USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 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 10 THR OG1 : rot 171:sc= 0.497 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 145:sc= 0.484 (180deg=-0.279) USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLN : amide:sc= -0.781 K(o=-0.78,f=-2.5!) USER MOD Single : A 1 GLN N :NH3+ -172:sc= 0.888 (180deg=0.789) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 120:sc= -0.113 USER MOD Single : A 11 ASN : amide:sc= -1.21 X(o=-1.2,f=-1.6) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= 0.59 (180deg=0.48) USER MOD Single : A 31 THR OG1 : rot 91:sc= 1.25 USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -0.351 (180deg=-0.806) USER MOD Single : A 38 LYS NZ :NH3+ -138:sc= 0.546 (180deg=-2.97!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -2.285 -12.074 -2.785 1.00 62.44 N ATOM 2 CA GLN A 1 -3.233 -10.973 -3.040 1.00 52.54 C ATOM 3 C GLN A 1 -2.462 -9.682 -3.359 1.00 44.31 C ATOM 4 O GLN A 1 -1.797 -9.116 -2.483 1.00 2.45 O ATOM 5 CB GLN A 1 -4.174 -10.794 -1.818 1.00 63.32 C ATOM 6 CG GLN A 1 -5.061 -12.030 -1.536 1.00 23.42 C ATOM 7 CD GLN A 1 -6.018 -11.837 -0.358 1.00 15.42 C ATOM 8 OE1 GLN A 1 -6.449 -10.722 -0.064 1.00 31.41 O ATOM 9 NE2 GLN A 1 -6.386 -12.928 0.306 1.00 53.41 N ATOM 0 H1 GLN A 1 -2.807 -12.970 -2.704 1.00 62.44 H new ATOM 0 H2 GLN A 1 -1.607 -12.138 -3.571 1.00 62.44 H new ATOM 0 H3 GLN A 1 -1.771 -11.892 -1.899 1.00 62.44 H new ATOM 0 HA GLN A 1 -3.852 -11.213 -3.905 1.00 52.54 H new ATOM 0 HB2 GLN A 1 -3.573 -10.579 -0.935 1.00 63.32 H new ATOM 0 HB3 GLN A 1 -4.814 -9.928 -1.986 1.00 63.32 H new ATOM 0 HG2 GLN A 1 -5.640 -12.264 -2.430 1.00 23.42 H new ATOM 0 HG3 GLN A 1 -4.421 -12.889 -1.337 1.00 23.42 H new ATOM 0 HE21 GLN A 1 -6.012 -13.838 0.039 1.00 53.41 H new ATOM 0 HE22 GLN A 1 -7.043 -12.855 1.083 1.00 53.41 H new ATOM 20 N CYS A 2 -2.505 -9.273 -4.643 1.00 63.32 N ATOM 21 CA CYS A 2 -1.953 -8.000 -5.115 1.00 13.34 C ATOM 22 C CYS A 2 -2.998 -6.883 -4.932 1.00 54.54 C ATOM 23 O CYS A 2 -4.190 -7.083 -5.212 1.00 42.51 O ATOM 24 CB CYS A 2 -1.519 -8.119 -6.594 1.00 44.20 C ATOM 25 SG CYS A 2 -0.209 -9.357 -6.890 1.00 54.14 S ATOM 0 H CYS A 2 -2.930 -9.828 -5.385 1.00 63.32 H new ATOM 0 HA CYS A 2 -1.070 -7.749 -4.527 1.00 13.34 H new ATOM 0 HB2 CYS A 2 -2.390 -8.376 -7.197 1.00 44.20 H new ATOM 0 HB3 CYS A 2 -1.169 -7.146 -6.938 1.00 44.20 H new ATOM 30 N TYR A 3 -2.547 -5.715 -4.462 1.00 64.05 N ATOM 31 CA TYR A 3 -3.436 -4.596 -4.094 1.00 64.12 C ATOM 32 C TYR A 3 -2.874 -3.284 -4.653 1.00 0.03 C ATOM 33 O TYR A 3 -1.770 -2.885 -4.288 1.00 60.14 O ATOM 34 CB TYR A 3 -3.553 -4.543 -2.547 1.00 30.22 C ATOM 35 CG TYR A 3 -4.627 -3.605 -1.972 1.00 74.51 C ATOM 36 CD1 TYR A 3 -5.983 -3.845 -2.188 1.00 63.41 C ATOM 37 CD2 TYR A 3 -4.286 -2.500 -1.180 1.00 25.41 C ATOM 38 CE1 TYR A 3 -6.950 -3.021 -1.651 1.00 54.44 C ATOM 39 CE2 TYR A 3 -5.252 -1.680 -0.636 1.00 44.12 C ATOM 40 CZ TYR A 3 -6.583 -1.941 -0.877 1.00 61.03 C ATOM 41 OH TYR A 3 -7.554 -1.129 -0.330 1.00 73.35 O ATOM 0 H TYR A 3 -1.557 -5.514 -4.324 1.00 64.05 H new ATOM 0 HA TYR A 3 -4.429 -4.742 -4.519 1.00 64.12 H new ATOM 0 HB2 TYR A 3 -3.752 -5.552 -2.185 1.00 30.22 H new ATOM 0 HB3 TYR A 3 -2.586 -4.244 -2.142 1.00 30.22 H new ATOM 0 HD1 TYR A 3 -6.282 -4.692 -2.787 1.00 63.41 H new ATOM 0 HD2 TYR A 3 -3.244 -2.286 -0.992 1.00 25.41 H new ATOM 0 HE1 TYR A 3 -7.995 -3.222 -1.837 1.00 54.44 H new ATOM 0 HE2 TYR A 3 -4.966 -0.837 -0.024 1.00 44.12 H new ATOM 0 HH TYR A 3 -7.129 -0.414 0.189 1.00 73.35 H new ATOM 51 N THR A 4 -3.624 -2.642 -5.558 1.00 13.43 N ATOM 52 CA THR A 4 -3.228 -1.375 -6.186 1.00 2.11 C ATOM 53 C THR A 4 -3.839 -0.171 -5.418 1.00 64.05 C ATOM 54 O THR A 4 -5.028 -0.179 -5.069 1.00 72.34 O ATOM 55 CB THR A 4 -3.677 -1.354 -7.681 1.00 2.24 C