USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 ARG N :NH3+ 147:sc= 0.0289 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -4.86! K(o=-4.9!,f=-1.2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.59! C(o=-1.6!,f=-2.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.333 -9.258 1.339 1.00 11.00 N ATOM 2 CA ARG A 1 -0.722 -8.554 2.048 1.00 3.05 C ATOM 3 C ARG A 1 -1.924 -8.331 1.127 1.00 62.23 C ATOM 4 O ARG A 1 -1.758 -8.061 -0.061 1.00 11.32 O ATOM 5 CB ARG A 1 -0.230 -7.202 2.569 1.00 63.51 C ATOM 6 CG ARG A 1 0.554 -7.370 3.872 1.00 15.45 C ATOM 7 CD ARG A 1 -0.148 -6.659 5.031 1.00 74.13 C ATOM 8 NE ARG A 1 0.292 -5.248 5.101 1.00 4.54 N ATOM 9 CZ ARG A 1 0.107 -4.450 6.173 1.00 42.31 C ATOM 10 NH1 ARG A 1 -0.514 -4.919 7.277 1.00 24.14 N ATOM 11 NH2 ARG A 1 0.541 -3.205 6.127 1.00 61.35 N ATOM 0 H1 ARG A 1 1.259 -8.940 1.689 1.00 11.00 H new ATOM 0 H2 ARG A 1 0.236 -10.281 1.499 1.00 11.00 H new ATOM 0 H3 ARG A 1 0.261 -9.058 0.321 1.00 11.00 H new ATOM 0 HA ARG A 1 -1.019 -9.171 2.896 1.00 3.05 H new ATOM 0 HB2 ARG A 1 0.402 -6.727 1.819 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -1.080 -6.541 2.735 1.00 63.51 H new ATOM 0 HG2 ARG A 1 0.660 -8.430 4.102 1.00 15.45 H new ATOM 0 HG3 ARG A 1 1.560 -6.968 3.750 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -1.229 -6.705 4.896 1.00 74.13 H new ATOM 0 HD3 ARG A 1 0.078 -7.166 5.969 1.00 74.13 H new ATOM 0 HE ARG A 1 0.765 -4.854 4.288 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -0.847 -5.883 7.304 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -0.650 -4.309 8.083 1.00 24.14 H new ATOM 0 HH21 ARG A 1 1.009 -2.859 5.289 1.00 61.35 H new ATOM 0 HH22 ARG A 1 0.409 -2.589 6.929 1.00 61.35 H new ATOM 24 N ARG A 2 -3.107 -8.451 1.712 1.00 41.43 N ATOM 25 CA ARG A 2 -4.336 -8.265 0.959 1.00 63.22 C ATOM 26 C ARG A 2 -5.227 -7.226 1.643 1.00 1.13 C ATOM 27 O ARG A 2 -6.279 -7.564 2.181 1.00 64.44 O ATOM 28 CB ARG A 2 -5.107 -9.581 0.829 1.00 43.10 C ATOM 29 CG ARG A 2 -5.521 -10.112 2.203 1.00 31.32 C ATOM 30 CD ARG A 2 -4.912 -11.491 2.464 1.00 40.13 C ATOM 31 NE ARG A 2 -5.086 -11.859 3.887 1.00 73.30 N ATOM 32 CZ ARG A 2 -6.269 -12.201 4.441 1.00 61.02 C ATOM 33 NH1 ARG A 2 -7.393 -12.224 3.696 1.00 71.34 N ATOM 34 NH2 ARG A 2 -6.308 -12.512 5.723 1.00 73.11 N ATOM 0 H ARG A 2 -3.240 -8.675 2.698 1.00 41.43 H new ATOM 0 HA ARG A 2 -4.064 -7.916 -0.037 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -5.993 -9.428 0.212 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -4.488 -10.320 0.321 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -5.200 -9.416 2.978 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -6.608 -10.174 2.261 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -5.389 -12.235 1.826 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -3.852 -11.484 2.208 1.00 40.13 H new ATOM 0 HE ARG A 2 -4.261 -11.854 4.487 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -7.354 -11.982 2.706 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -8.282 -12.484 4.123 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -5.453 -12.492 6.279 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -7.193 -12.773 6.158 1.00 73.11 H new ATOM 47 N SER A 3 -4.770 -5.983 1.600 1.00 44.33 N ATOM 48 CA SER A 3 -5.513 -4.893 2.209 1.00 53.52 C ATOM 49 C SER A 3 -5.988 -3.916 1.131 1.00 64.14 C ATOM 50 O SER A 3 -6.775 -3.013 1.409 1.00 44.14 O ATOM 51 CB SER A 3 -4.662 -4.161 3.250 1.00 21.51 C ATOM 52 OG SER A 3 -4.373 -4.984 4.376 1.00 64.01 O ATOM 0 H SER A 3 -3.896 -5.707 1.153 1.00 44.33 H new ATOM 0 HA SER A 3 -6.381 -5.313 2.718 1.00 53.52 H new ATOM 0 HB2 SER A 3 -3.729 -3.834 2.791 1.00 21.51 H new ATOM 0 HB3 SER A 3 -5.186 -3.264 3.581 1.00 21.51 H new ATOM 0 HG SER A 3 -3.827 -4.482 5.017 1.00 64.01 H new ATOM 58 N ARG A 4 -5.490 -4.132 -0.078 1.00 13.22 N ATOM 59 CA ARG A 4 -5.854 -3.282 -1.200 1.00 4.11 C ATOM 60 C ARG A 4 -7.376 -3.191 -1.325 1.00 41.40 C ATOM 61 O ARG A 4 -7.898 -2.259 -1.935 1.00 54.52 O ATOM 62 CB ARG A 4 -5.271 -3.819 -2.509 1.00 61.45 C ATOM 63 CG ARG A 4 -4.578 -2.707 -3.298 1.00 71.32 C ATOM 64 CD ARG A 4 -3.483 -3.276 -4.202 1.00 31.44 C ATOM 65 NE ARG A 4 -2.196 -2.602 -3.923 1.00 64.34 N ATOM 66 CZ ARG A 4 -1.955 -1.297 -4.173 1.00 31.53 C ATOM 67 NH1 ARG A 4 -2.914 -0.513 -4.709 1.00 12.51 N ATOM 68 NH2 ARG A 4 -0.767 -0.800 -3.883 1.00 73.10 N ATOM 0 H ARG A 4 -4.838 -4.883 -0.305 1.00 13.22 H new ATOM 0 HA ARG A 4 -5.442 -2.290 -1.013 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -4.559 -4.615 -2.294 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -6.066 -4.257 -3.113 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -5.312 -2.173 -3.902 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -4.145 -1.983 -2.608 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -3.384 -4.349 -4.037 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -3.756 -3.138 -5.248 1.00 31.44 H new ATOM 0 HE ARG A 4 -1.444 -3.158 -3.516 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -3.830 -0.905 -4.929 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -2.723 0.472 -4.894 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -0.049 -1.400 -3.477 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -0.567 0.184 -4.065 1.00 73.10 H new ATOM 81 N LYS A 5 -8.045 -4.172 -0.738 1.00 31.13 N ATOM 82 CA LYS A 5 -9.497 -4.215 -0.777 1.00 25.30 C ATOM 83 C LYS A 5 -10.058 -3.438 0.416 1.00 52.43 C ATOM 84 O LYS A 5 -11.133 -2.847 0.327 1.00 44.23 O ATOM 85 CB LYS A 5 -9.988 -5.662 -0.854 1.00 65.21 C ATOM 86 CG LYS A 5 -11.476 -5.718 -1.209 1.00 51.12 C ATOM 87 CD LYS A 5 -11.842 -7.067 -1.829 1.00 42.22 C ATOM 88 CE LYS A 5 -13.258 -7.039 -2.407 1.00 72.30 C ATOM 89 NZ LYS A 5 -13.252 -7.491 -3.816 1.00 50.31 N ATOM 0 H LYS A 5 -7.609 -4.943 -0.233 1.00 31.13 H new ATOM 0 HA LYS A 5 -9.869 -3.728 -1.679 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -9.411 -6.206 -1.602 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -9.819 -6.158 0.102 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -12.074 -5.552 -0.313 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -11.717 -4.916 -1.906 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -11.129 -7.315 -2.615 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -11.769 -7.850 -1.074 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -13.911 -7.681 -1.816 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -13.663 -6.029 -2.345 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -14.221 -7.466 -4.193 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -12.645 -6.862 -4.380 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -12.886 -8.463 -3.867 1.00 50.31 H new ATOM 102 N ASN A 6 -9.303 -3.464 1.505 1.00 23.22 N ATOM 103 CA ASN A 6 -9.712 -2.769 2.715 1.00 41.53 C ATOM 104 C ASN A 6 -8.684 -3.027 3.817 1.00 3.14 C ATOM 105 O ASN A 6 -8.201 -4.148 3.971 1.00 51.33 O ATOM 106 CB ASN A 6 -11.070 -3.273 3.207 1.00 43.31 C ATOM 107 CG ASN A 6 -10.941 -4.648 3.863 1.00 34.01 C ATOM 108 OD1 ASN A 6 -11.523 -4.928 4.898 1.00 44.12 O ATOM 109 ND2 ASN A 6 -10.145 -5.488 3.206 1.00 51.31 N ATOM 0 H ASN A 6 -8.412 -3.955 1.575 1.00 23.22 H new ATOM 0 HA ASN A 6 -9.784 -1.706 2.486 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -11.488 -2.563 3.921 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -11.766 -3.330 2.370 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -9.992 -6.431 3.564 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -9.688 -5.189 2.344 1.00 51.31 H new ATOM 116 N GLY A 7 -8.379 -1.972 4.557 1.00 4.03 N ATOM 117 CA GLY A 7 -7.417 -2.071 5.642 1.00 10.12 C ATOM 118 C GLY A 7 -6.400 -0.929 5.579 1.00 55.24 C ATOM 119 O GLY A 7 -5.647 -0.817 4.613 1.00 35.53 O ATOM 0 H GLY A 7 -8.781 -1.044 4.427 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -7.939 -2.046 6.599 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -6.898 -3.028 5.587 1.00 10.12 H new ATOM 123 N ILE A 8 -6.412 -0.110 6.620 1.00 13.44 N ATOM 124 CA ILE A 8 -5.499 1.018 6.696 1.00 34.31 C ATOM 125 C ILE A 8 -6.134 2.228 6.007 1.00 71.33 C ATOM 126 O ILE A 8 -5.646 3.349 6.139 1.00 42.31 O ATOM 127 CB ILE A 8 -4.129 0.639 6.131 1.00 64.54 C ATOM 128 CG1 ILE A 8 -3.004 1.119 7.050 1.00 4.34 C ATOM 129 CG2 ILE A 8 -3.963 1.159 4.701 1.00 1.41 C ATOM 130 CD1 ILE A 8 -2.601 0.024 8.039 1.00 60.33 C ATOM 0 H ILE A 8 -7.040 -0.205 7.418 1.00 13.44 H new ATOM 0 HA ILE A 8 -5.323 1.296 7.735 1.00 34.31 H new ATOM 0 HB ILE A 8 -4.066 -0.448 6.088 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -2.140 1.410 6.452 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -3.328 2.006 7.595 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -2.981 0.876 4.323 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -4.735 0.727 4.065 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -4.055 2.245 4.696 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -1.800 0.390 8.681 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -3.461 -0.248 8.651 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -2.255 -0.852 7.491 1.00 60.33 H new ATOM 142 N GLY A 9 -7.215 1.960 5.288 1.00 23.40 N ATOM 143 CA GLY A 9 -7.922 3.012 4.579 1.00 64.01 C ATOM 144 C GLY A 9 -9.294 3.269 5.205 1.00 23.31 C ATOM 145 O GLY A 9 -9.949 4.261 4.888 1.00 23.42 O ATOM 0 H GLY A 9 -7.618 1.029 5.182 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -7.332 3.928 4.598 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -8.042 2.733 3.532 1.00 64.01 H new ATOM 149 N TYR A 10 -9.689 2.357 6.082 1.00 32.14 N ATOM 150 CA TYR A 10 -10.971 2.472 6.755 1.00 31.33 C ATOM 151 C TYR A 10 -10.956 3.617 7.772 1.00 62.51 C ATOM 152 O TYR A 10 -11.921 4.371 7.878 1.00 4.42 O ATOM 153 CB TYR A 10 -11.178 1.150 7.496 1.00 75.02 C ATOM 154 CG TYR A 10 -10.652 1.152 8.932 1.00 35.32 C ATOM 155 CD1 TYR A 10 -11.283 1.913 9.897 1.00 11.53 C ATOM 156 CD2 TYR A 10 -9.549 0.394 9.264 1.00 52.11 C ATOM 157 CE1 TYR A 10 -10.787 1.915 11.250 1.00 34.52 C ATOM 158 CE2 TYR A 10 -9.052 0.396 10.616 1.00 55.12 C ATOM 159 CZ TYR A 10 -9.697 1.156 11.542 1.00 42.22 C ATOM 160 OH TYR A 10 -9.229 1.158 12.819 1.00 65.41 O ATOM 0 H TYR A 10 -9.143 1.535 6.342 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.765 2.677 6.037 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -12.243 0.916 7.510 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -10.684 0.353 6.940 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -12.147 2.506 9.638 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -9.057 -0.202 8.509 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -11.270 2.506 12.015 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -8.188 -0.192 10.888 1.00 55.12 H new ATOM 0 HH TYR A 10 -8.447 0.570 12.882 1.00 65.41 H new ATOM 170 N ALA A 11 -9.849 3.708 8.495 1.00 62.43 N ATOM 171 CA ALA A 11 -9.695 4.747 9.499 1.00 51.34 C ATOM 172 C ALA A 11 -9.904 6.115 8.848 1.00 31.44 C ATOM 173 O ALA A 11 -10.625 6.957 9.381 1.00 51.04 O ATOM 174 CB ALA A 11 -8.321 4.618 10.160 1.00 34.10 C ATOM 0 H ALA A 11 -9.051 3.079 8.405 1.00 62.43 H new ATOM 0 HA ALA A 11 -10.445 4.638 10.283 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -8.205 5.397 10.913 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -8.235 3.640 10.634 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -7.542 4.725 9.405 1.00 34.10 H new ATOM 180 N ILE A 12 -9.259 6.295 7.704 1.00 10.41 N ATOM 181 CA ILE A 12 -9.364 7.547 6.975 1.00 0.11 C ATOM 182 C ILE