USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=11 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 Single : A 1 TRP N :NH3+ -172:sc= -0.0332 (180deg=-0.14) USER MOD Single : A 6 SER OG : rot -58:sc= 0.67 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -82:sc= 0.0717 USER MOD Single : A 13 ASN : amide:sc= 0.0572 X(o=0.057,f=-0.11) 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= -0.558 K(o=-0.56,f=-1.6!) 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= -0.121 K(o=-0.12,f=-4.8!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot -150:sc= 0.121 USER MOD Single : A 35 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 37 ASN :FLIP amide:sc= 1.12 F(o=-0.42,f=1.1) USER MOD Single : A 39 ASN : amide:sc= -0.444 K(o=-0.44,f=-1.5) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 95:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.328 0.000 0.000 1.00 0.00 N ATOM 2 CA TRP A 1 2.092 0.000 -1.242 1.00 41.04 C ATOM 3 C TRP A 1 2.915 1.277 -1.375 1.00 71.34 C ATOM 4 O TRP A 1 2.404 2.315 -1.792 1.00 15.33 O ATOM 5 CB TRP A 1 1.154 -0.144 -2.442 1.00 22.40 C ATOM 6 CG TRP A 1 0.998 -1.561 -2.907 1.00 12.34 C ATOM 7 CD1 TRP A 1 0.765 -2.658 -2.127 1.00 45.04 C ATOM 8 CD2 TRP A 1 1.064 -2.032 -4.257 1.00 4.11 C ATOM 9 NE1 TRP A 1 0.684 -3.783 -2.912 1.00 53.01 N ATOM 10 CE2 TRP A 1 0.863 -3.426 -4.222 1.00 52.42 C ATOM 11 CE3 TRP A 1 1.273 -1.412 -5.492 1.00 34.20 C ATOM 12 CZ2 TRP A 1 0.865 -4.207 -5.375 1.00 0.32 C ATOM 13 CZ3 TRP A 1 1.275 -2.189 -6.635 1.00 11.20 C ATOM 14 CH2 TRP A 1 1.071 -3.574 -6.570 1.00 44.34 C ATOM 0 H1 TRP A 1 0.884 -0.931 0.134 1.00 0.00 H new ATOM 0 H2 TRP A 1 1.964 0.199 0.799 1.00 0.00 H new ATOM 0 H3 TRP A 1 0.591 0.732 -0.046 1.00 0.00 H new ATOM 0 HA TRP A 1 2.775 -0.849 -1.219 1.00 41.04 H new ATOM 0 HB2 TRP A 1 0.174 0.254 -2.178 1.00 22.40 H new ATOM 0 HB3 TRP A 1 1.533 0.461 -3.265 1.00 22.40 H new ATOM 0 HD1 TRP A 1 0.660 -2.643 -1.052 1.00 45.04 H new ATOM 0 HE1 TRP A 1 0.517 -4.731 -2.574 1.00 53.01 H new ATOM 0 HE3 TRP A 1 1.430 -0.345 -5.552 1.00 34.20 H new ATOM 0 HZ2 TRP A 1 0.709 -5.275 -5.327 1.00 0.32 H new ATOM 0 HZ3 TRP A 1 1.437 -1.721 -7.595 1.00 11.20 H new ATOM 0 HH2 TRP A 1 1.077 -4.153 -7.482 1.00 44.34 H new ATOM 25 N GLY A 2 4.193 1.192 -1.019 1.00 41.11 N ATOM 26 CA GLY A 2 5.066 2.348 -1.107 1.00 13.35 C ATOM 27 C GLY A 2 6.098 2.213 -2.208 1.00 4.51 C ATOM 28 O GLY A 2 7.122 1.551 -2.032 1.00 54.23 O ATOM 0 H GLY A 2 4.639 0.343 -0.671 1.00 41.11 H new ATOM 0 HA2 GLY A 2 4.465 3.240 -1.284 1.00 13.35 H new ATOM 0 HA3 GLY A 2 5.574 2.489 -0.153 1.00 13.35 H new ATOM 32 N CYS A 3 5.831 2.841 -3.348 1.00 54.30 N ATOM 33 CA CYS A 3 6.743 2.787 -4.484 1.00 12.21 C ATOM 34 C CYS A 3 6.813 4.138 -5.190 1.00 53.13 C ATOM 35 O CYS A 3 5.805 4.646 -5.683 1.00 44.11 O ATOM 36 CB CYS A 3 6.298 1.706 -5.471 1.00 23.23 C ATOM 37 SG CYS A 3 7.553 0.423 -5.783 1.00 23.34 S ATOM 0 H CYS A 3 4.989 3.394 -3.510 1.00 54.30 H new ATOM 0 HA CYS A 3 7.736 2.541 -4.109 1.00 12.21 H new ATOM 0 HB2 CYS A 3 5.394 1.230 -5.090 1.00 23.23 H new ATOM 0 HB3 CYS A 3 6.034 2.179 -6.417 1.00 23.23 H new ATOM 42 N VAL A 4 8.010 4.715 -5.236 1.00 35.25 N ATOM 43 CA VAL A 4 8.212 6.006 -5.882 1.00 62.43 C ATOM 44 C VAL A 4 9.258 5.909 -6.987 1.00 62.41 C ATOM 45 O VAL A 4 10.176 5.090 -6.918 1.00 52.34 O ATOM 46 CB VAL A 4 8.651 7.079 -4.868 1.00 74.22 C ATOM 47 CG1 VAL A 4 10.028 6.756 -4.311 1.00 25.22 C ATOM 48 CG2 VAL A 4 8.637 8.457 -5.512 1.00 54.01 C ATOM 0 H VAL A 4 8.854 4.308 -4.833 1.00 35.25 H new ATOM 0 HA VAL A 4 7.255 6.296 -6.315 1.00 62.43 H new ATOM 0 HB VAL A 4 7.943 7.083 -4.040 1.00 74.22 H new ATOM 0 HG11 VAL A 4 10.321 7.525 -3.596 1.00 25.22 H new ATOM 0 HG12 VAL A 4 10.000 5.788 -3.811 1.00 25.22 H new ATOM 0 HG13 VAL A 4 10.751 6.723 -5.126 1.00 25.22 H new ATOM 0 HG21 VAL A 4 8.950 9.203 -4.782 1.00 54.01 H new ATOM 0 HG22 VAL A 4 9.322 8.469 -6.360 1.00 54.01 H new ATOM 0 HG23 VAL A 4 7.629 8.687 -5.857 1.00 54.01 H new ATOM 58 N CYS A 5 9.114 6.749 -8.006 1.00 4.51 N ATOM 59 CA CYS A 5 10.046 6.760 -9.127 1.00 63.30 C ATOM 60 C CYS A 5 10.351 8.189 -9.568 1.00 25.55 C ATOM 61 O CYS A 5 9.484 9.061 -9.524 1.00 43.14 O ATOM 62 CB CYS A 5 9.473 5.964 -10.301 1.00 60.22 C ATOM 63 SG CYS A 5 9.015 4.250 -9.885 1.00 11.51 S ATOM 0 H CYS A 5 8.360 7.432 -8.079 1.00 4.51 H new ATOM 0 HA CYS A 5 10.975 6.294 -8.799 1.00 63.30 H new ATOM 0 HB2 CYS A 5 8.593 6.482 -10.682 1.00 60.22 H new ATOM 0 HB3 CYS A 5 10.206 5.947 -11.107 1.00 60.22 H new ATOM 68 N SER A 6 11.590 8.419 -9.991 1.00 50.43 N ATOM 69 CA SER A 6 12.011 9.743 -10.437 1.00 23.54 C ATOM 70 C SER A 6 11.855 9.882 -11.948 1.00 4.32 C ATOM 71 O SER A 6 12.816 10.178 -12.658 1.00 13.34 O ATOM 72 CB SER A 6 13.466 9.999 -10.037 1.00 15.34 C ATOM 73 OG SER A 6 13.906 11.263 -10.501 1.00 5.52 O ATOM 0 H SER A 6 12.319 7.707 -10.034 1.00 50.43 H new ATOM 0 HA SER A 6 11.373 10.483 -9.954 1.00 23.54 H new ATOM 0 HB2 SER A 6 13.562 9.952 -8.952 1.00 15.34 H new ATOM 0 HB3 SER A 6 14.103 9.215 -10.447 1.00 15.34 H new ATOM 0 HG SER A 6 13.817 11.303 -11.476 1.00 5.52 H new ATOM 79 N GLY A 7 10.636 9.667 -12.433 1.00 65.43 N ATOM 80 CA GLY A 7 10.376 9.773 -13.857 1.00 35.41 C ATOM 81 C GLY A 7 8.895 9.744 -14.179 1.00 35.24 C ATOM 82 O GLY A 7 8.241 10.786 -14.220 1.00 40.22 O ATOM 0 H GLY A 7 9.824 9.422 -11.866 1.00 65.43 H new ATOM 0 HA2 GLY A 7 10.809 10.700 -14.234 1.00 35.41 H new ATOM 0 HA3 GLY A 7 10.874 8.954 -14.376 1.00 35.41 H new ATOM 86 N SER A 8 8.364 8.547 -14.409 1.00 14.14 N ATOM 87 CA SER A 8 6.951 8.387 -14.734 1.00 2.31 C ATOM 88 C SER A 8 6.297 7.353 -13.822 1.00 44.24 C ATOM 89 O SER A 8 6.967 6.707 -13.015 1.00 54.32 O ATOM 90 CB SER A 8 6.787 7.971 -16.197 1.00 21.42 C ATOM 91 OG SER A 8 6.129 8.979 -16.944 1.00 14.05 O ATOM 0 H SER A 8 8.891 7.674 -14.376 1.00 14.14 H new ATOM 0 HA SER A 8 6.457 9.346 -14.579 1.00 2.31 H new ATOM 0 HB2 SER A 8 7.766 7.771 -16.633 1.00 21.42 H new ATOM 0 HB3 SER A 8 6.218 7.043 -16.253 1.00 21.42 H new ATOM 0 HG SER A 8 6.038 8.689 -17.876 1.00 14.05 H new ATOM 97 N THR A 9 4.983 7.201 -13.957 1.00 45.20 N ATOM 98 CA THR A 9 4.237 6.247 -13.146 1.00 44.50 C ATOM 99 C THR A 9 4.442 4.822 -13.646 1.00 51.01 C ATOM 100 O THR A 9 4.548 3.886 -12.855 1.00 34.25 O ATOM 101 CB THR A 9 2.731 6.568 -13.146 1.00 13.03 C ATOM 102 OG1 THR A 9 2.383 7.288 -14.334 1.00 33.33 O ATOM 103 CG2 THR A 9 2.352 7.387 -11.921 1.00 41.31 C ATOM 0 H THR A 9 4.414 7.727 -14.620 1.00 45.20 H new ATOM 0 HA THR A 9 4.619 6.330 -12.128 1.00 44.50 H new ATOM 0 HB THR A 9 2.182 5.627 -13.118 1.00 13.03 H new ATOM 0 HG1 THR A 9 2.593 8.238 -14.214 1.00 33.33 H new ATOM 0 HG21 THR A 9 1.284 7.601 -11.943 1.00 41.31 H new ATOM 0 HG22 THR A 9 2.591 6.824 -11.019 1.00 41.31 H new ATOM 0 HG23 THR A 9 2.910 8.323 -11.922 1.00 41.31 H new ATOM 111 N ALA A 10 4.498 4.665 -14.965 1.00 35.34 N ATOM 112 CA ALA A 10 4.692 3.353 -15.570 1.00 4.12 C ATOM 113 C ALA A 10 5.939 2.672 -15.015 1.00 34.15 C ATOM 114 O ALA A 10 5.948 1.462 -14.789 1.00 25.24 O ATOM 115 CB ALA A 10 4.787 3.479 -17.083 1.00 44.01 C ATOM 0 H ALA A 10 4.412 5.430 -15.634 1.00 35.34 H new ATOM 0 HA ALA A 10 3.830 2.734 -15.321 1.00 4.12 H new ATOM 0 HB1 ALA A 10 4.932 2.492 -17.522 1.00 44.01 H new ATOM 0 HB2 ALA A 10 3.867 3.917 -17.470 1.00 44.01 H new ATOM 0 HB3 ALA A 10 5.630 4.119 -17.343 1.00 44.01 H new ATOM 121 N VAL A 11 6.989 3.457 -14.797 1.00 63.31 N ATOM 122 CA VAL A 11 8.241 2.929 -14.268 1.00 1.03 C ATOM 123 C VAL A 11 8.186 2.803 -12.749 1.00 71.25 C ATOM 124 O VAL A 11 8.826 1.929 -12.165 1.00 74.45 O ATOM 125 CB VAL A 11 9.435 3.822 -14.655 1.00 11.24 C ATOM 126 CG1 VAL A 11 9.250 5.228 -14.105 1.00 51.52 C ATOM 127 CG2 VAL A 11 10.738 3.214 -14.158 1.00 13.01 C ATOM 0 H VAL A 11 6.998 4.461 -14.978 1.00 63.31 H new ATOM 0 HA VAL A 11 8.379 1.941 -14.707 1.00 1.03 H new ATOM 0 HB VAL A 11 9.482 3.886 -15.742 1.00 11.24 H new ATOM 0 HG11 VAL A 11 10.103 5.845 -14.388 1.00 51.52 H new ATOM 0 HG12 VAL A 11 8.337 5.661 -14.514 1.00 51.52 H new ATOM 0 HG13 VAL A 11 9.177 5.187 -13.018 1.00 51.52 H new ATOM 0 HG21 VAL A 11 11.571 