USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 220 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 SER N :NH3+ -116:sc= 0.0599 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -140:sc= -0.513 (180deg=-1.95!) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0348 X(o=-0.035,f=-0.41) USER MOD Single : A 7 GLN : amide:sc= -0.0117 K(o=-0.012,f=-1.3) USER MOD Single : A 8 SER OG : rot 89:sc= 0.0698 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -76:sc= 0.532 USER MOD Single : A 14 ASN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.185 0.681 -0.294 1.00 52.14 N ATOM 2 CA SER A 1 1.975 0.563 -1.514 1.00 21.22 C ATOM 3 C SER A 1 3.452 0.370 -1.188 1.00 34.33 C ATOM 4 O SER A 1 3.911 0.716 -0.098 1.00 60.41 O ATOM 5 CB SER A 1 1.793 1.807 -2.386 1.00 22.23 C ATOM 6 OG SER A 1 0.467 1.893 -2.881 1.00 44.41 O ATOM 0 H1 SER A 1 0.524 -0.119 -0.230 1.00 52.14 H new ATOM 0 H2 SER A 1 1.818 0.675 0.531 1.00 52.14 H new ATOM 0 H3 SER A 1 0.649 1.572 -0.312 1.00 52.14 H new ATOM 0 HA SER A 1 1.624 -0.312 -2.062 1.00 21.22 H new ATOM 0 HB2 SER A 1 2.026 2.699 -1.805 1.00 22.23 H new ATOM 0 HB3 SER A 1 2.495 1.777 -3.220 1.00 22.23 H new ATOM 0 HG SER A 1 0.376 2.697 -3.434 1.00 44.41 H new ATOM 11 N LYS A 2 4.194 -0.187 -2.140 1.00 31.11 N ATOM 12 CA LYS A 2 5.621 -0.427 -1.957 1.00 70.10 C ATOM 13 C LYS A 2 6.437 0.783 -2.400 1.00 30.42 C ATOM 14 O LYS A 2 7.423 1.148 -1.759 1.00 42.54 O ATOM 15 CB LYS A 2 6.055 -1.665 -2.744 1.00 5.55 C ATOM 16 CG LYS A 2 5.998 -2.950 -1.937 1.00 12.52 C ATOM 17 CD LYS A 2 4.565 -3.385 -1.681 1.00 43.22 C ATOM 18 CE LYS A 2 3.944 -4.014 -2.920 1.00 2.30 C ATOM 19 NZ LYS A 2 3.230 -3.008 -3.752 1.00 71.42 N1+ ATOM 0 H LYS A 2 3.830 -0.481 -3.047 1.00 31.11 H new ATOM 0 HA LYS A 2 5.803 -0.597 -0.896 1.00 70.10 H new ATOM 0 HB2 LYS A 2 5.418 -1.769 -3.622 1.00 5.55 H new ATOM 0 HB3 LYS A 2 7.073 -1.517 -3.105 1.00 5.55 H new ATOM 0 HG2 LYS A 2 6.529 -3.739 -2.470 1.00 12.52 H new ATOM 0 HG3 LYS A 2 6.511 -2.806 -0.986 1.00 12.52 H new ATOM 0 HD2 LYS A 2 4.542 -4.100 -0.858 1.00 43.22 H new ATOM 0 HD3 LYS A 2 3.972 -2.524 -1.372 1.00 43.22 H new ATOM 0 HE2 LYS A 2 4.723 -4.491 -3.515 1.00 2.30 H new ATOM 0 HE3 LYS A 2 3.248 -4.797 -2.620 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 2.347 -3.421 -4.115 1.00 71.42 H new ATOM 0 HZ2 LYS A 2 3.009 -2.173 -3.173 1.00 71.42 H new ATOM 0 HZ3 LYS A 2 3.834 -2.726 -4.550 1.00 71.42 H new ATOM 33 N CYS A 3 6.020 1.402 -3.500 1.00 42.35 N ATOM 34 CA CYS A 3 6.712 2.571 -4.028 1.00 12.42 C ATOM 35 C CYS A 3 6.518 3.778 -3.114 1.00 71.24 C ATOM 36 O CYS A 3 7.486 4.391 -2.665 1.00 3.34 O ATOM 37 CB CYS A 3 6.205 2.898 -5.434 1.00 72.13 C ATOM 38 SG CYS A 3 6.918 4.414 -6.149 1.00 70.53 S ATOM 0 H CYS A 3 5.206 1.113 -4.043 1.00 42.35 H new ATOM 0 HA CYS A 3 7.776 2.340 -4.076 1.00 12.42 H new ATOM 0 HB2 CYS A 3 6.428 2.059 -6.093 1.00 72.13 H new ATOM 0 HB3 CYS A 3 5.120 2.999 -5.403 1.00 72.13 H new ATOM 0 HG CYS A 3 6.429 4.604 -7.339 1.00 70.53 H new ATOM 43 N ARG A 4 5.261 4.112 -2.842 1.00 14.21 N ATOM 44 CA ARG A 4 4.939 5.245 -1.983 1.00 1.45 C ATOM 45 C ARG A 4 5.684 5.147 -0.654 1.00 13.00 C ATOM 46 O ARG A 4 6.237 6.134 -0.169 1.00 73.41 O ATOM 47 CB ARG A 4 3.432 5.309 -1.730 1.00 