A 12 -10.768 7.667 6.377 1.00 73.14 C ATOM 183 O ILE A 12 -11.296 8.769 6.240 1.00 4.51 O ATOM 184 CB ILE A 12 -8.244 7.660 5.939 1.00 54.43 C ATOM 185 CG1 ILE A 12 -7.684 9.083 5.889 1.00 15.21 C ATOM 186 CG2 ILE A 12 -8.716 7.180 4.565 1.00 35.32 C ATOM 187 CD1 ILE A 12 -8.807 10.106 5.704 1.00 12.32 C ATOM 0 H ILE A 12 -8.662 5.594 7.265 1.00 10.41 H new ATOM 0 HA ILE A 12 -9.230 8.393 7.649 1.00 0.11 H new ATOM 0 HB ILE A 12 -7.429 7.004 6.245 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -7.140 9.297 6.809 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -6.970 9.169 5.070 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -7.900 7.271 3.848 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -9.026 6.137 4.631 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -9.558 7.789 4.236 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -8.383 11.110 5.672 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -9.333 9.904 4.771 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -9.506 10.034 6.537 1.00 12.32 H new ATOM 199 N GLY A 13 -11.332 6.518 6.037 1.00 42.02 N ATOM 200 CA GLY A 13 -12.663 6.480 5.456 1.00 33.53 C ATOM 201 C GLY A 13 -13.722 6.875 6.489 1.00 10.52 C ATOM 202 O GLY A 13 -14.782 7.386 6.131 1.00 23.01 O ATOM 0 H GLY A 13 -10.891 5.605 6.153 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -12.711 7.157 4.603 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.872 5.478 5.080 1.00 33.53 H new ATOM 206 N TYR A 14 -13.398 6.622 7.747 1.00 14.02 N ATOM 207 CA TYR A 14 -14.308 6.944 8.834 1.00 70.43 C ATOM 208 C TYR A 14 -14.384 8.456 9.055 1.00 14.24 C ATOM 209 O TYR A 14 -15.473 9.029 9.077 1.00 60.31 O ATOM 210 CB TYR A 14 -13.720 6.287 10.085 1.00 14.31 C ATOM 211 CG TYR A 14 -14.173 6.931 11.396 1.00 4.42 C ATOM 212 CD1 TYR A 14 -15.509 6.928 11.742 1.00 53.34 C ATOM 213 CD2 TYR A 14 -13.245 7.515 12.235 1.00 41.55 C ATOM 214 CE1 TYR A 14 -15.935 7.535 12.977 1.00 41.30 C ATOM 215 CE2 TYR A 14 -13.671 8.122 13.469 1.00 55.51 C ATOM 216 CZ TYR A 14 -14.995 8.101 13.779 1.00 42.45 C ATOM 217 OH TYR A 14 -15.397 8.674 14.946 1.00 60.40 O ATOM 0 H TYR A 14 -12.518 6.198 8.039 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.314 6.590 8.610 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -13.998 5.233 10.094 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -12.632 6.329 10.028 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -16.235 6.470 11.087 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -12.199 7.516 11.966 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -16.977 7.540 13.259 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -12.955 8.584 14.133 1.00 55.51 H new ATOM 0 HH TYR A 14 -14.618 9.037 15.417 1.00 60.40 H new ATOM 227 N ALA A 15 -13.215 9.058 9.213 1.00 33.33 N ATOM 228 CA ALA A 15 -13.137 10.493 9.431 1.00 61.23 C ATOM 229 C ALA A 15 -13.489 11.222 8.134 1.00 51.23 C ATOM 230 O ALA A 15 -14.342 12.108 8.127 1.00 13.42 O ATOM 231 CB ALA A 15 -11.741 10.856 9.943 1.00 42.44 C ATOM 0 H ALA A 15 -12.315 8.579 9.195 1.00 33.33 H new ATOM 0 HA ALA A 15 -13.855 10.805 10.190 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -11.682 11.932 10.107 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -11.551 10.335 10.881 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -10.995 10.560 9.206 1.00 42.44 H new ATOM 237 N PHE A 16 -12.816 10.821 7.065 1.00 72.32 N ATOM 238 CA PHE A 16 -13.048 11.426 5.764 1.00 10.04 C ATOM 239 C PHE A 16 -14.474 11.157 5.280 1.00 61.43 C ATOM 240 O PHE A 16 -15.212 12.088 4.964 1.00 11.24 O ATOM 241 CB PHE A 16 -12.061 10.780 4.789 1.00 75.50 C ATOM 242 CG PHE A 16 -11.916 11.530 3.463 1.00 65.01 C ATOM 243 CD1 PHE A 16 -12.720 12.593 3.191 1.00 2.10 C ATOM 244 CD2 PHE A 16 -10.983 11.134 2.556 1.00 14.42 C ATOM 245 CE1 PHE A 16 -12.585 