USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 280 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.037 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00744 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0192 X(o=-0.019,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -140:sc= 1.39 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0349 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 150:sc= -0.542 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -110:sc= -0.523 USER MOD Single : A 39 THR OG1 : rot 43:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.745 0.632 0.035 1.00 74.40 N ATOM 2 CA GLY A 1 1.949 0.306 -1.364 1.00 23.51 C ATOM 3 C GLY A 1 1.792 1.511 -2.270 1.00 23.02 C ATOM 4 O GLY A 1 1.064 2.450 -1.946 1.00 53.23 O ATOM 0 H1 GLY A 1 2.652 0.574 0.541 1.00 74.40 H new ATOM 0 H2 GLY A 1 1.365 1.597 0.115 1.00 74.40 H new ATOM 0 H3 GLY A 1 1.071 -0.041 0.454 1.00 74.40 H new ATOM 0 HA2 GLY A 1 2.946 -0.115 -1.494 1.00 23.51 H new ATOM 0 HA3 GLY A 1 1.237 -0.464 -1.662 1.00 23.51 H new ATOM 8 N THR A 2 2.479 1.488 -3.408 1.00 63.02 N ATOM 9 CA THR A 2 2.415 2.588 -4.361 1.00 42.21 C ATOM 10 C THR A 2 1.550 2.226 -5.562 1.00 14.01 C ATOM 11 O THR A 2 1.243 1.056 -5.787 1.00 73.44 O ATOM 12 CB THR A 2 3.818 2.986 -4.856 1.00 23.23 C ATOM 13 OG1 THR A 2 4.779 2.792 -3.812 1.00 20.12 O ATOM 14 CG2 THR A 2 3.842 4.437 -5.310 1.00 64.14 C ATOM 0 H THR A 2 3.086 0.719 -3.692 1.00 63.02 H new ATOM 0 HA THR A 2 1.969 3.433 -3.837 1.00 42.21 H new ATOM 0 HB THR A 2 4.071 2.352 -5.706 1.00 23.23 H new ATOM 0 HG1 THR A 2 5.669 3.046 -4.135 1.00 20.12 H new ATOM 0 HG21 THR A 2 4.844 4.694 -5.655 1.00 64.14 H new ATOM 0 HG22 THR A 2 3.131 4.575 -6.125 1.00 64.14 H new ATOM 0 HG23 THR A 2 3.568 5.084 -4.476 1.00 64.14 H new ATOM 22 N ALA A 3 1.158 3.237 -6.331 1.00 61.11 N ATOM 23 CA ALA A 3 0.330 3.024 -7.511 1.00 31.41 C ATOM 24 C ALA A 3 1.189 2.806 -8.752 1.00 54.21 C ATOM 25 O ALA A 3 2.089 3.594 -9.042 1.00 63.32 O ATOM 26 CB ALA A 3 -0.610 4.202 -7.717 1.00 1.34 C ATOM 0 H ALA A 3 1.401 4.212 -6.157 1.00 61.11 H new ATOM 0 HA ALA A 3 -0.264 2.124 -7.350 1.00 31.41 H new ATOM 0 HB1 ALA A 3 -1.222 4.029 -8.602 1.00 1.34 H new ATOM 0 HB2 ALA A 3 -1.255 4.310 -6.845 1.00 1.34 H new ATOM 0 HB3 ALA A 3 -0.027 5.113 -7.852 1.00 1.34 H new ATOM 32 N CYS A 4 0.904 1.733 -9.483 1.00 24.14 N ATOM 33 CA CYS A 4 1.651 1.411 -10.693 1.00 31.20 C ATOM 34 C CYS A 4 0.709 1.217 -11.878 1.00 33.31 C ATOM 35 O CYS A 4 -0.508 1.127 -11.709 1.00 63.20 O ATOM 36 CB CYS A 4 2.486 0.147 -10.479 1.00 45.24 C ATOM 37 SG CYS A 4 1.567 -1.236 -9.733 1.00 23.35 S ATOM 0 H CYS A 4 0.161 1.072 -9.258 1.00 24.14 H new ATOM 0 HA CYS A 4 2.316 2.246 -10.913 1.00 31.20 H new ATOM 0 HB2 CYS A 4 2.890 -0.175 -11.439 1.00 45.24 H new ATOM 0 HB3 CYS A 4 3.336 0.390 -9.841 1.00 45.24 H new ATOM 42 N SER A 5 1.280 1.153 -13.076 1.00 74.14 N ATOM 43 CA SER A 5 0.491 0.974 -14.289 1.00 64.51 C ATOM 44 C SER A 5 1.128 -0.071 -15.201 1.00 24.53 C ATOM 45 O SER A 5 2.351 -0.142 -15.326 1.00 4.44 O ATOM 46 CB SER A 5 0.355 2.302 -15.036 1.00 75.10 C ATOM 47 OG SER A 5 0.867 3.375 -14.264 1.00 73.23 O ATOM 0 H SER A 5 2.285 1.222 -13.233 1.00 74.14 H new ATOM 0 HA SER A 5 -0.500 0.625 -14.000 1.00 64.51 H new ATOM 0 HB2 SER A 5 0.888 2.246 -15.985 1.00 75.10 H new ATOM 0 HB3 SER A 5 -0.694 2.486 -15.270 1.00 75.10 H new ATOM 0 HG SER A 5 0.770 4.213 -14.763 1.00 73.23 H new ATOM 53 N CYS A 6 0.290 -0.883 -15.837 1.00 14.14 N ATOM 54 CA CYS A 6 0.768 -1.926 -16.737 1.00 55.54 C ATOM 55 C CYS A 6 0.533 -1.536 -18.194 1.00 14.15 C ATOM 56 O CYS A 6 0.468 -2.393 -19.074 1.00 12.42 O ATOM 57 CB CYS A 6 0.068 -3.251 -16.433 1.00 71.43 C ATOM 58 SG CYS A 6 0.904 -4.260 -15.168 1.00 31.13 S ATOM 0 H CYS A 6 -0.725 -0.839 -15.746 1.00 14.14 H new ATOM 0 HA CYS A 6 1.840 -2.045 -16.579 1.00 55.54 H new ATOM 0 HB2 CYS A 6 -0.950 -3.044 -16.103 1.00 71.43 H new ATOM 0 HB3 CYS A 6 -0.006 -3.830 -17.354 1.00 71.43 H new ATOM 63 N GLY A 7 0.406 -0.236 -18.439 1.00 41.44 N ATOM 64 CA GLY A 7 0.180 0.246 -19.791 1.00 2.15 C ATOM 65 C GLY A 7 -1.062 1.108 -19.899 1.00 11.35 C ATOM 66 O GLY A 7 -0.972 2.310 -20.146 1.00 42.22 O ATOM 0 H GLY A 7 0.455 0.493 -17.727 1.00 41.44 H new