USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -106:sc= 0.118 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -117:sc= 0.803 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.705 K(o=-0.7,f=-0.1) USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= 0.101 (180deg=0.0309) USER MOD Single : A 20 ASN : amide:sc= 0.393 K(o=0.39,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ -162:sc= 0.627 (180deg=0.54) USER MOD Single : A 31 THR OG1 : rot 87:sc= 0.703 USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= -0.0314 (180deg=-0.226) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.845 -11.091 -3.438 1.00 14.35 N ATOM 2 CA GLN A 1 -3.560 -10.487 -4.763 1.00 21.31 C ATOM 3 C GLN A 1 -2.601 -9.299 -4.585 1.00 61.40 C ATOM 4 O GLN A 1 -2.485 -8.745 -3.478 1.00 44.54 O ATOM 5 CB GLN A 1 -4.896 -10.036 -5.424 1.00 53.44 C ATOM 6 CG GLN A 1 -4.793 -9.598 -6.896 1.00 11.35 C ATOM 7 CD GLN A 1 -6.124 -9.120 -7.470 1.00 25.00 C ATOM 8 OE1 GLN A 1 -6.454 -7.933 -7.421 1.00 64.43 O ATOM 9 NE2 GLN A 1 -6.914 -10.042 -7.994 1.00 74.23 N ATOM 0 H1 GLN A 1 -3.336 -11.994 -3.351 1.00 14.35 H new ATOM 0 H2 GLN A 1 -3.532 -10.443 -2.687 1.00 14.35 H new ATOM 0 H3 GLN A 1 -4.867 -11.260 -3.346 1.00 14.35 H new ATOM 0 HA GLN A 1 -3.084 -11.219 -5.416 1.00 21.31 H new ATOM 0 HB2 GLN A 1 -5.610 -10.857 -5.357 1.00 53.44 H new ATOM 0 HB3 GLN A 1 -5.306 -9.209 -4.845 1.00 53.44 H new ATOM 0 HG2 GLN A 1 -4.058 -8.797 -6.981 1.00 11.35 H new ATOM 0 HG3 GLN A 1 -4.425 -10.432 -7.493 1.00 11.35 H new ATOM 0 HE21 GLN A 1 -6.613 -11.016 -8.020 1.00 74.23 H new ATOM 0 HE22 GLN A 1 -7.824 -9.779 -8.372 1.00 74.23 H new ATOM 20 N CYS A 2 -1.900 -8.925 -5.673 1.00 41.04 N ATOM 21 CA CYS A 2 -1.025 -7.741 -5.712 1.00 13.42 C ATOM 22 C CYS A 2 -1.872 -6.449 -5.669 1.00 34.52 C ATOM 23 O CYS A 2 -2.358 -5.967 -6.705 1.00 65.14 O ATOM 24 CB CYS A 2 -0.117 -7.783 -6.958 1.00 71.51 C ATOM 25 SG CYS A 2 0.988 -9.226 -7.000 1.00 2.54 S ATOM 0 H CYS A 2 -1.926 -9.440 -6.553 1.00 41.04 H new ATOM 0 HA CYS A 2 -0.380 -7.747 -4.833 1.00 13.42 H new ATOM 0 HB2 CYS A 2 -0.740 -7.786 -7.852 1.00 71.51 H new ATOM 0 HB3 CYS A 2 0.484 -6.874 -6.991 1.00 71.51 H new ATOM 30 N TYR A 3 -2.070 -5.931 -4.448 1.00 52.30 N ATOM 31 CA TYR A 3 -2.932 -4.771 -4.184 1.00 1.32 C ATOM 32 C TYR A 3 -2.310 -3.488 -4.752 1.00 53.41 C ATOM 33 O TYR A 3 -1.177 -3.137 -4.413 1.00 61.02 O ATOM 34 CB TYR A 3 -3.162 -4.624 -2.664 1.00 1.31 C ATOM 35 CG TYR A 3 -4.280 -3.649 -2.266 1.00 51.12 C ATOM 36 CD1 TYR A 3 -5.589 -3.837 -2.714 1.00 33.14 C ATOM 37 CD2 TYR A 3 -4.035 -2.551 -1.428 1.00 54.53 C ATOM 38 CE1 TYR A 3 -6.600 -2.968 -2.348 1.00 11.24 C ATOM 39 CE2 TYR A 3 -5.042 -1.688 -1.063 1.00 21.43 C ATOM 40 CZ TYR A 3 -6.319 -1.896 -1.521 1.00 13.51 C ATOM 41 OH TYR A 3 -7.319 -1.026 -1.149 1.00 33.23 O ATOM 0 H TYR A 3 -1.632 -6.310 -3.608 1.00 52.30 H new ATOM 0 HA TYR A 3 -3.890 -4.932 -4.678 1.00 1.32 H new ATOM 0 HB2 TYR A 3 -3.393 -5.606 -2.250 1.00 1.31 H new ATOM 0 HB3 TYR A 3 -2.232 -4.294 -2.202 1.00 1.31 H new ATOM 0 HD1 TYR A 3 -5.815 -4.675 -3.357 1.00 33.14 H new ATOM 0 HD2 TYR A 3 -3.034 -2.379 -1.061 1.00 54.53 H new ATOM 0 HE1 TYR A 3 -7.606 -3.126 -2.707 1.00 11.24 H new ATOM 0 HE2 TYR A 3 -4.828 -0.849 -0.418 1.00 21.43 H new ATOM 0 HH TYR A 3 -6.948 -0.331 -0.566 1.00 33.23 H new ATOM 51 N THR A 4 -3.060 -2.814 -5.625 1.00 41.52 N ATOM 52 CA THR A 4 -2.648 -1.559 -6.258 1.00 50.22 C ATOM 53 C THR A 4 -3.446 -0.392 -5.641 1.00 41.23 C ATOM 54 O THR A 4 -4.671 -0.474 -5.513 1.00 73.21 O ATOM 55 CB THR A 4 -2.864 -1.637 -7.800 1.00 22.12 C ATOM 56 OG1 THR A 4 -2.280 -2.859 -8.286 1.00 13.44 O ATOM 57 CG2 THR A 4 -2.223 -0.451 -8.545 1.00 21.14 C ATOM 0 H THR A 4 -3.985 -3.129 -5.917 1.00 41.52 H new ATOM 0 HA THR A 4 -1.586 -1.389 -6.080 1.00 50.22 H new ATOM 0 HB THR A 4 -3.937 -1.604 -7.987 1.00 22.12 H new ATOM 0 HG1 THR A 4 -2.411 -2.921 -9.255 1.00 13.44 H new ATOM 0 HG21 THR A 4 -2.402 -0.554 -9.615 1.00 21.14 H new ATOM 0 HG22 THR A 4 -2.663 0.481 -8.191 1.00 21.14 H new ATOM 0 HG23 THR A 4 -1.149 -0.440 -8.357 1.00 21.14 H new ATOM 65 N PHE A 5 -2.740 0.676 -5.240 1.00 62.52 N ATOM 66 CA PHE A 5 -3.331 1.826 -4.521 1.00 70.31 C ATOM 67 C PHE A 5 -2.540 3.091 -4.837 1.00 4.23 C ATOM 68 O PHE A 5 -1.308 3.074 -4.800 1.00 2.03 O ATOM 69 CB PHE A 5 -3.351 1.543 -2.986 1.00 63.31 C ATOM 70 CG PHE A 5 -2.057 