USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=14 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 3 MET CE :methyl -158:sc= -0.0684 (180deg=-0.586) USER MOD Set 1.2: A 11 SER OG : rot -79:sc= 1.11 USER MOD Set 2.1: A 4 THR OG1 : rot -129:sc= 1.13 USER MOD Set 2.2: A 7 GLN : amide:sc= -0.43 K(o=0.7,f=-1.2) USER MOD Single : A 1 ASP N :NH3+ 162:sc= 0.307 (180deg=0.213) USER MOD Single : A 9 MET CE :methyl 164:sc= -0.577 (180deg=-0.772) USER MOD Single : A 14 HIS : no HE2:sc= -0.939 K(o=-0.94,f=-2.4!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 16 MET CE :methyl -165:sc= -0.0158 (180deg=-0.269) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.656 K(o=-0.66,f=-1.8) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 179:sc= 0 (180deg=-0.00172) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -82:sc= 0.933 USER MOD Single : A 33 THR OG1 : rot -59:sc= 0.839 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.437 1.712 10.348 1.00 5.49 N ATOM 2 CA ASP A 1 -8.842 0.478 10.893 1.00 4.39 C ATOM 3 C ASP A 1 -7.587 0.865 11.665 1.00 3.13 C ATOM 4 O ASP A 1 -7.174 2.019 11.541 1.00 3.43 O ATOM 5 CB ASP A 1 -8.520 -0.513 9.763 1.00 5.40 C ATOM 6 CG ASP A 1 -9.755 -1.144 9.174 1.00 6.48 C ATOM 7 OD1 ASP A 1 -10.811 -0.477 9.154 1.00 6.97 O ATOM 8 OD2 ASP A 1 -9.687 -2.313 8.753 1.00 7.30 O ATOM 0 H1 ASP A 1 -10.098 1.470 9.582 1.00 5.49 H new ATOM 0 H2 ASP A 1 -9.949 2.213 11.102 1.00 5.49 H new ATOM 0 H3 ASP A 1 -8.684 2.325 9.975 1.00 5.49 H new ATOM 0 HA ASP A 1 -9.545 -0.020 11.561 1.00 4.39 H new ATOM 0 HB2 ASP A 1 -7.971 0.005 8.976 1.00 5.40 H new ATOM 0 HB3 ASP A 1 -7.865 -1.295 10.147 1.00 5.40 H new ATOM 15 N PRO A 2 -6.978 -0.029 12.462 1.00 2.08 N ATOM 16 CA PRO A 2 -5.602 0.174 12.888 1.00 1.23 C ATOM 17 C PRO A 2 -4.716 0.466 11.681 1.00 1.26 C ATOM 18 O PRO A 2 -5.040 0.016 10.583 1.00 2.32 O ATOM 19 CB PRO A 2 -5.165 -1.145 13.535 1.00 1.59 C ATOM 20 CG PRO A 2 -6.113 -2.171 12.917 1.00 2.27 C ATOM 21 CD PRO A 2 -7.409 -1.373 12.820 1.00 2.33 C ATOM 0 HA PRO A 2 -5.519 1.015 13.576 1.00 1.23 H new ATOM 0 HB2 PRO A 2 -4.123 -1.376 13.314 1.00 1.59 H new ATOM 0 HB3 PRO A 2 -5.260 -1.112 14.620 1.00 1.59 H new ATOM 0 HG2 PRO A 2 -5.768 -2.512 11.941 1.00 2.27 H new ATOM 0 HG3 PRO A 2 -6.223 -3.056 13.543 1.00 2.27 H new ATOM 0 HD2 PRO A 2 -8.078 -1.790 12.067 1.00 2.33 H new ATOM 0 HD3 PRO A 2 -7.951 -1.378 13.766 1.00 2.33 H new ATOM 29 N MET A 3 -3.594 1.152 11.920 1.00 0.73 N ATOM 30 CA MET A 3 -2.520 1.333 10.955 1.00 0.57 C ATOM 31 C MET A 3 -2.958 2.211 9.777 1.00 0.59 C ATOM 32 O MET A 3 -4.112 2.233 9.345 1.00 0.94 O ATOM 33 CB MET A 3 -1.990 -0.052 10.577 1.00 0.85 C ATOM 34 CG MET A 3 -0.754 -0.088 9.688 1.00 1.06 C ATOM 35 SD MET A 3 -0.149 -1.790 9.492 1.00 1.54 S ATOM 36 CE MET A 3 0.694 -1.733 7.903 1.00 1.53 C ATOM 0 H MET A 3 -3.409 1.606 12.814 1.00 0.73 H new ATOM 0 HA MET A 3 -1.690 1.893 11.387 1.00 0.57 H new ATOM 0 HB2 MET A 3 -1.765 -0.593 11.496 1.00 0.85 H new ATOM 0 HB3 MET A 3 -2.788 -0.597 10.073 1.00 0.85 H new ATOM 0 HG2 MET A 3 -0.991 0.333 8.711 1.00 1.06 H new ATOM 0 HG3 MET A 3 0.029 0.534 10.122 1.00 1.06 H new ATOM 0 HE1 MET A 3 0.760 -2.740 7.490 1.00 1.53 H new ATOM 0 HE2 MET A 3 0.135 -1.096 7.217 1.00 1.53 H new ATOM 0 HE3 MET A 3 1.697 -1.329 8.038 1.00 1.53 H new ATOM 46 N THR A 4 -2.036 3.040 9.305 1.00 0.49 N ATOM 47 CA THR A 4 -2.354 4.040 8.315 1.00 0.44 C ATOM 48 C THR A 4 -2.191 3.484 6.904 1.00 0.37 C ATOM 49 O THR A 4 -1.503 2.491 6.667 1.00 0.36 O ATOM 50 CB THR A 4 -1.488 5.280 8.550 1.00 0.47 C ATOM 51 OG1 THR A 4 -0.133 4.924 8.460 1.00 0.55 O ATOM 52 CG2 THR A 4 -1.734 5.906 9.925 1.00 0.61 C ATOM 0 H THR A 4 -1.059 3.033 9.599 1.00 0.49 H new ATOM 0 HA THR A 4 -3.400 4.330 8.415 1.00 0.44 H new ATOM 0 HB THR A 4 -1.755 6.013 7.788 1.00 0.47 H new ATOM 0 HG1 THR A 4 0.345 