ATOM 0 HA2 GLY A 7 1.047 0.820 -20.118 1.00 2.15 H new ATOM 0 HA3 GLY A 7 0.088 -0.605 -20.466 1.00 2.15 H new ATOM 70 N ASN A 8 -2.225 0.493 -19.714 1.00 14.43 N ATOM 71 CA ASN A 8 -3.492 1.213 -19.794 1.00 31.42 C ATOM 72 C ASN A 8 -4.392 0.864 -18.613 1.00 2.03 C ATOM 73 O ASN A 8 -5.617 0.947 -18.706 1.00 5.22 O ATOM 74 CB ASN A 8 -4.205 0.886 -21.107 1.00 54.15 C ATOM 75 CG ASN A 8 -4.359 -0.607 -21.326 1.00 1.51 C ATOM 76 OD1 ASN A 8 -3.545 -1.233 -22.004 1.00 54.13 O ATOM 77 ND2 ASN A 8 -5.407 -1.184 -20.750 1.00 15.20 N ATOM 0 H ASN A 8 -2.317 -0.502 -19.508 1.00 14.43 H new ATOM 0 HA ASN A 8 -3.277 2.281 -19.760 1.00 31.42 H new ATOM 0 HB2 ASN A 8 -5.189 1.354 -21.109 1.00 54.15 H new ATOM 0 HB3 ASN A 8 -3.646 1.316 -21.938 1.00 54.15 H new ATOM 0 HD21 ASN A 8 -5.563 -2.186 -20.861 1.00 15.20 H new ATOM 0 HD22 ASN A 8 -6.056 -0.625 -20.196 1.00 15.20 H new ATOM 84 N SER A 9 -3.775 0.473 -17.501 1.00 75.32 N ATOM 85 CA SER A 9 -4.521 0.107 -16.303 1.00 33.21 C ATOM 86 C SER A 9 -3.712 0.412 -15.046 1.00 41.21 C ATOM 87 O SER A 9 -2.499 0.620 -15.109 1.00 34.00 O ATOM 88 CB SER A 9 -4.890 -1.378 -16.338 1.00 1.55 C ATOM 89 OG SER A 9 -5.869 -1.683 -15.360 1.00 53.15 O ATOM 0 H SER A 9 -2.762 0.402 -17.406 1.00 75.32 H new ATOM 0 HA SER A 9 -5.435 0.700 -16.279 1.00 33.21 H new ATOM 0 HB2 SER A 9 -5.266 -1.639 -17.327 1.00 1.55 H new ATOM 0 HB3 SER A 9 -3.999 -1.982 -16.166 1.00 1.55 H new ATOM 0 HG SER A 9 -6.089 -2.637 -15.404 1.00 53.15 H new ATOM 95 N LYS A 10 -4.391 0.437 -13.904 1.00 1.23 N ATOM 96 CA LYS A 10 -3.738 0.715 -12.631 1.00 64.21 C ATOM 97 C LYS A 10 -3.603 -0.557 -11.799 1.00 44.42 C ATOM 98 O LYS A 10 -4.469 -1.428 -11.835 1.00 71.11 O ATOM 99 CB LYS A 10 -4.525 1.767 -11.848 1.00 14.04 C ATOM 100 CG LYS A 10 -4.627 3.105 -12.559 1.00 54.35 C ATOM 101 CD LYS A 10 -5.688 3.992 -11.931 1.00 53.13 C ATOM 102 CE LYS A 10 -6.229 5.007 -12.928 1.00 4.34 C ATOM 103 NZ LYS A 10 -7.212 5.933 -12.299 1.00 65.13 N ATOM 0 H LYS A 10 -5.394 0.268 -13.835 1.00 1.23 H new ATOM 0 HA LYS A 10 -2.740 1.099 -12.841 1.00 64.21 H new ATOM 0 HB2 LYS A 10 -5.529 1.389 -11.657 1.00 14.04 H new ATOM 0 HB3 LYS A 10 -4.051 1.916 -10.878 1.00 14.04 H new ATOM 0 HG2 LYS A 10 -3.662 3.611 -12.524 1.00 54.35 H new ATOM 0 HG3 LYS A 10 -4.864 2.942 -13.610 1.00 54.35 H new ATOM 0 HD2 LYS A 10 -6.506 3.375 -11.559 1.00 53.13 H new ATOM 0 HD3 LYS A 10 -5.266 4.514 -11.072 1.00 53.13 H new ATOM 0 HE2 LYS A 10 -5.403 5.583 -13.345 1.00 4.34 H new ATOM 0 HE3 LYS A 10 -6.703 4.483 -13.758 1.00 4.34 H new ATOM 0 HZ1 LYS A 10 -7.557 6.609 -13.010 1.00 65.13 H new ATOM 0 HZ2 LYS A 10 -8.013 5.386 -11.924 1.00 65.13 H new ATOM 0 HZ3 LYS A 10 -6.753 6.452 -11.523 1.00 65.13 H new ATOM 117 N GLY A 11 -2.508 -0.655 -11.049 1.00 55.32 N ATOM 118 CA GLY A 11 -2.281 -1.823 -10.218 1.00 73.32 C ATOM 119 C GLY A 11 -1.618 -1.477 -8.901 1.00 1.35 C ATOM 120 O GLY A 11 -1.399 -0.303 -8.597 1.00 71.21 O ATOM 0 H GLY A 11 -1.775 0.053 -11.003 1.00 55.32 H new ATOM 0 HA2 GLY A 11 -3.233 -2.317 -10.023 1.00 73.32 H new ATOM 0 HA3 GLY A 11 -1.657 -2.535 -10.759 1.00 73.32 H new ATOM 124 N ILE A 12 -1.297 -2.499 -8.114 1.00 75.44 N ATOM 125 CA ILE A 12 -0.656 -2.297 -6.822 1.00 13.22 C ATOM 126 C ILE A 12 0.816 -2.692 -6.870 1.00 60.45 C ATOM 127 O ILE A 12 1.156 -3.808 -7.265 1.00 44.04 O ATOM 128 CB ILE A 12 -1.357 -3.104 -5.713 1.00 2.24 C ATOM 129 CG1 ILE A 12 -2.826 -2.691 -5.603 1.00 31.21 C ATOM 130 CG2 ILE A 12 -0.645 -2.905 -4.383 1.00 24.31 C ATOM 131 CD1 ILE A 12 -3.020 -1.244 -5.209 1.00 1.12 C ATOM 0 H ILE A 12 -1.471 -3.476 -8.350 1.00 75.44 H new ATOM 0 HA ILE A 12 -0.737 -1.234 -6.593 1.00 13.22 H new ATOM 0 HB ILE A 12 -1.314 -4.162 -5.972 1.00 2.24 H new ATOM 0 HG12 ILE A 12 -3.317 -2.867 -6.560 1.00 31.21 H new ATOM 0 HG13 ILE A 12 -3.320 -3.328 -4.869 1.00 31.21 H new ATOM 0 HG21 ILE A 12 -1.152 -3.481 -3.609 1.00 24.31 H new ATOM 0 HG22 ILE A 12 0.388 -3.243 -4.469 1.00 24.31 H new ATOM 0 HG23 ILE A 12 -0.660 -1.848 -4.117 1.00 24.31 H new ATOM 0 HD11 ILE A 12 -4.086 -1.023 -5.151 1.00 1.12 H new ATOM 0 HD12 ILE A 12 -2.559 -1.066 -4.238 1.00 1.12 H new ATOM 0 HD13 ILE A 12 -2.556 -0.599 -5.955 1.00 1.12 H new ATOM 143 N TYR A 13 1.684 -1.773 -6.465 1.00 23.15 N ATOM 144 