USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 CYS N :NH3+ -147:sc= 0.519 (180deg=0.106) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0248 X(o=-0.025,f=-0.2) USER MOD Single : A 18 ASN : amide:sc= -0.479 X(o=-0.48,f=-0.01) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.137 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.502 -0.418 9.694 1.00 33.33 N ATOM 2 CA CYS A 1 2.230 -0.137 8.290 1.00 73.15 C ATOM 3 C CYS A 1 3.479 -0.351 7.440 1.00 60.24 C ATOM 4 O CYS A 1 4.599 -0.348 7.950 1.00 62.23 O ATOM 5 CB CYS A 1 1.726 1.298 8.124 1.00 23.42 C ATOM 6 SG CYS A 1 2.711 2.540 9.022 1.00 75.31 S ATOM 0 H1 CYS A 1 1.649 -0.811 10.141 1.00 33.33 H new ATOM 0 H2 CYS A 1 3.279 -1.105 9.766 1.00 33.33 H new ATOM 0 H3 CYS A 1 2.772 0.462 10.178 1.00 33.33 H new ATOM 0 HA CYS A 1 1.458 -0.828 7.950 1.00 73.15 H new ATOM 0 HB2 CYS A 1 1.722 1.550 7.064 1.00 23.42 H new ATOM 0 HB3 CYS A 1 0.693 1.351 8.468 1.00 23.42 H new ATOM 13 N LYS A 2 3.278 -0.536 6.139 1.00 41.14 N ATOM 14 CA LYS A 2 4.386 -0.750 5.216 1.00 21.21 C ATOM 15 C LYS A 2 5.234 0.511 5.082 1.00 52.10 C ATOM 16 O LYS A 2 5.074 1.461 5.848 1.00 24.13 O ATOM 17 CB LYS A 2 3.859 -1.171 3.843 1.00 65.12 C ATOM 18 CG LYS A 2 2.788 -2.247 3.905 1.00 51.43 C ATOM 19 CD LYS A 2 3.276 -3.476 4.652 1.00 74.41 C ATOM 20 CE LYS A 2 2.577 -3.628 5.994 1.00 50.41 C ATOM 21 NZ LYS A 2 3.541 -3.910 7.093 1.00 31.33 N ATOM 0 H LYS A 2 2.357 -0.542 5.700 1.00 41.14 H new ATOM 0 HA LYS A 2 5.012 -1.547 5.618 1.00 21.21 H new ATOM 0 HB2 LYS A 2 3.454 -0.296 3.335 1.00 65.12 H new ATOM 0 HB3 LYS A 2 4.691 -1.533 3.239 1.00 65.12 H new ATOM 0 HG2 LYS A 2 1.900 -1.850 4.397 1.00 51.43 H new ATOM 0 HG3 LYS A 2 2.494 -2.528 2.894 1.00 51.43 H new ATOM 0 HD2 LYS A 2 3.100 -4.365 4.046 1.00 74.41 H new ATOM 0 HD3 LYS A 2 4.352 -3.405 4.808 1.00 74.41 H new ATOM 0 HE2 LYS A 2 2.024 -2.716 6.221 1.00 50.41 H new ATOM 0 HE3 LYS A 2 1.848 -4.436 5.934 1.00 50.41 H new ATOM 0 HZ1 LYS A 2 3.025 -4.007 7.991 1.00 31.33 H new ATOM 0 HZ2 LYS A 2 4.051 -4.793 6.890 1.00 31.33 H new ATOM 0 HZ3 LYS A 2 4.221 -3.127 7.167 1.00 31.33 H new ATOM 35 N SER A 3 6.134 0.512 4.104 1.00 41.22 N ATOM 36 CA SER A 3 7.008 1.656 3.872 1.00 65.23 C ATOM 37 C SER A 3 6.958 2.090 2.410 1.00 72.02 C ATOM 38 O SER A 3 7.865 2.759 1.917 1.00 13.31 O ATOM 39 CB SER A 3 8.446 1.314 4.264 1.00 11.35 C ATOM 40 OG SER A 3 8.757 1.818 5.552 1.00 20.25 O ATOM 0 H SER A 3 6.277 -0.266 3.460 1.00 41.22 H new ATOM 0 HA SER A 3 6.656 2.481 4.491 1.00 65.23 H new ATOM 0 HB2 SER A 3 8.583 0.233 4.250 1.00 11.35 H new ATOM 0 HB3 SER A 3 9.135 1.732 