USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 6 SER OG : rot 44:sc= 1.12 USER MOD Set 1.2: A 37 ASN :FLIP amide:sc= 2.13 F(o=0.63,f=3.3) USER MOD Single : A 1 TRP N :NH3+ -150:sc= 1.32 (180deg=0.131) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 13 ASN : amide:sc= 0.215 X(o=0.22,f=-0.055) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.884 K(o=-0.88,f=-1.9!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0567 X(o=-0.057,f=0.2) USER MOD Single : A 29 ASN : amide:sc=-0.00683 X(o=-0.0068,f=0) USER MOD Single : A 33 THR OG1 : rot -150:sc= 0.0879 USER MOD Single : A 35 ASN : amide:sc= -0.358 X(o=-0.36,f=0) USER MOD Single : A 39 ASN : amide:sc=-0.00441 X(o=-0.0044,f=-0.0044) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 106:sc= 0.773 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.860 -0.084 -1.018 1.00 55.25 N ATOM 2 CA TRP A 1 2.132 -0.373 -1.671 1.00 34.02 C ATOM 3 C TRP A 1 3.071 0.824 -1.586 1.00 5.50 C ATOM 4 O TRP A 1 2.680 1.955 -1.874 1.00 32.42 O ATOM 5 CB TRP A 1 1.903 -0.755 -3.134 1.00 53.32 C ATOM 6 CG TRP A 1 1.092 0.254 -3.891 1.00 65.42 C ATOM 7 CD1 TRP A 1 -0.257 0.449 -3.809 1.00 44.34 C ATOM 8 CD2 TRP A 1 1.580 1.202 -4.846 1.00 43.32 C ATOM 9 NE1 TRP A 1 -0.637 1.463 -4.656 1.00 60.50 N ATOM 10 CE2 TRP A 1 0.471 1.942 -5.303 1.00 24.52 C ATOM 11 CE3 TRP A 1 2.846 1.501 -5.358 1.00 73.35 C ATOM 12 CZ2 TRP A 1 0.592 2.958 -6.247 1.00 64.50 C ATOM 13 CZ3 TRP A 1 2.964 2.509 -6.296 1.00 11.22 C ATOM 14 CH2 TRP A 1 1.843 3.228 -6.732 1.00 1.43 C ATOM 0 H1 TRP A 1 0.459 -0.964 -0.635 1.00 55.25 H new ATOM 0 H2 TRP A 1 1.013 0.593 -0.243 1.00 55.25 H new ATOM 0 H3 TRP A 1 0.200 0.325 -1.710 1.00 55.25 H new ATOM 0 HA TRP A 1 2.596 -1.212 -1.153 1.00 34.02 H new ATOM 0 HB2 TRP A 1 2.868 -0.878 -3.626 1.00 53.32 H new ATOM 0 HB3 TRP A 1 1.399 -1.721 -3.175 1.00 53.32 H new ATOM 0 HD1 TRP A 1 -0.927 -0.111 -3.173 1.00 44.34 H new ATOM 0 HE1 TRP A 1 -1.590 1.804 -4.782 1.00 60.50 H new ATOM 0 HE3 TRP A 1 3.716 0.954 -5.026 1.00 73.35 H new ATOM 0 HZ2 TRP A 1 -0.271 3.513 -6.585 1.00 64.50 H new ATOM 0 HZ3 TRP A 1 3.937 2.747 -6.700 1.00 11.22 H new ATOM 0 HH2 TRP A 1 1.969 4.011 -7.465 1.00 1.43 H new ATOM 25 N GLY A 2 4.315 0.569 -1.189 1.00 14.10 N ATOM 26 CA GLY A 2 5.291 1.637 -1.074 1.00 34.13 C ATOM 27 C GLY A 2 6.321 1.603 -2.185 1.00 51.11 C ATOM 28 O GLY A 2 7.361 0.956 -2.058 1.00 72.15 O ATOM 0 H GLY A 2 4.664 -0.358 -0.945 1.00 14.10 H new ATOM 0 HA2 GLY A 2 4.777 2.598 -1.089 1.00 34.13 H new ATOM 0 HA3 GLY A 2 5.797 1.561 -0.111 1.00 34.13 H new ATOM 32 N CYS A 3 6.032 2.300 -3.279 1.00 2.42 N ATOM 33 CA CYS A 3 6.940 2.347 -4.419 1.00 32.53 C ATOM 34 C CYS A 3 6.917 3.723 -5.077 1.00 74.01 C ATOM 35 O CYS A 3 5.896 4.146 -5.621 1.00 3.12 O ATOM 36 CB CYS A 3 6.562 1.273 -5.442 1.00 3.34 C ATOM 37 SG CYS A 3 7.935 0.166 -5.899 1.00 11.14 S ATOM 0 H CYS A 3 5.175 2.840 -3.400 1.00 2.42 H new ATOM 0 HA CYS A 3 7.950 2.155 -4.056 1.00 32.53 H new ATOM 0 HB2 CYS A 3 5.745 0.674 -5.039 1.00 3.34 H new ATOM 0 HB3 CYS A 3 6.187 1.760 -6.342 1.00 3.34 H new ATOM 42 N VAL A 4 8.049 4.417 -5.024 1.00 51.43 N ATOM 43 CA VAL A 4 8.160 5.745 -5.616 1.00 52.13 C ATOM 44 C VAL A 4 9.196 5.764 -6.734 1.00 61.42 C ATOM 45 O VAL A 4 10.173 5.014 -6.703 1.00 12.32 O ATOM 46 CB VAL A 4 8.540 6.800 -4.561 1.00 5.33 C ATOM 47 CG1 VAL A 4 9.939 6.537 -4.023 1.00 12.50 C ATOM 48 CG2 VAL A 4 8.440 8.200 -5.147 1.00 42.33 C ATOM 0 H VAL A 4 8.902 4.082 -4.577 1.00 51.43 H new ATOM 0 HA VAL A 4 7.181 5.990 -6.028 1.00 52.13 H new ATOM 0 HB VAL A 4 7.837 6.728 -3.731 1.00 5.33 H new ATOM 0 HG11 VAL A 4 10.191 7.292 -3.279 1.00 12.50 H new ATOM 0 HG12 VAL A 4 9.972 5.549 -3.563 1.00 12.50 H new ATOM 0 HG13 VAL A 4 10.658 6.581 -4.841 1.00 12.50 H new ATOM 0 HG21 VAL A 4 8.712 8.933 -4.387 1.00 42.33 H new ATOM 0 HG22 VAL A 4 9.118 8.288 -5.996 1.00 42.33 H new ATOM 0 HG23 VAL A 4 7.418 8.384 -5.478 1.00 42.33 H new ATOM 58 N CYS A 5 8.977 6.625 -7.722 1.00 5.10 N ATOM 59 CA CYS A 5 9.892 6.743 -8.851 1.00 71.43 C ATOM 60 C CYS A 5 10.122 