USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 263 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 15 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 16 MET CE :methyl 167:sc=-0.00744 (180deg=-0.234) USER MOD Single : A 1 ASP N :NH3+ -114:sc= 1.04! (180deg=-0.46) USER MOD Single : A 3 MET CE :methyl 179:sc= 0 (180deg=-0.00441) USER MOD Single : A 4 THR OG1 : rot -170:sc= 0.308 USER MOD Single : A 7 GLN : amide:sc= -0.431 X(o=-0.43,f=-0.43) USER MOD Single : A 9 MET CE :methyl -175:sc=-0.00962 (180deg=-0.0931) USER MOD Single : A 11 SER OG : rot 84:sc= 1.07 USER MOD Single : A 14 HIS : no HD1:sc= -0.599 K(o=-0.6,f=-1.8!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.406 K(o=-0.41,f=-1.3) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 84:sc= 0.322 USER MOD Single : A 32 THR OG1 : rot -91:sc= 0.966 USER MOD Single : A 33 THR OG1 : rot -61:sc= 0.999 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.846 -4.841 13.392 1.00 9.56 N ATOM 2 CA ASP A 1 -2.292 -3.646 14.134 1.00 8.10 C ATOM 3 C ASP A 1 -3.116 -2.776 13.193 1.00 5.92 C ATOM 4 O ASP A 1 -2.916 -2.859 11.983 1.00 6.42 O ATOM 5 CB ASP A 1 -1.107 -2.813 14.656 1.00 9.35 C ATOM 6 CG ASP A 1 0.033 -2.812 13.673 1.00 10.66 C ATOM 7 OD1 ASP A 1 0.643 -3.887 13.513 1.00 12.03 O ATOM 8 OD2 ASP A 1 0.273 -1.781 13.020 1.00 10.71 O ATOM 0 H1 ASP A 1 -2.297 -5.688 13.794 1.00 9.56 H new ATOM 0 H2 ASP A 1 -2.114 -4.748 12.391 1.00 9.56 H new ATOM 0 H3 ASP A 1 -0.813 -4.931 13.467 1.00 9.56 H new ATOM 0 HA ASP A 1 -2.876 -3.978 14.993 1.00 8.10 H new ATOM 0 HB2 ASP A 1 -1.432 -1.789 14.841 1.00 9.35 H new ATOM 0 HB3 ASP A 1 -0.768 -3.217 15.610 1.00 9.35 H new ATOM 15 N PRO A 2 -4.017 -1.929 13.717 1.00 3.91 N ATOM 16 CA PRO A 2 -4.528 -0.802 12.961 1.00 2.00 C ATOM 17 C PRO A 2 -3.346 0.111 12.651 1.00 1.89 C ATOM 18 O PRO A 2 -2.362 0.122 13.384 1.00 3.66 O ATOM 19 CB PRO A 2 -5.536 -0.115 13.881 1.00 1.31 C ATOM 20 CG PRO A 2 -4.964 -0.393 15.269 1.00 2.90 C ATOM 21 CD PRO A 2 -4.372 -1.791 15.119 1.00 4.02 C ATOM 0 HA PRO A 2 -5.006 -1.079 12.021 1.00 2.00 H new ATOM 0 HB2 PRO A 2 -5.607 0.954 13.678 1.00 1.31 H new ATOM 0 HB3 PRO A 2 -6.538 -0.528 13.765 1.00 1.31 H new ATOM 0 HG2 PRO A 2 -4.206 0.339 15.548 1.00 2.90 H new ATOM 0 HG3 PRO A 2 -5.736 -0.361 16.038 1.00 2.90 H new ATOM 0 HD2 PRO A 2 -3.497 -1.914 15.757 1.00 4.02 H new ATOM 0 HD3 PRO A 2 -5.092 -2.553 15.416 1.00 4.02 H new ATOM 29 N MET A 3 -3.403 0.869 11.563 1.00 0.82 N ATOM 30 CA MET A 3 -2.255 1.599 11.051 1.00 0.56 C ATOM 31 C MET A 3 -2.788 2.716 10.155 1.00 0.61 C ATOM 32 O MET A 3 -4.007 2.883 10.078 1.00 1.06 O ATOM 33 CB MET A 3 -1.344 0.578 10.367 1.00 0.95 C ATOM 34 CG MET A 3 -1.866 0.166 8.993 1.00 0.92 C ATOM 35 SD MET A 3 -0.870 -1.070 8.130 1.00 1.29 S ATOM 36 CE MET A 3 -1.128 -2.564 9.093 1.00 1.74 C ATOM 0 H MET A 3 -4.251 0.994 11.010 1.00 0.82 H new ATOM 0 HA MET A 3 -1.648 2.089 11.812 1.00 0.56 H new ATOM 0 HB2 MET A 3 -0.344 0.999 10.262 1.00 0.95 H new ATOM 0 HB3 MET A 3 -1.253 -0.306 10.999 1.00 0.95 H new ATOM 0 HG2 MET A 3 -2.878 -0.222 9.108 1.00 0.92 H new ATOM 0 HG3 MET A 3 -1.935 1.055 8.367 1.00 0.92 H new ATOM 0 HE1 MET A 3 -0.576 -3.388 8.641 1.00 1.74 H new ATOM 0 HE2 MET A 3 -0.774 -2.406 10.112 1.00 1.74 H new ATOM 0 HE3 MET A 3 -2.191 -2.806 9.112 1.00 1.74 H new ATOM 46 N THR A 4 -1.921 3.472 9.493 1.00 0.44 N ATOM 47 CA THR A 4 -2.333 4.385 8.445 1.00 0.38 C ATOM 48 C THR A 4 -2.167 3.724 7.081 1.00 0.33 C ATOM 49 O THR A 4 -1.393 2.782 6.922 1.00 0.34 O ATOM 50 CB THR A 4 -1.515 5.675 8.527 1.00 0.39 C ATOM 51 OG1 THR A 4 -0.130 5.427 8.431 1.00 0.47 O ATOM 52 CG2 THR A 4 -1.755 6.415 9.838 1.00 0.55 C ATOM 0 H THR A 4 -0.916 3.467 9.670 1.00 0.44 H new ATOM 0 HA THR A 4 -3.386 4.635 8.579 1.00 0.38 H new ATOM 0 HB THR A 4 -1.845 6.284 7.685 1.00 0.39 H new ATOM 0 HG1 THR A 4 