34.42 C ATOM 48 CG ARG A 4 3.018 6.438 -0.801 1.00 51.42 C ATOM 49 CD ARG A 4 3.344 7.798 -1.397 1.00 20.23 C ATOM 50 NE ARG A 4 2.511 8.101 -2.558 1.00 30.40 N ATOM 51 CZ ARG A 4 2.665 9.183 -3.311 1.00 12.23 C ATOM 52 NH1 ARG A 4 3.617 10.062 -3.028 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 1.867 9.389 -4.351 1.00 2.41 N ATOM 0 H ARG A 4 4.448 3.614 -3.204 1.00 14.21 H new ATOM 0 HA ARG A 4 5.254 6.156 -2.492 1.00 1.45 H new ATOM 0 HB2 ARG A 4 2.917 5.427 -2.683 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.103 4.361 -1.305 1.00 34.42 H new ATOM 0 HG2 ARG A 4 1.948 6.374 -0.603 1.00 51.42 H new ATOM 0 HG3 ARG A 4 3.527 6.328 0.157 1.00 51.42 H new ATOM 0 HD2 ARG A 4 3.204 8.569 -0.639 1.00 20.23 H new ATOM 0 HD3 ARG A 4 4.394 7.824 -1.688 1.00 20.23 H new ATOM 0 HE ARG A 4 1.770 7.445 -2.804 1.00 30.40 H new ATOM 0 HH11 ARG A 4 4.233 9.907 -2.230 1.00 75.14 H new ATOM 0 HH12 ARG A 4 3.733 10.893 -3.608 1.00 75.14 H new ATOM 0 HH21 ARG A 4 1.134 8.715 -4.573 1.00 2.41 H new ATOM 0 HH22 ARG A 4 1.987 10.221 -4.929 1.00 2.41 H new ATOM 67 N GLN A 5 5.695 3.952 -0.073 1.00 40.52 N ATOM 68 CA GLN A 5 6.371 3.727 1.199 1.00 31.05 C ATOM 69 C GLN A 5 7.885 3.801 1.031 1.00 52.32 C ATOM 70 O GLN A 5 8.592 4.310 1.901 1.00 60.25 O ATOM 71 CB GLN A 5 5.976 2.367 1.777 1.00 51.44 C ATOM 72 CG GLN A 5 4.621 2.370 2.467 1.00 40.23 C ATOM 73 CD GLN A 5 4.655 3.060 3.818 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.560 2.831 4.621 1.00 64.00 O ATOM 75 NE2 GLN A 5 3.668 3.909 4.073 1.00 62.24 N ATOM 0 H GLN A 5 5.243 3.125 -0.463 1.00 40.52 H new ATOM 0 HA GLN A 5 6.062 4.511 1.890 1.00 31.05 H new ATOM 0 HB2 GLN A 5 5.964 1.630 0.974 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.737 2.050 2.490 1.00 51.44 H new ATOM 0 HG2 GLN A 5 3.893 2.868 1.827 1.00 40.23 H new ATOM 0 HG3 GLN A 5 4.281 1.342 2.597 1.00 40.23 H new ATOM 0 HE21 GLN A 5 2.939 4.068 3.377 1.00 62.24 H new ATOM 0 HE22 GLN A 5 3.638 4.403 4.965 1.00 62.24 H new ATOM 84 N TRP A 6 8.376 3.290 -0.092 1.00 74.22 N ATOM 85 CA TRP A 6 9.807 3.298 -0.373 1.00 54.14 C ATOM 86 C TRP A 6 10.328 4.725 -0.504 1.00 12.45 C ATOM 87 O TRP A 6 11.274 5.115 0.180 1.00 70.12 O ATOM 88 CB TRP A 6 10.100 2.515 -1.654 1.00 11.32 C ATOM 89 CG TRP A 6 11.526 2.624 -2.105 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.643 2.402 -1.350 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.986 2.985 -3.411 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.771 2.603 -2.110 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.395 2.960 -3.378 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.347 3.324 -4.607 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.170 3.264 -4.493 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.118 3.625 -5.712 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.518 3.592 -5.650 1.00 23.32 C ATOM 0 H TRP A 6 7.805 2.865 -0.823 1.00 74.22 H new ATOM 0 HA TRP A 6 10.319 2.820 0.462 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.857 1.465 -1.493 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.447 2.875 -2.449 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.640 2.112 -0.310 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.732 2.503 -1.783 