USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 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+ 175:sc= 0 (180deg=-0.027) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0476 K(o=-0.048,f=-0.61) USER MOD Single : A 7 GLN : amide:sc= -0.0271 K(o=-0.027,f=-0.64) USER MOD Single : A 8 SER OG : rot 83:sc= 0.151 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 77:sc= 1.09 USER MOD Single : A 14 ASN : amide:sc= -0.0805 X(o=-0.08,f=0) USER MOD Single : A 18 CYS SG : rot 88:sc= -0.0244 USER MOD Single : A 23 SER OG : rot 22:sc=0.000618 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0548 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.051 -1.427 -6.023 1.00 52.14 N ATOM 2 CA SER A 1 5.140 -2.245 -5.502 1.00 21.22 C ATOM 3 C SER A 1 5.826 -1.552 -4.329 1.00 34.33 C ATOM 4 O SER A 1 7.054 -1.502 -4.254 1.00 60.41 O ATOM 5 CB SER A 1 6.159 -2.536 -6.605 1.00 22.23 C ATOM 6 OG SER A 1 6.510 -1.353 -7.301 1.00 44.41 O ATOM 0 H1 SER A 1 3.654 -1.878 -6.872 1.00 52.14 H new ATOM 0 H2 SER A 1 3.309 -1.336 -5.300 1.00 52.14 H new ATOM 0 H3 SER A 1 4.413 -0.483 -6.269 1.00 52.14 H new ATOM 0 HA SER A 1 4.719 -3.186 -5.149 1.00 21.22 H new ATOM 0 HB2 SER A 1 7.052 -2.984 -6.170 1.00 22.23 H new ATOM 0 HB3 SER A 1 5.745 -3.263 -7.304 1.00 22.23 H new ATOM 0 HG SER A 1 7.164 -1.566 -7.999 1.00 44.41 H new ATOM 11 N LYS A 2 5.024 -1.018 -3.414 1.00 31.11 N ATOM 12 CA LYS A 2 5.552 -0.328 -2.243 1.00 70.10 C ATOM 13 C LYS A 2 6.410 0.864 -2.653 1.00 30.42 C ATOM 14 O LYS A 2 7.350 1.237 -1.951 1.00 42.54 O ATOM 15 CB LYS A 2 6.376 -1.292 -1.386 1.00 5.55 C ATOM 16 CG LYS A 2 5.628 -2.559 -1.006 1.00 12.52 C ATOM 17 CD LYS A 2 4.437 -2.256 -0.112 1.00 43.22 C ATOM 18 CE LYS A 2 3.490 -3.443 -0.026 1.00 2.30 C ATOM 19 NZ LYS A 2 3.964 -4.461 0.952 1.00 71.42 N1+ ATOM 0 H LYS A 2 4.006 -1.050 -3.461 1.00 31.11 H new ATOM 0 HA LYS A 2 4.708 0.039 -1.658 1.00 70.10 H new ATOM 0 HB2 LYS A 2 7.282 -1.564 -1.928 1.00 5.55 H new ATOM 0 HB3 LYS A 2 6.690 -0.779 -0.477 1.00 5.55 H new ATOM 0 HG2 LYS A 2 5.287 -3.066 -1.909 1.00 12.52 H new ATOM 0 HG3 LYS A 2 6.305 -3.242 -0.493 1.00 12.52 H new ATOM 0 HD2 LYS A 2 4.787 -1.995 0.887 1.00 43.22 H new ATOM 0 HD3 LYS A 2 3.901 -1.389 -0.499 1.00 43.22 H new ATOM 0 HE2 LYS A 2 2.498 -3.096 0.263 1.00 2.30 H new ATOM 0 HE3 LYS A 2 3.393 -3.902 -1.010 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 3.292 -5.254 0.981 1.00 71.42 H new ATOM 0 HZ2 LYS A 2 4.900 -4.811 0.663 1.00 71.42 H new ATOM 0 HZ3 LYS A 2 4.032 -4.030 1.896 1.00 71.42 H new ATOM 33 N CYS A 3 6.079 1.459 -3.794 1.00 42.35 N ATOM 34 CA CYS A 3 6.819 2.610 -4.299 1.00 12.42 C ATOM 35 C CYS A 3 6.620 3.823 -3.395 1.00 71.24 C ATOM 36 O CYS A 3 7.585 4.402 -2.894 1.00 3.34 O ATOM 37 CB CYS A 3 6.373 2.945 -5.724 1.00 72.13 C ATOM 38 SG CYS A 3 7.096 4.479 -6.388 1.00 70.53 S ATOM 0 H CYS A 3 5.303 1.163 -4.387 1.00 42.35 H new ATOM 0 HA CYS A 3 7.878 2.354 -4.308 1.00 12.42 H new ATOM 0 HB2 CYS A 3 6.639 2.117 -6.381 1.00 72.13 H new ATOM 0 HB3 CYS A 3 5.287 3.030 -5.743 1.00 72.13 H new ATOM 0 HG CYS A 3 6.661 4.676 -7.597 1.00 70.53 H new ATOM 43 N ARG A 4 5.363 4.202 -3.189 1.00 14.21 N ATOM 44 CA ARG A 4 5.038 5.346 -2.346 1.00 1.45 C ATOM 45 C ARG A 4 5.692 5.213 -0.973 1.00 13.00 C ATOM 46 O ARG A 4 6.244 6.176 -0.442 1.00 73.41 O ATOM 47 CB ARG A 4 3.522 5.477 -2.189 1.00 34.42 C ATOM 48 CG ARG A 4 3.095 6.699 -1.394 1.00 51.42 C ATOM 49 CD ARG A 4 3.346 7.983 -2.168 1.00 20.23 C ATOM 50 NE ARG A 4 2.214 8.338 -3.021 1.00 30.40 N ATOM 51 CZ ARG A 4 1.085 8.867 -2.562 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.938 9.103 -1.266 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 0.101 9.163 -3.400 1.00 2.41 N ATOM 0 H ARG A 4 4.553 3.733 -3.594 1.00 14.21 H new ATOM 0 HA ARG A 4 5.425 6.243 -2.829 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.065 5.520 -3.178 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.138 4.583 -1.699 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.036 6.622 -1.148 1.00 51.42 H new ATOM 0 HG3 ARG A 4 3.640 6.729 -0.451 1.00 51.42 H new ATOM 0 HD2 ARG A 4 3.542 8.796 -1.468 1.00 20.23 H new ATOM 0 HD3 ARG A 4 4.240 7.868 -2.781 1.00 20.23 H new ATOM 0 HE ARG A 4 2.295 8.170 -4.024 1.00 30.40 H new ATOM 0 HH11 ARG A 4 1.693 8.878 -0.618 1.00 75.14 H new ATOM 0 HH12 ARG A 4 0.070 9.509 -0.917 1.00 75.14 H new ATOM 0 HH21 ARG A 4 0.210 8.985 -4.398 1.00 2.41 H new ATOM 0 HH22 ARG A 4 -0.765 9.569 -3.046 1.00 2.41 H new ATOM 67 N GLN A 5 5.624 4.014 -0.405 1.00 40.52 N ATOM 68 CA GLN A 5 6.208 3.755 0.906 1.00 31.05 C ATOM 69 C GLN A 5 7.731 3.822 0.846 1.00 52.32 C ATOM 70 O GLN A 5 8.377 4.323 1.765 1.00 60.25 O ATOM 71 CB GLN A 5 5.766 2.386 1.425 1.00 51.44 C ATOM 72 CG GLN A 5 6.492 1.950 2.687 1.00 40.23 C ATOM 73 CD GLN A 5 6.343 2.944 3.821 1.00 14.04 C ATOM 74 OE1 GLN A 5 7.330 3.397 4.399 1.00 64.00 O ATOM 75 NE2 GLN A 5 5.102 3.290 4.145 1.00 62.24 N ATOM 0 H GLN A 5 5.170 3.206 -0.832 1.00 40.52 H new ATOM 0 HA GLN A 5 5.855 4.526 1.591 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.694 2.410 1.622 1.00 51.44 H new ATOM 0 HB3 GLN A 5 5.930 1.641 0.646 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.108 0.981 3.006 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.550 1.815 2.464 1.00 40.23 H new ATOM 0 HE21 GLN A 5 4.312 2.889 3.639 1.00 62.24 H new ATOM 0 HE22 GLN A 5 4.939 3.956 4.900 1.00 62.24 H new ATOM 84 N TRP A 6 8.297 3.311 -0.241 1.00 74.22 N ATOM 85 CA TRP A 6 9.745 3.312 -0.421 1.00 54.14 C ATOM 86 C TRP A 6 10.278 4.735 -0.540 1.00 12.45 C ATOM 87 O TRP A 6 11.224 5.111 0.152 1.00 70.12 O ATOM 88 CB TRP A 6 10.126 2.506 -1.664 1.00 11.32 C ATOM 89 CG TRP A 6 11.579 2.604 -2.014 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.640 2.382 -1.181 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.134 2.953 -3.287 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.819 2.572 -1.861 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.536 2.921 -3.155 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.582 3.286 -4.527 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.389 3.212 -4.216 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.431 3.573 -5.578 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.822 3.535 -5.417 1.00 23.32 C ATOM 0 H TRP A 6 7.776 2.891 -1.011 1.00 74.22 H new ATOM 0 HA TRP A 6 10.195 2.848 0.456 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.869 1.459 -1.502 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.532 