3.858 -14.440 1.00 13.01 H new ATOM 0 HG22 VAL A 11 10.704 3.119 -13.073 1.00 13.01 H new ATOM 0 HG23 VAL A 11 10.874 2.229 -14.605 1.00 13.01 H new ATOM 137 N ALA A 12 7.417 3.682 -12.116 1.00 35.33 N ATOM 138 CA ALA A 12 7.275 3.667 -10.665 1.00 4.20 C ATOM 139 C ALA A 12 6.735 2.327 -10.179 1.00 75.34 C ATOM 140 O ALA A 12 7.276 1.728 -9.251 1.00 61.23 O ATOM 141 CB ALA A 12 6.367 4.800 -10.212 1.00 11.53 C ATOM 0 H ALA A 12 6.883 4.414 -12.585 1.00 35.33 H new ATOM 0 HA ALA A 12 8.263 3.810 -10.227 1.00 4.20 H new ATOM 0 HB1 ALA A 12 6.270 4.777 -9.127 1.00 11.53 H new ATOM 0 HB2 ALA A 12 6.796 5.754 -10.518 1.00 11.53 H new ATOM 0 HB3 ALA A 12 5.383 4.682 -10.667 1.00 11.53 H new ATOM 146 N ASN A 13 5.663 1.862 -10.813 1.00 73.30 N ATOM 147 CA ASN A 13 5.048 0.592 -10.444 1.00 73.21 C ATOM 148 C ASN A 13 5.834 -0.581 -11.022 1.00 33.43 C ATOM 149 O ASN A 13 5.808 -1.686 -10.480 1.00 33.24 O ATOM 150 CB ASN A 13 3.599 0.541 -10.935 1.00 65.01 C ATOM 151 CG ASN A 13 3.499 0.169 -12.402 1.00 30.12 C ATOM 152 OD1 ASN A 13 3.280 -0.993 -12.745 1.00 51.23 O ATOM 153 ND2 ASN A 13 3.659 1.157 -13.275 1.00 25.42 N ATOM 0 H ASN A 13 5.203 2.345 -11.584 1.00 73.30 H new ATOM 0 HA ASN A 13 5.059 0.514 -9.357 1.00 73.21 H new ATOM 0 HB2 ASN A 13 3.042 -0.183 -10.340 1.00 65.01 H new ATOM 0 HB3 ASN A 13 3.130 1.512 -10.776 1.00 65.01 H new ATOM 0 HD21 ASN A 13 3.602 0.968 -14.276 1.00 25.42 H new ATOM 0 HD22 ASN A 13 3.839 2.105 -12.945 1.00 25.42 H new ATOM 160 N SER A 14 6.533 -0.333 -12.125 1.00 15.34 N ATOM 161 CA SER A 14 7.324 -1.369 -12.778 1.00 51.41 C ATOM 162 C SER A 14 8.262 -2.044 -11.783 1.00 24.12 C ATOM 163 O SER A 14 8.510 -3.248 -11.864 1.00 0.32 O ATOM 164 CB SER A 14 8.131 -0.772 -13.933 1.00 14.42 C ATOM 165 OG SER A 14 8.999 -1.737 -14.500 1.00 43.35 O ATOM 0 H SER A 14 6.568 0.577 -12.585 1.00 15.34 H new ATOM 0 HA SER A 14 6.639 -2.120 -13.172 1.00 51.41 H new ATOM 0 HB2 SER A 14 7.453 -0.394 -14.698 1.00 14.42 H new ATOM 0 HB3 SER A 14 8.712 0.078 -13.574 1.00 14.42 H new ATOM 0 HG SER A 14 9.502 -1.332 -15.237 1.00 43.35 H new ATOM 171 N HIS A 15 8.782 -1.260 -10.844 1.00 24.35 N ATOM 172 CA HIS A 15 9.694 -1.782 -9.831 1.00 53.40 C ATOM 173 C HIS A 15 8.937 -2.158 -8.561 1.00 32.10 C ATOM 174 O HIS A 15 8.923 -3.320 -8.157 1.00 3.24 O ATOM 175 CB HIS A 15 10.775 -0.750 -9.508 1.00 15.44 C ATOM 176 CG HIS A 15 12.164 -1.225 -9.803 1.00 11.23 C ATOM 177 ND1 HIS A 15 12.894 -2.004 -8.930 1.00 72.33 N ATOM 178 CD2 HIS A 15 12.956 -1.028 -10.882 1.00 63.13 C ATOM 179 CE1 HIS A 15 14.076 -2.265 -9.460 1.00 12.02 C ATOM 180 NE2 HIS A 15 14.139 -1.684 -10.644 1.00 72.45 N ATOM 0 H HIS A 15 8.588 -0.262 -10.763 1.00 24.35 H new ATOM 0 HA HIS A 15 10.167 -2.679 -10.230 1.00 53.40 H new ATOM 0 HB2 HIS A 15 10.581 0.158 -10.079 1.00 15.44 H new ATOM 0 HB3 HIS A 15 10.707 -0.483 -8.453 1.00 15.44 H new ATOM 0 HD2 HIS A 15 12.705 -0.461 -11.766 1.00 63.13 H new ATOM 0 HE1 HIS A 15 14.858 -2.853 -9.003 1.00 12.02 H new ATOM 0 HE2 HIS A 15 14.937 -1.717 -11.279 1.00 72.45 H new ATOM 188 N ASN A 16 8.309 -1.167 -7.936 1.00 72.13 N ATOM 189 CA ASN A 16 7.551 -1.395 -6.711 1.00 51.52 C ATOM 190 C ASN A 16 8.396 -2.134 -5.678 1.00 74.44 C ATOM 191 O ASN A 16 9.605 -2.289 -5.846 1.00 71.14 O ATOM 192 CB ASN A 16 6.281 -2.192 -7.013 1.00 54.04 C ATOM 193 CG ASN A 16 5.102 -1.743 -6.171 1.00 50.34 C ATOM 194 OD1 ASN A 16 4.757 -2.380 -5.177 1.00 35.43 O ATOM 195 ND2 ASN A 16 4.478 -0.639 -6.568 1.00 23.41 N ATOM 0 H ASN A 16 8.310 -0.199 -8.257 1.00 72.13 H new ATOM 0 HA ASN A 16 7.273 -0.425 -6.299 1.00 51.52 H new ATOM 0 HB2 ASN A 16 6.031 -2.086 -8.069 1.00 54.04 H new ATOM 0 HB3 ASN A 16 6.469 -3.251 -6.835 1.00 54.04 H new ATOM 0 HD21 ASN A 16 3.678 -0.288 -6.041 1.00 23.41 H new ATOM 0 HD22 ASN A 16 4.799 -0.143 -7.399 1.00 23.41 H new ATOM 201 N ALA A 17 7.749 -2.590 -4.610 1.00 44.12 N ATOM 202 CA ALA A 17 8.440 -3.316 -3.552 1.00 0.25 C ATOM 203 C ALA A 17 7.450 -3.888 -2.542 1.00 44.50 C ATOM 204 O ALA A 17 7.386 -5.099 -2.339 1.00 23.13 O ATOM 205 CB ALA A 17 9.442 -2.407 -2.855 1.00 14.41 C ATOM 0 H ALA A 17 6.748 -2.469 -4.455 1.00 44.12 H new ATOM 0 HA ALA A 17 8.977 -4.148 -4.007 1.00 0.25 H new ATOM 0 HB1 ALA A 17 9.951 -2.963 -2.067 1.00 14.41 H new ATOM 0 HB2 ALA A 17 10.175 -2.051 -3.579 1.00 14.41 H new ATOM 0 HB3 ALA A 17 8.919 -1.556 -2.419 1.00 14.41 H new ATOM 211 N GLY A 18 6.680 -3.006 -1.911 1.00 71.40 N ATOM 212 CA GLY A 18 5.704 -3.443 -0.929 1.00 62.14 C ATOM 213 C GLY A 18 5.521 -2.440 0.192 1.00 54.54 C ATOM 214 O GLY A 18 6.319 -1.519 0.366 1.00 2.15 O ATOM 0 H GLY A 18 6.715 -1.998 -2.062 1.00 71.40 H new ATOM 0 HA2 GLY A 18 4.747 -3.611 -1.422 1.00 62.14 H new ATOM 0 HA3 GLY A 18 6.018 -4.399 -0.510 1.00 62.14 H new ATOM 218 N PRO A 19 4.445 -2.611 0.974 1.00 20.14 N ATOM 219 CA PRO A 19 4.133 -1.722 2.097 1.00 2.23 C ATOM 220 C PRO A 19 5.119 -1.877 3.250 1.00 12.44 C ATOM 221 O PRO A 19 5.236 -0.995 4.101 1.00 22.54 O ATOM 222 CB PRO A 19 2.734 -2.170 2.526 1.00 13.52 C ATOM 223 CG PRO A 19 2.639 -3.589 2.086 1.00 74.53 C ATOM 224 CD PRO A 19 3.451 -3.687 0.824 1.00 52.10 C ATOM 0 HA PRO A 19 4.191 -0.671 1.813 1.00 2.23 H new ATOM 0 HB2 PRO A 19 2.603 -2.080 3.604 1.00 13.52 H new ATOM 0 HB3 PRO A 19 1.962 -1.558 2.059 1.00 13.52 H new ATOM 0 HG2 PRO A 19 3.025 -4.262 2.852 1.00 74.53 H new ATOM 0 HG3 PRO A 19 1.602 -3.873 1.906 1.00 74.53 H new ATOM 0 HD2 PRO A 19 3.927 -4.663 0.727 1.00 52.10 H new ATOM 0 HD3 PRO A 19 2.834 -3.543 -0.063 1.00 52.10 H new ATOM 232 N ALA A 20 5.826 -3.002 3.272 1.00 54.13 N ATOM 233 CA ALA A 20 6.803 -3.270 4.319 1.00 30.42 C ATOM 234 C ALA A 20 8.192 -2.793 3.909 1.00 21.22 C ATOM 235 O ALA A 20 9.031 -2.492 4.758 1.00 24.54 O ATOM 236 CB ALA A 20 6.829 -4.756 4.649 1.00 51.53 C ATOM 0 H ALA A 20 5.740 -3.743 2.576 1.00 54.13 H new ATOM 0 HA ALA A 20 6.506 -2.716 5.210 1.00 30.42 H new ATOM 0 HB1 ALA A 20 7.563 -4.942 5.433 1.00 51.53 H new ATOM 0 HB2 ALA A 20 5.843 -5.070 4.993 1.00 51.53 H new ATOM 0 HB3 ALA A 20 7.099 -5.322 3.757 1.00 51.53 H new ATOM 242 N TYR A 21 8.428 -2.727 2.604 1.00 42.22 N ATOM 243 CA TYR A 21 9.717 -2.289 2.082 1.00 62.25 C ATOM 244 C TYR A 21 9.630 -0.866 1.538 1.00 22.13 C ATOM 245 O TYR A 21 8.564 -0.412 1.121 1.00 65.24 O ATOM 246 CB TYR A 21 10.194 -3.239 0.981 1.00 3.43 C ATOM 247 CG TYR A 21 10.176 -4.695 1.388 1.00 4.32 C ATOM 248 CD1 TYR A 21 11.307 -5.301 1.922 1.00 1.00 C ATOM 249 CD2 TYR A 21 9.030 -5.464 1.238 1.00 34.52 C ATOM 250 CE1 TYR A 21 11.296 -6.631 2.295 1.00 73.23 C ATOM 251 CE2 TYR A 21 9.009 -6.795 1.609 1.00 13.14 C ATOM 252 CZ TYR A 21 10.144 -7.374 2.137 1.00 41.31 C ATOM 253 OH TYR A 21 10.128 -8.699 2.507 1.00 73.14 O ATOM 0 H TYR A 21 7.744 -2.971 1.888 1.00 42.22 H new ATOM 0 HA TYR A 21 10.436 -2.302 2.902 1.00 62.25 H new ATOM 0 HB2 TYR A 21 9.563 -3.108 0.102 1.00 3.43 H new ATOM 0 HB3 TYR A 21 11.208 -2.964 0.690 1.00 3.43 H new ATOM 0 HD1 TYR A 21 12.210 -4.722 2.048 1.00 1.00 H new ATOM 0 HD2 TYR A 21 8.140 -5.014 0.824 1.00 34.52 H new ATOM 0 HE1 TYR A 21 12.184 -7.087 2.708 1.00 73.23 H new ATOM 0 HE2 TYR A 21 8.109 -7.379 1.486 1.00 13.14 H new ATOM 0 HH TYR A 21 9.241 -9.077 2.332 1.00 73.14 H new ATOM 263 N CYS A 22 10.760 -0.167 1.547 1.00 51.42 N ATOM 264 CA CYS A 22 10.814 1.205 1.056 1.00 64.15 C ATOM 265 C CYS A 22 11.870 1.350 -0.037 1.00 73.22 C ATOM 266 O CYS A 22 13.043 1.044 0.173 1.00 23.34 O ATOM 267 CB CYS A 22 11.118 2.169 2.204 1.00 24.43 C ATOM 268 SG CYS A 22 9.776 2.315 3.427 1.00 52.21 S ATOM 0 H CYS A 22 11.651 -0.528 1.889 1.00 51.42 H new ATOM 0 HA CYS A 22 9.840 1.451 0.632 1.00 64.15 H new ATOM 0 HB2 CYS A 22 12.024 1.838 2.712 1.00 24.43 H new ATOM 0 HB3 CYS A 22 11.327 3.156 1.790 1.00 24.43 H new ATOM 273 N VAL A 23 11.443 1.819 -1.206 1.00 22.04 N ATOM 274 CA VAL A 23 12.351 2.006 -2.331 1.00 55.24 C ATOM 275 C VAL A 23 12.277 3.432 -2.865 1.00 4.41 C ATOM 276 O VAL A 23 11.199 4.017 -2.959 1.00 72.42 O ATOM 277 CB VAL A 23 12.035 1.025 -3.476 1.00 32.22 C ATOM 278 CG1 VAL A 23 12.999 1.228 -4.635 1.00 32.02 C ATOM 279 CG2 VAL A 23 12.085 -0.411 -2.975 1.00 41.21 C ATOM 0 H VAL A 23 