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.269 3.350 -4.666 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.249 3.242 -4.447 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.634 3.890 -6.640 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.093 3.830 -6.533 1.00 23.32 H new ATOM 108 N GLN A 7 9.706 5.499 -1.388 1.00 64.21 N ATOM 109 CA GLN A 7 10.108 6.883 -1.608 1.00 32.52 C ATOM 110 C GLN A 7 10.178 7.646 -0.289 1.00 14.01 C ATOM 111 O GLN A 7 11.162 8.330 -0.009 1.00 2.53 O ATOM 112 CB GLN A 7 9.131 7.575 -2.561 1.00 54.23 C ATOM 113 CG GLN A 7 9.238 7.092 -3.998 1.00 32.52 C ATOM 114 CD GLN A 7 10.451 7.653 -4.713 1.00 62.20 C ATOM 115 OE1 GLN A 7 11.187 8.473 -4.163 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.668 7.212 -5.946 1.00 55.02 N ATOM 0 H GLN A 7 8.922 5.191 -1.963 1.00 64.21 H new ATOM 0 HA GLN A 7 11.101 6.879 -2.057 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.113 7.412 -2.206 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.309 8.650 -2.534 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.286 6.003 -4.009 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.337 7.377 -4.541 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.033 6.532 -6.364 1.00 55.02 H new ATOM 0 HE22 GLN A 7 11.470 7.553 -6.476 1.00 55.02 H new ATOM 125 N SER A 8 9.128 7.524 0.516 1.00 14.14 N ATOM 126 CA SER A 8 9.069 8.205 1.803 1.00 61.41 C ATOM 127 C SER A 8 10.118 7.650 2.761 1.00 40.42 C ATOM 128 O SER A 8 10.769 8.398 3.490 1.00 20.21 O ATOM 129 CB SER A 8 7.674 8.061 2.418 1.00 43.41 C ATOM 130 OG SER A 8 6.698 8.713 1.625 1.00 72.05 O ATOM 0 H SER A 8 8.306 6.960 0.299 1.00 14.14 H new ATOM 0 HA SER A 8 9.278 9.262 1.636 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.423 7.005 2.514 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.671 8.482 3.423 1.00 43.41 H new ATOM 0 HG SER A 8 6.355 8.090 0.951 1.00 72.05 H new ATOM 136 N LYS A 9 10.277 6.330 2.755 1.00 43.50 N ATOM 137 CA LYS A 9 11.247 5.672 3.621 1.00 3.15 C ATOM 138 C LYS A 9 12.652 6.214 3.374 1.00 35.40 C ATOM 139 O LYS A 9 13.416 6.433 4.314 1.00 42.33 O ATOM 140 CB LYS A 9 11.224 4.160 3.389 1.00 44.12 C ATOM 141 CG LYS A 9 12.085 3.380 4.368 1.00 60.21 C ATOM 142 CD LYS A 9 11.492 2.014 4.668 1.00 44.23 C ATOM 143 CE LYS A 9 11.822 1.561 6.082 1.00 21.23 C ATOM 144 NZ LYS A 9 10.901 2.164 7.086 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.746 5.695 2.159 1.00 43.50 H new ATOM 0 HA LYS A 9 10.973 5.879 4.656 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.196 3.806 3.461 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.563 3.952 2.374 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.087 3.260 3.957 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.186 3.945 5.295 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.410 2.050 4.539 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.874 1.285 3.953 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.760 0.474 6.139 1.00 21.23 H new ATOM 0 HE3 LYS A 9 12.850 1.835 6.321 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.158 1.831 8.037 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 10.978 3.200 7.049 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 9.923 1.882 6.873 1.00 24.15 H