8.207 -9.215 1.00 22.33 C ATOM 61 O CYS A 5 9.220 9.036 -9.096 1.00 23.13 O ATOM 62 CB CYS A 5 9.341 5.986 -10.062 1.00 31.15 C ATOM 63 SG CYS A 5 8.926 4.244 -9.724 1.00 2.52 S ATOM 0 H CYS A 5 8.173 7.252 -7.764 1.00 5.10 H new ATOM 0 HA CYS A 5 10.847 6.305 -8.560 1.00 71.43 H new ATOM 0 HB2 CYS A 5 8.448 6.498 -10.422 1.00 31.15 H new ATOM 0 HB3 CYS A 5 10.076 6.024 -10.866 1.00 31.15 H new ATOM 68 N SER A 6 11.336 8.517 -9.659 1.00 22.45 N ATOM 69 CA SER A 6 11.687 9.881 -10.036 1.00 71.32 C ATOM 70 C SER A 6 11.462 10.106 -11.528 1.00 42.13 C ATOM 71 O SER A 6 12.370 10.520 -12.249 1.00 33.43 O ATOM 72 CB SER A 6 13.146 10.172 -9.679 1.00 15.43 C ATOM 73 OG SER A 6 13.274 10.533 -8.314 1.00 51.55 O ATOM 0 H SER A 6 12.093 7.842 -9.766 1.00 22.45 H new ATOM 0 HA SER A 6 11.042 10.563 -9.482 1.00 71.32 H new ATOM 0 HB2 SER A 6 13.757 9.293 -9.885 1.00 15.43 H new ATOM 0 HB3 SER A 6 13.524 10.977 -10.309 1.00 15.43 H new ATOM 0 HG SER A 6 12.727 9.933 -7.764 1.00 51.55 H new ATOM 79 N GLY A 7 10.244 9.830 -11.985 1.00 43.44 N ATOM 80 CA GLY A 7 9.921 10.009 -13.389 1.00 31.41 C ATOM 81 C GLY A 7 8.431 9.931 -13.655 1.00 14.23 C ATOM 82 O GLY A 7 7.722 10.932 -13.550 1.00 33.03 O ATOM 0 H GLY A 7 9.476 9.486 -11.409 1.00 43.44 H new ATOM 0 HA2 GLY A 7 10.297 10.975 -13.725 1.00 31.41 H new ATOM 0 HA3 GLY A 7 10.432 9.246 -13.976 1.00 31.41 H new ATOM 86 N SER A 8 7.954 8.740 -14.002 1.00 30.13 N ATOM 87 CA SER A 8 6.539 8.537 -14.289 1.00 71.11 C ATOM 88 C SER A 8 5.966 7.414 -13.429 1.00 55.53 C ATOM 89 O SER A 8 6.688 6.763 -12.675 1.00 21.44 O ATOM 90 CB SER A 8 6.339 8.212 -15.771 1.00 1.52 C ATOM 91 OG SER A 8 6.501 9.370 -16.573 1.00 30.34 O ATOM 0 H SER A 8 8.527 7.901 -14.091 1.00 30.13 H new ATOM 0 HA SER A 8 6.009 9.460 -14.052 1.00 71.11 H new ATOM 0 HB2 SER A 8 7.054 7.449 -16.079 1.00 1.52 H new ATOM 0 HB3 SER A 8 5.343 7.796 -15.924 1.00 1.52 H new ATOM 0 HG SER A 8 6.370 9.136 -17.516 1.00 30.34 H new ATOM 97 N THR A 9 4.660 7.194 -13.549 1.00 31.12 N ATOM 98 CA THR A 9 3.988 6.152 -12.783 1.00 15.11 C ATOM 99 C THR A 9 4.268 4.772 -13.367 1.00 51.43 C ATOM 100 O THR A 9 4.475 3.807 -12.633 1.00 12.14 O ATOM 101 CB THR A 9 2.465 6.380 -12.741 1.00 73.32 C ATOM 102 OG1 THR A 9 2.110 7.480 -13.586 1.00 64.04 O ATOM 103 CG2 THR A 9 1.997 6.655 -11.320 1.00 23.42 C ATOM 0 H THR A 9 4.047 7.724 -14.169 1.00 31.12 H new ATOM 0 HA THR A 9 4.384 6.201 -11.769 1.00 15.11 H new ATOM 0 HB THR A 9 1.975 5.474 -13.099 1.00 73.32 H new ATOM 0 HG1 THR A 9 1.140 7.617 -13.555 1.00 64.04 H new ATOM 0 HG21 THR A 9 0.918 6.813 -11.316 1.00 23.42 H new ATOM 0 HG22 THR A 9 2.241 5.803 -10.685 1.00 23.42 H new ATOM 0 HG23 THR A 9 2.495 7.546 -10.939 1.00 23.42 H new ATOM 111 N ALA A 10 4.274 4.687 -14.694 1.00 33.35 N ATOM 112 CA ALA A 10 4.532 3.425 -15.376 1.00 54.04 C ATOM 113 C ALA A 10 5.821 2.783 -14.875 1.00 50.24 C ATOM 114 O ALA A 10 5.897 1.566 -14.709 1.00 74.33 O ATOM 115 CB ALA A 10 4.598 3.643 -16.881 1.00 2.13 C ATOM 0 H ALA A 10 4.103 5.476 -15.317 1.00 33.35 H new ATOM 0 HA ALA A 10 3.709 2.745 -15.154 1.00 54.04 H new ATOM 0 HB1 ALA A 10 4.791 2.692 -17.378 1.00 2.13 H new ATOM 0 HB2 ALA A 10 3.649 4.050 -17.232 1.00 2.13 H new ATOM 0 HB3 ALA A 10 5.401 4.343 -17.112 1.00 2.13 H new ATOM 121 N VAL A 11 6.834 3.610 -14.637 1.00 23.12 N ATOM 122 CA VAL A 11 8.121 3.123 -14.154 1.00 60.33 C ATOM 123 C VAL A 11 8.101 2.922 -12.643 1.00 71.42 C ATOM 124 O VAL A 11 8.789 2.049 -12.114 1.00 13.22 O ATOM 125 CB VAL A 11 9.260 4.094 -14.517 1.00 25.42 C ATOM 126 CG1 VAL A 11 9.002 5.468 -13.918 1.00 22.32 C ATOM 127 CG2 VAL A 11 10.599 3.542 -14.049 1.00 52.02 C ATOM 0 H VAL A 11 6.788 4.620 -14.771 1.00 23.12 H new ATOM 0 HA VAL A 11 8.301 2.165 -14.642 1.00 60.33 H new ATOM 0 HB VAL A 11 9.294 4.198 -15.602 1.00 25.42 H new ATOM 0 HG11 VAL A 11 9.817 6.140 -14.185 1.00 22.32 H new ATOM 0 HG12 VAL A 11 8.063 5.864 -14.306 1.00 22.32 H new ATOM 0 HG13 VAL A 11 8.940 5.386 -12.833 1.00 22.32 H new ATOM 0 HG21 VAL A 11 11.393 4.240 -14.313 1.00 52.02 H new ATOM 0 HG22 