ATOM 402 O ALA A 25 -14.807 5.155 -9.650 1.00 0.00 O ATOM 403 CB ALA A 25 -11.718 4.892 -10.685 1.00 0.00 C ATOM 0 H ALA A 25 -11.579 7.288 -9.279 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.306 6.156 -11.388 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.247 3.962 -10.894 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.068 5.137 -11.525 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -11.116 4.772 -9.784 1.00 0.00 H new ATOM 409 N GLY A 26 -13.313 5.876 -8.104 1.00 0.00 N ATOM 410 CA GLY A 26 -14.169 5.553 -6.966 1.00 0.00 C ATOM 411 C GLY A 26 -13.589 4.443 -6.104 1.00 0.00 C ATOM 412 O GLY A 26 -13.643 4.507 -4.872 1.00 0.00 O ATOM 0 H GLY A 26 -12.411 6.281 -7.854 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.312 6.446 -6.357 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.152 5.253 -7.328 1.00 0.00 H new ATOM 416 N LEU A 27 -13.056 3.416 -6.772 1.00 0.00 N ATOM 417 CA LEU A 27 -12.467 2.247 -6.100 1.00 0.00 C ATOM 418 C LEU A 27 -11.061 2.537 -5.531 1.00 0.00 C ATOM 419 O LEU A 27 -10.454 3.584 -5.816 1.00 0.00 O ATOM 420 CB LEU A 27 -12.435 1.024 -7.052 1.00 0.00 C ATOM 421 CG LEU A 27 -11.739 1.212 -8.413 1.00 0.00 C ATOM 422 CD1 LEU A 27 -11.201 -0.118 -8.917 1.00 0.00 C ATOM 423 CD2 LEU A 27 -12.700 1.802 -9.437 1.00 0.00 C ATOM 0 H LEU A 27 -13.019 3.368 -7.790 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.109 2.013 -5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.943 0.203 -6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.463 0.713 -7.238 1.00 0.00 H new ATOM 0 HG LEU A 27 -10.909 1.906 -8.276 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.711 0.029 -9.880 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.481 -0.514 -8.201 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.024 -0.823 -9.032 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.185 1.925 -10.390 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -13.549 1.131 -9.567 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.054 2.772 -9.087 1.00 0.00 H new ATOM 435 N CYS A 28 -10.567 1.585 -4.723 1.00 0.00 N ATOM 436 CA CYS A 28 -9.250 1.674 -4.093 1.00 0.00 C ATOM 437 C CYS A 28 -8.213 0.917 -4.928 1.00 0.00 C ATOM 438 O CYS A 28 -8.476 -0.195 -5.394 1.00 0.00 O ATOM 439 CB CYS A 28 -9.310 1.119 -2.659 1.00 0.00 C ATOM 440 SG CYS A 28 -10.157 2.211 -1.474 1.00 0.00 S ATOM 0 H CYS A 28 -11.075 0.732 -4.491 1.00 0.00 H new ATOM 0 HA CYS A 28 -8.950 2.721 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.818 0.155 -2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.294 0.938 -2.308 1.00 0.00 H new ATOM 445 N GLN A 29 -7.044 1.538 -5.105 1.00 0.00 N ATOM 446 CA GLN A 29 -5.954 0.940 -5.881 1.00 0.00 C ATOM 447 C GLN A 29 -4.831 0.442 -4.981 1.00 0.00 C ATOM 448 O GLN A 29 -4.673 0.916 -3.850 1.00 0.00 O ATOM 449 CB GLN A 29 -5.406 1.923 -6.920 1.00 0.00 C ATOM 450 CG GLN A 29 -6.197 1.924 -8.218 1.00 0.00 C ATOM 451 CD GLN A 29 -5.490 2.655 -9.347 1.00 0.00 C ATOM 452 OE1 GLN A 29 -6.171 3.627 -9.938 1.00 0.00 O flip ATOM 453 NE2 GLN A 29 -4.351 2.338 -9.695 1.00 0.00 N flip ATOM 0 H GLN A 29 -6.828 2.457 -4.720 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.372 0.081 -6.406 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.411 2.928 -6.498 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.367 1.673 -7.135 