new ATOM 158 N ILE A 10 12.985 6.428 2.106 1.00 72.33 N ATOM 159 CA ILE A 10 14.296 6.945 1.737 1.00 13.12 C ATOM 160 C ILE A 10 14.534 8.323 2.348 1.00 11.41 C ATOM 161 O ILE A 10 15.566 8.565 2.973 1.00 14.01 O ATOM 162 CB ILE A 10 14.455 7.040 0.208 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.271 5.662 -0.432 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.816 7.619 -0.148 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.472 5.693 -1.716 1.00 61.55 C ATOM 0 H ILE A 10 12.364 6.251 1.316 1.00 72.33 H new ATOM 0 HA ILE A 10 15.033 6.243 2.127 1.00 13.12 H new ATOM 0 HB ILE A 10 13.686 7.706 -0.182 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.251 5.231 -0.634 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.774 5.003 0.280 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.913 7.680 -1.232 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.911 8.616 0.281 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.601 6.976 0.251 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.382 4.682 -2.113 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.478 6.094 -1.517 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.979 6.325 -2.445 1.00 61.55 H new ATOM 177 N ARG A 11 13.572 9.220 2.163 1.00 0.13 N ATOM 178 CA ARG A 11 13.677 10.573 2.696 1.00 65.51 C ATOM 179 C ARG A 11 13.853 10.548 4.211 1.00 41.44 C ATOM 180 O ARG A 11 14.379 11.493 4.800 1.00 72.44 O ATOM 181 CB ARG A 11 12.433 11.386 2.330 1.00 15.04 C ATOM 182 CG ARG A 11 12.234 11.553 0.832 1.00 21.32 C ATOM 183 CD ARG A 11 10.828 12.032 0.507 1.00 52.43 C ATOM 184 NE ARG A 11 10.675 13.468 0.731 1.00 75.41 N ATOM 185 CZ ARG A 11 9.593 14.154 0.382 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.574 13.539 -0.203 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.528 15.458 0.619 1.00 20.32 N ATOM 0 H ARG A 11 12.711 9.035 1.648 1.00 0.13 H new ATOM 0 HA ARG A 11 14.554 11.044 2.253 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.554 10.900 2.753 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.505 12.371 2.791 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.961 12.266 0.445 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.421 10.603 0.331 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.597 11.800 -0.533 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.109 11.490 1.122 1.00 52.43 H new ATOM 0 HE ARG A 11 11.441 13.971 1.180 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.620 12.537 -0.386 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.744 14.068 -0.470 1.00 23.24 H new ATOM 0 HH21 ARG A 11 10.310 15.934 1.070 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.697 15.984 0.351 1.00 20.32 H new ATOM 201 N ARG A 12 13.409 9.462 4.836 1.00 51.21 N ATOM 202 CA ARG A 12 13.517 9.315 6.283 1.00 65.20 C ATOM 203 C ARG A 12 14.873 8.736 6.670 1.00 74.11 C ATOM 204 O ARG A 12 15.477 9.149 7.661 1.00 62.24 O ATOM 205 CB ARG A 12 12.396 8.416 6.809 1.00 65.24 C ATOM 206 CG ARG A 12 11.212 9.185 7.372 1.00 33.21 C ATOM 207 CD ARG A 12 10.137 9.401 6.319 1.00 44.21 C ATOM 208 NE ARG A 12 9.438 8.162 5.988 1.00 72.10 N ATOM 209 CZ ARG A 12 8.456 7.653 6.725 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.060 8.273 7.828 