5.252 9.250 1.00 0.55 H new ATOM 0 HG21 THR A 4 -1.097 6.782 10.045 1.00 0.61 H new ATOM 0 HG22 THR A 4 -2.779 6.203 10.008 1.00 0.61 H new ATOM 0 HG23 THR A 4 -1.501 5.179 10.703 1.00 0.61 H new ATOM 60 N CYS A 5 -2.804 4.184 5.955 1.00 0.35 N ATOM 61 CA CYS A 5 -2.534 4.068 4.536 1.00 0.28 C ATOM 62 C CYS A 5 -1.031 4.111 4.278 1.00 0.26 C ATOM 63 O CYS A 5 -0.488 3.239 3.603 1.00 0.28 O ATOM 64 CB CYS A 5 -3.228 5.219 3.806 1.00 0.33 C ATOM 65 SG CYS A 5 -2.692 5.416 2.100 1.00 0.42 S ATOM 0 H CYS A 5 -3.528 4.871 6.166 1.00 0.35 H new ATOM 0 HA CYS A 5 -2.916 3.116 4.168 1.00 0.28 H new ATOM 0 HB2 CYS A 5 -4.305 5.052 3.823 1.00 0.33 H new ATOM 0 HB3 CYS A 5 -3.041 6.147 4.347 1.00 0.33 H new ATOM 70 N GLU A 6 -0.361 5.111 4.854 1.00 0.27 N ATOM 71 CA GLU A 6 1.083 5.213 4.744 1.00 0.28 C ATOM 72 C GLU A 6 1.710 3.932 5.259 1.00 0.26 C ATOM 73 O GLU A 6 2.508 3.326 4.564 1.00 0.28 O ATOM 74 CB GLU A 6 1.595 6.411 5.535 1.00 0.34 C ATOM 75 CG GLU A 6 3.111 6.589 5.451 1.00 0.59 C ATOM 76 CD GLU A 6 3.498 7.931 6.020 1.00 1.66 C ATOM 77 OE1 GLU A 6 3.391 8.088 7.257 1.00 2.89 O ATOM 78 OE2 GLU A 6 3.929 8.788 5.222 1.00 2.35 O ATOM 0 H GLU A 6 -0.799 5.855 5.397 1.00 0.27 H new ATOM 0 HA GLU A 6 1.357 5.357 3.699 1.00 0.28 H new ATOM 0 HB2 GLU A 6 1.109 7.315 5.167 1.00 0.34 H new ATOM 0 HB3 GLU A 6 1.307 6.297 6.580 1.00 0.34 H new ATOM 0 HG2 GLU A 6 3.611 5.792 6.001 1.00 0.59 H new ATOM 0 HG3 GLU A 6 3.439 6.515 4.414 1.00 0.59 H new ATOM 85 N GLN A 7 1.361 3.508 6.470 1.00 0.27 N ATOM 86 CA GLN A 7 1.934 2.304 7.033 1.00 0.29 C ATOM 87 C GLN A 7 1.747 1.109 6.099 1.00 0.30 C ATOM 88 O GLN A 7 2.702 0.369 5.897 1.00 0.33 O ATOM 89 CB GLN A 7 1.421 2.060 8.450 1.00 0.30 C ATOM 90 CG GLN A 7 2.281 2.717 9.536 1.00 0.60 C ATOM 91 CD GLN A 7 2.542 4.221 9.395 1.00 0.79 C ATOM 92 OE1 GLN A 7 1.985 5.021 10.141 1.00 1.89 O ATOM 93 NE2 GLN A 7 3.386 4.661 8.469 1.00 0.92 N ATOM 0 H GLN A 7 0.688 3.982 7.072 1.00 0.27 H new ATOM 0 HA GLN A 7 3.011 2.443 7.124 1.00 0.29 H new ATOM 0 HB2 GLN A 7 0.401 2.437 8.528 1.00 0.30 H new ATOM 0 HB3 GLN A 7 1.379 0.986 8.632 1.00 0.30 H new ATOM 0 HG2 GLN A 7 1.802 2.544 10.500 1.00 0.60 H new ATOM 0 HG3 GLN A 7 3.244 2.206 9.563 1.00 0.60 H new ATOM 0 HE21 GLN A 7 3.851 4.000 7.847 1.00 0.92 H new ATOM 0 HE22 GLN A 7 3.569 5.660 8.380 1.00 0.92 H new ATOM 102 N ALA A 8 0.575 0.916 5.493 1.00 0.31 N ATOM 103 CA ALA A 8 0.421 -0.145 4.500 1.00 0.36 C ATOM 104 C ALA A 8 1.499 -0.031 3.414 1.00 0.35 C ATOM 105 O ALA A 8 2.198 -1.005 3.137 1.00 0.40 O ATOM 106 CB ALA A 8 -0.989 -0.163 3.913 1.00 0.40 C ATOM 0 H ALA A 8 -0.265 1.468 5.668 1.00 0.31 H new ATOM 0 HA ALA A 8 0.561 -1.103 5.001 1.00 0.36 H new ATOM 0 HB1 ALA A 8 -1.067 -0.964 3.178 1.00 0.40 H new ATOM 0 HB2 ALA A 8 -1.713 -0.330 4.711 1.00 0.40 H new ATOM 0 HB3 ALA A 8 -1.195 0.793 3.431 1.00 0.40 H new ATOM 112 N MET A 9 1.689 1.160 2.837 1.00 0.30 N ATOM 113 CA MET A 9 2.741 1.364 1.851 1.00 0.30 C ATOM 114 C MET A 9 4.104 1.009 2.420 1.00 0.24 C ATOM 115 O MET A 9 4.801 0.133 1.921 1.00 0.35 O ATOM 116 CB MET A 9 2.809 2.818 1.357 1.00 0.49 C ATOM 117 CG MET A 9 1.537 3.437 0.791 1.00 1.08 C ATOM 118 SD MET A 9 1.589 5.243 0.720 1.00 1.29 S ATOM 119 CE MET A 9 0.150 5.569 -0.302 1.00 0.74 C ATOM 0 H MET A 9 1.129 1.989 3.038 1.00 0.30 H new ATOM 0 HA MET A 9 2.490 0.710 1.016 1.00 0.30 H new ATOM 0 HB2 MET A 9 3.142 3.439 2.189 1.00 0.49 H new ATOM 0 HB3 MET A 9 3.580 2.875 0.588 1.00 0.49 H new ATOM 0 HG2 MET A 9 1.366 3.046 -0.212 1.00 1.08 H new ATOM 0 HG3 MET A 9 0.689 3.129 1.402 1.00 1.08 H new ATOM 0 HE1 MET A 9 -0.129 6.619 -0.213 1.00 0.74 H new ATOM 0 HE2 MET A 9 0.384 5.342 -1.342 1.00 0.74 H new ATOM 0 HE3 MET A 9 -0.680 4.944 0.028 1.00 0.74 H new ATOM 129 N ALA A 10 4.466 1.725 3.469 1.00 0.27 N ATOM 130 CA ALA A 10 5.750 1.783 4.126 1.00 0.30 C ATOM 