USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 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 -59:sc= 0.288 USER MOD Set 1.2: A 29 ASN : amide:sc= 0.183 X(o=0.47,f=0.5) USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00551 USER MOD Single : A 13 ASN : amide:sc= -0.0641 X(o=-0.064,f=-0.28) 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=-0.0045) USER MOD Single : A 16 ASN : amide:sc= -0.494 K(o=-0.49,f=-2.3!) 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= -0.345 K(o=-0.34,f=-2.3!) USER MOD Single : A 33 THR OG1 : rot -170:sc= 0.0981 USER MOD Single : A 35 ASN : amide:sc= -0.808 K(o=-0.81,f=-0.081) USER MOD Single : A 37 ASN : amide:sc= -0.226 K(o=-0.23,f=0.97) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 94:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.618 -0.061 0.572 1.00 54.11 N ATOM 2 CA TRP A 1 2.463 -0.134 -0.614 1.00 62.42 C ATOM 3 C TRP A 1 3.273 1.146 -0.785 1.00 63.13 C ATOM 4 O TRP A 1 2.719 2.244 -0.810 1.00 31.21 O ATOM 5 CB TRP A 1 1.610 -0.383 -1.859 1.00 62.12 C ATOM 6 CG TRP A 1 1.485 -1.834 -2.213 1.00 70.12 C ATOM 7 CD1 TRP A 1 1.250 -2.870 -1.355 1.00 4.14 C ATOM 8 CD2 TRP A 1 1.590 -2.409 -3.520 1.00 73.50 C ATOM 9 NE1 TRP A 1 1.203 -4.055 -2.049 1.00 50.40 N ATOM 10 CE2 TRP A 1 1.407 -3.799 -3.379 1.00 63.22 C ATOM 11 CE3 TRP A 1 1.818 -1.886 -4.795 1.00 73.15 C ATOM 12 CZ2 TRP A 1 1.448 -4.669 -4.466 1.00 14.22 C ATOM 13 CZ3 TRP A 1 1.858 -2.751 -5.873 1.00 14.52 C ATOM 14 CH2 TRP A 1 1.673 -4.129 -5.703 1.00 34.10 C ATOM 0 H1 TRP A 1 1.076 -0.944 0.667 1.00 54.11 H new ATOM 0 H2 TRP A 1 2.213 0.073 1.414 1.00 54.11 H new ATOM 0 H3 TRP A 1 0.961 0.740 0.481 1.00 54.11 H new ATOM 0 HA TRP A 1 3.156 -0.965 -0.485 1.00 62.42 H new ATOM 0 HB2 TRP A 1 0.615 0.031 -1.698 1.00 62.12 H new ATOM 0 HB3 TRP A 1 2.046 0.153 -2.702 1.00 62.12 H new ATOM 0 HD1 TRP A 1 1.120 -2.772 -0.287 1.00 4.14 H new ATOM 0 HE1 TRP A 1 1.042 -4.976 -1.640 1.00 50.40 H new ATOM 0 HE3 TRP A 1 1.961 -0.825 -4.936 1.00 73.15 H new ATOM 0 HZ2 TRP A 1 1.307 -5.732 -4.337 1.00 14.22 H new ATOM 0 HZ3 TRP A 1 2.035 -2.357 -6.863 1.00 14.52 H new ATOM 0 HH2 TRP A 1 1.709 -4.778 -6.565 1.00 34.10 H new ATOM 25 N GLY A 2 4.589 0.997 -0.904 1.00 4.34 N ATOM 26 CA GLY A 2 5.454 2.151 -1.071 1.00 60.21 C ATOM 27 C GLY A 2 6.415 1.991 -2.233 1.00 13.43 C ATOM 28 O GLY A 2 7.391 1.246 -2.143 1.00 73.12 O ATOM 0 H GLY A 2 5.071 0.098 -0.888 1.00 4.34 H new ATOM 0 HA2 GLY A 2 4.843 3.040 -1.228 1.00 60.21 H new ATOM 0 HA3 GLY A 2 6.021 2.312 -0.154 1.00 60.21 H new ATOM 32 N CYS A 3 6.138 2.692 -3.327 1.00 62.04 N ATOM 33 CA CYS A 3 6.984 2.624 -4.513 1.00 75.13 C ATOM 34 C CYS A 3 6.997 3.961 -5.249 1.00 61.31 C ATOM 35 O CYS A 3 5.960 4.439 -5.709 1.00 64.04 O ATOM 36 CB CYS A 3 6.495 1.518 -5.451 1.00 13.11 C ATOM 37 SG CYS A 3 7.801 0.367 -5.988 1.00 13.22 S ATOM 0 H CYS A 3 5.334 3.314 -3.417 1.00 62.04 H new ATOM 0 HA CYS A 3 8.000 2.396 -4.191 1.00 75.13 H new ATOM 0 HB2 CYS A 3 5.710 0.952 -4.950 1.00 13.11 H new ATOM 0 HB3 CYS A 3 6.045 1.976 -6.332 1.00 13.11 H new ATOM 42 N VAL A 4 8.179 4.559 -5.356 1.00 64.12 N ATOM 43 CA VAL A 4 8.329 5.840 -6.037 1.00 23.50 C ATOM 44 C VAL A 4 9.409 5.768 -7.111 1.00 30.01 C ATOM 45 O VAL A 4 10.365 5.001 -6.995 1.00 45.12 O ATOM 46 CB VAL A 4 8.681 6.964 -5.045 1.00 53.53 C ATOM 47 CG1 VAL A 4 10.060 6.736 -4.446 1.00 11.52 C ATOM 48 CG2 VAL A 4 8.606 8.321 -5.730 1.00 73.44 C ATOM 0 H VAL A 4 9.047 4.177 -4.980 1.00 64.12 H new ATOM 0 HA VAL A 4 7.370 6.065 -6.505 1.00 23.50 H new ATOM 0 HB VAL A 4 7.953 6.950 -4.234 1.00 53.53 H new ATOM 0 HG11 VAL A 4 10.291 7.540 -3.748 1.00 11.52 H new ATOM 0 HG12 VAL A 4 10.074 5.782 -3.918 1.00 11.52 H new ATOM 0 HG13 VAL A 4 10.805 6.722 -5.242 1.00 11.52 H new ATOM 0 HG21 VAL A 4 8.858 9.104 -5.015 1.00 73.44 H new ATOM 0 HG22 VAL A 4 9.311 8.349 -6.561 1.00 73.44 H new ATOM 0 HG23 VAL A 4 7.596 8.484 -6.106 1.00 73.44 H new ATOM 58 N CYS A 5 9.250 6.573 -8.156 1.00 60.44 N ATOM 59 CA CYS A 5 10.211 6.602 -9.253 1.00 33.25 C ATOM 60 C CYS A 5 10.478 