0.364 6.246 8.644 1.00 0.47 H new ATOM 0 HG21 THR A 4 -1.156 7.325 9.857 1.00 0.55 H new ATOM 0 HG22 THR A 4 -2.811 6.674 9.922 1.00 0.55 H new ATOM 0 HG23 THR A 4 -1.470 5.776 10.674 1.00 0.55 H new ATOM 60 N CYS A 5 -2.848 4.264 6.076 1.00 0.36 N ATOM 61 CA CYS A 5 -2.540 4.016 4.675 1.00 0.34 C ATOM 62 C CYS A 5 -1.030 4.030 4.443 1.00 0.35 C ATOM 63 O CYS A 5 -0.468 3.103 3.860 1.00 0.41 O ATOM 64 CB CYS A 5 -3.174 5.127 3.842 1.00 0.36 C ATOM 65 SG CYS A 5 -2.571 5.190 2.148 1.00 0.38 S ATOM 0 H CYS A 5 -3.639 4.893 6.215 1.00 0.36 H new ATOM 0 HA CYS A 5 -2.929 3.039 4.390 1.00 0.34 H new ATOM 0 HB2 CYS A 5 -4.255 4.988 3.829 1.00 0.36 H new ATOM 0 HB3 CYS A 5 -2.981 6.086 4.323 1.00 0.36 H new ATOM 70 N GLU A 6 -0.383 5.085 4.939 1.00 0.31 N ATOM 71 CA GLU A 6 1.057 5.206 4.896 1.00 0.30 C ATOM 72 C GLU A 6 1.700 3.994 5.548 1.00 0.31 C ATOM 73 O GLU A 6 2.481 3.333 4.892 1.00 0.37 O ATOM 74 CB GLU A 6 1.491 6.518 5.537 1.00 0.38 C ATOM 75 CG GLU A 6 3.000 6.739 5.450 1.00 0.62 C ATOM 76 CD GLU A 6 3.360 8.168 5.773 1.00 1.71 C ATOM 77 OE1 GLU A 6 2.593 8.820 6.513 1.00 2.75 O ATOM 78 OE2 GLU A 6 4.401 8.632 5.270 1.00 2.71 O ATOM 0 H GLU A 6 -0.852 5.876 5.381 1.00 0.31 H new ATOM 0 HA GLU A 6 1.396 5.230 3.860 1.00 0.30 H new ATOM 0 HB2 GLU A 6 0.977 7.345 5.048 1.00 0.38 H new ATOM 0 HB3 GLU A 6 1.185 6.526 6.583 1.00 0.38 H new ATOM 0 HG2 GLU A 6 3.509 6.067 6.141 1.00 0.62 H new ATOM 0 HG3 GLU A 6 3.350 6.490 4.448 1.00 0.62 H new ATOM 85 N GLN A 7 1.391 3.663 6.799 1.00 0.31 N ATOM 86 CA GLN A 7 2.007 2.511 7.434 1.00 0.35 C ATOM 87 C GLN A 7 1.847 1.237 6.594 1.00 0.41 C ATOM 88 O GLN A 7 2.822 0.510 6.426 1.00 0.44 O ATOM 89 CB GLN A 7 1.519 2.322 8.880 1.00 0.47 C ATOM 90 CG GLN A 7 1.929 3.409 9.889 1.00 0.73 C ATOM 91 CD GLN A 7 3.272 4.042 9.558 1.00 1.10 C ATOM 92 OE1 GLN A 7 4.310 3.442 9.824 1.00 2.77 O ATOM 93 NE2 GLN A 7 3.277 5.220 8.948 1.00 0.71 N ATOM 0 H GLN A 7 0.727 4.171 7.383 1.00 0.31 H new ATOM 0 HA GLN A 7 3.077 2.713 7.490 1.00 0.35 H new ATOM 0 HB2 GLN A 7 0.431 2.260 8.868 1.00 0.47 H new ATOM 0 HB3 GLN A 7 1.889 1.363 9.242 1.00 0.47 H new ATOM 0 HG2 GLN A 7 1.163 4.184 9.913 1.00 0.73 H new ATOM 0 HG3 GLN A 7 1.973 2.974 10.887 1.00 0.73 H new ATOM 0 HE21 GLN A 7 2.396 5.691 8.742 1.00 0.71 H new ATOM 0 HE22 GLN A 7 4.162 5.654 8.685 1.00 0.71 H new ATOM 102 N ALA A 8 0.665 0.949 6.043 1.00 0.46 N ATOM 103 CA ALA A 8 0.496 -0.239 5.201 1.00 0.58 C ATOM 104 C ALA A 8 1.515 -0.223 4.050 1.00 0.53 C ATOM 105 O ALA A 8 2.286 -1.164 3.850 1.00 0.58 O ATOM 106 CB ALA A 8 -0.937 -0.307 4.657 1.00 0.68 C ATOM 0 H ALA A 8 -0.177 1.512 6.162 1.00 0.46 H new ATOM 0 HA ALA A 8 0.674 -1.128 5.806 1.00 0.58 H new ATOM 0 HB1 ALA A 8 -1.048 -1.194 4.034 1.00 0.68 H new ATOM 0 HB2 ALA A 8 -1.640 -0.358 5.489 1.00 0.68 H new ATOM 0 HB3 ALA A 8 -1.143 0.583 4.062 1.00 0.68 H new ATOM 112 N MET A 9 1.521 0.876 3.300 1.00 0.49 N ATOM 113 CA MET A 9 2.356 1.088 2.126 1.00 0.50 C ATOM 114 C MET A 9 3.835 1.056 2.459 1.00 0.36 C ATOM 115 O MET A 9 4.620 0.401 1.783 1.00 0.43 O ATOM 116 CB MET A 9 1.961 2.446 1.559 1.00 0.82 C ATOM 117 CG MET A 9 2.766 2.997 0.378 1.00 1.12 C ATOM 118 SD MET A 9 2.461 4.757 0.046 1.00 0.89 S ATOM 119 CE MET A 9 0.680 4.782 -0.239 1.00 0.72 C ATOM 0 H MET A 9 0.919 1.674 3.504 1.00 0.49 H new ATOM 0 HA MET A 9 2.198 0.287 1.404 1.00 0.50 H new ATOM 0 HB2 MET A 9 0.917 2.388 1.252 1.00 0.82 H new ATOM 0 HB3 MET A 9 2.016 3.174 2.368 1.00 0.82 H new ATOM 0 HG2 MET A 9 3.828 2.852 0.574 1.00 1.12 H new ATOM 0 HG3 MET A 9 2.525 2.421 -0.515 1.00 1.12 H new ATOM 0 HE1 MET A 9 0.374 5.784 -0.541 1.00 0.72 H new ATOM 0 HE2 MET A 9 0.428 4.073 -1.027 1.00 0.72 H new ATOM 0 HE3 MET A 9 0.161 4.505 0.678 1.00 0.72 H new ATOM 129 N ALA A 10 4.205 1.770 3.507 1.00 0.33 N ATOM 130 CA ALA A 10 5.546 1.934 4.011 1.00 0.42 C ATOM 131 C