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.386 0.894 -8.522 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.168 2.388 -8.044 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.862 1.584 -9.213 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.897 2.830 -10.465 1.00 0.00 H new ATOM 462 N THR A 30 -4.062 -0.526 -5.501 1.00 0.00 N ATOM 463 CA THR A 30 -2.942 -1.128 -4.769 1.00 0.00 C ATOM 464 C THR A 30 -1.629 -0.407 -5.068 1.00 0.00 C ATOM 465 O THR A 30 -1.272 -0.201 -6.231 1.00 0.00 O ATOM 466 CB THR A 30 -2.804 -2.620 -5.118 1.00 0.00 C ATOM 467 OG1 THR A 30 -2.672 -2.802 -6.518 1.00 0.00 O ATOM 468 CG2 THR A 30 -3.971 -3.468 -4.657 1.00 0.00 C ATOM 0 H THR A 30 -4.199 -0.911 -6.436 1.00 0.00 H new ATOM 0 HA THR A 30 -3.157 -1.027 -3.705 1.00 0.00 H new ATOM 0 HB THR A 30 -1.910 -2.948 -4.587 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.146 -2.066 -6.895 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.800 -4.507 -4.940 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.066 -3.398 -3.573 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.888 -3.111 -5.126 1.00 0.00 H new ATOM 476 N PHE A 31 -0.921 -0.037 -3.997 1.00 0.00 N ATOM 477 CA PHE A 31 0.362 0.658 -4.089 1.00 0.00 C ATOM 478 C PHE A 31 1.288 0.147 -2.974 1.00 0.00 C ATOM 479 O PHE A 31 0.838 -0.065 -1.855 1.00 0.00 O ATOM 480 CB PHE A 31 0.143 2.182 -3.979 1.00 0.00 C ATOM 481 CG PHE A 31 0.146 2.704 -2.569 1.00 0.00 C ATOM 482 CD1 PHE A 31 1.335 3.112 -2.002 1.00 0.00 C ATOM 483 CD2 PHE A 31 -1.014 2.755 -1.811 1.00 0.00 C ATOM 484 CE1 PHE A 31 1.382 3.568 -0.711 1.00 0.00 C ATOM 485 CE2 PHE A 31 -0.977 3.217 -0.511 1.00 0.00 C ATOM 486 CZ PHE A 31 0.224 3.626 0.042 1.00 0.00 C ATOM 0 H PHE A 31 -1.224 -0.213 -3.039 1.00 0.00 H new ATOM 0 HA PHE A 31 0.829 0.457 -5.053 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.923 2.692 -4.545 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.808 2.436 -4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.243 3.071 -2.585 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.951 2.432 -2.240 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.322 3.882 -0.282 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.884 3.259 0.074 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.256 3.989 1.059 1.00 0.00 H new ATOM 496 N VAL A 32 2.561 -0.063 -3.288 1.00 0.00 N ATOM 497 CA VAL A 32 3.543 -0.579 -2.329 1.00 0.00 C ATOM 498 C VAL A 32 4.219 0.555 -1.540 1.00 0.00 C ATOM 499 O VAL A 32 5.103 1.250 -2.054 1.00 0.00 O ATOM 500 CB VAL A 32 4.624 -1.443 -3.059 1.00 0.00 C ATOM 501 CG1 VAL A 32 5.567 -2.127 -2.074 1.00 0.00 C ATOM 502 CG2 VAL A 32 3.981 -2.489 -3.965 1.00 0.00 C ATOM 0 H VAL A 32 2.946 0.119 -4.215 1.00 0.00 H new ATOM 0 HA VAL A 32 3.004 -1.207 -1.619 1.00 0.00 H new ATOM 0 HB VAL A 32 5.208 -0.756 -3.672 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.301 -2.716 -2.623 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.080 -1.372 -1.477 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.994 -2.782 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.759 -3.072 -4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.354 -3.151 -3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.369 -1.992 -4.718 1.00 0.00 H new ATOM 512 N TYR A 33 3.791 0.714 -0.281 1.00 0.00 N ATOM 513 CA TYR A 33 4.325 