8.035 -9.703 1.00 62.13 C ATOM 61 O CYS A 5 9.572 8.867 -9.732 1.00 74.04 O ATOM 62 CB CYS A 5 9.697 5.772 -10.431 1.00 11.40 C ATOM 63 SG CYS A 5 9.200 4.077 -9.986 1.00 52.13 S ATOM 0 H CYS A 5 8.465 7.214 -8.267 1.00 60.44 H new ATOM 0 HA CYS A 5 11.147 6.172 -8.896 1.00 33.25 H new ATOM 0 HB2 CYS A 5 8.844 6.284 -10.877 1.00 11.40 H new ATOM 0 HB3 CYS A 5 10.474 5.723 -11.194 1.00 11.40 H new ATOM 68 N SER A 6 11.729 8.315 -10.054 1.00 43.22 N ATOM 69 CA SER A 6 12.118 9.648 -10.500 1.00 53.13 C ATOM 70 C SER A 6 11.754 9.858 -11.967 1.00 72.41 C ATOM 71 O SER A 6 12.623 9.880 -12.837 1.00 25.30 O ATOM 72 CB SER A 6 13.620 9.858 -10.301 1.00 11.23 C ATOM 73 OG SER A 6 14.042 11.089 -10.862 1.00 72.13 O ATOM 0 H SER A 6 12.491 7.637 -10.038 1.00 43.22 H new ATOM 0 HA SER A 6 11.574 10.378 -9.900 1.00 53.13 H new ATOM 0 HB2 SER A 6 13.855 9.840 -9.237 1.00 11.23 H new ATOM 0 HB3 SER A 6 14.169 9.037 -10.762 1.00 11.23 H new ATOM 0 HG SER A 6 13.840 11.098 -11.821 1.00 72.13 H new ATOM 79 N GLY A 7 10.460 10.011 -12.234 1.00 22.05 N ATOM 80 CA GLY A 7 10.003 10.216 -13.595 1.00 55.53 C ATOM 81 C GLY A 7 8.491 10.210 -13.706 1.00 72.21 C ATOM 82 O GLY A 7 7.855 11.264 -13.679 1.00 60.54 O ATOM 0 H GLY A 7 9.721 9.996 -11.531 1.00 22.05 H new ATOM 0 HA2 GLY A 7 10.388 11.166 -13.965 1.00 55.53 H new ATOM 0 HA3 GLY A 7 10.414 9.435 -14.235 1.00 55.53 H new ATOM 86 N SER A 8 7.913 9.019 -13.833 1.00 5.25 N ATOM 87 CA SER A 8 6.467 8.880 -13.954 1.00 11.14 C ATOM 88 C SER A 8 5.960 7.719 -13.104 1.00 71.43 C ATOM 89 O SER A 8 6.744 6.984 -12.503 1.00 64.21 O ATOM 90 CB SER A 8 6.075 8.666 -15.417 1.00 14.22 C ATOM 91 OG SER A 8 6.019 9.898 -16.115 1.00 70.02 O ATOM 0 H SER A 8 8.425 8.137 -13.855 1.00 5.25 H new ATOM 0 HA SER A 8 6.007 9.800 -13.593 1.00 11.14 H new ATOM 0 HB2 SER A 8 6.796 8.005 -15.897 1.00 14.22 H new ATOM 0 HB3 SER A 8 5.105 8.171 -15.468 1.00 14.22 H new ATOM 0 HG SER A 8 5.768 9.734 -17.048 1.00 70.02 H new ATOM 97 N THR A 9 4.641 7.558 -13.059 1.00 51.30 N ATOM 98 CA THR A 9 4.027 6.488 -12.283 1.00 62.13 C ATOM 99 C THR A 9 4.160 5.147 -12.996 1.00 22.25 C ATOM 100 O THR A 9 4.413 4.121 -12.365 1.00 23.21 O ATOM 101 CB THR A 9 2.536 6.770 -12.018 1.00 63.02 C ATOM 102 OG1 THR A 9 1.883 7.139 -13.238 1.00 1.12 O ATOM 103 CG2 THR A 9 2.370 7.880 -10.992 1.00 12.33 C ATOM 0 H THR A 9 3.977 8.156 -13.551 1.00 51.30 H new ATOM 0 HA THR A 9 4.555 6.445 -11.331 1.00 62.13 H new ATOM 0 HB THR A 9 2.081 5.861 -11.624 1.00 63.02 H new ATOM 0 HG1 THR A 9 0.935 7.315 -13.061 1.00 1.12 H new ATOM 0 HG21 THR A 9 1.309 8.062 -10.821 1.00 12.33 H new ATOM 0 HG22 THR A 9 2.843 7.584 -10.056 1.00 12.33 H new ATOM 0 HG23 THR A 9 2.839 8.791 -11.363 1.00 12.33 H new ATOM 111 N ALA A 10 3.989 5.162 -14.313 1.00 55.33 N ATOM 112 CA ALA A 10 4.092 3.947 -15.112 1.00 3.24 C ATOM 113 C ALA A 10 5.399 3.213 -14.827 1.00 55.54 C ATOM 114 O ALA A 10 5.432 1.984 -14.770 1.00 42.25 O ATOM 115 CB ALA A 10 3.982 4.278 -16.593 1.00 33.43 C ATOM 0 H ALA A 10 3.778 6.003 -14.850 1.00 55.33 H new ATOM 0 HA ALA A 10 3.268 3.289 -14.837 1.00 3.24 H new ATOM 0 HB1 ALA A 10 4.061 3.361 -17.178 1.00 33.43 H new ATOM 0 HB2 ALA A 10 3.020 4.752 -16.789 1.00 33.43 H new ATOM 0 HB3 ALA A 10 4.786 4.958 -16.875 1.00 33.43 H new ATOM 121 N VAL A 11 6.473 3.975 -14.650 1.00 44.32 N ATOM 122 CA VAL A 11 7.783 3.397 -14.372 1.00 14.35 C ATOM 123 C VAL A 11 7.946 3.098 -12.886 1.00 2.24 C ATOM 124 O VAL A 11 8.668 2.178 -12.503 1.00 43.01 O ATOM 125 CB VAL A 11 8.918 4.335 -14.823 1.00 51.12 C ATOM 126 CG1 VAL A 11 8.772 5.702 -14.172 1.00 43.13 C ATOM 127 CG2 VAL A 11 10.273 3.724 -14.501 1.00 62.24 C ATOM 0 H VAL A 11 6.462 4.994 -14.694 1.00 44.32 H new ATOM 0 HA VAL A 11 7.845 2.467 -14.937 1.00 14.35 H new ATOM 0 HB VAL A 11 8.851 4.465 -15.903 1.00 51.12 H new ATOM 0 HG11 VAL A 11 9.583 6.351 -14.503 1.00 43.13 H new ATOM 0 HG12 VAL A 11 7.816 6.141 -14.458 1.00 43.13 H new ATOM 0 HG13 VAL A 11 8.812 5.595 -13.088 1.00 43.13 H new ATOM 0 HG21 VAL A 11 11.064 4.400 -14.826 1.00 62.24 H new