VAL A 11 10.579 3.408 -12.967 1.00 52.02 H new ATOM 0 HG23 VAL A 11 10.785 2.582 -14.530 1.00 52.02 H new ATOM 137 N ALA A 12 7.307 3.735 -11.954 1.00 61.41 N ATOM 138 CA ALA A 12 7.195 3.644 -10.504 1.00 0.54 C ATOM 139 C ALA A 12 6.720 2.260 -10.075 1.00 14.53 C ATOM 140 O ALA A 12 7.297 1.645 -9.180 1.00 4.32 O ATOM 141 CB ALA A 12 6.250 4.715 -9.980 1.00 14.33 C ATOM 0 H ALA A 12 6.732 4.464 -12.377 1.00 61.41 H new ATOM 0 HA ALA A 12 8.184 3.807 -10.077 1.00 0.54 H new ATOM 0 HB1 ALA A 12 6.176 4.636 -8.895 1.00 14.33 H new ATOM 0 HB2 ALA A 12 6.633 5.700 -10.246 1.00 14.33 H new ATOM 0 HB3 ALA A 12 5.263 4.578 -10.422 1.00 14.33 H new ATOM 146 N ASN A 13 5.662 1.777 -10.719 1.00 3.10 N ATOM 147 CA ASN A 13 5.108 0.466 -10.403 1.00 24.44 C ATOM 148 C ASN A 13 5.912 -0.642 -11.078 1.00 0.40 C ATOM 149 O ASN A 13 5.953 -1.774 -10.598 1.00 23.25 O ATOM 150 CB ASN A 13 3.644 0.388 -10.840 1.00 44.14 C ATOM 151 CG ASN A 13 3.498 0.087 -12.319 1.00 64.15 C ATOM 152 OD1 ASN A 13 3.266 -1.057 -12.711 1.00 53.34 O ATOM 153 ND2 ASN A 13 3.635 1.115 -13.149 1.00 1.02 N ATOM 0 H ASN A 13 5.172 2.274 -11.463 1.00 3.10 H new ATOM 0 HA ASN A 13 5.165 0.326 -9.324 1.00 24.44 H new ATOM 0 HB2 ASN A 13 3.136 -0.385 -10.263 1.00 44.14 H new ATOM 0 HB3 ASN A 13 3.149 1.332 -10.614 1.00 44.14 H new ATOM 0 HD21 ASN A 13 3.548 0.973 -14.155 1.00 1.02 H new ATOM 0 HD22 ASN A 13 3.827 2.046 -12.780 1.00 1.02 H new ATOM 160 N SER A 14 6.550 -0.306 -12.195 1.00 12.54 N ATOM 161 CA SER A 14 7.350 -1.272 -12.938 1.00 50.52 C ATOM 162 C SER A 14 8.373 -1.945 -12.028 1.00 52.12 C ATOM 163 O SER A 14 8.635 -3.142 -12.149 1.00 23.02 O ATOM 164 CB SER A 14 8.063 -0.585 -14.105 1.00 14.20 C ATOM 165 OG SER A 14 9.043 -1.434 -14.675 1.00 23.43 O ATOM 0 H SER A 14 6.528 0.628 -12.605 1.00 12.54 H new ATOM 0 HA SER A 14 6.680 -2.037 -13.330 1.00 50.52 H new ATOM 0 HB2 SER A 14 7.334 -0.304 -14.865 1.00 14.20 H new ATOM 0 HB3 SER A 14 8.532 0.335 -13.757 1.00 14.20 H new ATOM 0 HG SER A 14 9.483 -0.972 -15.419 1.00 23.43 H new ATOM 171 N HIS A 15 8.948 -1.167 -11.117 1.00 14.43 N ATOM 172 CA HIS A 15 9.942 -1.687 -10.185 1.00 12.43 C ATOM 173 C HIS A 15 9.279 -2.175 -8.900 1.00 2.30 C ATOM 174 O HIS A 15 9.346 -3.357 -8.567 1.00 13.15 O ATOM 175 CB HIS A 15 10.979 -0.611 -9.861 1.00 24.44 C ATOM 176 CG HIS A 15 12.394 -1.076 -10.024 1.00 0.40 C ATOM 177 ND1 HIS A 15 13.050 -1.077 -11.237 1.00 5.54 N ATOM 178 CD2 HIS A 15 13.279 -1.554 -9.118 1.00 71.14 C ATOM 179 CE1 HIS A 15 14.277 -1.537 -11.070 1.00 64.22 C ATOM 180 NE2 HIS A 15 14.442 -1.834 -9.794 1.00 15.24 N ATOM 0 H HIS A 15 8.743 -0.174 -11.004 1.00 14.43 H new ATOM 0 HA HIS A 15 10.442 -2.532 -10.659 1.00 12.43 H new ATOM 0 HB2 HIS A 15 10.811 0.250 -10.508 1.00 24.44 H new ATOM 0 HB3 HIS A 15 10.832 -0.273 -8.835 1.00 24.44 H new ATOM 0 HD2 HIS A 15 13.104 -1.690 -8.061 1.00 71.14 H new ATOM 0 HE1 HIS A 15 15.020 -1.651 -11.846 1.00 64.22 H new ATOM 0 HE2 HIS A 15 15.294 -2.210 -9.378 1.00 15.24 H new ATOM 188 N ASN A 16 8.641 -1.255 -8.183 1.00 21.42 N ATOM 189 CA ASN A 16 7.968 -1.592 -6.934 1.00 34.31 C ATOM 190 C ASN A 16 8.906 -2.345 -5.996 1.00 31.52 C ATOM 191 O ASN A 16 10.109 -2.427 -6.239 1.00 64.13 O ATOM 192 CB ASN A 16 6.722 -2.436 -7.213 1.00 62.03 C ATOM 193 CG ASN A 16 5.574 -2.098 -6.282 1.00 51.12 C ATOM 194 OD1 ASN A 16 5.341 -2.788 -5.290 1.00 21.14 O ATOM 195 ND2 ASN A 16 4.850 -1.031 -6.599 1.00 74.15 N ATOM 0 H ASN A 16 8.576 -0.271 -8.445 1.00 21.42 H new ATOM 0 HA ASN A 16 7.668 -0.662 -6.450 1.00 34.31 H new ATOM 0 HB2 ASN A 16 6.406 -2.283 -8.245 1.00 62.03 H new ATOM 0 HB3 ASN A 16 6.971 -3.492 -7.109 1.00 62.03 H new ATOM 0 HD21 ASN A 16 4.064 -0.754 -6.010 1.00 74.15 H new ATOM 0 HD22 ASN A 16 5.079 -0.488 -7.431 1.00 74.15 H new ATOM 201 N ALA A 17 8.346 -2.895 -4.923 1.00 52.21 N ATOM 202 CA ALA A 17 9.131 -3.644 -3.950 1.00 3.40 C ATOM 203 C ALA A 17 8.229 -4.425 -3.001 1.00 2.34 C ATOM 204 O ALA A 17 8.265 -5.654 -2.965 1.00 4.11 O ATOM 205 CB ALA A 17 10.037 -2.704 -3.167 1.00 53.04 C ATOM 0 H ALA A 17 7.351 -2.836 -4.706 1.00 52.21 H new ATOM 0 HA ALA A 17 9.749 -4.359 -4.492 1.00 3.40 H new ATOM 0 HB1 ALA A 17 10.618 -3.277 -2.444 1.00 53.04 H new ATOM 0 HB2 ALA A 17 10.713 -2.195 -3.854 1.00 53.04 H new ATOM 0 HB3 ALA A 17 9.430 -1.967 -2.642 1.00 53.04 H new ATOM 211 N GLY A 18 7.420 -3.702 -2.231 1.00 62.34 N ATOM 212 CA GLY A 18 6.521 -4.345 -1.291 1.00 73.13 C ATOM 213 C GLY A 18 5.805 -3.349 -0.400 1.00 60.52 C ATOM 214 O GLY A 18 6.123 -2.160 -0.381 1.00 62.31 O ATOM 0 H GLY A 18 7.372 -2.683 -2.242 1.00 62.34 H new ATOM 0 HA2 GLY A 18 5.785 -4.931 -1.840 1.00 73.13 H new ATOM 0 HA3 GLY A 18 7.086 -5.042 -0.672 1.00 73.13 H new ATOM 218 N PRO A 19 4.812 -3.836 0.359 1.00 52.12 N ATOM 219 CA PRO A 19 4.028 -2.996 1.269 1.00 34.54 C ATOM 220 C PRO A 19 4.843 -2.522 2.468 1.00 72.24 C ATOM 221 O PRO A 19 4.627 -1.425 2.982 1.00 62.31 O ATOM 222 CB PRO A 19 2.899 -3.925 1.724 1.00 31.04 C ATOM 223 CG PRO A 19 3.454 -5.299 1.572 1.00 60.03 C ATOM 224 CD PRO A 19 4.378 -5.243 0.387 1.00 44.11 C ATOM 0 HA PRO A 19 3.680 -2.084 0.784 1.00 34.54 H new ATOM 0 HB2 PRO A 19 2.614 -3.725 2.757 1.00 31.04 H new ATOM 0 HB3 PRO A 19 2.005 -3.790 1.115 1.00 31.04 H new ATOM 0 HG2 PRO A 19 3.990 -5.605 2.471 1.00 60.03 H new ATOM 0 HG3 PRO A 19 2.658 -6.026 1.412 1.00 60.03 H new ATOM 0 HD2 PRO A 19 5.223 -5.922 0.504 1.00 44.11 H new ATOM 0 HD3 PRO A 19 3.868 -5.525 -0.534 1.00 44.11 H new ATOM 232 N ALA A 20 5.780 -3.356 2.907 1.00 1.30 N ATOM 233 CA ALA A 20 6.629 -3.020 4.043 1.00 2.02 C ATOM 234 C ALA A 20 8.068 -2.776 3.600 1.00 31.23 C ATOM 235 O ALA A 20 9.003 -2.915 4.390 1.00 54.24 O ATOM 236 CB ALA A 20 6.576 -4.126 5.087 1.00 64.14 C ATOM 0 H ALA A 20 5.970 -4.269 2.493 1.00 1.30 H new ATOM 0 HA ALA A 20 6.252 -2.098 4.487 1.00 2.02 H new ATOM 0 HB1 ALA A 20 7.215 -3.862 5.930 1.00 64.14 H new ATOM 0 HB2 ALA A 20 5.550 -4.250 5.434 1.00 64.14 H new ATOM 0 HB3 ALA A 20 6.925 -5.060 4.646 1.00 64.14 H new ATOM 242 N TYR A 21 8.238 -2.413 2.334 1.00 65.41 N ATOM 243 CA TYR A 21 9.564 -2.154 1.785 1.00 2.53 C ATOM 244 C TYR A 21 9.663 -0.727 1.253 1.00 63.44 C ATOM 245 O TYR A 21 8.772 -0.251 0.549 1.00 60.32 O ATOM 246 CB TYR A 21 9.881 -3.150 0.669 1.00 45.00 C ATOM 247 CG TYR A 21 10.256 -4.525 1.173 1.00 22.24 C ATOM 248 CD1 TYR A 21 11.503 -5.072 0.896 1.00 23.14 C ATOM 249 CD2 TYR A 21 9.363 -5.278 1.926 1.00 64.11 C ATOM 250 CE1 TYR A 21 11.850 -6.328 1.354 1.00 30.55 C ATOM 251 CE2 TYR A 21 9.702 -6.535 2.389 1.00 1.43 C ATOM 252 CZ TYR A 21 10.946 -7.056 2.101 1.00 42.51 C ATOM 253 OH TYR A 21 11.287 -8.307 2.560 1.00 72.45 O ATOM 0 H TYR A 21 7.475 -2.291 1.668 1.00 65.41 H new ATOM 0 HA TYR A 21 10.292 -2.275 2.587 1.00 2.53 H new ATOM 0 HB2 TYR A 21 9.014 -3.236 0.014 1.00 45.00 H new ATOM 0 HB3 TYR A 21 10.699 -2.758 0.065 1.00 45.00 H new ATOM 0 HD1 TYR A 21 12.213 -4.505 0.312 1.00 23.14 H new ATOM 0 HD2 TYR A 21 8.388 -4.874 2.153 1.00 64.11 H new ATOM 0 HE1 TYR A 21 12.823 -6.738 1.129 1.00 30.55 H new ATOM 0 HE2 TYR A 21 8.996 -7.107 2.973 1.00 1.43 H new ATOM 0 HH TYR A 21 10.539 -8.684 3.070 1.00 72.45 H new ATOM 263 N CYS A 22 10.755 -0.050 1.593 1.00 33.21 N ATOM 264 CA CYS A 22 10.973 1.322 1.151 1.00 64.55 C ATOM 265 C CYS A 22 12.028 1.376 0.049 1.00 3.23 C ATOM 266 O CYS A 22 13.193 1.046 0.273 1.00 31.50 O ATOM 267 CB CYS A 22 11.404 2.197 2.329 1.00 45.12 C ATOM 268 SG CYS A 22 10.153 2.342 3.645 1.00 60.23 S ATOM 0 H CYS A 22 11.503 -0.430 2.173 1.00 33.21 H new ATOM 0 HA CYS A 22 10.034 1.703 0.750 1.00 64.55 H new ATOM 0 HB2 CYS A 22 12.319 1.787 2.756 1.00 45.12 H new ATOM 0 HB3 CYS A 22 11.643 3.194 1.959 1.00 45.12 H new ATOM 273 N VAL A 23 11.612 1.796 -1.141 1.00 51.22 N ATOM 274 CA VAL A 23 12.520 1.896 -2.277 1.00 61.14 C ATOM 275 C VAL A 23 12.375 3.241 -2.981 1.00 31.33 C ATOM 276 O VAL A 23 11.307 3.573 -3.494 1.00 21.25 O ATOM 277 CB VAL A 23 12.271 0.767 -3.295 1.00 45.14 C ATOM 278 CG1 VAL A 23 13.247 0.872 -4.458 1.00 21.43 C ATOM 279 CG2 VAL A 23 12.378 -0.592 -2.620 1.00 13.20 C ATOM 0 H VAL A 23 10.651 2.073 -1.344 1.00 51.22 