USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 277 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 2 THR OG1 : rot 13:sc= 0.448 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,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 -133:sc= 0.978 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.27 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 150:sc= -0.652 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 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= -0.4 USER MOD Single : A 39 THR OG1 : rot 35:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.590 1.339 -3.466 1.00 54.25 N ATOM 9 CA THR A 2 2.501 2.472 -4.378 1.00 53.11 C ATOM 10 C THR A 2 1.597 2.155 -5.565 1.00 23.45 C ATOM 11 O THR A 2 1.251 0.998 -5.801 1.00 5.13 O ATOM 12 CB THR A 2 3.890 2.882 -4.902 1.00 3.43 C ATOM 13 OG1 THR A 2 4.890 2.593 -3.918 1.00 42.21 O ATOM 14 CG2 THR A 2 3.924 4.364 -5.244 1.00 55.34 C ATOM 0 HA THR A 2 2.075 3.300 -3.811 1.00 53.11 H new ATOM 0 HB THR A 2 4.095 2.311 -5.807 1.00 3.43 H new ATOM 0 HG1 THR A 2 4.510 2.013 -3.225 1.00 42.21 H new ATOM 0 HG21 THR A 2 4.915 4.630 -5.612 1.00 55.34 H new ATOM 0 HG22 THR A 2 3.182 4.577 -6.014 1.00 55.34 H new ATOM 0 HG23 THR A 2 3.699 4.949 -4.352 1.00 55.34 H new ATOM 22 N ALA A 3 1.219 3.190 -6.308 1.00 62.43 N ATOM 23 CA ALA A 3 0.357 3.019 -7.471 1.00 41.03 C ATOM 24 C ALA A 3 1.181 2.808 -8.737 1.00 71.24 C ATOM 25 O ALA A 3 1.977 3.665 -9.123 1.00 53.13 O ATOM 26 CB ALA A 3 -0.558 4.224 -7.630 1.00 72.43 C ATOM 0 H ALA A 3 1.496 4.155 -6.126 1.00 62.43 H new ATOM 0 HA ALA A 3 -0.254 2.130 -7.313 1.00 41.03 H new ATOM 0 HB1 ALA A 3 -1.196 4.083 -8.502 1.00 72.43 H new ATOM 0 HB2 ALA A 3 -1.178 4.330 -6.740 1.00 72.43 H new ATOM 0 HB3 ALA A 3 0.044 5.123 -7.762 1.00 72.43 H new ATOM 32 N CYS A 4 0.985 1.662 -9.381 1.00 11.14 N ATOM 33 CA CYS A 4 1.709 1.336 -10.603 1.00 45.10 C ATOM 34 C CYS A 4 0.745 1.127 -11.767 1.00 63.31 C ATOM 35 O CYS A 4 -0.470 1.065 -11.578 1.00 23.14 O ATOM 36 CB CYS A 4 2.559 0.081 -10.398 1.00 73.52 C ATOM 37 SG CYS A 4 1.635 -1.342 -9.735 1.00 31.32 S ATOM 0 H CYS A 4 0.329 0.943 -9.076 1.00 11.14 H new ATOM 0 HA CYS A 4 2.363 2.174 -10.842 1.00 45.10 H new ATOM 0 HB2 CYS A 4 3.006 -0.202 -11.351 1.00 73.52 H new ATOM 0 HB3 CYS A 4 3.378 0.317 -9.719 1.00 73.52 H new ATOM 42 N SER A 5 1.296 1.019 -12.972 1.00 24.13 N ATOM 43 CA SER A 5 0.485 0.820 -14.168 1.00 3.32 C ATOM 44 C SER A 5 1.156 -0.164 -15.121 1.00 65.51 C ATOM 45 O SER A 5 2.381 -0.183 -15.253 1.00 4.11 O ATOM 46 CB SER A 5 0.250 2.155 -14.878 1.00 31.12 C ATOM 47 OG SER A 5 1.136 3.150 -14.398 1.00 45.54 O ATOM 0 H SER A 5 2.300 1.066 -13.146 1.00 24.13 H new ATOM 0 HA SER A 5 -0.475 0.405 -13.862 1.00 3.32 H new ATOM 0 HB2 SER A 5 0.387 2.029 -15.952 1.00 31.12 H new ATOM 0 HB3 SER A 5 -0.780 2.476 -14.724 1.00 31.12 H new ATOM 0 HG SER A 5 0.967 3.993 -14.868 1.00 45.54 H new ATOM 53 N CYS A 6 0.346 -0.981 -15.786 1.00 42.30 N ATOM 54 CA CYS A 6 0.858 -1.969 -16.727 1.00 64.12 C ATOM 55 C CYS A 6 0.692 -1.487 -18.166 1.00 13.53 C ATOM 56 O CYS A 6 1.387 -1.947 -19.070 1.00 61.55 O ATOM 57 CB CYS A 6 0.138 -3.305 -16.539 1.00 25.03 C ATOM 58 SG CYS A 6 0.910 -4.397 -15.301 1.00 73.43 S ATOM 0 H CYS A 6 -0.669 -0.978 -15.690 1.00 42.30 H new ATOM 0 HA CYS A 6 1.921 -2.106 -16.528 1.00 64.12 H new ATOM 0 HB2 CYS A 6 -0.893 -3.112 -16.245 1.00 25.03 H new ATOM 0 HB3 CYS A 6 0.104 -3.825 -17.496 1.00 25.03 H new ATOM 63 N GLY A 7 -0.236 -0.557 -18.368 1.00 53.25 N ATOM 64 CA GLY A 7 -0.478 -0.027 -19.699 1.00 21.42 C ATOM 65 C GLY A 7 -1.654 0.928 -19.737 1.00 43.53 C ATOM 66 O GLY A 7 -1.478 2.133 -19.921 1.00 30.41 O ATOM 0 H GLY A 7 -0.825 -0.161 -17.635 1.00 53.25 H new ATOM 0 HA2 GLY A 7 0.416 0.488 -20.050 1.00 21.42 H new ATOM 0 HA3 GLY A 7 -0.661 -0.852 -20.388 1.00 21.42 H new ATOM 70 N ASN A 8 -2.857 0.392 -19.565 1.00 62.32 N ATOM 71 CA ASN A 8 -4.067 1.206 -19.584 1.00 60.51 C ATOM 72 C ASN A 8 -4.918 0.944 -18.344 1.00 61.14 C ATOM 73 O ASN A 8 -6.135 1.123 -18.366 1.00 75.32 O ATOM 74 CB ASN A 8 -4.882 0.915 -20.847 1.00 14.15 C ATOM 75 CG ASN A 8 -4.138 1.289 -22.114 1.00 12.11 C ATOM 76 OD1 ASN A 8 -3.537 