ATOM 0 HG22 VAL A 11 10.353 3.563 -13.426 1.00 62.24 H new ATOM 0 HG23 VAL A 11 10.375 2.771 -15.019 1.00 62.24 H new ATOM 137 N ALA A 12 7.270 3.882 -12.052 1.00 22.11 N ATOM 138 CA ALA A 12 7.338 3.700 -10.607 1.00 64.54 C ATOM 139 C ALA A 12 6.772 2.344 -10.198 1.00 4.12 C ATOM 140 O ALA A 12 7.406 1.595 -9.456 1.00 10.25 O ATOM 141 CB ALA A 12 6.594 4.821 -9.898 1.00 74.21 C ATOM 0 H ALA A 12 6.669 4.649 -12.352 1.00 22.11 H new ATOM 0 HA ALA A 12 8.386 3.731 -10.310 1.00 64.54 H new ATOM 0 HB1 ALA A 12 6.653 4.672 -8.820 1.00 74.21 H new ATOM 0 HB2 ALA A 12 7.046 5.778 -10.157 1.00 74.21 H new ATOM 0 HB3 ALA A 12 5.549 4.817 -10.208 1.00 74.21 H new ATOM 146 N ASN A 13 5.575 2.036 -10.686 1.00 64.23 N ATOM 147 CA ASN A 13 4.923 0.770 -10.369 1.00 44.25 C ATOM 148 C ASN A 13 5.602 -0.388 -11.095 1.00 54.33 C ATOM 149 O ASN A 13 5.557 -1.531 -10.640 1.00 50.51 O ATOM 150 CB ASN A 13 3.442 0.827 -10.748 1.00 61.13 C ATOM 151 CG ASN A 13 3.212 0.563 -12.224 1.00 3.40 C ATOM 152 OD1 ASN A 13 2.990 -0.575 -12.635 1.00 73.43 O ATOM 153 ND2 ASN A 13 3.266 1.619 -13.029 1.00 32.45 N ATOM 0 H ASN A 13 5.037 2.645 -11.302 1.00 64.23 H new ATOM 0 HA ASN A 13 5.010 0.603 -9.295 1.00 44.25 H new ATOM 0 HB2 ASN A 13 2.891 0.093 -10.160 1.00 61.13 H new ATOM 0 HB3 ASN A 13 3.041 1.807 -10.490 1.00 61.13 H new ATOM 0 HD21 ASN A 13 3.120 1.504 -14.032 1.00 32.45 H new ATOM 0 HD22 ASN A 13 3.453 2.545 -12.644 1.00 32.45 H new ATOM 160 N SER A 14 6.230 -0.083 -12.227 1.00 34.34 N ATOM 161 CA SER A 14 6.915 -1.099 -13.018 1.00 13.24 C ATOM 162 C SER A 14 7.907 -1.878 -12.160 1.00 0.24 C ATOM 163 O SER A 14 8.156 -3.060 -12.396 1.00 74.53 O ATOM 164 CB SER A 14 7.642 -0.451 -14.198 1.00 32.52 C ATOM 165 OG SER A 14 8.189 -1.434 -15.060 1.00 41.44 O ATOM 0 H SER A 14 6.278 0.859 -12.616 1.00 34.34 H new ATOM 0 HA SER A 14 6.167 -1.794 -13.399 1.00 13.24 H new ATOM 0 HB2 SER A 14 6.949 0.180 -14.754 1.00 32.52 H new ATOM 0 HB3 SER A 14 8.437 0.197 -13.829 1.00 32.52 H new ATOM 0 HG SER A 14 8.647 -0.996 -15.807 1.00 41.44 H new ATOM 171 N HIS A 15 8.472 -1.206 -11.161 1.00 52.34 N ATOM 172 CA HIS A 15 9.437 -1.834 -10.267 1.00 2.15 C ATOM 173 C HIS A 15 8.785 -2.206 -8.938 1.00 51.34 C ATOM 174 O HIS A 15 8.751 -3.375 -8.559 1.00 35.41 O ATOM 175 CB HIS A 15 10.622 -0.898 -10.022 1.00 74.51 C ATOM 176 CG HIS A 15 11.900 -1.376 -10.640 1.00 55.03 C ATOM 177 ND1 HIS A 15 12.918 -1.955 -9.912 1.00 54.42 N ATOM 178 CD2 HIS A 15 12.321 -1.360 -11.926 1.00 40.25 C ATOM 179 CE1 HIS A 15 13.911 -2.272 -10.723 1.00 73.04 C ATOM 180 NE2 HIS A 15 13.574 -1.922 -11.952 1.00 14.14 N ATOM 0 H HIS A 15 8.278 -0.227 -10.951 1.00 52.34 H new ATOM 0 HA HIS A 15 9.796 -2.746 -10.744 1.00 2.15 H new ATOM 0 HB2 HIS A 15 10.383 0.089 -10.418 1.00 74.51 H new ATOM 0 HB3 HIS A 15 10.768 -0.783 -8.948 1.00 74.51 H new ATOM 0 HD2 HIS A 15 11.773 -0.977 -12.774 1.00 40.25 H new ATOM 0 HE1 HIS A 15 14.841 -2.738 -10.431 1.00 73.04 H new ATOM 0 HE2 HIS A 15 14.150 -2.049 -12.784 1.00 14.14 H new ATOM 188 N ASN A 16 8.269 -1.202 -8.236 1.00 43.22 N ATOM 189 CA ASN A 16 7.619 -1.424 -6.950 1.00 3.53 C ATOM 190 C ASN A 16 8.519 -2.230 -6.018 1.00 12.45 C ATOM 191 O ASN A 16 9.698 -2.438 -6.303 1.00 35.31 O ATOM 192 CB ASN A 16 6.288 -2.151 -7.146 1.00 55.42 C ATOM 193 CG ASN A 16 5.218 -1.667 -6.187 1.00 15.53 C ATOM 194 OD1 ASN A 16 5.032 -2.233 -5.109 1.00 41.53 O ATOM 195 ND2 ASN A 16 4.507 -0.614 -6.575 1.00 71.13 N ATOM 0 H ASN A 16 8.289 -0.227 -8.536 1.00 43.22 H new ATOM 0 HA ASN A 16 7.430 -0.452 -6.494 1.00 3.53 H new ATOM 0 HB2 ASN A 16 5.946 -2.007 -8.171 1.00 55.42 H new ATOM 0 HB3 ASN A 16 6.438 -3.222 -7.008 1.00 55.42 H new ATOM 0 HD21 ASN A 16 3.773 -0.244 -5.971 1.00 71.13 H new ATOM 0 HD22 ASN A 16 4.695 -0.176 -7.477 1.00 71.13 H new ATOM 201 N ALA A 17 7.954 -2.680 -4.902 1.00 74.44 N ATOM 202 CA ALA A 17 8.703 -3.466 -3.930 1.00 0.44 C ATOM 203 C ALA A 17 7.770 -4.115 -2.913 1.00 24.30 C ATOM 204 O ALA A 17 7.798 -5.330 -2.718 1.00 52.23 O ATOM 205 CB ALA A 17 9.729 -2.592 -3.224 1.00 4.30 C ATOM 