ATOM 56 OG1 THR A 4 -3.167 -2.522 -8.357 1.00 3.02 O ATOM 57 CG2 THR A 4 -3.201 -0.090 -8.414 1.00 11.21 C ATOM 0 H THR A 4 -4.528 -2.989 -5.877 1.00 13.43 H new ATOM 0 HA THR A 4 -2.142 -1.290 -6.145 1.00 2.11 H new ATOM 0 HB THR A 4 -4.767 -1.353 -7.695 1.00 2.24 H new ATOM 0 HG1 THR A 4 -3.451 -2.508 -9.295 1.00 3.02 H new ATOM 0 HG21 THR A 4 -3.538 -0.122 -9.450 1.00 11.21 H new ATOM 0 HG22 THR A 4 -3.615 0.792 -7.925 1.00 11.21 H new ATOM 0 HG23 THR A 4 -2.112 -0.042 -8.388 1.00 11.21 H new ATOM 65 N PHE A 5 -3.000 0.847 -5.154 1.00 43.01 N ATOM 66 CA PHE A 5 -3.375 2.086 -4.449 1.00 34.41 C ATOM 67 C PHE A 5 -2.387 3.195 -4.842 1.00 41.11 C ATOM 68 O PHE A 5 -1.189 2.959 -4.882 1.00 42.41 O ATOM 69 CB PHE A 5 -3.393 1.862 -2.901 1.00 50.10 C ATOM 70 CG PHE A 5 -2.171 1.129 -2.326 1.00 63.44 C ATOM 71 CD1 PHE A 5 -2.102 -0.255 -2.363 1.00 1.10 C ATOM 72 CD2 PHE A 5 -1.105 1.807 -1.742 1.00 35.32 C ATOM 73 CE1 PHE A 5 -1.029 -0.936 -1.843 1.00 35.22 C ATOM 74 CE2 PHE A 5 -0.027 1.123 -1.213 1.00 1.14 C ATOM 75 CZ PHE A 5 0.011 -0.255 -1.269 1.00 21.22 C ATOM 0 H PHE A 5 -2.019 0.830 -5.432 1.00 43.01 H new ATOM 0 HA PHE A 5 -4.382 2.384 -4.740 1.00 34.41 H new ATOM 0 HB2 PHE A 5 -3.477 2.832 -2.412 1.00 50.10 H new ATOM 0 HB3 PHE A 5 -4.289 1.297 -2.643 1.00 50.10 H new ATOM 0 HD1 PHE A 5 -2.912 -0.811 -2.812 1.00 1.10 H new ATOM 0 HD2 PHE A 5 -1.121 2.886 -1.702 1.00 35.32 H new ATOM 0 HE1 PHE A 5 -1.005 -2.015 -1.887 1.00 35.22 H new ATOM 0 HE2 PHE A 5 0.786 1.667 -0.756 1.00 1.14 H new ATOM 0 HZ PHE A 5 0.855 -0.793 -0.863 1.00 21.22 H new ATOM 85 N ARG A 6 -2.895 4.410 -5.089 1.00 11.51 N ATOM 86 CA ARG A 6 -2.080 5.554 -5.544 1.00 32.14 C ATOM 87 C ARG A 6 -2.150 6.666 -4.496 1.00 23.31 C ATOM 88 O ARG A 6 -3.247 7.098 -4.139 1.00 14.31 O ATOM 89 CB ARG A 6 -2.597 6.067 -6.917 1.00 52.01 C ATOM 90 CG ARG A 6 -1.808 7.264 -7.509 1.00 51.42 C ATOM 91 CD ARG A 6 -2.280 7.661 -8.920 1.00 53.53 C ATOM 92 NE ARG A 6 -1.380 8.651 -9.545 1.00 61.02 N ATOM 93 CZ ARG A 6 -1.114 8.735 -10.865 1.00 63.42 C ATOM 94 NH1 ARG A 6 -1.676 7.893 -11.733 1.00 10.23 N ATOM 95 NH2 ARG A 6 -0.278 9.655 -11.318 1.00 11.40 N ATOM 0 H ARG A 6 -3.885 4.632 -4.980 1.00 11.51 H new ATOM 0 HA ARG A 6 -1.044 5.240 -5.666 1.00 32.14 H new ATOM 0 HB2 ARG A 6 -2.567 5.243 -7.630 1.00 52.01 H new ATOM 0 HB3 ARG A 6 -3.642 6.358 -6.809 1.00 52.01 H new ATOM 0 HG2 ARG A 6 -1.908 8.122 -6.844 1.00 51.42 H new ATOM 0 HG3 ARG A 6 -0.748 7.011 -7.545 1.00 51.42 H new ATOM 0 HD2 ARG A 6 -2.333 6.772 -9.548 1.00 53.53 H new ATOM 0 HD3 ARG A 6 -3.288 8.072 -8.863 1.00 53.53 H new ATOM 0 HE ARG A 6 -0.923 9.325 -8.930 1.00 61.02 H new ATOM 0 HH11 ARG A 6 -2.317 7.172 -11.402 1.00 10.23 H new ATOM 0 HH12 ARG A 6 -1.465 7.970 -12.728 1.00 10.23 H new ATOM 0 HH21 ARG A 6 0.167 10.303 -10.669 1.00 11.40 H new ATOM 0 HH22 ARG A 6 -0.079 9.716 -12.317 1.00 11.40 H new ATOM 109 N SER A 7 -0.997 7.110 -3.977 1.00 65.14 N ATOM 110 CA SER A 7 -0.953 8.207 -2.999 1.00 12.04 C ATOM 111 C SER A 7 -0.896 9.553 -3.738 1.00 53.44 C ATOM 112 O SER A 7 -0.064 9.748 -4.637 1.00 61.24 O ATOM 113 CB SER A 7 0.243 8.050 -2.032 1.00 63.25 C ATOM 114 OG SER A 7 0.220 9.045 -1.012 1.00 11.51 O ATOM 0 H SER A 7 -0.083 6.727 -4.218 1.00 65.14 H new ATOM 0 HA SER A 7 -1.859 8.174 -2.395 1.00 12.04 H new ATOM 0 HB2 SER A 7 0.218 7.060 -1.577 1.00 63.25 H new ATOM 0 HB3 SER A 7 1.176 8.121 -2.591 1.00 63.25 H new ATOM 0 HG SER A 7 0.162 8.613 -0.134 1.00 11.51 H new ATOM 120 N GLU A 8 -1.816 10.450 -3.365 1.00 24.04 N ATOM 121 CA GLU A 8 -1.885 11.834 -3.880 1.00 22.13 C ATOM 122 C GLU A 8 -0.613 12.632 -3.525 1.00 22.15 C ATOM 123 O GLU A 8 -0.195 13.524 -4.268 1.00 14.13 O ATOM 124 CB GLU A 8 -3.128 12.533 -3.283 1.00 2.30 C ATOM 125 CG GLU A 8 -4.477 11.899 -3.683 1.00 4.03 C ATOM 126 CD GLU A 8 -5.665 12.461 -2.879 1.00 34.21 C ATOM 127 OE1 GLU A 8 -6.011 13.647 -3.060 1.00 11.43 O ATOM 128 OE2 GLU A 8 -6.246 11.724 -2.052 1.00 63.25 O ATOM 0 H GLU A 8 -2.547 10.237 -2.687 1.00 24.04 H new ATOM 0 HA GLU A 8 -1.961 11.797 -4.967 1.00 22.13 H new ATOM 0 HB2 GLU A 8 -3.046 12.525 -2.196 1.00 2.30 H new ATOM 0 HB3 GLU A 8 -3.126 13.577 -3.595 1.00 2.30 H new ATOM 0 HG2 GLU A 8 -4.651 12.068 -4.746 1.00 4.03 H new ATOM 0 HG3 GLU A 8 -4.423 10.820 -3.537 1.00 4.03 H new ATOM 135 N CYS A 9 0.012 12.250 -2.404 1.00 64.02 N ATOM 136 CA CYS A 9 1.150 12.975 -1.796 1.00 54.15 C ATOM 137 C CYS A 9 2.520 12.658 -2.464 1.00 42.53 C ATOM 138 O CYS A 9 3.582 12.963 -1.896 1.00 73.03 O ATOM 139 CB CYS A 9 1.200 12.600 -0.306 1.00 65.01 C ATOM 140 SG CYS A 9 -0.348 12.893 0.613 1.00 51.12 S ATOM 0 H CYS A 9 -0.258 11.417 -1.881 1.00 64.02 H new ATOM 0 HA CYS A 9 0.986 14.043 -1.943 1.00 54.15 H new ATOM 0 HB2 CYS A 9 1.462 11.545 -0.220 1.00 65.01 H new ATOM 0 HB3 CYS A 9 2.000 13.167 0.170 1.00 65.01 H new ATOM 145 N THR A 10 2.476 12.071 -3.676 1.00 1.53 N ATOM 146 CA THR A 10 3.680 11.625 -4.419 1.00 10.04 C ATOM 147 C THR A 10 3.359 11.445 -5.924 1.00 25.00 C ATOM 148 O THR A 10 4.264 11.491 -6.769 1.00 13.44 O ATOM 149 CB THR A 10 4.232 10.290 -3.821 1.00 52.43 C ATOM 150 OG1 THR A 10 5.434 9.882 -4.489 1.00 11.20 O ATOM 151 CG2 THR A 10 3.207 9.156 -3.897 1.00 21.44 C ATOM 0 H THR A 10 1.603 11.890 -4.172 1.00 1.53 H new ATOM 0 HA THR A 10 4.445 12.394 -4.318 1.00 10.04 H new ATOM 0 HB THR A 10 4.448 10.490 -2.772 1.00 52.43 H new ATOM 0 HG1 THR A 10 5.834 9.127 -4.010 1.00 11.20 H new ATOM 0 HG21 THR A 10 3.635 8.249 -3.470 1.00 21.44 H new ATOM 0 HG22 THR A 10 2.314 9.434 -3.337 1.00 21.44 H new ATOM 0 HG23 THR A 10 2.940 8.976 -4.938 1.00 21.44 H new ATOM 159 N ASN A 11 2.055 11.213 -6.215 1.00 14.02 N ATOM 160 CA ASN A 11 1.505 11.025 -7.584 1.00 72.04 C ATOM 161 C ASN A 11 1.932 9.662 -8.198 1.00 20.12 C ATOM 162 O ASN A 11 1.717 9.397 -9.383 1.00 54.43 O ATOM 163 CB ASN A 11 1.846 12.259 -8.499 1.00 33.13 C ATOM 164 CG ASN A 11 1.136 12.264 -9.864 1.00 22.31 C ATOM 165 OD1 ASN A 11 1.713 11.901 -10.889 1.00 0.54 O ATOM 166 ND2 ASN A 11 -0.132 12.639 -9.882 1.00 34.55 N ATOM 0 H ASN A 11 1.340 11.150 -5.490 1.00 14.02 H new ATOM 0 HA ASN A 11 0.418 10.982 -7.513 1.00 72.04 H new ATOM 0 HB2 ASN A 11 1.584 13.173 -7.965 1.00 33.13 H new ATOM 0 HB3 ASN A 11 2.923 12.284 -8.665 1.00 33.13 H new ATOM 0 HD21 ASN A 11 -0.654 12.631 -10.758 1.00 34.55 H new ATOM 0 HD22 ASN A 11 -0.588 12.936 -9.019 1.00 34.55 H new ATOM 173 N LYS A 12 2.484 8.778 -7.353 1.00 65.21 N ATOM 174 CA LYS A 12 2.917 7.423 -7.762 1.00 23.44 C ATOM 175 C LYS A 12 1.855 6.392 -7.370 1.00 12.33 C ATOM 176 O LYS A 12 1.212 6.530 -6.321 1.00 22.53 O ATOM 177 CB LYS A 12 4.266 7.071 -7.093 1.00 12.42 C ATOM 178 CG LYS A 12 5.424 8.006 -7.476 1.00 2.42 C ATOM 179 CD LYS A 12 6.738 7.643 -6.749 1.00 54.23 C ATOM 180 CE LYS A 12 7.875 8.626 -7.064 1.00 51.44 C ATOM 181 NZ LYS A 12 7.507 10.030 -6.702 1.00 35.15 N ATOM 0 H LYS A 12 2.645 8.977 -6.366 1.00 65.21 H new ATOM 0 HA LYS A 12 3.045 7.407 -8.844 1.00 23.44 H new ATOM 0 HB2 LYS A 12 4.139 7.094 -6.011 1.00 12.42 H new ATOM 0 HB3 LYS A 12 4.535 6.049 -7.361 1.00 12.42 H new ATOM 0 HG2 LYS A 12 5.583 7.960 -8.553 1.00 2.42 H new ATOM 0 HG3 LYS A 12 5.152 9.034 -7.237 1.00 2.42 H new ATOM 0 HD2 LYS A 12 6.562 7.628 -5.673 1.00 54.23 H new ATOM 0 HD3 LYS A 12 7.042 6.636 -7.036 1.00 54.23 H new ATOM 0 HE2 LYS A 12 8.772 8.332 -6.518 1.00 51.44 H new ATOM 0 HE3 LYS A 12 8.117 8.575 -8.126 1.00 51.44 H new ATOM 0 HZ1 LYS A 12 8.350 10.532 -6.357 1.00 35.15 H new ATOM 0 HZ2 LYS A 12 7.133 10.518 -7.541 1.00 35.15 H new ATOM 0 HZ3 LYS A 12 6.782 10.018 -5.957 1.00 35.15 H new ATOM 195 N GLU A 13 1.681 5.366 -8.220 1.00 31.01 N