3.530 1.00 11.35 H new ATOM 0 HG SER A 3 9.681 1.585 5.780 1.00 20.25 H new ATOM 46 N GLY A 4 5.888 1.704 1.720 1.00 32.25 N ATOM 47 CA GLY A 4 5.739 2.060 0.321 1.00 52.41 C ATOM 48 C GLY A 4 6.367 1.041 -0.608 1.00 2.44 C ATOM 49 O GLY A 4 7.315 0.352 -0.234 1.00 60.03 O ATOM 0 H GLY A 4 5.122 1.151 2.105 1.00 32.25 H new ATOM 0 HA2 GLY A 4 4.679 2.157 0.085 1.00 52.41 H new ATOM 0 HA3 GLY A 4 6.195 3.035 0.147 1.00 52.41 H new ATOM 53 N GLY A 5 5.837 0.944 -1.823 1.00 54.54 N ATOM 54 CA GLY A 5 6.364 -0.003 -2.789 1.00 41.41 C ATOM 55 C GLY A 5 6.462 -1.407 -2.229 1.00 61.00 C ATOM 56 O GLY A 5 7.276 -2.209 -2.686 1.00 4.45 O ATOM 0 H GLY A 5 5.052 1.504 -2.156 1.00 54.54 H new ATOM 0 HA2 GLY A 5 5.725 -0.011 -3.672 1.00 41.41 H new ATOM 0 HA3 GLY A 5 7.351 0.325 -3.114 1.00 41.41 H new ATOM 60 N ALA A 6 5.632 -1.707 -1.236 1.00 54.11 N ATOM 61 CA ALA A 6 5.629 -3.025 -0.614 1.00 40.21 C ATOM 62 C ALA A 6 4.387 -3.816 -1.009 1.00 41.22 C ATOM 63 O ALA A 6 3.369 -3.240 -1.393 1.00 30.40 O ATOM 64 CB ALA A 6 5.714 -2.894 0.900 1.00 63.22 C ATOM 0 H ALA A 6 4.952 -1.055 -0.845 1.00 54.11 H new ATOM 0 HA ALA A 6 6.503 -3.570 -0.971 1.00 40.21 H new ATOM 0 HB1 ALA A 6 5.711 -3.886 1.352 1.00 63.22 H new ATOM 0 HB2 ALA A 6 6.634 -2.376 1.169 1.00 63.22 H new ATOM 0 HB3 ALA A 6 4.858 -2.327 1.265 1.00 63.22 H new ATOM 70 N TRP A 7 4.478 -5.137 -0.912 1.00 64.55 N ATOM 71 CA TRP A 7 3.360 -6.008 -1.262 1.00 2.10 C ATOM 72 C TRP A 7 2.305 -6.005 -0.162 1.00 71.33 C ATOM 73 O TRP A 7 2.625 -6.128 1.020 1.00 12.50 O ATOM 74 CB TRP A 7 3.855 -7.433 -1.508 1.00 30.33 C ATOM 75 CG TRP A 7 3.184 -8.104 -2.669 1.00 4.41 C ATOM 76 CD1 TRP A 7 3.701 -8.285 -3.920 1.00 41.21 C ATOM 77 CD2 TRP A 7 1.873 -8.679 -2.686 1.00 5.22 C ATOM 78 NE1 TRP A 7 2.789 -8.938 -4.714 1.00 63.12 N ATOM 79 CE2 TRP A 7 1.661 -9.191 -3.980 1.00 61.33 C ATOM 80 CE3 TRP A 7 0.859 -8.812 -1.734 1.00 4.05 C ATOM 81 CZ2 TRP A 7 0.476 -9.826 -4.345 1.00 14.31 C ATOM 82 CZ3 TRP A 7 -0.316 -9.441 -2.097 1.00 14.35 C ATOM 83 CH2 TRP A 7 -0.501 -9.942 -3.392 1.00 24.55 C ATOM 0 H TRP A 7 5.313 -5.629 -0.594 1.00 64.55 H new ATOM 0 HA TRP A 7 2.906 -5.627 -2.177 1.00 2.10 H new ATOM 0 HB2 TRP A 7 4.931 -7.411 -1.683 1.00 30.33 H new ATOM 0 HB3 TRP A 7 3.690 -8.027 -0.609 1.00 30.33 H new ATOM 0 HD1 TRP A 7 4.681 -7.963 -4.238 1.00 41.21 H new ATOM 0 HE1 TRP A 7 2.930 -9.193 -5.692 1.00 63.12 H new ATOM 0 HE3 TRP A 7 0.991 -8.430 -0.733 1.00 4.05 H new ATOM 0 HZ2 TRP A 7 0.333 -10.213 -5.343 1.00 14.31 H new ATOM 0 HZ3 TRP A 7 -1.107 -9.548 -1.369 1.00 14.35 H new ATOM 0 HH2 TRP A 7 -1.432 -10.429 -3.644 1.00 