ALA A 10 6.043 0.567 4.469 1.00 0.42 C ATOM 132 O ALA A 10 7.221 0.252 4.324 1.00 0.60 O ATOM 133 CB ALA A 10 5.484 2.943 5.165 1.00 0.42 C ATOM 0 H ALA A 10 3.523 2.285 4.064 1.00 0.33 H new ATOM 0 HA ALA A 10 6.237 2.312 3.257 1.00 0.42 H new ATOM 0 HB1 ALA A 10 6.484 3.092 5.572 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.096 3.893 4.797 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.827 2.562 5.947 1.00 0.42 H new ATOM 139 N SER A 11 5.127 -0.262 4.973 1.00 0.34 N ATOM 140 CA SER A 11 5.439 -1.630 5.343 1.00 0.40 C ATOM 141 C SER A 11 5.351 -2.577 4.146 1.00 0.37 C ATOM 142 O SER A 11 5.592 -3.775 4.320 1.00 0.50 O ATOM 143 CB SER A 11 4.545 -2.077 6.499 1.00 0.60 C ATOM 144 OG SER A 11 4.675 -1.143 7.562 1.00 2.01 O ATOM 0 H SER A 11 4.155 0.001 5.133 1.00 0.34 H new ATOM 0 HA SER A 11 6.474 -1.667 5.683 1.00 0.40 H new ATOM 0 HB2 SER A 11 3.507 -2.136 6.173 1.00 0.60 H new ATOM 0 HB3 SER A 11 4.831 -3.074 6.835 1.00 0.60 H new ATOM 0 HG SER A 11 4.077 -0.383 7.404 1.00 2.01 H new ATOM 150 N CYS A 12 5.000 -2.091 2.946 1.00 0.38 N ATOM 151 CA CYS A 12 5.087 -2.903 1.745 1.00 0.42 C ATOM 152 C CYS A 12 4.011 -3.994 1.768 1.00 0.43 C ATOM 153 O CYS A 12 4.123 -5.024 1.108 1.00 0.61 O ATOM 154 CB CYS A 12 6.492 -3.453 1.494 1.00 0.57 C ATOM 155 SG CYS A 12 6.703 -3.839 -0.231 1.00 1.70 S ATOM 0 H CYS A 12 4.656 -1.143 2.792 1.00 0.38 H new ATOM 0 HA CYS A 12 4.890 -2.257 0.890 1.00 0.42 H new ATOM 0 HB2 CYS A 12 7.238 -2.721 1.804 1.00 0.57 H new ATOM 0 HB3 CYS A 12 6.653 -4.347 2.096 1.00 0.57 H new ATOM 160 N GLU A 13 2.947 -3.753 2.542 1.00 0.43 N ATOM 161 CA GLU A 13 1.911 -4.713 2.860 1.00 0.49 C ATOM 162 C GLU A 13 0.755 -4.516 1.878 1.00 0.35 C ATOM 163 O GLU A 13 -0.141 -3.709 2.127 1.00 0.55 O ATOM 164 CB GLU A 13 1.493 -4.472 4.321 1.00 0.83 C ATOM 165 CG GLU A 13 0.802 -5.684 4.952 1.00 1.65 C ATOM 166 CD GLU A 13 1.801 -6.616 5.593 1.00 1.50 C ATOM 167 OE1 GLU A 13 2.176 -6.342 6.749 1.00 2.10 O ATOM 168 OE2 GLU A 13 2.157 -7.643 4.987 1.00 2.77 O ATOM 0 H GLU A 13 2.788 -2.844 2.976 1.00 0.43 H new ATOM 0 HA GLU A 13 2.250 -5.744 2.764 1.00 0.49 H new ATOM 0 HB2 GLU A 13 2.375 -4.217 4.908 1.00 0.83 H new ATOM 0 HB3 GLU A 13 0.822 -3.614 4.365 1.00 0.83 H new ATOM 0 HG2 GLU A 13 0.085 -5.347 5.700 1.00 1.65 H new ATOM 0 HG3 GLU A 13 0.238 -6.221 4.189 1.00 1.65 H new ATOM 175 N HIS A 14 0.744 -5.238 0.757 1.00 0.27 N ATOM 176 CA HIS A 14 -0.340 -5.083 -0.206 1.00 0.26 C ATOM 177 C HIS A 14 -1.642 -5.572 0.411 1.00 0.25 C ATOM 178 O HIS A 14 -2.712 -5.089 0.059 1.00 0.30 O ATOM 179 CB HIS A 14 -0.039 -5.744 -1.555 1.00 0.30 C ATOM 180 CG HIS A 14 -0.846 -6.971 -1.868 1.00 0.38 C ATOM 181 ND1 HIS A 14 -2.205 -7.005 -2.086 1.00 0.49 N ATOM 182 CD2 HIS A 14 -0.380 -8.249 -1.913 1.00 0.53 C ATOM 183 CE1 HIS A 14 -2.550 -8.290 -2.239 1.00 0.67 C ATOM 184 NE2 HIS A 14 -1.474 -9.091 -2.151 1.00 0.69 N ATOM 0 H HIS A 14 1.457 -5.920 0.499 1.00 0.27 H new ATOM 0 HA HIS A 14 -0.444 -4.022 -0.435 1.00 0.26 H new ATOM 0 HB2 HIS A 14 -0.204 -5.011 -2.344 1.00 0.30 H new ATOM 0 HB3 HIS A 14 1.018 -6.009 -1.582 1.00 0.30 H new ATOM 0 HD2 HIS A 14 0.647 -8.558 -1.788 1.00 0.53 H new ATOM 0 HE1 HIS A 14 -3.558 -8.637 -2.410 1.00 0.67 H new ATOM 0 HE2 HIS A 14 -1.457 -10.107 -2.240 1.00 0.69 H new ATOM 192 N THR A 15 -1.600 -6.578 1.279 1.00 0.31 N ATOM 193 CA THR A 15 -2.845 -7.136 1.767 1.00 0.41 C ATOM 194 C THR A 15 -3.590 -6.090 2.609 1.00 0.42 C ATOM 195 O THR A 15 -4.805 -5.948 2.479 1.00 0.62 O ATOM 196 CB THR A 15 -2.607 -8.476 2.470 1.00 0.61 C ATOM 197 OG1 THR A 15 -1.895 -8.293 3.677 1.00 0.93 O ATOM 198 CG2 THR A 15 -1.849 -9.449 1.561 1.00 0.61 C ATOM 0 H THR A 15 -0.750 -7.007 1.645 1.00 0.31 H new ATOM 0 HA THR A 15 -3.504 -7.374 0.932 1.00 0.41 H new ATOM 0 HB THR A 15 -3.583 -8.903 2.699 1.00 0.61 H new ATOM 0 HG1 THR A 15 -1.756 -9.161 