0.951 -2.408 1.00 24.12 C ATOM 71 CD1 PHE A 5 -1.793 -0.409 -2.540 1.00 13.04 C ATOM 72 CD2 PHE A 5 -1.121 1.726 -1.724 1.00 23.01 C ATOM 73 CE1 PHE A 5 -0.664 -0.981 -2.016 1.00 60.51 C ATOM 74 CE2 PHE A 5 0.022 1.147 -1.189 1.00 55.45 C ATOM 75 CZ PHE A 5 0.249 -0.213 -1.342 1.00 2.44 C ATOM 0 H PHE A 5 -1.738 0.771 -5.404 1.00 62.52 H new ATOM 0 HA PHE A 5 -4.360 1.973 -4.851 1.00 70.31 H new ATOM 0 HB2 PHE A 5 -3.568 2.475 -2.465 1.00 63.31 H new ATOM 0 HB3 PHE A 5 -4.171 0.859 -2.771 1.00 63.31 H new ATOM 0 HD1 PHE A 5 -2.498 -1.031 -3.071 1.00 13.04 H new ATOM 0 HD2 PHE A 5 -1.287 2.787 -1.609 1.00 23.01 H new ATOM 0 HE1 PHE A 5 -0.493 -2.041 -2.134 1.00 60.51 H new ATOM 0 HE2 PHE A 5 0.735 1.756 -0.653 1.00 55.45 H new ATOM 0 HZ PHE A 5 1.141 -0.664 -0.932 1.00 2.44 H new ATOM 85 N ARG A 6 -3.247 4.194 -5.094 1.00 41.14 N ATOM 86 CA ARG A 6 -2.641 5.449 -5.551 1.00 63.24 C ATOM 87 C ARG A 6 -2.647 6.490 -4.440 1.00 73.44 C ATOM 88 O ARG A 6 -3.702 6.825 -3.890 1.00 50.12 O ATOM 89 CB ARG A 6 -3.365 5.980 -6.816 1.00 60.14 C ATOM 90 CG ARG A 6 -2.744 7.274 -7.401 1.00 62.00 C ATOM 91 CD ARG A 6 -3.333 7.666 -8.764 1.00 34.40 C ATOM 92 NE ARG A 6 -2.776 8.933 -9.252 1.00 44.31 N ATOM 93 CZ ARG A 6 -1.742 9.066 -10.091 1.00 32.33 C ATOM 94 NH1 ARG A 6 -1.099 8.004 -10.578 1.00 14.31 N ATOM 95 NH2 ARG A 6 -1.355 10.276 -10.446 1.00 15.25 N ATOM 0 H ARG A 6 -4.261 4.243 -4.991 1.00 41.14 H new ATOM 0 HA ARG A 6 -1.603 5.249 -5.816 1.00 63.24 H new ATOM 0 HB2 ARG A 6 -3.352 5.205 -7.582 1.00 60.14 H new ATOM 0 HB3 ARG A 6 -4.410 6.169 -6.571 1.00 60.14 H new ATOM 0 HG2 ARG A 6 -2.897 8.093 -6.698 1.00 62.00 H new ATOM 0 HG3 ARG A 6 -1.667 7.138 -7.503 1.00 62.00 H new ATOM 0 HD2 ARG A 6 -3.131 6.877 -9.488 1.00 34.40 H new ATOM 0 HD3 ARG A 6 -4.416 7.753 -8.681 1.00 34.40 H new ATOM 0 HE ARG A 6 -3.218 9.791 -8.921 1.00 44.31 H new ATOM 0 HH11 ARG A 6 -1.393 7.064 -10.312 1.00 14.31 H new ATOM 0 HH12 ARG A 6 -0.314 8.132 -11.216 1.00 14.31 H new ATOM 0 HH21 ARG A 6 -1.842 11.095 -10.082 1.00 15.25 H new ATOM 0 HH22 ARG A 6 -0.568 10.393 -11.085 1.00 15.25 H new ATOM 109 N SER A 7 -1.446 6.987 -4.110 1.00 43.50 N ATOM 110 CA SER A 7 -1.266 8.092 -3.180 1.00 53.25 C ATOM 111 C SER A 7 -1.270 9.399 -3.964 1.00 33.35 C ATOM 112 O SER A 7 -0.452 9.567 -4.884 1.00 23.23 O ATOM 113 CB SER A 7 0.053 7.926 -2.394 1.00 72.44 C ATOM 114 OG SER A 7 0.100 8.783 -1.266 1.00 14.13 O ATOM 0 H SER A 7 -0.571 6.625 -4.488 1.00 43.50 H new ATOM 0 HA SER A 7 -2.082 8.102 -2.457 1.00 53.25 H new ATOM 0 HB2 SER A 7 0.156 6.891 -2.069 1.00 72.44 H new ATOM 0 HB3 SER A 7 0.897 8.140 -3.050 1.00 72.44 H new ATOM 0 HG SER A 7 0.837 9.421 -1.370 1.00 14.13 H new ATOM 120 N GLU A 8 -2.212 10.294 -3.618 1.00 50.45 N ATOM 121 CA GLU A 8 -2.207 11.689 -4.093 1.00 52.21 C ATOM 122 C GLU A 8 -0.934 12.387 -3.589 1.00 52.04 C ATOM 123 O GLU A 8 -0.344 13.216 -4.286 1.00 15.35 O ATOM 124 CB GLU A 8 -3.468 12.452 -3.603 1.00 30.05 C ATOM 125 CG GLU A 8 -4.808 11.850 -4.077 1.00 65.03 C ATOM 126 CD GLU A 8 -6.011 12.733 -3.701 1.00 44.35 C ATOM 127 OE1 GLU A 8 -6.563 12.589 -2.586 1.00 15.25 O ATOM 128 OE2 GLU A 8 -6.407 13.592 -4.520 1.00 1.42 O ATOM 0 H GLU A 8 -2.995 10.072 -3.004 1.00 50.45 H new ATOM 0 HA GLU A 8 -2.222 11.690 -5.183 1.00 52.21 H new ATOM 0 HB2 GLU A 8 -3.461 12.477 -2.513 1.00 30.05 H new ATOM 0 HB3 GLU A 8 -3.407 13.485 -3.946 1.00 30.05 H new ATOM 0 HG2 GLU A 8 -4.782 11.717 -5.159 1.00 65.03 H new ATOM 0 HG3 GLU A 8 -4.935 10.861 -3.637 1.00 65.03 H new ATOM 135 N CYS A 9 -0.526 12.011 -2.367 1.00 55.31 N ATOM 136 CA CYS A 9 0.749 12.413 -1.757 1.00 25.31 C ATOM 137 C CYS A 9 1.901 11.655 -2.463 1.00 53.43 C ATOM 138 O CYS A 9 2.125 10.484 -2.161 1.00 33.10 O ATOM 139 CB CYS A 9 0.724 12.078 -0.246 1.00 71.43 C ATOM 140 SG CYS A 9 -0.787 12.609 0.638 1.00 3.21 S ATOM 0 H CYS A 9 -1.085 11.407 -1.764 1.00 55.31 H new ATOM 0 HA CYS A 9 0.903 13.486 -1.872 1.00 25.31 H new ATOM 0 HB2 CYS A 9 0.837 11.001 -0.126 1.00 71.43 H new ATOM 0 HB3 CYS A 9 1.587 12.544 0.229 1.00 71.43 H new ATOM 145 N THR A 10 2.533 12.342 -3.440 1.00 33.52 N ATOM 146 CA THR A 10 3.613 11.858 -4.360 1.00 62.41 C ATOM 147 C THR A 10 3.051 11.696 -5.786 1.00 2.34 C ATOM 148 O THR A 10 3.793 11.862 -6.762 1.00 4.33 O ATOM 149 CB THR A 10 4.439 10.569 -3.913 1.00 4.51 C ATOM 150 OG1 THR A 10 5.798 10.672 -4.359 1.00 75.21 