CA TYR A 13 3.120 -2.025 -6.463 1.00 51.42 C ATOM 145 C TYR A 13 3.545 -2.738 -5.183 1.00 4.40 C ATOM 146 O TYR A 13 3.372 -2.215 -4.081 1.00 43.50 O ATOM 147 CB TYR A 13 3.890 -0.712 -6.609 1.00 44.03 C ATOM 148 CG TYR A 13 5.364 -0.835 -6.293 1.00 12.30 C ATOM 149 CD1 TYR A 13 6.099 -1.928 -6.732 1.00 43.15 C ATOM 150 CD2 TYR A 13 6.020 0.142 -5.555 1.00 51.02 C ATOM 151 CE1 TYR A 13 7.446 -2.045 -6.445 1.00 72.42 C ATOM 152 CE2 TYR A 13 7.365 0.035 -5.264 1.00 25.41 C ATOM 153 CZ TYR A 13 8.074 -1.062 -5.710 1.00 51.45 C ATOM 154 OH TYR A 13 9.415 -1.174 -5.423 1.00 64.13 O ATOM 0 H TYR A 13 1.418 -0.846 -6.133 1.00 23.15 H new ATOM 0 HA TYR A 13 3.352 -2.670 -7.311 1.00 51.42 H new ATOM 0 HB2 TYR A 13 3.775 -0.345 -7.629 1.00 44.03 H new ATOM 0 HB3 TYR A 13 3.447 0.034 -5.950 1.00 44.03 H new ATOM 0 HD1 TYR A 13 5.610 -2.700 -7.308 1.00 43.15 H new ATOM 0 HD2 TYR A 13 5.468 1.001 -5.203 1.00 51.02 H new ATOM 0 HE1 TYR A 13 8.003 -2.902 -6.794 1.00 72.42 H new ATOM 0 HE2 TYR A 13 7.860 0.805 -4.691 1.00 25.41 H new ATOM 0 HH TYR A 13 9.578 -0.883 -4.501 1.00 64.13 H new ATOM 164 N TRP A 14 4.104 -3.933 -5.337 1.00 4.43 N ATOM 165 CA TRP A 14 4.556 -4.718 -4.193 1.00 50.44 C ATOM 166 C TRP A 14 6.079 -4.733 -4.111 1.00 31.40 C ATOM 167 O TRP A 14 6.755 -5.178 -5.038 1.00 71.45 O ATOM 168 CB TRP A 14 4.023 -6.148 -4.288 1.00 45.32 C ATOM 169 CG TRP A 14 2.526 -6.226 -4.285 1.00 3.04 C ATOM 170 CD1 TRP A 14 1.695 -6.068 -5.355 1.00 74.33 C ATOM 171 CD2 TRP A 14 1.685 -6.480 -3.154 1.00 52.34 C ATOM 172 NE1 TRP A 14 0.387 -6.208 -4.960 1.00 30.05 N ATOM 173 CE2 TRP A 14 0.353 -6.461 -3.615 1.00 23.24 C ATOM 174 CE3 TRP A 14 1.926 -6.721 -1.799 1.00 62.42 C ATOM 175 CZ2 TRP A 14 -0.730 -6.675 -2.766 1.00 21.44 C ATOM 176 CZ3 TRP A 14 0.850 -6.934 -0.958 1.00 40.42 C ATOM 177 CH2 TRP A 14 -0.465 -6.910 -1.444 1.00 65.24 C ATOM 0 H TRP A 14 4.255 -4.379 -6.242 1.00 4.43 H new ATOM 0 HA TRP A 14 4.167 -4.253 -3.287 1.00 50.44 H new ATOM 0 HB2 TRP A 14 4.402 -6.609 -5.200 1.00 45.32 H new ATOM 0 HB3 TRP A 14 4.412 -6.729 -3.452 1.00 45.32 H new ATOM 0 HD1 TRP A 14 2.018 -5.863 -6.365 1.00 74.33 H new ATOM 0 HE1 TRP A 14 -0.427 -6.135 -5.570 1.00 30.05 H new ATOM 0 HE3 TRP A 14 2.935 -6.741 -1.415 1.00 62.42 H new ATOM 0 HZ2 TRP A 14 -1.744 -6.656 -3.138 1.00 21.44 H new ATOM 0 HZ3 TRP A 14 1.025 -7.122 0.091 1.00 40.42 H new ATOM 0 HH2 TRP A 14 -1.285 -7.080 -0.762 1.00 65.24 H new ATOM 188 N PHE A 15 6.612 -4.245 -2.996 1.00 53.54 N ATOM 189 CA PHE A 15 8.056 -4.202 -2.795 1.00 74.11 C ATOM 190 C PHE A 15 8.633 -5.611 -2.699 1.00 30.22 C ATOM 191 O PHE A 15 8.315 -6.363 -1.777 1.00 52.22 O ATOM 192 CB PHE A 15 8.392 -3.413 -1.528 1.00 12.04 C ATOM 193 CG PHE A 15 8.362 -1.924 -1.722 1.00 53.14 C ATOM 194 CD1 PHE A 15 9.367 -1.284 -2.427 1.00 45.53 C ATOM 195 CD2 PHE A 15 7.327 -1.165 -1.200 1.00 74.12 C ATOM 196 CE1 PHE A 15 9.342 0.087 -2.607 1.00 61.51 C ATOM 197 CE2 PHE A 15 7.295 0.206 -1.378 1.00 22.00 C ATOM 198 CZ PHE A 15 8.304 0.831 -2.083 1.00 11.31 C ATOM 0 H PHE A 15 6.066 -3.874 -2.218 1.00 53.54 H new ATOM 0 HA PHE A 15 8.504 -3.703 -3.655 1.00 74.11 H new ATOM 0 HB2 PHE A 15 7.685 -3.683 -0.743 1.00 12.04 H new ATOM 0 HB3 PHE A 15 9.382 -3.706 -1.179 1.00 12.04 H new ATOM 0 HD1 PHE A 15 10.180 -1.862 -2.841 1.00 45.53 H new ATOM 0 HD2 PHE A 15 6.536 -1.650 -0.648 1.00 74.12 H new ATOM 0 HE1 PHE A 15 10.133 0.575 -3.157 1.00 61.51 H new ATOM 0 HE2 PHE A 15 6.483 0.786 -0.966 1.00 22.00 H new ATOM 0 HZ PHE A 15 8.281 1.901 -2.225 1.00 11.31 H new ATOM 208 N TYR A 16 9.483 -5.962 -3.657 1.00 43.51 N ATOM 209 CA TYR A 16 10.104 -7.281 -3.683 1.00 11.43 C ATOM 210 C TYR A 16 9.052 -8.380 -3.566 1.00 12.21 C ATOM 211 O TYR A 16 9.002 -9.103 -2.571 1.00 54.11 O ATOM 212 CB TYR A 16 11.123 -7.412 -2.549 1.00 14.32 C ATOM 213 CG TYR A 16 12.313 -6.492 -2.697 1.00 4.24 C ATOM 214 CD1 TYR A 16 12.195 -5.127 -2.465 1.00 53.44 C ATOM 215 CD2 TYR A 16 13.557 -6.988 -3.068 1.00 11.15 C ATOM 216 CE1 TYR A 16 13.280 -4.283 -2.599 1.00 43.53 C ATOM 217 CE2 TYR A 16 14.649 -6.152 -3.203 1.00 55.23 C ATOM 218 CZ TYR A 16 14.505 -4.800 -2.967 1.00 53.42 C ATOM 219 OH TYR A 16 15.589 -3.964 -3.102 1.00 43.51 O ATOM 0 H TYR A 16 9.758 -5.351 -4.426 1.00 43.51 H new ATOM 