2.853 -2.509 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.563 2.099 -0.142 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.754 2.470 -1.466 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.511 3.318 -4.661 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.462 3.184 -4.094 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 12.015 3.831 -6.541 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.459 3.765 -6.258 1.00 23.32 H new ATOM 108 N GLN A 7 9.665 5.521 -1.420 1.00 64.21 N ATOM 109 CA GLN A 7 10.081 6.902 -1.628 1.00 32.52 C ATOM 110 C GLN A 7 10.149 7.656 -0.304 1.00 14.01 C ATOM 111 O GLN A 7 11.146 8.314 -0.003 1.00 2.53 O ATOM 112 CB GLN A 7 9.115 7.609 -2.581 1.00 54.23 C ATOM 113 CG GLN A 7 9.081 7.002 -3.974 1.00 32.52 C ATOM 114 CD GLN A 7 10.197 7.515 -4.862 1.00 62.20 C ATOM 115 OE1 GLN A 7 10.507 8.707 -4.863 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.809 6.615 -5.623 1.00 55.02 N ATOM 0 H GLN A 7 8.880 5.225 -1.999 1.00 64.21 H new ATOM 0 HA GLN A 7 11.077 6.892 -2.071 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.112 7.579 -2.156 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.397 8.659 -2.658 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.154 5.917 -3.895 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.121 7.224 -4.439 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.519 5.638 -5.590 1.00 55.02 H new ATOM 0 HE22 GLN A 7 11.569 6.901 -6.240 1.00 55.02 H new ATOM 125 N SER A 8 9.084 7.554 0.485 1.00 14.14 N ATOM 126 CA SER A 8 9.022 8.229 1.776 1.00 61.41 C ATOM 127 C SER A 8 10.017 7.618 2.758 1.00 40.42 C ATOM 128 O SER A 8 10.681 8.329 3.512 1.00 20.21 O ATOM 129 CB SER A 8 7.606 8.149 2.350 1.00 43.41 C ATOM 130 OG SER A 8 6.656 8.669 1.437 1.00 72.05 O ATOM 0 H SER A 8 8.253 7.011 0.253 1.00 14.14 H new ATOM 0 HA SER A 8 9.286 9.276 1.623 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.362 7.112 2.582 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.558 8.705 3.286 1.00 43.41 H new ATOM 0 HG SER A 8 6.418 7.978 0.784 1.00 72.05 H new ATOM 136 N LYS A 9 10.114 6.293 2.742 1.00 43.50 N ATOM 137 CA LYS A 9 11.028 5.582 3.629 1.00 3.15 C ATOM 138 C LYS A 9 12.461 6.069 3.438 1.00 35.40 C ATOM 139 O LYS A 9 13.263 6.051 4.372 1.00 42.33 O ATOM 140 CB LYS A 9 10.952 4.075 3.373 1.00 44.12 C ATOM 141 CG LYS A 9 11.722 3.247 4.385 1.00 60.21 C ATOM 142 CD LYS A 9 11.049 1.907 4.637 1.00 44.23 C ATOM 143 CE LYS A 9 11.287 1.422 6.058 1.00 21.23 C ATOM 144 NZ LYS A 9 10.693 0.076 6.292 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.571 5.689 2.125 1.00 43.50 H new ATOM 0 HA LYS A 9 10.728 5.785 4.657 1.00 3.15 H new ATOM 0 HB2 LYS A 9 9.907 3.766 3.383 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.337 3.865 2.375 1.00 44.12 H new ATOM 0 HG2 LYS A 9 12.738 3.083 4.025 1.00 60.21 H new ATOM 0 HG3 LYS A 9 11.801 3.798 5.322 1.00 60.21 H new ATOM 0 HD2 LYS A 9 9.978 1.997 4.457 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.430 1.169 3.931 1.00 44.23 H new ATOM 0 HE2 LYS A 9 12.359 1.385 6.254 1.00 21.23 H new ATOM 0 HE3 LYS A 9 10.858 2.135 6.762 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 10.877 -0.219 7.272 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 