0.437 -22.768 1.00 24.43 O ATOM 77 ND2 ASN A 8 -4.176 2.568 -22.466 1.00 45.21 N ATOM 0 H ASN A 8 -3.021 -0.603 -19.411 1.00 62.32 H new ATOM 0 HA ASN A 8 -3.770 2.255 -19.584 1.00 60.51 H new ATOM 0 HB2 ASN A 8 -5.135 -0.145 -20.877 1.00 14.15 H new ATOM 0 HB3 ASN A 8 -5.822 1.466 -20.805 1.00 14.15 H new ATOM 0 HD21 ASN A 8 -3.694 2.879 -23.309 1.00 45.21 H new ATOM 0 HD22 ASN A 8 -4.687 3.240 -21.893 1.00 45.21 H new ATOM 84 N SER A 9 -4.267 0.520 -17.266 1.00 52.20 N ATOM 85 CA SER A 9 -4.963 0.231 -16.017 1.00 52.25 C ATOM 86 C SER A 9 -4.064 0.509 -14.817 1.00 62.42 C ATOM 87 O SER A 9 -2.861 0.729 -14.964 1.00 54.32 O ATOM 88 CB SER A 9 -5.428 -1.227 -15.994 1.00 55.15 C ATOM 89 OG SER A 9 -6.491 -1.408 -15.074 1.00 74.14 O ATOM 0 H SER A 9 -3.259 0.369 -17.232 1.00 52.20 H new ATOM 0 HA SER A 9 -5.834 0.884 -15.955 1.00 52.25 H new ATOM 0 HB2 SER A 9 -5.751 -1.525 -16.991 1.00 55.15 H new ATOM 0 HB3 SER A 9 -4.594 -1.874 -15.723 1.00 55.15 H new ATOM 0 HG SER A 9 -6.772 -2.347 -15.079 1.00 74.14 H new ATOM 95 N LYS A 10 -4.655 0.496 -13.628 1.00 12.51 N ATOM 96 CA LYS A 10 -3.911 0.745 -12.400 1.00 1.24 C ATOM 97 C LYS A 10 -3.671 -0.553 -11.635 1.00 54.45 C ATOM 98 O LYS A 10 -4.495 -1.467 -11.671 1.00 5.43 O ATOM 99 CB LYS A 10 -4.665 1.739 -11.513 1.00 51.32 C ATOM 100 CG LYS A 10 -5.209 2.938 -12.270 1.00 62.24 C ATOM 101 CD LYS A 10 -6.641 2.708 -12.725 1.00 44.43 C ATOM 102 CE LYS A 10 -7.383 4.022 -12.915 1.00 63.30 C ATOM 103 NZ LYS A 10 -8.857 3.821 -12.977 1.00 12.22 N ATOM 0 H LYS A 10 -5.649 0.315 -13.489 1.00 12.51 H new ATOM 0 HA LYS A 10 -2.945 1.170 -12.672 1.00 1.24 H new ATOM 0 HB2 LYS A 10 -5.491 1.223 -11.024 1.00 51.32 H new ATOM 0 HB3 LYS A 10 -3.998 2.089 -10.726 1.00 51.32 H new ATOM 0 HG2 LYS A 10 -5.166 3.821 -11.633 1.00 62.24 H new ATOM 0 HG3 LYS A 10 -4.579 3.139 -13.136 1.00 62.24 H new ATOM 0 HD2 LYS A 10 -6.641 2.150 -13.661 1.00 44.43 H new ATOM 0 HD3 LYS A 10 -7.164 2.097 -11.990 1.00 44.43 H new ATOM 0 HE2 LYS A 10 -7.143 4.697 -12.094 1.00 63.30 H new ATOM 0 HE3 LYS A 10 -7.043 4.502 -13.832 1.00 63.30 H new ATOM 0 HZ1 LYS A 10 -9.327 4.739 -13.107 1.00 12.22 H new ATOM 0 HZ2 LYS A 10 -9.089 3.197 -13.776 1.00 12.22 H new ATOM 0 HZ3 LYS A 10 -9.186 3.386 -12.091 1.00 12.22 H new ATOM 117 N GLY A 11 -2.538 -0.627 -10.942 1.00 72.23 N ATOM 118 CA GLY A 11 -2.212 -1.817 -10.179 1.00 75.20 C ATOM 119 C GLY A 11 -1.542 -1.494 -8.858 1.00 40.44 C ATOM 120 O GLY A 11 -1.307 -0.326 -8.544 1.00 71.11 O ATOM 0 H GLY A 11 -1.841 0.116 -10.896 1.00 72.23 H new ATOM 0 HA2 GLY A 11 -3.123 -2.385 -9.991 1.00 75.20 H new ATOM 0 HA3 GLY A 11 -1.555 -2.455 -10.770 1.00 75.20 H new ATOM 124 N ILE A 12 -1.234 -2.528 -8.084 1.00 1.44 N ATOM 125 CA ILE A 12 -0.586 -2.347 -6.790 1.00 43.15 C ATOM 126 C ILE A 12 0.882 -2.753 -6.848 1.00 63.15 C ATOM 127 O ILE A 12 1.208 -3.894 -7.178 1.00 45.20 O ATOM 128 CB ILE A 12 -1.290 -3.162 -5.689 1.00 60.54 C ATOM 129 CG1 ILE A 12 -2.754 -2.734 -5.564 1.00 61.54 C ATOM 130 CG2 ILE A 12 -0.568 -2.993 -4.361 1.00 62.03 C ATOM 131 CD1 ILE A 12 -2.927 -1.295 -5.131 1.00 74.30 C ATOM 0 H ILE A 12 -1.422 -3.500 -8.329 1.00 1.44 H new ATOM 0 HA ILE A 12 -0.657 -1.287 -6.547 1.00 43.15 H new ATOM 0 HB ILE A 12 -1.262 -4.216 -5.964 1.00 60.54 H new ATOM 0 HG12 ILE A 12 -3.250 -2.878 -6.524 1.00 61.54 H new ATOM 0 HG13 ILE A 12 -3.254 -3.384 -4.846 1.00 61.54 H new ATOM 0 HG21 ILE A 12 -1.078 -3.575 -3.593 1.00 62.03 H new ATOM 0 HG22 ILE A 12 0.460 -3.342 -4.459 1.00 62.03 H new ATOM 0 HG23 ILE A 12 -0.568 -1.940 -4.078 1.00 62.03 H new ATOM 0 HD11 ILE A 12 -3.989 -1.061 -5.063 1.00 74.30 H new ATOM 0 HD12 ILE A 12 -2.460 -1.150 -4.157 1.00 74.30 H new ATOM 0 HD13 ILE A 12 -2.456 -0.636 -5.861 1.00 74.30 H new ATOM 143 N TYR A 13 1.764 -1.814 -6.526 1.00 74.02 N ATOM 144 CA TYR A 13 3.198 -2.073 -6.542 1.00 20.22 C ATOM 145 C TYR A 13 3.644 -2.751 -5.250 1.00 62.10 C ATOM 146 O TYR A 13 3.577 -2.161 -4.171 1.00 62.03 O ATOM 147 CB TYR A 13 3.972 -0.769 -6.739 1.00 71.44 C ATOM 148 CG TYR A 13 5.451 -0.892 -6.448 1.00 12.34 C ATOM 149 CD1 TYR A 13 6.173 -2.001 -6.869 1.00 60.13 C ATOM 150 CD2 TYR A 13 6.125 0.103 -5.750 1.00 65.31 C ATOM 151 