0 HA TYR A 16 10.618 -7.394 -4.638 1.00 11.43 H new ATOM 0 HB2 TYR A 16 10.628 -7.203 -1.601 1.00 14.32 H new ATOM 0 HB3 TYR A 16 11.474 -8.443 -2.504 1.00 14.32 H new ATOM 0 HD1 TYR A 16 11.238 -4.719 -2.175 1.00 53.44 H new ATOM 0 HD2 TYR A 16 13.672 -8.046 -3.254 1.00 11.15 H new ATOM 0 HE1 TYR A 16 13.170 -3.224 -2.417 1.00 43.53 H new ATOM 0 HE2 TYR A 16 15.609 -6.554 -3.491 1.00 55.23 H new ATOM 0 HH TYR A 16 16.375 -4.487 -3.365 1.00 43.51 H new ATOM 229 N ARG A 17 8.214 -8.499 -4.591 1.00 34.13 N ATOM 230 CA ARG A 17 7.162 -9.508 -4.604 1.00 32.21 C ATOM 231 C ARG A 17 6.843 -9.942 -6.031 1.00 63.42 C ATOM 232 O ARG A 17 5.870 -9.496 -6.639 1.00 53.51 O ATOM 233 CB ARG A 17 5.899 -8.969 -3.929 1.00 21.11 C ATOM 234 CG ARG A 17 5.688 -9.499 -2.520 1.00 51.02 C ATOM 235 CD ARG A 17 4.990 -8.475 -1.639 1.00 11.13 C ATOM 236 NE ARG A 17 4.904 -8.917 -0.249 1.00 12.02 N ATOM 237 CZ ARG A 17 4.715 -8.091 0.774 1.00 3.21 C ATOM 238 NH1 ARG A 17 4.593 -6.788 0.564 1.00 11.43 N ATOM 239 NH2 ARG A 17 4.648 -8.568 2.010 1.00 44.10 N ATOM 0 H ARG A 17 8.243 -7.909 -5.423 1.00 34.13 H new ATOM 0 HA ARG A 17 7.519 -10.376 -4.050 1.00 32.21 H new ATOM 0 HB2 ARG A 17 5.952 -7.881 -3.895 1.00 21.11 H new ATOM 0 HB3 ARG A 17 5.033 -9.227 -4.539 1.00 21.11 H new ATOM 0 HG2 ARG A 17 5.094 -10.412 -2.559 1.00 51.02 H new ATOM 0 HG3 ARG A 17 6.650 -9.763 -2.081 1.00 51.02 H new ATOM 0 HD2 ARG A 17 5.529 -7.529 -1.686 1.00 11.13 H new ATOM 0 HD3 ARG A 17 3.987 -8.290 -2.023 1.00 11.13 H new ATOM 0 HE ARG A 17 4.994 -9.914 -0.054 1.00 12.02 H new ATOM 0 HH11 ARG A 17 4.644 -6.417 -0.385 1.00 11.43 H new ATOM 0 HH12 ARG A 17 4.448 -6.156 1.351 1.00 11.43 H new ATOM 0 HH21 ARG A 17 4.742 -9.570 2.176 1.00 44.10 H new ATOM 0 HH22 ARG A 17 4.503 -7.933 2.795 1.00 44.10 H new ATOM 253 N PRO A 18 7.682 -10.833 -6.581 1.00 2.24 N ATOM 254 CA PRO A 18 7.510 -11.346 -7.943 1.00 34.21 C ATOM 255 C PRO A 18 6.298 -12.264 -8.068 1.00 61.02 C ATOM 256 O PRO A 18 5.910 -12.649 -9.171 1.00 24.14 O ATOM 257 CB PRO A 18 8.801 -12.129 -8.193 1.00 24.52 C ATOM 258 CG PRO A 18 9.273 -12.523 -6.835 1.00 45.45 C ATOM 259 CD PRO A 18 8.863 -11.408 -5.915 1.00 34.04 C ATOM 0 HA PRO A 18 7.335 -10.545 -8.661 1.00 34.21 H new ATOM 0 HB2 PRO A 18 8.619 -13.003 -8.818 1.00 24.52 H new ATOM 0 HB3 PRO A 18 9.542 -11.517 -8.708 1.00 24.52 H new ATOM 0 HG2 PRO A 18 8.827 -13.468 -6.526 1.00 45.45 H new ATOM 0 HG3 PRO A 18 10.354 -12.662 -6.823 1.00 45.45 H new ATOM 0 HD2 PRO A 18 8.622 -11.778 -4.918 1.00 34.04 H new ATOM 0 HD3 PRO A 18 9.657 -10.671 -5.798 1.00 34.04 H new ATOM 267 N SER A 19 5.703 -12.610 -6.931 1.00 24.22 N ATOM 268 CA SER A 19 4.538 -13.485 -6.913 1.00 72.10 C ATOM 269 C SER A 19 3.372 -12.822 -6.185 1.00 23.20 C ATOM 270 O SER A 19 3.477 -12.473 -5.009 1.00 11.42 O ATOM 271 CB SER A 19 4.882 -14.816 -6.242 1.00 12.21 C ATOM 272 OG SER A 19 4.171 -14.973 -5.026 1.00 4.24 O ATOM 0 H SER A 19 6.009 -12.297 -6.010 1.00 24.22 H new ATOM 0 HA SER A 19 4.241 -13.673 -7.945 1.00 72.10 H new ATOM 0 HB2 SER A 19 4.643 -15.639 -6.916 1.00 12.21 H new ATOM 0 HB3 SER A 19 5.954 -14.863 -6.049 1.00 12.21 H new ATOM 0 HG SER A 19 4.407 -15.832 -4.617 1.00 4.24 H new ATOM 278 N CYS A 20 2.260 -12.652 -6.893 1.00 23.00 N ATOM 279 CA CYS A 20 1.074 -12.031 -6.317 1.00 32.01 C ATOM 280 C CYS A 20 0.434 -12.943 -5.274 1.00 22.13 C ATOM 281 O CYS A 20 0.579 -14.165 -5.309 1.00 21.32 O ATOM 282 CB CYS A 20 0.059 -11.704 -7.415 1.00 24.02 C ATOM 283 SG CYS A 20 0.664 -10.512 -8.653 1.00 53.11 S ATOM 0 H CYS A 20 2.156 -12.936 -7.867 1.00 23.00 H new ATOM 0 HA CYS A 20 1.381 -11.107 -5.827 1.00 32.01 H new ATOM 0 HB2 CYS A 20 -0.222 -12.627 -7.922 1.00 24.02 H new ATOM 0 HB3 CYS A 20 -0.844 -11.306 -6.953 1.00 24.02 H new ATOM 288 N PRO A 21 -0.291 -12.336 -4.322 1.00 45.13 N ATOM 289 CA PRO A 21 -0.968 -13.074 -3.252 1.00 41.10 C ATOM 290 C PRO A 21 -2.147 -13.892 -3.767 1.00 42.33 C ATOM 291 O PRO A 21 -2.763 -13.545 -4.776 1.00 33.42 O ATOM 292 CB PRO A 21 -1.454 -11.968 -2.311 1.00 63.23 C ATOM 293 CG PRO A 21 -1.585 -10.765 -3.178 1.00 42.22 C ATOM 294 CD PRO A 21 -0.506 -10.884 -4.218 1.00 50.42 C ATOM 0 HA PRO A 21 -0.307 -13.798 -2.776 1.00 41.10 H new ATOM 0 HB2 PRO A 21 -2.407 -12.230 -1.851 1.00 