0 H ALA A 17 6.980 -2.513 -4.649 1.00 74.44 H new ATOM 0 HA ALA A 17 9.224 -4.260 -4.465 1.00 0.44 H new ATOM 0 HB1 ALA A 17 10.282 -3.192 -2.501 1.00 4.30 H new ATOM 0 HB2 ALA A 17 10.422 -2.179 -3.957 1.00 4.30 H new ATOM 0 HB3 ALA A 17 9.220 -1.778 -2.707 1.00 4.30 H new ATOM 211 N GLY A 18 6.945 -3.298 -2.266 1.00 43.51 N ATOM 212 CA GLY A 18 6.016 -3.811 -1.277 1.00 24.35 C ATOM 213 C GLY A 18 5.708 -2.800 -0.190 1.00 42.25 C ATOM 214 O GLY A 18 6.340 -1.747 -0.096 1.00 35.14 O ATOM 0 H GLY A 18 6.904 -2.289 -2.409 1.00 43.51 H new ATOM 0 HA2 GLY A 18 5.089 -4.102 -1.771 1.00 24.35 H new ATOM 0 HA3 GLY A 18 6.433 -4.711 -0.824 1.00 24.35 H new ATOM 218 N PRO A 19 4.714 -3.116 0.653 1.00 3.30 N ATOM 219 CA PRO A 19 4.300 -2.239 1.752 1.00 1.32 C ATOM 220 C PRO A 19 5.347 -2.162 2.859 1.00 75.33 C ATOM 221 O PRO A 19 5.495 -1.132 3.515 1.00 23.00 O ATOM 222 CB PRO A 19 3.021 -2.900 2.271 1.00 72.11 C ATOM 223 CG PRO A 19 3.157 -4.335 1.896 1.00 64.44 C ATOM 224 CD PRO A 19 3.919 -4.354 0.599 1.00 53.30 C ATOM 0 HA PRO A 19 4.160 -1.210 1.421 1.00 1.32 H new ATOM 0 HB2 PRO A 19 2.923 -2.780 3.350 1.00 72.11 H new ATOM 0 HB3 PRO A 19 2.134 -2.455 1.819 1.00 72.11 H new ATOM 0 HG2 PRO A 19 3.688 -4.892 2.668 1.00 64.44 H new ATOM 0 HG3 PRO A 19 2.179 -4.803 1.781 1.00 64.44 H new ATOM 0 HD2 PRO A 19 4.554 -5.236 0.519 1.00 53.30 H new ATOM 0 HD3 PRO A 19 3.249 -4.364 -0.261 1.00 53.30 H new ATOM 232 N ALA A 20 6.070 -3.259 3.060 1.00 74.13 N ATOM 233 CA ALA A 20 7.104 -3.315 4.085 1.00 10.22 C ATOM 234 C ALA A 20 8.486 -3.084 3.484 1.00 62.32 C ATOM 235 O ALA A 20 9.497 -3.509 4.045 1.00 74.12 O ATOM 236 CB ALA A 20 7.058 -4.652 4.810 1.00 74.05 C ATOM 0 H ALA A 20 5.958 -4.121 2.526 1.00 74.13 H new ATOM 0 HA ALA A 20 6.911 -2.518 4.804 1.00 10.22 H new ATOM 0 HB1 ALA A 20 7.836 -4.679 5.573 1.00 74.05 H new ATOM 0 HB2 ALA A 20 6.083 -4.777 5.281 1.00 74.05 H new ATOM 0 HB3 ALA A 20 7.222 -5.459 4.096 1.00 74.05 H new ATOM 242 N TYR A 21 8.523 -2.410 2.340 1.00 65.32 N ATOM 243 CA TYR A 21 9.782 -2.126 1.661 1.00 61.43 C ATOM 244 C TYR A 21 9.806 -0.695 1.134 1.00 1.31 C ATOM 245 O TYR A 21 8.810 -0.197 0.609 1.00 52.21 O ATOM 246 CB TYR A 21 9.997 -3.109 0.508 1.00 20.13 C ATOM 247 CG TYR A 21 10.030 -4.556 0.945 1.00 63.30 C ATOM 248 CD1 TYR A 21 8.869 -5.319 0.979 1.00 41.23 C ATOM 249 CD2 TYR A 21 11.222 -5.161 1.325 1.00 41.14 C ATOM 250 CE1 TYR A 21 8.894 -6.641 1.378 1.00 64.34 C ATOM 251 CE2 TYR A 21 11.257 -6.483 1.723 1.00 20.04 C ATOM 252 CZ TYR A 21 10.091 -7.219 1.748 1.00 13.14 C ATOM 253 OH TYR A 21 10.121 -8.536 2.146 1.00 1.24 O ATOM 0 H TYR A 21 7.696 -2.050 1.863 1.00 65.32 H new ATOM 0 HA TYR A 21 10.589 -2.242 2.384 1.00 61.43 H new ATOM 0 HB2 TYR A 21 9.200 -2.977 -0.224 1.00 20.13 H new ATOM 0 HB3 TYR A 21 10.934 -2.868 0.006 1.00 20.13 H new ATOM 0 HD1 TYR A 21 7.931 -4.870 0.688 1.00 41.23 H new ATOM 0 HD2 TYR A 21 12.137 -4.587 1.309 1.00 41.14 H new ATOM 0 HE1 TYR A 21 7.982 -7.219 1.400 1.00 64.34 H new ATOM 0 HE2 TYR A 21 12.193 -6.938 2.013 1.00 20.04 H new ATOM 0 HH TYR A 21 11.041 -8.789 2.372 1.00 1.24 H new ATOM 263 N CYS A 22 10.952 -0.038 1.278 1.00 10.51 N ATOM 264 CA CYS A 22 11.109 1.337 0.818 1.00 70.21 C ATOM 265 C CYS A 22 12.151 1.423 -0.293 1.00 63.33 C ATOM 266 O CYS A 22 13.311 1.056 -0.102 1.00 32.04 O ATOM 267 CB CYS A 22 11.513 2.244 1.982 1.00 32.41 C ATOM 268 SG CYS A 22 10.205 2.482 3.227 1.00 15.41 S ATOM 0 H CYS A 22 11.786 -0.436 1.710 1.00 10.51 H new ATOM 0 HA CYS A 22 10.151 1.672 0.421 1.00 70.21 H new ATOM 0 HB2 CYS A 22 12.392 1.822 2.470 1.00 32.41 H new ATOM 0 HB3 CYS A 22 11.805 3.217 1.586 1.00 32.41 H new ATOM 273 N VAL A 23 11.730 1.910 -1.456 1.00 51.00 N ATOM 274 CA VAL A 23 12.626 2.046 -2.598 1.00 22.20 C ATOM 275 C VAL A 23 12.493 3.422 -3.240 1.00 62.04 C ATOM 276 O VAL A 23 11.441 3.770 -3.774 1.00 41.34 O ATOM 277 CB VAL A 23 12.348 0.966 -3.661 1.00 5.21 C ATOM 278 CG1 VAL A 23 13.278 1.138 -4.853 1.00 12.53 C ATOM 279 CG2 VAL A 23 12.492 -0.423 -3.059 1.00 23.34 C ATOM 0 H VAL A 23 10.773 