CE1 TYR A 13 7.524 -2.117 -6.603 1.00 51.04 C ATOM 152 CE2 TYR A 13 7.476 -0.004 -5.481 1.00 64.12 C ATOM 153 CZ TYR A 13 8.171 -1.116 -5.910 1.00 34.52 C ATOM 154 OH TYR A 13 9.516 -1.228 -5.644 1.00 25.31 O ATOM 0 H TYR A 13 1.510 -0.865 -6.250 1.00 74.02 H new ATOM 0 HA TYR A 13 3.410 -2.743 -7.375 1.00 20.22 H new ATOM 0 HB2 TYR A 13 3.840 -0.429 -7.766 1.00 71.44 H new ATOM 0 HB3 TYR A 13 3.546 -0.002 -6.092 1.00 71.44 H new ATOM 0 HD1 TYR A 13 5.670 -2.786 -7.414 1.00 60.13 H new ATOM 0 HD2 TYR A 13 5.584 0.974 -5.412 1.00 65.31 H new ATOM 0 HE1 TYR A 13 8.070 -2.987 -6.936 1.00 51.04 H new ATOM 0 HE2 TYR A 13 7.985 0.778 -4.938 1.00 64.12 H new ATOM 0 HH TYR A 13 9.683 -1.010 -4.703 1.00 25.31 H new ATOM 164 N TRP A 14 4.099 -3.993 -5.367 1.00 3.21 N ATOM 165 CA TRP A 14 4.556 -4.752 -4.209 1.00 62.24 C ATOM 166 C TRP A 14 6.079 -4.764 -4.133 1.00 43.13 C ATOM 167 O TRP A 14 6.754 -5.223 -5.056 1.00 53.20 O ATOM 168 CB TRP A 14 4.026 -6.186 -4.270 1.00 51.23 C ATOM 169 CG TRP A 14 2.529 -6.264 -4.271 1.00 33.43 C ATOM 170 CD1 TRP A 14 1.700 -6.112 -5.346 1.00 25.32 C ATOM 171 CD2 TRP A 14 1.684 -6.515 -3.143 1.00 12.31 C ATOM 172 NE1 TRP A 14 0.391 -6.251 -4.954 1.00 64.54 N ATOM 173 CE2 TRP A 14 0.354 -6.499 -3.607 1.00 74.31 C ATOM 174 CE3 TRP A 14 1.920 -6.751 -1.786 1.00 21.33 C ATOM 175 CZ2 TRP A 14 -0.731 -6.711 -2.762 1.00 74.31 C ATOM 176 CZ3 TRP A 14 0.842 -6.960 -0.949 1.00 21.23 C ATOM 177 CH2 TRP A 14 -0.471 -6.941 -1.438 1.00 12.21 C ATOM 0 H TRP A 14 4.161 -4.496 -6.252 1.00 3.21 H new ATOM 0 HA TRP A 14 4.169 -4.267 -3.313 1.00 62.24 H new ATOM 0 HB2 TRP A 14 4.409 -6.670 -5.169 1.00 51.23 H new ATOM 0 HB3 TRP A 14 4.412 -6.745 -3.418 1.00 51.23 H new ATOM 0 HD1 TRP A 14 2.026 -5.912 -6.356 1.00 25.32 H new ATOM 0 HE1 TRP A 14 -0.422 -6.181 -5.566 1.00 64.54 H new ATOM 0 HE3 TRP A 14 2.928 -6.770 -1.399 1.00 21.33 H new ATOM 0 HZ2 TRP A 14 -1.743 -6.695 -3.138 1.00 74.31 H new ATOM 0 HZ3 TRP A 14 1.014 -7.141 0.102 1.00 21.23 H new ATOM 0 HH2 TRP A 14 -1.293 -7.111 -0.758 1.00 12.21 H new ATOM 188 N PHE A 15 6.616 -4.257 -3.028 1.00 61.41 N ATOM 189 CA PHE A 15 8.060 -4.209 -2.833 1.00 23.22 C ATOM 190 C PHE A 15 8.636 -5.614 -2.682 1.00 62.02 C ATOM 191 O PHE A 15 8.334 -6.321 -1.720 1.00 61.11 O ATOM 192 CB PHE A 15 8.402 -3.372 -1.599 1.00 11.45 C ATOM 193 CG PHE A 15 8.385 -1.892 -1.855 1.00 42.22 C ATOM 194 CD1 PHE A 15 9.417 -1.284 -2.553 1.00 61.10 C ATOM 195 CD2 PHE A 15 7.338 -1.108 -1.398 1.00 42.23 C ATOM 196 CE1 PHE A 15 9.405 0.077 -2.792 1.00 61.40 C ATOM 197 CE2 PHE A 15 7.320 0.254 -1.634 1.00 62.03 C ATOM 198 CZ PHE A 15 8.355 0.848 -2.331 1.00 62.32 C ATOM 0 H PHE A 15 6.073 -3.874 -2.254 1.00 61.41 H new ATOM 0 HA PHE A 15 8.504 -3.745 -3.714 1.00 23.22 H new ATOM 0 HB2 PHE A 15 7.692 -3.603 -0.805 1.00 11.45 H new ATOM 0 HB3 PHE A 15 9.390 -3.659 -1.238 1.00 11.45 H new ATOM 0 HD1 PHE A 15 10.241 -1.882 -2.915 1.00 61.10 H new ATOM 0 HD2 PHE A 15 6.527 -1.566 -0.851 1.00 42.23 H new ATOM 0 HE1 PHE A 15 10.215 0.537 -3.338 1.00 61.40 H new ATOM 0 HE2 PHE A 15 6.497 0.854 -1.274 1.00 62.03 H new ATOM 0 HZ PHE A 15 8.343 1.912 -2.515 1.00 62.32 H new ATOM 208 N TYR A 16 9.467 -6.012 -3.640 1.00 33.11 N ATOM 209 CA TYR A 16 10.083 -7.334 -3.616 1.00 53.41 C ATOM 210 C TYR A 16 9.025 -8.426 -3.482 1.00 3.43 C ATOM 211 O TYR A 16 8.958 -9.118 -2.467 1.00 23.43 O ATOM 212 CB TYR A 16 11.083 -7.433 -2.464 1.00 21.31 C ATOM 213 CG TYR A 16 12.257 -6.490 -2.598 1.00 2.42 C ATOM 214 CD1 TYR A 16 12.117 -5.133 -2.335 1.00 5.02 C ATOM 215 CD2 TYR A 16 13.507 -6.956 -2.988 1.00 31.31 C ATOM 216 CE1 TYR A 16 13.187 -4.268 -2.458 1.00 24.11 C ATOM 217 CE2 TYR A 16 14.583 -6.098 -3.112 1.00 72.40 C ATOM 218 CZ TYR A 16 14.418 -4.755 -2.846 1.00 0.20 C ATOM 219 OH TYR A 16 15.487 -3.897 -2.968 1.00 51.11 O ATOM 0 H TYR A 16 9.729 -5.439 -4.442 1.00 33.11 H new ATOM 0 HA TYR A 16 10.610 -7.478 -4.559 1.00 53.41 H new ATOM 0 HB2 TYR A 16 10.566 -7.226 -1.527 1.00 21.31 H new ATOM 0 HB3 TYR A 16 11.455 -8.456 -2.404 1.00 21.31 H new ATOM 0 HD1 TYR A 16 11.155 -4.748 -2.029 1.00 5.02 H new ATOM 0 HD2 TYR A 16 13.640 -8.007 -3.198 1.00 31.31 H new ATOM 0 HE1 TYR A 16 13.060 -3.216 -2.251 1.00 24.11 H new ATOM 0 HE2 TYR A 16 15.548 -6.477 -3.416 1.00 72.40 H new ATOM 0 HH TYR A 16 16.280 -4.400 -3.248 1.00 51.11 H new ATOM 229 N ARG A 17 8.201 -8.573 -4.515 1.00 3.34 N ATOM 230 CA ARG A 17 7.147 -9.579 -4.513 1.00 20.30 C ATOM 231 C ARG A 17 6.852 -10.060 -5.931 1.00 61.52 C ATOM 232 O ARG A 17 5.866 -9.667 -6.554 1.00 33.45 O ATOM 233 CB ARG A 17 5.874 -9.013 -3.881 1.00 33.24 C ATOM 234 CG ARG A 17 5.677 -9.430 -2.432 1.00 14.03 C ATOM 235 CD ARG A 17 4.389 -8.860 -1.858 1.00 42.33 C ATOM 236 NE ARG A 17 3.836 -9.707 -0.805 1.00 51.55 N ATOM 237 CZ ARG A 17 4.372 -9.819 0.405 1.00 63.31 C ATOM 238 NH1 ARG A 17 5.469 -9.141 0.713 1.00 0.33 N ATOM 239 NH2 ARG A 17 3.811 -10.611 1.310 1.00 40.31 N ATOM 0 H ARG A 17 8.244 -8.008 -5.363 1.00 3.34 H new ATOM 0 HA ARG A 17 7.491 -10.429 -3.923 1.00 20.30 H new ATOM 0 HB2 ARG A 17 5.904 -7.925 -3.936 1.00 33.24 H new ATOM 0 HB3 ARG A 17 5.013 -9.339 -4.464 1.00 33.24 H new ATOM 0 HG2 ARG A 17 5.656 -10.518 -2.365 1.00 14.03 H new ATOM 0 HG3 ARG A 17 6.524 -9.090 -1.836 1.00 14.03 H new ATOM 0 HD2 ARG A 17 4.580 -7.864 -1.459 1.00 42.33 H new ATOM 0 HD3 ARG A 17 3.655 -8.748 -2.656 1.00 42.33 H new ATOM 0 HE ARG A 17 2.992 -10.242 -1.010 1.00 51.55 H new ATOM 0 HH11 ARG A 17 5.903 -8.532 0.020 1.00 0.33 H new ATOM 0 HH12 ARG A 17 5.879 -9.229 1.643 1.00 0.33 H new ATOM 0 HH21 ARG A 17 2.967 -11.135 1.077 1.00 40.31 H new ATOM 0 HH22 ARG A 17 4.224 -10.696 2.239 1.00 40.31 H new ATOM 253 N PRO A 18 7.729 -10.930 -6.454 1.00 52.13 N ATOM 254 CA PRO A 18 7.584 -11.484 -7.804 1.00 12.32 C ATOM 255 C PRO A 18 6.410 -12.451 -7.912 1.00 15.30 C ATOM 256 O PRO A 18 6.048 -12.884 -9.006 1.00 51.40 O ATOM 257 CB PRO A 18 8.906 -12.221 -8.029 1.00 30.03 C ATOM 258 CG PRO A 18 9.387 -12.562 -6.660 1.00 30.20 C ATOM 259 CD PRO A 18 8.927 -11.442 -5.768 1.00 40.35 C ATOM 0 HA PRO A 18 7.381 -10.708 -8.543 1.00 12.32 H new ATOM 0 HB2 PRO A 18 8.762 -13.117 -8.633 1.00 30.03 H new ATOM 0 HB3 PRO A 18 9.624 -11.593 -8.556 1.00 30.03 H new ATOM 0 HG2 PRO A 18 8.978 -13.517 -6.329 1.00 30.20 H new ATOM 0 HG3 PRO A 18 10.473 -12.656 -6.640 1.00 30.20 H new ATOM 0 HD2 PRO A 18 8.694 -11.797 -4.764 1.00 40.35 H new ATOM 0 HD3 PRO A 18 9.691 -10.671 -5.664 1.00 40.35 H new ATOM 267 N SER A 19 5.817 -12.785 -6.770 1.00 4.34 N ATOM 268 CA SER A 19 4.686 -13.703 -6.736 1.00 23.23 C ATOM 269 C SER A 19 3.479 -13.053 -6.065 1.00 62.41 C ATOM 270 O SER A 19 3.426 -12.928 -4.842 1.00 2.23 O ATOM 271 CB SER A 19 5.066 -14.986 -5.994 1.00 32.24 C ATOM 272 OG SER A 19 6.144 -15.646 -6.634 1.00 51.22 O ATOM 0 H SER A 19 6.102 -12.433 -5.856 1.00 4.34 H new ATOM 0 HA SER A 19 4.419 -13.951 -7.763 1.00 23.23 H new ATOM 0 HB2 SER A 19 5.340 -14.748 -4.966 1.00 32.24 H new ATOM 0 HB3 SER A 19 4.204 -15.652 -5.948 1.00 32.24 H new ATOM 0 HG SER A 19 6.368 -16.462 -6.139 1.00 51.22 H new ATOM 278 N CYS A 20 2.511 -12.642 -6.876 1.00 54.23 N ATOM 279 CA CYS A 20 1.303 -12.004 -6.365 1.00 24.52 C ATOM 280 C CYS A 20 0.668 -12.847 -5.263 1.00 21.31 C ATOM 281 O CYS A 20 0.862 -14.061 -5.185 1.00 4.15 O ATOM 282 CB CYS A 20 0.298 -11.785 -7.498 1.00 2.14 C ATOM 283 SG CYS A 20 0.790 -10.498 -8.689 1.00 55.51 S ATOM 0 H CYS A 20 2.539 -12.739 -7.891 1.00 54.23 H new ATOM 0 HA CYS A 20 1.582 -11.038 -5.945 1.00 24.52 H new ATOM 0 HB2 CYS A 20 0.158 -12.725 -8.032 1.00 2.14 H new ATOM 0 HB3 CYS A 20 -0.667 -11.517 -7.067 1.00 2.14 H new ATOM 288 N PRO A 21 -0.110 -12.190 -4.390 1.00 21.05 N ATOM 289 CA PRO A 21 -0.790 -12.859 -3.276 1.00 42.31 C ATOM 290 C PRO A 21 -1.919 -13.768 -3.749 1.00 51.21 C ATOM 291 O PRO A 21 -2.352 -13.691 -4.900 1.00 24.44 O ATOM 292 CB PRO A 21 -1.348 -11.696 -2.452 1.00 43.13 C ATOM 293 CG PRO A 21 -1.500 -10.580 -3.426 1.00 43.30 C ATOM 294 CD PRO A 21 -0.386 -10.744 -4.422 1.00 64.31 C ATOM 0 HA PRO A 21 -0.117 -13.510 -2.718 1.00 42.31 H new ATOM 0 HB2 PRO A 21 -2.303 -11.956 -1.996 1.00 43.13 H new ATOM 0 HB3 PRO A 21 -0.671 -11.425 -1.642 1.00 43.13 H new ATOM 0 HG2 PRO A 21 -2.472 -10.621 -3.918 1.00 43.30 H new ATOM 0 HG3 PRO A 21 -1.437 -9.614 -2.925 1.00 43.30 H new ATOM 0 HD2 PRO A 21 -0.685 -10.414 -5.417 1.00 64.31 H new