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 Set 1.1: A 39 ASN : amide:sc= -0.681 K(o=-0.3,f=-5.6!) USER MOD Set 1.2: A 42 LYS NZ :NH3+ -146:sc= 0.381 (180deg=0) USER MOD Single : A 1 TRP N :NH3+ -165:sc= 0.845 (180deg=0.331) USER MOD Single : A 6 SER OG : rot -52:sc= 0.667 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 13 ASN : amide:sc= -0.0913 X(o=-0.091,f=-0.2) 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= -0.527 K(o=-0.53,f=-2.7!) 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= -0.298 K(o=-0.3,f=-1.7!) USER MOD Single : A 29 ASN : amide:sc= -0.174 X(o=-0.17,f=-0.17) USER MOD Single : A 33 THR OG1 : rot -170:sc= 0.109 USER MOD Single : A 35 ASN : amide:sc= -0.986 X(o=-0.99,f=-0.79) USER MOD Single : A 37 ASN :FLIP amide:sc= -0.432! F(o=-1.2,f=-0.43!) USER MOD Single : A 43 THR OG1 : rot 96:sc= 0.955 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.759 -0.539 0.404 1.00 65.23 N ATOM 2 CA TRP A 1 2.655 -0.518 -0.747 1.00 42.02 C ATOM 3 C TRP A 1 3.305 0.852 -0.906 1.00 54.34 C ATOM 4 O TRP A 1 2.621 1.875 -0.931 1.00 33.31 O ATOM 5 CB TRP A 1 1.892 -0.885 -2.021 1.00 34.24 C ATOM 6 CG TRP A 1 0.826 0.105 -2.381 1.00 11.33 C ATOM 7 CD1 TRP A 1 -0.301 0.394 -1.664 1.00 65.25 C ATOM 8 CD2 TRP A 1 0.787 0.936 -3.546 1.00 75.12 C ATOM 9 NE1 TRP A 1 -1.038 1.354 -2.315 1.00 21.23 N ATOM 10 CE2 TRP A 1 -0.392 1.704 -3.471 1.00 32.41 C ATOM 11 CE3 TRP A 1 1.633 1.107 -4.645 1.00 11.42 C ATOM 12 CZ2 TRP A 1 -0.743 2.626 -4.453 1.00 75.31 C ATOM 13 CZ3 TRP A 1 1.283 2.023 -5.619 1.00 34.21 C ATOM 14 CH2 TRP A 1 0.104 2.773 -5.518 1.00 15.12 C ATOM 0 H1 TRP A 1 1.528 -1.524 0.646 1.00 65.23 H new ATOM 0 H2 TRP A 1 2.224 -0.083 1.215 1.00 65.23 H new ATOM 0 H3 TRP A 1 0.885 -0.025 0.173 1.00 65.23 H new ATOM 0 HA TRP A 1 3.440 -1.255 -0.578 1.00 42.02 H new ATOM 0 HB2 TRP A 1 2.597 -0.965 -2.848 1.00 34.24 H new ATOM 0 HB3 TRP A 1 1.437 -1.867 -1.893 1.00 34.24 H new ATOM 0 HD1 TRP A 1 -0.572 -0.064 -0.725 1.00 65.25 H new ATOM 0 HE1 TRP A 1 -1.923 1.743 -1.990 1.00 21.23 H new ATOM 0 HE3 TRP A 1 2.544 0.534 -4.732 1.00 11.42 H new ATOM 0 HZ2 TRP A 1 -1.652 3.205 -4.377 1.00 75.31 H new ATOM 0 HZ3 TRP A 1 1.930 2.163 -6.473 1.00 34.21 H new ATOM 0 HH2 TRP A 1 -0.141 3.481 -6.296 1.00 15.12 H new ATOM 25 N GLY A 2 4.630 0.866 -1.014 1.00 72.24 N ATOM 26 CA GLY A 2 5.349 2.117 -1.170 1.00 73.20 C ATOM 27 C GLY A 2 6.392 2.053 -2.267 1.00 44.24 C ATOM 28 O GLY A 2 7.452 1.450 -2.093 1.00 12.22 O ATOM 0 H GLY A 2 5.218 0.033 -0.996 1.00 72.24 H new ATOM 0 HA2 GLY A 2 4.640 2.914 -1.393 1.00 73.20 H new ATOM 0 HA3 GLY A 2 5.833 2.375 -0.228 1.00 73.20 H new ATOM 32 N CYS A 3 6.093 2.675 -3.403 1.00 4.21 N ATOM 33 CA CYS A 3 7.012 2.686 -4.535 1.00 23.53 C ATOM 34 C CYS A 3 6.954 4.021 -5.271 1.00 0.15 C ATOM 35 O CYS A 3 5.909 4.409 -5.793 1.00 1.51 O ATOM 36 CB CYS A 3 6.680 1.545 -5.499 1.00 21.24 C ATOM 37 SG CYS A 3 8.107 0.500 -5.934 1.00 24.21 S ATOM 0 H CYS A 3 5.221 3.178 -3.564 1.00 4.21 H new ATOM 0 HA CYS A 3 8.023 2.547 -4.151 1.00 23.53 H new ATOM 0 HB2 CYS A 3 5.908 0.919 -5.052 1.00 21.24 H new ATOM 0 HB3 CYS A 3 6.260 1.966 -6.412 1.00 21.24 H new ATOM 42 N VAL A 4 8.084 4.720 -5.308 1.00 23.24 N ATOM 43 CA VAL A 4 8.163 6.011 -5.980 1.00 41.02 C ATOM 44 C VAL A 4 9.223 5.996 -7.076 1.00 1.22 C ATOM 45 O VAL A 4 10.234 5.302 -6.967 1.00 63.14 O ATOM 46 CB VAL A 4 8.484 7.143 -4.986 1.00 52.02 C ATOM 47 CG1 VAL A 4 9.859 6.938 -4.369 1.00 13.03 C ATOM 48 CG2 VAL A 4 8.396 8.497 -5.674 1.00 72.35 C ATOM 0 H VAL A 4 8.958 4.413 -4.880 1.00 23.24 H new ATOM 0 HA VAL A 4 7.186 6.196 -6.426 1.00 41.02 H new ATOM 0 HB VAL A 4 7.745 7.119 -4.185 1.00 52.02 H new ATOM 0 HG11 VAL A 4 10.068 7.747 -3.670 1.00 13.03 H new ATOM 0 HG12 VAL A 4 9.882 5.986 -3.839 1.00 13.03 H new ATOM 0 HG13 VAL A 4 10.614 6.934 -5.155 1.00 13.03 H new ATOM 0 HG21 VAL A 4 8.626 9.285 -4.957 1.00 72.35 H new ATOM 0 HG22 VAL A 4 9.111 8.535 -6.496 1.00 72.35 H new ATOM 0 HG23 VAL A 4 7.388 8.643 -6.063 1.00 72.35 H new ATOM 58 N CYS A 5 8.986 6.767 -8.132 1.00 14.23 N ATOM 