4.110 1.00 0.93 H new ATOM 0 HG21 THR A 15 -1.694 -10.392 2.086 1.00 0.61 H new ATOM 0 HG22 THR A 15 -2.429 -9.629 0.656 1.00 0.61 H new ATOM 0 HG23 THR A 15 -0.883 -9.020 1.293 1.00 0.61 H new ATOM 206 N MET A 16 -2.873 -5.314 3.428 1.00 0.36 N ATOM 207 CA MET A 16 -3.460 -4.242 4.222 1.00 0.36 C ATOM 208 C MET A 16 -3.421 -2.906 3.481 1.00 0.27 C ATOM 209 O MET A 16 -3.741 -1.867 4.053 1.00 0.34 O ATOM 210 CB MET A 16 -2.774 -4.159 5.591 1.00 0.61 C ATOM 211 CG MET A 16 -3.762 -4.520 6.706 1.00 1.11 C ATOM 212 SD MET A 16 -4.312 -6.242 6.798 1.00 1.73 S ATOM 213 CE MET A 16 -2.752 -7.052 7.196 1.00 1.95 C ATOM 0 H MET A 16 -1.866 -5.416 3.556 1.00 0.36 H new ATOM 0 HA MET A 16 -4.512 -4.474 4.387 1.00 0.36 H new ATOM 0 HB2 MET A 16 -1.921 -4.837 5.619 1.00 0.61 H new ATOM 0 HB3 MET A 16 -2.387 -3.153 5.751 1.00 0.61 H new ATOM 0 HG2 MET A 16 -3.304 -4.260 7.660 1.00 1.11 H new ATOM 0 HG3 MET A 16 -4.644 -3.889 6.593 1.00 1.11 H new ATOM 0 HE1 MET A 16 -2.945 -8.077 7.514 1.00 1.95 H new ATOM 0 HE2 MET A 16 -2.111 -7.060 6.314 1.00 1.95 H new ATOM 0 HE3 MET A 16 -2.255 -6.510 8.001 1.00 1.95 H new ATOM 223 N CYS A 17 -3.129 -2.916 2.182 1.00 0.35 N ATOM 224 CA CYS A 17 -3.331 -1.757 1.322 1.00 0.38 C ATOM 225 C CYS A 17 -4.779 -1.259 1.414 1.00 0.39 C ATOM 226 O CYS A 17 -5.052 -0.078 1.222 1.00 0.38 O ATOM 227 CB CYS A 17 -2.937 -2.153 -0.095 1.00 0.59 C ATOM 228 SG CYS A 17 -3.219 -0.989 -1.416 1.00 1.45 S ATOM 0 H CYS A 17 -2.746 -3.728 1.698 1.00 0.35 H new ATOM 0 HA CYS A 17 -2.707 -0.923 1.642 1.00 0.38 H new ATOM 0 HB2 CYS A 17 -1.874 -2.394 -0.088 1.00 0.59 H new ATOM 0 HB3 CYS A 17 -3.471 -3.071 -0.343 1.00 0.59 H new ATOM 233 N GLY A 18 -5.697 -2.138 1.828 1.00 0.53 N ATOM 234 CA GLY A 18 -7.050 -1.802 2.239 1.00 0.56 C ATOM 235 C GLY A 18 -7.173 -0.628 3.220 1.00 0.46 C ATOM 236 O GLY A 18 -8.253 -0.039 3.300 1.00 0.57 O ATOM 0 H GLY A 18 -5.504 -3.138 1.886 1.00 0.53 H new ATOM 0 HA2 GLY A 18 -7.634 -1.571 1.348 1.00 0.56 H new ATOM 0 HA3 GLY A 18 -7.501 -2.683 2.696 1.00 0.56 H new ATOM 240 N TYR A 19 -6.120 -0.274 3.965 1.00 0.37 N ATOM 241 CA TYR A 19 -6.129 0.913 4.812 1.00 0.38 C ATOM 242 C TYR A 19 -6.272 2.165 3.945 1.00 0.40 C ATOM 243 O TYR A 19 -7.019 3.074 4.301 1.00 0.71 O ATOM 244 CB TYR A 19 -4.849 0.993 5.666 1.00 0.35 C ATOM 245 CG TYR A 19 -4.988 0.366 7.039 1.00 0.47 C ATOM 246 CD1 TYR A 19 -5.538 1.125 8.086 1.00 1.22 C ATOM 247 CD2 TYR A 19 -4.741 -1.005 7.235 1.00 0.96 C ATOM 248 CE1 TYR A 19 -5.994 0.485 9.250 1.00 1.66 C ATOM 249 CE2 TYR A 19 -5.173 -1.634 8.417 1.00 1.34 C ATOM 250 CZ TYR A 19 -5.919 -0.909 9.355 1.00 1.53 C ATOM 251 OH TYR A 19 -6.790 -1.561 10.178 1.00 2.23 O ATOM 0 H TYR A 19 -5.247 -0.800 3.995 1.00 0.37 H new ATOM 0 HA TYR A 19 -6.979 0.848 5.491 1.00 0.38 H new ATOM 0 HB2 TYR A 19 -4.036 0.500 5.133 1.00 0.35 H new ATOM 0 HB3 TYR A 19 -4.566 2.039 5.782 1.00 0.35 H new ATOM 0 HD1 TYR A 19 -5.610 2.199 7.996 1.00 1.22 H new ATOM 0 HD2 TYR A 19 -4.220 -1.574 6.479 1.00 0.96 H new ATOM 0 HE1 TYR A 19 -6.402 1.067 10.063 1.00 1.66 H new ATOM 0 HE2 TYR A 19 -4.931 -2.670 8.600 1.00 1.34 H new ATOM 0 HH TYR A 19 -6.614 -2.524 10.143 1.00 2.23 H new ATOM 261 N CYS A 20 -5.560 2.214 2.821 1.00 0.22 N ATOM 262 CA CYS A 20 -5.647 3.286 1.836 1.00 0.26 C ATOM 263 C CYS A 20 -6.953 3.136 1.066 1.00 0.34 C ATOM 264 O CYS A 20 -7.739 2.230 1.341 1.00 0.65 O ATOM 265 CB CYS A 20 -4.497 3.156 0.849 1.00 0.26 C ATOM 266 SG CYS A 20 -2.818 3.240 1.499 1.00 0.28 S ATOM 0 H CYS A 20 -4.889 1.489 2.565 1.00 0.22 H new ATOM 0 HA CYS A 20 -5.603 4.252 2.339 1.00 0.26 H new ATOM 0 HB2 CYS A 20 -4.608 2.204 0.329 1.00 0.26 H new ATOM 0 HB3 CYS A 20 -4.607 3.942 0.102 1.00 0.26 H new ATOM 271 N GLN A 21 -7.202 4.006 0.083 1.00 0.34 N ATOM 272 CA GLN A 21 -8.442 3.971 -0.670 1.00 0.42 C ATOM 273 C GLN A 21 -8.283 4.549 -2.074 1.00 