1.731 0.632 1.00 0.00 C ATOM 514 C TYR A 33 5.780 1.427 1.019 1.00 0.00 C ATOM 515 O TYR A 33 6.168 0.261 1.146 1.00 0.00 O ATOM 516 CB TYR A 33 3.432 1.787 1.890 1.00 0.00 C ATOM 517 CG TYR A 33 3.952 2.641 3.040 1.00 0.00 C ATOM 518 CD1 TYR A 33 4.146 4.014 2.902 1.00 0.00 C ATOM 519 CD2 TYR A 33 4.244 2.059 4.267 1.00 0.00 C ATOM 520 CE1 TYR A 33 4.618 4.776 3.954 1.00 0.00 C ATOM 521 CE2 TYR A 33 4.715 2.816 5.322 1.00 0.00 C ATOM 522 CZ TYR A 33 4.900 4.171 5.161 1.00 0.00 C ATOM 523 OH TYR A 33 5.367 4.924 6.210 1.00 0.00 O ATOM 0 H TYR A 33 3.060 0.137 0.135 1.00 0.00 H new ATOM 0 HA TYR A 33 4.319 2.698 0.129 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.451 2.163 1.599 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.288 0.770 2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.924 4.490 1.958 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.100 0.997 4.398 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.765 5.839 3.832 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.937 2.347 6.269 1.00 0.00 H new ATOM 0 HH TYR A 33 5.515 4.346 6.987 1.00 0.00 H new ATOM 533 N GLY A 34 6.561 2.494 1.210 1.00 0.00 N ATOM 534 CA GLY A 34 7.958 2.357 1.589 1.00 0.00 C ATOM 535 C GLY A 34 8.256 3.031 2.914 1.00 0.00 C ATOM 536 O GLY A 34 7.566 3.980 3.298 1.00 0.00 O ATOM 0 H GLY A 34 6.244 3.458 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.214 1.299 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.588 2.790 0.812 1.00 0.00 H new ATOM 540 N GLY A 35 9.281 2.533 3.612 1.00 0.00 N ATOM 541 CA GLY A 35 9.658 3.091 4.902 1.00 0.00 C ATOM 542 C GLY A 35 10.827 4.056 4.815 1.00 0.00 C ATOM 543 O GLY A 35 11.744 3.993 5.641 1.00 0.00 O ATOM 0 H GLY A 35 9.857 1.750 3.303 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.800 3.607 5.333 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.915 2.278 5.581 1.00 0.00 H new ATOM 547 N CYS A 36 10.793 4.950 3.820 1.00 0.00 N ATOM 548 CA CYS A 36 11.856 5.941 3.628 1.00 0.00 C ATOM 549 C CYS A 36 11.503 7.281 4.280 1.00 0.00 C ATOM 550 O CYS A 36 12.385 7.961 4.812 1.00 0.00 O ATOM 551 CB CYS A 36 12.151 6.139 2.137 1.00 0.00 C ATOM 552 SG CYS A 36 10.747 6.761 1.156 1.00 0.00 S ATOM 0 H CYS A 36 10.039 5.007 3.135 1.00 0.00 H new ATOM 0 HA CYS A 36 12.751 5.556 4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 36 12.984 6.835 2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 36 12.477 5.188 1.716 1.00 0.00 H new ATOM 557 N ARG A 37 10.215 7.651 4.234 1.00 0.00 N ATOM 558 CA ARG A 37 9.750 8.912 4.821 1.00 0.00 C ATOM 559 C ARG A 37 8.562 8.685 5.767 1.00 0.00 C ATOM 560 O ARG A 37 8.695 8.906 6.973 1.00 0.00 O ATOM 561 CB ARG A 37 9.391 9.926 3.721 1.00 0.00 C ATOM 562 CG ARG A 37 10.589 10.414 2.917 1.00 0.00 C ATOM 563 CD ARG A 37 10.172 11.415 1.844 1.00 0.00 C ATOM 564 NE ARG A 37 11.310 11.908 1.044 1.00 0.00 N ATOM 565 CZ ARG A 37 12.260 12.757 1.485 1.00 0.00 C ATOM 566 NH1 ARG A 37 12.236 13.230 2.728 1.00 0.00 N ATOM 567 NH2 ARG A 37 13.237 13.127 0.668 1.00 0.00 N ATOM 0 H ARG A 37 9.480 7.095 3.797 1.00 0.00 H new ATOM 0 HA ARG A 37 10.567 9.325 5.412 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.671 9.470 3.041 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.899 10.784 4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.313 10.878 3.587 