ATOM 0 HD3 PRO A 21 0.492 -10.161 -4.143 1.00 64.31 H new ATOM 302 N THR A 22 -2.396 -14.627 -2.853 1.00 64.33 N ATOM 303 CA THR A 22 -3.475 -15.551 -3.179 1.00 41.14 C ATOM 304 C THR A 22 -4.806 -15.057 -2.627 1.00 75.42 C ATOM 305 O THR A 22 -5.870 -15.392 -3.151 1.00 25.54 O ATOM 306 CB THR A 22 -3.194 -16.961 -2.627 1.00 22.23 C ATOM 307 OG1 THR A 22 -3.186 -16.933 -1.195 1.00 21.44 O ATOM 308 CG2 THR A 22 -1.859 -17.486 -3.135 1.00 13.30 C ATOM 0 H THR A 22 -2.052 -14.702 -1.896 1.00 64.33 H new ATOM 0 HA THR A 22 -3.531 -15.600 -4.266 1.00 41.14 H new ATOM 0 HB THR A 22 -3.984 -17.627 -2.974 1.00 22.23 H new ATOM 0 HG1 THR A 22 -3.008 -17.833 -0.851 1.00 21.44 H new ATOM 0 HG21 THR A 22 -1.683 -18.483 -2.732 1.00 13.30 H new ATOM 0 HG22 THR A 22 -1.877 -17.533 -4.224 1.00 13.30 H new ATOM 0 HG23 THR A 22 -1.060 -16.818 -2.814 1.00 13.30 H new ATOM 316 N ASP A 23 -4.742 -14.258 -1.568 1.00 10.31 N ATOM 317 CA ASP A 23 -5.944 -13.716 -0.945 1.00 14.24 C ATOM 318 C ASP A 23 -6.636 -12.721 -1.872 1.00 63.43 C ATOM 319 O ASP A 23 -7.844 -12.505 -1.777 1.00 51.00 O ATOM 320 CB ASP A 23 -5.596 -13.037 0.381 1.00 31.42 C ATOM 321 CG ASP A 23 -5.094 -14.022 1.420 1.00 42.40 C ATOM 322 OD1 ASP A 23 -5.792 -15.025 1.673 1.00 1.25 O ATOM 323 OD2 ASP A 23 -4.001 -13.788 1.977 1.00 1.31 O ATOM 0 H ASP A 23 -3.870 -13.971 -1.123 1.00 10.31 H new ATOM 0 HA ASP A 23 -6.627 -14.543 -0.753 1.00 14.24 H new ATOM 0 HB2 ASP A 23 -4.835 -12.276 0.208 1.00 31.42 H new ATOM 0 HB3 ASP A 23 -6.477 -12.524 0.766 1.00 31.42 H new ATOM 328 N ARG A 24 -5.861 -12.119 -2.769 1.00 42.40 N ATOM 329 CA ARG A 24 -6.398 -11.146 -3.712 1.00 11.41 C ATOM 330 C ARG A 24 -6.859 -11.830 -4.996 1.00 14.24 C ATOM 331 O ARG A 24 -6.697 -13.039 -5.160 1.00 53.32 O ATOM 332 CB ARG A 24 -5.346 -10.084 -4.037 1.00 61.14 C ATOM 333 CG ARG A 24 -4.771 -9.400 -2.809 1.00 4.03 C ATOM 334 CD ARG A 24 -5.704 -8.320 -2.284 1.00 62.30 C ATOM 335 NE ARG A 24 -6.805 -8.879 -1.504 1.00 63.10 N ATOM 336 CZ ARG A 24 -7.685 -8.138 -0.838 1.00 64.03 C ATOM 337 NH1 ARG A 24 -7.593 -6.816 -0.859 1.00 24.25 N ATOM 338 NH2 ARG A 24 -8.659 -8.721 -0.151 1.00 45.25 N ATOM 0 H ARG A 24 -4.859 -12.288 -2.862 1.00 42.40 H new ATOM 0 HA ARG A 24 -7.259 -10.665 -3.248 1.00 11.41 H new ATOM 0 HB2 ARG A 24 -4.534 -10.548 -4.597 1.00 61.14 H new ATOM 0 HB3 ARG A 24 -5.791 -9.331 -4.687 1.00 61.14 H new ATOM 0 HG2 ARG A 24 -4.594 -10.140 -2.029 1.00 4.03 H new ATOM 0 HG3 ARG A 24 -3.805 -8.959 -3.056 1.00 4.03 H new ATOM 0 HD2 ARG A 24 -5.139 -7.622 -1.665 1.00 62.30 H new ATOM 0 HD3 ARG A 24 -6.106 -7.750 -3.122 1.00 62.30 H new ATOM 0 HE ARG A 24 -6.904 -9.894 -1.468 1.00 63.10 H new ATOM 0 HH11 ARG A 24 -6.846 -6.365 -1.387 1.00 24.25 H new ATOM 0 HH12 ARG A 24 -8.269 -6.250 -0.347 1.00 24.25 H new ATOM 0 HH21 ARG A 24 -8.733 -9.738 -0.134 1.00 45.25 H new ATOM 0 HH22 ARG A 24 -9.334 -8.152 0.360 1.00 45.25 H new ATOM 352 N GLY A 25 -7.436 -11.048 -5.903 1.00 52.20 N ATOM 353 CA GLY A 25 -7.913 -11.596 -7.159 1.00 71.13 C ATOM 354 C GLY A 25 -7.238 -10.964 -8.361 1.00 34.11 C ATOM 355 O GLY A 25 -7.906 -10.431 -9.248 1.00 3.00 O ATOM 0 H GLY A 25 -7.582 -10.045 -5.790 1.00 52.20 H new ATOM 0 HA2 GLY A 25 -7.738 -12.672 -7.172 1.00 71.13 H new ATOM 0 HA3 GLY A 25 -8.990 -11.447 -7.231 1.00 71.13 H new ATOM 359 N TYR A 26 -5.912 -11.021 -8.390 1.00 25.02 N ATOM 360 CA TYR A 26 -5.146 -10.446 -9.490 1.00 2.44 C ATOM 361 C TYR A 26 -5.030 -11.432 -10.648 1.00 22.55 C ATOM 362 O TYR A 26 -4.930 -12.642 -10.441 1.00 74.31 O ATOM 363 CB TYR A 26 -3.751 -10.040 -9.009 1.00 64.22 C ATOM 364 CG TYR A 26 -3.769 -9.060 -7.858 1.00 63.53 C ATOM 365 CD1 TYR A 26 -4.564 -7.923 -7.901 1.00 12.55 C ATOM 366 CD2 TYR A 26 -2.989 -9.272 -6.728 1.00 44.43 C ATOM 367 CE1 TYR A 26 -4.582 -7.024 -6.851 1.00 15.41 C ATOM 368 CE2 TYR A 26 -3.002 -8.380 -5.674 1.00 1.43 C ATOM 369 CZ TYR A 26 -3.800 -7.258 -5.740 1.00 14.40 C ATOM 370 OH TYR A 26 -3.816 -6.366 -4.691 1.00 43.44 O ATOM 0 H TYR A 26 -5.344 -11.459 -7.665 1.00 25.02 H new ATOM 0 HA TYR A 26 -5.674 -9.560 -9.843 1.00 2.44 H new ATOM 0 HB2 TYR A 26 -3.206 -10.934 -8.706 1.00 64.22 H new ATOM 0 HB3 TYR A 26 -3.203 -9.600 -9.842 