H new ATOM 0 HA VAL A 23 13.532 1.803 -1.882 1.00 61.14 H new ATOM 0 HB VAL A 23 11.260 0.873 -3.689 1.00 45.14 H new ATOM 0 HG11 VAL A 23 13.056 0.066 -5.167 1.00 21.43 H new ATOM 0 HG12 VAL A 23 13.117 1.833 -4.957 1.00 21.43 H new ATOM 0 HG13 VAL A 23 14.268 0.792 -4.085 1.00 21.43 H new ATOM 0 HG21 VAL A 23 12.199 -1.378 -3.354 1.00 13.20 H new ATOM 0 HG22 VAL A 23 13.376 -0.711 -2.197 1.00 13.20 H new ATOM 0 HG23 VAL A 23 11.636 -0.663 -1.825 1.00 13.20 H new ATOM 289 N GLY A 24 13.458 4.012 -3.001 1.00 70.22 N ATOM 290 CA GLY A 24 13.431 5.312 -3.645 1.00 14.33 C ATOM 291 C GLY A 24 14.293 5.361 -4.890 1.00 40.13 C ATOM 292 O GLY A 24 15.519 5.287 -4.808 1.00 63.31 O ATOM 0 H GLY A 24 14.353 3.759 -2.583 1.00 70.22 H new ATOM 0 HA2 GLY A 24 12.403 5.562 -3.909 1.00 14.33 H new ATOM 0 HA3 GLY A 24 13.773 6.070 -2.940 1.00 14.33 H new ATOM 296 N TYR A 25 13.652 5.485 -6.047 1.00 70.11 N ATOM 297 CA TYR A 25 14.368 5.539 -7.316 1.00 4.22 C ATOM 298 C TYR A 25 14.957 6.927 -7.550 1.00 54.24 C ATOM 299 O TYR A 25 14.226 7.904 -7.719 1.00 60.14 O ATOM 300 CB TYR A 25 13.435 5.167 -8.469 1.00 12.20 C ATOM 301 CG TYR A 25 14.146 4.535 -9.644 1.00 50.21 C ATOM 302 CD1 TYR A 25 14.047 5.083 -10.917 1.00 72.34 C ATOM 303 CD2 TYR A 25 14.916 3.390 -9.482 1.00 1.34 C ATOM 304 CE1 TYR A 25 14.694 4.508 -11.994 1.00 41.43 C ATOM 305 CE2 TYR A 25 15.568 2.810 -10.552 1.00 41.14 C ATOM 306 CZ TYR A 25 15.454 3.373 -11.807 1.00 31.44 C ATOM 307 OH TYR A 25 16.101 2.797 -12.876 1.00 73.20 O ATOM 0 H TYR A 25 12.638 5.550 -6.132 1.00 70.11 H new ATOM 0 HA TYR A 25 15.186 4.819 -7.274 1.00 4.22 H new ATOM 0 HB2 TYR A 25 12.675 4.478 -8.102 1.00 12.20 H new ATOM 0 HB3 TYR A 25 12.916 6.063 -8.809 1.00 12.20 H new ATOM 0 HD1 TYR A 25 13.454 5.973 -11.067 1.00 72.34 H new ATOM 0 HD2 TYR A 25 15.006 2.946 -8.502 1.00 1.34 H new ATOM 0 HE1 TYR A 25 14.605 4.945 -12.977 1.00 41.43 H new ATOM 0 HE2 TYR A 25 16.164 1.921 -10.408 1.00 41.14 H new ATOM 0 HH TYR A 25 16.593 2.006 -12.573 1.00 73.20 H new ATOM 317 N CYS A 26 16.283 7.006 -7.560 1.00 0.41 N ATOM 318 CA CYS A 26 16.972 8.273 -7.774 1.00 4.13 C ATOM 319 C CYS A 26 17.926 8.180 -8.961 1.00 63.41 C ATOM 320 O CYS A 26 18.891 7.417 -8.937 1.00 61.42 O ATOM 321 CB CYS A 26 17.744 8.676 -6.516 1.00 2.32 C ATOM 322 SG CYS A 26 16.686 9.029 -5.075 1.00 43.44 S ATOM 0 H CYS A 26 16.902 6.207 -7.422 1.00 0.41 H new ATOM 0 HA CYS A 26 16.222 9.033 -7.992 1.00 4.13 H new ATOM 0 HB2 CYS A 26 18.438 7.876 -6.257 1.00 2.32 H new ATOM 0 HB3 CYS A 26 18.344 9.559 -6.738 1.00 2.32 H new ATOM 327 N GLY A 27 17.649 8.962 -9.999 1.00 52.45 N ATOM 328 CA GLY A 27 18.491 8.953 -11.181 1.00 52.24 C ATOM 329 C GLY A 27 19.799 9.688 -10.967 1.00 1.01 C ATOM 330 O GLY A 27 20.559 9.362 -10.056 1.00 44.43 O ATOM 0 H GLY A 27 16.856 9.602 -10.043 1.00 52.45 H new ATOM 0 HA2 GLY A 27 18.700 7.922 -11.467 1.00 52.24 H new ATOM 0 HA3 GLY A 27 17.952 9.411 -12.011 1.00 52.24 H new ATOM 334 N ASN A 28 20.063 10.682 -11.809 1.00 71.43 N ATOM 335 CA ASN A 28 21.290 11.463 -11.709 1.00 0.31 C ATOM 336 C ASN A 28 20.978 12.940 -11.489 1.00 14.42 C ATOM 337 O ASN A 28 21.427 13.800 -12.246 1.00 73.40 O ATOM 338 CB ASN A 28 22.134 11.292 -12.974 1.00 34.12 C ATOM 339 CG ASN A 28 21.292 11.296 -14.235 1.00 74.41 C ATOM 340 OD1 ASN A 28 20.880 12.351 -14.717 1.00 13.13 O ATOM 341 ND2 ASN A 28 21.032 10.111 -14.776 1.00 53.12 N ATOM 0 H ASN A 28 19.443 10.965 -12.568 1.00 71.43 H new ATOM 0 HA ASN A 28 21.855 11.097 -10.852 1.00 0.31 H new ATOM 0 HB2 ASN A 28 22.869 12.095 -13.029 1.00 34.12 H new ATOM 0 HB3 ASN A 28 22.689 10.356 -12.914 1.00 34.12 H new ATOM 0 HD21 ASN A 28 20.470 10.050 -15.625 1.00 53.12 H new ATOM 0 HD22 ASN A 28 21.394 9.262 -14.342 1.00 53.12 H new ATOM 348 N ASN A 29 20.205 13.227 -10.446 1.00 41.20 N ATOM 349 CA ASN A 29 19.832 14.600 -10.126 1.00 3.33 C ATOM 350 C ASN A 29 20.589 15.097 -8.898 1.00 21.04 C ATOM 351 O ASN A 29 20.887 16.285 -8.777 1.00 35.40 O ATOM 352 CB ASN A 29 18.325 14.698 -9.884 1.00 13.32 C ATOM 353 CG ASN A 29 17.516 