9.667 0.116 6.129 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 11.120 -0.610 5.638 1.00 24.15 H new ATOM 158 N ILE A 10 12.776 6.505 2.222 1.00 72.33 N ATOM 159 CA ILE A 10 14.111 6.999 1.910 1.00 13.12 C ATOM 160 C ILE A 10 14.340 8.381 2.511 1.00 11.41 C ATOM 161 O ILE A 10 15.358 8.627 3.159 1.00 14.01 O ATOM 162 CB ILE A 10 14.345 7.068 0.389 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.176 5.683 -0.238 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.729 7.625 0.091 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.475 5.708 -1.578 1.00 61.55 C ATOM 0 H ILE A 10 12.124 6.526 1.437 1.00 72.33 H new ATOM 0 HA ILE A 10 14.818 6.294 2.347 1.00 13.12 H new ATOM 0 HB ILE A 10 13.604 7.737 -0.048 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.158 5.226 -0.359 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.612 5.050 0.446 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.880 7.668 -0.988 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.815 8.628 0.509 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.485 6.979 0.538 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.390 4.692 -1.963 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.479 6.136 -1.460 1.00 61.55 H new ATOM 0 HD13 ILE A 10 14.050 6.314 -2.278 1.00 61.55 H new ATOM 177 N ARG A 11 13.386 9.280 2.296 1.00 0.13 N ATOM 178 CA ARG A 11 13.483 10.638 2.817 1.00 65.51 C ATOM 179 C ARG A 11 13.769 10.626 4.315 1.00 41.44 C ATOM 180 O ARG A 11 14.413 11.534 4.842 1.00 72.44 O ATOM 181 CB ARG A 11 12.189 11.406 2.541 1.00 15.04 C ATOM 182 CG ARG A 11 12.271 12.321 1.331 1.00 21.32 C ATOM 183 CD ARG A 11 12.304 11.528 0.033 1.00 52.43 C ATOM 184 NE ARG A 11 10.976 11.064 -0.359 1.00 75.41 N ATOM 185 CZ ARG A 11 10.081 11.830 -0.971 1.00 32.22 C ATOM 186 NH1 ARG A 11 10.370 13.092 -1.260 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 8.893 11.336 -1.296 1.00 20.32 N ATOM 0 H ARG A 11 12.536 9.092 1.764 1.00 0.13 H new ATOM 0 HA ARG A 11 14.309 11.137 2.310 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.378 10.693 2.393 1.00 15.04 H new ATOM 0 HB3 ARG A 11 11.935 12.000 3.419 1.00 15.04 H new ATOM 0 HG2 ARG A 11 11.415 12.995 1.325 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.165 12.941 1.402 1.00 21.32 H new ATOM 0 HD2 ARG A 11 12.720 12.149 -0.761 1.00 52.43 H new ATOM 0 HD3 ARG A 11 12.968 10.671 0.148 1.00 52.43 H new ATOM 0 HE ARG A 11 10.722 10.098 -0.151 1.00 75.41 H new ATOM 0 HH11 ARG A 11 11.282 13.476 -1.012 1.00 23.24 H new ATOM 0 HH12 ARG A 11 9.680 13.678 -1.730 1.00 23.24 H new ATOM 0 HH21 ARG A 11 8.666 10.366 -1.076 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.207 11.926 -1.766 1.00 20.32 H new ATOM 201 N ARG A 12 13.287 9.592 4.997 1.00 51.21 N ATOM 202 CA ARG A 12 13.492 9.462 6.435 1.00 65.20 C ATOM 203 C ARG A 12 14.856 8.850 6.738 1.00 74.11 C ATOM 204 O ARG A 12 15.495 9.193 7.733 1.00 62.24 O ATOM 205 CB ARG A 12 12.386 8.603 7.053 1.00 65.24 C ATOM 206 CG ARG A 12 11.928 9.089 8.418 1.00 33.21 C ATOM 207 CD ARG A 12 10.488 8.689 8.698 1.00 44.21 C ATOM 208 NE ARG A 12 10.282 7.250 8.559 1.00 72.10 N ATOM 209 CZ ARG A 12 9.253 6.601 9.089 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.340 7.258 9.790 