1.00 64.22 H new ATOM 0 HD1 TYR A 26 -5.179 -7.738 -8.769 1.00 12.55 H new ATOM 0 HD2 TYR A 26 -2.362 -10.149 -6.673 1.00 44.43 H new ATOM 0 HE1 TYR A 26 -5.205 -6.143 -6.901 1.00 15.41 H new ATOM 0 HE2 TYR A 26 -2.390 -8.560 -4.803 1.00 1.43 H new ATOM 0 HH TYR A 26 -3.639 -6.843 -3.853 1.00 43.44 H new ATOM 380 N THR A 27 -5.043 -10.907 -11.868 1.00 13.10 N ATOM 381 CA THR A 27 -4.940 -11.739 -13.060 1.00 41.45 C ATOM 382 C THR A 27 -3.590 -11.557 -13.743 1.00 2.33 C ATOM 383 O THR A 27 -2.897 -12.529 -14.040 1.00 32.40 O ATOM 384 CB THR A 27 -6.060 -11.416 -14.068 1.00 23.11 C ATOM 385 OG1 THR A 27 -6.191 -9.998 -14.218 1.00 25.43 O ATOM 386 CG2 THR A 27 -7.385 -12.008 -13.613 1.00 22.41 C ATOM 0 H THR A 27 -5.124 -9.908 -12.057 1.00 13.10 H new ATOM 0 HA THR A 27 -5.042 -12.774 -12.733 1.00 41.45 H new ATOM 0 HB THR A 27 -5.793 -11.859 -15.028 1.00 23.11 H new ATOM 0 HG1 THR A 27 -6.904 -9.802 -14.861 1.00 25.43 H new ATOM 0 HG21 THR A 27 -8.160 -11.767 -14.340 1.00 22.41 H new ATOM 0 HG22 THR A 27 -7.290 -13.091 -13.529 1.00 22.41 H new ATOM 0 HG23 THR A 27 -7.656 -11.591 -12.643 1.00 22.41 H new ATOM 394 N GLY A 28 -3.219 -10.304 -13.988 1.00 51.23 N ATOM 395 CA GLY A 28 -1.952 -10.018 -14.634 1.00 42.12 C ATOM 396 C GLY A 28 -0.985 -9.293 -13.719 1.00 4.34 C ATOM 397 O GLY A 28 -1.400 -8.573 -12.810 1.00 75.42 O ATOM 0 H GLY A 28 -3.774 -9.482 -13.750 1.00 51.23 H new ATOM 0 HA2 GLY A 28 -1.500 -10.951 -14.969 1.00 42.12 H new ATOM 0 HA3 GLY A 28 -2.129 -9.413 -15.523 1.00 42.12 H new ATOM 401 N SER A 29 0.309 -9.483 -13.956 1.00 32.01 N ATOM 402 CA SER A 29 1.338 -8.846 -13.143 1.00 13.34 C ATOM 403 C SER A 29 2.531 -8.435 -13.999 1.00 42.01 C ATOM 404 O SER A 29 3.003 -9.204 -14.837 1.00 11.44 O ATOM 405 CB SER A 29 1.795 -9.791 -12.030 1.00 22.04 C ATOM 406 OG SER A 29 2.667 -10.789 -12.534 1.00 54.40 O ATOM 0 H SER A 29 0.670 -10.074 -14.705 1.00 32.01 H new ATOM 0 HA SER A 29 0.909 -7.949 -12.696 1.00 13.34 H new ATOM 0 HB2 SER A 29 2.301 -9.222 -11.250 1.00 22.04 H new ATOM 0 HB3 SER A 29 0.927 -10.262 -11.569 1.00 22.04 H new ATOM 0 HG SER A 29 2.946 -11.379 -11.803 1.00 54.40 H new ATOM 412 N CYS A 30 3.014 -7.216 -13.783 1.00 1.32 N ATOM 413 CA CYS A 30 4.152 -6.700 -14.534 1.00 31.11 C ATOM 414 C CYS A 30 5.322 -6.391 -13.605 1.00 21.53 C ATOM 415 O CYS A 30 5.184 -5.630 -12.647 1.00 44.04 O ATOM 416 CB CYS A 30 3.752 -5.440 -15.304 1.00 43.10 C ATOM 417 SG CYS A 30 2.199 -5.603 -16.243 1.00 4.44 S ATOM 0 H CYS A 30 2.635 -6.567 -13.094 1.00 1.32 H new ATOM 0 HA CYS A 30 4.466 -7.467 -15.242 1.00 31.11 H new ATOM 0 HB2 CYS A 30 3.654 -4.613 -14.600 1.00 43.10 H new ATOM 0 HB3 CYS A 30 4.555 -5.178 -15.993 1.00 43.10 H new ATOM 422 N ARG A 31 6.475 -6.988 -13.895 1.00 74.31 N ATOM 423 CA ARG A 31 7.669 -6.778 -13.085 1.00 75.41 C ATOM 424 C ARG A 31 7.946 -5.290 -12.902 1.00 0.41 C ATOM 425 O ARG A 31 7.656 -4.480 -13.783 1.00 64.34 O ATOM 426 CB ARG A 31 8.876 -7.457 -13.734 1.00 34.32 C ATOM 427 CG ARG A 31 9.367 -6.756 -14.989 1.00 45.30 C ATOM 428 CD ARG A 31 10.780 -6.218 -14.811 1.00 72.53 C ATOM 429 NE ARG A 31 10.953 -4.915 -15.445 1.00 24.04 N ATOM 430 CZ ARG A 31 12.112 -4.267 -15.485 1.00 51.53 C ATOM 431 NH1 ARG A 31 13.193 -4.799 -14.932 1.00 40.45 N ATOM 432 NH2 ARG A 31 12.191 -3.083 -16.081 1.00 3.01 N ATOM 0 H ARG A 31 6.607 -7.620 -14.684 1.00 74.31 H new ATOM 0 HA ARG A 31 7.496 -7.221 -12.104 1.00 75.41 H new ATOM 0 HB2 ARG A 31 9.690 -7.501 -13.010 1.00 34.32 H new ATOM 0 HB3 ARG A 31 8.614 -8.486 -13.982 1.00 34.32 H new ATOM 0 HG2 ARG A 31 9.344 -7.451 -15.828 1.00 45.30 H new ATOM 0 HG3 ARG A 31 8.693 -5.936 -15.236 1.00 45.30 H new ATOM 0 HD2 ARG A 31 11.006 -6.137 -13.748 1.00 72.53 H new ATOM 0 HD3 ARG A 31 11.493 -6.925 -15.235 1.00 72.53 H new ATOM 0 HE ARG A 31 10.141 -4.478 -15.881 1.00 24.04 H new ATOM 0 HH11 ARG A 31 13.136 -5.709 -14.474 1.00 40.45 H new ATOM 0 HH12 ARG A 31 14.081 -4.299 -14.965 1.00 40.45 H new ATOM 0 HH21 ARG A 31 11.362 -2.671 -16.508 1.00 3.01 H new ATOM 0 HH22 ARG A 31 13.081 -2.586 -16.111 1.00 3.01 H new ATOM 446 N TYR A 32 8.509 -4.935 -11.752 1.00 75.22 N ATOM 447 CA TYR A 32 8.823 -3.543 -11.451 1.00 51.23 C ATOM 448 