63.23 H new ATOM 0 HB3 PRO A 21 -0.745 -11.797 -1.501 1.00 63.23 H new ATOM 0 HG2 PRO A 21 -2.571 -10.724 -3.641 1.00 42.22 H new ATOM 0 HG3 PRO A 21 -1.467 -9.850 -2.597 1.00 42.22 H new ATOM 0 HD2 PRO A 21 -0.817 -10.455 -5.170 1.00 50.42 H new ATOM 0 HD3 PRO A 21 0.403 -10.364 -3.915 1.00 50.42 H new ATOM 302 N THR A 22 -2.458 -14.979 -3.069 1.00 34.33 N ATOM 303 CA THR A 22 -3.564 -15.846 -3.456 1.00 24.31 C ATOM 304 C THR A 22 -4.875 -15.373 -2.841 1.00 74.00 C ATOM 305 O THR A 22 -5.954 -15.661 -3.358 1.00 74.01 O ATOM 306 CB THR A 22 -3.309 -17.305 -3.033 1.00 4.20 C ATOM 307 OG1 THR A 22 -3.016 -17.365 -1.633 1.00 10.43 O ATOM 308 CG2 THR A 22 -2.155 -17.904 -3.823 1.00 0.30 C ATOM 0 H THR A 22 -1.959 -15.280 -2.232 1.00 34.33 H new ATOM 0 HA THR A 22 -3.637 -15.798 -4.542 1.00 24.31 H new ATOM 0 HB THR A 22 -4.210 -17.883 -3.241 1.00 4.20 H new ATOM 0 HG1 THR A 22 -2.857 -18.296 -1.372 1.00 10.43 H new ATOM 0 HG21 THR A 22 -1.994 -18.935 -3.507 1.00 0.30 H new ATOM 0 HG22 THR A 22 -2.393 -17.884 -4.887 1.00 0.30 H new ATOM 0 HG23 THR A 22 -1.250 -17.323 -3.642 1.00 0.30 H new ATOM 316 N ASP A 23 -4.776 -14.644 -1.735 1.00 31.42 N ATOM 317 CA ASP A 23 -5.956 -14.128 -1.050 1.00 22.42 C ATOM 318 C ASP A 23 -6.661 -13.076 -1.899 1.00 71.03 C ATOM 319 O ASP A 23 -7.865 -12.859 -1.762 1.00 41.13 O ATOM 320 CB ASP A 23 -5.566 -13.532 0.304 1.00 60.43 C ATOM 321 CG ASP A 23 -5.285 -14.596 1.347 1.00 62.13 C ATOM 322 OD1 ASP A 23 -6.255 -15.162 1.891 1.00 73.43 O ATOM 323 OD2 ASP A 23 -4.096 -14.861 1.619 1.00 64.22 O ATOM 0 H ASP A 23 -3.890 -14.397 -1.293 1.00 31.42 H new ATOM 0 HA ASP A 23 -6.644 -14.958 -0.888 1.00 22.42 H new ATOM 0 HB2 ASP A 23 -4.682 -12.906 0.181 1.00 60.43 H new ATOM 0 HB3 ASP A 23 -6.369 -12.884 0.657 1.00 60.43 H new ATOM 328 N ARG A 24 -5.903 -12.426 -2.776 1.00 71.25 N ATOM 329 CA ARG A 24 -6.456 -11.394 -3.646 1.00 25.12 C ATOM 330 C ARG A 24 -6.949 -11.998 -4.957 1.00 54.13 C ATOM 331 O ARG A 24 -6.890 -13.210 -5.157 1.00 34.05 O ATOM 332 CB ARG A 24 -5.403 -10.321 -3.931 1.00 13.14 C ATOM 333 CG ARG A 24 -4.861 -9.652 -2.678 1.00 33.10 C ATOM 334 CD ARG A 24 -5.675 -8.423 -2.307 1.00 14.35 C ATOM 335 NE ARG A 24 -6.935 -8.777 -1.657 1.00 3.43 N ATOM 336 CZ ARG A 24 -7.025 -9.159 -0.388 1.00 5.41 C ATOM 337 NH1 ARG A 24 -5.934 -9.237 0.364 1.00 13.31 N ATOM 338 NH2 ARG A 24 -8.207 -9.465 0.132 1.00 45.40 N ATOM 0 H ARG A 24 -4.905 -12.595 -2.903 1.00 71.25 H new ATOM 0 HA ARG A 24 -7.303 -10.936 -3.135 1.00 25.12 H new ATOM 0 HB2 ARG A 24 -4.576 -10.772 -4.479 1.00 13.14 H new ATOM 0 HB3 ARG A 24 -5.838 -9.561 -4.580 1.00 13.14 H new ATOM 0 HG2 ARG A 24 -4.874 -10.362 -1.851 1.00 33.10 H new ATOM 0 HG3 ARG A 24 -3.821 -9.367 -2.837 1.00 33.10 H new ATOM 0 HD2 ARG A 24 -5.090 -7.788 -1.642 1.00 14.35 H new ATOM 0 HD3 ARG A 24 -5.881 -7.840 -3.205 1.00 14.35 H new ATOM 0 HE ARG A 24 -7.792 -8.728 -2.208 1.00 3.43 H new ATOM 0 HH11 ARG A 24 -5.024 -9.003 -0.032 1.00 13.31 H new ATOM 0 HH12 ARG A 24 -6.006 -9.531 1.338 1.00 13.31 H new ATOM 0 HH21 ARG A 24 -9.048 -9.407 -0.443 1.00 45.40 H new ATOM 0 HH22 ARG A 24 -8.275 -9.758 1.107 1.00 45.40 H new ATOM 352 N GLY A 25 -7.438 -11.141 -5.850 1.00 10.14 N ATOM 353 CA GLY A 25 -7.937 -11.608 -7.130 1.00 43.22 C ATOM 354 C GLY A 25 -7.255 -10.928 -8.300 1.00 54.24 C ATOM 355 O GLY A 25 -7.892 -10.197 -9.061 1.00 34.51 O ATOM 0 H GLY A 25 -7.497 -10.133 -5.709 1.00 10.14 H new ATOM 0 HA2 GLY A 25 -7.789 -12.685 -7.203 1.00 43.22 H new ATOM 0 HA3 GLY A 25 -9.011 -11.429 -7.185 1.00 43.22 H new ATOM 359 N TYR A 26 -5.957 -11.165 -8.446 1.00 63.13 N ATOM 360 CA TYR A 26 -5.187 -10.566 -9.530 1.00 64.25 C ATOM 361 C TYR A 26 -5.091 -11.517 -10.720 1.00 32.25 C ATOM 362 O TYR A 26 -5.038 -12.736 -10.554 1.00 25.33 O ATOM 363 CB TYR A 26 -3.784 -10.197 -9.044 1.00 54.21 C ATOM 364 CG TYR A 26 -3.782 -9.231 -7.881 1.00 23.11 C ATOM 365 CD1 TYR A 26 -4.392 -7.987 -7.983 1.00 54.13 C ATOM 366 CD2 TYR A 26 -3.168 -9.562 -6.678 1.00 74.44 C ATOM 367 CE1 TYR A 26 -4.393 -7.101 -6.923 1.00 62.11 C ATOM 368 CE2 TYR A 26 -3.165 -8.684 -5.613 1.00 42.43 C ATOM 369 CZ TYR A 26 -3.778 -7.454 -5.740 1.00 25.44 C ATOM 370 OH TYR A 26 -3.775 -6.576 -4.681 1.00 41.44 O ATOM 0 H TYR A 26 -5.415 -11.768 -7.827 1.00 63.13 H new ATOM 0 HA TYR A 26 -5.703 -9.661 -9.851 1.00 64.25 H new ATOM 0 HB2 TYR A 26 -3.259 -11.106 -8.751 1.00 54.21 H new ATOM 0 HB3 TYR A 26 -3.226 -9.758 -9.871 1.00 54.21 H new ATOM 0 HD1 TYR A 26 -4.874 -7.707 -8.908 1.00 54.13 H new ATOM 0 HD2 TYR A 26 -2.685 -10.523 -6.575 1.00 74.44 H new ATOM 0 HE1 TYR A 26 -4.872 -6.138 -7.020 1.00 62.11 H new ATOM 0 HE2 TYR A 26 -2.685 -8.958 -4.685 1.00 42.43 H new ATOM 0 HH TYR A 26 -3.761 -7.078 -3.840 1.00 41.44 H new ATOM 380 N THR A 27 -5.068 -10.950 -11.922 1.00 71.04 N ATOM 381 CA THR A 27 -4.978 -11.744 -13.140 1.00 54.05 C ATOM 382 C THR A 27 -3.612 -11.590 -13.798 1.00 75.32 C ATOM 383 O THR A 27 -2.951 -12.577 -14.117 1.00 21.42 O ATOM 384 CB THR A 27 -6.071 -11.347 -14.151 1.00 43.24 C ATOM 385 OG1 THR A 27 -5.927 -9.968 -14.511 1.00 61.00 O ATOM 386 CG2 THR A 27 -7.457 -11.583 -13.572 1.00 23.43 C ATOM 0 H THR A 27 -5.111 -9.943 -12.078 1.00 71.04 H new ATOM 0 HA THR A 27 -5.122 -12.785 -12.850 1.00 54.05 H new ATOM 0 HB THR A 27 -5.956 -11.969 -15.039 1.00 43.24 H new ATOM 0 HG1 THR A 27 -6.624 -9.724 -15.155 1.00 61.00 H new ATOM 0 HG21 THR A 27 -8.211 -11.295 -14.304 1.00 23.43 H new ATOM 0 HG22 THR A 27 -7.574 -12.639 -13.326 1.00 23.43 H new ATOM 0 HG23 THR A 27 -7.581 -10.985 -12.669 1.00 23.43 H new ATOM 394 N GLY A 28 -3.194 -10.344 -14.000 1.00 11.04 N ATOM 395 CA GLY A 28 -1.907 -10.084 -14.618 1.00 70.23 C ATOM 396 C GLY A 28 -0.987 -9.275 -13.725 1.00 54.04 C ATOM 397 O GLY A 28 -1.448 -8.534 -12.857 1.00 21.34 O ATOM 0 H GLY A 28 -3.724 -9.510 -13.747 1.00 11.04 H new ATOM 0 HA2 GLY A 28 -1.428 -11.032 -14.864 1.00 70.23 H new ATOM 0 HA3 GLY A 28 -2.059 -9.550 -15.556 1.00 70.23 H new ATOM 401 N SER A 29 0.317 -9.417 -13.938 1.00 75.32 N ATOM 402 CA SER A 29 1.304 -8.698 -13.142 1.00 61.21 C ATOM 403 C SER A 29 2.508 -8.305 -13.994 1.00 34.21 C ATOM 404 O SER A 29 2.983 -9.089 -14.816 1.00 11.13 O ATOM 405 CB SER A 29 1.760 -9.556 -11.960 1.00 25.21 C ATOM 406 OG SER A 29 2.688 -10.544 -12.374 1.00 41.22 O ATOM 0 H SER A 29 0.714 -10.024 -14.655 1.00 75.32 H new ATOM 0 HA SER A 29 0.837 -7.789 -12.763 1.00 61.21 H new ATOM 0 HB2 SER A 29 2.215 -8.921 -11.200 1.00 25.21 H new ATOM 0 HB3 SER A 29 0.896 -10.035 -11.499 1.00 25.21 H new ATOM 0 HG SER A 29 2.965 -11.077 -11.600 1.00 41.22 H new ATOM 412 N CYS A 30 2.995 -7.086 -13.791 1.00 74.13 N ATOM 413 CA CYS A 30 4.142 -6.587 -14.539 1.00 42.01 C ATOM 414 C CYS A 30 5.303 -6.261 -13.603 1.00 31.20 C ATOM 415 O CYS A 30 5.142 -5.520 -12.634 1.00 63.10 O ATOM 416 CB CYS A 30 3.753 -5.341 -15.338 1.00 61.13 C ATOM 417 SG CYS A 30 2.192 -5.508 -16.262 1.00 33.23 S ATOM 0 H CYS A 30 2.613 -6.425 -13.114 1.00 74.13 H new ATOM 0 HA CYS A 30 4.462 -7.369 -15.228 1.00 42.01 H new ATOM 0 HB2 CYS A 30 3.670 -4.496 -14.655 1.00 61.13 H new ATOM 0 HB3 CYS A 30 4.554 -5.107 -16.039 1.00 61.13 H new ATOM 422 N ARG A 31 6.470 -6.821 -13.901 1.00 62.30 N ATOM 423 CA ARG A 31 7.658 -6.593 -13.087 1.00 12.51 C ATOM 424 C ARG A 31 7.890 -5.099 -12.872 1.00 43.04 C ATOM 425 O ARG A 31 7.587 -4.282 -13.743 1.00 34.35 O ATOM 426 CB ARG A 31 8.885 -7.221 -13.748 1.00 3.41 C ATOM 427 CG ARG A 31 9.387 -6.449 -14.958 1.00 72.33 C ATOM 428 CD ARG A 31 10.743 -5.813 -14.690 1.00 13.21 C ATOM 429 NE ARG A 31 11.581 -5.787 -15.886 1.00 71.01 N ATOM 430 CZ ARG A 31 12.091 -6.876 -16.450 1.00 4.22 C ATOM 431 NH1 ARG A 31 11.850 -8.071 -15.929 1.00 52.53 N ATOM 432 NH2 ARG A 31 12.845 -6.770 -17.537 1.00 54.01 N ATOM 0 H ARG A 31 6.619 -7.436 -14.701 1.00 62.30 H new ATOM 0 HA ARG A 31 7.498 -7.063 -12.116 1.00 12.51 H new ATOM 0 HB2 ARG A 31 9.687 -7.291 -13.013 1.00 3.41 H new ATOM 0 HB3 ARG A 31 8.642 -8.239 -14.052 1.00 3.41 H new ATOM 0 HG2 ARG A 31 9.461 -7.120 -15.814 1.00 72.33 H new ATOM 0 HG3 ARG A 31 8.666 -5.675 -15.222 1.00 72.33 H new ATOM 0 HD2 ARG A 31 10.601 -4.796 -14.325 1.00 13.21 H new ATOM 0 HD3 ARG A 31 11.253 -6.366 -13.902 1.00 13.21 H new ATOM 0 HE ARG A 31 11.786 -4.883 -16.311 1.00 71.01 H new ATOM 0 HH11 ARG A 31 11.272 -8.156 -15.093 1.00 52.53 H new ATOM 0 HH12 ARG A 31 12.243 -8.906 -16.364 1.00 52.53 H new ATOM 0 HH21 ARG A 31 13.033 -5.852 -17.940 1.00 54.01 H new ATOM 0 HH22 ARG A 31 13.236 -7.607 -17.970 1.00 54.01 H