14.222 -11.075 1.00 11.21 C ATOM 354 OD1 ASN A 29 17.148 15.012 -11.945 1.00 33.41 O ATOM 355 ND2 ASN A 29 17.235 12.925 -11.119 1.00 23.01 N ATOM 0 H ASN A 29 19.825 12.527 -9.809 1.00 41.20 H new ATOM 0 HA ASN A 29 20.098 15.230 -10.975 1.00 3.33 H new ATOM 0 HB2 ASN A 29 18.061 14.105 -9.009 1.00 13.32 H new ATOM 0 HB3 ASN A 29 18.062 15.732 -9.660 1.00 13.32 H new ATOM 0 HD21 ASN A 29 16.694 12.547 -11.896 1.00 23.01 H new ATOM 0 HD22 ASN A 29 17.561 12.307 -10.376 1.00 23.01 H new ATOM 362 N GLY A 30 20.898 14.178 -7.988 1.00 22.13 N ATOM 363 CA GLY A 30 21.618 14.541 -6.781 1.00 50.31 C ATOM 364 C GLY A 30 21.319 13.608 -5.624 1.00 41.35 C ATOM 365 O GLY A 30 20.489 12.707 -5.743 1.00 20.11 O ATOM 0 H GLY A 30 20.663 13.189 -8.065 1.00 22.13 H new ATOM 0 HA2 GLY A 30 22.689 14.531 -6.984 1.00 50.31 H new ATOM 0 HA3 GLY A 30 21.356 15.561 -6.498 1.00 50.31 H new ATOM 369 N VAL A 31 21.998 13.823 -4.502 1.00 63.01 N ATOM 370 CA VAL A 31 21.802 12.994 -3.319 1.00 73.21 C ATOM 371 C VAL A 31 20.493 13.339 -2.617 1.00 61.14 C ATOM 372 O VAL A 31 19.815 12.464 -2.079 1.00 22.33 O ATOM 373 CB VAL A 31 22.964 13.154 -2.322 1.00 3.54 C ATOM 374 CG1 VAL A 31 22.793 12.206 -1.145 1.00 2.23 C ATOM 375 CG2 VAL A 31 24.298 12.921 -3.016 1.00 35.32 C ATOM 0 H VAL A 31 22.689 14.565 -4.387 1.00 63.01 H new ATOM 0 HA VAL A 31 21.766 11.959 -3.660 1.00 73.21 H new ATOM 0 HB VAL A 31 22.953 14.175 -1.940 1.00 3.54 H new ATOM 0 HG11 VAL A 31 23.624 12.334 -0.451 1.00 2.23 H new ATOM 0 HG12 VAL A 31 21.856 12.426 -0.633 1.00 2.23 H new ATOM 0 HG13 VAL A 31 22.776 11.178 -1.506 1.00 2.23 H new ATOM 0 HG21 VAL A 31 25.108 13.038 -2.296 1.00 35.32 H new ATOM 0 HG22 VAL A 31 24.322 11.912 -3.429 1.00 35.32 H new ATOM 0 HG23 VAL A 31 24.421 13.645 -3.821 1.00 35.32 H new ATOM 385 N VAL A 32 20.143 14.621 -2.628 1.00 14.13 N ATOM 386 CA VAL A 32 18.914 15.083 -1.994 1.00 34.14 C ATOM 387 C VAL A 32 17.704 14.314 -2.514 1.00 24.34 C ATOM 388 O VAL A 32 16.935 13.745 -1.738 1.00 40.11 O ATOM 389 CB VAL A 32 18.691 16.588 -2.230 1.00 42.55 C ATOM 390 CG1 VAL A 32 17.460 17.071 -1.479 1.00 52.23 C ATOM 391 CG2 VAL A 32 19.923 17.380 -1.817 1.00 14.03 C ATOM 0 H VAL A 32 20.693 15.358 -3.069 1.00 14.13 H new ATOM 0 HA VAL A 32 19.024 14.903 -0.925 1.00 34.14 H new ATOM 0 HB VAL A 32 18.523 16.750 -3.295 1.00 42.55 H new ATOM 0 HG11 VAL A 32 17.319 18.137 -1.658 1.00 52.23 H new ATOM 0 HG12 VAL A 32 16.583 16.525 -1.828 1.00 52.23 H new ATOM 0 HG13 VAL A 32 17.594 16.897 -0.411 1.00 52.23 H new ATOM 0 HG21 VAL A 32 19.748 18.442 -1.991 1.00 14.03 H new ATOM 0 HG22 VAL A 32 20.125 17.214 -0.759 1.00 14.03 H new ATOM 0 HG23 VAL A 32 20.780 17.053 -2.405 1.00 14.03 H new ATOM 401 N THR A 33 17.542 14.299 -3.833 1.00 53.21 N ATOM 402 CA THR A 33 16.426 13.600 -4.458 1.00 13.41 C ATOM 403 C THR A 33 16.377 12.141 -4.022 1.00 24.45 C ATOM 404 O THR A 33 15.317 11.622 -3.671 1.00 40.52 O ATOM 405 CB THR A 33 16.513 13.663 -5.994 1.00 65.55 C ATOM 406 OG1 THR A 33 17.313 14.781 -6.395 1.00 11.13 O ATOM 407 CG2 THR A 33 15.128 13.776 -6.611 1.00 53.55 C ATOM 0 H THR A 33 18.170 14.763 -4.489 1.00 53.21 H new ATOM 0 HA THR A 33 15.516 14.104 -4.132 1.00 13.41 H new ATOM 0 HB THR A 33 16.976 12.741 -6.347 1.00 65.55 H new ATOM 0 HG1 THR A 33 17.005 15.108 -7.266 1.00 11.13 H new ATOM 0 HG21 THR A 33 15.216 13.819 -7.697 1.00 53.55 H new ATOM 0 HG22 THR A 33 14.532 12.908 -6.329 1.00 53.55 H new ATOM 0 HG23 THR A 33 14.642 14.682 -6.250 1.00 53.55 H new ATOM 415 N ARG A 34 17.532 11.483 -4.045 1.00 32.55 N ATOM 416 CA ARG A 34 17.620 10.081 -3.651 1.00 44.45 C ATOM 417 C ARG A 34 16.990 9.861 -2.280 1.00 34.43 C ATOM 418 O ARG A 34 16.465 8.785 -1.993 1.00 1.53 O ATOM 419 CB ARG A 34 19.081 9.626 -3.632 1.00 52.42 C ATOM 420 CG ARG A 34 19.281 8.248 -3.023 1.00 44.33 C ATOM 421 CD ARG A 34 19.745 8.340 -1.578 1.00 12.02 C ATOM 422 NE ARG A 34 20.763 7.341 -1.265 1.00 42.11 N ATOM 423 CZ ARG A 34 22.040 7.461 -1.610 1.00 64.32 C ATOM 424 NH1 ARG A 34 22.907 6.509 -1.289 1.00 65.14 N ATOM 425 NH2 ARG A 34 22.453 