C TYR A 32 10.326 -3.348 -11.286 1.00 4.34 C ATOM 449 O TYR A 32 11.091 -4.313 -11.266 1.00 2.51 O ATOM 450 CB TYR A 32 8.097 -3.097 -10.182 1.00 14.24 C ATOM 451 CG TYR A 32 7.766 -1.622 -10.159 1.00 70.11 C ATOM 452 CD1 TYR A 32 6.757 -1.103 -10.962 1.00 73.50 C ATOM 453 CD2 TYR A 32 8.461 -0.746 -9.335 1.00 25.11 C ATOM 454 CE1 TYR A 32 6.453 0.244 -10.946 1.00 12.21 C ATOM 455 CE2 TYR A 32 8.163 0.602 -9.311 1.00 14.52 C ATOM 456 CZ TYR A 32 7.157 1.092 -10.119 1.00 2.22 C ATOM 457 OH TYR A 32 6.856 2.435 -10.099 1.00 23.23 O ATOM 0 H TYR A 32 8.757 -5.592 -11.013 1.00 75.22 H new ATOM 0 HA TYR A 32 8.485 -2.932 -12.288 1.00 51.23 H new ATOM 0 HB2 TYR A 32 7.175 -3.669 -10.081 1.00 14.24 H new ATOM 0 HB3 TYR A 32 8.716 -3.335 -9.317 1.00 14.24 H new ATOM 0 HD1 TYR A 32 6.201 -1.765 -11.610 1.00 73.50 H new ATOM 0 HD2 TYR A 32 9.249 -1.126 -8.702 1.00 25.11 H new ATOM 0 HE1 TYR A 32 5.668 0.631 -11.578 1.00 12.21 H new ATOM 0 HE2 TYR A 32 8.714 1.269 -8.664 1.00 14.52 H new ATOM 0 HH TYR A 32 7.444 2.892 -9.462 1.00 23.23 H new ATOM 467 N PHE A 33 10.744 -2.091 -11.167 1.00 64.02 N ATOM 468 CA PHE A 33 12.156 -1.767 -11.004 1.00 42.30 C ATOM 469 C PHE A 33 12.748 -2.505 -9.807 1.00 2.45 C ATOM 470 O PHE A 33 13.795 -3.147 -9.913 1.00 13.30 O ATOM 471 CB PHE A 33 12.338 -0.258 -10.828 1.00 12.43 C ATOM 472 CG PHE A 33 13.688 0.238 -11.262 1.00 74.50 C ATOM 473 CD1 PHE A 33 14.014 0.310 -12.607 1.00 60.30 C ATOM 474 CD2 PHE A 33 14.630 0.632 -10.325 1.00 61.44 C ATOM 475 CE1 PHE A 33 15.255 0.766 -13.009 1.00 52.14 C ATOM 476 CE2 PHE A 33 15.872 1.089 -10.723 1.00 31.02 C ATOM 477 CZ PHE A 33 16.185 1.155 -12.067 1.00 3.22 C ATOM 0 H PHE A 33 10.124 -1.281 -11.181 1.00 64.02 H new ATOM 0 HA PHE A 33 12.683 -2.087 -11.903 1.00 42.30 H new ATOM 0 HB2 PHE A 33 11.568 0.262 -11.399 1.00 12.43 H new ATOM 0 HB3 PHE A 33 12.185 -0.002 -9.780 1.00 12.43 H new ATOM 0 HD1 PHE A 33 13.290 0.006 -13.349 1.00 60.30 H new ATOM 0 HD2 PHE A 33 14.391 0.581 -9.273 1.00 61.44 H new ATOM 0 HE1 PHE A 33 15.497 0.818 -14.060 1.00 52.14 H new ATOM 0 HE2 PHE A 33 16.598 1.394 -9.984 1.00 31.02 H new ATOM 0 HZ PHE A 33 17.156 1.510 -12.380 1.00 3.22 H new ATOM 487 N LEU A 34 12.073 -2.408 -8.667 1.00 21.42 N ATOM 488 CA LEU A 34 12.531 -3.065 -7.447 1.00 43.00 C ATOM 489 C LEU A 34 11.668 -4.280 -7.126 1.00 53.01 C ATOM 490 O LEU A 34 12.179 -5.357 -6.826 1.00 24.05 O ATOM 491 CB LEU A 34 12.507 -2.083 -6.275 1.00 62.41 C ATOM 492 CG LEU A 34 13.762 -1.230 -6.087 1.00 43.23 C ATOM 493 CD1 LEU A 34 13.415 0.093 -5.423 1.00 53.13 C ATOM 494 CD2 LEU A 34 14.802 -1.983 -5.270 1.00 40.51 C ATOM 0 H LEU A 34 11.206 -1.881 -8.562 1.00 21.42 H new ATOM 0 HA LEU A 34 13.555 -3.403 -7.608 1.00 43.00 H new ATOM 0 HB2 LEU A 34 11.655 -1.416 -6.404 1.00 62.41 H new ATOM 0 HB3 LEU A 34 12.335 -2.647 -5.358 1.00 62.41 H new ATOM 0 HG LEU A 34 14.184 -1.019 -7.070 1.00 43.23 H new ATOM 0 HD11 LEU A 34 14.321 0.686 -5.298 1.00 53.13 H new ATOM 0 HD12 LEU A 34 12.708 0.639 -6.047 1.00 53.13 H new ATOM 0 HD13 LEU A 34 12.967 -0.096 -4.447 1.00 53.13 H new ATOM 0 HD21 LEU A 34 15.688 -1.360 -5.146 1.00 40.51 H new ATOM 0 HD22 LEU A 34 14.389 -2.226 -4.291 1.00 40.51 H new ATOM 0 HD23 LEU A 34 15.074 -2.903 -5.787 1.00 40.51 H new ATOM 506 N GLY A 35 10.352 -4.099 -7.194 1.00 0.32 N ATOM 507 CA GLY A 35 9.437 -5.189 -6.908 1.00 73.55 C ATOM 508 C GLY A 35 8.629 -5.600 -8.124 1.00 61.12 C ATOM 509 O GLY A 35 9.174 -5.756 -9.218 1.00 21.10 O ATOM 0 H GLY A 35 9.904 -3.217 -7.442 1.00 0.32 H new ATOM 0 HA2 GLY A 35 10.001 -6.047 -6.543 1.00 73.55 H new ATOM 0 HA3 GLY A 35 8.759 -4.890 -6.109 1.00 73.55 H new ATOM 513 N THR A 36 7.326 -5.779 -7.934 1.00 12.30 N ATOM 514 CA THR A 36 6.442 -6.177 -9.022 1.00 22.53 C ATOM 515 C THR A 36 5.080 -5.504 -8.899 1.00 12.31 C ATOM 516 O THR A 36 4.665 -5.114 -7.807 1.00 4.15 O ATOM 517 CB THR A 36 6.245 -7.705 -9.055 1.00 53.10 C ATOM 518 OG1 THR A 36 7.496 -8.365 -8.831 1.00 23.43 O ATOM 519 CG2 THR A 36 5.665 -8.148 -10.390 1.00 11.30 C ATOM 0 H THR A 36 6.859 -5.654 -7.036 1.00 12.30 H new ATOM 0 HA THR A 36 6.919 -5.859 -9.949 1.00 22.53 H new ATOM 0 HB THR A 36 5.545 -7.976 -8.265 1.00 53.10 H