0.50 C ATOM 274 O GLN A 21 -7.473 5.447 -2.283 1.00 0.57 O ATOM 275 CB GLN A 21 -9.537 4.726 0.100 1.00 0.77 C ATOM 276 CG GLN A 21 -9.048 6.014 0.794 1.00 1.59 C ATOM 277 CD GLN A 21 -8.528 5.778 2.213 1.00 2.56 C ATOM 278 OE1 GLN A 21 -9.062 4.952 2.949 1.00 3.17 O ATOM 279 NE2 GLN A 21 -7.510 6.505 2.652 1.00 3.97 N ATOM 0 H GLN A 21 -6.556 4.741 -0.204 1.00 0.34 H new ATOM 0 HA GLN A 21 -8.730 2.926 -0.787 1.00 0.42 H new ATOM 0 HB2 GLN A 21 -10.341 4.981 -0.591 1.00 0.77 H new ATOM 0 HB3 GLN A 21 -9.962 4.060 0.852 1.00 0.77 H new ATOM 0 HG2 GLN A 21 -8.256 6.463 0.195 1.00 1.59 H new ATOM 0 HG3 GLN A 21 -9.867 6.732 0.830 1.00 1.59 H new ATOM 0 HE21 GLN A 21 -7.070 7.190 2.037 1.00 3.97 H new ATOM 0 HE22 GLN A 21 -7.167 6.380 3.604 1.00 3.97 H new ATOM 288 N GLY A 22 -9.063 4.044 -3.029 1.00 0.67 N ATOM 289 CA GLY A 22 -9.117 4.523 -4.404 1.00 0.86 C ATOM 290 C GLY A 22 -7.726 4.739 -5.012 1.00 0.71 C ATOM 291 O GLY A 22 -6.968 3.775 -5.119 1.00 0.85 O ATOM 0 H GLY A 22 -9.696 3.263 -2.857 1.00 0.67 H new ATOM 0 HA2 GLY A 22 -9.667 3.806 -5.013 1.00 0.86 H new ATOM 0 HA3 GLY A 22 -9.672 5.460 -4.436 1.00 0.86 H new ATOM 295 N PRO A 23 -7.344 5.977 -5.366 1.00 0.53 N ATOM 296 CA PRO A 23 -6.037 6.261 -5.937 1.00 0.57 C ATOM 297 C PRO A 23 -4.942 5.794 -4.992 1.00 0.52 C ATOM 298 O PRO A 23 -3.957 5.192 -5.411 1.00 0.63 O ATOM 299 CB PRO A 23 -5.984 7.775 -6.155 1.00 0.61 C ATOM 300 CG PRO A 23 -7.014 8.321 -5.167 1.00 0.57 C ATOM 301 CD PRO A 23 -8.062 7.208 -5.097 1.00 0.48 C ATOM 0 HA PRO A 23 -5.882 5.735 -6.879 1.00 0.57 H new ATOM 0 HB2 PRO A 23 -4.989 8.173 -5.957 1.00 0.61 H new ATOM 0 HB3 PRO A 23 -6.235 8.040 -7.182 1.00 0.61 H new ATOM 0 HG2 PRO A 23 -6.570 8.517 -4.191 1.00 0.57 H new ATOM 0 HG3 PRO A 23 -7.447 9.259 -5.515 1.00 0.57 H new ATOM 0 HD2 PRO A 23 -8.537 7.178 -4.116 1.00 0.48 H new ATOM 0 HD3 PRO A 23 -8.853 7.368 -5.830 1.00 0.48 H new ATOM 309 N LEU A 24 -5.126 6.057 -3.703 1.00 0.38 N ATOM 310 CA LEU A 24 -4.227 5.625 -2.669 1.00 0.29 C ATOM 311 C LEU A 24 -4.218 4.108 -2.515 1.00 0.22 C ATOM 312 O LEU A 24 -3.171 3.570 -2.184 1.00 0.27 O ATOM 313 CB LEU A 24 -4.534 6.363 -1.369 1.00 0.26 C ATOM 314 CG LEU A 24 -3.846 7.725 -1.352 1.00 0.37 C ATOM 315 CD1 LEU A 24 -4.273 8.433 -0.080 1.00 0.46 C ATOM 316 CD2 LEU A 24 -2.325 7.570 -1.335 1.00 0.42 C ATOM 0 H LEU A 24 -5.924 6.588 -3.353 1.00 0.38 H new ATOM 0 HA LEU A 24 -3.209 5.886 -2.958 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -5.611 6.492 -1.263 1.00 0.26 H new ATOM 0 HB3 LEU A 24 -4.199 5.769 -0.519 1.00 0.26 H new ATOM 0 HG LEU A 24 -4.125 8.286 -2.244 1.00 0.37 H new ATOM 0 HD11 LEU A 24 -3.799 9.414 -0.033 1.00 0.46 H new ATOM 0 HD12 LEU A 24 -5.356 8.553 -0.076 1.00 0.46 H new ATOM 0 HD13 LEU A 24 -3.970 7.842 0.784 1.00 0.46 H new ATOM 0 HD21 LEU A 24 -1.859 8.555 -1.323 1.00 0.42 H new ATOM 0 HD22 LEU A 24 -2.026 7.016 -0.445 1.00 0.42 H new ATOM 0 HD23 LEU A 24 -2.005 7.028 -2.225 1.00 0.42 H new ATOM 328 N TYR A 25 -5.335 3.411 -2.748 1.00 0.21 N ATOM 329 CA TYR A 25 -5.329 1.949 -2.784 1.00 0.18 C ATOM 330 C TYR A 25 -4.449 1.503 -3.942 1.00 0.17 C ATOM 331 O TYR A 25 -3.463 0.804 -3.745 1.00 0.18 O ATOM 332 CB TYR A 25 -6.741 1.366 -2.909 1.00 0.22 C ATOM 333 CG TYR A 25 -6.778 -0.149 -2.860 1.00 0.28 C ATOM 334 CD1 TYR A 25 -6.609 -0.907 -4.037 1.00 1.58 C ATOM 335 CD2 TYR A 25 -6.948 -0.804 -1.626 1.00 1.99 C ATOM 336 CE1 TYR A 25 -6.610 -2.313 -3.977 1.00 1.48 C ATOM 337 CE2 TYR A 25 -6.984 -2.208 -1.577 1.00 2.13 C ATOM 338 CZ TYR A 25 -6.802 -2.960 -2.747 1.00 0.68 C ATOM 339 OH TYR A 25 -6.973 -4.310 -2.683 1.00 0.98 O ATOM 0 H TYR A 25 -6.248 3.834 -2.913 1.00 0.21 H new ATOM 0 HA TYR A 25 -4.930 1.573 -1.842 1.00 0.18 H new ATOM 0 HB2 TYR A 25 -7.361 1.763 -2.105 1.00 0.22 H new ATOM 0 HB3 TYR A 25 -7.182 1.702 -3.847 1.00 0.22 H new ATOM 0 HD1 TYR A 25 -6.479 -0.408 -4.986 1.00 1.58 H new ATOM 0 HD2 TYR A 25 -7.051 -0.228 -0.718 1.00 1.99 H new ATOM 0 HE1 TYR A 25 -6.463 -2.893 -4.876 1.00 1.48 H new ATOM 0 HE2 TYR A 25 -7.152 -2.710 -0.635 1.00 2.13 H new ATOM 0 HH TYR A 25 -7.091 -4.581 -1.749 1.00 0.98 H new ATOM 349 N MET A 26 -4.767 1.917 -5.166 1.00 0.19 N ATOM 350 CA MET A 26 -3.948 1.555 -6.298 1.00 0.21 C ATOM 351 C MET A 26 -2.494 1.948 -6.060 1.00 0.18 C ATOM 352 O MET A 26 -1.598 1.227 -6.488 1.00 0.20 O ATOM 353 CB MET A 26 -4.510 2.188 -7.570 1.00 0.40 C ATOM 354 CG MET A 26 -5.565 1.290 -8.229 1.00 0.78 C ATOM 355 SD MET A 26 -5.359 1.096 -10.015 1.00 2.23 S ATOM 356 CE MET A 26 -6.327 -0.394 -10.304 1.00 2.23 C ATOM 0 H MET A 26 -5.577 2.496 -5.388 1.00 0.19 H new ATOM 0 HA MET A 26 -3.969 0.473 -6.425 1.00 0.21 H new ATOM 0 HB2 MET A 26 -4.952 3.155 -7.331 1.00 0.40 H new ATOM 0 HB3 MET A 26 -3.699 2.374 -8.274 1.00 0.40 H new ATOM 0 HG2 MET A 26 -5.532 0.306 -7.761 1.00 0.78 H new ATOM 0 HG3 MET A 26 -6.554 1.704 -8.031 1.00 0.78 H new ATOM 0 HE1 MET A 26 -6.299 -0.646 -11.364 1.00 2.23 H new ATOM 0 HE2 MET A 26 -5.910 -1.217 -9.724 1.00 2.23 H new ATOM 0 HE3 MET A 26 -7.359 -0.222 -9.999 1.00 2.23 H new ATOM 366 N THR A 27 -2.248 3.051 -5.364 1.00 0.22 N ATOM 367 CA THR A 27 -0.903 3.556 -5.221 1.00 0.23 C ATOM 368 C THR A 27 -0.177 2.647 -4.236 1.00 0.23 C ATOM 369 O THR A 27 0.912 2.148 -4.524 1.00 0.26 O ATOM 370 CB THR A 27 -0.953 5.012 -4.771 1.00 0.32 C ATOM 371 OG1 THR A 27 -1.150 5.804 -5.922 1.00 0.40 O ATOM 372 CG2 THR A 27 0.363 5.487 -4.153 1.00 0.33 C ATOM 0 H THR A 27 -2.964 3.606 -4.894 1.00 0.22 H new ATOM 0 HA THR A 27 -0.356 3.546 -6.164 1.00 0.23 H new ATOM 0 HB THR A 27 -1.745 5.099 -4.028 1.00 0.32 H new ATOM 0 HG1 THR A 27 -2.106 5.844 -6.132 1.00 0.40 H new ATOM 0 HG21 THR A 27 0.268 6.530 -3.852 1.00 0.33 H new ATOM 0 HG22 THR A 27 0.596 4.877 -3.280 1.00 0.33 H new ATOM 0 HG23 THR A 27 1.164 5.393 -4.886 1.00 0.33 H new ATOM 380 N CYS A 28 -0.791 2.391 -3.079 1.00 0.25 N ATOM 381 CA CYS A 28 -0.247 1.417 -2.162 1.00 0.30 C ATOM 382 C CYS A 28 -0.057 0.086 -2.840 1.00 0.29 C ATOM 383 O CYS A 28 0.955 -0.537 -2.563 1.00 0.32 O ATOM 384 CB CYS A 28 -0.983 1.297 -0.830 1.00 0.35 C ATOM 385 SG CYS A 28 -2.709 0.866 -0.685 1.00 1.19 S ATOM 0 H CYS A 28 -1.651 2.842 -2.768 1.00 0.25 H new ATOM 0 HA CYS A 28 0.732 1.802 -1.878 1.00 0.30 H new ATOM 0 HB2 CYS A 28 -0.434 0.561 -0.243 1.00 0.35 H new ATOM 0 HB3 CYS A 28 -0.865 2.257 -0.328 1.00 0.35 H new ATOM 390 N ILE A 29 -0.920 -0.335 -3.765 1.00 0.25 N ATOM 391 CA ILE A 29 -0.686 -1.572 -4.462 1.00 0.24 C ATOM 392 C ILE A 29 0.605 -1.442 -5.250 1.00 0.21 C ATOM 393 O ILE A 29 1.564 -2.161 -4.998 1.00 0.21 O ATOM 394 CB ILE A 29 -1.868 -2.006 -5.338 1.00 0.27 C ATOM 395 CG1 ILE A 29 -3.080 -2.480 -4.527 1.00 0.33 C ATOM 396 CG2 ILE A 29 -1.417 -3.149 -6.245 1.00 0.27 C ATOM 397 CD1 ILE A 29 -2.773 -3.654 -3.586 1.00 0.26 C ATOM 0 H ILE A 29 -1.769 0.161 -4.036 1.00 0.25 H new ATOM 0 HA ILE A 29 -0.586 -2.373 -3.729 1.00 0.24 H new ATOM 0 HB ILE A 29 -2.179 -1.131 -5.909 1.00 0.27 H new ATOM 0 HG12 ILE A 29 -3.462 -1.645 -3.939 1.00 0.33 H new ATOM 0 HG13 ILE A 29 -3.873 -2.775 -5.214 1.00 0.33 H new ATOM 0 HG21 ILE A 29 -2.250 -3.466 -6.873 1.00 0.27 H new ATOM 0 HG22 ILE A 29 -0.595 -2.810 -6.876 1.00 0.27 H new ATOM 0 HG23 ILE A 29 -1.083 -3.988 -5.634 1.00 0.27 H new ATOM 0 HD11 ILE A 29 -3.678 -3.934 -3.046 1.00 0.26 H new ATOM 0 HD12 ILE A 29 -2.420 -4.505 -4.169 1.00 0.26 H new ATOM 0 HD13 ILE A 29 -2.003 -3.358 -2.874 1.00 0.26 H new ATOM 409 N GLY A 30 0.608 -0.483 -6.169 1.00 0.23 N ATOM 410 CA GLY A 30 1.723 -0.137 -7.023 1.00 0.26 C ATOM 411 C GLY A 30 3.040 -0.181 -6.262 1.00 0.31 C ATOM 412 O GLY A 30 4.034 -0.653 -6.798 1.00 0.58 O ATOM 0 H GLY A 30 -0.211 0.099 -6.342 1.00 0.23 H new ATOM 0 HA2 GLY A 30 1.765 -0.827 -7.866 1.00 0.26 H new ATOM 0 HA3 GLY A 30 1.572 0.861 -7.435 1.00 0.26 H new ATOM 416 N ILE A 31 3.062 0.286 -5.017 1.00 0.26 N ATOM 417 CA ILE A 31 4.257 0.265 -4.186 1.00 0.30 C ATOM 418 C ILE A 31 4.465 -1.136 -3.607 1.00 0.31 C ATOM 419 O ILE A 31 5.485 -1.770 -3.845 1.00 0.41 O ATOM 420 CB ILE A 31 4.102 1.362 -3.116 1.00 0.32 C ATOM 421 CG1 ILE A 31 4.542 2.681 -3.770 1.00 0.38 C ATOM 422 CG2 ILE A 31 4.968 1.101 -1.874 1.00 0.36 C ATOM 423 CD1 ILE A 31 4.035 3.910 -3.017 1.00 0.39 C ATOM 0 H ILE A 31 2.247 0.691 -4.556 1.00 0.26 H new ATOM 0 HA ILE A 31 5.157 0.481 -4.761 1.00 0.30 H new ATOM 0 HB ILE A 31 3.067 1.388 -2.776 1.00 0.32 H new ATOM 0 HG12 ILE A 31 5.630 2.713 -3.818 1.00 0.38 H new ATOM 0 HG13 ILE A 31 4.177 2.713 -4.796 1.00 0.38 H new ATOM 0 HG21 ILE A 31 4.820 1.904 -1.152 1.00 0.36 H new ATOM 0 HG22 ILE A 31 4.681 0.151 -1.423 1.00 0.36 H new ATOM 0 HG23 ILE A 31 6.018 1.062 -2.164 1.00 0.36 H new ATOM 0 HD11 ILE A 31 4.376 4.813 -3.523 1.00 0.39 H new ATOM 0 HD12 ILE A 31 2.945 3.897 -2.992 1.00 0.39 H new ATOM 0 HD13 ILE A 31 4.422 3.898 -1.998 1.00 0.39 H new ATOM 435 N THR A 32 3.517 -1.622 -2.818 1.00 0.26 N ATOM 436 CA THR A 32 3.688 -2.817 -2.005 1.00 0.25 C ATOM 437 C THR A 32 3.982 -4.054 -2.855 1.00 0.29 C ATOM 438 O THR A 32 4.792 -4.913 -2.495 1.00 0.42 O ATOM 439 CB THR A 32 2.438 -3.025 -1.151 1.00 0.25 C ATOM 440 OG1 THR A 32 1.301 -3.105 -1.980 1.00 0.29 O ATOM 441 CG2 THR A 32 2.259 -1.857 -0.169 1.00 0.30 C ATOM 0 H THR A 32 2.597 -1.192 -2.724 1.00 0.26 H new ATOM 0 HA THR A 32 4.553 -2.673 -1.358 1.00 0.25 H new ATOM 0 HB THR A 32 2.554 -3.952 -0.590 1.00 0.25 H new ATOM 0 HG1 THR A 32 0.918 -2.211 -2.097 1.00 0.29 H new ATOM 0 HG21 THR A 32 1.364 -2.021 0.432 1.00 0.30 H new ATOM 0 HG22 THR A 32 3.129 -1.795 0.485 1.00 0.30 H new ATOM 0 HG23 THR A 32 2.157 -0.926 -0.726 1.00 0.30 H new ATOM 449 N THR A 33 3.295 -4.158 -3.988 1.00 0.27 N ATOM 450 CA THR A 33 3.434 -5.272 -4.894 1.00 0.31 C ATOM 451 C THR A 33 4.682 -5.080 -5.766 1.00 0.40 C ATOM 452 O THR A 33 5.018 -5.976 -6.539 1.00 0.54 O ATOM 453 CB THR A 33 2.104 -5.479 -5.659 1.00 0.25 C ATOM 454 OG1 THR A 33 1.788 -4.464 -6.602 1.00 0.25 O ATOM 455 CG2 THR A 33 0.943 -5.605 -4.681 1.00 0.26 C ATOM 0 H THR A 33 2.621 -3.458 -4.298 1.00 0.27 H new ATOM 0 HA THR A 33 3.608 -6.207 -4.362 1.00 0.31 H new ATOM 0 HB THR A 33 2.255 -6.398 -6.226 1.00 0.25 H new ATOM 0 HG1 THR A 33 1.701 -3.604 -6.140 1.00 0.25 H new ATOM 0 HG21 THR A 33 0.015 -5.750 -5.234 1.00 0.26 H new ATOM 0 HG22 THR A 33 1.111 -6.459 -4.025 1.00 0.26 H new ATOM 0 HG23 THR A 33 0.871 -4.696 -4.083 1.00 0.26 H new ATOM 463 N ASP A 34 5.386 -3.944 -5.676 1.00 0.37 N ATOM 464 CA ASP A 34 6.554 -3.722 -6.529 1.00 0.44 C ATOM 465 C ASP A 34 7.728 -4.563 -6.038 1.00 0.38 C ATOM 466 O ASP A 34 8.013 -4.530 -4.841 1.00 0.36 O ATOM 467 CB ASP A 34 6.980 -2.248 -6.508 1.00 0.59 C ATOM 468 CG ASP A 34 7.772 -1.871 -7.739 1.00 1.13 C ATOM 469 OD1 ASP A 34 8.725 -2.583 -8.103 1.00 2.26 O ATOM 470 OD2 ASP A 34 7.387 -0.872 -8.380 1.00 2.03 O ATOM 0 H ASP A 34 5.171 -3.181 -5.034 1.00 0.37 H new ATOM 0 HA ASP A 34 6.279 -4.007 -7.544 1.00 0.44 H new ATOM 0 HB2 ASP A 34 6.095 -1.616 -6.438 1.00 0.59 H new ATOM 0 HB3 ASP A 34 7.580 -2.056 -5.618 1.00 0.59 H new ATOM 475 N PRO A 35 8.448 -5.296 -6.897 1.00 0.56 N ATOM 476 CA PRO A 35 9.721 -5.871 -6.500 1.00 0.63 C ATOM 477 C PRO A 35 10.626 -4.810 -5.861 1.00 0.63 C ATOM 478 O PRO A 35 11.255 -5.076 -4.840 1.00 0.95 O ATOM 479 CB PRO A 35 10.331 -6.497 -7.759 1.00 0.80 C ATOM 480 CG PRO A 35 9.480 -5.989 -8.926 1.00 0.92 C ATOM 481 CD PRO A 35 8.158 -5.541 -8.298 1.00 0.86 C ATOM 0 HA PRO A 35 9.595 -6.637 -5.735 1.00 0.63 H new ATOM 0 HB2 PRO A 35 11.374 -6.203 -7.877 1.00 0.80 H new ATOM 0 HB3 PRO A 35 10.311 -7.585 -7.704 1.00 0.80 H new ATOM 0 HG2 PRO A 35 9.971 -5.163 -9.440 1.00 0.92 H new ATOM 0 HG3 PRO A 35 9.318 -6.773 -9.665 1.00 0.92 H new ATOM 0 HD2 PRO A 35 7.781 -4.640 -8.782 1.00 0.86 H new ATOM 0 HD3 PRO A 35 7.392 -6.308 -8.410 1.00 0.86 H new ATOM 489 N GLU A 36 10.655 -3.590 -6.401 1.00 0.65 N ATOM 490 CA GLU A 36 11.573 -2.538 -5.989 1.00 0.89 C ATOM 491 C GLU A 36 11.197 -1.859 -4.657 1.00 0.99 C ATOM 492 O GLU A 36 11.764 -0.820 -4.309 1.00 1.48 O ATOM 493 CB GLU A 36 11.674 -1.528 -7.144 1.00 1.20 C ATOM 494 CG GLU A 36 13.078 -0.926 -7.201 1.00 1.79 C ATOM 495 CD GLU A 36 13.377 -0.276 -8.530 1.00 2.21 C ATOM 496 OE1 GLU A 36 13.302 -0.986 -9.553 1.00 3.32 O ATOM 497 OE2 GLU A 36 13.809 0.894 -8.540 1.00 2.53 O ATOM 0 H GLU A 36 10.026 -3.305 -7.152 1.00 0.65 H new ATOM 0 HA GLU A 36 12.545 -2.988 -5.785 1.00 0.89 H new ATOM 0 HB2 GLU A 36 11.444 -2.021 -8.088 1.00 1.20 H new ATOM 0 HB3 GLU A 36 10.937 -0.737 -7.010 1.00 1.20 H new ATOM 0 HG2 GLU A 36 13.185 -0.187 -6.407 1.00 1.79 H new ATOM 0 HG3 GLU A 36 13.813 -1.708 -7.010 1.00 1.79 H new ATOM 504 N CYS A 37 10.234 -2.414 -3.921 1.00 0.72 N ATOM 505 CA CYS A 37 9.658 -1.851 -2.696 1.00 0.93 C ATOM 506 C CYS A 37 10.657 -1.781 -1.535 1.00 1.25 C ATOM 507 O CYS A 37 10.580 -2.550 -0.576 1.00 1.58 O ATOM 508 CB CYS A 37 8.456 -2.691 -2.275 1.00 0.82 C ATOM 509 SG CYS A 37 7.454 -2.033 -0.953 1.00 1.48 S ATOM 0 H CYS A 37 9.814 -3.309 -4.172 1.00 0.72 H new ATOM 0 HA CYS A 37 9.362 -0.827 -2.924 1.00 0.93 H new ATOM 0 HB2 CYS A 37 7.819 -2.837 -3.147 1.00 0.82 H new ATOM 0 HB3 CYS A 37 8.815 -3.675 -1.974 1.00 0.82 H new ATOM 514 N GLY A 38 11.627 -0.876 -1.614 1.00 1.55 N ATOM 515 CA GLY A 38 12.732 -0.840 -0.669 1.00 1.88 C ATOM 516 C GLY A 38 13.559 -2.117 -0.800 1.00 1.57 C ATOM 517 O GLY A 38 13.841 -2.804 0.182 1.00 1.80 O ATOM 0 H GLY A 38 11.668 -0.152 -2.331 1.00 1.55 H new ATOM 0 HA2 GLY A 38 13.358 0.032 -0.859 1.00 1.88 H new ATOM 0 HA3 GLY A 38 12.351 -0.744 0.348 1.00 1.88 H new ATOM 521 N LEU A 39 13.942 -2.457 -2.028 1.00 1.29 N ATOM 522 CA LEU A 39 14.860 -3.553 -2.304 1.00 1.28 C ATOM 523 C LEU A 39 16.248 -3.227 -1.732 1.00 1.67 C ATOM 524 O LEU A 39 16.735 -2.126 -2.002 1.00 2.06 O ATOM 525 CB LEU A 39 14.913 -3.763 -3.824 1.00 1.50 C ATOM 526 CG LEU A 39 15.352 -5.161 -4.286 1.00 1.79 C ATOM 527 CD1 LEU A 39 14.409 -6.302 -3.881 1.00 2.40 C ATOM 528 CD2 LEU A 39 15.444 -5.137 -5.817 1.00 3.13 C ATOM 0 H LEU A 39 13.619 -1.973 -2.866 1.00 1.29 H new ATOM 0 HA LEU A 39 14.519 -4.473 -1.829 1.00 1.28 H new ATOM 0 HB2 LEU A 39 13.925 -3.557 -4.236 1.00 1.50 H new ATOM 0 HB3 LEU A 39 15.595 -3.028 -4.251 1.00 1.50 H new ATOM 0 HG LEU A 39 16.303 -5.367 -3.795 1.00 1.79 H new ATOM 0 HD11 LEU A 39 14.803 -7.248 -4.252 1.00 2.40 H new ATOM 0 HD12 LEU A 39 14.332 -6.342 -2.794 1.00 2.40 H new ATOM 0 HD13 LEU A 39 13.422 -6.127 -4.309 1.00 2.40 H new ATOM 0 HD21 LEU A 39 15.754 -6.117 -6.178 1.00 3.13 H new ATOM 0 HD22 LEU A 39 14.469 -4.888 -6.236 1.00 3.13 H new ATOM 0 HD23 LEU A 39 16.174 -4.389 -6.126 1.00 3.13 H new ATOM 540 N PRO A 40 16.876 -4.117 -0.949 1.00 1.98 N ATOM 541 CA PRO A 40 18.215 -3.884 -0.437 1.00 2.59 C ATOM 542 C PRO A 40 19.231 -3.867 -1.579 1.00 2.98 C ATOM 543 O PRO A 40 18.883 -4.130 -2.727 1.00 3.71 O ATOM 544 CB PRO A 40 18.482 -5.019 0.558 1.00 3.00 C ATOM 545 CG PRO A 40 17.573 -6.152 0.076 1.00 2.83 C ATOM 546 CD PRO A 40 16.380 -5.419 -0.537 1.00 2.20 C ATOM 547 OXT PRO A 40 20.399 -3.576 -1.346 1.00 3.58 O ATOM 0 HA PRO A 40 18.306 -2.915 0.054 1.00 2.59 H new ATOM 0 HB2 PRO A 40 19.530 -5.318 0.552 1.00 3.00 H new ATOM 0 HB3 PRO A 40 18.242 -4.721 1.578 1.00 3.00 H new ATOM 0 HG2 PRO A 40 18.075 -6.784 -0.657 1.00 2.83 H new ATOM 0 HG3 PRO A 40 17.267 -6.798 0.899 1.00 2.83 H new ATOM 0 HD2 PRO A 40 15.979 -5.970 -1.387 1.00 2.20 H new ATOM 0 HD3 PRO A 40 15.571 -5.317 0.187 1.00 2.20 H new TER 555 PRO A 40