2.217 -1.632 1.00 51.00 H new ATOM 0 HA VAL A 23 13.641 1.921 -2.221 1.00 22.20 H new ATOM 0 HB VAL A 23 11.322 1.081 -4.011 1.00 5.21 H new ATOM 0 HG11 VAL A 23 13.067 0.366 -5.593 1.00 12.53 H new ATOM 0 HG12 VAL A 23 13.121 2.121 -5.298 1.00 12.53 H new ATOM 0 HG13 VAL A 23 14.313 1.050 -4.523 1.00 12.53 H new ATOM 0 HG21 VAL A 23 12.292 -1.174 -3.824 1.00 23.34 H new ATOM 0 HG22 VAL A 23 13.506 -0.552 -2.680 1.00 23.34 H new ATOM 0 HG23 VAL A 23 11.781 -0.540 -2.241 1.00 23.34 H new ATOM 289 N GLY A 24 13.569 4.202 -3.185 1.00 60.50 N ATOM 290 CA GLY A 24 13.552 5.531 -3.766 1.00 1.44 C ATOM 291 C GLY A 24 14.440 5.641 -4.989 1.00 43.30 C ATOM 292 O GLY A 24 15.656 5.798 -4.870 1.00 53.53 O ATOM 0 H GLY A 24 14.452 3.937 -2.748 1.00 60.50 H new ATOM 0 HA2 GLY A 24 12.529 5.792 -4.039 1.00 1.44 H new ATOM 0 HA3 GLY A 24 13.877 6.255 -3.019 1.00 1.44 H new ATOM 296 N TYR A 25 13.834 5.557 -6.168 1.00 31.22 N ATOM 297 CA TYR A 25 14.578 5.644 -7.418 1.00 65.44 C ATOM 298 C TYR A 25 14.840 7.098 -7.797 1.00 4.23 C ATOM 299 O TYR A 25 13.920 7.836 -8.150 1.00 32.20 O ATOM 300 CB TYR A 25 13.813 4.943 -8.542 1.00 31.31 C ATOM 301 CG TYR A 25 14.703 4.424 -9.649 1.00 35.21 C ATOM 302 CD1 TYR A 25 15.473 3.282 -9.469 1.00 64.23 C ATOM 303 CD2 TYR A 25 14.773 5.076 -10.874 1.00 22.14 C ATOM 304 CE1 TYR A 25 16.288 2.804 -10.478 1.00 3.34 C ATOM 305 CE2 TYR A 25 15.584 4.605 -11.888 1.00 20.21 C ATOM 306 CZ TYR A 25 16.340 3.469 -11.685 1.00 72.11 C ATOM 307 OH TYR A 25 17.150 2.997 -12.692 1.00 51.35 O ATOM 0 H TYR A 25 12.829 5.429 -6.284 1.00 31.22 H new ATOM 0 HA TYR A 25 15.537 5.146 -7.275 1.00 65.44 H new ATOM 0 HB2 TYR A 25 13.248 4.111 -8.122 1.00 31.31 H new ATOM 0 HB3 TYR A 25 13.089 5.639 -8.966 1.00 31.31 H new ATOM 0 HD1 TYR A 25 15.434 2.759 -8.525 1.00 64.23 H new ATOM 0 HD2 TYR A 25 14.183 5.966 -11.036 1.00 22.14 H new ATOM 0 HE1 TYR A 25 16.881 1.915 -10.322 1.00 3.34 H new ATOM 0 HE2 TYR A 25 15.626 5.123 -12.835 1.00 20.21 H new ATOM 0 HH TYR A 25 17.070 3.579 -13.476 1.00 51.35 H new ATOM 317 N CYS A 26 16.103 7.504 -7.721 1.00 3.24 N ATOM 318 CA CYS A 26 16.490 8.870 -8.055 1.00 35.25 C ATOM 319 C CYS A 26 17.166 8.925 -9.421 1.00 73.05 C ATOM 320 O CYS A 26 16.681 9.586 -10.339 1.00 64.11 O ATOM 321 CB CYS A 26 17.429 9.432 -6.986 1.00 13.33 C ATOM 322 SG CYS A 26 16.777 9.318 -5.288 1.00 71.15 S ATOM 0 H CYS A 26 16.877 6.906 -7.431 1.00 3.24 H new ATOM 0 HA CYS A 26 15.586 9.478 -8.092 1.00 35.25 H new ATOM 0 HB2 CYS A 26 18.379 8.899 -7.036 1.00 13.33 H new ATOM 0 HB3 CYS A 26 17.638 10.477 -7.214 1.00 13.33 H new ATOM 327 N GLY A 27 18.289 8.225 -9.549 1.00 31.22 N ATOM 328 CA GLY A 27 19.013 8.207 -10.806 1.00 44.11 C ATOM 329 C GLY A 27 20.315 8.981 -10.736 1.00 51.12 C ATOM 330 O GLY A 27 21.307 8.493 -10.197 1.00 70.54 O ATOM 0 H GLY A 27 18.710 7.670 -8.804 1.00 31.22 H new ATOM 0 HA2 GLY A 27 19.222 7.175 -11.087 1.00 44.11 H new ATOM 0 HA3 GLY A 27 18.384 8.629 -11.590 1.00 44.11 H new ATOM 334 N ASN A 28 20.312 10.192 -11.284 1.00 74.13 N ATOM 335 CA ASN A 28 21.502 11.034 -11.284 1.00 2.33 C ATOM 336 C ASN A 28 21.127 12.506 -11.134 1.00 24.42 C ATOM 337 O ASN A 28 21.797 13.385 -11.674 1.00 54.12 O ATOM 338 CB ASN A 28 22.299 10.828 -12.574 1.00 13.23 C ATOM 339 CG ASN A 28 23.705 11.388 -12.480 1.00 40.15 C ATOM 340 OD1 ASN A 28 24.089 11.966 -11.464 1.00 12.24 O ATOM 341 ND2 ASN A 28 24.481 11.219 -13.545 1.00 31.42 N ATOM 0 H ASN A 28 19.498 10.612 -11.734 1.00 74.13 H new ATOM 0 HA ASN A 28 22.120 10.746 -10.434 1.00 2.33 H new ATOM 0 HB2 ASN A 28 22.349 9.763 -12.801 1.00 13.23 H new ATOM 0 HB3 ASN A 28 21.775 11.306 -13.402 1.00 13.23 H new ATOM 0 HD21 ASN A 28 25.437 11.575 -13.541 1.00 31.42 H new ATOM 0 HD22 ASN A 28 24.121 10.733 -14.366 1.00 31.42 H new ATOM 348 N ASN A 29 20.053 12.765 -10.395 1.00 61.34 N ATOM 349 CA ASN A 29 19.589 14.129 -10.174 1.00 11.41 C ATOM 350 C ASN A 29 20.331 14.774 -9.007 1.00 62.22 C ATOM 351 O ASN A 29 20.484 15.993 -8.953 1.00 4.32 O ATOM 352 CB ASN A 29 18.083 14.140 -9.903 1.00 40.44 C ATOM 