24.55 H new ATOM 94 N CYS A 8 1.043 -5.866 -0.558 1.00 63.21 N ATOM 95 CA CYS A 8 -0.060 -5.847 0.394 1.00 1.32 C ATOM 96 C CYS A 8 -1.160 -6.816 -0.029 1.00 53.24 C ATOM 97 O CYS A 8 -1.324 -7.883 0.560 1.00 2.15 O ATOM 98 CB CYS A 8 -0.631 -4.433 0.519 1.00 62.32 C ATOM 99 SG CYS A 8 -0.181 -3.327 -0.857 1.00 64.11 S ATOM 0 H CYS A 8 0.760 -5.765 -1.533 1.00 63.21 H new ATOM 0 HA CYS A 8 0.325 -6.162 1.364 1.00 1.32 H new ATOM 0 HB2 CYS A 8 -1.717 -4.495 0.581 1.00 62.32 H new ATOM 0 HB3 CYS A 8 -0.283 -3.993 1.454 1.00 62.32 H new ATOM 104 N GLY A 9 -1.914 -6.435 -1.057 1.00 23.11 N ATOM 105 CA GLY A 9 -2.988 -7.281 -1.543 1.00 54.52 C ATOM 106 C GLY A 9 -4.252 -7.143 -0.717 1.00 22.34 C ATOM 107 O GLY A 9 -5.198 -6.467 -1.122 1.00 24.22 O ATOM 0 H GLY A 9 -1.800 -5.556 -1.561 1.00 23.11 H new ATOM 0 HA2 GLY A 9 -3.206 -7.027 -2.580 1.00 54.52 H new ATOM 0 HA3 GLY A 9 -2.661 -8.321 -1.531 1.00 54.52 H new ATOM 111 N PHE A 10 -4.270 -7.789 0.445 1.00 41.54 N ATOM 112 CA PHE A 10 -5.428 -7.737 1.330 1.00 72.32 C ATOM 113 C PHE A 10 -5.775 -6.295 1.689 1.00 11.03 C ATOM 114 O PHE A 10 -6.945 -5.948 1.849 1.00 43.11 O ATOM 115 CB PHE A 10 -5.161 -8.543 2.602 1.00 1.33 C ATOM 116 CG PHE A 10 -4.032 -7.998 3.430 1.00 34.23 C ATOM 117 CD1 PHE A 10 -4.270 -7.051 4.413 1.00 30.45 C ATOM 118 CD2 PHE A 10 -2.733 -8.434 3.225 1.00 41.31 C ATOM 119 CE1 PHE A 10 -3.233 -6.548 5.175 1.00 30.02 C ATOM 120 CE2 PHE A 10 -1.692 -7.935 3.985 1.00 23.02 C ATOM 121 CZ PHE A 10 -1.942 -6.991 4.962 1.00 62.31 C ATOM 0 H PHE A 10 -3.496 -8.354 0.795 1.00 41.54 H new ATOM 0 HA PHE A 10 -6.276 -8.174 0.803 1.00 72.32 H new ATOM 0 HB2 PHE A 10 -6.068 -8.564 3.207 1.00 1.33 H new ATOM 0 HB3 PHE A 10 -4.936 -9.574 2.329 1.00 1.33 H new ATOM 0 HD1 PHE A 10 -5.277 -6.702 4.586 1.00 30.45 H new ATOM 0 HD2 PHE A 10 -2.532 -9.172 2.463 1.00 41.31 H new ATOM 0 HE1 PHE A 10 -3.432 -5.809 5.937 1.00 30.02 H new ATOM 0 HE2 PHE A 10 -0.684 -8.283 3.815 1.00 23.02 H new ATOM 0 HZ PHE A 10 -1.130 -6.600 5.558 1.00 62.31 H new ATOM 131 N ASP A 11 -4.749 -5.462 1.818 1.00 41.52 N ATOM 132 CA ASP A 11 -4.943 -4.057 2.159 1.00 60.31 C ATOM 133 C ASP A 11 -4.560 -3.156 0.989 1.00 60.02 C ATOM 134 O ASP A 11 -3.493 -2.540 0.971 1.00 35.32 O ATOM 135 CB ASP A 11 -4.118 -3.691 3.393 1.00 71.22 C ATOM 136 CG ASP A 11 -4.934 -3.736 4.670 1.00 2.41 C ATOM 137 OD1 ASP A 11 -6.026 -4.342 4.655 1.00 21.13 O ATOM 138 OD2 ASP A 11 -4.483 -3.162 5.684 1.00 63.41 O ATOM 0 H ASP A 11 -3.774 -5.735 1.692 1.00 41.52 H new ATOM 0 HA ASP A 11 -5.999 -3.905 2.380 1.00 60.31 H new ATOM 0 HB2 ASP A 11 -3.275 -4.377 3.480 