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 7.868 6.521 6.358 1.00 3.22 N ATOM 0 H ARG A 12 12.971 8.671 4.363 1.00 51.21 H new ATOM 0 HA ARG A 12 13.422 10.303 6.733 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.049 7.772 6.001 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.798 7.765 7.585 1.00 65.24 H new ATOM 0 HG2 ARG A 12 10.791 8.640 8.217 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.550 10.149 7.752 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.419 10.137 6.680 1.00 44.21 H new ATOM 0 HD3 ARG A 12 10.590 9.813 5.418 1.00 44.21 H new ATOM 0 HE ARG A 12 9.719 7.660 5.146 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.509 9.143 8.113 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.306 7.880 8.391 1.00 42.44 H new ATOM 0 HH21 ARG A 12 8.170 6.041 5.510 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.114 6.131 6.924 1.00 3.22 H new ATOM 225 N THR A 13 15.348 7.775 5.884 1.00 63.21 N ATOM 226 CA THR A 13 16.633 7.138 6.146 1.00 61.45 C ATOM 227 C THR A 13 17.790 8.065 5.790 1.00 65.10 C ATOM 228 O THR A 13 18.885 7.941 6.334 1.00 25.05 O ATOM 229 CB THR A 13 16.780 5.824 5.354 1.00 32.44 C ATOM 230 OG1 THR A 13 15.948 5.860 4.189 1.00 33.43 O ATOM 231 CG2 THR A 13 16.405 4.628 6.215 1.00 72.25 C ATOM 0 H THR A 13 14.862 7.421 5.060 1.00 63.21 H new ATOM 0 HA THR A 13 16.664 6.917 7.213 1.00 61.45 H new ATOM 0 HB THR A 13 17.823 5.721 5.053 1.00 32.44 H new ATOM 0 HG1 THR A 13 15.015 5.709 4.448 1.00 33.43 H new ATOM 0 HG21 THR A 13 16.517 3.712 5.634 1.00 72.25 H new ATOM 0 HG22 THR A 13 17.059 4.587 7.086 1.00 72.25 H new ATOM 0 HG23 THR A 13 15.370 4.726 6.543 1.00 72.25 H new ATOM 239 N ASN A 14 17.536 8.995 4.875 1.00 35.44 N ATOM 240 CA ASN A 14 18.558 9.943 4.447 1.00 14.12 C ATOM 241 C ASN A 14 19.193 10.637 5.648 1.00 52.42 C ATOM 242 O ASN A 14 20.397 10.539 5.889 1.00 32.11 O ATOM 243 CB ASN A 14 17.953 10.985 3.504 1.00 55.34 C ATOM 244 CG ASN A 14 18.301 10.721 2.052 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.682 11.632 1.316 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.171 9.468 1.630 1.00 63.12 N ATOM 0 H ASN A 14 16.633 9.112 4.416 1.00 35.44 H new ATOM 0 HA ASN A 14 19.333 9.389 3.918 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.869 10.990 3.620 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.309 11.976 3.786 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.390 9.230 0.663 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.852 8.744 2.273 1.00 63.12 H new ATOM 253 N PRO A 15 18.367 11.356 6.422 1.00 51.30 N ATOM 254 CA PRO A 15 18.825 12.079 7.612 1.00 5.31 C ATOM 255 C PRO A 15 19.224 11.140 8.744 1.00 2.14 C ATOM 256 O PRO A 15 20.281 11.302 9.354 1.00 5.33 O ATOM 257 CB PRO A 15 17.603 12.911 8.014 1.00 53.03 C ATOM 258 CG PRO A 15 16.438 12.161 7.466 1.00 61.31 C ATOM 259 CD PRO A 15 16.920 11.517 6.196 1.00 34.45 C ATOM 0 HA PRO A 15 19.716 12.674 7.409 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.533 13.015 9.097 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.656 13.918 7.600 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.088 11.411 8.175 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.600 12.830 7.271 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.432 