131 C ALA A 10 6.124 0.440 4.742 1.00 0.31 C ATOM 132 O ALA A 10 7.287 0.203 5.065 1.00 0.52 O ATOM 133 CB ALA A 10 5.579 2.823 5.229 1.00 0.34 C ATOM 0 H ALA A 10 3.795 2.343 3.925 1.00 0.27 H new ATOM 0 HA ALA A 10 6.543 2.034 3.421 1.00 0.30 H new ATOM 0 HB1 ALA A 10 6.514 2.928 5.779 1.00 0.34 H new ATOM 0 HB2 ALA A 10 5.309 3.782 4.786 1.00 0.34 H new ATOM 0 HB3 ALA A 10 4.791 2.504 5.911 1.00 0.34 H new ATOM 139 N SER A 11 5.132 -0.413 4.964 1.00 0.27 N ATOM 140 CA SER A 11 5.342 -1.778 5.444 1.00 0.32 C ATOM 141 C SER A 11 5.589 -2.728 4.275 1.00 0.35 C ATOM 142 O SER A 11 6.127 -3.819 4.466 1.00 0.50 O ATOM 143 CB SER A 11 4.153 -2.266 6.276 1.00 0.42 C ATOM 144 OG SER A 11 2.979 -2.296 5.494 1.00 1.93 O ATOM 0 H SER A 11 4.151 -0.178 4.816 1.00 0.27 H new ATOM 0 HA SER A 11 6.224 -1.769 6.084 1.00 0.32 H new ATOM 0 HB2 SER A 11 4.361 -3.262 6.668 1.00 0.42 H new ATOM 0 HB3 SER A 11 4.008 -1.609 7.134 1.00 0.42 H new ATOM 0 HG SER A 11 2.615 -1.389 5.415 1.00 1.93 H new ATOM 150 N CYS A 12 5.168 -2.339 3.073 1.00 0.34 N ATOM 151 CA CYS A 12 5.127 -3.177 1.889 1.00 0.38 C ATOM 152 C CYS A 12 3.956 -4.164 1.933 1.00 0.36 C ATOM 153 O CYS A 12 3.919 -5.118 1.158 1.00 0.63 O ATOM 154 CB CYS A 12 6.454 -3.880 1.576 1.00 0.65 C ATOM 155 SG CYS A 12 6.561 -4.183 -0.187 1.00 1.87 S ATOM 0 H CYS A 12 4.834 -1.392 2.896 1.00 0.34 H new ATOM 0 HA CYS A 12 4.959 -2.494 1.056 1.00 0.38 H new ATOM 0 HB2 CYS A 12 7.291 -3.263 1.902 1.00 0.65 H new ATOM 0 HB3 CYS A 12 6.519 -4.821 2.123 1.00 0.65 H new ATOM 160 N GLU A 13 2.984 -3.961 2.826 1.00 0.33 N ATOM 161 CA GLU A 13 1.957 -4.960 3.090 1.00 0.42 C ATOM 162 C GLU A 13 0.748 -4.702 2.191 1.00 0.36 C ATOM 163 O GLU A 13 -0.253 -4.116 2.605 1.00 0.40 O ATOM 164 CB GLU A 13 1.632 -5.018 4.590 1.00 0.58 C ATOM 165 CG GLU A 13 0.835 -6.282 4.948 1.00 1.84 C ATOM 166 CD GLU A 13 1.006 -6.641 6.406 1.00 1.89 C ATOM 167 OE1 GLU A 13 0.343 -6.022 7.262 1.00 2.73 O ATOM 168 OE2 GLU A 13 1.825 -7.541 6.690 1.00 2.64 O ATOM 0 H GLU A 13 2.891 -3.109 3.378 1.00 0.33 H new ATOM 0 HA GLU A 13 2.320 -5.956 2.837 1.00 0.42 H new ATOM 0 HB2 GLU A 13 2.558 -4.996 5.165 1.00 0.58 H new ATOM 0 HB3 GLU A 13 1.060 -4.134 4.873 1.00 0.58 H new ATOM 0 HG2 GLU A 13 -0.221 -6.123 4.731 1.00 1.84 H new ATOM 0 HG3 GLU A 13 1.166 -7.113 4.325 1.00 1.84 H new ATOM 175 N HIS A 14 0.842 -5.166 0.943 1.00 0.34 N ATOM 176 CA HIS A 14 -0.231 -5.035 -0.037 1.00 0.31 C ATOM 177 C HIS A 14 -1.543 -5.580 0.509 1.00 0.27 C ATOM 178 O HIS A 14 -2.622 -5.152 0.106 1.00 0.31 O ATOM 179 CB HIS A 14 0.137 -5.697 -1.375 1.00 0.37 C ATOM 180 CG HIS A 14 -0.625 -6.949 -1.729 1.00 0.33 C ATOM 181 ND1 HIS A 14 -1.985 -7.033 -1.937 1.00 0.42 N ATOM 182 CD2 HIS A 14 -0.106 -8.203 -1.881 1.00 0.39 C ATOM 183 CE1 HIS A 14 -2.282 -8.317 -2.179 1.00 0.53 C ATOM 184 NE2 HIS A 14 -1.161 -9.060 -2.212 1.00 0.56 N ATOM 0 H HIS A 14 1.669 -5.644 0.585 1.00 0.34 H new ATOM 0 HA HIS A 14 -0.368 -3.971 -0.231 1.00 0.31 H new ATOM 0 HB2 HIS A 14 -0.013 -4.968 -2.171 1.00 0.37 H new ATOM 0 HB3 HIS A 14 1.200 -5.936 -1.358 1.00 0.37 H new ATOM 0 HD1 HIS A 14 -2.647 -6.257 -1.911 1.00 0.42 H new ATOM 0 HD2 HIS A 14 0.931 -8.482 -1.766 1.00 0.39 H new ATOM 0 HE1 HIS A 14 -3.280 -8.701 -2.327 1.00 0.53 H new ATOM 192 N THR A 15 -1.498 -6.608 1.341 1.00 0.31 N ATOM 193 CA THR A 15 -2.729 -7.236 1.743 1.00 0.34 C ATOM 194 C THR A 15 -3.541 -6.257 2.603 1.00 0.36 C ATOM 195 O THR A 15 -4.768 -6.229 2.486 1.00 0.52 O ATOM 196 CB THR A 15 -2.394 -8.568 2.409 1.00 0.49 C ATOM 197 OG1 THR A 15 -1.450 -8.343 3.432 1.00 0.63 O ATOM 198 CG2 THR A 15 -1.760 -9.522 1.390 1.00 0.55 C ATOM 0 H THR A 15 -0.648 -7.010 1.736 1.00 0.31 H new ATOM 0 HA THR A 15 -3.373 -7.474 0.897 1.00 0.34 H new ATOM 0 HB THR A 15 -3.311 -9.003 2.808 1.00 0.49 H new ATOM 0 HG1 THR A 15 -1.230 -9.193 3.867 1.00 0.63 H