1.00 71.22 H new ATOM 0 HB3 ASP A 11 -3.703 -2.691 3.266 1.00 71.22 H new ATOM 143 N PRO A 12 -5.449 -3.075 -0.012 1.00 3.01 N ATOM 144 CA PRO A 12 -5.225 -2.252 -1.205 1.00 54.12 C ATOM 145 C PRO A 12 -5.287 -0.759 -0.899 1.00 15.33 C ATOM 146 O PRO A 12 -5.005 0.074 -1.761 1.00 33.33 O ATOM 147 CB PRO A 12 -6.372 -2.655 -2.134 1.00 33.43 C ATOM 148 CG PRO A 12 -7.445 -3.143 -1.222 1.00 63.32 C ATOM 149 CD PRO A 12 -6.741 -3.781 -0.058 1.00 2.15 C ATOM 0 HA PRO A 12 -4.235 -2.414 -1.632 1.00 54.12 H new ATOM 0 HB2 PRO A 12 -6.714 -1.809 -2.731 1.00 33.43 H new ATOM 0 HB3 PRO A 12 -6.062 -3.433 -2.832 1.00 33.43 H new ATOM 0 HG2 PRO A 12 -8.080 -2.321 -0.891 1.00 63.32 H new ATOM 0 HG3 PRO A 12 -8.091 -3.860 -1.728 1.00 63.32 H new ATOM 0 HD2 PRO A 12 -7.301 -3.655 0.869 1.00 2.15 H new ATOM 0 HD3 PRO A 12 -6.608 -4.853 -0.207 1.00 2.15 H new ATOM 157 N HIS A 13 -5.657 -0.427 0.334 1.00 55.02 N ATOM 158 CA HIS A 13 -5.756 0.966 0.754 1.00 51.03 C ATOM 159 C HIS A 13 -5.184 1.152 2.156 1.00 45.31 C ATOM 160 O HIS A 13 -5.546 2.090 2.865 1.00 14.23 O ATOM 161 CB HIS A 13 -7.212 1.430 0.718 1.00 14.41 C ATOM 162 CG HIS A 13 -8.057 0.835 1.803 1.00 1.34 C ATOM 163 ND1 HIS A 13 -8.465 1.543 2.913 1.00 12.50 N ATOM 164 CD2 HIS A 13 -8.572 -0.408 1.942 1.00 35.24 C ATOM 165 CE1 HIS A 13 -9.194 0.761 3.689 1.00 61.43 C ATOM 166 NE2 HIS A 13 -9.273 -0.430 3.122 1.00 54.42 N ATOM 0 H HIS A 13 -5.893 -1.104 1.060 1.00 55.02 H new ATOM 0 HA HIS A 13 -5.173 1.572 0.060 1.00 51.03 H new ATOM 0 HB2 HIS A 13 -7.241 2.516 0.801 1.00 14.41 H new ATOM 0 HB3 HIS A 13 -7.643 1.173 -0.249 1.00 14.41 H new ATOM 0 HD2 HIS A 13 -8.454 -1.231 1.252 1.00 35.24 H new ATOM 0 HE1 HIS A 13 -9.648 1.046 4.627 1.00 61.43 H new ATOM 0 HE2 HIS A 13 -9.773 -1.235 3.500 1.00 54.42 H new ATOM 175 N GLY A 14 -4.289 0.251 2.550 1.00 3.04 N ATOM 176 CA GLY A 14 -3.683 0.333 3.865 1.00 4.53 C ATOM 177 C GLY A 14 -2.171 0.429 3.802 1.00 33.14 C ATOM 178 O GLY A 14 -1.500 -0.509 3.370 1.00 61.11 O ATOM 0 H GLY A 14 -3.973 -0.534 1.981 1.00 3.04 H new ATOM 0 HA2 GLY A 14 -4.078 1.203 4.390 1.00 4.53 H new ATOM 0 HA3 GLY A 14 -3.964 -0.545 4.447 1.00 4.53 H new ATOM 182 N CYS A 15 -1.632 1.564 4.234 1.00 63.14 N ATOM 183 CA CYS A 15 -0.191 1.780 4.222 1.00 70.00 C ATOM 184 C CYS A 15 0.197 2.912 5.169 1.00 44.21 C ATOM 185 O CYS A 15 -0.662 3.532 5.798 1.00 24.13 O ATOM 186 CB CYS A 15 0.287 2.099 2.804 1.00 0.22 C ATOM 187 SG CYS A 15 1.236 0.757 2.020 1.00 5.23 S ATOM 0 H CYS A 15 -2.173 2.349 4.597 1.00 63.14 H new ATOM 0 HA CYS A 15 0.291 0.864 4.562 1.00 70.00 H new ATOM 0 HB2 CYS A 15 -0.579 2.328 