13.290 1.961 1.00 4.54 C ATOM 246 CE2 PHE A 16 -10.847 11.830 1.326 1.00 32.25 C ATOM 247 CZ PHE A 16 -11.651 12.893 1.055 1.00 75.03 C ATOM 0 H PHE A 16 -12.110 10.085 7.073 1.00 72.32 H new ATOM 0 HA PHE A 16 -12.912 12.506 5.826 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -11.084 10.715 5.267 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -12.384 9.759 4.584 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -13.461 12.907 3.911 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -10.345 10.290 2.772 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -13.223 14.134 1.745 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -10.106 11.516 0.606 1.00 32.25 H new ATOM 0 HZ PHE A 16 -11.548 13.423 0.119 1.00 75.03 H new ATOM 257 N GLY A 17 -14.820 9.879 5.240 1.00 31.25 N ATOM 258 CA GLY A 17 -16.145 9.475 4.800 1.00 1.51 C ATOM 259 C GLY A 17 -17.228 10.086 5.693 1.00 71.55 C ATOM 260 O GLY A 17 -18.384 10.190 5.287 1.00 12.31 O ATOM 0 H GLY A 17 -14.206 9.109 5.505 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -16.301 9.788 3.767 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.223 8.388 4.819 1.00 1.51 H new ATOM 264 N ALA A 18 -16.814 10.473 6.890 1.00 10.12 N ATOM 265 CA ALA A 18 -17.735 11.070 7.843 1.00 31.33 C ATOM 266 C ALA A 18 -18.079 12.490 7.390 1.00 53.22 C ATOM 267 O ALA A 18 -19.252 12.854 7.318 1.00 31.25 O ATOM 268 CB ALA A 18 -17.113 11.038 9.240 1.00 62.04 C ATOM 0 H ALA A 18 -15.854 10.385 7.222 1.00 10.12 H new ATOM 0 HA ALA A 18 -18.665 10.503 7.887 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.803 11.485 9.956 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.913 10.005 9.526 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -16.179 11.600 9.236 1.00 62.04 H new ATOM 274 N VAL A 19 -17.037 13.254 7.097 1.00 75.24 N ATOM 275 CA VAL A 19 -17.216 14.625 6.654 1.00 21.44 C ATOM 276 C VAL A 19 -17.905 14.630 5.289 1.00 20.13 C ATOM 277 O VAL A 19 -18.736 15.493 5.012 1.00 40.13 O ATOM 278 CB VAL A 19 -15.869 15.353 6.648 1.00 35.54 C ATOM 279 CG1 VAL A 19 -15.318 15.501 8.067 1.00 33.10 C ATOM 280 CG2 VAL A 19 -14.864 14.638 5.741 1.00 4.32 C ATOM 0 H VAL A 19 -16.066 12.949 7.158 1.00 75.24 H new ATOM 0 HA VAL A 19 -17.861 15.169 7.345 1.00 21.44 H new ATOM 0 HB VAL A 19 -16.031 16.353 6.247 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -14.361 16.021 8.033 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -16.021 16.073 8.672 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -15.179 14.514 8.508 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -13.916 15.175 5.754 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -14.710 13.620 6.100 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -15.250 14.609 4.722 1.00 4.32 H new ATOM 290 N GLU A 20 -17.532 13.657 4.470 1.00 53.44 N ATOM 291 CA GLU A 20 -18.104 13.538 3.140 1.00 24.40 C ATOM 292 C GLU A 20 -19.586 13.170 3.230 1.00 34.13 C ATOM 293 O GLU A 20 -20.378 13.555 2.372 1.00 2.22 O ATOM 294 CB GLU A 20 -17.335 12.514 2.302 1.00 23.33 C ATOM 295 CG GLU A 20 -15.868 12.922 2.150 1.00 70.53 C ATOM 296 CD GLU A 20 -15.623 13.596 0.797 1.00 11.13 C ATOM 297 OE1 GLU A 20 -15.384 14.812 0.746 1.00 71.23 O ATOM 298 OE2 GLU A 20 -15.689 12.809 -0.223 1.00 34.11 O ATOM 0 H GLU A 20 -16.841 12.944 4.702 1.00 53.44 H new ATOM 0 HA GLU A 20 -18.019 14.504 2.642 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -17.397 11.533 2.773 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -17.795 12.424 1.318 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -15.591 13.603 2.955 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -15.231 12.043 2.243 1.00 70.53 H new ATOM 306 N ARG A 21 -19.916 12.427 4.277 1.00 31.12 N ATOM 307 CA ARG A 21 -21.289 12.003 4.490 1.00 13.02 C ATOM 308 C ARG A 21 -22.222 13.216 4.519 1.00 41.42 