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 9.133 5.290 8.918 1.00 3.22 N ATOM 0 H ARG A 12 12.752 8.832 4.577 1.00 51.21 H new ATOM 0 HA ARG A 12 13.457 10.459 6.873 1.00 65.20 H new ATOM 0 HB2 ARG A 12 11.531 8.586 6.377 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.742 7.577 7.143 1.00 65.24 H new ATOM 0 HG2 ARG A 12 12.578 8.676 9.189 1.00 33.21 H new ATOM 0 HG3 ARG A 12 12.022 10.174 8.469 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.216 8.998 9.707 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.825 9.218 8.013 1.00 44.21 H new ATOM 0 HE ARG A 12 10.967 6.714 8.025 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.427 8.265 9.923 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.550 6.756 10.196 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.832 4.780 8.379 1.00 3.22 H new ATOM 0 HH22 ARG A 12 8.341 4.793 9.326 1.00 3.22 H new ATOM 225 N THR A 13 15.296 7.940 5.873 1.00 63.21 N ATOM 226 CA THR A 13 16.582 7.279 6.049 1.00 61.45 C ATOM 227 C THR A 13 17.734 8.219 5.713 1.00 65.10 C ATOM 228 O THR A 13 18.849 8.051 6.207 1.00 25.05 O ATOM 229 CB THR A 13 16.690 6.018 5.171 1.00 32.44 C ATOM 230 OG1 THR A 13 15.643 5.099 5.501 1.00 33.43 O ATOM 231 CG2 THR A 13 18.041 5.343 5.356 1.00 72.25 C ATOM 0 H THR A 13 14.780 7.645 5.044 1.00 63.21 H new ATOM 0 HA THR A 13 16.648 6.989 7.098 1.00 61.45 H new ATOM 0 HB THR A 13 16.592 6.320 4.128 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.801 5.405 5.103 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.093 4.455 4.726 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.835 6.035 5.075 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.164 5.055 6.400 1.00 72.25 H new ATOM 239 N ASN A 14 17.457 9.209 4.871 1.00 35.44 N ATOM 240 CA ASN A 14 18.472 10.177 4.469 1.00 14.12 C ATOM 241 C ASN A 14 19.149 10.794 5.689 1.00 52.42 C ATOM 242 O ASN A 14 20.358 10.676 5.885 1.00 32.11 O ATOM 243 CB ASN A 14 17.845 11.276 3.609 1.00 55.34 C ATOM 244 CG ASN A 14 18.207 11.140 2.143 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.590 12.112 1.493 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.086 9.928 1.614 1.00 63.12 N ATOM 0 H ASN A 14 16.539 9.362 4.454 1.00 35.44 H new ATOM 0 HA ASN A 14 19.227 9.653 3.883 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.761 11.244 3.717 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.173 12.250 3.973 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.314 9.775 0.632 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.765 9.150 2.190 1.00 63.12 H new ATOM 253 N PRO A 15 18.351 11.468 6.531 1.00 51.30 N ATOM 254 CA PRO A 15 18.851 12.115 7.747 1.00 5.31 C ATOM 255 C PRO A 15 19.280 11.106 8.806 1.00 2.14 C ATOM 256 O PRO A 15 20.366 11.217 9.378 1.00 5.33 O ATOM 257 CB PRO A 15 17.647 12.925 8.237 1.00 53.03 C ATOM 258 CG PRO A 15 16.462 12.216 7.682 1.00 61.31 C ATOM 259 CD PRO A 15 16.900 11.648 6.360 1.00 34.45 C ATOM 0 HA PRO A 15 19.738 12.718 7.553 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.612 12.962 9.326 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.693 13.955 7.884 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.130 11.426 8.355 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.623 12.900 7.554 