2.183 1.00 0.22 H new ATOM 0 HB3 CYS A 15 0.904 2.997 2.834 1.00 0.22 H new ATOM 192 N CYS A 16 1.495 3.178 5.264 1.00 1.33 N ATOM 193 CA CYS A 16 1.999 4.235 6.134 1.00 50.03 C ATOM 194 C CYS A 16 1.675 5.611 5.559 1.00 25.13 C ATOM 195 O CYS A 16 1.622 6.602 6.286 1.00 10.41 O ATOM 196 CB CYS A 16 3.510 4.092 6.323 1.00 32.23 C ATOM 197 SG CYS A 16 3.997 3.456 7.959 1.00 2.50 S ATOM 0 H CYS A 16 2.218 2.676 4.749 1.00 1.33 H new ATOM 0 HA CYS A 16 1.509 4.140 7.103 1.00 50.03 H new ATOM 0 HB2 CYS A 16 3.900 3.425 5.555 1.00 32.23 H new ATOM 0 HB3 CYS A 16 3.978 5.064 6.169 1.00 32.23 H new ATOM 202 N GLY A 17 1.460 5.664 4.248 1.00 71.24 N ATOM 203 CA GLY A 17 1.144 6.923 3.598 1.00 34.24 C ATOM 204 C GLY A 17 -0.073 6.821 2.700 1.00 42.43 C ATOM 205 O GLY A 17 -0.866 5.889 2.821 1.00 43.24 O ATOM 0 H GLY A 17 1.499 4.858 3.624 1.00 71.24 H new ATOM 0 HA2 GLY A 17 0.970 7.686 4.356 1.00 34.24 H new ATOM 0 HA3 GLY A 17 2.001 7.249 3.008 1.00 34.24 H new ATOM 209 N ASN A 18 -0.222 7.787 1.798 1.00 14.11 N ATOM 210 CA ASN A 18 -1.353 7.804 0.878 1.00 60.02 C ATOM 211 C ASN A 18 -1.034 7.021 -0.392 1.00 21.14 C ATOM 212 O ASN A 18 -1.257 7.501 -1.503 1.00 64.23 O ATOM 213 CB ASN A 18 -1.726 9.244 0.522 1.00 4.22 C ATOM 214 CG ASN A 18 -1.891 10.119 1.750 1.00 63.32 C ATOM 215 OD1 ASN A 18 -3.008 10.363 2.206 1.00 63.22 O ATOM 216 ND2 ASN A 18 -0.776 10.597 2.291 1.00 64.33 N ATOM 0 H ASN A 18 0.426 8.567 1.685 1.00 14.11 H new ATOM 0 HA ASN A 18 -2.199 7.328 1.374 1.00 60.02 H new ATOM 0 HB2 ASN A 18 -0.955 9.668 -0.122 1.00 4.22 H new ATOM 0 HB3 ASN A 18 -2.654 9.245 -0.049 1.00 4.22 H new ATOM 0 HD21 ASN A 18 -0.825 11.192 3.118 1.00 64.33 H new ATOM 0 HD22 ASN A 18 0.129 10.369 1.880 1.00 64.33 H new ATOM 223 N CYS A 19 -0.511 5.811 -0.219 1.00 0.22 N ATOM 224 CA CYS A 19 -0.160 4.960 -1.348 1.00 63.04 C ATOM 225 C CYS A 19 -1.058 3.728 -1.400 1.00 65.21 C ATOM 226 O CYS A 19 -1.195 3.004 -0.415 1.00 11.14 O ATOM 227 CB CYS A 19 1.306 4.533 -1.257 1.00 52.41 C ATOM 228 SG CYS A 19 2.445 5.879 -0.799 1.00 21.55 S ATOM 0 H CYS A 19 -0.321 5.398 0.694 1.00 0.22 H new ATOM 0 HA CYS A 19 -0.307 5.534 -2.263 1.00 63.04 H new ATOM 0 HB2 CYS A 19 1.395 3.731 -0.524 1.00 52.41 H new ATOM 0 HB3 CYS A 19 1.614 4.122 -2.218 1.00 52.41 H new ATOM 233 N GLY A 20 -1.668 3.495 -2.558 1.00 62.53 N ATOM 234 CA GLY A 20 -2.545 2.349 -2.719 1.00 13.50 C ATOM 235 C GLY A 20 -1.903 1.236 -3.521 1.00 70.20 C ATOM 236 O GLY A 20 -0.977 1.473 -4.297 1.00 53.14 O ATOM 0 H GLY A 20 -1.571 4.080 -3.388 1.00 62.53 H new ATOM 0 HA2 GLY A 20 -2.826 1.969 -1.737 1.00 13.50 H new ATOM 0 HA3 