new ATOM 0 HG21 THR A 15 -1.525 -10.469 1.876 1.00 0.55 H new ATOM 0 HG22 THR A 15 -2.459 -9.697 0.572 1.00 0.55 H new ATOM 0 HG23 THR A 15 -0.845 -9.079 0.997 1.00 0.55 H new ATOM 206 N MET A 16 -2.877 -5.385 3.368 1.00 0.34 N ATOM 207 CA MET A 16 -3.470 -4.351 4.190 1.00 0.34 C ATOM 208 C MET A 16 -3.491 -2.992 3.499 1.00 0.25 C ATOM 209 O MET A 16 -3.796 -1.973 4.122 1.00 0.29 O ATOM 210 CB MET A 16 -2.679 -4.291 5.484 1.00 0.51 C ATOM 211 CG MET A 16 -3.348 -5.139 6.567 1.00 0.73 C ATOM 212 SD MET A 16 -3.585 -6.908 6.227 1.00 1.09 S ATOM 213 CE MET A 16 -5.366 -6.970 5.915 1.00 2.21 C ATOM 0 H MET A 16 -1.859 -5.390 3.426 1.00 0.34 H new ATOM 0 HA MET A 16 -4.514 -4.598 4.382 1.00 0.34 H new ATOM 0 HB2 MET A 16 -1.663 -4.647 5.312 1.00 0.51 H new ATOM 0 HB3 MET A 16 -2.601 -3.257 5.821 1.00 0.51 H new ATOM 0 HG2 MET A 16 -2.756 -5.049 7.477 1.00 0.73 H new ATOM 0 HG3 MET A 16 -4.325 -4.704 6.778 1.00 0.73 H new ATOM 0 HE1 MET A 16 -5.707 -8.005 5.956 1.00 2.21 H new ATOM 0 HE2 MET A 16 -5.889 -6.386 6.673 1.00 2.21 H new ATOM 0 HE3 MET A 16 -5.577 -6.557 4.929 1.00 2.21 H new ATOM 223 N CYS A 17 -3.293 -2.960 2.184 1.00 0.26 N ATOM 224 CA CYS A 17 -3.463 -1.733 1.423 1.00 0.30 C ATOM 225 C CYS A 17 -4.861 -1.136 1.586 1.00 0.31 C ATOM 226 O CYS A 17 -5.073 0.014 1.214 1.00 0.38 O ATOM 227 CB CYS A 17 -3.142 -1.972 -0.045 1.00 0.43 C ATOM 228 SG CYS A 17 -1.635 -1.205 -0.634 1.00 0.88 S ATOM 0 H CYS A 17 -3.016 -3.769 1.628 1.00 0.26 H new ATOM 0 HA CYS A 17 -2.761 -1.002 1.824 1.00 0.30 H new ATOM 0 HB2 CYS A 17 -3.073 -3.047 -0.215 1.00 0.43 H new ATOM 0 HB3 CYS A 17 -3.975 -1.607 -0.646 1.00 0.43 H new ATOM 233 N GLY A 18 -5.810 -1.874 2.169 1.00 0.34 N ATOM 234 CA GLY A 18 -7.131 -1.372 2.497 1.00 0.43 C ATOM 235 C GLY A 18 -7.103 -0.214 3.492 1.00 0.36 C ATOM 236 O GLY A 18 -8.125 0.450 3.686 1.00 0.45 O ATOM 0 H GLY A 18 -5.672 -2.851 2.427 1.00 0.34 H new ATOM 0 HA2 GLY A 18 -7.626 -1.045 1.583 1.00 0.43 H new ATOM 0 HA3 GLY A 18 -7.729 -2.184 2.911 1.00 0.43 H new ATOM 240 N TYR A 19 -5.976 0.040 4.162 1.00 0.31 N ATOM 241 CA TYR A 19 -5.803 1.257 4.933 1.00 0.38 C ATOM 242 C TYR A 19 -5.813 2.476 4.004 1.00 0.39 C ATOM 243 O TYR A 19 -6.336 3.527 4.375 1.00 0.52 O ATOM 244 CB TYR A 19 -4.547 1.146 5.810 1.00 0.40 C ATOM 245 CG TYR A 19 -4.541 -0.004 6.811 1.00 0.57 C ATOM 246 CD1 TYR A 19 -5.762 -0.543 7.271 1.00 1.17 C ATOM 247 CD2 TYR A 19 -3.340 -0.653 7.150 1.00 1.02 C ATOM 248 CE1 TYR A 19 -5.788 -1.734 8.005 1.00 1.53 C ATOM 249 CE2 TYR A 19 -3.373 -1.846 7.894 1.00 1.18 C ATOM 250 CZ TYR A 19 -4.589 -2.358 8.363 1.00 1.28 C ATOM 251 OH TYR A 19 -4.623 -3.514 9.084 1.00 1.69 O ATOM 0 H TYR A 19 -5.172 -0.588 4.181 1.00 0.31 H new ATOM 0 HA TYR A 19 -6.639 1.397 5.618 1.00 0.38 H new ATOM 0 HB2 TYR A 19 -3.679 1.041 5.159 1.00 0.40 H new ATOM 0 HB3 TYR A 19 -4.424 2.081 6.357 1.00 0.40 H new ATOM 0 HD1 TYR A 19 -6.687 -0.030 7.054 1.00 1.17 H new ATOM 0 HD2 TYR A 19 -2.394 -0.236 6.839 1.00 1.02 H new ATOM 0 HE1 TYR A 19 -6.732 -2.171 8.295 1.00 1.53 H new ATOM 0 HE2 TYR A 19 -2.453 -2.371 8.105 1.00 1.18 H new ATOM 0 HH TYR A 19 -3.708 -3.822 9.251 1.00 1.69 H new ATOM 261 N CYS A 20 -5.313 2.343 2.780 1.00 0.32 N ATOM 262 CA CYS A 20 -5.502 3.311 1.704 1.00 0.27 C ATOM 263 C CYS A 20 -6.821 3.003 0.999 1.00 0.30 C ATOM 264 O CYS A 20 -7.393 1.931 1.195 1.00 0.54 O ATOM 265 CB CYS A 20 -4.360 3.192 0.708 1.00 0.28 C ATOM 266 SG CYS A 20 -2.705 3.479 1.340 1.00 0.39 S ATOM 0 H CYS A 20 -4.751 1.539 2.501 1.00 0.32 H new ATOM 0 HA CYS A 20 -5.520 4.322 2.111 1.00 0.27 H new ATOM 0 HB2 CYS A 20 -4.390 2.192 0.274 1.00 0.28 H new ATOM 0 HB3 CYS A 20 -4.541 3.897 -0.103 1.00 0.28 H new ATOM 271 N GLN A 21 -7.330 3.935 0.189 1.00 0.24 N ATOM 272 CA GLN A 21 -8.573 3.770 -0.556 1.00 0.25 C ATOM 273 C GLN A 21 -8.444 4.332 -1.973 1.00 0.40 C ATOM 