10.475 2.076 -1.398 1.00 22.04 H new ATOM 0 HA VAL A 23 13.358 1.810 -1.961 1.00 55.24 H new ATOM 0 HB VAL A 23 11.026 1.226 -3.836 1.00 32.22 H new ATOM 0 HG11 VAL A 23 12.760 0.526 -5.434 1.00 32.02 H new ATOM 0 HG12 VAL A 23 12.909 2.248 -5.009 1.00 32.02 H new ATOM 0 HG13 VAL A 23 14.020 1.055 -4.294 1.00 32.02 H new ATOM 0 HG21 VAL A 23 11.859 -1.091 -3.796 1.00 41.21 H new ATOM 0 HG22 VAL A 23 13.081 -0.627 -2.588 1.00 41.21 H new ATOM 0 HG23 VAL A 23 11.350 -0.545 -2.181 1.00 41.21 H new ATOM 289 N GLY A 24 13.434 3.988 -3.214 1.00 11.23 N ATOM 290 CA GLY A 24 13.479 5.342 -3.734 1.00 41.12 C ATOM 291 C GLY A 24 14.320 5.452 -4.991 1.00 15.31 C ATOM 292 O GLY A 24 15.543 5.569 -4.920 1.00 22.45 O ATOM 0 H GLY A 24 14.340 3.525 -3.146 1.00 11.23 H new ATOM 0 HA2 GLY A 24 12.465 5.680 -3.948 1.00 41.12 H new ATOM 0 HA3 GLY A 24 13.882 6.008 -2.971 1.00 41.12 H new ATOM 296 N TYR A 25 13.663 5.414 -6.145 1.00 12.21 N ATOM 297 CA TYR A 25 14.358 5.507 -7.423 1.00 70.53 C ATOM 298 C TYR A 25 14.864 6.925 -7.667 1.00 51.01 C ATOM 299 O TYR A 25 14.077 7.860 -7.817 1.00 43.53 O ATOM 300 CB TYR A 25 13.431 5.081 -8.563 1.00 64.44 C ATOM 301 CG TYR A 25 14.139 4.334 -9.672 1.00 32.25 C ATOM 302 CD1 TYR A 25 14.143 4.822 -10.972 1.00 41.44 C ATOM 303 CD2 TYR A 25 14.802 3.139 -9.418 1.00 52.44 C ATOM 304 CE1 TYR A 25 14.787 4.143 -11.988 1.00 43.24 C ATOM 305 CE2 TYR A 25 15.450 2.454 -10.428 1.00 11.33 C ATOM 306 CZ TYR A 25 15.440 2.960 -11.711 1.00 13.00 C ATOM 307 OH TYR A 25 16.083 2.280 -12.719 1.00 70.25 O ATOM 0 H TYR A 25 12.650 5.319 -6.221 1.00 12.21 H new ATOM 0 HA TYR A 25 15.216 4.836 -7.390 1.00 70.53 H new ATOM 0 HB2 TYR A 25 12.639 4.450 -8.160 1.00 64.44 H new ATOM 0 HB3 TYR A 25 12.952 5.966 -8.981 1.00 64.44 H new ATOM 0 HD1 TYR A 25 13.634 5.749 -11.193 1.00 41.44 H new ATOM 0 HD2 TYR A 25 14.811 2.739 -8.415 1.00 52.44 H new ATOM 0 HE1 TYR A 25 14.779 4.536 -12.994 1.00 43.24 H new ATOM 0 HE2 TYR A 25 15.962 1.527 -10.214 1.00 11.33 H new ATOM 0 HH TYR A 25 16.493 1.467 -12.356 1.00 70.25 H new ATOM 317 N CYS A 26 16.183 7.077 -7.706 1.00 24.02 N ATOM 318 CA CYS A 26 16.797 8.380 -7.931 1.00 64.25 C ATOM 319 C CYS A 26 17.624 8.377 -9.214 1.00 73.14 C ATOM 320 O CYS A 26 17.805 7.337 -9.846 1.00 23.10 O ATOM 321 CB CYS A 26 17.682 8.763 -6.743 1.00 73.12 C ATOM 322 SG CYS A 26 16.755 9.273 -5.260 1.00 54.34 S ATOM 0 H CYS A 26 16.848 6.313 -7.585 1.00 24.02 H new ATOM 0 HA CYS A 26 16.000 9.116 -8.034 1.00 64.25 H new ATOM 0 HB2 CYS A 26 18.317 7.914 -6.488 1.00 73.12 H new ATOM 0 HB3 CYS A 26 18.343 9.576 -7.043 1.00 73.12 H new ATOM 327 N GLY A 27 18.122 9.550 -9.593 1.00 64.24 N ATOM 328 CA GLY A 27 18.923 9.661 -10.799 1.00 23.25 C ATOM 329 C GLY A 27 20.109 10.588 -10.623 1.00 5.10 C ATOM 330 O GLY A 27 20.849 10.482 -9.646 1.00 2.12 O ATOM 0 H GLY A 27 17.985 10.425 -9.087 1.00 64.24 H new ATOM 0 HA2 GLY A 27 19.278 8.672 -11.088 1.00 23.25 H new ATOM 0 HA3 GLY A 27 18.298 10.026 -11.614 1.00 23.25 H new ATOM 334 N ASN A 28 20.292 11.499 -11.573 1.00 41.13 N ATOM 335 CA ASN A 28 21.399 12.448 -11.520 1.00 73.43 C ATOM 336 C ASN A 28 20.897 13.852 -11.197 1.00 74.35 C ATOM 337 O ASN A 28 21.332 14.831 -11.801 1.00 12.30 O ATOM 338 CB ASN A 28 22.154 12.457 -12.851 1.00 13.30 C ATOM 339 CG ASN A 28 21.297 12.958 -13.998 1.00 4.10 C ATOM 340 OD1 ASN A 28 20.071 12.998 -13.900 1.00 51.31 O ATOM 341 ND2 ASN A 28 21.942 13.343 -15.093 1.00 61.24 N ATOM 0 H ASN A 28 19.688 11.600 -12.389 1.00 41.13 H new ATOM 0 HA ASN A 28 22.078 12.133 -10.727 1.00 73.43 H new ATOM 0 HB2 ASN A 28 23.039 13.087 -12.760 1.00 13.30 H new ATOM 0 HB3 ASN A 28 22.503 11.449 -13.075 1.00 13.30 H new ATOM 0 HD21 ASN A 28 21.419 13.689 -15.898 1.00 61.24 H new ATOM 0 HD22 ASN A 28 22.960 13.292 -15.130 1.00 61.24 H new ATOM 348 N ASN A 29 19.978 13.940 -10.241 1.00 3.42 N ATOM 349 CA ASN A 29 19.417 15.224 -9.837 1.00 54.42 C ATOM 350 C ASN A 29 20.115 15.755 -8.589 1.00 14.23 C ATOM 351 O ASN A 29 20.254 16.964 -8.409 1.00 53.31 O ATOM 352 CB ASN A 29 17.915 15.089 -9.577 1.00 20.41 C