ATOM 196 CA GLU A 13 0.739 4.261 -7.986 1.00 1.34 C ATOM 197 C GLU A 13 1.519 2.997 -7.576 1.00 72.25 C ATOM 198 O GLU A 13 2.472 2.599 -8.255 1.00 73.34 O ATOM 199 CB GLU A 13 -0.122 3.985 -9.243 1.00 44.04 C ATOM 200 CG GLU A 13 -1.179 2.876 -9.041 1.00 23.11 C ATOM 201 CD GLU A 13 -1.998 2.577 -10.301 1.00 73.33 C ATOM 202 OE1 GLU A 13 -1.466 1.920 -11.217 1.00 64.45 O ATOM 203 OE2 GLU A 13 -3.177 2.988 -10.385 1.00 1.33 O ATOM 0 H GLU A 13 2.196 5.281 -9.097 1.00 31.01 H new ATOM 0 HA GLU A 13 0.063 4.544 -7.179 1.00 1.34 H new ATOM 0 HB2 GLU A 13 -0.626 4.906 -9.537 1.00 44.04 H new ATOM 0 HB3 GLU A 13 0.534 3.704 -10.067 1.00 44.04 H new ATOM 0 HG2 GLU A 13 -0.679 1.963 -8.717 1.00 23.11 H new ATOM 0 HG3 GLU A 13 -1.855 3.171 -8.239 1.00 23.11 H new ATOM 210 N PHE A 14 1.073 2.354 -6.495 1.00 33.11 N ATOM 211 CA PHE A 14 1.765 1.229 -5.847 1.00 3.23 C ATOM 212 C PHE A 14 0.903 -0.034 -5.983 1.00 44.34 C ATOM 213 O PHE A 14 -0.323 0.053 -6.046 1.00 34.34 O ATOM 214 CB PHE A 14 2.008 1.563 -4.347 1.00 54.25 C ATOM 215 CG PHE A 14 2.652 2.928 -4.119 1.00 14.45 C ATOM 216 CD1 PHE A 14 4.031 3.101 -4.251 1.00 24.15 C ATOM 217 CD2 PHE A 14 1.876 4.046 -3.792 1.00 20.24 C ATOM 218 CE1 PHE A 14 4.606 4.341 -4.068 1.00 64.22 C ATOM 219 CE2 PHE A 14 2.456 5.284 -3.613 1.00 32.13 C ATOM 220 CZ PHE A 14 3.821 5.429 -3.749 1.00 4.30 C ATOM 0 H PHE A 14 0.199 2.604 -6.032 1.00 33.11 H new ATOM 0 HA PHE A 14 2.729 1.057 -6.326 1.00 3.23 H new ATOM 0 HB2 PHE A 14 1.056 1.527 -3.817 1.00 54.25 H new ATOM 0 HB3 PHE A 14 2.645 0.793 -3.911 1.00 54.25 H new ATOM 0 HD1 PHE A 14 4.654 2.255 -4.499 1.00 24.15 H new ATOM 0 HD2 PHE A 14 0.808 3.937 -3.678 1.00 20.24 H new ATOM 0 HE1 PHE A 14 5.674 4.460 -4.175 1.00 64.22 H new ATOM 0 HE2 PHE A 14 1.843 6.138 -3.367 1.00 32.13 H new ATOM 0 HZ PHE A 14 4.276 6.398 -3.605 1.00 4.30 H new ATOM 230 N THR A 15 1.554 -1.196 -6.077 1.00 43.15 N ATOM 231 CA THR A 15 0.894 -2.503 -6.152 1.00 2.12 C ATOM 232 C THR A 15 1.653 -3.473 -5.247 1.00 53.35 C ATOM 233 O THR A 15 2.837 -3.749 -5.492 1.00 43.12 O ATOM 234 CB THR A 15 0.884 -3.044 -7.615 1.00 72.24 C ATOM 235 OG1 THR A 15 0.289 -2.071 -8.493 1.00 3.34 O ATOM 236 CG2 THR A 15 0.119 -4.373 -7.741 1.00 50.33 C ATOM 0 H THR A 15 2.572 -1.257 -6.104 1.00 43.15 H new ATOM 0 HA THR A 15 -0.142 -2.404 -5.827 1.00 2.12 H new ATOM 0 HB THR A 15 1.921 -3.226 -7.897 1.00 72.24 H new ATOM 0 HG1 THR A 15 0.287 -2.416 -9.410 1.00 3.34 H new ATOM 0 HG21 THR A 15 0.141 -4.708 -8.778 1.00 50.33 H new ATOM 0 HG22 THR A 15 0.589 -5.125 -7.107 1.00 50.33 H new ATOM 0 HG23 THR A 15 -0.915 -4.229 -7.428 1.00 50.33 H new ATOM 244 N VAL A 16 0.992 -3.973 -4.191 1.00 62.43 N ATOM 245 CA VAL A 16 1.656 -4.805 -3.181 1.00 61.41 C ATOM 246 C VAL A 16 1.070 -6.245 -3.186 1.00 41.45 C ATOM 247 O VAL A 16 -0.122 -6.465 -2.941 1.00 63.04 O ATOM 248 CB VAL A 16 1.613 -4.109 -1.764 1.00 62.13 C ATOM 249 CG1 VAL A 16 0.226 -4.175 -1.067 1.00 11.13 C ATOM 250 CG2 VAL A 16 2.738 -4.641 -0.857 1.00 32.24 C ATOM 0 H VAL A 16 -0.000 -3.815 -4.017 1.00 62.43 H new ATOM 0 HA VAL A 16 2.711 -4.905 -3.434 1.00 61.41 H new ATOM 0 HB VAL A 16 1.786 -3.048 -1.944 1.00 62.13 H new ATOM 0 HG11 VAL A 16 0.281 -3.675 -0.100 1.00 11.13 H new ATOM 0 HG12 VAL A 16 -0.518 -3.679 -1.690 1.00 11.13 H new ATOM 0 HG13 VAL A 16 -0.059 -5.217 -0.921 1.00 11.13 H new ATOM 0 HG21 VAL A 16 2.688 -4.147 0.113 1.00 32.24 H new ATOM 0 HG22 VAL A 16 2.620 -5.716 -0.723 1.00 32.24 H new ATOM 0 HG23 VAL A 16 3.704 -4.437 -1.318 1.00 32.24 H new ATOM 260 N CYS A 17 1.928 -7.210 -3.555 1.00 31.44 N ATOM 261 CA CYS A 17 1.584 -8.629 -3.666 1.00 3.24 C ATOM 262 C CYS A 17 2.116 -9.396 -2.447 1.00 21.33 C ATOM 263 O CYS A 17 3.316 -9.685 -2.355 1.00 21.34 O ATOM 264 CB CYS A 17 2.161 -9.184 -4.989 1.00 53.33 C ATOM 265 SG CYS A 17 1.505 -8.350 -6.474 1.00 20.23 S ATOM 0 H CYS A 17 2.902 -7.016 -3.789 1.00 31.44 H new ATOM 0 HA CYS A 17 0.501 -8.754 -3.682 1.00 3.24 H new ATOM 0 HB2 CYS A 17 3.246 -9.082 -4.974 1.00 53.33 H new ATOM 0 HB3 CYS A 17 1.942 -10.250 -5.053 1.00 53.33 H new ATOM 270 N ARG A 18 1.218 -9.650 -1.477 1.00 10.25 N ATOM 271 CA ARG A 18 1.527 -10.393 -0.228 1.00 20.24 C ATOM 272 C ARG A 18 0.631 -11.658 -0.135 1.00 71.12 C ATOM 273 O ARG A 18 -0.549 -11.593 -0.517 1.00 1.11 O ATOM 274 CB ARG A 18 1.326 -9.475 1.036 1.00 42.13 C ATOM 275 CG ARG A 18 2.595 -8.752 1.578 1.00 32.02 C ATOM 276 CD ARG A 18 3.384 -7.964 0.527 1.00 2.13 C ATOM 277 NE ARG A 18 4.409 -7.092 1.139 1.00 20.23 N ATOM 278 CZ ARG A 18 5.463 -6.562 0.496 1.00 71.45 C ATOM 279 NH1 ARG A 18 5.696 -6.805 -0.799 1.00 21.44 N ATOM 280 NH2 ARG A 18 6.258 -5.726 1.139 1.00 40.02 N ATOM 0 H ARG A 18 0.246 -9.345 -1.533 1.00 10.25 H new ATOM 0 HA ARG A 18 2.572 -10.700 -0.253 1.00 20.24 H new ATOM 0 HB2 ARG A 18 0.580 -8.719 0.793 1.00 42.13 H new ATOM 0 HB3 ARG A 18 0.912 -10.085 1.839 1.00 42.13 H new ATOM 0 HG2 ARG A 18 2.295 -8.070 2.374 1.00 32.02 H new ATOM 0 HG3 ARG A 18 3.255 -9.494 2.026 1.00 32.02 H new ATOM 0 HD2 ARG A 18 3.864 -8.659 -0.161 1.00 2.13 H new ATOM 0 HD3 ARG A 18 2.696 -7.357 -0.062 1.00 2.13 H new ATOM 0 HE ARG A 18 4.308 -6.875 2.130 1.00 20.23 H new ATOM 0 HH11 ARG A 18 5.064 -7.408 -1.326 1.00 21.44 H new ATOM 0 HH12 ARG A 18 6.505 -6.387 -1.259 1.00 21.44 H new ATOM 0 HH21 ARG A 18 6.069 -5.489 2.113 1.00 40.02 H new ATOM 0 HH22 ARG A 18 7.061 -5.317 0.662 1.00 40.02 H new ATOM 294 N PRO A 19 1.166 -12.820 0.408 1.00 0.02 N ATOM 295 CA PRO A 19 0.391 -14.092 0.538 1.00 20.33 C ATOM 296 C PRO A 19 -0.818 -13.966 1.496 1.00 13.11 C ATOM 297 O PRO A 19 -1.784 -14.735 1.396 1.00 54.21 O ATOM 298 CB PRO A 19 1.438 -15.111 1.091 1.00 62.14 C ATOM 299 CG PRO A 19 2.776 -14.485 0.805 1.00 71.41 C ATOM 300 CD PRO A 19 2.555 -12.993 0.931 1.00 24.33 C ATOM 0 HA PRO A 19 -0.047 -14.393 -0.414 1.00 20.33 H new ATOM 0 HB2 PRO A 19 1.300 -15.278 2.159 1.00 62.14 H new ATOM 0 HB3 PRO A 19 1.343 -16.080 0.602 1.00 62.14 H new ATOM 0 HG2 PRO A 19 3.531 -14.832 1.511 1.00 71.41 H new ATOM 0 HG3 PRO A 19 3.128 -14.748 -0.193 1.00 71.41 H new ATOM 0 HD2 PRO A 19 2.643 -12.657 1.964 1.00 24.33 H new ATOM 0 HD3 PRO A 19 3.281 -12.426 0.348 1.00 24.33 H new ATOM 308 N ASN A 20 -0.740 -12.994 2.424 1.00 30.23 N ATOM 309 CA ASN A 20 -1.804 -12.719 3.414 1.00 32.22 C ATOM 310 C ASN A 20 -2.435 -11.342 3.146 1.00 71.35 C ATOM 311 O ASN A 20 -1.708 -10.385 2.854 1.00 33.55 O ATOM 312 CB ASN A 20 -1.251 -12.716 4.864 1.00 71.22 C ATOM 313 CG ASN A 20 -0.666 -14.052 5.313 1.00 10.23 C ATOM 314 OD1 ASN A 20 -1.116 -15.119 4.889 1.00 51.11 O ATOM 315 ND2 ASN A 20 0.307 -14.002 6.195 1.00 24.10 N ATOM 0 H ASN A 20 0.065 -12.374 2.510 1.00 30.23 H new ATOM 0 HA ASN A 20 -2.546 -13.511 3.313 1.00 32.22 H new ATOM 0 HB2 ASN A 20 -0.481 -11.949 4.946 1.00 71.22 H new ATOM 0 HB3 ASN A 20 -2.053 -12.436 5.546 1.00 71.22 H new ATOM 0 HD21 ASN A 20 0.716 -14.865 6.552 1.00 24.10 H new ATOM 0 HD22 ASN A 20 0.653 -13.100 6.522 1.00 24.10 H new ATOM 322 N PRO A 21 -3.795 -11.210 3.268 1.00 63.10 N ATOM 323 CA PRO A 21 -4.463 -9.886 3.321 1.00 43.34 C ATOM 324 C PRO A 21 -4.120 -9.150 4.636 1.00 50.24 C ATOM 325 O PRO A 21 -4.201 -7.920 4.713 1.00 42.33 O ATOM 326 CB PRO A 21 -5.970 -10.239 3.220 1.00 5.34 C ATOM 327 CG PRO A 21 -6.071 -11.639 3.759 1.00 44.22 C ATOM 328 CD PRO A 21 -4.783 -12.330 3.348 1.00 41.43 C ATOM 0 HA PRO A 21 -4.147 -9.207 2.529 1.00 43.34 H new ATOM 0 HB2 PRO A 21 -6.579 -9.546 3.801 1.00 5.34 H new ATOM 0 HB3 PRO A 21 -6.321 -10.185 2.190 1.00 5.34 H new ATOM 0 HG2 PRO A 21 -6.184 -11.634 4.843 1.00 44.22 H new ATOM 0 HG3 PRO A 21 -6.940 -12.155 3.350 1.00 44.22 H new ATOM 0 