59 CA CYS A 5 9.919 6.844 -9.249 1.00 22.13 C ATOM 60 C CYS A 5 10.069 8.283 -9.734 1.00 62.35 C ATOM 61 O CYS A 5 9.096 9.035 -9.789 1.00 5.00 O ATOM 62 CB CYS A 5 9.446 5.953 -10.399 1.00 34.45 C ATOM 63 SG CYS A 5 9.066 4.241 -9.904 1.00 73.25 S ATOM 0 H CYS A 5 8.154 7.348 -8.237 1.00 14.23 H new ATOM 0 HA CYS A 5 10.891 6.493 -8.903 1.00 22.13 H new ATOM 0 HB2 CYS A 5 8.557 6.397 -10.846 1.00 34.45 H new ATOM 0 HB3 CYS A 5 10.216 5.935 -11.171 1.00 34.45 H new ATOM 68 N SER A 6 11.295 8.658 -10.087 1.00 32.25 N ATOM 69 CA SER A 6 11.574 10.007 -10.564 1.00 74.05 C ATOM 70 C SER A 6 11.308 10.118 -12.063 1.00 3.22 C ATOM 71 O SER A 6 12.179 10.527 -12.830 1.00 72.32 O ATOM 72 CB SER A 6 13.024 10.388 -10.262 1.00 41.32 C ATOM 73 OG SER A 6 13.324 11.683 -10.754 1.00 61.00 O ATOM 0 H SER A 6 12.110 8.046 -10.051 1.00 32.25 H new ATOM 0 HA SER A 6 10.909 10.696 -10.042 1.00 74.05 H new ATOM 0 HB2 SER A 6 13.195 10.356 -9.186 1.00 41.32 H new ATOM 0 HB3 SER A 6 13.697 9.659 -10.714 1.00 41.32 H new ATOM 0 HG SER A 6 13.071 11.741 -11.699 1.00 61.00 H new ATOM 79 N GLY A 7 10.098 9.751 -12.472 1.00 74.10 N ATOM 80 CA GLY A 7 9.738 9.816 -13.876 1.00 52.14 C ATOM 81 C GLY A 7 8.245 9.674 -14.100 1.00 23.12 C ATOM 82 O GLY A 7 7.478 10.594 -13.816 1.00 70.34 O ATOM 0 H GLY A 7 9.360 9.410 -11.856 1.00 74.10 H new ATOM 0 HA2 GLY A 7 10.076 10.766 -14.291 1.00 52.14 H new ATOM 0 HA3 GLY A 7 10.260 9.028 -14.418 1.00 52.14 H new ATOM 86 N SER A 8 7.832 8.518 -14.611 1.00 5.50 N ATOM 87 CA SER A 8 6.422 8.261 -14.878 1.00 2.03 C ATOM 88 C SER A 8 5.866 7.223 -13.907 1.00 44.22 C ATOM 89 O SER A 8 6.600 6.660 -13.094 1.00 71.32 O ATOM 90 CB SER A 8 6.233 7.782 -16.318 1.00 70.32 C ATOM 91 OG SER A 8 5.772 8.833 -17.149 1.00 35.20 O ATOM 0 H SER A 8 8.454 7.745 -14.848 1.00 5.50 H new ATOM 0 HA SER A 8 5.875 9.193 -14.738 1.00 2.03 H new ATOM 0 HB2 SER A 8 7.177 7.397 -16.703 1.00 70.32 H new ATOM 0 HB3 SER A 8 5.520 6.958 -16.340 1.00 70.32 H new ATOM 0 HG SER A 8 5.661 8.501 -18.064 1.00 35.20 H new ATOM 97 N THR A 9 4.563 6.975 -13.998 1.00 44.12 N ATOM 98 CA THR A 9 3.907 6.007 -13.129 1.00 23.22 C ATOM 99 C THR A 9 4.159 4.581 -13.605 1.00 72.24 C ATOM 100 O THR A 9 4.149 3.640 -12.812 1.00 3.31 O ATOM 101 CB THR A 9 2.388 6.252 -13.060 1.00 3.52 C ATOM 102 OG1 THR A 9 1.862 6.443 -14.378 1.00 24.30 O ATOM 103 CG2 THR A 9 2.075 7.470 -12.203 1.00 24.11 C ATOM 0 H THR A 9 3.941 7.432 -14.665 1.00 44.12 H new ATOM 0 HA THR A 9 4.334 6.136 -12.134 1.00 23.22 H new ATOM 0 HB THR A 9 1.922 5.378 -12.606 1.00 3.52 H new ATOM 0 HG1 THR A 9 0.896 6.596 -14.325 1.00 24.30 H new ATOM 0 HG21 THR A 9 0.996 7.623 -12.169 1.00 24.11 H new ATOM 0 HG22 THR A 9 2.451 7.310 -11.192 1.00 24.11 H new ATOM 0 HG23 THR A 9 2.553 8.350 -12.633 1.00 24.11 H new ATOM 111 N ALA A 10 4.384 4.428 -14.906 1.00 63.22 N ATOM 112 CA ALA A 10 4.641 3.116 -15.488 1.00 3.22 C ATOM 113 C ALA A 10 5.965 2.545 -14.991 1.00 42.32 C ATOM 114 O ALA A 10 6.098 1.337 -14.796 1.00 73.13 O ATOM 115 CB ALA A 10 4.638 3.203 -17.007 1.00 22.32 C ATOM 0 H ALA A 10 4.394 5.196 -15.577 1.00 63.22 H new ATOM 0 HA ALA A 10 3.844 2.443 -15.172 1.00 3.22 H new ATOM 0 HB1 ALA A 10 4.831 2.216 -17.428 1.00 22.32 H new ATOM 0 HB2 ALA A 10 3.667 3.560 -17.349 1.00 22.32 H new ATOM 0 HB3 ALA A 10 5.414 3.895 -17.333 1.00 22.32 H new ATOM 121 N VAL A 11 6.944 3.422 -14.789 1.00 33.12 N ATOM 122 CA VAL A 11 8.258 3.005 -14.314 1.00 72.14 C ATOM 123 C VAL A 11 8.272 2.854 -12.797 1.00 60.35 C ATOM 124 O VAL A 11 9.029 2.052 -12.250 1.00 54.15 O ATOM 125 CB VAL A 11 9.349 4.009 -14.729 1.00 42.45 C ATOM 126 CG1 VAL A 11 9.021 5.400 -14.208 1.00 2.11 C ATOM 127 CG2 VAL A 11 10.712 3.552 -14.231 1.00 35.41 C ATOM 0 H VAL A 11 6.852 4.425 -14.947 1.00 33.12 H new ATOM 0 HA VAL A 11 8.469 2.040 -14.774 1.00 72.14 H new ATOM 0 HB VAL A 11 9.382 4.053 -15.818 1.00 42.45 H new ATOM 0 HG11 VAL A 11 9.803 6.096 -14.511 1.00 2.11 H new ATOM 0 HG12 VAL A 11 8.066 5.727 -14.619 1.00 2.11 H new ATOM 0 HG13 VAL A 11 8.959 5.376 -13.120 1.00 2.11 H new ATOM 0 