353 CG ASN A 29 17.292 13.471 -11.010 1.00 72.04 C ATOM 354 OD1 ASN A 29 17.700 13.477 -12.172 1.00 4.13 O ATOM 355 ND2 ASN A 29 16.152 12.889 -10.654 1.00 43.35 N ATOM 0 H ASN A 29 19.488 12.048 -9.939 1.00 61.34 H new ATOM 0 HA ASN A 29 19.794 14.706 -11.076 1.00 11.41 H new ATOM 0 HB2 ASN A 29 17.883 13.633 -8.959 1.00 40.44 H new ATOM 0 HB3 ASN A 29 17.744 15.170 -9.789 1.00 40.44 H new ATOM 0 HD21 ASN A 29 15.577 12.423 -11.355 1.00 43.35 H new ATOM 0 HD22 ASN A 29 15.852 12.908 -9.679 1.00 43.35 H new ATOM 362 N GLY A 30 20.791 13.945 -8.075 1.00 22.21 N ATOM 363 CA GLY A 30 21.512 14.452 -6.922 1.00 64.51 C ATOM 364 C GLY A 30 21.217 13.664 -5.661 1.00 61.22 C ATOM 365 O GLY A 30 20.277 12.870 -5.622 1.00 52.11 O ATOM 0 H GLY A 30 20.677 12.932 -8.098 1.00 22.21 H new ATOM 0 HA2 GLY A 30 22.583 14.421 -7.124 1.00 64.51 H new ATOM 0 HA3 GLY A 30 21.248 15.498 -6.763 1.00 64.51 H new ATOM 369 N VAL A 31 22.023 13.881 -4.627 1.00 1.42 N ATOM 370 CA VAL A 31 21.844 13.185 -3.358 1.00 51.33 C ATOM 371 C VAL A 31 20.525 13.574 -2.700 1.00 2.15 C ATOM 372 O VAL A 31 19.800 12.722 -2.185 1.00 65.05 O ATOM 373 CB VAL A 31 22.999 13.486 -2.385 1.00 64.31 C ATOM 374 CG1 VAL A 31 22.835 12.691 -1.099 1.00 35.03 C ATOM 375 CG2 VAL A 31 24.339 13.184 -3.040 1.00 31.11 C ATOM 0 H VAL A 31 22.807 14.534 -4.643 1.00 1.42 H new ATOM 0 HA VAL A 31 21.835 12.118 -3.580 1.00 51.33 H new ATOM 0 HB VAL A 31 22.973 14.546 -2.134 1.00 64.31 H new ATOM 0 HG11 VAL A 31 23.660 12.917 -0.424 1.00 35.03 H new ATOM 0 HG12 VAL A 31 21.892 12.960 -0.622 1.00 35.03 H new ATOM 0 HG13 VAL A 31 22.834 11.625 -1.328 1.00 35.03 H new ATOM 0 HG21 VAL A 31 25.144 13.402 -2.339 1.00 31.11 H new ATOM 0 HG22 VAL A 31 24.378 12.132 -3.321 1.00 31.11 H new ATOM 0 HG23 VAL A 31 24.456 13.802 -3.930 1.00 31.11 H new ATOM 385 N VAL A 32 20.219 14.868 -2.719 1.00 20.52 N ATOM 386 CA VAL A 32 18.986 15.370 -2.125 1.00 1.32 C ATOM 387 C VAL A 32 17.774 14.604 -2.643 1.00 2.01 C ATOM 388 O VAL A 32 16.995 14.051 -1.865 1.00 44.42 O ATOM 389 CB VAL A 32 18.794 16.871 -2.416 1.00 31.53 C ATOM 390 CG1 VAL A 32 17.489 17.369 -1.813 1.00 60.43 C ATOM 391 CG2 VAL A 32 19.975 17.671 -1.887 1.00 34.22 C ATOM 0 H VAL A 32 20.808 15.587 -3.139 1.00 20.52 H new ATOM 0 HA VAL A 32 19.071 15.224 -1.048 1.00 1.32 H new ATOM 0 HB VAL A 32 18.744 17.011 -3.496 1.00 31.53 H new ATOM 0 HG11 VAL A 32 17.370 18.431 -2.029 1.00 60.43 H new ATOM 0 HG12 VAL A 32 16.655 16.816 -2.244 1.00 60.43 H new ATOM 0 HG13 VAL A 32 17.506 17.218 -0.734 1.00 60.43 H new ATOM 0 HG21 VAL A 32 19.823 18.729 -2.101 1.00 34.22 H new ATOM 0 HG22 VAL A 32 20.059 17.527 -0.810 1.00 34.22 H new ATOM 0 HG23 VAL A 32 20.891 17.331 -2.371 1.00 34.22 H new ATOM 401 N THR A 33 17.620 14.574 -3.963 1.00 71.10 N ATOM 402 CA THR A 33 16.502 13.876 -4.586 1.00 45.02 C ATOM 403 C THR A 33 16.472 12.409 -4.174 1.00 63.45 C ATOM 404 O THR A 33 15.423 11.878 -3.811 1.00 33.32 O ATOM 405 CB THR A 33 16.571 13.965 -6.122 1.00 51.15 C ATOM 406 OG1 THR A 33 17.426 15.045 -6.513 1.00 11.40 O ATOM 407 CG2 THR A 33 15.185 14.169 -6.715 1.00 13.10 C ATOM 0 H THR A 33 18.255 15.025 -4.621 1.00 71.10 H new ATOM 0 HA THR A 33 15.591 14.366 -4.241 1.00 45.02 H new ATOM 0 HB THR A 33 16.976 13.026 -6.500 1.00 51.15 H new ATOM 0 HG1 THR A 33 17.342 15.196 -7.478 1.00 11.40 H new ATOM 0 HG21 THR A 33 15.259 14.229 -7.801 1.00 13.10 H new ATOM 0 HG22 THR A 33 14.545 13.331 -6.441 1.00 13.10 H new ATOM 0 HG23 THR A 33 14.757 15.094 -6.329 1.00 13.10 H new ATOM 415 N ARG A 34 17.630 11.758 -4.233 1.00 52.34 N ATOM 416 CA ARG A 34 17.735 10.351 -3.867 1.00 1.22 C ATOM 417 C ARG A 34 17.135 10.103 -2.486 1.00 60.30 C ATOM 418 O ARG A 34 16.623 9.019 -2.207 1.00 3.53 O ATOM 419 CB ARG A 34 19.198 9.905 -3.886 1.00 43.25 C ATOM 420 CG ARG A 34 19.420 8.518 -3.306 1.00 41.11 C ATOM 421 CD ARG A 34 20.076 8.586 -1.936 1.00 32.13 C ATOM 422 NE ARG A 34 20.296 7.258 -1.368 1.00 43.41 N ATOM 423 CZ ARG A 34 21.059 7.031 -0.304 1.00 52.44 C ATOM 424 NH1 ARG A 34 21.211 5.795 0.153 1.00 53.01 N