HD2 PRO A 21 -4.480 -13.081 4.078 1.00 41.43 H new ATOM 0 HD3 PRO A 21 -4.889 -12.840 2.391 1.00 41.43 H new ATOM 336 N GLU A 22 -3.723 -9.955 5.655 1.00 24.43 N ATOM 337 CA GLU A 22 -3.207 -9.486 6.953 1.00 1.51 C ATOM 338 C GLU A 22 -1.949 -8.630 6.777 1.00 25.01 C ATOM 339 O GLU A 22 -1.743 -7.669 7.511 1.00 73.12 O ATOM 340 CB GLU A 22 -2.879 -10.710 7.842 1.00 12.22 C ATOM 341 CG GLU A 22 -2.352 -10.373 9.252 1.00 41.05 C ATOM 342 CD GLU A 22 -1.993 -11.615 10.078 1.00 72.20 C ATOM 343 OE1 GLU A 22 -1.132 -12.401 9.629 1.00 35.12 O ATOM 344 OE2 GLU A 22 -2.545 -11.803 11.187 1.00 33.34 O ATOM 0 H GLU A 22 -3.757 -10.972 5.588 1.00 24.43 H new ATOM 0 HA GLU A 22 -3.972 -8.870 7.425 1.00 1.51 H new ATOM 0 HB2 GLU A 22 -3.778 -11.317 7.943 1.00 12.22 H new ATOM 0 HB3 GLU A 22 -2.136 -11.322 7.330 1.00 12.22 H new ATOM 0 HG2 GLU A 22 -1.470 -9.738 9.161 1.00 41.05 H new ATOM 0 HG3 GLU A 22 -3.107 -9.796 9.786 1.00 41.05 H new ATOM 351 N GLU A 23 -1.109 -9.025 5.815 1.00 53.33 N ATOM 352 CA GLU A 23 0.113 -8.299 5.471 1.00 14.41 C ATOM 353 C GLU A 23 -0.210 -7.072 4.603 1.00 23.14 C ATOM 354 O GLU A 23 0.357 -6.001 4.820 1.00 1.53 O ATOM 355 CB GLU A 23 1.102 -9.239 4.744 1.00 71.33 C ATOM 356 CG GLU A 23 1.650 -10.392 5.598 1.00 4.41 C ATOM 357 CD GLU A 23 2.428 -9.905 6.834 1.00 44.53 C ATOM 358 OE1 GLU A 23 3.544 -9.355 6.669 1.00 44.43 O ATOM 359 OE2 GLU A 23 1.934 -10.062 7.971 1.00 20.11 O ATOM 0 H GLU A 23 -1.260 -9.862 5.252 1.00 53.33 H new ATOM 0 HA GLU A 23 0.580 -7.947 6.391 1.00 14.41 H new ATOM 0 HB2 GLU A 23 0.604 -9.659 3.870 1.00 71.33 H new ATOM 0 HB3 GLU A 23 1.941 -8.647 4.379 1.00 71.33 H new ATOM 0 HG2 GLU A 23 0.822 -11.023 5.921 1.00 4.41 H new ATOM 0 HG3 GLU A 23 2.303 -11.013 4.985 1.00 4.41 H new ATOM 366 N VAL A 24 -1.129 -7.253 3.627 1.00 14.04 N ATOM 367 CA VAL A 24 -1.514 -6.201 2.659 1.00 41.51 C ATOM 368 C VAL A 24 -2.039 -4.923 3.356 1.00 65.33 C ATOM 369 O VAL A 24 -1.643 -3.829 2.975 1.00 21.03 O ATOM 370 CB VAL A 24 -2.590 -6.720 1.624 1.00 31.41 C ATOM 371 CG1 VAL A 24 -3.134 -5.574 0.749 1.00 55.14 C ATOM 372 CG2 VAL A 24 -2.028 -7.845 0.725 1.00 44.35 C ATOM 0 H VAL A 24 -1.625 -8.134 3.489 1.00 14.04 H new ATOM 0 HA VAL A 24 -0.602 -5.945 2.120 1.00 41.51 H new ATOM 0 HB VAL A 24 -3.412 -7.129 2.212 1.00 31.41 H new ATOM 0 HG11 VAL A 24 -3.871 -5.969 0.050 1.00 55.14 H new ATOM 0 HG12 VAL A 24 -3.602 -4.822 1.384 1.00 55.14 H new ATOM 0 HG13 VAL A 24 -2.314 -5.120 0.193 1.00 55.14 H new ATOM 0 HG21 VAL A 24 -2.799 -8.173 0.028 1.00 44.35 H new ATOM 0 HG22 VAL A 24 -1.170 -7.470 0.167 1.00 44.35 H new ATOM 0 HG23 VAL A 24 -1.718 -8.686 1.345 1.00 44.35 H new ATOM 382 N GLU A 25 -2.917 -5.081 4.369 1.00 0.23 N ATOM 383 CA GLU A 25 -3.528 -3.935 5.097 1.00 45.14 C ATOM 384 C GLU A 25 -2.457 -3.033 5.762 1.00 3.23 C ATOM 385 O GLU A 25 -2.617 -1.809 5.812 1.00 13.32 O ATOM 386 CB GLU A 25 -4.568 -4.426 6.147 1.00 24.31 C ATOM 387 CG GLU A 25 -4.039 -5.497 7.107 1.00 14.33 C ATOM 388 CD GLU A 25 -5.018 -5.851 8.237 1.00 55.31 C ATOM 389 OE1 GLU A 25 -5.904 -6.715 8.036 1.00 4.24 O ATOM 390 OE2 GLU A 25 -4.889 -5.281 9.344 1.00 31.34 O ATOM 0 H GLU A 25 -3.223 -5.993 4.707 1.00 0.23 H new ATOM 0 HA GLU A 25 -4.050 -3.329 4.357 1.00 45.14 H new ATOM 0 HB2 GLU A 25 -4.910 -3.570 6.729 1.00 24.31 H new ATOM 0 HB3 GLU A 25 -5.437 -4.823 5.622 1.00 24.31 H new ATOM 0 HG2 GLU A 25 -3.810 -6.400 6.540 1.00 14.33 H new ATOM 0 HG3 GLU A 25 -3.103 -5.150 7.545 1.00 14.33 H new ATOM 397 N LYS A 26 -1.355 -3.652 6.249 1.00 41.13 N ATOM 398 CA LYS A 26 -0.205 -2.917 6.807 1.00 72.53 C ATOM 399 C LYS A 26 0.490 -2.137 5.685 1.00 75.53 C ATOM 400 O LYS A 26 0.612 -0.924 5.754 1.00 62.21 O ATOM 401 CB LYS A 26 0.799 -3.883 7.515 1.00 33.13 C ATOM 402 CG LYS A 26 0.407 -4.305 8.954 1.00 71.21 C ATOM 403 CD LYS A 26 -0.905 -5.111 9.032 1.00 75.13 C ATOM 404 CE LYS A 26 -1.276 -5.554 10.455 1.00 51.24 C ATOM 405 NZ LYS A 26 -2.383 -6.552 10.441 1.00 62.22 N ATOM 0 H LYS A 26 -1.243 -4.666 6.264 1.00 41.13 H new ATOM 0 HA LYS A 26 -0.568 -2.219 7.562 1.00 72.53 H new ATOM 0 HB2 LYS A 26 0.905 -4.781 6.906 1.00 33.13 H new ATOM 0 HB3 LYS A 26 1.777 -3.404 7.548 1.00 33.13 H new ATOM 0 HG2 LYS A 26 1.214 -4.901 9.380 1.00 71.21 H new ATOM 0 HG3 LYS A 26 0.311 -3.412 9.571 1.00 71.21 H new ATOM 0 HD2 LYS A 26 -1.716 -4.507 8.626 1.00 75.13 H new ATOM 0 HD3 LYS A 26 -0.817 -5.993 8.398 1.00 75.13 H new ATOM 0 HE2 LYS A 26 -0.402 -5.984 10.944 1.00 51.24 H new ATOM 0 HE3 LYS A 26 -1.574 -4.685 11.042 1.00 51.24 H new ATOM 0 HZ1 LYS A 26 -2.475 -6.982 11.384 1.00 62.22 H new ATOM 0 HZ2 LYS A 26 -3.274 -6.079 10.188 1.00 62.22 H new ATOM 0 HZ3 LYS A 26 -2.174 -7.293 9.742 1.00 62.22 H new ATOM 419 N GLU A 27 0.846 -2.870 4.616 1.00 60.40 N ATOM 420 CA GLU A 27 1.551 -2.329 3.433 1.00 64.40 C ATOM 421 C GLU A 27 0.738 -1.215 2.741 1.00 52.12 C ATOM 422 O GLU A 27 1.309 -0.312 2.131 1.00 3.42 O ATOM 423 CB GLU A 27 1.837 -3.480 2.431 1.00 1.34 C ATOM 424 CG GLU A 27 2.664 -4.657 2.996 1.00 65.02 C ATOM 425 CD GLU A 27 4.072 -4.284 3.500 1.00 15.20 C ATOM 426 OE1 GLU A 27 4.857 -3.691 2.732 1.00 11.34 O ATOM 427 OE2 GLU A 27 4.410 -4.607 4.659 1.00 3.30 O ATOM 0 H GLU A 27 0.651 -3.869 4.545 1.00 60.40 H new ATOM 0 HA GLU A 27 2.489 -1.888 3.770 1.00 64.40 H new ATOM 0 HB2 GLU A 27 0.885 -3.868 2.067 1.00 1.34 H new ATOM 0 HB3 GLU A 27 2.363 -3.068 1.570 1.00 1.34 H new ATOM 0 HG2 GLU A 27 2.109 -5.109 3.818 1.00 65.02 H new ATOM 0 HG3 GLU A 27 2.762 -5.417 2.221 1.00 65.02 H new ATOM 434 N ALA A 28 -0.601 -1.300 2.871 1.00 3.44 N ATOM 435 CA ALA A 28 -1.545 -0.361 2.256 1.00 25.31 C ATOM 436 C ALA A 28 -1.495 0.988 2.973 1.00 42.50 C ATOM 437 O ALA A 28 -1.281 2.019 2.335 1.00 32.31 O ATOM 438 CB ALA A 28 -2.975 -0.943 2.265 1.00 62.41 C ATOM 0 H ALA A 28 -1.057 -2.033 3.414 1.00 3.44 H new ATOM 0 HA ALA A 28 -1.255 -0.205 1.217 1.00 25.31 H new ATOM 0 HB1 ALA A 28 -3.660 -0.231 1.805 1.00 62.41 H new ATOM 0 HB2 ALA A 28 -2.991 -1.877 1.704 1.00 62.41 H new ATOM 0 HB3 ALA A 28 -3.285 -1.132 3.293 1.00 62.41 H new ATOM 444 N ARG A 29 -1.649 0.973 4.318 1.00 22.02 N ATOM 445 CA ARG A 29 -1.670 2.214 5.109 1.00 24.13 C ATOM 446 C ARG A 29 -0.268 2.836 5.182 1.00 21.33 C ATOM 447 O ARG A 29 -0.110 4.003 4.850 1.00 4.15 O ATOM 448 CB ARG A 29 -2.286 2.025 6.532 1.00 73.14 C ATOM 449 CG ARG A 29 -1.510 1.101 7.512 1.00 50.04 C ATOM 450 CD ARG A 29 -2.087 1.142 8.946 1.00 40.43 C ATOM 451 NE ARG A 29 -1.979 2.481 9.551 1.00 52.52 N ATOM 452 CZ ARG A 29 -2.747 2.954 10.556 1.00 11.20 C ATOM 453 NH1 ARG A 29 -3.717 2.214 11.107 1.00 23.53 N ATOM 454 NH2 ARG A 29 -2.538 4.179 11.014 1.00 61.24 N ATOM 0 H ARG A 29 -1.759 0.121 4.868 1.00 22.02 H new ATOM 0 HA ARG A 29 -2.330 2.907 4.587 1.00 24.13 H new ATOM 0 HB2 ARG A 29 -2.382 3.007 6.994 1.00 73.14 H new ATOM 0 HB3 ARG A 29 -3.294 1.628 6.416 1.00 73.14 H new ATOM 0 HG2 ARG A 29 -1.540 0.077 7.141 1.00 50.04 H new ATOM 0 HG3 ARG A 29 -0.462 1.401 7.537 1.00 50.04 H new ATOM 0 HD2 ARG A 29 -3.134 0.839 8.923 1.00 40.43 H new ATOM 0 HD3 ARG A 29 -1.559 0.420 9.569 1.00 40.43 H new ATOM 0 HE ARG A 29 -1.263 3.104 9.179 1.00 52.52 H new ATOM 0 HH11 ARG A 29 -3.891 1.268 10.769 1.00 23.53 H new ATOM 0 HH12 ARG A 29 -4.282 2.597 11.865 1.00 23.53 H new ATOM 0 HH21 ARG A 29 -1.802 4.757 10.608 1.00 61.24 H new ATOM 0 HH22 ARG A 29 -3.113 4.545 11.773 1.00 61.24 H new ATOM 468 N ARG A 30 0.741 2.010 5.531 1.00 25.35 N ATOM 469 CA ARG A 30 2.114 2.463 5.820 1.00 30.04 C ATOM 470 C ARG A 30 2.739 3.195 4.627 1.00 45.05 C ATOM 471 O ARG A 30 3.431 4.193 4.829 1.00 31.25 O ATOM 472 CB ARG A 30 3.014 1.270 6.242 1.00 23.01 C ATOM 473 