new ATOM 446 N TYR A 32 8.430 -4.751 -11.710 1.00 32.22 N ATOM 447 CA TYR A 32 8.700 -3.357 -11.379 1.00 40.33 C ATOM 448 C TYR A 32 10.198 -3.113 -11.229 1.00 23.41 C ATOM 449 O TYR A 32 10.996 -4.051 -11.241 1.00 53.23 O ATOM 450 CB TYR A 32 7.977 -2.967 -10.090 1.00 15.31 C ATOM 451 CG TYR A 32 7.596 -1.504 -10.028 1.00 41.00 C ATOM 452 CD1 TYR A 32 6.561 -1.002 -10.806 1.00 13.01 C ATOM 453 CD2 TYR A 32 8.272 -0.625 -9.189 1.00 71.32 C ATOM 454 CE1 TYR A 32 6.211 0.334 -10.753 1.00 20.40 C ATOM 455 CE2 TYR A 32 7.927 0.710 -9.128 1.00 42.33 C ATOM 456 CZ TYR A 32 6.897 1.185 -9.912 1.00 52.32 C ATOM 457 OH TYR A 32 6.550 2.516 -9.855 1.00 61.12 O ATOM 0 H TYR A 32 8.690 -5.415 -10.981 1.00 32.22 H new ATOM 0 HA TYR A 32 8.329 -2.738 -12.196 1.00 40.33 H new ATOM 0 HB2 TYR A 32 7.076 -3.573 -9.991 1.00 15.31 H new ATOM 0 HB3 TYR A 32 8.616 -3.204 -9.239 1.00 15.31 H new ATOM 0 HD1 TYR A 32 6.020 -1.667 -11.464 1.00 13.01 H new ATOM 0 HD2 TYR A 32 9.081 -0.993 -8.575 1.00 71.32 H new ATOM 0 HE1 TYR A 32 5.405 0.709 -11.366 1.00 20.40 H new ATOM 0 HE2 TYR A 32 8.461 1.379 -8.470 1.00 42.33 H new ATOM 0 HH TYR A 32 7.129 2.978 -9.214 1.00 61.12 H new ATOM 467 N PHE A 33 10.574 -1.847 -11.086 1.00 65.13 N ATOM 468 CA PHE A 33 11.977 -1.478 -10.933 1.00 10.40 C ATOM 469 C PHE A 33 12.609 -2.219 -9.759 1.00 14.05 C ATOM 470 O PHE A 33 13.677 -2.820 -9.892 1.00 14.14 O ATOM 471 CB PHE A 33 12.110 0.033 -10.729 1.00 15.14 C ATOM 472 CG PHE A 33 13.459 0.573 -11.104 1.00 72.32 C ATOM 473 CD1 PHE A 33 13.878 0.569 -12.425 1.00 0.22 C ATOM 474 CD2 PHE A 33 14.310 1.083 -10.137 1.00 52.03 C ATOM 475 CE1 PHE A 33 15.119 1.066 -12.775 1.00 2.14 C ATOM 476 CE2 PHE A 33 15.552 1.581 -10.481 1.00 60.11 C ATOM 477 CZ PHE A 33 15.958 1.571 -11.802 1.00 2.43 C ATOM 0 H PHE A 33 9.927 -1.059 -11.073 1.00 65.13 H new ATOM 0 HA PHE A 33 12.503 -1.762 -11.844 1.00 10.40 H new ATOM 0 HB2 PHE A 33 11.348 0.540 -11.321 1.00 15.14 H new ATOM 0 HB3 PHE A 33 11.911 0.269 -9.684 1.00 15.14 H new ATOM 0 HD1 PHE A 33 13.227 0.173 -13.190 1.00 0.22 H new ATOM 0 HD2 PHE A 33 13.999 1.091 -9.103 1.00 52.03 H new ATOM 0 HE1 PHE A 33 15.432 1.059 -13.809 1.00 2.14 H new ATOM 0 HE2 PHE A 33 16.205 1.978 -9.718 1.00 60.11 H new ATOM 0 HZ PHE A 33 16.930 1.957 -12.073 1.00 2.43 H new ATOM 487 N LEU A 34 11.944 -2.172 -8.610 1.00 74.01 N ATOM 488 CA LEU A 34 12.440 -2.838 -7.411 1.00 23.12 C ATOM 489 C LEU A 34 11.616 -4.084 -7.100 1.00 12.32 C ATOM 490 O LEU A 34 12.164 -5.140 -6.786 1.00 54.35 O ATOM 491 CB LEU A 34 12.406 -1.879 -6.220 1.00 31.34 C ATOM 492 CG LEU A 34 13.630 -0.980 -6.046 1.00 64.53 C ATOM 493 CD1 LEU A 34 13.235 0.344 -5.412 1.00 42.15 C ATOM 494 CD2 LEU A 34 14.690 -1.680 -5.207 1.00 43.55 C ATOM 0 H LEU A 34 11.060 -1.680 -8.483 1.00 74.01 H new ATOM 0 HA LEU A 34 13.470 -3.143 -7.594 1.00 23.12 H new ATOM 0 HB2 LEU A 34 11.525 -1.244 -6.315 1.00 31.34 H new ATOM 0 HB3 LEU A 34 12.279 -2.466 -5.310 1.00 31.34 H new ATOM 0 HG LEU A 34 14.050 -0.776 -7.031 1.00 64.53 H new ATOM 0 HD11 LEU A 34 14.120 0.970 -5.296 1.00 42.15 H new ATOM 0 HD12 LEU A 34 12.512 0.852 -6.050 1.00 42.15 H new ATOM 0 HD13 LEU A 34 12.790 0.161 -4.434 1.00 42.15 H new ATOM 0 HD21 LEU A 34 15.554 -1.026 -5.093 1.00 43.55 H new ATOM 0 HD22 LEU A 34 14.280 -1.914 -4.224 1.00 43.55 H new ATOM 0 HD23 LEU A 34 14.995 -2.602 -5.702 1.00 43.55 H new ATOM 506 N GLY A 35 10.296 -3.951 -7.190 1.00 21.30 N ATOM 507 CA GLY A 35 9.418 -5.075 -6.917 1.00 12.20 C ATOM 508 C GLY A 35 8.612 -5.489 -8.133 1.00 22.22 C ATOM 509 O GLY A 35 9.160 -5.657 -9.222 1.00 51.13 O ATOM 0 H GLY A 35 9.819 -3.087 -7.447 1.00 21.30 H new ATOM 0 HA2 GLY A 35 10.012 -5.922 -6.573 1.00 12.20 H new ATOM 0 HA3 GLY A 35 8.738 -4.813 -6.106 1.00 12.20 H new ATOM 513 N THR A 36 7.307 -5.657 -7.946 1.00 52.10 N ATOM 514 CA THR A 36 6.425 -6.058 -9.035 1.00 20.11 C ATOM 515 C THR A 36 5.052 -5.410 -8.897 1.00 41.41 C ATOM 516 O THR A 36 4.641 -5.029 -7.800 1.00 73.14 O ATOM 517 CB THR A 36 6.255 -7.588 -9.086 1.00 44.24 C ATOM 518 OG1 THR A 36 7.522 -8.228 -8.896 1.00 60.13 O ATOM 519 CG2 THR A 36 5.656 -8.021 -10.416 1.00 32.50 C ATOM 0 H THR A 36 6.837 -5.522 -7.051 1.00 52.10 H new ATOM 0 HA THR A 36 6.892 -5.721 -9.960 1.00 20.11 H new ATOM 