8.531 -2.275 1.00 63.34 N ATOM 0 H ARG A 34 18.419 11.897 -4.332 1.00 32.55 H new ATOM 0 HA ARG A 34 17.071 9.488 -4.383 1.00 44.45 H new ATOM 0 HB2 ARG A 34 19.465 9.622 -4.652 1.00 52.42 H new ATOM 0 HB3 ARG A 34 19.671 10.351 -3.072 1.00 52.42 H new ATOM 0 HG2 ARG A 34 18.347 7.688 -3.071 1.00 44.33 H new ATOM 0 HG3 ARG A 34 20.015 7.694 -3.608 1.00 44.33 H new ATOM 0 HD2 ARG A 34 20.145 9.336 -1.388 1.00 12.02 H new ATOM 0 HD3 ARG A 34 18.891 8.207 -0.914 1.00 12.02 H new ATOM 0 HE ARG A 34 20.478 6.506 -0.754 1.00 42.11 H new ATOM 0 HH11 ARG A 34 22.593 5.685 -0.777 1.00 65.14 H new ATOM 0 HH12 ARG A 34 23.888 6.602 -1.554 1.00 65.14 H new ATOM 0 HH21 ARG A 34 21.789 9.265 -2.523 1.00 63.34 H new ATOM 0 HH22 ARG A 34 23.434 8.620 -2.539 1.00 63.34 H new ATOM 438 N ASN A 35 17.045 10.886 -1.436 1.00 44.44 N ATOM 439 CA ASN A 35 16.481 10.804 -0.094 1.00 54.13 C ATOM 440 C ASN A 35 14.978 11.066 -0.120 1.00 12.05 C ATOM 441 O ASN A 35 14.202 10.352 0.516 1.00 44.32 O ATOM 442 CB ASN A 35 17.169 11.807 0.834 1.00 50.14 C ATOM 443 CG ASN A 35 18.614 11.440 1.112 1.00 51.23 C ATOM 444 OD1 ASN A 35 18.901 10.380 1.668 1.00 13.22 O ATOM 445 ND2 ASN A 35 19.532 12.318 0.724 1.00 21.05 N ATOM 0 H ASN A 35 17.475 11.784 -1.658 1.00 44.44 H new ATOM 0 HA ASN A 35 16.650 9.796 0.284 1.00 54.13 H new ATOM 0 HB2 ASN A 35 17.129 12.800 0.385 1.00 50.14 H new ATOM 0 HB3 ASN A 35 16.623 11.860 1.776 1.00 50.14 H new ATOM 0 HD21 ASN A 35 20.521 12.126 0.884 1.00 21.05 H new ATOM 0 HD22 ASN A 35 19.248 13.184 0.266 1.00 21.05 H new ATOM 452 N ALA A 36 14.574 12.094 -0.859 1.00 3.24 N ATOM 453 CA ALA A 36 13.165 12.449 -0.969 1.00 72.12 C ATOM 454 C ALA A 36 12.335 11.260 -1.442 1.00 40.22 C ATOM 455 O ALA A 36 11.220 11.043 -0.971 1.00 13.23 O ATOM 456 CB ALA A 36 12.990 13.627 -1.916 1.00 11.33 C ATOM 0 H ALA A 36 15.203 12.696 -1.391 1.00 3.24 H new ATOM 0 HA ALA A 36 12.810 12.736 0.021 1.00 72.12 H new ATOM 0 HB1 ALA A 36 11.933 13.881 -1.989 1.00 11.33 H new ATOM 0 HB2 ALA A 36 13.544 14.485 -1.536 1.00 11.33 H new ATOM 0 HB3 ALA A 36 13.368 13.360 -2.903 1.00 11.33 H new ATOM 462 N ASN A 37 12.887 10.494 -2.377 1.00 71.23 N ATOM 463 CA ASN A 37 12.196 9.327 -2.915 1.00 44.31 C ATOM 464 C ASN A 37 11.999 8.267 -1.836 1.00 71.33 C ATOM 465 O ASN A 37 10.870 7.901 -1.511 1.00 20.42 O ATOM 466 CB ASN A 37 12.984 8.738 -4.087 1.00 53.02 C ATOM 467 CG ASN A 37 12.853 9.570 -5.348 1.00 53.22 C ATOM 468 OD1 ASN A 37 12.080 9.073 -6.307 1.00 43.03 O flip ATOM 469 ND2 ASN A 37 13.439 10.647 -5.458 1.00 40.52 N flip ATOM 0 H ASN A 37 13.810 10.660 -2.778 1.00 71.23 H new ATOM 0 HA ASN A 37 11.216 9.646 -3.269 1.00 44.31 H new ATOM 0 HB2 ASN A 37 14.036 8.663 -3.812 1.00 53.02 H new ATOM 0 HB3 ASN A 37 12.633 7.725 -4.285 1.00 53.02 H new ATOM 0 HD21 ASN A 37 14.023 10.990 -4.695 1.00 40.52 H new ATOM 0 HD22 ASN A 37 13.341 11.196 -6.312 1.00 40.52 H new ATOM 476 N ALA A 38 13.105 7.778 -1.285 1.00 61.02 N ATOM 477 CA ALA A 38 13.054 6.762 -0.241 1.00 71.24 C ATOM 478 C ALA A 38 12.204 7.227 0.936 1.00 33.31 C ATOM 479 O ALA A 38 11.641 6.413 1.667 1.00 60.31 O ATOM 480 CB ALA A 38 14.460 6.413 0.225 1.00 15.32 C ATOM 0 H ALA A 38 14.048 8.069 -1.544 1.00 61.02 H new ATOM 0 HA ALA A 38 12.590 5.869 -0.660 1.00 71.24 H new ATOM 0 HB1 ALA A 38 14.407 5.653 1.005 1.00 15.32 H new ATOM 0 HB2 ALA A 38 15.038 6.030 -0.616 1.00 15.32 H new ATOM 0 HB3 ALA A 38 14.944 7.306 0.621 1.00 15.32 H new ATOM 486 N ASN A 39 12.116 8.541 1.114 1.00 35.20 N ATOM 487 CA ASN A 39 11.335 9.114 2.204 1.00 35.23 C ATOM 488 C ASN A 39 9.841 8.912 1.968 1.00 31.53 C ATOM 489 O ASN A 39 9.063 8.788 2.914 1.00 31.24 O ATOM 490 CB ASN A 39 11.642 10.606 2.350 1.00 33.54 C ATOM 491 CG ASN A 39 10.709 11.295 3.328 1.00 64.22 C ATOM 492 OD1 ASN A 39 10.733 11.017 4.527 1.00 45.11 O ATOM 493 ND2 ASN A 39 9.881 12.199 2.818 1.00 43.11 N ATOM 0 H ASN A 39 12.576 9.229 0.518 1.00 35.20 H new ATOM 0 HA ASN A 39 11.612 8.601 3.125 1.00 35.23 H new ATOM 0 HB2 ASN A 39 12.672 10.731 2.685 1.00 33.54 H new ATOM 0 HB3 ASN A 39 