274 O GLN A 21 -7.561 5.150 -2.229 1.00 0.52 O ATOM 275 CB GLN A 21 -9.770 4.396 0.183 1.00 0.48 C ATOM 276 CG GLN A 21 -9.766 4.284 1.713 1.00 1.42 C ATOM 277 CD GLN A 21 -8.849 5.278 2.418 1.00 2.36 C ATOM 278 OE1 GLN A 21 -8.206 6.126 1.802 1.00 3.57 O ATOM 279 NE2 GLN A 21 -8.796 5.216 3.739 1.00 3.38 N ATOM 0 H GLN A 21 -6.881 4.837 0.033 1.00 0.24 H new ATOM 0 HA GLN A 21 -8.765 2.700 -0.634 1.00 0.25 H new ATOM 0 HB2 GLN A 21 -9.819 5.452 -0.081 1.00 0.48 H new ATOM 0 HB3 GLN A 21 -10.682 3.931 -0.191 1.00 0.48 H new ATOM 0 HG2 GLN A 21 -10.783 4.426 2.078 1.00 1.42 H new ATOM 0 HG3 GLN A 21 -9.466 3.273 1.990 1.00 1.42 H new ATOM 0 HE21 GLN A 21 -9.334 4.508 4.238 1.00 3.38 H new ATOM 0 HE22 GLN A 21 -8.217 5.876 4.258 1.00 3.38 H new ATOM 288 N GLY A 22 -9.301 3.884 -2.889 1.00 0.57 N ATOM 289 CA GLY A 22 -9.397 4.323 -4.277 1.00 0.81 C ATOM 290 C GLY A 22 -8.044 4.565 -4.949 1.00 0.58 C ATOM 291 O GLY A 22 -7.298 3.600 -5.142 1.00 0.69 O ATOM 0 H GLY A 22 -9.987 3.162 -2.667 1.00 0.57 H new ATOM 0 HA2 GLY A 22 -9.945 3.573 -4.847 1.00 0.81 H new ATOM 0 HA3 GLY A 22 -9.980 5.243 -4.317 1.00 0.81 H new ATOM 295 N PRO A 23 -7.700 5.812 -5.309 1.00 0.39 N ATOM 296 CA PRO A 23 -6.440 6.118 -5.963 1.00 0.33 C ATOM 297 C PRO A 23 -5.270 5.732 -5.067 1.00 0.31 C ATOM 298 O PRO A 23 -4.276 5.176 -5.523 1.00 0.44 O ATOM 299 CB PRO A 23 -6.479 7.621 -6.264 1.00 0.45 C ATOM 300 CG PRO A 23 -7.472 8.178 -5.249 1.00 0.58 C ATOM 301 CD PRO A 23 -8.455 7.027 -5.051 1.00 0.51 C ATOM 0 HA PRO A 23 -6.303 5.553 -6.885 1.00 0.33 H new ATOM 0 HB2 PRO A 23 -5.495 8.076 -6.150 1.00 0.45 H new ATOM 0 HB3 PRO A 23 -6.803 7.815 -7.286 1.00 0.45 H new ATOM 0 HG2 PRO A 23 -6.981 8.453 -4.315 1.00 0.58 H new ATOM 0 HG3 PRO A 23 -7.970 9.073 -5.623 1.00 0.58 H new ATOM 0 HD2 PRO A 23 -8.860 7.028 -4.039 1.00 0.51 H new ATOM 0 HD3 PRO A 23 -9.301 7.114 -5.733 1.00 0.51 H new ATOM 309 N LEU A 24 -5.382 6.014 -3.774 1.00 0.23 N ATOM 310 CA LEU A 24 -4.353 5.687 -2.815 1.00 0.23 C ATOM 311 C LEU A 24 -4.227 4.181 -2.628 1.00 0.22 C ATOM 312 O LEU A 24 -3.120 3.694 -2.439 1.00 0.26 O ATOM 313 CB LEU A 24 -4.631 6.393 -1.493 1.00 0.24 C ATOM 314 CG LEU A 24 -4.100 7.822 -1.528 1.00 0.33 C ATOM 315 CD1 LEU A 24 -4.448 8.459 -0.196 1.00 0.45 C ATOM 316 CD2 LEU A 24 -2.580 7.834 -1.663 1.00 0.34 C ATOM 0 H LEU A 24 -6.195 6.477 -3.368 1.00 0.23 H new ATOM 0 HA LEU A 24 -3.396 6.040 -3.199 1.00 0.23 H new ATOM 0 HB2 LEU A 24 -5.703 6.402 -1.297 1.00 0.24 H new ATOM 0 HB3 LEU A 24 -4.162 5.845 -0.676 1.00 0.24 H new ATOM 0 HG LEU A 24 -4.536 8.353 -2.375 1.00 0.33 H new ATOM 0 HD11 LEU A 24 -4.085 9.487 -0.178 1.00 0.45 H new ATOM 0 HD12 LEU A 24 -5.530 8.454 -0.062 1.00 0.45 H new ATOM 0 HD13 LEU A 24 -3.980 7.895 0.611 1.00 0.45 H new ATOM 0 HD21 LEU A 24 -2.225 8.864 -1.686 1.00 0.34 H new ATOM 0 HD22 LEU A 24 -2.135 7.316 -0.814 1.00 0.34 H new ATOM 0 HD23 LEU A 24 -2.293 7.331 -2.586 1.00 0.34 H new ATOM 328 N TYR A 25 -5.337 3.445 -2.662 1.00 0.24 N ATOM 329 CA TYR A 25 -5.306 1.987 -2.656 1.00 0.24 C ATOM 330 C TYR A 25 -4.444 1.541 -3.829 1.00 0.20 C ATOM 331 O TYR A 25 -3.469 0.822 -3.666 1.00 0.19 O ATOM 332 CB TYR A 25 -6.739 1.433 -2.705 1.00 0.34 C ATOM 333 CG TYR A 25 -6.940 -0.069 -2.752 1.00 0.38 C ATOM 334 CD1 TYR A 25 -5.912 -0.942 -2.365 1.00 1.30 C ATOM 335 CD2 TYR A 25 -8.213 -0.590 -3.047 1.00 1.78 C ATOM 336 CE1 TYR A 25 -6.148 -2.321 -2.271 1.00 1.17 C ATOM 337 CE2 TYR A 25 -8.423 -1.980 -3.038 1.00 2.08 C ATOM 338 CZ TYR A 25 -7.378 -2.843 -2.681 1.00 1.00 C ATOM 339 OH TYR A 25 -7.610 -4.178 -2.562 1.00 1.40 O ATOM 0 H TYR A 25 -6.276 3.841 -2.694 1.00 0.24 H new ATOM 0 HA TYR A 25 -4.866 1.593 -1.740 1.00 0.24 H new ATOM 0 HB2 TYR A 25 -7.269 1.810 -1.830 1.00 0.34 H new ATOM 0 HB3 TYR A 25 -7.228 1.859 -3.581 1.00 0.34 H new ATOM 0 HD1 TYR A 25 -4.932 -0.549 -2.138 