GLY A 20 -3.464 2.665 -3.213 1.00 13.50 H new ATOM 240 N CYS A 21 -2.395 0.015 -3.335 1.00 21.15 N ATOM 241 CA CYS A 21 -1.862 -1.141 -4.045 1.00 34.11 C ATOM 242 C CYS A 21 -2.554 -1.316 -5.395 1.00 13.40 C ATOM 243 O CYS A 21 -3.252 -2.305 -5.623 1.00 41.13 O ATOM 244 CB CYS A 21 -2.035 -2.407 -3.203 1.00 63.01 C ATOM 245 SG CYS A 21 -1.546 -2.212 -1.460 1.00 31.43 S ATOM 0 H CYS A 21 -3.162 -0.199 -2.698 1.00 21.15 H new ATOM 0 HA CYS A 21 -0.800 -0.971 -4.220 1.00 34.11 H new ATOM 0 HB2 CYS A 21 -3.079 -2.718 -3.244 1.00 63.01 H new ATOM 0 HB3 CYS A 21 -1.446 -3.209 -3.647 1.00 63.01 H new ATOM 250 N LEU A 22 -2.354 -0.350 -6.284 1.00 53.43 N ATOM 251 CA LEU A 22 -2.959 -0.396 -7.612 1.00 4.34 C ATOM 252 C LEU A 22 -2.700 -1.742 -8.280 1.00 64.42 C ATOM 253 O LEU A 22 -3.508 -2.216 -9.080 1.00 13.55 O ATOM 254 CB LEU A 22 -2.407 0.734 -8.483 1.00 32.31 C ATOM 255 CG LEU A 22 -1.007 0.517 -9.059 1.00 13.14 C ATOM 256 CD1 LEU A 22 -0.702 1.556 -10.126 1.00 34.43 C ATOM 257 CD2 LEU A 22 0.036 0.563 -7.951 1.00 44.05 C ATOM 0 H LEU A 22 -1.778 0.474 -6.111 1.00 53.43 H new ATOM 0 HA LEU A 22 -4.036 -0.268 -7.500 1.00 4.34 H new ATOM 0 HB2 LEU A 22 -3.097 0.897 -9.311 1.00 32.31 H new ATOM 0 HB3 LEU A 22 -2.396 1.649 -7.891 1.00 32.31 H new ATOM 0 HG LEU A 22 -0.973 -0.469 -9.523 1.00 13.14 H new ATOM 0 HD11 LEU A 22 0.298 1.386 -10.524 1.00 34.43 H new ATOM 0 HD12 LEU A 22 -1.432 1.475 -10.932 1.00 34.43 H new ATOM 0 HD13 LEU A 22 -0.753 2.553 -9.688 1.00 34.43 H new ATOM 0 HD21 LEU A 22 1.027 0.407 -8.377 1.00 44.05 H new ATOM 0 HD22 LEU A 22 0.002 1.535 -7.459 1.00 44.05 H new ATOM 0 HD23 LEU A 22 -0.173 -0.220 -7.222 1.00 44.05 H new ATOM 269 N VAL A 23 -1.568 -2.355 -7.948 1.00 2.01 N ATOM 270 CA VAL A 23 -1.204 -3.648 -8.514 1.00 31.43 C ATOM 271 C VAL A 23 -0.464 -4.507 -7.493 1.00 51.12 C ATOM 272 O VAL A 23 0.305 -5.396 -7.855 1.00 41.44 O ATOM 273 CB VAL A 23 -0.322 -3.486 -9.766 1.00 3.50 C ATOM 274 CG1 VAL A 23 1.087 -3.067 -9.376 1.00 3.52 C ATOM 275 CG2 VAL A 23 -0.300 -4.774 -10.574 1.00 13.52 C ATOM 0 H VAL A 23 -0.887 -1.976 -7.290 1.00 2.01 H new ATOM 0 HA VAL A 23 -2.134 -4.142 -8.795 1.00 31.43 H new ATOM 0 HB VAL A 23 -0.749 -2.701 -10.390 1.00 3.50 H new ATOM 0 HG11 VAL A 23 1.696 -2.958 -10.274 1.00 3.52 H new ATOM 0 HG12 VAL A 23 1.050 -2.116 -8.845 1.00 3.52 H new ATOM 0 HG13 VAL A 23 1.527 -3.827 -8.730 1.00 3.52 H new ATOM 0 HG21 VAL A 23 0.328 -4.640 -11.455 1.00 13.52 H new ATOM 0 HG22 VAL A 23 0.101 -5.581 -9.961 1.00 13.52 H new ATOM 0 HG23 VAL A 23 -1.314 -5.025 -10.886 1.00 13.52 H new ATOM 285 N GLY A 24 -0.704 -4.234 -6.214 