O ATOM 151 CG2 THR A 10 3.854 9.237 -4.447 1.00 4.05 C ATOM 0 H THR A 10 2.294 13.316 -3.628 1.00 33.52 H new ATOM 0 HA THR A 10 4.368 12.644 -4.319 1.00 62.41 H new ATOM 0 HB THR A 10 4.378 10.545 -2.825 1.00 4.51 H new ATOM 0 HG1 THR A 10 6.296 9.876 -4.078 1.00 75.21 H new ATOM 0 HG21 THR A 10 4.469 8.405 -4.102 1.00 4.05 H new ATOM 0 HG22 THR A 10 2.836 9.113 -4.078 1.00 4.05 H new ATOM 0 HG23 THR A 10 3.846 9.254 -5.537 1.00 4.05 H new ATOM 159 N ASN A 11 1.742 11.381 -5.877 1.00 65.42 N ATOM 160 CA ASN A 11 0.956 11.361 -7.142 1.00 10.10 C ATOM 161 C ASN A 11 1.353 10.151 -8.046 1.00 61.32 C ATOM 162 O ASN A 11 1.378 10.241 -9.276 1.00 63.40 O ATOM 163 CB ASN A 11 1.069 12.753 -7.862 1.00 54.05 C ATOM 164 CG ASN A 11 -0.065 13.054 -8.844 1.00 31.04 C ATOM 165 OD1 ASN A 11 -1.098 13.609 -8.460 1.00 23.50 O ATOM 166 ND2 ASN A 11 0.104 12.702 -10.109 1.00 13.14 N ATOM 0 H ASN A 11 1.185 11.128 -5.061 1.00 65.42 H new ATOM 0 HA ASN A 11 -0.098 11.207 -6.910 1.00 10.10 H new ATOM 0 HB2 ASN A 11 1.096 13.538 -7.106 1.00 54.05 H new ATOM 0 HB3 ASN A 11 2.017 12.795 -8.398 1.00 54.05 H new ATOM 0 HD21 ASN A 11 -0.630 12.888 -10.793 1.00 13.14 H new ATOM 0 HD22 ASN A 11 0.968 12.244 -10.400 1.00 13.14 H new ATOM 173 N LYS A 12 1.645 8.999 -7.394 1.00 43.22 N ATOM 174 CA LYS A 12 1.843 7.690 -8.070 1.00 33.13 C ATOM 175 C LYS A 12 1.044 6.604 -7.343 1.00 41.01 C ATOM 176 O LYS A 12 0.582 6.807 -6.215 1.00 72.42 O ATOM 177 CB LYS A 12 3.344 7.238 -8.130 1.00 51.12 C ATOM 178 CG LYS A 12 4.294 8.087 -9.021 1.00 21.13 C ATOM 179 CD LYS A 12 4.904 9.304 -8.287 1.00 31.55 C ATOM 180 CE LYS A 12 5.803 10.161 -9.192 1.00 22.44 C ATOM 181 NZ LYS A 12 6.452 11.261 -8.436 1.00 23.51 N ATOM 0 H LYS A 12 1.751 8.950 -6.381 1.00 43.22 H new ATOM 0 HA LYS A 12 1.496 7.824 -9.095 1.00 33.13 H new ATOM 0 HB2 LYS A 12 3.740 7.238 -7.114 1.00 51.12 H new ATOM 0 HB3 LYS A 12 3.375 6.208 -8.485 1.00 51.12 H new ATOM 0 HG2 LYS A 12 5.101 7.452 -9.387 1.00 21.13 H new ATOM 0 HG3 LYS A 12 3.744 8.438 -9.894 1.00 21.13 H new ATOM 0 HD2 LYS A 12 4.099 9.924 -7.892 1.00 31.55 H new ATOM 0 HD3 LYS A 12 5.485 8.953 -7.434 1.00 31.55 H new ATOM 0 HE2 LYS A 12 6.568 9.531 -9.647 1.00 22.44 H new ATOM 0 HE3 LYS A 12 5.209 10.579 -10.005 1.00 22.44 H new ATOM 0 HZ1 LYS A 12 6.779 11.992 -9.099 1.00 23.51 H new ATOM 0 HZ2 LYS A 12 5.768 11.676 -7.772 1.00 23.51 H new ATOM 0 HZ3 LYS A 12 7.265 10.886 -7.906 1.00 23.51 H new ATOM 195 N GLU A 13 0.911 5.439 -8.000 1.00 73.10 N ATOM 196 CA GLU A 13 0.322 4.225 -7.401 1.00 3.13 C ATOM 197 C GLU A 13 1.406 3.183 -7.116 1.00 31.24 C ATOM 198 O GLU A 13 2.451 3.153 -7.776 1.00 34.35 O ATOM 199 CB GLU A 13 -0.817 3.600 -8.263 1.00 44.33 C ATOM 200 CG GLU A 13 -0.479 3.289 -9.733 1.00 2.02 C ATOM 201 CD GLU A 13 -0.409 4.549 -10.612 1.00 22.45 C ATOM 202 OE1 GLU A 13 -1.479 5.134 -10.892 1.00 14.44 O ATOM 203 OE2 GLU A 13 0.705 4.976 -10.998 1.00 71.03 O ATOM 0 H GLU A 13 1.210 5.311 -8.967 1.00 73.10 H new ATOM 0 HA GLU A 13 -0.135 4.540 -6.463 1.00 3.13 H new ATOM 0 HB2 GLU A 13 -1.138 2.675 -7.784 1.00 44.33 H new ATOM 0 HB3 GLU A 13 -1.669 4.280 -8.246 1.00 44.33 H new ATOM 0 HG2 GLU A 13 0.477 2.768 -9.778 1.00 2.02 H new ATOM 0 HG3 GLU A 13 -1.231 2.611 -10.138 1.00 2.02 H new ATOM 210 N PHE A 14 1.127 2.337 -6.117 1.00 4.15 N ATOM 211 CA PHE A 14 2.044 1.319 -5.595 1.00 41.54 C ATOM 212 C PHE A 14 1.355 -0.041 -5.664 1.00 12.25 C ATOM 213 O PHE A 14 0.129 -0.116 -5.578 1.00 71.22 O ATOM 214 CB PHE A 14 2.425 1.645 -4.128 1.00 72.54 C ATOM 215 CG PHE A 14 2.915 3.077 -3.950 1.00 51.34 C ATOM 216 CD1 PHE A 14 4.241 3.422 -4.220 1.00 63.14 C ATOM 217 CD2 PHE A 14 2.038 4.089 -3.545 1.00 42.12 C ATOM 218 CE1 PHE A 14 4.672 4.729 -4.085 1.00 51.03 C ATOM 219 CE2 PHE A 14 2.474 5.387 -3.418 1.00 12.31 C ATOM 220 CZ PHE A 14 3.790 5.705 -3.686 1.00 31.21 C ATOM 0 H PHE A 14 0.228 2.343 -5.635 1.00 4.15 H new ATOM 0 HA PHE A 14 2.955 1.304 -6.193 1.00 41.54 H new ATOM 0 HB2 PHE A 14 1.559 1.480 -3.487 1.00 72.54 H new ATOM 0 HB3 PHE A 14 3.202 0.956 -3.797 1.00 72.54 H new ATOM 0 HD1 PHE A 14 4.937 2.660 -4.538 1.00 63.14 H new ATOM 0 HD2 PHE A 14 1.007 3.848 -3.330 1.00 42.12 H new ATOM 0 HE1 PHE A 14 5.701 4.983 -4.293 1.00 51.03 H new ATOM 0 HE2 PHE A 14 1.785 6.159 -3.108 1.00 12.31 H new ATOM 0 HZ PHE A 14 4.128 6.725 -3.582 1.00 31.21 H new ATOM 230 N THR A 15 2.140 -1.108 -5.807 1.00 1.15 N ATOM 231 CA THR A 15 1.619 -2.473 -5.917 1.00 24.13 C ATOM 232 C THR A 15 2.393 -3.383 -4.958 1.00 52.44 C ATOM 233 O THR A 15 3.623 -3.494 -5.060 1.00 13.34 O ATOM 234 CB THR A 15 1.743 -2.982 -7.387 1.00 20.31 C ATOM 235 OG1 THR A 15 1.129 -2.025 -8.278 1.00 10.50 O ATOM 236 CG2 THR A 15 1.088 -4.361 -7.600 1.00 74.41 C ATOM 0 H THR A 15 3.158 -1.052 -5.850 1.00 1.15 H new ATOM 0 HA THR A 15 0.563 -2.486 -5.647 1.00 24.13 H new ATOM 0 HB THR A 15 2.806 -3.090 -7.601 1.00 20.31 H new ATOM 0 HG1 THR A 15 1.207 -2.342 -9.202 1.00 10.50 H new ATOM 0 HG21 THR A 15 1.206 -4.663 -8.641 1.00 74.41 H new ATOM 0 HG22 THR A 15 1.567 -5.095 -6.953 1.00 74.41 H new ATOM 0 HG23 THR A 15 0.027 -4.301 -7.358 1.00 74.41 H new ATOM 244 N VAL A 16 1.678 -4.011 -4.014 1.00 14.41 N ATOM 245 CA VAL A 16 2.283 -4.875 -2.998 1.00 11.52 C ATOM 246 C VAL A 16 1.661 -6.284 -3.061 1.00 22.00 C ATOM 247 O VAL A 16 0.444 -6.474 -2.907 1.00 2.25 O ATOM 248 CB VAL A 16 2.175 -4.220 -1.567 1.00 34.23 C ATOM 249 CG1 VAL A 16 0.720 -4.113 -1.048 1.00 61.13 C ATOM 250 CG2 VAL A 16 3.088 -4.942 -0.556 1.00 52.11 C ATOM 0 H VAL A 16 0.664 -3.932 -3.936 1.00 14.41 H new ATOM 0 HA VAL A 16 3.347 -4.985 -3.205 1.00 11.52 H new ATOM 0 HB VAL A 16 2.527 -3.194 -1.673 1.00 34.23 H new ATOM 0 HG11 VAL A 16 0.719 -3.654 -0.059 1.00 61.13 H new ATOM 0 HG12 VAL A 16 0.133 -3.501 -1.733 1.00 61.13 H new ATOM 0 HG13 VAL A 16 0.282 -5.109 -0.986 1.00 61.13 H new ATOM 0 HG21 VAL A 16 2.993 -4.470 0.422 1.00 52.11 H new ATOM 0 HG22 VAL A 16 2.794 -5.989 -0.483 1.00 52.11 H new ATOM 0 HG23 VAL A 16 4.123 -4.879 -0.891 1.00 52.11 H new ATOM 260 N CYS A 17 2.516 -7.266 -3.352 1.00 53.31 N ATOM 261 CA CYS A 17 2.129 -8.669 -3.496 1.00 34.54 C ATOM 262 C CYS A 17 2.381 -9.398 -2.176 1.00 44.22 C ATOM 263 O CYS A 17 3.503 -9.828 -1.899 1.00 50.34 O ATOM 264 CB CYS A 17 2.918 -9.326 -4.647 1.00 3.34 C ATOM 265 SG CYS A 17 2.734 -8.504 -6.261 1.00 54.23 S ATOM 0 H CYS A 17 3.513 -7.105 -3.496 1.00 53.31 H new ATOM 0 HA CYS A 17 1.068 -8.733 -3.739 1.00 34.54 H new ATOM 0 HB2 CYS A 17 3.975 -9.343 -4.382 1.00 3.34 H new ATOM 0 HB3 CYS A 17 2.597 -10.363 -4.744 1.00 3.34 H new ATOM 270 N ARG A 18 1.353 -9.476 -1.333 1.00 2.02 N ATOM 271 CA ARG A 18 1.393 -10.257 -0.088 1.00 1.34 C ATOM 272 C ARG A 18 0.413 -11.433 -0.239 1.00 4.10 C ATOM 273 O ARG A 18 -0.638 -11.254 -0.855 1.00 60.42 O ATOM 274 CB ARG A 18 1.023 -9.370 1.127 1.00 53.34 C ATOM 275 CG ARG A 18 1.901 -8.104 1.281 1.00 42.23 C ATOM 276 CD ARG A 18 3.388 -8.429 1.536 1.00 40.44 C ATOM 277 NE ARG A 18 4.215 -7.217 1.600 1.00 42.41 N ATOM 278 CZ ARG A 18 5.546 -7.196 1.745 1.00 75.33 C ATOM 279 NH1 ARG A 18 6.256 -8.318 1.857 1.00 52.05 N ATOM 280 NH2 ARG A 18 6.177 -6.036 1.738 1.00 63.13 N ATOM 0 H ARG A 18 0.465 -9.000 -1.490 1.00 2.02 H new ATOM 0 HA ARG A 18 2.400 -10.635 0.091 1.00 1.34 H new ATOM 0 HB2 ARG A 18 -0.020 -9.066 1.036 1.00 53.34 H new ATOM 0 HB3 ARG A 18 1.103 -9.967 2.036 1.00 53.34 H new ATOM 0 HG2 ARG A 18 1.817 -7.498 0.379 1.00 42.23 H new ATOM 0 HG3 ARG A 18 1.520 -7.502 2.106 1.00 42.23 H new ATOM 0 HD2 ARG A 18 3.483 -8.982 2.471 1.00 40.44 H new ATOM 0 HD3 ARG A 18 3.758 -9.078 0.743 1.00 40.44 H new ATOM 0 HE ARG A 18 3.737 -6.319 1.528 1.00 42.41 H new ATOM 0 HH11 ARG A 18 5.786 -9.223 1.833 1.00 52.05 H new ATOM 0 HH12 ARG A 18 7.269 -8.272 1.966 1.00 52.05 H new ATOM 0 HH21 ARG A 18 5.651 -5.170 1.623 1.00 63.13 H new ATOM 0 HH22 ARG A 18 7.191 -6.006 1.848 1.00 63.13 H new ATOM 294 N PRO A 19 0.734 -12.650 0.303 1.00 52.11 N ATOM 295 CA PRO A 19 -0.116 -13.864 0.111 1.00 73.34 C ATOM 296 C PRO A 19 -1.413 -13.836 0.952 1.00 4.54 C ATOM 297 O PRO A 19 -2.315 -14.658 0.741 1.00 53.23 O ATOM 298 CB PRO A 19 0.824 -15.003 0.554 1.00 64.21 C ATOM 299 CG PRO A 19 1.697 -14.378 1.606 1.00 1.33 C ATOM 300 CD PRO A 19 1.937 -12.953 1.144 1.00 45.51 C ATOM 0 HA PRO A 19 -0.478 -13.962 -0.912 1.00 73.34 H new ATOM 0 HB2 PRO A 19 0.264 -15.848 0.953 1.00 64.21 H new ATOM 0 HB3 PRO A 19 1.415 -15.378 -0.281 1.00 64.21 H new ATOM 0 HG2 PRO A 19 1.210 -14.397 2.581 1.00 1.33 H new ATOM 0 HG3 PRO A 19 2.637 -14.920 1.708 1.00 1.33 H new ATOM 0 HD2 PRO A 19 2.021 -12.267 1.987 1.00 45.51 H new ATOM 0 HD3 PRO A 19 2.860 -12.867 0.570 1.00 45.51 H new ATOM 308 N ASN A 20 -1.492 -12.880 1.895 1.00 22.42 N ATOM 309 CA ASN A 20 -2.637 -12.703 2.802 1.00 