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.086 9.564 2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.444 10.947 1.181 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.674 12.261 2.318 1.00 0.00 H new ATOM 0 HE ARG A 37 11.384 11.580 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.490 12.951 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.964 13.871 3.044 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.266 12.770 -0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.959 13.769 0.995 1.00 0.00 H new ATOM 581 N ALA A 38 7.397 8.278 5.199 1.00 0.00 N ATOM 582 CA ALA A 38 6.126 8.031 5.935 1.00 0.00 C ATOM 583 C ALA A 38 5.231 9.262 5.860 1.00 0.00 C ATOM 584 O ALA A 38 5.698 10.387 6.060 1.00 0.00 O ATOM 585 CB ALA A 38 6.324 7.603 7.394 1.00 0.00 C ATOM 0 H ALA A 38 7.312 8.109 4.197 1.00 0.00 H new ATOM 0 HA ALA A 38 5.646 7.187 5.439 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.352 7.443 7.861 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.900 6.678 7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.861 8.384 7.933 1.00 0.00 H new ATOM 591 N LYS A 39 3.948 9.038 5.538 1.00 0.00 N ATOM 592 CA LYS A 39 2.983 10.129 5.396 1.00 0.00 C ATOM 593 C LYS A 39 1.698 9.870 6.220 1.00 0.00 C ATOM 594 O LYS A 39 1.747 9.886 7.453 1.00 0.00 O ATOM 595 CB LYS A 39 2.701 10.349 3.885 1.00 0.00 C ATOM 596 CG LYS A 39 1.963 11.648 3.512 1.00 0.00 C ATOM 597 CD LYS A 39 2.674 12.925 3.981 1.00 0.00 C ATOM 598 CE LYS A 39 3.792 13.351 3.037 1.00 0.00 C ATOM 599 NZ LYS A 39 4.473 14.590 3.504 1.00 0.00 N ATOM 0 H LYS A 39 3.559 8.110 5.372 1.00 0.00 H new ATOM 0 HA LYS A 39 3.403 11.048 5.806 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.652 10.331 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.115 9.505 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.843 11.688 2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.962 11.622 3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.946 13.732 4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.086 12.763 4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.522 12.546 2.952 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.382 13.516 2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.226 14.846 2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.782 15.365 3.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.887 14.426 4.444 1.00 0.00 H new ATOM 613 N ARG A 40 0.558 9.644 5.534 1.00 0.00 N ATOM 614 CA ARG A 40 -0.739 9.395 6.193 1.00 0.00 C ATOM 615 C ARG A 40 -1.673 8.524 5.345 1.00 0.00 C ATOM 616 O ARG A 40 -2.449 7.735 5.889 1.00 0.00 O ATOM 617 CB ARG A 40 -1.462 10.717 6.486 1.00 0.00 C ATOM 618 CG ARG A 40 -0.799 11.581 7.553 1.00 0.00 C ATOM 619 CD ARG A 40 -1.531 12.901 7.752 1.00 0.00 C ATOM 620 NE ARG A 40 -1.405 13.795 6.592 1.00 0.00 N ATOM 621 CZ ARG A 40 -1.953 15.016 6.506 1.00 0.00 C ATOM 622 NH1 ARG A 40 -2.675 15.519 7.506 1.00 0.00 N ATOM 623 NH2 ARG A 40 -1.773 15.738 5.409 1.00 0.00 N ATOM 0 H ARG A 40 0.511 9.629 4.515 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.508 8.867 7.118 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.529 11.292 5.562 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.483 10.496 6.799 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.772 11.035 8.496 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.235 