C ATOM 309 O ARG A 21 -23.359 13.140 4.057 1.00 24.24 O ATOM 310 CB ARG A 21 -21.429 11.230 5.803 1.00 43.11 C ATOM 311 CG ARG A 21 -21.780 9.764 5.541 1.00 43.42 C ATOM 312 CD ARG A 21 -21.589 8.920 6.803 1.00 4.14 C ATOM 313 NE ARG A 21 -20.397 8.056 6.659 1.00 25.42 N ATOM 314 CZ ARG A 21 -19.817 7.390 7.679 1.00 62.14 C ATOM 315 NH1 ARG A 21 -20.317 7.482 8.930 1.00 72.23 N ATOM 316 NH2 ARG A 21 -18.754 6.645 7.436 1.00 31.42 N ATOM 0 H ARG A 21 -19.256 12.108 4.986 1.00 31.12 H new ATOM 0 HA ARG A 21 -21.565 11.348 3.664 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -20.497 11.290 6.365 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -22.203 11.689 6.419 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -22.813 9.689 5.202 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -21.152 9.374 4.740 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -21.475 9.570 7.671 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -22.473 8.307 6.978 1.00 4.14 H new ATOM 0 HE ARG A 21 -19.988 7.958 5.730 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -21.139 8.058 9.109 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -19.872 6.975 9.695 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -18.383 6.579 6.488 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -18.304 6.135 8.196 1.00 31.42 H new ATOM 329 N ALA A 22 -21.705 14.306 5.066 1.00 25.01 N ATOM 330 CA ALA A 22 -22.477 15.534 5.161 1.00 13.32 C ATOM 331 C ALA A 22 -22.714 16.093 3.757 1.00 3.22 C ATOM 332 O ALA A 22 -23.813 16.545 3.442 1.00 34.04 O ATOM 333 CB ALA A 22 -21.747 16.526 6.069 1.00 13.24 C ATOM 0 H ALA A 22 -20.761 14.365 5.448 1.00 25.01 H new ATOM 0 HA ALA A 22 -23.453 15.341 5.607 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -22.325 17.447 6.141 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -21.631 16.092 7.062 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -20.764 16.746 5.652 1.00 13.24 H new ATOM 339 N VAL A 23 -21.663 16.043 2.950 1.00 25.41 N ATOM 340 CA VAL A 23 -21.742 16.539 1.587 1.00 13.32 C ATOM 341 C VAL A 23 -22.860 15.804 0.847 1.00 62.22 C ATOM 342 O VAL A 23 -23.353 16.282 -0.174 1.00 41.33 O ATOM 343 CB VAL A 23 -20.381 16.405 0.902 1.00 61.24 C ATOM 344 CG1 VAL A 23 -20.442 16.911 -0.542 1.00 13.45 C ATOM 345 CG2 VAL A 23 -19.294 17.136 1.693 1.00 40.44 C ATOM 0 H VAL A 23 -20.753 15.666 3.215 1.00 25.41 H new ATOM 0 HA VAL A 23 -21.990 17.600 1.579 1.00 13.32 H new ATOM 0 HB VAL A 23 -20.122 15.347 0.876 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -19.462 16.805 -1.007 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -21.174 16.328 -1.101 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -20.734 17.961 -0.548 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -18.337 17.025 1.184 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -19.546 18.194 1.765 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -19.224 16.711 2.694 1.00 40.44 H new ATOM 355 N LEU A 24 -23.228 14.651 1.389 1.00 12.00 N ATOM 356 CA LEU A 24 -24.279 13.845 0.791 1.00 11.05 C ATOM 357 C LEU A 24 -25.601 14.124 1.509 1.00 5.54 C ATOM 358 O LEU A 24 -26.669 14.039 0.905 1.00 33.33 O ATOM 359 CB LEU A 24 -23.883 12.367 0.786 1.00 25.20 C ATOM 360 CG LEU A 24 -22.440 12.062 0.374 1.00 52.31 C ATOM 361 CD1 LEU A 24 -22.268 10.578 0.042 1.00 60.34 C ATOM 362 CD2 LEU A 24 -21.997 12.962 -0.780 1.00 44.02 C ATOM 0 H LEU A 24 -22.817 14.257 2.235 1.00 12.00 H new ATOM 0 HA LEU A 24 -24.420 14.118 -0.255 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -24.048 11.963 1.785 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -24.553 11.834 0.112 1.00 25.20 H new ATOM 0 HG LEU A 24 -21.789 12.281 1.220 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -21.235 10.387 -0.248 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -22.516 