10.558 6.021 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.716 12.142 5.326 1.00 34.45 H new ATOM 267 N ILE A 16 18.374 10.155 9.018 1.00 42.30 N ATOM 268 CA ILE A 16 18.641 9.188 10.076 1.00 23.32 C ATOM 269 C ILE A 16 19.981 8.492 9.859 1.00 15.05 C ATOM 270 O ILE A 16 20.602 8.007 10.805 1.00 12.43 O ATOM 271 CB ILE A 16 17.531 8.124 10.159 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.183 8.785 10.457 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.866 7.091 11.224 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.999 7.875 10.219 1.00 3.11 C ATOM 0 H ILE A 16 17.495 10.006 8.522 1.00 42.30 H new ATOM 0 HA ILE A 16 18.670 9.745 11.013 1.00 23.32 H new ATOM 0 HB ILE A 16 17.462 7.616 9.197 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.172 9.118 11.495 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.078 9.674 9.836 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.072 6.346 11.271 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.808 6.603 10.974 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.959 7.583 12.192 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.077 8.409 10.450 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.985 7.562 9.175 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.080 6.997 10.860 1.00 3.11 H new ATOM 286 N PHE A 17 20.423 8.449 8.607 1.00 22.53 N ATOM 287 CA PHE A 17 21.690 7.813 8.265 1.00 75.03 C ATOM 288 C PHE A 17 22.792 8.855 8.087 1.00 21.31 C ATOM 289 O PHE A 17 23.973 8.565 8.283 1.00 54.01 O ATOM 290 CB PHE A 17 21.542 6.988 6.984 1.00 72.10 C ATOM 291 CG PHE A 17 22.833 6.382 6.509 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.229 6.512 5.189 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.646 5.680 7.384 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.416 5.956 4.748 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.834 5.122 6.950 1.00 63.24 C ATOM 296 CZ PHE A 17 25.218 5.259 5.631 1.00 42.30 C ATOM 0 H PHE A 17 19.923 8.847 7.812 1.00 22.53 H new ATOM 0 HA PHE A 17 21.968 7.152 9.085 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.818 6.192 7.156 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.137 7.624 6.197 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.604 7.054 4.495 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.348 5.568 8.416 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.715 6.066 3.716 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.461 4.579 7.642 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.145 4.822 5.290 1.00 42.30 H new ATOM 306 N CYS A 18 22.396 10.068 7.716 1.00 34.24 N ATOM 307 CA CYS A 18 23.346 11.154 7.512 1.00 25.42 C ATOM 308 C CYS A 18 24.018 11.543 8.826 1.00 32.04 C ATOM 309 O CYS A 18 25.152 12.024 8.837 1.00 21.51 O ATOM 310 CB CYS A 18 22.642 12.369 6.907 1.00 50.24 C ATOM 311 SG CYS A 18 22.829 12.513 5.100 1.00 40.21 S ATOM 0 H CYS A 18 21.422 10.323 7.550 1.00 34.24 H new ATOM 0 HA CYS A 18 24.114 10.806 6.821 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.580 12.318 7.149 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.033 13.272 7.375 1.00 50.24 H new ATOM 0 HG CYS A 18 22.197 13.569 4.681 1.00 40.21 H new ATOM 316 N ILE A 19 23.310 11.333 9.931 1.00 64.22 