ATOM 353 CG ASN A 29 17.166 14.550 -10.781 1.00 11.25 C ATOM 354 OD1 ASN A 29 17.244 15.109 -11.875 1.00 33.22 O ATOM 355 ND2 ASN A 29 16.435 13.459 -10.583 1.00 12.42 N ATOM 0 H ASN A 29 19.606 13.138 -9.732 1.00 3.42 H new ATOM 0 HA ASN A 29 19.576 15.933 -10.649 1.00 54.42 H new ATOM 0 HB2 ASN A 29 17.754 14.427 -8.726 1.00 20.41 H new ATOM 0 HB3 ASN A 29 17.507 16.062 -9.305 1.00 20.41 H new ATOM 0 HD21 ASN A 29 15.909 13.051 -11.355 1.00 12.42 H new ATOM 0 HD22 ASN A 29 16.400 13.029 -9.659 1.00 12.42 H new ATOM 362 N GLY A 30 20.553 14.841 -7.728 1.00 53.02 N ATOM 363 CA GLY A 30 21.231 15.236 -6.508 1.00 4.02 C ATOM 364 C GLY A 30 21.028 14.240 -5.383 1.00 40.41 C ATOM 365 O GLY A 30 20.026 13.526 -5.350 1.00 13.53 O ATOM 0 H GLY A 30 20.450 13.834 -7.854 1.00 53.02 H new ATOM 0 HA2 GLY A 30 22.297 15.342 -6.707 1.00 4.02 H new ATOM 0 HA3 GLY A 30 20.866 16.214 -6.194 1.00 4.02 H new ATOM 369 N VAL A 31 21.982 14.191 -4.459 1.00 65.52 N ATOM 370 CA VAL A 31 21.904 13.274 -3.328 1.00 10.44 C ATOM 371 C VAL A 31 20.611 13.476 -2.546 1.00 11.32 C ATOM 372 O VAL A 31 19.991 12.515 -2.091 1.00 23.25 O ATOM 373 CB VAL A 31 23.101 13.455 -2.375 1.00 14.41 C ATOM 374 CG1 VAL A 31 23.043 12.438 -1.246 1.00 23.40 C ATOM 375 CG2 VAL A 31 24.411 13.343 -3.139 1.00 62.11 C ATOM 0 H VAL A 31 22.818 14.775 -4.471 1.00 65.52 H new ATOM 0 HA VAL A 31 21.924 12.264 -3.737 1.00 10.44 H new ATOM 0 HB VAL A 31 23.047 14.451 -1.936 1.00 14.41 H new ATOM 0 HG11 VAL A 31 23.896 12.581 -0.583 1.00 23.40 H new ATOM 0 HG12 VAL A 31 22.119 12.572 -0.683 1.00 23.40 H new ATOM 0 HG13 VAL A 31 23.072 11.431 -1.662 1.00 23.40 H new ATOM 0 HG21 VAL A 31 25.246 13.473 -2.451 1.00 62.11 H new ATOM 0 HG22 VAL A 31 24.476 12.361 -3.607 1.00 62.11 H new ATOM 0 HG23 VAL A 31 24.451 14.115 -3.908 1.00 62.11 H new ATOM 385 N VAL A 32 20.208 14.734 -2.394 1.00 31.24 N ATOM 386 CA VAL A 32 18.987 15.063 -1.668 1.00 31.10 C ATOM 387 C VAL A 32 17.786 14.325 -2.250 1.00 2.14 C ATOM 388 O VAL A 32 17.032 13.675 -1.525 1.00 54.03 O ATOM 389 CB VAL A 32 18.708 16.577 -1.696 1.00 50.43 C ATOM 390 CG1 VAL A 32 17.423 16.898 -0.948 1.00 3.04 C ATOM 391 CG2 VAL A 32 19.883 17.346 -1.110 1.00 15.01 C ATOM 0 H VAL A 32 20.709 15.542 -2.764 1.00 31.24 H new ATOM 0 HA VAL A 32 19.138 14.748 -0.635 1.00 31.10 H new ATOM 0 HB VAL A 32 18.582 16.886 -2.734 1.00 50.43 H new ATOM 0 HG11 VAL A 32 17.243 17.973 -0.979 1.00 3.04 H new ATOM 0 HG12 VAL A 32 16.589 16.377 -1.417 1.00 3.04 H new ATOM 0 HG13 VAL A 32 17.515 16.575 0.089 1.00 3.04 H new ATOM 0 HG21 VAL A 32 19.669 18.414 -1.138 1.00 15.01 H new ATOM 0 HG22 VAL A 32 20.043 17.035 -0.078 1.00 15.01 H new ATOM 0 HG23 VAL A 32 20.780 17.141 -1.694 1.00 15.01 H new ATOM 401 N THR A 33 17.614 14.429 -3.564 1.00 1.42 N ATOM 402 CA THR A 33 16.505 13.773 -4.244 1.00 12.02 C ATOM 403 C THR A 33 16.475 12.281 -3.933 1.00 70.12 C ATOM 404 O THR A 33 15.429 11.729 -3.593 1.00 35.02 O ATOM 405 CB THR A 33 16.588 13.967 -5.770 1.00 34.43 C ATOM 406 OG1 THR A 33 17.426 15.086 -6.077 1.00 11.13 O ATOM 407 CG2 THR A 33 15.204 14.185 -6.363 1.00 60.34 C ATOM 0 H THR A 33 18.229 14.962 -4.179 1.00 1.42 H new ATOM 0 HA THR A 33 15.590 14.236 -3.876 1.00 12.02 H new ATOM 0 HB THR A 33 17.015 13.064 -6.206 1.00 34.43 H new ATOM 0 HG1 THR A 33 17.126 15.499 -6.913 1.00 11.13 H new ATOM 0 HG21 THR A 33 15.287 14.320 -7.441 1.00 60.34 H new ATOM 0 HG22 THR A 33 14.577 13.318 -6.153 1.00 60.34 H new ATOM 0 HG23 THR A 33 14.754 15.074 -5.920 1.00 60.34 H new ATOM 415 N ARG A 34 17.629 11.633 -4.052 1.00 4.30 N ATOM 416 CA ARG A 34 17.735 10.204 -3.784 1.00 52.11 C ATOM 417 C ARG A 34 17.152 9.863 -2.416 1.00 1.13 C ATOM 418 O ARG A 34 16.640 8.765 -2.204 1.00 63.54 O ATOM 419 CB ARG A 34 19.196 9.757 -3.854 1.00 21.12 C ATOM 420 CG ARG A 34 19.421 8.333 -3.373 1.00 32.41 C ATOM 421 CD ARG A 34 19.919 8.302 -1.937 1.00 22.34 C ATOM 422 NE ARG A 34 20.311 6.957 -1.522 1.00 11.31 N ATOM 423 CZ ARG A 34 21.438 6.368 -1.907 1.00 14.50 C ATOM 424 NH1 ARG A 34 21.724 5.143 -1.487 1.00 62.21 N ATOM 425 NH2 