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.401 10.704 6.143 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.673 12.325 5.537 1.00 34.45 H new ATOM 267 N ILE A 16 18.423 10.124 9.064 1.00 42.30 N ATOM 268 CA ILE A 16 18.716 9.096 10.054 1.00 23.32 C ATOM 269 C ILE A 16 20.048 8.414 9.760 1.00 15.05 C ATOM 270 O ILE A 16 20.707 7.899 10.665 1.00 12.43 O ATOM 271 CB ILE A 16 17.605 8.029 10.104 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.269 8.670 10.481 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.970 6.931 11.091 1.00 75.41 C ATOM 274 CD1 ILE A 16 15.077 7.776 10.224 1.00 3.11 C ATOM 0 H ILE A 16 17.520 10.019 8.601 1.00 42.30 H new ATOM 0 HA ILE A 16 18.772 9.596 11.021 1.00 23.32 H new ATOM 0 HB ILE A 16 17.505 7.582 9.115 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.290 8.940 11.537 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.147 9.595 9.918 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.176 6.185 11.115 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.902 6.459 10.781 1.00 75.41 H new ATOM 0 HG23 ILE A 16 18.094 7.361 12.085 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.164 8.295 10.514 1.00 3.11 H new ATOM 0 HD12 ILE A 16 15.031 7.527 9.164 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.176 6.861 10.808 1.00 3.11 H new ATOM 286 N PHE A 17 20.440 8.414 8.491 1.00 22.53 N ATOM 287 CA PHE A 17 21.694 7.797 8.077 1.00 75.03 C ATOM 288 C PHE A 17 22.792 8.845 7.920 1.00 21.31 C ATOM 289 O PHE A 17 23.979 8.542 8.046 1.00 54.01 O ATOM 290 CB PHE A 17 21.504 7.039 6.761 1.00 72.10 C ATOM 291 CG PHE A 17 22.766 6.406 6.247 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.225 5.214 6.783 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.492 7.002 5.229 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.386 4.627 6.312 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.652 6.420 4.754 1.00 63.24 C ATOM 296 CZ PHE A 17 25.099 5.232 5.296 1.00 42.30 C ATOM 0 H PHE A 17 19.907 8.835 7.730 1.00 22.53 H new ATOM 0 HA PHE A 17 21.997 7.094 8.853 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.750 6.265 6.902 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.118 7.726 6.008 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.670 4.737 7.578 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.148 7.932 4.802 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.734 3.698 6.738 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.208 6.894 3.959 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.005 4.776 4.926 1.00 42.30 H new ATOM 306 N CYS A 18 22.385 10.080 7.644 1.00 34.24 N ATOM 307 CA CYS A 18 23.332 11.175 7.468 1.00 25.42 C ATOM 308 C CYS A 18 23.908 11.616 8.811 1.00 32.04 C ATOM 309 O CYS A 18 25.031 12.117 8.881 1.00 21.51 O ATOM 310 CB CYS A 18 22.652 12.359 6.778 1.00 50.24 C ATOM 311 SG CYS A 18 22.843 12.374 4.967 1.00 40.21 S ATOM 0 H CYS A 18 21.406 10.347 7.537 1.00 34.24 H new ATOM 0 HA CYS A 18 24.149 10.819 6.841 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.589 12.346 7.020 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.060 13.285 7.183 1.00 50.24 H new ATOM 0 HG CYS A 18 21.885 11.683 4.424 1.00 40.21 H new ATOM 316 N ILE A 19 23.132 11.428 9.872 1.00 