1.00 52.53 N ATOM 286 CA GLY A 24 -0.054 -4.990 -5.160 1.00 3.21 C ATOM 287 C GLY A 24 0.987 -4.175 -4.420 1.00 53.20 C ATOM 288 O GLY A 24 1.315 -4.469 -3.270 1.00 2.02 O ATOM 0 H GLY A 24 -1.337 -3.503 -5.889 1.00 52.53 H new ATOM 0 HA2 GLY A 24 -0.805 -5.342 -4.453 1.00 3.21 H new ATOM 0 HA3 GLY A 24 0.418 -5.874 -5.589 1.00 3.21 H new ATOM 292 N PHE A 25 1.511 -3.146 -5.080 1.00 14.12 N ATOM 293 CA PHE A 25 2.524 -2.288 -4.478 1.00 53.52 C ATOM 294 C PHE A 25 1.931 -0.935 -4.094 1.00 40.24 C ATOM 295 O PHE A 25 1.261 -0.286 -4.899 1.00 73.01 O ATOM 296 CB PHE A 25 3.693 -2.089 -5.443 1.00 24.44 C ATOM 297 CG PHE A 25 4.175 -3.365 -6.071 1.00 72.13 C ATOM 298 CD1 PHE A 25 4.842 -4.316 -5.317 1.00 14.14 C ATOM 299 CD2 PHE A 25 3.962 -3.614 -7.418 1.00 51.44 C ATOM 300 CE1 PHE A 25 5.286 -5.492 -5.892 1.00 14.55 C ATOM 301 CE2 PHE A 25 4.403 -4.788 -7.998 1.00 71.22 C ATOM 302 CZ PHE A 25 5.067 -5.728 -7.234 1.00 5.11 C ATOM 0 H PHE A 25 1.250 -2.887 -6.031 1.00 14.12 H new ATOM 0 HA PHE A 25 2.888 -2.776 -3.574 1.00 53.52 H new ATOM 0 HB2 PHE A 25 3.391 -1.398 -6.230 1.00 24.44 H new ATOM 0 HB3 PHE A 25 4.520 -1.622 -4.908 1.00 24.44 H new ATOM 0 HD1 PHE A 25 5.017 -4.137 -4.267 1.00 14.14 H new ATOM 0 HD2 PHE A 25 3.445 -2.882 -8.021 1.00 51.44 H new ATOM 0 HE1 PHE A 25 5.804 -6.225 -5.292 1.00 14.55 H new ATOM 0 HE2 PHE A 25 4.229 -4.971 -9.048 1.00 71.22 H new ATOM 0 HZ PHE A 25 5.414 -6.646 -7.686 1.00 5.11 H new ATOM 312 N CYS A 26 2.182 -0.514 -2.859 1.00 32.23 N ATOM 313 CA CYS A 26 1.673 0.760 -2.367 1.00 11.33 C ATOM 314 C CYS A 26 2.297 1.926 -3.128 1.00 45.31 C ATOM 315 O CYS A 26 3.470 2.249 -2.939 1.00 1.52 O ATOM 316 CB CYS A 26 1.960 0.903 -0.870 1.00 52.42 C ATOM 317 SG CYS A 26 0.565 0.431 0.202 1.00 43.55 S ATOM 0 H CYS A 26 2.735 -1.037 -2.180 1.00 32.23 H new ATOM 0 HA CYS A 26 0.595 0.779 -2.528 1.00 11.33 H new ATOM 0 HB2 CYS A 26 2.824 0.289 -0.616 1.00 52.42 H new ATOM 0 HB3 CYS A 26 2.232 1.937 -0.660 1.00 52.42 H new ATOM 322 N TYR A 27 1.505 2.553 -3.991 1.00 1.34 N ATOM 323 CA TYR A 27 1.979 3.682 -4.783 1.00 2.15 C ATOM 324 C TYR A 27 1.128 4.922 -4.529 1.00 1.12 C ATOM 325 O TYR A 27 -0.075 4.926 -4.783 1.00 13.15 O ATOM 326 CB TYR A 27 1.958 3.331 -6.272 1.00 33.01 C ATOM 327 CG TYR A 27 1.201 4.330 -7.118 1.00 1.23 C ATOM 328 CD1 TYR A 27 1.778 5.542 -7.479 1.00 73.43 C ATOM 329 CD2 TYR A 27 -0.090 4.063 -7.554 1.00 53.05 C ATOM 330 CE1 TYR A 27 1.090 6.457 -8.251 1.00 63.34 C ATOM 331 CE2 TYR A 27 -0.785 4.972 -8.328 1.00 61.41 C ATOM 332 CZ TYR A 27 -0.191 6.168 -8.674 1.00 20.11 C ATOM 333 OH TYR A 27 -0.881 7.077 -9.444 1.00 