34.10 C ATOM 310 C ASN A 20 -3.063 -11.214 2.856 1.00 20.34 C ATOM 311 O ASN A 20 -2.238 -10.321 2.579 1.00 5.50 O ATOM 312 CB ASN A 20 -2.283 -13.245 4.225 1.00 2.23 C ATOM 313 CG ASN A 20 -1.009 -12.654 4.851 1.00 72.43 C ATOM 314 OD1 ASN A 20 -0.607 -11.525 4.584 1.00 31.34 O ATOM 315 ND2 ASN A 20 -0.368 -13.418 5.714 1.00 24.51 N ATOM 0 H ASN A 20 -0.749 -12.198 2.050 1.00 22.42 H new ATOM 0 HA ASN A 20 -3.483 -13.275 2.421 1.00 34.10 H new ATOM 0 HB2 ASN A 20 -3.122 -13.046 4.891 1.00 2.23 H new ATOM 0 HB3 ASN A 20 -2.172 -14.328 4.167 1.00 2.23 H new ATOM 0 HD21 ASN A 20 0.476 -13.073 6.172 1.00 24.51 H new ATOM 0 HD22 ASN A 20 -0.716 -14.353 5.924 1.00 24.51 H new ATOM 322 N PRO A 21 -4.366 -10.925 3.182 1.00 32.01 N ATOM 323 CA PRO A 21 -4.846 -9.542 3.424 1.00 53.22 C ATOM 324 C PRO A 21 -4.114 -8.844 4.581 1.00 41.42 C ATOM 325 O PRO A 21 -3.939 -7.638 4.534 1.00 21.34 O ATOM 326 CB PRO A 21 -6.358 -9.719 3.736 1.00 54.04 C ATOM 327 CG PRO A 21 -6.713 -11.035 3.115 1.00 33.01 C ATOM 328 CD PRO A 21 -5.483 -11.901 3.275 1.00 65.40 C ATOM 0 HA PRO A 21 -4.658 -8.899 2.565 1.00 53.22 H new ATOM 0 HB2 PRO A 21 -6.545 -9.723 4.810 1.00 54.04 H new ATOM 0 HB3 PRO A 21 -6.949 -8.907 3.313 1.00 54.04 H new ATOM 0 HG2 PRO A 21 -7.575 -11.483 3.609 1.00 33.01 H new ATOM 0 HG3 PRO A 21 -6.975 -10.915 2.064 1.00 33.01 H new ATOM 0 HD2 PRO A 21 -5.481 -12.425 4.231 1.00 65.40 H new ATOM 0 HD3 PRO A 21 -5.421 -12.660 2.495 1.00 65.40 H new ATOM 336 N GLU A 22 -3.648 -9.640 5.572 1.00 3.41 N ATOM 337 CA GLU A 22 -3.026 -9.139 6.823 1.00 63.21 C ATOM 338 C GLU A 22 -1.846 -8.191 6.552 1.00 23.23 C ATOM 339 O GLU A 22 -1.824 -7.056 7.043 1.00 13.43 O ATOM 340 CB GLU A 22 -2.556 -10.336 7.705 1.00 61.45 C ATOM 341 CG GLU A 22 -3.673 -11.071 8.482 1.00 15.01 C ATOM 342 CD GLU A 22 -4.818 -11.625 7.612 1.00 71.23 C ATOM 343 OE1 GLU A 22 -4.547 -12.434 6.701 1.00 21.54 O ATOM 344 OE2 GLU A 22 -5.998 -11.272 7.853 1.00 71.15 O ATOM 0 H GLU A 22 -3.693 -10.658 5.526 1.00 3.41 H new ATOM 0 HA GLU A 22 -3.787 -8.567 7.354 1.00 63.21 H new ATOM 0 HB2 GLU A 22 -2.047 -11.058 7.066 1.00 61.45 H new ATOM 0 HB3 GLU A 22 -1.820 -9.970 8.421 1.00 61.45 H new ATOM 0 HG2 GLU A 22 -3.226 -11.897 9.036 1.00 15.01 H new ATOM 0 HG3 GLU A 22 -4.095 -10.385 9.217 1.00 15.01 H new ATOM 351 N GLU A 23 -0.873 -8.669 5.769 1.00 12.41 N ATOM 352 CA GLU A 23 0.307 -7.877 5.409 1.00 13.32 C ATOM 353 C GLU A 23 -0.080 -6.727 4.464 1.00 32.11 C ATOM 354 O GLU A 23 0.483 -5.654 4.577 1.00 30.44 O ATOM 355 CB GLU A 23 1.421 -8.788 4.811 1.00 50.04 C ATOM 356 CG GLU A 23 2.396 -9.399 5.849 1.00 14.44 C ATOM 357 CD GLU A 23 1.714 -10.090 7.049 1.00 41.04 C ATOM 358 OE1 GLU A 23 1.398 -11.295 6.964 1.00 63.14 O ATOM 359 OE2 GLU A 23 1.504 -9.430 8.092 1.00 74.14 O ATOM 0 H GLU A 23 -0.881 -9.608 5.370 1.00 12.41 H new ATOM 0 HA GLU A 23 0.717 -7.425 6.312 1.00 13.32 H new ATOM 0 HB2 GLU A 23 0.948 -9.599 4.258 1.00 50.04 H new ATOM 0 HB3 GLU A 23 1.998 -8.206 4.092 1.00 50.04 H new ATOM 0 HG2 GLU A 23 3.034 -10.125 5.344 1.00 14.44 H new ATOM 0 HG3 GLU A 23 3.047 -8.609 6.224 1.00 14.44 H new ATOM 366 N VAL A 24 -1.080 -6.948 3.579 1.00 33.54 N ATOM 367 CA VAL A 24 -1.579 -5.892 2.674 1.00 23.31 C ATOM 368 C VAL A 24 -2.228 -4.737 3.474 1.00 44.14 C ATOM 369 O VAL A 24 -2.105 -3.580 3.081 1.00 22.30 O ATOM 370 CB VAL A 24 -2.594 -6.444 1.600 1.00 0.11 C ATOM 371 CG1 VAL A 24 -3.226 -5.303 0.772 1.00 64.53 C ATOM 372 CG2 VAL A 24 -1.916 -7.468 0.661 1.00 41.23 C ATOM 0 H VAL A 24 -1.554 -7.845 3.474 1.00 33.54 H new ATOM 0 HA VAL A 24 -0.711 -5.511 2.137 1.00 23.31 H new ATOM 0 HB VAL A 24 -3.390 -6.948 2.147 1.00 0.11 H new ATOM 0 HG11 VAL A 24 -3.919 -5.723 0.043 1.00 64.53 H new ATOM 0 HG12 VAL A 24 -3.764 -4.626 1.436 1.00 64.53 H new ATOM 0 HG13 VAL A 24 -2.442 -4.753 0.252 1.00 64.53 H new ATOM 0 HG21 VAL A 24 -2.642 -7.830 -0.068 1.00 41.23 H new ATOM 0 HG22 VAL A 24 -1.086 -6.990 0.140 1.00 41.23 H new ATOM 0 HG23 VAL A 24 -1.542 -8.307 1.247 1.00 41.23 H new ATOM 382 N GLU A 25 -2.897 -5.058 4.607 1.00 20.21 N ATOM 383 CA GLU A 25 -3.549 -4.041 5.463 1.00 23.04 C ATOM 384 C GLU A 25 -2.508 -3.064 6.000 1.00 14.25 C ATOM 385 O GLU A 25 -2.697 -1.842 5.932 1.00 70.13 O ATOM 386 CB GLU A 25 -4.326 -4.683 6.648 1.00 24.41 C ATOM 387 CG GLU A 25 -5.550 -5.528 6.242 1.00 72.33 C ATOM 388 CD GLU A 25 -6.529 -4.786 5.312 