1.00 1.30 H new ATOM 0 HD2 TYR A 25 -9.029 0.078 -3.280 1.00 1.78 H new ATOM 0 HE1 TYR A 25 -5.383 -2.977 -1.883 1.00 1.17 H new ATOM 0 HE2 TYR A 25 -9.389 -2.382 -3.306 1.00 2.08 H new ATOM 0 HH TYR A 25 -8.511 -4.384 -2.889 1.00 1.40 H new ATOM 349 N MET A 26 -4.763 2.012 -5.025 1.00 0.24 N ATOM 350 CA MET A 26 -3.994 1.648 -6.187 1.00 0.26 C ATOM 351 C MET A 26 -2.528 2.051 -6.027 1.00 0.19 C ATOM 352 O MET A 26 -1.647 1.281 -6.411 1.00 0.23 O ATOM 353 CB MET A 26 -4.681 2.266 -7.397 1.00 0.44 C ATOM 354 CG MET A 26 -6.093 1.676 -7.523 1.00 1.02 C ATOM 355 SD MET A 26 -6.500 0.888 -9.090 1.00 1.65 S ATOM 356 CE MET A 26 -5.389 -0.522 -8.967 1.00 1.83 C ATOM 0 H MET A 26 -5.544 2.642 -5.208 1.00 0.24 H new ATOM 0 HA MET A 26 -3.963 0.567 -6.324 1.00 0.26 H new ATOM 0 HB2 MET A 26 -4.734 3.349 -7.288 1.00 0.44 H new ATOM 0 HB3 MET A 26 -4.106 2.064 -8.301 1.00 0.44 H new ATOM 0 HG2 MET A 26 -6.228 0.943 -6.728 1.00 1.02 H new ATOM 0 HG3 MET A 26 -6.813 2.475 -7.346 1.00 1.02 H new ATOM 0 HE1 MET A 26 -5.504 -1.154 -9.848 1.00 1.83 H new ATOM 0 HE2 MET A 26 -4.359 -0.170 -8.905 1.00 1.83 H new ATOM 0 HE3 MET A 26 -5.630 -1.098 -8.073 1.00 1.83 H new ATOM 366 N THR A 27 -2.262 3.210 -5.425 1.00 0.19 N ATOM 367 CA THR A 27 -0.908 3.717 -5.327 1.00 0.19 C ATOM 368 C THR A 27 -0.096 2.848 -4.374 1.00 0.20 C ATOM 369 O THR A 27 0.971 2.344 -4.720 1.00 0.21 O ATOM 370 CB THR A 27 -0.912 5.207 -4.959 1.00 0.28 C ATOM 371 OG1 THR A 27 -1.103 5.963 -6.142 1.00 0.37 O ATOM 372 CG2 THR A 27 0.431 5.693 -4.407 1.00 0.36 C ATOM 0 H THR A 27 -2.970 3.809 -5.001 1.00 0.19 H new ATOM 0 HA THR A 27 -0.416 3.655 -6.298 1.00 0.19 H new ATOM 0 HB THR A 27 -1.694 5.333 -4.210 1.00 0.28 H new ATOM 0 HG1 THR A 27 -1.110 6.918 -5.922 1.00 0.37 H new ATOM 0 HG21 THR A 27 0.363 6.754 -4.166 1.00 0.36 H new ATOM 0 HG22 THR A 27 0.679 5.131 -3.506 1.00 0.36 H new ATOM 0 HG23 THR A 27 1.209 5.540 -5.155 1.00 0.36 H new ATOM 380 N CYS A 28 -0.619 2.652 -3.169 1.00 0.23 N ATOM 381 CA CYS A 28 -0.012 1.752 -2.212 1.00 0.27 C ATOM 382 C CYS A 28 0.119 0.372 -2.819 1.00 0.19 C ATOM 383 O CYS A 28 1.118 -0.277 -2.555 1.00 0.18 O ATOM 384 CB CYS A 28 -0.783 1.750 -0.894 1.00 0.40 C ATOM 385 SG CYS A 28 -2.267 0.756 -0.828 1.00 0.97 S ATOM 0 H CYS A 28 -1.467 3.110 -2.836 1.00 0.23 H new ATOM 0 HA CYS A 28 0.992 2.101 -1.973 1.00 0.27 H new ATOM 0 HB2 CYS A 28 -0.110 1.408 -0.108 1.00 0.40 H new ATOM 0 HB3 CYS A 28 -1.053 2.779 -0.657 1.00 0.40 H new ATOM 390 N ILE A 29 -0.805 -0.083 -3.665 1.00 0.19 N ATOM 391 CA ILE A 29 -0.639 -1.371 -4.281 1.00 0.20 C ATOM 392 C ILE A 29 0.594 -1.339 -5.163 1.00 0.18 C ATOM 393 O ILE A 29 1.503 -2.133 -4.974 1.00 0.21 O ATOM 394 CB ILE A 29 -1.903 -1.837 -5.007 1.00 0.30 C ATOM 395 CG1 ILE A 29 -2.974 -2.298 -4.007 1.00 0.40 C ATOM 396 CG2 ILE A 29 -1.537 -2.970 -5.965 1.00 0.32 C ATOM 397 CD1 ILE A 29 -2.594 -3.547 -3.213 1.00 0.38 C ATOM 0 H ILE A 29 -1.654 0.419 -3.927 1.00 0.19 H new ATOM 0 HA ILE A 29 -0.481 -2.124 -3.509 1.00 0.20 H new ATOM 0 HB ILE A 29 -2.320 -1.003 -5.571 1.00 0.30 H new ATOM 0 HG12 ILE A 29 -3.177 -1.486 -3.309 1.00 0.40 H new ATOM 0 HG13 ILE A 29 -3.900 -2.493 -4.548 1.00 0.40 H new ATOM 0 HG21 ILE A 29 -2.432 -3.309 -6.487 1.00 0.32 H new ATOM 0 HG22 ILE A 29 -0.807 -2.611 -6.691 1.00 0.32 H new ATOM 0 HG23 ILE A 29 -1.110 -3.800 -5.401 1.00 0.32 H new ATOM 0 HD11 ILE A 29 -3.404 -3.805 -2.531 1.00 0.38 H new ATOM 0 HD12 ILE A 29 -2.420 -4.376 -3.899 1.00 0.38 H new ATOM 0 HD13 ILE A 29 -1.686 -3.353 -2.642 1.00 0.38 H new ATOM 409 N GLY A 30 0.618 -0.384 -6.086 1.00 0.20 N ATOM 410 CA GLY A 30 1.754 -0.055 -6.924 1.00 0.27 C ATOM 411 C GLY A 30 3.049 -0.260 -6.152 1.00 0.33 C ATOM 412 O GLY A 30 3.895 -1.034 -6.577 1.00 0.71 O ATOM 0 H GLY A 30 -0.193 0.205 -6.275 1.00 0.20 H new ATOM 0 HA2 GLY A 30 1.751 -0.680 -7.817 1.00 