ATOM 425 NH2 ARG A 34 21.670 8.038 0.304 1.00 1.23 N ATOM 0 H ARG A 34 18.508 12.183 -4.531 1.00 52.34 H new ATOM 0 HA ARG A 34 17.175 9.768 -4.598 1.00 1.22 H new ATOM 0 HB2 ARG A 34 19.561 9.922 -4.914 1.00 43.25 H new ATOM 0 HB3 ARG A 34 19.795 10.624 -3.325 1.00 43.25 H new ATOM 0 HG2 ARG A 34 18.465 7.998 -3.228 1.00 41.11 H new ATOM 0 HG3 ARG A 34 20.046 7.936 -3.982 1.00 41.11 H new ATOM 0 HD2 ARG A 34 21.029 9.109 -2.016 1.00 32.13 H new ATOM 0 HD3 ARG A 34 19.448 9.169 -1.262 1.00 32.13 H new ATOM 0 HE ARG A 34 19.839 6.462 -1.812 1.00 43.41 H new ATOM 0 HH11 ARG A 34 20.742 5.018 -0.312 1.00 53.01 H new ATOM 0 HH12 ARG A 34 21.797 5.622 0.970 1.00 53.01 H new ATOM 0 HH21 ARG A 34 21.555 8.990 -0.045 1.00 1.23 H new ATOM 0 HH22 ARG A 34 22.255 7.861 1.121 1.00 1.23 H new ATOM 438 N ASN A 35 17.203 11.114 -1.626 1.00 53.13 N ATOM 439 CA ASN A 35 16.667 11.005 -0.274 1.00 42.02 C ATOM 440 C ASN A 35 15.153 11.191 -0.272 1.00 50.52 C ATOM 441 O ASN A 35 14.422 10.411 0.337 1.00 1.23 O ATOM 442 CB ASN A 35 17.321 12.042 0.641 1.00 42.20 C ATOM 443 CG ASN A 35 18.797 11.770 0.862 1.00 73.04 C ATOM 444 OD1 ASN A 35 19.187 10.661 1.227 1.00 71.12 O ATOM 445 ND2 ASN A 35 19.625 12.784 0.640 1.00 12.34 N ATOM 0 H ASN A 35 17.624 12.018 -1.841 1.00 53.13 H new ATOM 0 HA ASN A 35 16.893 10.006 0.100 1.00 42.02 H new ATOM 0 HB2 ASN A 35 17.198 13.034 0.207 1.00 42.20 H new ATOM 0 HB3 ASN A 35 16.808 12.049 1.603 1.00 42.20 H new ATOM 0 HD21 ASN A 35 20.629 12.661 0.771 1.00 12.34 H new ATOM 0 HD22 ASN A 35 19.257 13.686 0.338 1.00 12.34 H new ATOM 452 N ALA A 36 14.689 12.231 -0.959 1.00 23.51 N ATOM 453 CA ALA A 36 13.263 12.518 -1.039 1.00 14.22 C ATOM 454 C ALA A 36 12.480 11.291 -1.492 1.00 35.54 C ATOM 455 O ALA A 36 11.489 10.911 -0.869 1.00 73.43 O ATOM 456 CB ALA A 36 13.011 13.685 -1.983 1.00 24.41 C ATOM 0 H ALA A 36 15.281 12.888 -1.468 1.00 23.51 H new ATOM 0 HA ALA A 36 12.917 12.790 -0.042 1.00 14.22 H new ATOM 0 HB1 ALA A 36 11.941 13.888 -2.033 1.00 24.41 H new ATOM 0 HB2 ALA A 36 13.532 14.569 -1.615 1.00 24.41 H new ATOM 0 HB3 ALA A 36 13.380 13.434 -2.978 1.00 24.41 H new ATOM 462 N ASN A 37 12.931 10.675 -2.580 1.00 33.23 N ATOM 463 CA ASN A 37 12.271 9.490 -3.117 1.00 12.25 C ATOM 464 C ASN A 37 12.088 8.432 -2.033 1.00 74.43 C ATOM 465 O ASN A 37 10.969 8.000 -1.756 1.00 61.31 O ATOM 466 CB ASN A 37 13.081 8.912 -4.279 1.00 0.15 C ATOM 467 CG ASN A 37 13.009 9.778 -5.521 1.00 52.42 C ATOM 468 OD1 ASN A 37 13.662 10.818 -5.605 1.00 41.41 O ATOM 469 ND2 ASN A 37 12.211 9.352 -6.494 1.00 4.22 N ATOM 0 H ASN A 37 13.751 10.977 -3.107 1.00 33.23 H new ATOM 0 HA ASN A 37 11.287 9.786 -3.481 1.00 12.25 H new ATOM 0 HB2 ASN A 37 14.122 8.804 -3.974 1.00 0.15 H new ATOM 0 HB3 ASN A 37 12.713 7.913 -4.514 1.00 0.15 H new ATOM 0 HD21 ASN A 37 12.121 9.893 -7.354 1.00 4.22 H new ATOM 0 HD22 ASN A 37 11.688 8.483 -6.381 1.00 4.22 H new ATOM 476 N ALA A 38 13.194 8.019 -1.424 1.00 62.30 N ATOM 477 CA ALA A 38 13.156 7.013 -0.370 1.00 12.15 C ATOM 478 C ALA A 38 12.270 7.464 0.787 1.00 74.43 C ATOM 479 O ALA A 38 11.734 6.641 1.528 1.00 62.41 O ATOM 480 CB ALA A 38 14.563 6.715 0.127 1.00 72.44 C ATOM 0 H ALA A 38 14.128 8.366 -1.642 1.00 62.30 H new ATOM 0 HA ALA A 38 12.729 6.101 -0.788 1.00 12.15 H new ATOM 0 HB1 ALA A 38 14.519 5.962 0.914 1.00 72.44 H new ATOM 0 HB2 ALA A 38 15.169 6.342 -0.699 1.00 72.44 H new ATOM 0 HB3 ALA A 38 15.010 7.627 0.522 1.00 72.44 H new ATOM 486 N ASN A 39 12.120 8.776 0.935 1.00 30.11 N ATOM 487 CA ASN A 39 11.299 9.336 2.003 1.00 62.23 C ATOM 488 C ASN A 39 9.817 9.102 1.729 1.00 53.03 C ATOM 489 O ASN A 39 9.025 8.918 2.653 1.00 12.12 O ATOM 490 CB ASN A 39 11.572 10.834 2.152 1.00 72.04 C ATOM 491 CG ASN A 39 11.084 11.381 3.479 1.00 3.23 C ATOM 492 OD1 ASN A 39 10.636 10.630 4.346 1.00 44.30 O ATOM 493 ND2 ASN A 39 11.169 12.696 3.644 1.00 5.12 N ATOM 0 H ASN A 39 12.556 9.471 0.329 1.00 30.11 H new ATOM 0 HA ASN A 39 11.562 8.832 2.933 1.00 62.23 H new ATOM 0 HB2 ASN A 39 12.643 11.017 2.058 1.00 72.04 H new ATOM 0 HB3 ASN A 