1.00 21.21 C ATOM 389 OE1 GLU A 25 -7.272 -3.905 5.795 1.00 53.01 O ATOM 390 OE2 GLU A 25 -6.557 -5.080 4.092 1.00 21.30 O ATOM 0 H GLU A 25 -2.999 -6.014 4.949 1.00 20.21 H new ATOM 0 HA GLU A 25 -4.271 -3.509 4.843 1.00 23.04 H new ATOM 0 HB2 GLU A 25 -3.640 -5.313 7.214 1.00 24.41 H new ATOM 0 HB3 GLU A 25 -4.657 -3.890 7.318 1.00 24.41 H new ATOM 0 HG2 GLU A 25 -5.206 -6.435 5.745 1.00 72.33 H new ATOM 0 HG3 GLU A 25 -6.081 -5.839 7.142 1.00 72.33 H new ATOM 397 N LYS A 26 -1.397 -3.631 6.504 1.00 32.33 N ATOM 398 CA LYS A 26 -0.274 -2.858 7.034 1.00 35.04 C ATOM 399 C LYS A 26 0.385 -2.066 5.892 1.00 22.03 C ATOM 400 O LYS A 26 0.392 -0.847 5.921 1.00 1.24 O ATOM 401 CB LYS A 26 0.754 -3.808 7.702 1.00 61.30 C ATOM 402 CG LYS A 26 0.165 -4.758 8.770 1.00 64.24 C ATOM 403 CD LYS A 26 1.228 -5.734 9.336 1.00 31.31 C ATOM 404 CE LYS A 26 0.627 -6.816 10.245 1.00 63.42 C ATOM 405 NZ LYS A 26 -0.334 -7.687 9.512 1.00 54.33 N ATOM 0 H LYS A 26 -1.259 -4.640 6.552 1.00 32.33 H new ATOM 0 HA LYS A 26 -0.636 -2.158 7.787 1.00 35.04 H new ATOM 0 HB2 LYS A 26 1.230 -4.408 6.926 1.00 61.30 H new ATOM 0 HB3 LYS A 26 1.536 -3.206 8.164 1.00 61.30 H new ATOM 0 HG2 LYS A 26 -0.256 -4.169 9.585 1.00 64.24 H new ATOM 0 HG3 LYS A 26 -0.654 -5.329 8.333 1.00 64.24 H new ATOM 0 HD2 LYS A 26 1.751 -6.213 8.508 1.00 31.31 H new ATOM 0 HD3 LYS A 26 1.971 -5.167 9.897 1.00 31.31 H new ATOM 0 HE2 LYS A 26 1.428 -7.428 10.659 1.00 63.42 H new ATOM 0 HE3 LYS A 26 0.120 -6.343 11.086 1.00 63.42 H new ATOM 0 HZ1 LYS A 26 -0.936 -8.191 10.194 1.00 54.33 H new ATOM 0 HZ2 LYS A 26 -0.929 -7.102 8.892 1.00 54.33 H new ATOM 0 HZ3 LYS A 26 0.191 -8.377 8.938 1.00 54.33 H new ATOM 419 N GLU A 27 0.803 -2.791 4.836 1.00 51.22 N ATOM 420 CA GLU A 27 1.567 -2.244 3.698 1.00 54.54 C ATOM 421 C GLU A 27 0.839 -1.093 2.997 1.00 64.41 C ATOM 422 O GLU A 27 1.467 -0.084 2.667 1.00 43.13 O ATOM 423 CB GLU A 27 1.873 -3.366 2.673 1.00 65.23 C ATOM 424 CG GLU A 27 2.913 -4.403 3.139 1.00 32.35 C ATOM 425 CD GLU A 27 4.332 -3.834 3.292 1.00 51.31 C ATOM 426 OE1 GLU A 27 4.922 -3.422 2.271 1.00 60.25 O ATOM 427 OE2 GLU A 27 4.884 -3.844 4.418 1.00 73.11 O ATOM 0 H GLU A 27 0.616 -3.790 4.749 1.00 51.22 H new ATOM 0 HA GLU A 27 2.496 -1.844 4.104 1.00 54.54 H new ATOM 0 HB2 GLU A 27 0.944 -3.885 2.436 1.00 65.23 H new ATOM 0 HB3 GLU A 27 2.227 -2.908 1.749 1.00 65.23 H new ATOM 0 HG2 GLU A 27 2.594 -4.819 4.094 1.00 32.35 H new ATOM 0 HG3 GLU A 27 2.937 -5.226 2.425 1.00 32.35 H new ATOM 434 N ALA A 28 -0.477 -1.247 2.789 1.00 60.45 N ATOM 435 CA ALA A 28 -1.268 -0.264 2.047 1.00 13.50 C ATOM 436 C ALA A 28 -1.298 1.063 2.792 1.00 21.22 C ATOM 437 O ALA A 28 -0.836 2.069 2.265 1.00 33.14 O ATOM 438 CB ALA A 28 -2.688 -0.780 1.787 1.00 32.41 C ATOM 0 H ALA A 28 -1.014 -2.046 3.127 1.00 60.45 H new ATOM 0 HA ALA A 28 -0.793 -0.104 1.079 1.00 13.50 H new ATOM 0 HB1 ALA A 28 -3.252 -0.029 1.234 1.00 32.41 H new ATOM 0 HB2 ALA A 28 -2.640 -1.700 1.204 1.00 32.41 H new ATOM 0 HB3 ALA A 28 -3.183 -0.979 2.738 1.00 32.41 H new ATOM 444 N ARG A 29 -1.727 1.026 4.072 1.00 43.21 N ATOM 445 CA ARG A 29 -1.879 2.246 4.873 1.00 72.32 C ATOM 446 C ARG A 29 -0.512 2.863 5.195 1.00 71.22 C ATOM 447 O ARG A 29 -0.344 4.068 5.066 1.00 64.45 O ATOM 448 CB ARG A 29 -2.719 1.985 6.156 1.00 40.13 C ATOM 449 CG ARG A 29 -2.093 1.010 7.179 1.00 32.44 C ATOM 450 CD ARG A 29 -3.054 0.643 8.327 1.00 1.00 C ATOM 451 NE ARG A 29 -2.432 -0.304 9.272 1.00 3.41 N ATOM 452 CZ ARG A 29 -2.857 -1.550 9.532 1.00 51.11 C ATOM 453 NH1 ARG A 29 -3.931 -2.049 8.920 1.00 15.53 N ATOM 454 NH2 ARG A 29 -2.189 -2.305 10.392 1.00 41.32 N ATOM 0 H ARG A 29 -1.971 0.167 4.565 1.00 43.21 H new ATOM 0 HA ARG A 29 -2.432 2.973 4.278 1.00 72.32 H new ATOM 0 HB2 ARG A 29 -2.897 2.939 6.652 1.00 40.13 H new ATOM 0 HB3 ARG A 29 -3.692 1.595 5.858 1.00 40.13 H new ATOM 0 HG2 ARG A 29 -1.786 0.100 6.664 1.00 32.44 H new ATOM 0 HG3 ARG A 29 -1.192 1.459 7.596 1.00 32.44 H new ATOM 0 HD2 ARG A 29 -3.349 1.548 8.859 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -3.963 0.204 7.916 1.00 1.00 H new ATOM 0 HE ARG A 29 -1.604 0.018 9.773 1.00 3.41 H new ATOM 0 HH11 ARG A 29 -4.442 -1.482 8.243 1.00 15.53 H new ATOM 0 HH12 ARG A 29 -4.242 -2.998 9.128 1.00 15.53 H new ATOM 0 HH21 ARG A 29 -1.356 -1.938 10.853 1.00 41.32 H new ATOM 0 HH22 ARG A 29 -2.508 -3.253 10.593 1.00 41.32 H new ATOM 