HG21 VAL A 11 11.471 4.274 -14.534 1.00 35.41 H new ATOM 0 HG22 VAL A 11 10.696 3.477 -13.144 1.00 35.41 H new ATOM 0 HG23 VAL A 11 10.947 2.577 -14.658 1.00 35.41 H new ATOM 137 N ALA A 12 7.430 3.629 -12.123 1.00 54.51 N ATOM 138 CA ALA A 12 7.343 3.580 -10.669 1.00 2.21 C ATOM 139 C ALA A 12 6.891 2.204 -10.192 1.00 53.22 C ATOM 140 O ALA A 12 7.485 1.625 -9.284 1.00 43.22 O ATOM 141 CB ALA A 12 6.395 4.656 -10.160 1.00 33.51 C ATOM 0 H ALA A 12 6.798 4.299 -12.561 1.00 54.51 H new ATOM 0 HA ALA A 12 8.337 3.767 -10.264 1.00 2.21 H new ATOM 0 HB1 ALA A 12 6.340 4.608 -9.072 1.00 33.51 H new ATOM 0 HB2 ALA A 12 6.763 5.637 -10.461 1.00 33.51 H new ATOM 0 HB3 ALA A 12 5.403 4.495 -10.581 1.00 33.51 H new ATOM 146 N ASN A 13 5.834 1.687 -10.811 1.00 21.24 N ATOM 147 CA ASN A 13 5.301 0.379 -10.448 1.00 21.41 C ATOM 148 C ASN A 13 6.147 -0.739 -11.050 1.00 30.42 C ATOM 149 O ASN A 13 6.194 -1.850 -10.521 1.00 11.24 O ATOM 150 CB ASN A 13 3.851 0.247 -10.919 1.00 65.23 C ATOM 151 CG ASN A 13 3.752 -0.103 -12.392 1.00 11.14 C ATOM 152 OD1 ASN A 13 3.602 -1.270 -12.755 1.00 43.41 O ATOM 153 ND2 ASN A 13 3.835 0.909 -13.247 1.00 10.40 N ATOM 0 H ASN A 13 5.330 2.153 -11.565 1.00 21.24 H new ATOM 0 HA ASN A 13 5.332 0.290 -9.362 1.00 21.41 H new ATOM 0 HB2 ASN A 13 3.349 -0.521 -10.331 1.00 65.23 H new ATOM 0 HB3 ASN A 13 3.325 1.184 -10.735 1.00 65.23 H new ATOM 0 HD21 ASN A 13 3.774 0.735 -14.250 1.00 10.40 H new ATOM 0 HD22 ASN A 13 3.959 1.860 -12.901 1.00 10.40 H new ATOM 160 N SER A 14 6.814 -0.437 -12.159 1.00 24.51 N ATOM 161 CA SER A 14 7.656 -1.417 -12.835 1.00 64.41 C ATOM 162 C SER A 14 8.656 -2.037 -11.863 1.00 72.53 C ATOM 163 O SER A 14 8.898 -3.245 -11.890 1.00 44.52 O ATOM 164 CB SER A 14 8.400 -0.764 -14.001 1.00 40.24 C ATOM 165 OG SER A 14 9.405 -1.623 -14.511 1.00 71.22 O ATOM 0 H SER A 14 6.788 0.478 -12.608 1.00 24.51 H new ATOM 0 HA SER A 14 7.012 -2.207 -13.221 1.00 64.41 H new ATOM 0 HB2 SER A 14 7.694 -0.515 -14.793 1.00 40.24 H new ATOM 0 HB3 SER A 14 8.851 0.172 -13.670 1.00 40.24 H new ATOM 0 HG SER A 14 9.864 -1.183 -15.256 1.00 71.22 H new ATOM 171 N HIS A 15 9.233 -1.202 -11.005 1.00 64.53 N ATOM 172 CA HIS A 15 10.207 -1.668 -10.024 1.00 12.44 C ATOM 173 C HIS A 15 9.519 -2.058 -8.719 1.00 74.52 C ATOM 174 O HIS A 15 9.581 -3.212 -8.295 1.00 53.40 O ATOM 175 CB HIS A 15 11.252 -0.584 -9.757 1.00 51.24 C ATOM 176 CG HIS A 15 12.538 -0.799 -10.494 1.00 4.43 C ATOM 177 ND1 HIS A 15 12.778 -0.293 -11.754 1.00 74.21 N ATOM 178 CD2 HIS A 15 13.660 -1.468 -10.139 1.00 3.40 C ATOM 179 CE1 HIS A 15 13.990 -0.644 -12.144 1.00 4.44 C ATOM 180 NE2 HIS A 15 14.547 -1.357 -11.181 1.00 44.53 N ATOM 0 H HIS A 15 9.043 -0.200 -10.969 1.00 64.53 H new ATOM 0 HA HIS A 15 10.703 -2.549 -10.431 1.00 12.44 H new ATOM 0 HB2 HIS A 15 10.839 0.385 -10.038 1.00 51.24 H new ATOM 0 HB3 HIS A 15 11.458 -0.544 -8.687 1.00 51.24 H new ATOM 0 HD2 HIS A 15 13.826 -1.992 -9.209 1.00 3.40 H new ATOM 0 HE1 HIS A 15 14.448 -0.391 -13.089 1.00 4.44 H new ATOM 0 HE2 HIS A 15 15.484 -1.760 -11.207 1.00 44.53 H new ATOM 188 N ASN A 16 8.864 -1.090 -8.088 1.00 13.53 N ATOM 189 CA ASN A 16 8.165 -1.332 -6.831 1.00 20.52 C ATOM 190 C ASN A 16 9.085 -2.008 -5.819 1.00 22.32 C ATOM 191 O ASN A 16 10.294 -2.104 -6.030 1.00 53.14 O ATOM 192 CB ASN A 16 6.928 -2.200 -7.070 1.00 55.35 C ATOM 193 CG ASN A 16 5.759 -1.796 -6.192 1.00 4.41 C ATOM 194 OD1 ASN A 16 5.577 -2.330 -5.098 1.00 4.23 O ATOM 195 ND2 ASN A 16 4.961 -0.848 -6.669 1.00 12.34 N ATOM 0 H ASN A 16 8.802 -0.130 -8.426 1.00 13.53 H new ATOM 0 HA ASN A 16 7.853 -0.369 -6.427 1.00 20.52 H new ATOM 0 HB2 ASN A 16 6.634 -2.128 -8.117 1.00 55.35 H new ATOM 0 HB3 ASN A 16 7.178 -3.244 -6.880 1.00 55.35 H new ATOM 0 HD21 ASN A 16 4.159 -0.534 -6.123 1.00 12.34 H new ATOM 0 HD22 ASN A 16 5.150 -0.433 -7.581 1.00 12.34 H new ATOM 201 N ALA A 17 8.504 -2.476 -4.719 1.00 70.20 N ATOM 202 CA ALA A 17 9.271 -3.145 -3.675 1.00 74.55 C ATOM 203 C ALA A 17 8.364 -3.983 -2.780 1.00 62.31 C ATOM 204 O ALA A 17 8.505 -5.203 -2.705 1.00 61.21 O ATOM 205 