0.27 H new ATOM 0 HA3 GLY A 30 1.681 0.980 -7.259 1.00 0.27 H new ATOM 416 N ILE A 31 3.151 0.365 -4.983 1.00 0.22 N ATOM 417 CA ILE A 31 4.343 0.282 -4.145 1.00 0.28 C ATOM 418 C ILE A 31 4.513 -1.155 -3.635 1.00 0.31 C ATOM 419 O ILE A 31 5.527 -1.804 -3.866 1.00 0.42 O ATOM 420 CB ILE A 31 4.197 1.304 -2.993 1.00 0.36 C ATOM 421 CG1 ILE A 31 4.630 2.693 -3.487 1.00 0.45 C ATOM 422 CG2 ILE A 31 5.078 0.952 -1.786 1.00 0.43 C ATOM 423 CD1 ILE A 31 4.099 3.837 -2.614 1.00 0.58 C ATOM 0 H ILE A 31 2.409 0.944 -4.590 1.00 0.22 H new ATOM 0 HA ILE A 31 5.242 0.528 -4.710 1.00 0.28 H new ATOM 0 HB ILE A 31 3.152 1.289 -2.685 1.00 0.36 H new ATOM 0 HG12 ILE A 31 5.719 2.739 -3.513 1.00 0.45 H new ATOM 0 HG13 ILE A 31 4.281 2.833 -4.510 1.00 0.45 H new ATOM 0 HG21 ILE A 31 4.940 1.699 -1.004 1.00 0.43 H new ATOM 0 HG22 ILE A 31 4.796 -0.029 -1.404 1.00 0.43 H new ATOM 0 HG23 ILE A 31 6.124 0.936 -2.092 1.00 0.43 H new ATOM 0 HD11 ILE A 31 4.440 4.791 -3.017 1.00 0.58 H new ATOM 0 HD12 ILE A 31 3.009 3.815 -2.608 1.00 0.58 H new ATOM 0 HD13 ILE A 31 4.470 3.720 -1.596 1.00 0.58 H new ATOM 435 N THR A 32 3.537 -1.648 -2.884 1.00 0.28 N ATOM 436 CA THR A 32 3.669 -2.872 -2.110 1.00 0.31 C ATOM 437 C THR A 32 3.788 -4.127 -2.972 1.00 0.43 C ATOM 438 O THR A 32 4.257 -5.172 -2.514 1.00 0.82 O ATOM 439 CB THR A 32 2.506 -2.972 -1.128 1.00 0.21 C ATOM 440 OG1 THR A 32 1.274 -2.920 -1.810 1.00 0.28 O ATOM 441 CG2 THR A 32 2.553 -1.817 -0.128 1.00 0.30 C ATOM 0 H THR A 32 2.623 -1.204 -2.795 1.00 0.28 H new ATOM 0 HA THR A 32 4.609 -2.817 -1.561 1.00 0.31 H new ATOM 0 HB THR A 32 2.596 -3.923 -0.603 1.00 0.21 H new ATOM 0 HG1 THR A 32 1.044 -1.986 -1.999 1.00 0.28 H new ATOM 0 HG21 THR A 32 1.717 -1.902 0.566 1.00 0.30 H new ATOM 0 HG22 THR A 32 3.490 -1.854 0.427 1.00 0.30 H new ATOM 0 HG23 THR A 32 2.485 -0.870 -0.663 1.00 0.30 H new ATOM 449 N THR A 33 3.326 -4.047 -4.213 1.00 0.30 N ATOM 450 CA THR A 33 3.395 -5.122 -5.172 1.00 0.36 C ATOM 451 C THR A 33 4.517 -4.832 -6.173 1.00 0.49 C ATOM 452 O THR A 33 4.687 -5.579 -7.139 1.00 0.67 O ATOM 453 CB THR A 33 1.979 -5.419 -5.719 1.00 0.31 C ATOM 454 OG1 THR A 33 1.422 -4.471 -6.608 1.00 0.50 O ATOM 455 CG2 THR A 33 1.020 -5.508 -4.526 1.00 0.26 C ATOM 0 H THR A 33 2.882 -3.206 -4.582 1.00 0.30 H new ATOM 0 HA THR A 33 3.691 -6.075 -4.733 1.00 0.36 H new ATOM 0 HB THR A 33 2.098 -6.338 -6.293 1.00 0.31 H new ATOM 0 HG1 THR A 33 1.370 -3.598 -6.165 1.00 0.50 H new ATOM 0 HG21 THR A 33 0.012 -5.717 -4.884 1.00 0.26 H new ATOM 0 HG22 THR A 33 1.342 -6.308 -3.860 1.00 0.26 H new ATOM 0 HG23 THR A 33 1.024 -4.562 -3.985 1.00 0.26 H new ATOM 463 N ASP A 34 5.321 -3.781 -5.942 1.00 0.40 N ATOM 464 CA ASP A 34 6.556 -3.589 -6.693 1.00 0.42 C ATOM 465 C ASP A 34 7.641 -4.481 -6.089 1.00 0.36 C ATOM 466 O ASP A 34 7.670 -4.656 -4.868 1.00 0.50 O ATOM 467 CB ASP A 34 6.985 -2.123 -6.654 1.00 0.59 C ATOM 468 CG ASP A 34 8.071 -1.871 -7.659 1.00 1.05 C ATOM 469 OD1 ASP A 34 7.729 -1.739 -8.852 1.00 2.46 O ATOM 470 OD2 ASP A 34 9.238 -1.811 -7.236 1.00 1.72 O ATOM 0 H ASP A 34 5.133 -3.060 -5.245 1.00 0.40 H new ATOM 0 HA ASP A 34 6.396 -3.861 -7.736 1.00 0.42 H new ATOM 0 HB2 ASP A 34 6.130 -1.481 -6.864 1.00 0.59 H new ATOM 0 HB3 ASP A 34 7.338 -1.867 -5.655 1.00 0.59 H new ATOM 475 N PRO A 35 8.530 -5.090 -6.885 1.00 0.47 N ATOM 476 CA PRO A 35 9.635 -5.839 -6.332 1.00 0.65 C ATOM 477 C PRO A 35 10.540 -4.909 -5.529 1.00 0.71 C ATOM 478 O PRO A 35 10.899 -5.245 -4.403 1.00 1.21 O ATOM 479 CB PRO A 35 10.348 -6.508 -7.509 1.00 0.85 C ATOM 480 CG PRO A 35 9.904 -5.694 -8.724 1.00 0.83 C ATOM 481 CD PRO A 35 8.534 -5.146 -8.331 1.00 0.64 C ATOM 0 HA PRO A 35 9.307 -6.609 -5.634 1.00 0.65 H new ATOM 0 HB2 PRO A 35 11.431 -6.483 -7.386 1.00 0.85 H new ATOM 0 HB3 PRO A 35 10.063 -7.556 -7.605 1.00 0.85 H new ATOM 0 HG2 PRO A 35 10.606 -4.890 -8.942 1.00 0.83 H new ATOM 0 HG3 PRO A 35 9.843 -6.315 -9.618 1.00 0.83 H new ATOM 0 HD2 PRO A 35 8.371 -4.158 -8.761 1.00 0.64 H new ATOM 0 HD3 PRO A 35 7.735 -5.790 -8.699 1.00 0.64 H new ATOM 489 N GLU A 36 10.876 -3.722 -6.041 1.00 0.58 N ATOM 490 CA GLU A 36 11.867 -2.849 -5.468 1.00 0.74 C ATOM 491 C GLU A 36 11.360 -2.081 -4.239 1.00 0.73 C ATOM 492 O GLU A 36 11.990 -1.101 -3.847 1.00 1.09 O ATOM 493 CB GLU A 36 12.284 -1.878 -6.568 1.00 1.10 C ATOM 494 CG GLU A 36 12.723 -2.572 -7.864 1.00 2.53 C ATOM 495 CD GLU A 36 13.314 -1.579 -8.840 1.00 2.80 C ATOM 496 OE1 GLU A 36 13.849 -0.545 -8.388 1.00 2.83 O ATOM 497 OE2 GLU A 36 13.262 -1.821 -10.066 1.00 3.77 O ATOM 0 H GLU A 36 10.448 -3.345 -6.887 1.00 0.58 H new ATOM 0 HA GLU A 36 12.706 -3.446 -5.109 1.00 0.74 H new ATOM 0 HB2 GLU A 36 11.451 -1.210 -6.787 1.00 1.10 H new ATOM 0 HB3 GLU A 36 13.102 -1.257 -6.203 1.00 1.10 H new ATOM 0 HG2 GLU A 36 13.458 -3.344 -7.636 1.00 2.53 H new ATOM 0 HG3 GLU A 36 11.868 -3.071 -8.321 1.00 2.53 H new ATOM 504 N CYS A 37 10.239 -2.501 -3.650 1.00 0.61 N ATOM 505 CA CYS A 37 9.486 -1.892 -2.549 1.00 0.90 C ATOM 506 C CYS A 37 10.351 -1.534 -1.336 1.00 1.47 C ATOM 507 O CYS A 37 10.327 -2.213 -0.306 1.00 1.94 O ATOM 508 CB CYS A 37 8.411 -2.892 -2.126 1.00 0.75 C ATOM 509 SG CYS A 37 7.265 -2.341 -0.870 1.00 1.48 S ATOM 0 H CYS A 37 9.790 -3.362 -3.963 1.00 0.61 H new ATOM 0 HA CYS A 37 9.065 -0.952 -2.906 1.00 0.90 H new ATOM 0 HB2 CYS A 37 7.839 -3.174 -3.010 1.00 0.75 H new ATOM 0 HB3 CYS A 37 8.906 -3.794 -1.765 1.00 0.75 H new ATOM 514 N GLY A 38 11.150 -0.473 -1.445 1.00 1.79 N ATOM 515 CA GLY A 38 12.290 -0.228 -0.566 1.00 2.25 C ATOM 516 C GLY A 38 13.098 -1.512 -0.373 1.00 1.93 C ATOM 517 O GLY A 38 13.454 -1.865 0.755 1.00 2.42 O ATOM 0 H GLY A 38 11.021 0.248 -2.155 1.00 1.79 H new ATOM 0 HA2 GLY A 38 12.925 0.549 -0.991 1.00 2.25 H new ATOM 0 HA3 GLY A 38 11.941 0.139 0.399 1.00 2.25 H new ATOM 521 N LEU A 39 13.265 -2.275 -1.454 1.00 1.42 N ATOM 522 CA LEU A 39 14.021 -3.515 -1.479 1.00 1.56 C ATOM 523 C LEU A 39 15.441 -3.223 -1.976 1.00 1.82 C ATOM 524 O LEU A 39 15.567 -2.672 -3.072 1.00 2.50 O ATOM 525 CB LEU A 39 13.301 -4.544 -2.362 1.00 2.23 C ATOM 526 CG LEU A 39 13.678 -5.985 -1.994 1.00 3.07 C ATOM 527 CD1 LEU A 39 12.968 -6.477 -0.725 1.00 4.70 C ATOM 528 CD2 LEU A 39 13.337 -6.936 -3.144 1.00 3.39 C ATOM 0 H LEU A 39 12.864 -2.035 -2.360 1.00 1.42 H new ATOM 0 HA LEU A 39 14.092 -3.939 -0.478 1.00 1.56 H new ATOM 0 HB2 LEU A 39 12.223 -4.415 -2.263 1.00 2.23 H new ATOM 0 HB3 LEU A 39 13.549 -4.361 -3.407 1.00 2.23 H new ATOM 0 HG LEU A 39 14.751 -5.982 -1.804 1.00 3.07 H new ATOM 0 HD11 LEU A 39 13.272 -7.502 -0.512 1.00 4.70 H new ATOM 0 HD12 LEU A 39 13.238 -5.837 0.115 1.00 4.70 H new ATOM 0 HD13 LEU A 39 11.889 -6.442 -0.875 1.00 4.70 H new ATOM 0 HD21 LEU A 39 13.610 -7.954 -2.867 1.00 3.39 H new ATOM 0 HD22 LEU A 39 12.267 -6.890 -3.349 1.00 3.39 H new ATOM 0 HD23 LEU A 39 13.890 -6.641 -4.036 1.00 3.39 H new ATOM 540 N PRO A 40 16.491 -3.554 -1.209 1.00 2.12 N ATOM 541 CA PRO A 40 17.870 -3.337 -1.604 1.00 2.83 C ATOM 542 C PRO A 40 18.370 -4.562 -2.379 1.00 3.19 C ATOM 543 O PRO A 40 19.260 -5.272 -1.917 1.00 3.84 O ATOM 544 CB PRO A 40 18.608 -3.131 -0.284 1.00 3.41 C ATOM 545 CG PRO A 40 17.874 -4.086 0.653 1.00 3.29 C ATOM 546 CD PRO A 40 16.426 -4.008 0.170 1.00 2.71 C ATOM 547 OXT PRO A 40 17.997 -4.737 -3.535 1.00 3.86 O ATOM 0 HA PRO A 40 18.018 -2.484 -2.266 1.00 2.83 H new ATOM 0 HB2 PRO A 40 19.667 -3.377 -0.368 1.00 3.41 H new ATOM 0 HB3 PRO A 40 18.547 -2.098 0.059 1.00 3.41 H new ATOM 0 HG2 PRO A 40 18.267 -5.100 0.583 1.00 3.29 H new ATOM 0 HG3 PRO A 40 17.968 -3.779 1.695 1.00 3.29 H new ATOM 0 HD2 PRO A 40 15.938 -4.980 0.239 1.00 2.71 H new ATOM 0 HD3 PRO A 40 15.847 -3.317 0.782 1.00 2.71 H new TER 555 PRO A 40