468 N ARG A 30 0.476 2.007 5.525 1.00 10.12 N ATOM 469 CA ARG A 30 1.830 2.435 5.919 1.00 25.43 C ATOM 470 C ARG A 30 2.548 3.176 4.771 1.00 35.33 C ATOM 471 O ARG A 30 3.145 4.220 5.010 1.00 60.44 O ATOM 472 CB ARG A 30 2.682 1.217 6.385 1.00 35.03 C ATOM 473 CG ARG A 30 2.333 0.629 7.787 1.00 1.40 C ATOM 474 CD ARG A 30 2.836 1.477 8.973 1.00 74.41 C ATOM 475 NE ARG A 30 2.099 2.746 9.165 1.00 22.13 N ATOM 476 CZ ARG A 30 2.510 3.764 9.944 1.00 1.01 C ATOM 477 NH1 ARG A 30 3.670 3.697 10.607 1.00 23.14 N ATOM 478 NH2 ARG A 30 1.734 4.826 10.102 1.00 53.34 N ATOM 0 H ARG A 30 0.355 0.994 5.525 1.00 10.12 H new ATOM 0 HA ARG A 30 1.721 3.129 6.753 1.00 25.43 H new ATOM 0 HB2 ARG A 30 2.579 0.423 5.645 1.00 35.03 H new ATOM 0 HB3 ARG A 30 3.731 1.514 6.389 1.00 35.03 H new ATOM 0 HG2 ARG A 30 1.251 0.523 7.864 1.00 1.40 H new ATOM 0 HG3 ARG A 30 2.758 -0.372 7.865 1.00 1.40 H new ATOM 0 HD2 ARG A 30 2.763 0.885 9.885 1.00 74.41 H new ATOM 0 HD3 ARG A 30 3.892 1.702 8.823 1.00 74.41 H new ATOM 0 HE ARG A 30 1.214 2.857 8.670 1.00 22.13 H new ATOM 0 HH11 ARG A 30 4.256 2.866 10.526 1.00 23.14 H new ATOM 0 HH12 ARG A 30 3.968 4.477 11.193 1.00 23.14 H new ATOM 0 HH21 ARG A 30 0.829 4.870 9.634 1.00 53.34 H new ATOM 0 HH22 ARG A 30 2.042 5.599 10.691 1.00 53.34 H new ATOM 492 N THR A 31 2.478 2.615 3.541 1.00 32.04 N ATOM 493 CA THR A 31 3.114 3.202 2.335 1.00 55.14 C ATOM 494 C THR A 31 2.451 4.543 1.954 1.00 43.53 C ATOM 495 O THR A 31 3.138 5.514 1.613 1.00 63.04 O ATOM 496 CB THR A 31 3.047 2.188 1.129 1.00 31.25 C ATOM 497 OG1 THR A 31 3.788 0.995 1.459 1.00 1.34 O ATOM 498 CG2 THR A 31 3.597 2.765 -0.189 1.00 44.21 C ATOM 0 H THR A 31 1.980 1.744 3.356 1.00 32.04 H new ATOM 0 HA THR A 31 4.161 3.399 2.566 1.00 55.14 H new ATOM 0 HB THR A 31 1.991 1.968 0.970 1.00 31.25 H new ATOM 0 HG1 THR A 31 3.203 0.367 1.931 1.00 1.34 H new ATOM 0 HG21 THR A 31 3.520 2.014 -0.975 1.00 44.21 H new ATOM 0 HG22 THR A 31 3.019 3.645 -0.470 1.00 44.21 H new ATOM 0 HG23 THR A 31 4.642 3.045 -0.056 1.00 44.21 H new ATOM 506 N LYS A 32 1.106 4.579 2.052 1.00 25.01 N ATOM 507 CA LYS A 32 0.301 5.784 1.775 1.00 35.12 C ATOM 508 C LYS A 32 0.670 6.929 2.736 1.00 24.55 C ATOM 509 O LYS A 32 0.882 8.071 2.308 1.00 21.51 O ATOM 510 CB LYS A 32 -1.202 5.438 1.893 1.00 44.52 C ATOM 511 CG LYS A 32 -1.743 4.510 0.773 1.00 52.34 C ATOM 512 CD LYS A 32 -1.860 5.208 -0.595 1.00 52.34 C ATOM 513 CE LYS A 32 -2.854 6.379 -0.557 1.00 24.54 C ATOM 514 NZ LYS A 32 -4.187 5.974 -0.064 1.00 50.54 N ATOM 0 H LYS A 32 0.548 3.771 2.326 1.00 25.01 H new ATOM 0 HA LYS A 32 0.514 6.123 0.761 1.00 35.12 H new ATOM 0 HB2 LYS A 32 -1.377 4.961 2.857 1.00 44.52 H new ATOM 0 HB3 LYS A 32 -1.776 6.365 1.887 1.00 44.52 H new ATOM 0 HG2 LYS A 32 -1.085 3.647 0.677 1.00 52.34 H new ATOM 0 HG3 LYS A 32 -2.723 4.133 1.065 1.00 52.34 H new ATOM 0 HD2 LYS A 32 -0.880 5.574 -0.901 1.00 52.34 H new ATOM 0 HD3 LYS A 32 -2.179 4.485 -1.346 1.00 52.34 H new ATOM 0 HE2 LYS A 32 -2.458 7.167 0.083 1.00 24.54 H new ATOM 0 HE3 LYS A 32 -2.953 6.800 -1.557 1.00 24.54 H new ATOM 0 HZ1 LYS A 32 -4.863 6.749 -0.215 1.00 50.54 H new ATOM 0 HZ2 LYS A 32 -4.507 5.130 -0.581 1.00 50.54 H new ATOM 0 HZ3 LYS A 32 -4.130 5.757 0.952 1.00 50.54 H new ATOM 528 N GLU A 33 0.769 6.583 4.034 1.00 53.14 N ATOM 529 CA GLU A 33 1.158 7.521 5.102 1.00 71.32 C ATOM 530 C GLU A 33 2.623 7.951 4.937 1.00 21.12 C ATOM 531 O GLU A 33 2.935 9.116 5.132 1.00 43.31 O ATOM 532 CB GLU A 33 0.954 6.875 6.502 1.00 73.31 C ATOM 533 CG GLU A 33 -0.522 6.577 6.868 1.00 14.21 C ATOM 534 CD GLU A 33 -0.638 5.724 8.137 1.00 4.14 C ATOM 535 OE1 GLU A 33 -0.477 4.486 8.041 1.00 54.34 O ATOM 536 OE2 GLU A 33 -0.838 6.276 9.241 1.00 22.40 O ATOM 0 H GLU A 33 0.580 5.639 4.372 1.00 53.14 H new ATOM 0 HA GLU A 33 0.520 8.402 5.024 1.00 71.32 H new ATOM 0 HB2 GLU A 33 1.520 5.944 6.544 1.00 73.31 H new ATOM 0 HB3 GLU A 33 1.375 7.538 7.258 1.00 73.31 H new ATOM 0 HG2 GLU A 33 -1.056 7.516 7.012 1.00 14.21 H new ATOM 0 HG3 GLU A 33 -1.004 6.060 6.038 1.00 14.21 H new ATOM 543 N GLU A 34 3.488 6.998 4.523 1.00 45.21 N ATOM 544 CA GLU A 34 4.954 7.190 4.435 1.00 22.51 C ATOM 545 C GLU A 34 5.298 8.259 3.393 1.00 11.12 C ATOM 546 O GLU A 34 6.090 9.171 3.658 1.00 60.50 O ATOM 547 CB GLU A 34 5.645 5.832 4.123 1.00 33.13 C ATOM 548 CG GLU A 34 7.177 5.831 4.296 1.00 10.14 C ATOM 549 CD GLU A 34 