CB ALA A 17 10.037 -2.125 -2.847 1.00 21.21 C ATOM 0 H ALA A 17 7.505 -2.404 -4.528 1.00 70.20 H new ATOM 0 HA ALA A 17 9.984 -3.815 -4.155 1.00 74.55 H new ATOM 0 HB1 ALA A 17 10.605 -2.639 -2.071 1.00 21.21 H new ATOM 0 HB2 ALA A 17 10.721 -1.573 -3.492 1.00 21.21 H new ATOM 0 HB3 ALA A 17 9.335 -1.432 -2.384 1.00 21.21 H new ATOM 211 N GLY A 18 7.433 -3.320 -2.101 1.00 41.33 N ATOM 212 CA GLY A 18 6.518 -4.020 -1.219 1.00 51.21 C ATOM 213 C GLY A 18 6.112 -3.183 -0.022 1.00 40.12 C ATOM 214 O GLY A 18 6.709 -2.146 0.268 1.00 12.12 O ATOM 0 H GLY A 18 7.296 -2.310 -2.146 1.00 41.33 H new ATOM 0 HA2 GLY A 18 5.627 -4.306 -1.778 1.00 51.21 H new ATOM 0 HA3 GLY A 18 6.986 -4.941 -0.872 1.00 51.21 H new ATOM 218 N PRO A 19 5.072 -3.634 0.695 1.00 41.01 N ATOM 219 CA PRO A 19 4.563 -2.934 1.878 1.00 41.42 C ATOM 220 C PRO A 19 5.531 -3.004 3.054 1.00 12.12 C ATOM 221 O PRO A 19 5.479 -2.176 3.963 1.00 50.20 O ATOM 222 CB PRO A 19 3.269 -3.683 2.204 1.00 21.23 C ATOM 223 CG PRO A 19 3.467 -5.046 1.636 1.00 52.15 C ATOM 224 CD PRO A 19 4.314 -4.863 0.406 1.00 14.35 C ATOM 0 HA PRO A 19 4.420 -1.870 1.692 1.00 41.42 H new ATOM 0 HB2 PRO A 19 3.095 -3.724 3.279 1.00 21.23 H new ATOM 0 HB3 PRO A 19 2.404 -3.191 1.760 1.00 21.23 H new ATOM 0 HG2 PRO A 19 3.959 -5.701 2.355 1.00 52.15 H new ATOM 0 HG3 PRO A 19 2.512 -5.508 1.387 1.00 52.15 H new ATOM 0 HD2 PRO A 19 4.975 -5.714 0.243 1.00 14.35 H new ATOM 0 HD3 PRO A 19 3.703 -4.757 -0.491 1.00 14.35 H new ATOM 232 N ALA A 20 6.413 -3.998 3.030 1.00 10.42 N ATOM 233 CA ALA A 20 7.394 -4.174 4.094 1.00 60.03 C ATOM 234 C ALA A 20 8.776 -3.708 3.648 1.00 21.54 C ATOM 235 O ALA A 20 9.793 -4.152 4.183 1.00 41.44 O ATOM 236 CB ALA A 20 7.441 -5.630 4.532 1.00 63.30 C ATOM 0 H ALA A 20 6.468 -4.693 2.286 1.00 10.42 H new ATOM 0 HA ALA A 20 7.089 -3.561 4.942 1.00 60.03 H new ATOM 0 HB1 ALA A 20 8.178 -5.747 5.327 1.00 63.30 H new ATOM 0 HB2 ALA A 20 6.460 -5.931 4.899 1.00 63.30 H new ATOM 0 HB3 ALA A 20 7.719 -6.256 3.684 1.00 63.30 H new ATOM 242 N TYR A 21 8.806 -2.814 2.667 1.00 10.31 N ATOM 243 CA TYR A 21 10.064 -2.291 2.148 1.00 40.52 C ATOM 244 C TYR A 21 9.895 -0.858 1.651 1.00 13.02 C ATOM 245 O TYR A 21 8.778 -0.345 1.566 1.00 23.42 O ATOM 246 CB TYR A 21 10.580 -3.178 1.014 1.00 41.33 C ATOM 247 CG TYR A 21 10.704 -4.636 1.394 1.00 5.21 C ATOM 248 CD1 TYR A 21 9.700 -5.543 1.082 1.00 73.41 C ATOM 249 CD2 TYR A 21 11.826 -5.106 2.066 1.00 12.45 C ATOM 250 CE1 TYR A 21 9.809 -6.876 1.428 1.00 34.51 C ATOM 251 CE2 TYR A 21 11.944 -6.437 2.415 1.00 32.02 C ATOM 252 CZ TYR A 21 10.933 -7.318 2.094 1.00 34.41 C ATOM 253 OH TYR A 21 11.046 -8.645 2.441 1.00 32.21 O ATOM 0 H TYR A 21 7.974 -2.436 2.215 1.00 10.31 H new ATOM 0 HA TYR A 21 10.791 -2.291 2.960 1.00 40.52 H new ATOM 0 HB2 TYR A 21 9.908 -3.090 0.160 1.00 41.33 H new ATOM 0 HB3 TYR A 21 11.554 -2.811 0.692 1.00 41.33 H new ATOM 0 HD1 TYR A 21 8.819 -5.201 0.560 1.00 73.41 H new ATOM 0 HD2 TYR A 21 12.619 -4.419 2.320 1.00 12.45 H new ATOM 0 HE1 TYR A 21 9.018 -7.568 1.178 1.00 34.51 H new ATOM 0 HE2 TYR A 21 12.823 -6.786 2.936 1.00 32.02 H new ATOM 0 HH TYR A 21 11.898 -8.791 2.903 1.00 32.21 H new ATOM 263 N CYS A 22 11.011 -0.217 1.323 1.00 3.44 N ATOM 264 CA CYS A 22 10.990 1.157 0.835 1.00 74.33 C ATOM 265 C CYS A 22 12.050 1.368 -0.242 1.00 60.32 C ATOM 266 O CYS A 22 13.203 0.967 -0.081 1.00 11.24 O ATOM 267 CB CYS A 22 11.218 2.135 1.989 1.00 73.30 C ATOM 268 SG CYS A 22 9.820 2.251 3.152 1.00 43.21 S ATOM 0 H CYS A 22 11.943 -0.627 1.386 1.00 3.44 H new ATOM 0 HA CYS A 22 10.010 1.345 0.397 1.00 74.33 H new ATOM 0 HB2 CYS A 22 12.109 1.831 2.538 1.00 73.30 H new ATOM 0 HB3 CYS A 22 11.418 3.125 1.578 1.00 73.30 H new ATOM 273 N VAL A 23 11.651 2.000 -1.342 1.00 25.43 N ATOM 274 CA VAL A 23 12.567 2.265 -2.445 1.00 12.50 C ATOM 275 C VAL A 23 12.385 3.681 -2.981 1.00 3.24 C ATOM 276 O VAL A 23 11.263 4.170 -3.106 1.00 22.31 O ATOM 277 CB VAL A 23 12.364 1.263 -3.596 1.00 61.25 C ATOM 278 CG1 VAL A 23 13.308 1.574 -4.748 1.00 53.12 C ATOM 279 CG2 VAL A 23 12.564 -0.162 -3.103 1.00 30.21 C ATOM 0 H VAL A 23 10.700 2.338 -1.493 1.00 25.43 H new ATOM 0 HA VAL A 23 13.577 2.155 -2.051 1.00 12.50 H new ATOM 0 HB VAL A 23 11.341 1.357 -3.960 1.00 61.25 H new ATOM 0 HG11 VAL A 23 13.150 0.855 -5.552 1.00 53.12 H new ATOM 0 HG12 VAL A 23 13.112 2.581 -5.117 1.00 53.12 H new ATOM 0 HG13 VAL A 23 14.339 1.509 -4.401 1.00 53.12 H new ATOM 0 HG21 VAL A 23 12.417 -0.857 -3.930 1.00 30.21 H new ATOM 0 HG22 VAL A 23 13.575 -0.273 -2.711 1.00 30.21 H new ATOM 0 HG23 VAL A 23 11.844 -0.379 -2.314 1.00 30.21 H new ATOM 289 N GLY A 24 13.499 4.336 -3.296 1.00 53.13 N ATOM 290 CA GLY A 24 13.441 5.690 -3.816 1.00 10.05 C ATOM 291 C GLY A 24 14.287 5.870 -5.060 1.00 42.21 C ATOM 292 O GLY A 24 15.507 6.014 -4.974 1.00 40.24 O ATOM 0 H GLY A 24 14.440 3.953 -3.200 1.00 53.13 H new ATOM 0 HA2 GLY A 24 12.406 5.944 -4.044 1.00 10.05 H new ATOM 0 HA3 GLY A 24 13.778 6.386 -3.048 1.00 10.05 H new ATOM 296 N TYR A 25 13.640 5.861 -6.220 1.00 70.30 N ATOM 297 CA TYR A 25 14.342 6.020 -7.488 1.00 54.12 C ATOM 298 C TYR A 25 14.782 7.467 -7.689 1.00 54.02 C ATOM 299 O TYR A 25 13.953 8.370 -7.809 1.00 73.35 O ATOM 300 CB TYR A 25 13.447 5.582 -8.649 1.00 31.53 C ATOM 301 CG TYR A 25 14.213 5.020 -9.825 1.00 30.50 C ATOM 302 CD1 TYR A 25 14.683 3.712 -9.812 1.00 3.02 C ATOM 303 CD2 TYR A 25 14.467 5.796 -10.949 1.00 23.23 C ATOM 304 CE1 TYR A 25 15.384 3.194 -10.884 1.00 3.32 C ATOM 305 CE2 TYR A 25 15.166 5.286 -12.026 1.00 1.02 C ATOM 306 CZ TYR A 25 15.623 3.985 -11.989 1.00 33.04 C ATOM 307 OH TYR A 25 16.320 3.474 -13.059 1.00 24.11 O ATOM 0 H TYR A 25 12.630 5.745 -6.308 1.00 70.30 H new ATOM 0 HA TYR A 25 15.230 5.389 -7.464 1.00 54.12 H new ATOM 0 HB2 TYR A 25 12.744 4.830 -8.291 1.00 31.53 H new ATOM 0 HB3 TYR A 25 12.858 6.435 -8.984 1.00 31.53 H new ATOM 0 HD1 TYR A 25 14.497 3.090 -8.949 1.00 3.02 H new ATOM 0 HD2 TYR A 25 14.112 6.815 -10.981 1.00 23.23 H new ATOM 0 HE1 TYR A 25 15.743 2.176 -10.857 1.00 3.32 H new ATOM 0 HE2 TYR A 25 15.354 5.903 -12.892 1.00 1.02 H new ATOM 0 HH TYR A 25 16.401 4.160 -13.755 1.00 24.11 H new ATOM 317 N CYS A 26 16.093 7.680 -7.725 1.00 53.22 N ATOM 318 CA CYS A 26 16.646 9.016 -7.912 1.00 11.03 C ATOM 319 C CYS A 26 18.162 8.959 -8.074 1.00 42.03 C ATOM 320 O CYS A 26 18.901 9.616 -7.342 1.00 52.32 O ATOM 321 CB CYS A 26 16.283 9.912 -6.726 1.00 35.54 C ATOM 322 SG CYS A 26 16.596 9.154 -5.099 1.00 3.43 S ATOM 0 H CYS A 26 16.793 6.944 -7.627 1.00 53.22 H new ATOM 0 HA CYS A 26 16.216 9.436 -8.821 1.00 11.03 H new ATOM 0 HB2 CYS A 26 16.851 10.840 -6.798 1.00 35.54 H new ATOM 0 HB3 CYS A 26 15.228 10.178 -6.794 1.00 35.54 H new ATOM 327 N GLY A 27 18.619 8.168 -9.040 1.00 61.24 N ATOM 328 CA GLY A 27 20.044 8.039 -9.282 1.00 42.42 C ATOM 329 C GLY A 27 20.490 8.780 -10.527 1.00 61.13 C ATOM 330 O GLY A 27 21.194 8.224 -11.369 1.00 43.21 O ATOM 0 H GLY A 27 18.027 7.614 -9.659 1.00 61.24 H new ATOM 0 HA2 GLY A 27 20.592 8.420 -8.420 1.00 42.42 H new ATOM 0 HA3 GLY A 27 20.299 6.984 -9.380 1.00 42.42 H new ATOM 334 N ASN A 28 20.078 10.038 -10.645 1.00 74.24 N ATOM 335 CA ASN A 28 20.437 10.855 -11.798 1.00 43.15 C ATOM 336 C ASN A 28 20.125 12.326 -11.541 1.00 53.14 C ATOM 337 O ASN A 28 19.792 13.070 -12.463 1.00 15.45 O ATOM 338 CB ASN A 28 19.691 10.374 -13.044 1.00 74.40 C ATOM 339 CG ASN A 28 20.274 10.941 -14.324 1.00 11.45 C ATOM 340 OD1 ASN A 28 21.441 11.329 -14.368 1.00 4.31 O ATOM 341 ND2 ASN A 28 19.461 10.993 -15.372 1.00 70.13 N ATOM 0 H ASN A 28 19.495 10.514 -9.956 1.00 74.24 H new ATOM 0 HA ASN A 28 21.509 10.753 -11.964 1.00 43.15 H new ATOM 0 HB2 ASN A 28 19.723 9.285 -13.085 1.00 74.40 H new ATOM 0 HB3 ASN A 28 18.642 10.660 -12.968 1.00 74.40 H new ATOM 0 HD21 ASN A 28 19.797 11.366 -16.260 1.00 70.13 H new ATOM 0 HD22 ASN A 28 18.501 10.660 -15.289 1.00 70.13 H new ATOM 348 N ASN A 29 20.235 12.738 -10.283 1.00 25.35 N ATOM 349 CA ASN A 29 19.965 14.120 -9.904 1.00 32.23 C ATOM 350 C ASN A 29 20.884 14.563 -8.770 1.00 3.12 C ATOM 351 O ASN A 29 21.545 15.597 -8.860 1.00 55.32 O ATOM 352 CB ASN A 29 18.503 