5.31 O ATOM 0 H TYR A 27 0.532 2.298 -4.160 1.00 1.34 H new ATOM 0 HA TYR A 27 3.004 3.900 -4.482 1.00 2.15 H new ATOM 0 HB2 TYR A 27 2.983 3.263 -6.635 1.00 33.01 H new ATOM 0 HB3 TYR A 27 1.509 2.346 -6.398 1.00 33.01 H new ATOM 0 HD1 TYR A 27 2.781 5.772 -7.150 1.00 73.43 H new ATOM 0 HD2 TYR A 27 -0.559 3.129 -7.283 1.00 53.05 H new ATOM 0 HE1 TYR A 27 1.552 7.394 -8.522 1.00 63.34 H new ATOM 0 HE2 TYR A 27 -1.788 4.748 -8.660 1.00 61.41 H new ATOM 0 HH TYR A 27 -1.768 6.719 -9.657 1.00 5.31 H new ATOM 343 N GLY A 28 1.766 5.975 -4.025 1.00 55.44 N ATOM 344 CA GLY A 28 1.053 7.208 -3.744 1.00 43.23 C ATOM 345 C GLY A 28 1.955 8.425 -3.802 1.00 44.53 C ATOM 346 O GLY A 28 2.736 8.586 -4.740 1.00 70.32 O ATOM 0 H GLY A 28 2.762 5.996 -3.807 1.00 55.44 H new ATOM 0 HA2 GLY A 28 0.241 7.327 -4.462 1.00 43.23 H new ATOM 0 HA3 GLY A 28 0.598 7.144 -2.756 1.00 43.23 H new ATOM 350 N THR A 29 1.848 9.287 -2.795 1.00 41.22 N ATOM 351 CA THR A 29 2.659 10.497 -2.736 1.00 21.21 C ATOM 352 C THR A 29 2.924 10.911 -1.293 1.00 31.13 C ATOM 353 O THR A 29 3.059 12.096 -0.991 1.00 74.53 O ATOM 354 CB THR A 29 1.980 11.665 -3.476 1.00 60.12 C ATOM 355 OG1 THR A 29 1.377 11.194 -4.687 1.00 30.44 O ATOM 356 CG2 THR A 29 2.985 12.761 -3.796 1.00 21.52 C ATOM 0 H THR A 29 1.208 9.169 -2.010 1.00 41.22 H new ATOM 0 HA THR A 29 3.605 10.267 -3.225 1.00 21.21 H new ATOM 0 HB THR A 29 1.210 12.080 -2.825 1.00 60.12 H new ATOM 0 HG1 THR A 29 0.946 11.942 -5.151 1.00 30.44 H new ATOM 0 HG21 THR A 29 2.482 13.575 -4.318 1.00 21.52 H new ATOM 0 HG22 THR A 29 3.419 13.138 -2.870 1.00 21.52 H new ATOM 0 HG23 THR A 29 3.775 12.357 -4.429 1.00 21.52 H new ATOM 364 N GLY A 30 3.000 9.925 -0.404 1.00 14.11 N ATOM 365 CA GLY A 30 3.251 10.208 0.997 1.00 75.51 C ATOM 366 C GLY A 30 4.206 9.213 1.627 1.00 11.51 C ATOM 367 O GLY A 30 5.259 9.594 2.142 1.00 61.44 O ATOM 0 H GLY A 30 2.892 8.936 -0.629 1.00 14.11 H new ATOM 0 HA2 GLY A 30 3.662 11.213 1.094 1.00 75.51 H new ATOM 0 HA3 GLY A 30 2.307 10.196 1.542 1.00 75.51 H new ATOM 371 N CYS A 31 3.840 7.937 1.589 1.00 13.53 N ATOM 372 CA CYS A 31 4.671 6.885 2.163 1.00 31.10 C ATOM 373 C CYS A 31 6.103 6.979 1.643 1.00 51.54 C ATOM 374 O CYS A 31 6.937 6.123 1.936 1.00 13.10 O ATOM 375 CB CYS A 31 4.087 5.509 1.835 1.00 43.33 C ATOM 376 SG CYS A 31 4.068 5.115 0.056 1.00 54.41 S ATOM 377 OXT CYS A 31 6.427 7.921 0.923 1.00 0.00 O ATOM 0 H CYS A 31 2.973 7.606 1.166 1.00 13.53 H new ATOM 0 HA CYS A 31 4.686 7.017 3.245 1.00 31.10 H new ATOM 0 HB2 CYS A 31 4.664 4.747 2.359 1.00 43.33 H new ATOM 0 HB3 CYS A 31 3.068 5.458 2.219 1.00 43.33 H new