11.779 7.269 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.586 12.703 7.941 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.137 13.401 8.637 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.862 13.463 5.795 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.819 14.973 8.356 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.084 16.450 7.422 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.221 15.364 4.637 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.187 16.667 5.337 1.00 0.00 H new ATOM 637 N ASN A 41 -1.617 8.702 4.015 1.00 0.00 N ATOM 638 CA ASN A 41 -2.484 7.966 3.081 1.00 0.00 C ATOM 639 C ASN A 41 -2.011 6.518 2.864 1.00 0.00 C ATOM 640 O ASN A 41 -1.173 6.246 1.996 1.00 0.00 O ATOM 641 CB ASN A 41 -2.566 8.732 1.737 1.00 0.00 C ATOM 642 CG ASN A 41 -3.556 8.155 0.713 1.00 0.00 C ATOM 643 OD1 ASN A 41 -4.078 6.950 0.957 1.00 0.00 O flip ATOM 644 ND2 ASN A 41 -3.829 8.787 -0.308 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.977 9.353 3.561 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.479 7.903 3.522 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.843 9.766 1.943 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.573 8.751 1.287 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.414 9.705 -0.466 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.470 8.392 -0.996 1.00 0.00 H new ATOM 651 N ASN A 42 -2.597 5.593 3.645 1.00 0.00 N ATOM 652 CA ASN A 42 -2.292 4.159 3.540 1.00 0.00 C ATOM 653 C ASN A 42 -3.418 3.307 4.104 1.00 0.00 C ATOM 654 O ASN A 42 -3.815 3.473 5.264 1.00 0.00 O ATOM 655 CB ASN A 42 -1.022 3.758 4.287 1.00 0.00 C ATOM 656 CG ASN A 42 0.255 4.337 3.707 1.00 0.00 C ATOM 657 OD1 ASN A 42 1.027 3.498 3.037 1.00 0.00 O flip ATOM 658 ND2 ASN A 42 0.539 5.526 3.855 1.00 0.00 N flip ATOM 0 H ASN A 42 -3.289 5.818 4.360 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.159 3.984 2.472 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.111 4.075 5.326 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.945 2.671 4.290 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.086 6.138 4.380 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.399 5.899 3.453 1.00 0.00 H new ATOM 665 N PHE A 43 -3.923 2.383 3.283 1.00 0.00 N ATOM 666 CA PHE A 43 -4.994 1.484 3.701 1.00 0.00 C ATOM 667 C PHE A 43 -4.666 0.036 3.326 1.00 0.00 C ATOM 668 O PHE A 43 -4.799 -0.364 2.168 1.00 0.00 O ATOM 669 CB PHE A 43 -6.311 1.916 3.061 1.00 0.00 C ATOM 670 CG PHE A 43 -6.849 3.220 3.582 1.00 0.00 C ATOM 671 CD1 PHE A 43 -6.385 4.431 3.087 1.00 0.00 C ATOM 672 CD2 PHE A 43 -7.813 3.232 4.573 1.00 0.00 C ATOM 673 CE1 PHE A 43 -6.877 5.626 3.571 1.00 0.00 C ATOM 674 CE2 PHE A 43 -8.309 4.423 5.059 1.00 0.00 C ATOM 675 CZ PHE A 43 -7.842 5.623 4.559 1.00 0.00 C ATOM 0 H PHE A 43 -3.605 2.240 2.324 1.00 0.00 H new ATOM 0 HA PHE A 43 -5.091 1.537 4.785 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.169 1.999 1.983 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -7.055 1.137 3.225 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.630 4.438 2.314 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -8.182 2.298 4.971 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -6.508 6.562 3.178 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -9.064 4.418 5.832 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.230 