14.278 -9.481 1.00 72.30 C ATOM 353 CG ASN A 29 17.543 14.104 -10.642 1.00 62.24 C ATOM 354 OD1 ASN A 29 17.350 15.018 -11.444 1.00 74.32 O ATOM 355 ND2 ASN A 29 16.937 12.926 -10.737 1.00 52.33 N ATOM 0 H ASN A 29 20.509 12.134 -9.508 1.00 25.35 H new ATOM 0 HA ASN A 29 20.156 14.752 -10.771 1.00 32.23 H new ATOM 0 HB2 ASN A 29 18.270 13.546 -8.708 1.00 72.30 H new ATOM 0 HB3 ASN A 29 18.360 15.264 -9.040 1.00 72.30 H new ATOM 0 HD21 ASN A 29 16.281 12.750 -11.498 1.00 52.33 H new ATOM 0 HD22 ASN A 29 17.128 12.197 -10.049 1.00 52.33 H new ATOM 362 N GLY A 30 20.922 13.772 -7.702 1.00 22.21 N ATOM 363 CA GLY A 30 21.764 14.099 -6.566 1.00 31.22 C ATOM 364 C GLY A 30 21.497 13.205 -5.371 1.00 3.54 C ATOM 365 O GLY A 30 20.800 12.197 -5.483 1.00 65.12 O ATOM 0 H GLY A 30 20.385 12.911 -7.603 1.00 22.21 H new ATOM 0 HA2 GLY A 30 22.811 14.010 -6.856 1.00 31.22 H new ATOM 0 HA3 GLY A 30 21.599 15.138 -6.282 1.00 31.22 H new ATOM 369 N VAL A 31 22.055 13.575 -4.222 1.00 34.24 N ATOM 370 CA VAL A 31 21.874 12.799 -3.000 1.00 50.33 C ATOM 371 C VAL A 31 20.567 13.165 -2.306 1.00 20.35 C ATOM 372 O VAL A 31 19.840 12.293 -1.829 1.00 11.10 O ATOM 373 CB VAL A 31 23.042 13.016 -2.020 1.00 11.21 C ATOM 374 CG1 VAL A 31 22.834 12.201 -0.753 1.00 21.42 C ATOM 375 CG2 VAL A 31 24.365 12.661 -2.681 1.00 40.22 C ATOM 0 H VAL A 31 22.636 14.406 -4.112 1.00 34.24 H new ATOM 0 HA VAL A 31 21.845 11.749 -3.292 1.00 50.33 H new ATOM 0 HB VAL A 31 23.071 14.070 -1.745 1.00 11.21 H new ATOM 0 HG11 VAL A 31 23.669 12.367 -0.072 1.00 21.42 H new ATOM 0 HG12 VAL A 31 21.906 12.509 -0.271 1.00 21.42 H new ATOM 0 HG13 VAL A 31 22.777 11.142 -1.007 1.00 21.42 H new ATOM 0 HG21 VAL A 31 25.179 12.820 -1.974 1.00 40.22 H new ATOM 0 HG22 VAL A 31 24.350 11.615 -2.987 1.00 40.22 H new ATOM 0 HG23 VAL A 31 24.516 13.293 -3.556 1.00 40.22 H new ATOM 385 N VAL A 32 20.274 14.460 -2.252 1.00 12.12 N ATOM 386 CA VAL A 32 19.053 14.942 -1.617 1.00 21.14 C ATOM 387 C VAL A 32 17.823 14.255 -2.199 1.00 13.13 C ATOM 388 O VAL A 32 17.007 13.693 -1.467 1.00 54.25 O ATOM 389 CB VAL A 32 18.901 16.466 -1.777 1.00 52.21 C ATOM 390 CG1 VAL A 32 17.647 16.955 -1.068 1.00 2.31 C ATOM 391 CG2 VAL A 32 20.135 17.183 -1.251 1.00 21.22 C ATOM 0 H VAL A 32 20.866 15.195 -2.640 1.00 12.12 H new ATOM 0 HA VAL A 32 19.132 14.702 -0.557 1.00 21.14 H new ATOM 0 HB VAL A 32 18.802 16.694 -2.838 1.00 52.21 H new ATOM 0 HG11 VAL A 32 17.556 18.034 -1.192 1.00 2.31 H new ATOM 0 HG12 VAL A 32 16.772 16.466 -1.497 1.00 2.31 H new ATOM 0 HG13 VAL A 32 17.713 16.716 -0.007 1.00 2.31 H new ATOM 0 HG21 VAL A 32 20.010 18.259 -1.372 1.00 21.22 H new ATOM 0 HG22 VAL A 32 20.269 16.950 -0.195 1.00 21.22 H new ATOM 0 HG23 VAL A 32 21.012 16.855 -1.809 1.00 21.22 H new ATOM 401 N THR A 33 17.695 14.303 -3.521 1.00 51.32 N ATOM 402 CA THR A 33 16.564 13.687 -4.203 1.00 31.43 C ATOM 403 C THR A 33 16.452 12.207 -3.854 1.00 64.23 C ATOM 404 O THR A 33 15.374 11.718 -3.517 1.00 52.41 O ATOM 405 CB THR A 33 16.680 13.835 -5.731 1.00 42.15 C ATOM 406 OG1 THR A 33 17.584 14.898 -6.053 1.00 40.21 O ATOM 407 CG2 THR A 33 15.320 14.113 -6.353 1.00 40.52 C ATOM 0 H THR A 33 18.362 14.763 -4.141 1.00 51.32 H new ATOM 0 HA THR A 33 15.669 14.207 -3.863 1.00 31.43 H new ATOM 0 HB THR A 33 17.062 12.898 -6.136 1.00 42.15 H new ATOM 0 HG1 THR A 33 17.534 15.091 -7.012 1.00 40.21 H new ATOM 0 HG21 THR A 33 15.428 14.214 -7.433 1.00 40.52 H new ATOM 0 HG22 THR A 33 14.643 13.288 -6.131 1.00 40.52 H new ATOM 0 HG23 THR A 33 14.914 15.037 -5.941 1.00 40.52 H new ATOM 415 N ARG A 34 17.574 11.498 -3.937 1.00 55.03 N ATOM 416 CA ARG A 34 17.601 10.073 -3.631 1.00 31.10 C ATOM 417 C ARG A 34 16.981 9.799 -2.264 1.00 73.41 C ATOM 418 O ARG A 34 16.410 8.734 -2.033 1.00 72.31 O ATOM 419 CB ARG A 34 19.038 9.550 -3.665 1.00 60.31 C ATOM 420 CG ARG A 34 19.182 8.129 -3.144 1.00 15.22 C ATOM 421 CD ARG A 34 19.852 8.102 -1.779 1.00 34.31 C ATOM 422 NE ARG A 34 20.136 6.739 -1.336 1.00 50.42 N ATOM 423 CZ ARG A 34 20.533 6.434 -0.106 1.00 11.32 C ATOM 424 NH1 ARG A 34 20.772 