64.22 N ATOM 317 CA ILE A 19 23.565 11.806 11.212 1.00 51.21 C ATOM 318 C ILE A 19 23.007 10.849 12.259 1.00 51.32 C ATOM 319 O ILE A 19 21.862 10.405 12.163 1.00 31.33 O ATOM 320 CB ILE A 19 23.131 13.242 11.559 1.00 44.24 C ATOM 321 CG1 ILE A 19 21.616 13.391 11.408 1.00 53.54 C ATOM 322 CG2 ILE A 19 23.858 14.243 10.677 1.00 55.00 C ATOM 323 CD1 ILE A 19 21.086 14.716 11.907 1.00 63.11 C ATOM 0 H ILE A 19 22.200 11.016 9.830 1.00 64.22 H new ATOM 0 HA ILE A 19 24.654 11.754 11.220 1.00 51.21 H new ATOM 0 HB ILE A 19 23.395 13.444 12.597 1.00 44.24 H new ATOM 0 HG12 ILE A 19 21.351 13.276 10.357 1.00 53.54 H new ATOM 0 HG13 ILE A 19 21.124 12.584 11.951 1.00 53.54 H new ATOM 0 HG21 ILE A 19 23.540 15.253 10.935 1.00 55.00 H new ATOM 0 HG22 ILE A 19 24.933 14.150 10.831 1.00 55.00 H new ATOM 0 HG23 ILE A 19 23.623 14.044 9.631 1.00 55.00 H new ATOM 0 HD11 ILE A 19 20.005 14.751 11.768 1.00 63.11 H new ATOM 0 HD12 ILE A 19 21.320 14.826 12.966 1.00 63.11 H new ATOM 0 HD13 ILE A 19 21.550 15.528 11.347 1.00 63.11 H new ATOM 335 N ARG A 20 23.821 10.537 13.262 1.00 11.22 N ATOM 336 CA ARG A 20 23.408 9.634 14.330 1.00 55.53 C ATOM 337 C ARG A 20 23.290 10.378 15.656 1.00 10.22 C ATOM 338 O ARG A 20 22.528 9.981 16.537 1.00 20.14 O ATOM 339 CB ARG A 20 24.406 8.482 14.466 1.00 20.13 C ATOM 340 CG ARG A 20 25.841 8.939 14.665 1.00 32.34 C ATOM 341 CD ARG A 20 26.656 7.904 15.424 1.00 41.03 C ATOM 342 NE ARG A 20 27.826 7.466 14.668 1.00 21.41 N ATOM 343 CZ ARG A 20 27.764 6.624 13.642 1.00 1.50 C ATOM 344 NH1 ARG A 20 26.597 6.132 13.252 1.00 1.51 N1+ ATOM 345 NH2 ARG A 20 28.873 6.272 13.003 1.00 63.03 N ATOM 0 H ARG A 20 24.771 10.896 13.358 1.00 11.22 H new ATOM 0 HA ARG A 20 22.429 9.230 14.072 1.00 55.53 H new ATOM 0 HB2 ARG A 20 24.113 7.856 15.309 1.00 20.13 H new ATOM 0 HB3 ARG A 20 24.353 7.859 13.573 1.00 20.13 H new ATOM 0 HG2 ARG A 20 26.302 9.126 13.695 1.00 32.34 H new ATOM 0 HG3 ARG A 20 25.851 9.883 15.210 1.00 32.34 H new ATOM 0 HD2 ARG A 20 26.977 8.324 16.377 1.00 41.03 H new ATOM 0 HD3 ARG A 20 26.027 7.043 15.650 1.00 41.03 H new ATOM 0 HE ARG A 20 28.740 7.826 14.942 1.00 21.41 H new ATOM 0 HH11 ARG A 20 25.742 6.399 13.740 1.00 1.51 H new ATOM 0 HH12 ARG A 20 26.554 5.486 12.464 1.00 1.51 H new ATOM 0 HH21 ARG A 20 29.774 6.648 13.300 1.00 63.03 H new ATOM 0 HH22 ARG A 20 28.825 5.626 12.215 1.00 63.03 H new ATOM 359 N ARG A 21 24.051 11.460 15.792 1.00 75.24 N ATOM 360 CA ARG A 21 24.032 12.258 17.011 1.00 13.12 C ATOM 361 C ARG A 21 22.620 12.746 17.321 1.00 52.31 C ATOM 362 O ARG A 21 22.025 12.359 18.326 1.00 44.34 O ATOM 363 CB ARG A 21 24.978 13.454 16.877 1.00 25.14 C ATOM 364 CG ARG A 21 26.431 13.117 17.170 1.00 22.02 C ATOM 365 CD ARG A 21 27.199 14.335 17.656 1.00 71.50 C ATOM 366 NE ARG A 21 27.545 15.237 16.560 1.00 41.24 N ATOM 367 CZ ARG A 21 28.378 16.263 16.687 1.00 13.43 C ATOM 368 NH1 ARG A 21 28.947 16.518 17.858 1.00 22.11 N1+ ATOM 369 NH2 ARG A 21 28.643 17.038 15.644 1.00 11.51 N ATOM 0 H ARG A 21 24.688 11.803 15.073 1.00 75.24 H new ATOM 0 HA ARG A 21 24.368 11.627 17.834 1.00 13.12 H new ATOM 0 HB2 ARG A 21 24.903 13.854 15.866 1.00 25.14 H new ATOM 0 HB3 ARG A 21 24.652 14.242 17.556 1.00 25.14 H new ATOM 0 HG2 ARG A 21 26.478 12.331 17.924 