ARG A 34 22.280 7.003 -2.711 1.00 73.31 N ATOM 0 H ARG A 34 18.504 12.075 -4.332 1.00 4.30 H new ATOM 0 HA ARG A 34 17.164 9.674 -4.546 1.00 52.11 H new ATOM 0 HB2 ARG A 34 19.545 9.843 -4.883 1.00 21.12 H new ATOM 0 HB3 ARG A 34 19.804 10.434 -3.254 1.00 21.12 H new ATOM 0 HG2 ARG A 34 18.490 7.771 -3.449 1.00 32.41 H new ATOM 0 HG3 ARG A 34 20.145 7.839 -4.021 1.00 32.41 H new ATOM 0 HD2 ARG A 34 20.770 8.976 -1.834 1.00 22.34 H new ATOM 0 HD3 ARG A 34 19.137 8.672 -1.274 1.00 22.34 H new ATOM 0 HE ARG A 34 19.685 6.442 -0.903 1.00 11.31 H new ATOM 0 HH11 ARG A 34 21.079 4.652 -0.868 1.00 62.21 H new ATOM 0 HH12 ARG A 34 22.589 4.691 -1.783 1.00 62.21 H new ATOM 0 HH21 ARG A 34 22.063 7.945 -3.035 1.00 73.31 H new ATOM 0 HH22 ARG A 34 23.145 6.549 -3.005 1.00 73.31 H new ATOM 438 N ASN A 35 17.235 10.813 -1.490 1.00 34.03 N ATOM 439 CA ASN A 35 16.717 10.613 -0.141 1.00 75.22 C ATOM 440 C ASN A 35 15.213 10.869 -0.092 1.00 63.13 C ATOM 441 O ASN A 35 14.460 10.091 0.492 1.00 14.32 O ATOM 442 CB ASN A 35 17.435 11.535 0.846 1.00 53.43 C ATOM 443 CG ASN A 35 18.908 11.203 0.981 1.00 60.40 C ATOM 444 OD1 ASN A 35 19.763 12.176 0.692 1.00 44.43 O flip ATOM 445 ND2 ASN A 35 19.272 10.083 1.342 1.00 44.35 N flip ATOM 0 H ASN A 35 17.656 11.728 -1.649 1.00 34.03 H new ATOM 0 HA ASN A 35 16.901 9.576 0.142 1.00 75.22 H new ATOM 0 HB2 ASN A 35 17.327 12.569 0.518 1.00 53.43 H new ATOM 0 HB3 ASN A 35 16.957 11.459 1.823 1.00 53.43 H new ATOM 0 HD21 ASN A 35 18.579 9.365 1.554 1.00 44.35 H new ATOM 0 HD22 ASN A 35 20.266 9.873 1.429 1.00 44.35 H new ATOM 452 N ALA A 36 14.785 11.964 -0.711 1.00 52.31 N ATOM 453 CA ALA A 36 13.372 12.322 -0.741 1.00 20.23 C ATOM 454 C ALA A 36 12.524 11.167 -1.263 1.00 23.32 C ATOM 455 O ALA A 36 11.447 10.889 -0.738 1.00 72.22 O ATOM 456 CB ALA A 36 13.160 13.563 -1.595 1.00 15.15 C ATOM 0 H ALA A 36 15.396 12.619 -1.199 1.00 52.31 H new ATOM 0 HA ALA A 36 13.056 12.538 0.279 1.00 20.23 H new ATOM 0 HB1 ALA A 36 12.101 13.819 -1.608 1.00 15.15 H new ATOM 0 HB2 ALA A 36 13.729 14.394 -1.177 1.00 15.15 H new ATOM 0 HB3 ALA A 36 13.499 13.367 -2.612 1.00 15.15 H new ATOM 462 N ASN A 37 13.018 10.498 -2.300 1.00 23.35 N ATOM 463 CA ASN A 37 12.305 9.373 -2.893 1.00 73.15 C ATOM 464 C ASN A 37 12.031 8.292 -1.853 1.00 34.35 C ATOM 465 O ASN A 37 10.878 7.957 -1.579 1.00 4.32 O ATOM 466 CB ASN A 37 13.111 8.786 -4.054 1.00 54.43 C ATOM 467 CG ASN A 37 13.023 9.637 -5.307 1.00 33.41 C ATOM 468 OD1 ASN A 37 12.219 9.194 -6.267 1.00 3.34 O flip ATOM 469 ND2 ASN A 37 13.669 10.679 -5.410 1.00 64.22 N flip ATOM 0 H ASN A 37 13.909 10.716 -2.747 1.00 23.35 H new ATOM 0 HA ASN A 37 11.350 9.739 -3.270 1.00 73.15 H new ATOM 0 HB2 ASN A 37 14.155 8.690 -3.756 1.00 54.43 H new ATOM 0 HB3 ASN A 37 12.748 7.782 -4.274 1.00 54.43 H new ATOM 0 HD21 ASN A 37 14.275 10.981 -4.647 1.00 64.22 H new ATOM 0 HD22 ASN A 37 13.599 11.241 -6.259 1.00 64.22 H new ATOM 476 N ALA A 38 13.098 7.750 -1.275 1.00 70.33 N ATOM 477 CA ALA A 38 12.973 6.709 -0.263 1.00 32.42 C ATOM 478 C ALA A 38 12.107 7.177 0.902 1.00 23.11 C ATOM 479 O ALA A 38 11.504 6.367 1.604 1.00 75.32 O ATOM 480 CB ALA A 38 14.348 6.288 0.235 1.00 51.14 C ATOM 0 H ALA A 38 14.059 8.015 -1.491 1.00 70.33 H new ATOM 0 HA ALA A 38 12.486 5.848 -0.721 1.00 32.42 H new ATOM 0 HB1 ALA A 38 14.239 5.510 0.990 1.00 51.14 H new ATOM 0 HB2 ALA A 38 14.935 5.904 -0.599 1.00 51.14 H new ATOM 0 HB3 ALA A 38 14.856 7.148 0.671 1.00 51.14 H new ATOM 486 N ASN A 39 12.052 8.490 1.102 1.00 23.31 N ATOM 487 CA ASN A 39 11.261 9.066 2.183 1.00 22.45 C ATOM 488 C ASN A 39 9.769 8.923 1.901 1.00 33.33 C ATOM 489 O ASN A 39 8.963 8.780 2.821 1.00 12.10 O ATOM 490 CB ASN A 39 11.617 10.542 2.373 1.00 33.43 C ATOM 491 CG ASN A 39 12.424 10.784 3.634 1.00 43.44 C ATOM 492 OD1 ASN A 39 12.095 10.273 4.704 1.00 74.33 O ATOM 493 ND2 ASN A 39 13.489 11.569 3.512 1.00 32.01 N ATOM 0 H ASN A 39 12.546 9.175 0.530 1.00 23.31 H new ATOM 0 HA ASN A 39 11.493 8.523 3.099 1.00 22.45 H new ATOM 0 HB2 ASN A 39 12.184 10.890 1.510 1.00 33.43 H new ATOM 0 