39 11.085 11.372 1.339 1.00 72.04 H new ATOM 0 HD21 ASN A 39 10.856 13.122 4.516 1.00 5.12 H new ATOM 0 HD22 ASN A 39 11.547 13.280 2.898 1.00 5.12 H new ATOM 500 N VAL A 40 9.448 9.110 0.452 1.00 60.14 N ATOM 501 CA VAL A 40 8.061 8.897 0.055 1.00 43.12 C ATOM 502 C VAL A 40 7.693 7.419 0.117 1.00 54.11 C ATOM 503 O VAL A 40 6.551 7.065 0.411 1.00 42.52 O ATOM 504 CB VAL A 40 7.798 9.421 -1.369 1.00 42.24 C ATOM 505 CG1 VAL A 40 6.354 9.166 -1.774 1.00 44.22 C ATOM 506 CG2 VAL A 40 8.133 10.902 -1.462 1.00 10.20 C ATOM 0 H VAL A 40 10.090 9.262 -0.326 1.00 60.14 H new ATOM 0 HA VAL A 40 7.441 9.453 0.759 1.00 43.12 H new ATOM 0 HB VAL A 40 8.445 8.882 -2.061 1.00 42.24 H new ATOM 0 HG11 VAL A 40 6.187 9.543 -2.783 1.00 44.22 H new ATOM 0 HG12 VAL A 40 6.153 8.095 -1.749 1.00 44.22 H new ATOM 0 HG13 VAL A 40 5.686 9.677 -1.081 1.00 44.22 H new ATOM 0 HG21 VAL A 40 7.941 11.255 -2.475 1.00 10.20 H new ATOM 0 HG22 VAL A 40 7.514 11.460 -0.760 1.00 10.20 H new ATOM 0 HG23 VAL A 40 9.185 11.053 -1.218 1.00 10.20 H new ATOM 516 N ALA A 41 8.667 6.560 -0.162 1.00 23.44 N ATOM 517 CA ALA A 41 8.446 5.119 -0.135 1.00 42.10 C ATOM 518 C ALA A 41 8.549 4.574 1.285 1.00 12.15 C ATOM 519 O ALA A 41 7.658 3.867 1.756 1.00 14.15 O ATOM 520 CB ALA A 41 9.442 4.415 -1.046 1.00 14.44 C ATOM 0 H ALA A 41 9.617 6.836 -0.409 1.00 23.44 H new ATOM 0 HA ALA A 41 7.437 4.925 -0.498 1.00 42.10 H new ATOM 0 HB1 ALA A 41 9.265 3.340 -1.016 1.00 14.44 H new ATOM 0 HB2 ALA A 41 9.318 4.775 -2.067 1.00 14.44 H new ATOM 0 HB3 ALA A 41 10.457 4.626 -0.708 1.00 14.44 H new ATOM 526 N LYS A 42 9.642 4.907 1.964 1.00 33.52 N ATOM 527 CA LYS A 42 9.862 4.451 3.332 1.00 54.32 C ATOM 528 C LYS A 42 8.657 4.769 4.211 1.00 34.14 C ATOM 529 O LYS A 42 8.368 4.052 5.170 1.00 75.42 O ATOM 530 CB LYS A 42 11.117 5.105 3.913 1.00 3.11 C ATOM 531 CG LYS A 42 11.300 4.856 5.400 1.00 14.43 C ATOM 532 CD LYS A 42 10.906 6.073 6.221 1.00 23.05 C ATOM 533 CE LYS A 42 10.801 5.736 7.701 1.00 54.30 C ATOM 534 NZ LYS A 42 10.429 6.926 8.515 1.00 0.44 N ATOM 0 H LYS A 42 10.389 5.491 1.589 1.00 33.52 H new ATOM 0 HA LYS A 42 9.999 3.370 3.311 1.00 54.32 H new ATOM 0 HB2 LYS A 42 11.991 4.731 3.380 1.00 3.11 H new ATOM 0 HB3 LYS A 42 11.072 6.180 3.736 1.00 3.11 H new ATOM 0 HG2 LYS A 42 10.697 4.000 5.704 1.00 14.43 H new ATOM 0 HG3 LYS A 42 12.340 4.601 5.602 1.00 14.43 H new ATOM 0 HD2 LYS A 42 11.642 6.864 6.078 1.00 23.05 H new ATOM 0 HD3 LYS A 42 9.951 6.459 5.866 1.00 23.05 H new ATOM 0 HE2 LYS A 42 10.057 4.952 7.843 1.00 54.30 H new ATOM 0 HE3 LYS A 42 11.754 5.339 8.052 1.00 54.30 H new ATOM 0 HZ1 LYS A 42 10.368 6.656 9.517 1.00 0.44 H new ATOM 0 HZ2 LYS A 42 11.151 7.665 8.400 1.00 0.44 H new ATOM 0 HZ3 LYS A 42 9.508 7.290 8.197 1.00 0.44 H new ATOM 547 N THR A 43 7.955 5.848 3.879 1.00 11.10 N ATOM 548 CA THR A 43 6.781 6.260 4.638 1.00 1.32 C ATOM 549 C THR A 43 5.528 5.547 4.144 1.00 60.23 C ATOM 550 O THR A 43 4.654 5.190 4.933 1.00 73.45 O ATOM 551 CB THR A 43 6.560 7.782 4.549 1.00 4.13 C ATOM 552 OG1 THR A 43 7.755 8.474 4.931 1.00 32.51 O ATOM 553 CG2 THR A 43 5.409 8.215 5.445 1.00 44.33 C ATOM 0 H THR A 43 8.180 6.453 3.089 1.00 11.10 H new ATOM 0 HA THR A 43 6.965 5.987 5.677 1.00 1.32 H new ATOM 0 HB THR A 43 6.310 8.031 3.518 1.00 4.13 H new ATOM 0 HG1 THR A 43 8.286 8.675 4.132 1.00 32.51 H new ATOM 0 HG21 THR A 43 5.272 9.293 5.366 1.00 44.33 H new ATOM 0 HG22 THR A 43 4.495 7.709 5.133 1.00 44.33 H new ATOM 0 HG23 THR A 43 5.634 7.953 6.479 1.00 44.33 H new ATOM 561 N ALA A 44 5.448 5.342 2.833 1.00 32.31 N ATOM 562 CA ALA A 44 4.302 4.668 2.234 1.00 45.10 C ATOM 563 C ALA A 44 4.329 3.172 2.529 1.00 45.22 C ATOM 564 O ALA A 44 3.283 2.534 2.645 1.00 34.33 O ATOM 565 CB ALA A 44 4.273 4.912 0.732 1.00 20.44 C ATOM 0 H ALA A 44 6.163 5.633 2.166 1.00 32.31 H new ATOM 0 HA ALA A 44 3.396 5.082 2.676 1.00 45.10 H new ATOM 0 HB1 ALA A 44 3.413 4.403 0.297 1.00 20.44 H new ATOM 0 HB2 ALA A 44 4.198 5.982 0.539 1.00 20.44 H new ATOM 0 HB3 ALA A 44 5.188 4.526 0.283 1.00 20.44 H new TER 571 ALA A 44