6.556 4.940 1.00 0.00 H new ATOM 685 N LYS A 44 -4.215 -0.749 4.318 1.00 0.00 N ATOM 686 CA LYS A 44 -3.837 -2.161 4.108 1.00 0.00 C ATOM 687 C LYS A 44 -5.038 -3.050 3.715 1.00 0.00 C ATOM 688 O LYS A 44 -4.843 -4.186 3.271 1.00 0.00 O ATOM 689 CB LYS A 44 -3.164 -2.706 5.386 1.00 0.00 C ATOM 690 CG LYS A 44 -2.358 -3.998 5.201 1.00 0.00 C ATOM 691 CD LYS A 44 -1.024 -3.754 4.494 1.00 0.00 C ATOM 692 CE LYS A 44 -0.231 -5.043 4.314 1.00 0.00 C ATOM 693 NZ LYS A 44 -0.882 -5.983 3.357 1.00 0.00 N ATOM 0 H LYS A 44 -4.102 -0.429 5.280 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.139 -2.193 3.272 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.501 -1.938 5.784 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.935 -2.882 6.136 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.173 -4.451 6.175 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.947 -4.712 4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.207 -3.302 3.519 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.433 -3.042 5.070 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.771 -4.803 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.117 -5.534 5.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.264 -6.806 3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.792 -6.301 3.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.045 -5.499 2.451 1.00 0.00 H new ATOM 707 N SER A 45 -6.261 -2.532 3.879 1.00 0.00 N ATOM 708 CA SER A 45 -7.474 -3.279 3.542 1.00 0.00 C ATOM 709 C SER A 45 -8.422 -2.440 2.688 1.00 0.00 C ATOM 710 O SER A 45 -8.595 -1.240 2.932 1.00 0.00 O ATOM 711 CB SER A 45 -8.190 -3.734 4.816 1.00 0.00 C ATOM 712 OG SER A 45 -7.357 -4.571 5.598 1.00 0.00 O ATOM 0 H SER A 45 -6.435 -1.596 4.244 1.00 0.00 H new ATOM 0 HA SER A 45 -7.176 -4.154 2.964 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.487 -2.863 5.400 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.103 -4.268 4.553 1.00 0.00 H new ATOM 0 HG SER A 45 -7.837 -4.847 6.407 1.00 0.00 H new ATOM 718 N ALA A 46 -9.048 -3.091 1.692 1.00 0.00 N ATOM 719 CA ALA A 46 -10.003 -2.429 0.788 1.00 0.00 C ATOM 720 C ALA A 46 -11.245 -1.953 1.549 1.00 0.00 C ATOM 721 O ALA A 46 -11.670 -0.806 1.390 1.00 0.00 O ATOM 722 CB ALA A 46 -10.391 -3.365 -0.350 1.00 0.00 C ATOM 0 H ALA A 46 -8.908 -4.081 1.493 1.00 0.00 H new ATOM 0 HA ALA A 46 -9.517 -1.550 0.364 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.098 -2.862 -1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.500 -3.641 -0.914 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -10.853 -4.263 0.059 1.00 0.00 H new ATOM 728 N GLU A 47 -11.810 -2.860 2.374 1.00 0.00 N ATOM 729 CA GLU A 47 -13.006 -2.576 3.192 1.00 0.00 C ATOM 730 C GLU A 47 -12.842 -1.232 3.930 1.00 0.00 C ATOM 731 O GLU A 47 -13.637 -0.308 3.725 1.00 0.00 O ATOM 732 CB GLU A 47 -13.255 -3.733 4.182 1.00 0.00 C ATOM 733 CG GLU A 47 -14.654 -3.745 4.802 1.00 0.00 C ATOM 734 CD GLU A 47 -14.887 -4.895 5.778 1.00 0.00 C ATOM 735 OE1 GLU A 47 -13.961 -5.711 5.994 1.00 0.00 O ATOM 736 OE2 GLU A 47 -16.003 -4.978 6.330 1.00 0.00 O ATOM 0 H GLU A 47 -11.450 -3.807 2.491 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.876 -2.495 2.540 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.092 -4.679 3.665 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -12.517 -3.676 4.982 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.819 -2.801 5.322 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -15.394 -3.803 4.004 1.00 0.00 H new ATOM 743 N ASP A 48 -11.790 -1.128 4.763 1.00 0.00 N ATOM 744 CA ASP A 48 -11.490 0.103 5.513 1.00 0.00 C ATOM 745 C ASP A 48 -11.155 1.262 4.565 1.00 0.00 C ATOM 746 O ASP A 48 -11.529 2.407 4.828 1.00 0.00 O ATOM 747 CB ASP A 48 -10.324 -0.126 6.483 1.00 0.00 C ATOM 748 CG ASP A 48 -10.660 -1.115 7.588 1.00 0.00 C ATOM 749 OD1 ASP A 48 -11.595 -0.837 8.370 1.00 0.00 O ATOM 750 OD2 ASP A 48 -9.988 -2.164 7.670 1.00 0.00 O ATOM 0 H ASP A 48 -11.131 -1.887 4.933 1.00 0.00 H new ATOM 0 HA ASP A 48 -12.381 0.368 6.082 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.461 -0.490 5.926 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.037 0.826 6.929 1.00 0.00 H new ATOM 755 N CYS A 49 -10.454 0.941 3.456 1.00 0.00 N ATOM 756 CA CYS A 49 -10.071 1.946 2.446 1.00 0.00 C ATOM 757 C CYS A 49 -11.310 2.682 1.913 1.00 0.00 C ATOM 758 O CYS A 49 -11.432 3.897 2.075 1.00 0.00 O ATOM 759 CB CYS A 49 -9.276 1.308 1.285 1.00 0.00 C ATOM 760 SG CYS A 49 -8.774 2.490 -0.011 1.00 0.00 S ATOM 0 H CYS A 49 -10.143 -0.006 3.239 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.420 2.672 2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -8.385 0.828 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -9.882 0.524 0.832 1.00 0.00 H new ATOM 765 N MET A 50 -12.242 1.934 1.308 1.00 0.00 N ATOM 766 CA MET A 50 -13.476 2.495 0.769 1.00 0.00 C ATOM 767 C MET A 50 -14.366 3.107 1.861 1.00 0.00 C ATOM 768 O MET A 50 -15.014 4.129 1.630 1.00 0.00 O ATOM 769 CB MET A 50 -14.245 1.405 0.021 1.00 0.00 C ATOM 770 CG MET A 50 -13.617 1.004 -1.307 1.00 0.00 C ATOM 771 SD MET A 50 -14.552 -0.283 -2.155 1.00 0.00 S ATOM 772 CE MET A 50 -13.563 -0.503 -3.632 1.00 0.00 C ATOM 0 H MET A 50 -12.157 0.925 1.181 1.00 0.00 H new ATOM 0 HA MET A 50 -13.204 3.301 0.087 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.317 0.523 0.658 1.00 0.00 H new ATOM 0 HB3 MET A 50 -15.262 1.752 -0.160 1.00 0.00 H new ATOM 0 HG2 MET A 50 -13.546 1.881 -1.951 1.00 0.00 H new ATOM 0 HG3 MET A 50 -12.600 0.654 -1.133 1.00 0.00 H new ATOM 0 HE1 MET A 50 -13.548 -1.558 -3.906 1.00 0.00 H new ATOM 0 HE2 MET A 50 -13.993 0.078 -4.448 1.00 0.00 H new ATOM 0 HE3 MET A 50 -12.545 -0.164 -3.442 1.00 0.00 H new ATOM 782 N ARG A 51 -14.390 2.464 3.044 1.00 0.00 N ATOM 783 CA ARG A 51 -15.206 2.913 4.187 1.00 0.00 C ATOM 784 C ARG A 51 -14.727 4.256 4.780 1.00 0.00 C ATOM 785 O ARG A 51 -15.554 5.081 5.179 1.00 0.00 O ATOM 786 CB ARG A 51 -15.209 1.824 5.274 1.00 0.00 C ATOM 787 CG ARG A 51 -16.340 1.947 6.292 1.00 0.00 C ATOM 788 CD ARG A 51 -16.277 0.835 7.335 1.00 0.00 C ATOM 789 NE ARG A 51 -17.358 0.924 8.335 1.00 0.00 N ATOM 790 CZ ARG A 51 -18.657 0.650 8.104 1.00 0.00 C ATOM 791 NH1 ARG A 51 -19.074 0.264 6.900 1.00 0.00 N ATOM 792 NH2 ARG A 51 -19.535 0.767 9.089 1.00 0.00 N ATOM 0 H ARG A 51 -13.846 1.622 3.233 1.00 0.00 H new ATOM 0 HA ARG A 51 -16.218 3.080 3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -15.275 0.848 4.792 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -14.256 1.854 5.803 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -16.281 2.916 6.788 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -17.300 