5.171 0.221 1.00 30.24 N ATOM 425 NH2 ARG A 34 20.691 7.390 0.799 1.00 1.14 N ATOM 0 H ARG A 34 18.475 11.887 -4.213 1.00 55.03 H new ATOM 0 HA ARG A 34 17.014 9.553 -4.388 1.00 31.10 H new ATOM 0 HB2 ARG A 34 19.406 9.591 -4.690 1.00 60.31 H new ATOM 0 HB3 ARG A 34 19.670 10.211 -3.072 1.00 60.31 H new ATOM 0 HG2 ARG A 34 18.199 7.663 -3.077 1.00 15.22 H new ATOM 0 HG3 ARG A 34 19.767 7.539 -3.850 1.00 15.22 H new ATOM 0 HD2 ARG A 34 20.781 8.671 -1.820 1.00 34.31 H new ATOM 0 HD3 ARG A 34 19.209 8.594 -1.049 1.00 34.31 H new ATOM 0 HE ARG A 34 20.023 5.980 -2.008 1.00 50.42 H new ATOM 0 HH11 ARG A 34 20.651 4.433 -0.473 1.00 30.24 H new ATOM 0 HH12 ARG A 34 21.077 4.938 1.166 1.00 30.24 H new ATOM 0 HH21 ARG A 34 20.508 8.362 0.551 1.00 1.14 H new ATOM 0 HH22 ARG A 34 20.996 7.153 1.743 1.00 1.14 H new ATOM 438 N ASN A 35 17.098 10.767 -1.362 1.00 10.34 N ATOM 439 CA ASN A 35 16.550 10.630 -0.017 1.00 71.11 C ATOM 440 C ASN A 35 15.064 10.976 0.003 1.00 61.14 C ATOM 441 O ASN A 35 14.264 10.287 0.635 1.00 63.22 O ATOM 442 CB ASN A 35 17.308 11.531 0.960 1.00 71.03 C ATOM 443 CG ASN A 35 18.758 11.116 1.123 1.00 55.41 C ATOM 444 OD1 ASN A 35 19.054 9.961 1.427 1.00 73.22 O ATOM 445 ND2 ASN A 35 19.669 12.061 0.921 1.00 21.32 N ATOM 0 H ASN A 35 17.567 11.655 -1.537 1.00 10.34 H new ATOM 0 HA ASN A 35 16.667 9.591 0.292 1.00 71.11 H new ATOM 0 HB2 ASN A 35 17.265 12.562 0.608 1.00 71.03 H new ATOM 0 HB3 ASN A 35 16.814 11.506 1.931 1.00 71.03 H new ATOM 0 HD21 ASN A 35 20.661 11.842 1.016 1.00 21.32 H new ATOM 0 HD22 ASN A 35 19.377 13.006 0.670 1.00 21.32 H new ATOM 452 N ALA A 36 14.703 12.048 -0.695 1.00 14.04 N ATOM 453 CA ALA A 36 13.313 12.484 -0.760 1.00 3.24 C ATOM 454 C ALA A 36 12.413 11.372 -1.285 1.00 74.25 C ATOM 455 O ALA A 36 11.287 11.200 -0.821 1.00 15.41 O ATOM 456 CB ALA A 36 13.190 13.724 -1.633 1.00 74.44 C ATOM 0 H ALA A 36 15.353 12.630 -1.223 1.00 14.04 H new ATOM 0 HA ALA A 36 12.987 12.731 0.250 1.00 3.24 H new ATOM 0 HB1 ALA A 36 12.147 14.039 -1.673 1.00 74.44 H new ATOM 0 HB2 ALA A 36 13.796 14.527 -1.212 1.00 74.44 H new ATOM 0 HB3 ALA A 36 13.539 13.496 -2.640 1.00 74.44 H new ATOM 462 N ASN A 37 12.916 10.619 -2.258 1.00 24.31 N ATOM 463 CA ASN A 37 12.156 9.523 -2.848 1.00 40.00 C ATOM 464 C ASN A 37 11.915 8.416 -1.826 1.00 63.24 C ATOM 465 O ASN A 37 10.775 8.034 -1.567 1.00 74.22 O ATOM 466 CB ASN A 37 12.894 8.959 -4.064 1.00 23.14 C ATOM 467 CG ASN A 37 12.876 9.911 -5.244 1.00 71.32 C ATOM 468 OD1 ASN A 37 12.007 9.637 -6.211 1.00 54.01 O flip ATOM 469 ND2 ASN A 37 13.634 10.880 -5.286 1.00 2.43 N flip ATOM 0 H ASN A 37 13.847 10.748 -2.655 1.00 24.31 H new ATOM 0 HA ASN A 37 11.190 9.914 -3.168 1.00 40.00 H new ATOM 0 HB2 ASN A 37 13.927 8.743 -3.791 1.00 23.14 H new ATOM 0 HB3 ASN A 37 12.437 8.014 -4.356 1.00 23.14 H new ATOM 0 HD21 ASN A 37 14.285 11.052 -4.520 1.00 2.43 H new ATOM 0 HD22 ASN A 37 13.611 11.511 -6.087 1.00 2.43 H new ATOM 476 N ALA A 38 12.998 7.905 -1.249 1.00 40.21 N ATOM 477 CA ALA A 38 12.905 6.844 -0.254 1.00 52.20 C ATOM 478 C ALA A 38 11.996 7.252 0.900 1.00 14.31 C ATOM 479 O ALA A 38 11.416 6.403 1.576 1.00 3.42 O ATOM 480 CB ALA A 38 14.289 6.484 0.264 1.00 21.42 C ATOM 0 H ALA A 38 13.950 8.209 -1.454 1.00 40.21 H new ATOM 0 HA ALA A 38 12.469 5.967 -0.733 1.00 52.20 H new ATOM 0 HB1 ALA A 38 14.205 5.690 1.006 1.00 21.42 H new ATOM 0 HB2 ALA A 38 14.910 6.142 -0.564 1.00 21.42 H new ATOM 0 HB3 ALA A 38 14.746 7.362 0.721 1.00 21.42 H new ATOM 486 N ASN A 39 11.876 8.558 1.120 1.00 31.40 N ATOM 487 CA ASN A 39 11.038 9.078 2.194 1.00 14.00 C ATOM 488 C ASN A 39 9.559 8.885 1.872 1.00 12.00 C ATOM 489 O ASN A 39 8.742 8.663 2.766 1.00 55.44 O ATOM 490 CB ASN A 39 11.331 10.562 2.425 1.00 23.31 C ATOM 491 CG ASN A 39 12.488 10.780 3.381 1.00 1.01 C ATOM 492 OD1 ASN A 39 12.504 10.240 4.487 1.00 11.25 O ATOM 493 ND2 ASN A 39 13.464 11.575 2.957 1.00 13.14 N ATOM 0 H ASN A 39 12.348 9.275 0.569 1.00 31.40 H new ATOM 0 HA ASN A 39 11.270 8.523 3.103 1.00 14.00 H new ATOM 0 HB2 ASN A 39 11.557 11.038 1.471 1.00 23.31 