11.563 11.088 1.375 1.00 33.54 H new ATOM 0 HD21 ASN A 39 9.230 12.695 3.427 1.00 43.11 H new ATOM 0 HD22 ASN A 39 9.896 12.397 1.818 1.00 43.11 H new ATOM 500 N VAL A 40 9.447 8.878 0.699 1.00 11.31 N ATOM 501 CA VAL A 40 8.047 8.689 0.338 1.00 41.22 C ATOM 502 C VAL A 40 7.640 7.226 0.465 1.00 73.44 C ATOM 503 O VAL A 40 6.500 6.916 0.809 1.00 32.24 O ATOM 504 CB VAL A 40 7.769 9.165 -1.100 1.00 45.35 C ATOM 505 CG1 VAL A 40 6.296 9.006 -1.441 1.00 34.42 C ATOM 506 CG2 VAL A 40 8.213 10.610 -1.278 1.00 73.41 C ATOM 0 H VAL A 40 10.078 8.979 -0.096 1.00 11.31 H new ATOM 0 HA VAL A 40 7.457 9.289 1.031 1.00 41.22 H new ATOM 0 HB VAL A 40 8.345 8.544 -1.787 1.00 45.35 H new ATOM 0 HG11 VAL A 40 6.120 9.348 -2.461 1.00 34.42 H new ATOM 0 HG12 VAL A 40 6.014 7.957 -1.356 1.00 34.42 H new ATOM 0 HG13 VAL A 40 5.697 9.600 -0.751 1.00 34.42 H new ATOM 0 HG21 VAL A 40 8.009 10.930 -2.300 1.00 73.41 H new ATOM 0 HG22 VAL A 40 7.666 11.247 -0.582 1.00 73.41 H new ATOM 0 HG23 VAL A 40 9.282 10.689 -1.079 1.00 73.41 H new ATOM 516 N ALA A 41 8.580 6.329 0.184 1.00 54.02 N ATOM 517 CA ALA A 41 8.319 4.897 0.269 1.00 44.31 C ATOM 518 C ALA A 41 8.450 4.400 1.705 1.00 52.05 C ATOM 519 O ALA A 41 7.550 3.744 2.230 1.00 60.14 O ATOM 520 CB ALA A 41 9.267 4.134 -0.644 1.00 72.44 C ATOM 0 H ALA A 41 9.529 6.569 -0.104 1.00 54.02 H new ATOM 0 HA ALA A 41 7.295 4.718 -0.058 1.00 44.31 H new ATOM 0 HB1 ALA A 41 9.062 3.066 -0.571 1.00 72.44 H new ATOM 0 HB2 ALA A 41 9.123 4.462 -1.674 1.00 72.44 H new ATOM 0 HB3 ALA A 41 10.297 4.327 -0.342 1.00 72.44 H new ATOM 526 N LYS A 42 9.576 4.716 2.335 1.00 30.30 N ATOM 527 CA LYS A 42 9.825 4.302 3.711 1.00 60.22 C ATOM 528 C LYS A 42 8.672 4.715 4.620 1.00 24.14 C ATOM 529 O LYS A 42 8.390 4.056 5.622 1.00 64.23 O ATOM 530 CB LYS A 42 11.134 4.911 4.219 1.00 34.14 C ATOM 531 CG LYS A 42 11.041 6.400 4.505 1.00 71.14 C ATOM 532 CD LYS A 42 10.718 6.669 5.965 1.00 71.12 C ATOM 533 CE LYS A 42 11.899 7.294 6.691 1.00 24.30 C ATOM 534 NZ LYS A 42 11.583 7.585 8.117 1.00 60.12 N ATOM 0 H LYS A 42 10.331 5.258 1.915 1.00 30.30 H new ATOM 0 HA LYS A 42 9.906 3.215 3.729 1.00 60.22 H new ATOM 0 HB2 LYS A 42 11.437 4.393 5.129 1.00 34.14 H new ATOM 0 HB3 LYS A 42 11.916 4.740 3.479 1.00 34.14 H new ATOM 0 HG2 LYS A 42 11.984 6.881 4.246 1.00 71.14 H new ATOM 0 HG3 LYS A 42 10.272 6.845 3.873 1.00 71.14 H new ATOM 0 HD2 LYS A 42 9.856 7.333 6.032 1.00 71.12 H new ATOM 0 HD3 LYS A 42 10.441 5.736 6.455 1.00 71.12 H new ATOM 0 HE2 LYS A 42 12.755 6.621 6.639 1.00 24.30 H new ATOM 0 HE3 LYS A 42 12.188 8.217 6.187 1.00 24.30 H new ATOM 0 HZ1 LYS A 42 12.413 8.010 8.577 1.00 60.12 H new ATOM 0 HZ2 LYS A 42 10.783 8.247 8.167 1.00 60.12 H new ATOM 0 HZ3 LYS A 42 11.332 6.701 8.604 1.00 60.12 H new ATOM 547 N THR A 43 8.007 5.810 4.265 1.00 21.21 N ATOM 548 CA THR A 43 6.885 6.310 5.049 1.00 51.31 C ATOM 549 C THR A 43 5.581 5.640 4.632 1.00 32.13 C ATOM 550 O THR A 43 4.728 5.346 5.469 1.00 11.33 O ATOM 551 CB THR A 43 6.734 7.836 4.903 1.00 50.31 C ATOM 552 OG1 THR A 43 7.923 8.492 5.358 1.00 32.01 O ATOM 553 CG2 THR A 43 5.536 8.340 5.694 1.00 23.32 C ATOM 0 H THR A 43 8.226 6.367 3.439 1.00 21.21 H new ATOM 0 HA THR A 43 7.096 6.071 6.091 1.00 51.31 H new ATOM 0 HB THR A 43 6.575 8.064 3.849 1.00 50.31 H new ATOM 0 HG1 THR A 43 8.430 8.821 4.587 1.00 32.01 H new ATOM 0 HG21 THR A 43 5.450 9.420 5.575 1.00 23.32 H new ATOM 0 HG22 THR A 43 4.629 7.861 5.325 1.00 23.32 H new ATOM 0 HG23 THR A 43 5.670 8.100 6.749 1.00 23.32 H new ATOM 561 N ALA A 44 5.433 5.400 3.334 1.00 71.34 N ATOM 562 CA ALA A 44 4.233 4.761 2.807 1.00 64.04 C ATOM 563 C ALA A 44 3.929 3.465 3.551 1.00 44.13 C ATOM 564 O ALA A 44 4.833 2.682 3.847 1.00 75.43 O ATOM 565 CB ALA A 44 4.389 4.492 1.317 1.00 4.51 C ATOM 0 H ALA A 44 6.129 5.638 2.627 1.00 71.34 H new ATOM 0 HA ALA A 44 3.394 5.441 2.957 1.00 64.04 H new ATOM 0 HB1 ALA A 44 3.486 4.015 0.937 1.00 4.51 H new ATOM 0 HB2 ALA A 44 4.550 5.434 0.792 1.00 4.51 H new ATOM 0 HB3 ALA A 44 5.243 3.835 1.153 1.00 4.51 H new TER 571 ALA A 44