1.00 22.02 H new ATOM 0 HG3 ARG A 21 26.903 12.724 16.270 1.00 22.02 H new ATOM 0 HD2 ARG A 21 26.600 14.872 18.392 1.00 71.50 H new ATOM 0 HD3 ARG A 21 28.109 14.012 18.161 1.00 71.50 H new ATOM 0 HE ARG A 21 27.123 15.069 15.647 1.00 41.24 H new ATOM 0 HH11 ARG A 21 28.745 15.925 18.663 1.00 22.11 H new ATOM 0 HH12 ARG A 21 29.587 17.307 17.953 1.00 22.11 H new ATOM 0 HH21 ARG A 21 28.207 16.846 14.742 1.00 11.51 H new ATOM 0 HH22 ARG A 21 29.283 17.826 15.744 1.00 11.51 H new ATOM 383 N ALA A 22 22.089 13.599 16.450 1.00 41.44 N ATOM 384 CA ALA A 22 20.747 14.138 16.630 1.00 21.14 C ATOM 385 C ALA A 22 19.688 13.121 16.221 1.00 11.40 C ATOM 386 O ALA A 22 19.906 12.311 15.320 1.00 30.30 O ATOM 387 CB ALA A 22 20.584 15.423 15.831 1.00 11.14 C ATOM 0 H ALA A 22 22.568 13.931 15.613 1.00 41.44 H new ATOM 0 HA ALA A 22 20.610 14.360 17.688 1.00 21.14 H new ATOM 0 HB1 ALA A 22 19.577 15.815 15.974 1.00 11.14 H new ATOM 0 HB2 ALA A 22 21.312 16.159 16.173 1.00 11.14 H new ATOM 0 HB3 ALA A 22 20.746 15.217 14.773 1.00 11.14 H new ATOM 393 N SER A 23 18.540 13.168 16.890 1.00 72.02 N ATOM 394 CA SER A 23 17.448 12.246 16.599 1.00 40.12 C ATOM 395 C SER A 23 16.101 12.958 16.677 1.00 55.40 C ATOM 396 O SER A 23 15.314 12.752 17.602 1.00 42.23 O ATOM 397 CB SER A 23 17.473 11.068 17.574 1.00 41.50 C ATOM 398 OG SER A 23 18.358 10.055 17.127 1.00 32.43 O ATOM 0 H SER A 23 18.342 13.834 17.637 1.00 72.02 H new ATOM 0 HA SER A 23 17.583 11.871 15.585 1.00 40.12 H new ATOM 0 HB2 SER A 23 17.781 11.415 18.561 1.00 41.50 H new ATOM 0 HB3 SER A 23 16.469 10.658 17.679 1.00 41.50 H new ATOM 0 HG SER A 23 19.011 10.441 16.507 1.00 32.43 H new ATOM 404 N PRO A 24 15.828 13.819 15.685 1.00 40.42 N ATOM 405 CA PRO A 24 14.577 14.579 15.619 1.00 32.43 C ATOM 406 C PRO A 24 13.374 13.691 15.312 1.00 1.03 C ATOM 407 O PRO A 24 13.523 12.588 14.786 1.00 23.21 O ATOM 408 CB PRO A 24 14.821 15.564 14.473 1.00 64.13 C ATOM 409 CG PRO A 24 15.845 14.902 13.616 1.00 24.34 C ATOM 410 CD PRO A 24 16.720 14.114 14.552 1.00 55.11 C ATOM 0 HA PRO A 24 14.341 15.059 16.569 1.00 32.43 H new ATOM 0 HB2 PRO A 24 13.904 15.758 13.916 1.00 64.13 H new ATOM 0 HB3 PRO A 24 15.177 16.524 14.846 1.00 64.13 H new ATOM 0 HG2 PRO A 24 15.375 14.250 12.879 1.00 24.34 H new ATOM 0 HG3 PRO A 24 16.428 15.639 13.064 1.00 24.34 H new ATOM 0 HD2 PRO A 24 17.090 13.202 14.084 1.00 55.11 H new ATOM 0 HD3 PRO A 24 17.592 14.688 14.866 1.00 55.11 H new ATOM 418 N THR A 25 12.184 14.181 15.644 1.00 53.12 N ATOM 419 CA THR A 25 10.957 13.432 15.404 1.00 33.22 C ATOM 420 C THR A 25 10.475 13.610 13.969 1.00 53.25 C ATOM 421 O THR A 25 10.758 14.624 13.329 1.00 44.21 O ATOM 422 CB THR A 25 9.836 13.868 16.367 1.00 13.42 C ATOM 423 OG1 THR A 25 9.929 15.273 16.624 1.00 40.31 O ATOM 424 CG2 THR A 25 9.920 13.100 17.678 1.00 12.12 C ATOM 0 H THR A 25 12.044 15.093 16.080 1.00 53.12 H new ATOM 0 HA THR A 25 11.189 12.381 15.579 1.00 33.22 H new ATOM 0 HB THR A 25 8.878 13.649 15.897 1.00 13.42 H new ATOM 0 HG1 THR A 25 9.212 15.542 17.235 1.00 40.31 H new ATOM 0 HG21 THR A 25 9.119 13.425 18.342 1.00 12.12 H new ATOM 0 HG22 THR A 25 9.818 12.033 17.482 1.00 12.12 H new ATOM 0 HG23 THR A 25 10.883 13.292 18.151 1.00 12.12 H new TER 432 THR A 25