N ATOM 317 CA ILE A 19 23.838 11.661 11.250 1.00 51.21 C ATOM 318 C ILE A 19 23.233 10.763 12.322 1.00 51.32 C ATOM 319 O ILE A 19 22.012 10.633 12.422 1.00 31.33 O ATOM 320 CB ILE A 19 23.568 13.133 11.614 1.00 44.24 C ATOM 321 CG1 ILE A 19 22.099 13.481 11.364 1.00 53.54 C ATOM 322 CG2 ILE A 19 24.480 14.052 10.817 1.00 55.00 C ATOM 323 CD1 ILE A 19 21.745 14.905 11.731 1.00 63.11 C ATOM 0 H ILE A 19 22.370 10.937 9.939 1.00 64.22 H new ATOM 0 HA ILE A 19 24.915 11.498 11.209 1.00 51.21 H new ATOM 0 HB ILE A 19 23.780 13.275 12.674 1.00 44.24 H new ATOM 0 HG12 ILE A 19 21.869 13.318 10.311 1.00 53.54 H new ATOM 0 HG13 ILE A 19 21.470 12.800 11.937 1.00 53.54 H new ATOM 0 HG21 ILE A 19 24.277 15.089 11.086 1.00 55.00 H new ATOM 0 HG22 ILE A 19 25.520 13.816 11.041 1.00 55.00 H new ATOM 0 HG23 ILE A 19 24.298 13.911 9.752 1.00 55.00 H new ATOM 0 HD11 ILE A 19 20.689 15.081 11.528 1.00 63.11 H new ATOM 0 HD12 ILE A 19 21.943 15.068 12.791 1.00 63.11 H new ATOM 0 HD13 ILE A 19 22.348 15.594 11.140 1.00 63.11 H new ATOM 335 N ARG A 20 24.093 10.146 13.125 1.00 11.22 N ATOM 336 CA ARG A 20 23.642 9.260 14.192 1.00 55.53 C ATOM 337 C ARG A 20 22.872 10.038 15.256 1.00 10.22 C ATOM 338 O ARG A 20 21.920 9.525 15.845 1.00 20.14 O ATOM 339 CB ARG A 20 24.837 8.549 14.831 1.00 20.13 C ATOM 340 CG ARG A 20 25.884 9.499 15.391 1.00 32.34 C ATOM 341 CD ARG A 20 25.667 9.756 16.873 1.00 41.03 C ATOM 342 NE ARG A 20 26.393 8.800 17.707 1.00 21.41 N ATOM 343 CZ ARG A 20 26.517 8.919 19.023 1.00 1.50 C ATOM 344 NH1 ARG A 20 25.965 9.947 19.655 1.00 1.51 N1+ ATOM 345 NH2 ARG A 20 27.192 8.007 19.712 1.00 63.03 N ATOM 0 H ARG A 20 25.106 10.243 13.057 1.00 11.22 H new ATOM 0 HA ARG A 20 22.975 8.517 13.756 1.00 55.53 H new ATOM 0 HB2 ARG A 20 24.478 7.904 15.633 1.00 20.13 H new ATOM 0 HB3 ARG A 20 25.305 7.904 14.088 1.00 20.13 H new ATOM 0 HG2 ARG A 20 26.878 9.080 15.235 1.00 32.34 H new ATOM 0 HG3 ARG A 20 25.848 10.443 14.848 1.00 32.34 H new ATOM 0 HD2 ARG A 20 25.990 10.768 17.116 1.00 41.03 H new ATOM 0 HD3 ARG A 20 24.602 9.699 17.099 1.00 41.03 H new ATOM 0 HE ARG A 20 26.828 7.997 17.253 1.00 21.41 H new ATOM 0 HH11 ARG A 20 25.444 10.649 19.129 1.00 1.51 H new ATOM 0 HH12 ARG A 20 26.062 10.036 20.666 1.00 1.51 H new ATOM 0 HH21 ARG A 20 27.616 7.214 19.230 1.00 63.03 H new ATOM 0 HH22 ARG A 20 27.287 8.099 20.723 1.00 63.03 H new ATOM 359 N ARG A 21 23.289 11.277 15.494 1.00 75.24 N ATOM 360 CA ARG A 21 22.639 12.124 16.486 1.00 13.12 C ATOM 361 C ARG A 21 21.269 12.582 15.996 1.00 52.31 C ATOM 362 O ARG A 21 21.042 12.716 14.794 1.00 44.34 O ATOM 363 CB ARG A 21 23.513 13.339 16.801 1.00 25.14 C ATOM 364 CG ARG A 21 22.918 14.261 17.854 1.00 22.02 C ATOM 365 CD ARG A 21 23.831 15.444 18.139 1.00 71.50 C ATOM 366 NE ARG A 21 25.162 15.017 18.563 1.00 41.24 N ATOM 367 CZ ARG A 21 26.195 15.843 18.681 1.00 13.43 C ATOM 368 NH1 ARG A 21 26.051 17.133 18.410 1.00 22.11 N1+ ATOM 369 NH2 ARG A 21 27.376 15.380 19.073 1.00 11.51 N ATOM 0 H ARG A 21 24.074 11.716 15.013 1.00 75.24 H new ATOM 0 HA ARG A 21 22.503 11.538 17.395 1.00 13.12 H new ATOM 0 HB2 ARG A 21 24.490 12.995 17.142 1.00 25.14 H new ATOM 0 HB3 ARG A 21 23.676 13.906 15.884 1.00 25.14 H new ATOM 0 HG2 ARG A 21 21.947 14.623 17.516 