9.978 0.918 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -22.931 10.310 -0.781 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -20.969 12.724 -1.053 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -22.647 12.798 -1.639 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -22.059 14.006 -0.472 1.00 44.02 H new ATOM 374 N GLY A 25 -25.485 14.453 2.787 1.00 31.43 N ATOM 375 CA GLY A 25 -26.658 14.745 3.594 1.00 73.02 C ATOM 376 C GLY A 25 -27.013 13.560 4.495 1.00 31.34 C ATOM 377 O GLY A 25 -28.138 13.064 4.459 1.00 12.43 O ATOM 0 H GLY A 25 -24.597 14.524 3.284 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -26.473 15.628 4.205 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -27.502 14.978 2.945 1.00 73.02 H new ATOM 381 N GLY A 26 -26.032 13.141 5.281 1.00 0.50 N ATOM 382 CA GLY A 26 -26.228 12.023 6.189 1.00 61.40 C ATOM 383 C GLY A 26 -26.483 12.515 7.615 1.00 23.03 C ATOM 384 O GLY A 26 -27.537 13.080 7.901 1.00 15.52 O ATOM 0 H GLY A 26 -25.100 13.555 5.308 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -27.071 11.419 5.852 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -25.349 11.379 6.174 1.00 61.40 H new ATOM 388 N SER A 27 -25.500 12.281 8.473 1.00 13.12 N ATOM 389 CA SER A 27 -25.606 12.693 9.862 1.00 34.11 C ATOM 390 C SER A 27 -24.242 12.582 10.545 1.00 13.05 C ATOM 391 O SER A 27 -23.264 12.166 9.925 1.00 33.04 O ATOM 392 CB SER A 27 -26.644 11.852 10.608 1.00 4.33 C ATOM 393 OG SER A 27 -26.710 10.519 10.108 1.00 0.23 O ATOM 0 H SER A 27 -24.627 11.811 8.233 1.00 13.12 H new ATOM 0 HA SER A 27 -25.935 13.732 9.887 1.00 34.11 H new ATOM 0 HB2 SER A 27 -26.397 11.829 11.669 1.00 4.33 H new ATOM 0 HB3 SER A 27 -27.623 12.322 10.518 1.00 4.33 H new ATOM 0 HG SER A 27 -27.382 10.014 10.611 1.00 0.23 H new ATOM 399 N ARG A 28 -24.219 12.961 11.814 1.00 70.33 N ATOM 400 CA ARG A 28 -22.991 12.910 12.589 1.00 43.53 C ATOM 401 C ARG A 28 -21.876 13.670 11.868 1.00 22.32 C ATOM 402 O ARG A 28 -20.896 13.071 11.428 1.00 72.04 O ATOM 403 CB ARG A 28 -22.545 11.465 12.822 1.00 60.53 C ATOM 404 CG ARG A 28 -23.687 10.626 13.399 1.00 63.52 C ATOM 405 CD ARG A 28 -23.345 10.129 14.805 1.00 24.21 C ATOM 406 NE ARG A 28 -24.240 9.011 15.180 1.00 52.41 N ATOM 407 CZ ARG A 28 -24.133 7.759 14.686 1.00 1.45 C ATOM 408 NH1 ARG A 28 -23.168 7.453 13.794 1.00 72.51 N ATOM 409 NH2 ARG A 28 -24.988 6.837 15.090 1.00 75.44 N ATOM 0 H ARG A 28 -25.032 13.305 12.325 1.00 70.33 H new ATOM 0 HA ARG A 28 -23.189 13.377 13.554 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -22.207 11.029 11.882 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -21.695 11.448 13.505 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -24.600 11.221 13.432 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -23.884 9.775 12.746 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -22.306 9.801 14.841 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -23.447 10.943 15.522 1.00 24.21 H new ATOM 0 HE ARG A 28 -24.983 9.198 15.853 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -22.511 8.170 13.487 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -23.095 6.504 13.427 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -25.715 7.076 15.765 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -24.922 5.886 14.727 1.00 75.44 H new ATOM 422 N ASP A 29 -22.063 14.978 11.768 1.00 43.15 N ATOM 423 CA ASP A 29 -21.085 15.826 11.107 1.00 14.34 C ATOM 424 C ASP A 29 -20.530 16.836 12.114 1.00 64.13 C ATOM 425 O ASP A 29 -20.236 17.976 11.757 1.00 34.24 O ATOM 426 CB ASP A 29 -21.721 16.606 9.957 1.00 21.22 C ATOM 427 CG ASP A 29 -22.738 17.669 10.380 1.00 54.34 C ATOM 428 OD1 ASP A 29 -22.367 18.769 10.814 1.00 54.13 O ATOM 429 OD2 ASP A 29 -23.974 17.325 10.246 1.00 74.13 O ATOM 0 H ASP A 29 -22.877 15.471 12.134 1.00 43.15 H