new ATOM 0 HG1 THR A 36 7.790 -8.799 -9.659 1.00 23.43 H new ATOM 0 HG21 THR A 36 5.535 -9.230 -10.389 1.00 11.30 H new ATOM 0 HG22 THR A 36 4.699 -7.667 -10.545 1.00 11.30 H new ATOM 0 HG23 THR A 36 6.345 -7.865 -11.194 1.00 11.30 H new ATOM 527 N CYS A 37 4.387 -5.370 -10.025 1.00 45.21 N ATOM 528 CA CYS A 37 3.072 -4.744 -10.045 1.00 11.34 C ATOM 529 C CYS A 37 1.980 -5.777 -10.304 1.00 24.50 C ATOM 530 O CYS A 37 1.972 -6.440 -11.342 1.00 23.41 O ATOM 531 CB CYS A 37 3.020 -3.651 -11.114 1.00 72.53 C ATOM 532 SG CYS A 37 1.451 -2.725 -11.155 1.00 11.23 S ATOM 0 H CYS A 37 4.716 -5.688 -10.937 1.00 45.21 H new ATOM 0 HA CYS A 37 2.897 -4.295 -9.067 1.00 11.34 H new ATOM 0 HB2 CYS A 37 3.838 -2.951 -10.943 1.00 72.53 H new ATOM 0 HB3 CYS A 37 3.187 -4.105 -12.091 1.00 72.53 H new ATOM 537 N CYS A 38 1.061 -5.910 -9.355 1.00 34.22 N ATOM 538 CA CYS A 38 -0.037 -6.863 -9.479 1.00 24.30 C ATOM 539 C CYS A 38 -1.329 -6.156 -9.875 1.00 72.22 C ATOM 540 O CYS A 38 -1.760 -5.209 -9.217 1.00 63.12 O ATOM 541 CB CYS A 38 -0.238 -7.616 -8.162 1.00 44.31 C ATOM 542 SG CYS A 38 1.106 -8.778 -7.757 1.00 50.02 S ATOM 0 H CYS A 38 1.054 -5.370 -8.490 1.00 34.22 H new ATOM 0 HA CYS A 38 0.221 -7.576 -10.262 1.00 24.30 H new ATOM 0 HB2 CYS A 38 -0.334 -6.892 -7.353 1.00 44.31 H new ATOM 0 HB3 CYS A 38 -1.178 -8.166 -8.210 1.00 44.31 H new ATOM 547 N THR A 39 -1.945 -6.624 -10.957 1.00 41.42 N ATOM 548 CA THR A 39 -3.187 -6.036 -11.443 1.00 21.32 C ATOM 549 C THR A 39 -4.284 -7.088 -11.557 1.00 73.52 C ATOM 550 O THR A 39 -4.021 -8.288 -11.646 1.00 11.21 O ATOM 551 CB THR A 39 -2.992 -5.364 -12.815 1.00 11.21 C ATOM 552 OG1 THR A 39 -2.024 -6.089 -13.583 1.00 12.34 O ATOM 553 CG2 THR A 39 -2.539 -3.921 -12.651 1.00 23.30 C ATOM 0 H THR A 39 -1.604 -7.408 -11.513 1.00 41.42 H new ATOM 0 HA THR A 39 -3.485 -5.280 -10.716 1.00 21.32 H new ATOM 0 HB THR A 39 -3.949 -5.371 -13.338 1.00 11.21 H new ATOM 0 HG1 THR A 39 -2.107 -7.047 -13.394 1.00 12.34 H new ATOM 0 HG21 THR A 39 -2.408 -3.467 -13.633 1.00 23.30 H new ATOM 0 HG22 THR A 39 -3.291 -3.365 -12.092 1.00 23.30 H new ATOM 0 HG23 THR A 39 -1.593 -3.896 -12.110 1.00 23.30 H new ATOM 561 N PRO A 40 -5.545 -6.632 -11.556 1.00 53.42 N ATOM 562 CA PRO A 40 -5.871 -5.206 -11.451 1.00 20.12 C ATOM 563 C PRO A 40 -5.562 -4.641 -10.068 1.00 41.14 C ATOM 564 O PRO A 40 -5.170 -5.374 -9.162 1.00 31.43 O ATOM 565 CB PRO A 40 -7.377 -5.166 -11.720 1.00 10.11 C ATOM 566 CG PRO A 40 -7.868 -6.518 -11.334 1.00 1.15 C ATOM 567 CD PRO A 40 -6.750 -7.472 -11.657 1.00 13.50 C ATOM 0 HA PRO A 40 -5.284 -4.602 -12.143 1.00 20.12 H new ATOM 0 HB2 PRO A 40 -7.863 -4.386 -11.134 1.00 10.11 H new ATOM 0 HB3 PRO A 40 -7.586 -4.954 -12.768 1.00 10.11 H new ATOM 0 HG2 PRO A 40 -8.118 -6.554 -10.274 1.00 1.15 H new ATOM 0 HG3 PRO A 40 -8.773 -6.776 -11.884 1.00 1.15 H new ATOM 0 HD2 PRO A 40 -6.718 -8.306 -10.956 1.00 13.50 H new ATOM 0 HD3 PRO A 40 -6.861 -7.898 -12.654 1.00 13.50 H new ATOM 575 N ALA A 41 -5.740 -3.333 -9.915 1.00 42.14 N ATOM 576 CA ALA A 41 -5.483 -2.671 -8.643 1.00 24.24 C ATOM 577 C ALA A 41 -6.608 -2.936 -7.648 1.00 4.42 C ATOM 578 O ALA A 41 -7.726 -2.449 -7.819 1.00 24.53 O ATOM 579 CB ALA A 41 -5.302 -1.175 -8.853 1.00 73.04 C ATOM 0 H ALA A 41 -6.061 -2.711 -10.657 1.00 42.14 H new ATOM 0 HA ALA A 41 -4.563 -3.082 -8.228 1.00 24.24 H new ATOM 0 HB1 ALA A 41 -5.111 -0.693 -7.894 1.00 73.04 H new ATOM 0 HB2 ALA A 41 -4.459 -1.001 -9.521 1.00 73.04 H new ATOM 0 HB3 ALA A 41 -6.207 -0.757 -9.295 1.00 73.04 H new ATOM 585 N ASP A 42 -6.305 -3.708 -6.611 1.00 62.32 N ATOM 586 CA ASP A 42 -7.291 -4.037 -5.589 1.00 21.04 C ATOM 587 C ASP A 42 -7.938 -2.773 -5.032 1.00 23.25 C ATOM 588 O ASP A 42 -9.075 -2.803 -4.558 1.00 5.10 O ATOM 589 CB ASP A 42 -6.638 -4.833 -4.457 1.00 51.23 C ATOM 590 CG ASP A 42 -5.861 -3.948 -3.501 1.00 65.41 C ATOM 591 OD1 ASP A 42 -5.320 -2.916 -3.953 1.00 74.34 O ATOM 592 OD2 ASP A 42 -5.794 -4.287 -2.302 1.00 64.12 O ATOM 0 H ASP A 42 -5.384 -4.118 -6.456 1.00 62.32 H new ATOM 0 HA ASP A 42 -8.067 -4.648 -6.051 1.00 21.04 H new ATOM 0 HB2 ASP A 42 -7.408 -5.372 -3.905 1.00 51.23 H new ATOM 0 HB3 ASP A 42 -5.968 -5.581 -4.882 1.00 51.23 H new