1.00 22.02 H new ATOM 0 HG3 ARG A 21 22.747 13.702 18.774 1.00 22.02 H new ATOM 0 HD2 ARG A 21 23.916 16.061 17.244 1.00 71.50 H new ATOM 0 HD3 ARG A 21 23.386 16.067 18.915 1.00 71.50 H new ATOM 0 HE ARG A 21 25.306 14.031 18.780 1.00 41.24 H new ATOM 0 HH11 ARG A 21 25.145 17.493 18.110 1.00 22.11 H new ATOM 0 HH12 ARG A 21 26.846 17.765 18.502 1.00 22.11 H new ATOM 0 HH21 ARG A 21 27.491 14.389 19.284 1.00 11.51 H new ATOM 0 HH22 ARG A 21 28.169 16.016 19.163 1.00 11.51 H new ATOM 383 N ALA A 22 20.360 12.821 16.935 1.00 41.44 N ATOM 384 CA ALA A 22 19.013 13.266 16.599 1.00 21.14 C ATOM 385 C ALA A 22 18.312 13.864 17.815 1.00 11.40 C ATOM 386 O ALA A 22 18.693 13.598 18.956 1.00 30.30 O ATOM 387 CB ALA A 22 18.201 12.110 16.035 1.00 11.14 C ATOM 0 H ALA A 22 20.532 12.714 17.935 1.00 41.44 H new ATOM 0 HA ALA A 22 19.093 14.044 15.840 1.00 21.14 H new ATOM 0 HB1 ALA A 22 17.197 12.456 15.788 1.00 11.14 H new ATOM 0 HB2 ALA A 22 18.685 11.730 15.135 1.00 11.14 H new ATOM 0 HB3 ALA A 22 18.138 11.314 16.777 1.00 11.14 H new ATOM 393 N SER A 23 17.287 14.672 17.564 1.00 72.02 N ATOM 394 CA SER A 23 16.537 15.310 18.639 1.00 40.12 C ATOM 395 C SER A 23 17.453 16.168 19.506 1.00 55.40 C ATOM 396 O SER A 23 17.781 15.820 20.641 1.00 42.23 O ATOM 397 CB SER A 23 15.841 14.255 19.500 1.00 41.50 C ATOM 398 OG SER A 23 14.560 13.939 18.983 1.00 32.43 O ATOM 0 H SER A 23 16.957 14.900 16.626 1.00 72.02 H new ATOM 0 HA SER A 23 15.783 15.956 18.189 1.00 40.12 H new ATOM 0 HB2 SER A 23 16.452 13.354 19.541 1.00 41.50 H new ATOM 0 HB3 SER A 23 15.744 14.621 20.522 1.00 41.50 H new ATOM 0 HG SER A 23 14.136 13.261 19.550 1.00 32.43 H new ATOM 404 N PRO A 24 17.877 17.317 18.961 1.00 40.42 N ATOM 405 CA PRO A 24 18.761 18.250 19.666 1.00 32.43 C ATOM 406 C PRO A 24 18.060 18.946 20.828 1.00 1.03 C ATOM 407 O PRO A 24 18.705 19.401 21.774 1.00 23.21 O ATOM 408 CB PRO A 24 19.141 19.265 18.586 1.00 64.13 C ATOM 409 CG PRO A 24 18.019 19.216 17.609 1.00 24.34 C ATOM 410 CD PRO A 24 17.527 17.796 17.613 1.00 55.11 C ATOM 0 HA PRO A 24 19.616 17.742 20.112 1.00 32.43 H new ATOM 0 HB2 PRO A 24 19.257 20.264 19.005 1.00 64.13 H new ATOM 0 HB3 PRO A 24 20.089 19.005 18.114 1.00 64.13 H new ATOM 0 HG2 PRO A 24 17.224 19.905 17.893 1.00 24.34 H new ATOM 0 HG3 PRO A 24 18.355 19.510 16.614 1.00 24.34 H new ATOM 0 HD2 PRO A 24 16.453 17.742 17.434 1.00 55.11 H new ATOM 0 HD3 PRO A 24 18.010 17.201 16.837 1.00 55.11 H new ATOM 418 N THR A 25 16.735 19.027 20.752 1.00 53.12 N ATOM 419 CA THR A 25 15.947 19.668 21.796 1.00 33.22 C ATOM 420 C THR A 25 15.543 18.667 22.873 1.00 53.25 C ATOM 421 O THR A 25 15.377 17.479 22.599 1.00 44.21 O ATOM 422 CB THR A 25 14.678 20.324 21.220 1.00 13.42 C ATOM 423 OG1 THR A 25 13.811 19.321 20.677 1.00 40.31 O ATOM 424 CG2 THR A 25 15.034 21.333 20.138 1.00 12.12 C ATOM 0 H THR A 25 16.185 18.656 19.977 1.00 53.12 H new ATOM 0 HA THR A 25 16.577 20.440 22.238 1.00 33.22 H new ATOM 0 HB THR A 25 14.167 20.847 22.029 1.00 13.42 H new ATOM 0 HG1 THR A 25 13.006 19.746 20.314 1.00 40.31 H new ATOM 0 HG21 THR A 25 14.122 21.783 19.746 1.00 12.12 H new ATOM 0 HG22 THR A 25 15.670 22.111 20.561 1.00 12.12 H new ATOM 0 HG23 THR A 25 15.565 20.829 19.331 1.00 12.12 H new TER 432 THR A 25