new ATOM 0 HA ASP A 29 -20.294 15.187 10.715 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -20.929 17.090 9.385 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -22.213 15.900 9.288 1.00 21.22 H new ATOM 435 N TYR A 30 -20.402 16.381 13.352 1.00 41.51 N ATOM 436 CA TYR A 30 -19.887 17.231 14.411 1.00 11.53 C ATOM 437 C TYR A 30 -18.728 16.552 15.145 1.00 53.13 C ATOM 438 O TYR A 30 -18.943 15.811 16.102 1.00 73.45 O ATOM 439 CB TYR A 30 -21.046 17.433 15.390 1.00 62.12 C ATOM 440 CG TYR A 30 -21.788 18.758 15.211 1.00 0.24 C ATOM 441 CD1 TYR A 30 -22.568 18.967 14.092 1.00 52.24 C ATOM 442 CD2 TYR A 30 -21.677 19.746 16.169 1.00 44.31 C ATOM 443 CE1 TYR A 30 -23.267 20.215 13.924 1.00 64.24 C ATOM 444 CE2 TYR A 30 -22.376 20.994 16.000 1.00 70.11 C ATOM 445 CZ TYR A 30 -23.137 21.166 14.886 1.00 33.21 C ATOM 446 OH TYR A 30 -23.797 22.345 14.726 1.00 50.52 O ATOM 0 H TYR A 30 -20.646 15.435 13.645 1.00 41.51 H new ATOM 0 HA TYR A 30 -19.515 18.171 14.002 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -21.754 16.613 15.272 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -20.661 17.378 16.408 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -22.654 18.195 13.342 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -21.066 19.583 17.045 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -23.881 20.391 13.053 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -22.298 21.776 16.741 1.00 70.11 H new ATOM 0 HH TYR A 30 -23.613 22.929 15.491 1.00 50.52 H new ATOM 456 N ASN A 31 -17.524 16.830 14.666 1.00 24.23 N ATOM 457 CA ASN A 31 -16.331 16.255 15.264 1.00 24.22 C ATOM 458 C ASN A 31 -15.410 17.382 15.739 1.00 75.13 C ATOM 459 O ASN A 31 -14.189 17.262 15.666 1.00 72.02 O ATOM 460 CB ASN A 31 -15.559 15.410 14.249 1.00 4.34 C ATOM 461 CG ASN A 31 -14.375 14.703 14.912 1.00 24.52 C ATOM 462 OD1 ASN A 31 -13.244 15.159 14.871 1.00 4.53 O ATOM 463 ND2 ASN A 31 -14.697 13.567 15.523 1.00 11.34 N ATOM 0 H ASN A 31 -17.349 17.445 13.871 1.00 24.23 H new ATOM 0 HA ASN A 31 -16.642 15.624 16.097 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -16.225 14.671 13.804 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -15.201 16.045 13.439 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -13.977 13.020 15.995 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -15.664 13.242 15.519 1.00 11.34 H new ATOM 470 N LYS A 32 -16.033 18.451 16.214 1.00 20.01 N ATOM 471 CA LYS A 32 -15.285 19.597 16.701 1.00 20.33 C ATOM 472 C LYS A 32 -14.856 19.343 18.147 1.00 41.32 C ATOM 473 O LYS A 32 -15.505 18.589 18.869 1.00 2.20 O ATOM 474 CB LYS A 32 -16.095 20.883 16.517 1.00 1.13 C ATOM 475 CG LYS A 32 -16.163 21.281 15.041 1.00 15.21 C ATOM 476 CD LYS A 32 -17.499 21.949 14.714 1.00 71.15 C ATOM 477 CE LYS A 32 -17.345 23.469 14.624 1.00 1.35 C ATOM 478 NZ LYS A 32 -18.036 23.990 13.424 1.00 64.44 N ATOM 0 H LYS A 32 -17.047 18.547 16.272 1.00 20.01 H new ATOM 0 HA LYS A 32 -14.375 19.734 16.117 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -17.103 20.741 16.906 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -15.641 21.689 17.094 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -15.345 21.962 14.806 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -16.032 20.398 14.416 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -17.881 21.562 13.769 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -18.232 21.699 15.481 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -17.756 23.936 15.519 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -16.288 23.732 14.585 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -17.921 25.023 13.378 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -17.625 23.558 12.572 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -19.048 23.756 13.477 1.00 64.44 H new TER 491 LYS A 32