1.910 5.777 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -16.332 -0.131 6.833 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -15.314 0.875 7.844 1.00 0.00 H new ATOM 0 HE ARG A 51 -17.101 1.217 9.278 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -18.406 0.172 6.134 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -20.061 0.061 6.743 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -19.226 1.063 10.015 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -20.520 0.561 8.921 1.00 0.00 H new ATOM 806 N THR A 52 -13.401 4.462 4.846 1.00 0.00 N ATOM 807 CA THR A 52 -12.831 5.701 5.405 1.00 0.00 C ATOM 808 C THR A 52 -12.896 6.851 4.383 1.00 0.00 C ATOM 809 O THR A 52 -13.366 7.944 4.714 1.00 0.00 O ATOM 810 CB THR A 52 -11.382 5.463 5.882 1.00 0.00 C ATOM 811 OG1 THR A 52 -11.311 4.296 6.683 1.00 0.00 O ATOM 812 CG2 THR A 52 -10.798 6.599 6.711 1.00 0.00 C ATOM 0 H THR A 52 -12.706 3.790 4.521 1.00 0.00 H new ATOM 0 HA THR A 52 -13.430 5.992 6.268 1.00 0.00 H new ATOM 0 HB THR A 52 -10.802 5.375 4.963 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.142 3.517 6.112 1.00 0.00 H new ATOM 0 HG21 THR A 52 -9.778 6.349 7.004 1.00 0.00 H new ATOM 0 HG22 THR A 52 -10.791 7.515 6.120 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.406 6.748 7.604 1.00 0.00 H new ATOM 820 N CYS A 53 -12.432 6.595 3.150 1.00 0.00 N ATOM 821 CA CYS A 53 -12.446 7.601 2.090 1.00 0.00 C ATOM 822 C CYS A 53 -13.823 7.721 1.415 1.00 0.00 C ATOM 823 O CYS A 53 -14.406 8.809 1.414 1.00 0.00 O ATOM 824 CB CYS A 53 -11.331 7.328 1.066 1.00 0.00 C ATOM 825 SG CYS A 53 -10.191 5.977 1.509 1.00 0.00 S ATOM 0 H CYS A 53 -12.043 5.696 2.867 1.00 0.00 H new ATOM 0 HA CYS A 53 -12.249 8.567 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -11.790 7.095 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.752 8.241 0.930 1.00 0.00 H new ATOM 830 N GLY A 54 -14.337 6.619 0.838 1.00 0.00 N ATOM 831 CA GLY A 54 -15.636 6.658 0.170 1.00 0.00 C ATOM 832 C GLY A 54 -16.803 6.411 1.113 1.00 0.00 C ATOM 833 O GLY A 54 -17.710 5.637 0.791 1.00 0.00 O ATOM 0 H GLY A 54 -13.877 5.709 0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -15.763 7.630 -0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -15.653 5.909 -0.622 1.00 0.00 H new ATOM 837 N GLY A 55 -16.771 7.072 2.275 1.00 0.00 N ATOM 838 CA GLY A 55 -17.829 6.923 3.264 1.00 0.00 C ATOM 839 C GLY A 55 -18.322 8.255 3.791 1.00 0.00 C ATOM 840 O GLY A 55 -19.454 8.659 3.506 1.00 0.00 O ATOM 0 H GLY A 55 -16.025 7.712 2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -18.663 6.380 2.820 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -17.463 6.320 4.095 1.00 0.00 H new ATOM 844 N ALA A 56 -17.467 8.935 4.562 1.00 0.00 N ATOM 845 CA ALA A 56 -17.802 10.234 5.142 1.00 0.00 C ATOM 846 C ALA A 56 -16.761 11.285 4.774 1.00 0.00 C ATOM 847 O ALA A 56 -15.556 10.955 4.792 1.00 0.00 O ATOM 848 CB ALA A 56 -17.925 10.120 6.655 1.00 0.00 C ATOM 849 OXT ALA A 56 -17.158 12.429 4.468 1.00 0.00 O ATOM 0 H ALA A 56 -16.532 8.602 4.798 1.00 0.00 H new ATOM 0 HA ALA A 56 -18.761 10.550 4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -18.175 11.095 7.074 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -18.710 9.406 6.903 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -16.978 9.777 7.072 1.00 0.00 H new TER 855 ALA A 56