HB3 ASN A 39 10.701 11.132 2.412 1.00 33.43 H new ATOM 0 HD21 ASN A 39 14.071 11.769 4.325 1.00 32.01 H new ATOM 0 HD22 ASN A 39 13.725 11.972 2.605 1.00 32.01 H new ATOM 500 N VAL A 40 9.407 8.961 0.623 1.00 43.23 N ATOM 501 CA VAL A 40 8.012 8.834 0.218 1.00 2.34 C ATOM 502 C VAL A 40 7.556 7.381 0.269 1.00 74.44 C ATOM 503 O VAL A 40 6.385 7.095 0.521 1.00 44.31 O ATOM 504 CB VAL A 40 7.788 9.383 -1.203 1.00 72.54 C ATOM 505 CG1 VAL A 40 6.311 9.342 -1.564 1.00 52.44 C ATOM 506 CG2 VAL A 40 8.336 10.797 -1.321 1.00 73.22 C ATOM 0 H VAL A 40 10.061 9.079 -0.151 1.00 43.23 H new ATOM 0 HA VAL A 40 7.423 9.421 0.922 1.00 2.34 H new ATOM 0 HB VAL A 40 8.327 8.750 -1.908 1.00 72.54 H new ATOM 0 HG11 VAL A 40 6.172 9.734 -2.572 1.00 52.44 H new ATOM 0 HG12 VAL A 40 5.955 8.313 -1.522 1.00 52.44 H new ATOM 0 HG13 VAL A 40 5.747 9.950 -0.857 1.00 52.44 H new ATOM 0 HG21 VAL A 40 8.169 11.169 -2.332 1.00 73.22 H new ATOM 0 HG22 VAL A 40 7.827 11.445 -0.607 1.00 73.22 H new ATOM 0 HG23 VAL A 40 9.405 10.792 -1.108 1.00 73.22 H new ATOM 516 N ALA A 41 8.488 6.465 0.027 1.00 32.41 N ATOM 517 CA ALA A 41 8.182 5.040 0.047 1.00 31.43 C ATOM 518 C ALA A 41 8.234 4.487 1.468 1.00 42.04 C ATOM 519 O ALA A 41 7.296 3.835 1.927 1.00 51.25 O ATOM 520 CB ALA A 41 9.146 4.280 -0.852 1.00 54.24 C ATOM 0 H ALA A 41 9.461 6.684 -0.185 1.00 32.41 H new ATOM 0 HA ALA A 41 7.168 4.906 -0.331 1.00 31.43 H new ATOM 0 HB1 ALA A 41 8.906 3.217 -0.827 1.00 54.24 H new ATOM 0 HB2 ALA A 41 9.057 4.648 -1.874 1.00 54.24 H new ATOM 0 HB3 ALA A 41 10.167 4.429 -0.500 1.00 54.24 H new ATOM 526 N LYS A 42 9.337 4.751 2.160 1.00 63.32 N ATOM 527 CA LYS A 42 9.513 4.281 3.529 1.00 72.42 C ATOM 528 C LYS A 42 8.321 4.674 4.396 1.00 4.01 C ATOM 529 O LYS A 42 7.951 3.955 5.325 1.00 62.22 O ATOM 530 CB LYS A 42 10.802 4.852 4.125 1.00 74.44 C ATOM 531 CG LYS A 42 10.706 6.325 4.481 1.00 64.01 C ATOM 532 CD LYS A 42 12.020 6.851 5.036 1.00 74.51 C ATOM 533 CE LYS A 42 12.271 6.343 6.448 1.00 51.34 C ATOM 534 NZ LYS A 42 13.639 5.773 6.597 1.00 55.21 N ATOM 0 H LYS A 42 10.123 5.288 1.795 1.00 63.32 H new ATOM 0 HA LYS A 42 9.581 3.193 3.507 1.00 72.42 H new ATOM 0 HB2 LYS A 42 11.060 4.286 5.020 1.00 74.44 H new ATOM 0 HB3 LYS A 42 11.615 4.711 3.413 1.00 74.44 H new ATOM 0 HG2 LYS A 42 10.429 6.897 3.596 1.00 64.01 H new ATOM 0 HG3 LYS A 42 9.915 6.472 5.216 1.00 64.01 H new ATOM 0 HD2 LYS A 42 12.840 6.544 4.386 1.00 74.51 H new ATOM 0 HD3 LYS A 42 12.006 7.941 5.037 1.00 74.51 H new ATOM 0 HE2 LYS A 42 12.139 7.160 7.157 1.00 51.34 H new ATOM 0 HE3 LYS A 42 11.531 5.582 6.697 1.00 51.34 H new ATOM 0 HZ1 LYS A 42 13.771 5.438 7.573 1.00 55.21 H new ATOM 0 HZ2 LYS A 42 13.757 4.977 5.938 1.00 55.21 H new ATOM 0 HZ3 LYS A 42 14.346 6.506 6.384 1.00 55.21 H new ATOM 547 N THR A 43 7.723 5.820 4.087 1.00 54.11 N ATOM 548 CA THR A 43 6.573 6.309 4.838 1.00 60.34 C ATOM 549 C THR A 43 5.275 5.716 4.302 1.00 14.03 C ATOM 550 O THR A 43 4.343 5.451 5.061 1.00 11.04 O ATOM 551 CB THR A 43 6.481 7.846 4.788 1.00 65.52 C ATOM 552 OG1 THR A 43 7.705 8.425 5.255 1.00 61.44 O ATOM 553 CG2 THR A 43 5.322 8.346 5.635 1.00 12.34 C ATOM 0 H THR A 43 8.016 6.427 3.322 1.00 54.11 H new ATOM 0 HA THR A 43 6.714 5.995 5.872 1.00 60.34 H new ATOM 0 HB THR A 43 6.310 8.145 3.754 1.00 65.52 H new ATOM 0 HG1 THR A 43 8.288 8.618 4.491 1.00 61.44 H new ATOM 0 HG21 THR A 43 5.277 9.434 5.584 1.00 12.34 H new ATOM 0 HG22 THR A 43 4.389 7.926 5.259 1.00 12.34 H new ATOM 0 HG23 THR A 43 5.468 8.037 6.670 1.00 12.34 H new ATOM 561 N ALA A 44 5.220 5.510 2.991 1.00 62.24 N ATOM 562 CA ALA A 44 4.036 4.945 2.354 1.00 4.54 C ATOM 563 C ALA A 44 3.717 3.564 2.916 1.00 0.20 C ATOM 564 O ALA A 44 4.457 3.035 3.746 1.00 22.21 O ATOM 565 CB ALA A 44 4.231 4.872 0.847 1.00 3.42 C ATOM 0 H ALA A 44 5.982 5.726 2.348 1.00 62.24 H new ATOM 0 HA ALA A 44 3.191 5.600 2.568 1.00 4.54 H new ATOM 0 HB1 ALA A 44 3.339 4.448 0.385 1.00 3.42 H new ATOM 0 HB2 ALA A 44 4.403 5.874 0.453 1.00 3.42 H new ATOM 0 HB3 ALA A 44 5.091 4.241 0.622 1.00 3.42 H new TER 571 ALA A 44