0 HB THR A 36 5.576 -7.884 -8.286 1.00 44.24 H new ATOM 0 HG1 THR A 36 7.807 -8.645 -9.736 1.00 60.13 H new ATOM 0 HG21 THR A 36 5.545 -9.105 -10.429 1.00 32.50 H new ATOM 0 HG22 THR A 36 4.679 -7.555 -10.544 1.00 32.50 H new ATOM 0 HG23 THR A 36 6.314 -7.714 -11.229 1.00 32.50 H new ATOM 527 N CYS A 37 4.345 -5.288 -10.016 1.00 23.23 N ATOM 528 CA CYS A 37 3.017 -4.687 -10.021 1.00 4.22 C ATOM 529 C CYS A 37 1.944 -5.740 -10.282 1.00 53.20 C ATOM 530 O CYS A 37 1.957 -6.414 -11.312 1.00 45.31 O ATOM 531 CB CYS A 37 2.937 -3.586 -11.081 1.00 23.53 C ATOM 532 SG CYS A 37 1.357 -2.681 -11.093 1.00 10.40 S ATOM 0 H CYS A 37 4.670 -5.598 -10.932 1.00 23.23 H new ATOM 0 HA CYS A 37 2.839 -4.250 -9.039 1.00 4.22 H new ATOM 0 HB2 CYS A 37 3.748 -2.877 -10.916 1.00 23.53 H new ATOM 0 HB3 CYS A 37 3.097 -4.030 -12.064 1.00 23.53 H new ATOM 537 N CYS A 38 1.015 -5.874 -9.342 1.00 34.31 N ATOM 538 CA CYS A 38 -0.067 -6.844 -9.469 1.00 60.41 C ATOM 539 C CYS A 38 -1.370 -6.157 -9.865 1.00 54.01 C ATOM 540 O CYS A 38 -1.820 -5.223 -9.200 1.00 73.34 O ATOM 541 CB CYS A 38 -0.257 -7.603 -8.154 1.00 64.34 C ATOM 542 SG CYS A 38 1.081 -8.781 -7.775 1.00 50.24 S ATOM 0 H CYS A 38 0.989 -5.323 -8.484 1.00 34.31 H new ATOM 0 HA CYS A 38 0.203 -7.551 -10.253 1.00 60.41 H new ATOM 0 HB2 CYS A 38 -0.334 -6.883 -7.339 1.00 64.34 H new ATOM 0 HB3 CYS A 38 -1.203 -8.144 -8.192 1.00 64.34 H new ATOM 547 N THR A 39 -1.973 -6.626 -10.954 1.00 12.32 N ATOM 548 CA THR A 39 -3.224 -6.056 -11.440 1.00 22.42 C ATOM 549 C THR A 39 -4.313 -7.119 -11.531 1.00 64.40 C ATOM 550 O THR A 39 -4.040 -8.318 -11.598 1.00 3.10 O ATOM 551 CB THR A 39 -3.043 -5.403 -12.824 1.00 33.55 C ATOM 552 OG1 THR A 39 -2.050 -6.110 -13.574 1.00 21.12 O ATOM 553 CG2 THR A 39 -2.638 -3.944 -12.684 1.00 22.21 C ATOM 0 H THR A 39 -1.615 -7.399 -11.516 1.00 12.32 H new ATOM 0 HA THR A 39 -3.524 -5.292 -10.722 1.00 22.42 H new ATOM 0 HB THR A 39 -3.996 -5.450 -13.351 1.00 33.55 H new ATOM 0 HG1 THR A 39 -2.185 -7.075 -13.467 1.00 21.12 H new ATOM 0 HG21 THR A 39 -2.516 -3.504 -13.674 1.00 22.21 H new ATOM 0 HG22 THR A 39 -3.411 -3.403 -12.139 1.00 22.21 H new ATOM 0 HG23 THR A 39 -1.696 -3.878 -12.139 1.00 22.21 H new ATOM 561 N PRO A 40 -5.578 -6.673 -11.533 1.00 62.21 N ATOM 562 CA PRO A 40 -5.914 -5.249 -11.452 1.00 53.42 C ATOM 563 C PRO A 40 -5.605 -4.656 -10.082 1.00 25.42 C ATOM 564 O PRO A 40 -5.217 -5.372 -9.160 1.00 24.25 O ATOM 565 CB PRO A 40 -7.422 -5.226 -11.717 1.00 10.24 C ATOM 566 CG PRO A 40 -7.900 -6.575 -11.304 1.00 62.12 C ATOM 567 CD PRO A 40 -6.776 -7.525 -11.614 1.00 72.04 C ATOM 0 HA PRO A 40 -5.333 -4.653 -12.156 1.00 53.42 H new ATOM 0 HB2 PRO A 40 -7.913 -4.440 -11.144 1.00 10.24 H new ATOM 0 HB3 PRO A 40 -7.636 -5.035 -12.769 1.00 10.24 H new ATOM 0 HG2 PRO A 40 -8.145 -6.594 -10.242 1.00 62.12 H new ATOM 0 HG3 PRO A 40 -8.805 -6.851 -11.845 1.00 62.12 H new ATOM 0 HD2 PRO A 40 -6.735 -8.346 -10.898 1.00 72.04 H new ATOM 0 HD3 PRO A 40 -6.887 -7.970 -12.603 1.00 72.04 H new ATOM 575 N ALA A 41 -5.778 -3.345 -9.957 1.00 33.13 N ATOM 576 CA ALA A 41 -5.519 -2.657 -8.697 1.00 52.23 C ATOM 577 C ALA A 41 -6.622 -2.939 -7.681 1.00 63.04 C ATOM 578 O ALA A 41 -7.748 -2.464 -7.825 1.00 43.04 O ATOM 579 CB ALA A 41 -5.385 -1.160 -8.932 1.00 13.01 C ATOM 0 H ALA A 41 -6.096 -2.737 -10.712 1.00 33.13 H new ATOM 0 HA ALA A 41 -4.581 -3.035 -8.290 1.00 52.23 H new ATOM 0 HB1 ALA A 41 -5.192 -0.659 -7.984 1.00 13.01 H new ATOM 0 HB2 ALA A 41 -4.558 -0.972 -9.617 1.00 13.01 H new ATOM 0 HB3 ALA A 41 -6.309 -0.775 -9.364 1.00 13.01 H new ATOM 585 N ASP A 42 -6.289 -3.714 -6.655 1.00 40.22 N ATOM 586 CA ASP A 42 -7.251 -4.058 -5.614 1.00 64.32 C ATOM 587 C ASP A 42 -7.917 -2.806 -5.054 1.00 21.24 C ATOM 588 O ASP A 42 -9.131 -2.635 -5.165 1.00 14.03 O ATOM 589 CB ASP A 42 -6.561 -4.832 -4.490 1.00 0.33 C ATOM 590 CG ASP A 42 -5.878 -3.917 -3.492 1.00 33.11 C ATOM 591 OD1 ASP A 42 -5.361 -2.861 -3.912 1.00 40.12 O ATOM 592 OD2 ASP A 42 -5.863 -4.256 -2.290 1.00 20.31 O ATOM 0 H ASP A 42 -5.361 -4.116 -6.522 1.00 40.22 H new ATOM 0 HA ASP A 42 -8.022 -4.688 -6.058 1.00 64.32 H new ATOM 0 HB2 ASP A 42 -7.297 -5.446 -3.971 1.00 0.33 H new ATOM 0 HB3 ASP A 42 -5.824 -5.511 -4.919 1.00 0.33 H new TER 597 ASP A 42