7.777 4.415 4.275 1.00 13.24 C ATOM 550 OE1 GLU A 34 7.566 3.664 5.255 1.00 14.15 O ATOM 551 OE2 GLU A 34 8.452 4.047 3.288 1.00 74.33 O ATOM 0 H GLU A 34 3.186 6.066 4.238 1.00 45.21 H new ATOM 0 HA GLU A 34 5.329 7.546 5.394 1.00 22.51 H new ATOM 0 HB2 GLU A 34 5.220 5.066 4.772 1.00 33.13 H new ATOM 0 HB3 GLU A 34 5.409 5.548 3.098 1.00 33.13 H new ATOM 0 HG2 GLU A 34 7.628 6.424 3.501 1.00 10.14 H new ATOM 0 HG3 GLU A 34 7.432 6.315 5.239 1.00 10.14 H new ATOM 558 N GLU A 35 4.631 8.163 2.236 1.00 12.11 N ATOM 559 CA GLU A 35 4.761 9.144 1.143 1.00 1.25 C ATOM 560 C GLU A 35 4.078 10.482 1.486 1.00 42.35 C ATOM 561 O GLU A 35 4.346 11.501 0.840 1.00 3.55 O ATOM 562 CB GLU A 35 4.162 8.562 -0.164 1.00 3.53 C ATOM 563 CG GLU A 35 4.849 7.276 -0.658 1.00 75.02 C ATOM 564 CD GLU A 35 6.360 7.439 -0.909 1.00 41.13 C ATOM 565 OE1 GLU A 35 6.739 8.151 -1.867 1.00 61.15 O ATOM 566 OE2 GLU A 35 7.177 6.871 -0.141 1.00 22.32 O ATOM 0 H GLU A 35 3.984 7.403 2.028 1.00 12.11 H new ATOM 0 HA GLU A 35 5.823 9.343 1.003 1.00 1.25 H new ATOM 0 HB2 GLU A 35 3.104 8.356 -0.005 1.00 3.53 H new ATOM 0 HB3 GLU A 35 4.225 9.318 -0.947 1.00 3.53 H new ATOM 0 HG2 GLU A 35 4.695 6.487 0.078 1.00 75.02 H new ATOM 0 HG3 GLU A 35 4.369 6.950 -1.581 1.00 75.02 H new ATOM 573 N CYS A 36 3.187 10.466 2.494 1.00 55.21 N ATOM 574 CA CYS A 36 2.387 11.638 2.883 1.00 12.23 C ATOM 575 C CYS A 36 2.803 12.178 4.276 1.00 33.42 C ATOM 576 O CYS A 36 2.053 12.940 4.889 1.00 71.45 O ATOM 577 CB CYS A 36 0.875 11.255 2.843 1.00 24.43 C ATOM 578 SG CYS A 36 -0.251 12.672 2.610 1.00 75.21 S ATOM 0 H CYS A 36 3.002 9.639 3.061 1.00 55.21 H new ATOM 0 HA CYS A 36 2.570 12.446 2.175 1.00 12.23 H new ATOM 0 HB2 CYS A 36 0.714 10.541 2.035 1.00 24.43 H new ATOM 0 HB3 CYS A 36 0.616 10.748 3.773 1.00 24.43 H new ATOM 583 N ARG A 37 4.009 11.804 4.760 1.00 61.33 N ATOM 584 CA ARG A 37 4.532 12.255 6.080 1.00 23.23 C ATOM 585 C ARG A 37 6.033 12.573 5.985 1.00 64.21 C ATOM 586 O ARG A 37 6.666 12.331 4.948 1.00 15.43 O ATOM 587 CB ARG A 37 4.312 11.149 7.165 1.00 64.43 C ATOM 588 CG ARG A 37 5.302 9.958 7.065 1.00 51.44 C ATOM 589 CD ARG A 37 4.951 8.774 7.970 1.00 75.24 C ATOM 590 NE ARG A 37 5.966 7.712 7.866 1.00 44.42 N ATOM 591 CZ ARG A 37 5.756 6.398 8.018 1.00 74.55 C ATOM 592 NH1 ARG A 37 4.547 5.910 8.289 1.00 61.12 N ATOM 593 NH2 ARG A 37 6.774 5.568 7.894 1.00 41.11 N ATOM 0 H ARG A 37 4.646 11.187 4.256 1.00 61.33 H new ATOM 0 HA ARG A 37 3.988 13.155 6.366 1.00 23.23 H new ATOM 0 HB2 ARG A 37 4.403 11.601 8.153 1.00 64.43 H new ATOM 0 HB3 ARG A 37 3.294 10.769 7.080 1.00 64.43 H new ATOM 0 HG2 ARG A 37 5.336 9.614 6.031 1.00 51.44 H new ATOM 0 HG3 ARG A 37 6.303 10.309 7.317 1.00 51.44 H new ATOM 0 HD2 ARG A 37 4.877 9.111 9.004 1.00 75.24 H new ATOM 0 HD3 ARG A 37 3.974 8.377 7.693 1.00 75.24 H new ATOM 0 HE ARG A 37 6.921 8.005 7.658 1.00 44.42 H new ATOM 0 HH11 ARG A 37 3.752 6.542 8.386 1.00 61.12 H new ATOM 0 HH12 ARG A 37 4.416 4.905 8.400 1.00 61.12 H new ATOM 0 HH21 ARG A 37 7.705 5.930 7.685 1.00 41.11 H new ATOM 0 HH22 ARG A 37 6.630 4.564 8.007 1.00 41.11 H new ATOM 607 N LYS A 38 6.583 13.119 7.082 1.00 31.42 N ATOM 608 CA LYS A 38 8.034 13.200 7.310 1.00 61.31 C ATOM 609 C LYS A 38 8.495 11.923 8.070 1.00 51.34 C ATOM 610 O LYS A 38 9.180 11.069 7.469 1.00 31.33 O ATOM 611 CB LYS A 38 8.406 14.487 8.107 1.00 43.11 C ATOM 612 CG LYS A 38 8.142 15.812 7.351 1.00 64.14 C ATOM 613 CD LYS A 38 8.713 17.058 8.087 1.00 40.44 C ATOM 614 CE LYS A 38 8.510 18.369 7.297 1.00 41.30 C ATOM 615 NZ LYS A 38 7.076 18.744 7.173 1.00 72.34 N ATOM 616 OXT LYS A 38 8.104 11.753 9.251 1.00 38.02 O ATOM 0 H LYS A 38 6.029 13.519 7.840 1.00 31.42 H new ATOM 0 HA LYS A 38 8.547 13.257 6.350 1.00 61.31 H new ATOM 0 HB2 LYS A 38 7.841 14.497 9.039 1.00 43.11 H new ATOM 0 HB3 LYS A 38 9.462 14.441 8.374 1.00 43.11 H new ATOM 0 HG2 LYS A 38 8.584 15.750 6.357 1.00 64.14 H new ATOM 0 HG3 LYS A 38 7.068 15.938 7.215 1.00 64.14 H new ATOM 0 HD2 LYS A 38 8.233 17.149 9.062 1.00 40.44 H new ATOM 0 HD3 LYS A 38 9.778 16.910 8.268 1.00 40.44 H new ATOM 0 HE2 LYS A 38 9.051 19.175 7.792 1.00 41.30 H new ATOM 0 HE3 LYS A 38 8.941 18.260 6.302 1.00 41.30 H new ATOM 0 HZ1 LYS A 38 6.994 19.630 6.635 1.00 72.34 H new ATOM 0 HZ2 LYS A 38 6.561 17.989 6.677 1.00 72.34 H new ATOM 0 HZ3 LYS A 38 6.668 18.876 8.121 1.00 72.34 H new TER 630 LYS A 38