H new ATOM 0 HB3 ASN A 39 10.439 11.048 2.821 1.00 23.31 H new ATOM 0 HD21 ASN A 39 14.269 11.759 3.556 1.00 13.14 H new ATOM 0 HD22 ASN A 39 13.409 12.002 2.032 1.00 13.14 H new ATOM 500 N VAL A 40 9.222 8.970 0.589 1.00 41.31 N ATOM 501 CA VAL A 40 7.842 8.803 0.148 1.00 45.41 C ATOM 502 C VAL A 40 7.447 7.331 0.126 1.00 51.34 C ATOM 503 O VAL A 40 6.282 6.988 0.323 1.00 53.11 O ATOM 504 CB VAL A 40 7.625 9.403 -1.254 1.00 11.41 C ATOM 505 CG1 VAL A 40 6.165 9.284 -1.665 1.00 44.04 C ATOM 506 CG2 VAL A 40 8.080 10.855 -1.288 1.00 61.54 C ATOM 0 H VAL A 40 9.886 9.154 -0.163 1.00 41.31 H new ATOM 0 HA VAL A 40 7.214 9.334 0.863 1.00 45.41 H new ATOM 0 HB VAL A 40 8.226 8.841 -1.968 1.00 11.41 H new ATOM 0 HG11 VAL A 40 6.030 9.713 -2.658 1.00 44.04 H new ATOM 0 HG12 VAL A 40 5.876 8.233 -1.682 1.00 44.04 H new ATOM 0 HG13 VAL A 40 5.541 9.821 -0.950 1.00 44.04 H new ATOM 0 HG21 VAL A 40 7.920 11.263 -2.286 1.00 61.54 H new ATOM 0 HG22 VAL A 40 7.507 11.433 -0.563 1.00 61.54 H new ATOM 0 HG23 VAL A 40 9.140 10.910 -1.040 1.00 61.54 H new ATOM 516 N ALA A 41 8.425 6.465 -0.116 1.00 24.13 N ATOM 517 CA ALA A 41 8.180 5.029 -0.161 1.00 61.22 C ATOM 518 C ALA A 41 8.216 4.421 1.237 1.00 45.11 C ATOM 519 O ALA A 41 7.292 3.717 1.643 1.00 22.44 O ATOM 520 CB ALA A 41 9.200 4.348 -1.062 1.00 20.54 C ATOM 0 H ALA A 41 9.395 6.733 -0.284 1.00 24.13 H new ATOM 0 HA ALA A 41 7.183 4.868 -0.572 1.00 61.22 H new ATOM 0 HB1 ALA A 41 9.005 3.276 -1.086 1.00 20.54 H new ATOM 0 HB2 ALA A 41 9.123 4.754 -2.071 1.00 20.54 H new ATOM 0 HB3 ALA A 41 10.203 4.526 -0.675 1.00 20.54 H new ATOM 526 N LYS A 42 9.290 4.697 1.969 1.00 2.32 N ATOM 527 CA LYS A 42 9.448 4.179 3.323 1.00 73.42 C ATOM 528 C LYS A 42 8.225 4.502 4.175 1.00 1.44 C ATOM 529 O LYS A 42 7.859 3.740 5.071 1.00 44.03 O ATOM 530 CB LYS A 42 10.704 4.763 3.972 1.00 65.12 C ATOM 531 CG LYS A 42 10.555 6.216 4.387 1.00 41.33 C ATOM 532 CD LYS A 42 11.856 6.775 4.938 1.00 0.32 C ATOM 533 CE LYS A 42 11.602 7.830 6.004 1.00 51.31 C ATOM 534 NZ LYS A 42 12.870 8.320 6.613 1.00 34.11 N ATOM 0 H LYS A 42 10.065 5.277 1.647 1.00 2.32 H new ATOM 0 HA LYS A 42 9.550 3.096 3.261 1.00 73.42 H new ATOM 0 HB2 LYS A 42 10.960 4.168 4.849 1.00 65.12 H new ATOM 0 HB3 LYS A 42 11.537 4.677 3.274 1.00 65.12 H new ATOM 0 HG2 LYS A 42 10.237 6.809 3.530 1.00 41.33 H new ATOM 0 HG3 LYS A 42 9.773 6.301 5.141 1.00 41.33 H new ATOM 0 HD2 LYS A 42 12.451 5.965 5.360 1.00 0.32 H new ATOM 0 HD3 LYS A 42 12.439 7.210 4.126 1.00 0.32 H new ATOM 0 HE2 LYS A 42 11.063 8.669 5.564 1.00 51.31 H new ATOM 0 HE3 LYS A 42 10.963 7.413 6.782 1.00 51.31 H new ATOM 0 HZ1 LYS A 42 12.710 8.541 7.617 1.00 34.11 H new ATOM 0 HZ2 LYS A 42 13.601 7.584 6.533 1.00 34.11 H new ATOM 0 HZ3 LYS A 42 13.186 9.177 6.115 1.00 34.11 H new ATOM 547 N THR A 43 7.595 5.638 3.891 1.00 73.10 N ATOM 548 CA THR A 43 6.413 6.062 4.631 1.00 1.21 C ATOM 549 C THR A 43 5.145 5.469 4.029 1.00 54.13 C ATOM 550 O THR A 43 4.184 5.181 4.741 1.00 32.35 O ATOM 551 CB THR A 43 6.287 7.597 4.656 1.00 51.21 C ATOM 552 OG1 THR A 43 7.472 8.177 5.212 1.00 41.31 O ATOM 553 CG2 THR A 43 5.076 8.027 5.470 1.00 52.53 C ATOM 0 H THR A 43 7.884 6.281 3.154 1.00 73.10 H new ATOM 0 HA THR A 43 6.532 5.698 5.651 1.00 1.21 H new ATOM 0 HB THR A 43 6.159 7.946 3.631 1.00 51.21 H new ATOM 0 HG1 THR A 43 8.076 8.444 4.488 1.00 41.31 H new ATOM 0 HG21 THR A 43 5.008 9.115 5.473 1.00 52.53 H new ATOM 0 HG22 THR A 43 4.172 7.608 5.027 1.00 52.53 H new ATOM 0 HG23 THR A 43 5.179 7.667 6.494 1.00 52.53 H new ATOM 561 N ALA A 44 5.149 5.289 2.712 1.00 33.30 N ATOM 562 CA ALA A 44 3.999 4.727 2.014 1.00 32.14 C ATOM 563 C ALA A 44 3.927 3.216 2.203 1.00 35.54 C ATOM 564 O ALA A 44 4.775 2.623 2.872 1.00 75.33 O ATOM 565 CB ALA A 44 4.059 5.073 0.534 1.00 13.30 C ATOM 0 H ALA A 44 5.936 5.524 2.107 1.00 33.30 H new ATOM 0 HA ALA A 44 3.097 5.164 2.442 1.00 32.14 H new ATOM 0 HB1 ALA A 44 3.194 4.647 0.025 1.00 13.30 H new ATOM 0 HB2 ALA A 44 4.054 6.156 0.413 1.00 13.30 H new ATOM 0 HB3 ALA A 44 4.972 4.664 0.101 1.00 13.30 H new