CG ARG A 30 2.630 0.596 7.578 1.00 42.33 C ATOM 474 CD ARG A 30 2.787 1.514 8.798 1.00 70.14 C ATOM 475 NE ARG A 30 2.269 0.860 10.007 1.00 73.12 N ATOM 476 CZ ARG A 30 2.797 0.941 11.238 1.00 1.11 C ATOM 477 NH1 ARG A 30 3.904 1.655 11.465 1.00 13.14 N ATOM 478 NH2 ARG A 30 2.207 0.308 12.240 1.00 55.03 N ATOM 0 H ARG A 30 0.622 1.001 5.620 1.00 25.35 H new ATOM 0 HA ARG A 30 2.048 3.168 6.649 1.00 30.04 H new ATOM 0 HB2 ARG A 30 2.986 0.518 5.453 1.00 23.01 H new ATOM 0 HB3 ARG A 30 4.044 1.620 6.313 1.00 23.01 H new ATOM 0 HG2 ARG A 30 1.596 0.257 7.520 1.00 42.33 H new ATOM 0 HG3 ARG A 30 3.249 -0.290 7.719 1.00 42.33 H new ATOM 0 HD2 ARG A 30 3.838 1.767 8.937 1.00 70.14 H new ATOM 0 HD3 ARG A 30 2.254 2.449 8.627 1.00 70.14 H new ATOM 0 HE ARG A 30 1.429 0.291 9.901 1.00 73.12 H new ATOM 0 HH11 ARG A 30 4.359 2.148 10.697 1.00 13.14 H new ATOM 0 HH12 ARG A 30 4.293 1.707 12.406 1.00 13.14 H new ATOM 0 HH21 ARG A 30 1.360 -0.234 12.072 1.00 55.03 H new ATOM 0 HH22 ARG A 30 2.600 0.363 13.180 1.00 55.03 H new ATOM 492 N THR A 31 2.495 2.692 3.394 1.00 43.40 N ATOM 493 CA THR A 31 2.968 3.364 2.166 1.00 44.21 C ATOM 494 C THR A 31 2.323 4.760 2.024 1.00 24.01 C ATOM 495 O THR A 31 3.027 5.768 1.957 1.00 24.54 O ATOM 496 CB THR A 31 2.672 2.505 0.893 1.00 61.32 C ATOM 497 OG1 THR A 31 3.299 1.224 1.025 1.00 73.11 O ATOM 498 CG2 THR A 31 3.148 3.176 -0.417 1.00 21.41 C ATOM 0 H THR A 31 1.977 1.829 3.226 1.00 43.40 H new ATOM 0 HA THR A 31 4.048 3.481 2.253 1.00 44.21 H new ATOM 0 HB THR A 31 1.589 2.402 0.824 1.00 61.32 H new ATOM 0 HG1 THR A 31 2.676 0.597 1.448 1.00 73.11 H new ATOM 0 HG21 THR A 31 2.913 2.530 -1.263 1.00 21.41 H new ATOM 0 HG22 THR A 31 2.642 4.133 -0.540 1.00 21.41 H new ATOM 0 HG23 THR A 31 4.225 3.338 -0.372 1.00 21.41 H new ATOM 506 N LYS A 32 0.978 4.791 2.071 1.00 23.11 N ATOM 507 CA LYS A 32 0.174 6.009 1.827 1.00 63.35 C ATOM 508 C LYS A 32 0.481 7.117 2.867 1.00 4.24 C ATOM 509 O LYS A 32 0.547 8.302 2.517 1.00 14.33 O ATOM 510 CB LYS A 32 -1.340 5.629 1.843 1.00 44.21 C ATOM 511 CG LYS A 32 -1.758 4.597 0.761 1.00 71.03 C ATOM 512 CD LYS A 32 -1.766 5.152 -0.687 1.00 61.13 C ATOM 513 CE LYS A 32 -3.106 5.792 -1.084 1.00 45.23 C ATOM 514 NZ LYS A 32 -3.466 6.968 -0.245 1.00 2.32 N ATOM 0 H LYS A 32 0.413 3.968 2.280 1.00 23.11 H new ATOM 0 HA LYS A 32 0.438 6.415 0.850 1.00 63.35 H new ATOM 0 HB2 LYS A 32 -1.590 5.228 2.825 1.00 44.21 H new ATOM 0 HB3 LYS A 32 -1.930 6.536 1.709 1.00 44.21 H new ATOM 0 HG2 LYS A 32 -1.079 3.746 0.807 1.00 71.03 H new ATOM 0 HG3 LYS A 32 -2.754 4.223 0.999 1.00 71.03 H new ATOM 0 HD2 LYS A 32 -0.973 5.893 -0.790 1.00 61.13 H new ATOM 0 HD3 LYS A 32 -1.538 4.343 -1.380 1.00 61.13 H new ATOM 0 HE2 LYS A 32 -3.059 6.100 -2.129 1.00 45.23 H new ATOM 0 HE3 LYS A 32 -3.895 5.044 -1.008 1.00 45.23 H new ATOM 0 HZ1 LYS A 32 -4.205 7.522 -0.723 1.00 2.32 H new ATOM 0 HZ2 LYS A 32 -3.819 6.642 0.677 1.00 2.32 H new ATOM 0 HZ3 LYS A 32 -2.625 7.563 -0.102 1.00 2.32 H new ATOM 528 N GLU A 33 0.702 6.694 4.129 1.00 31.22 N ATOM 529 CA GLU A 33 1.053 7.583 5.259 1.00 43.44 C ATOM 530 C GLU A 33 2.458 8.160 5.070 1.00 34.31 C ATOM 531 O GLU A 33 2.668 9.359 5.228 1.00 21.14 O ATOM 532 CB GLU A 33 0.986 6.801 6.603 1.00 44.25 C ATOM 533 CG GLU A 33 -0.413 6.274 6.975 1.00 10.42 C ATOM 534 CD GLU A 33 -0.387 5.398 8.237 1.00 2.04 C ATOM 535 OE1 GLU A 33 0.115 4.257 8.164 1.00 2.15 O ATOM 536 OE2 GLU A 33 -0.816 5.863 9.313 1.00 12.44 O ATOM 0 H GLU A 33 0.641 5.712 4.397 1.00 31.22 H new ATOM 0 HA GLU A 33 0.334 8.402 5.285 1.00 43.44 H new ATOM 0 HB2 GLU A 33 1.675 5.958 6.551 1.00 44.25 H new ATOM 0 HB3 GLU A 33 1.338 7.451 7.404 1.00 44.25 H new ATOM 0 HG2 GLU A 33 -1.086 7.116 7.133 1.00 10.42 H new ATOM 0 HG3 GLU A 33 -0.815 5.697 6.142 1.00 10.42 H new ATOM 543 N GLU A 34 3.403 7.277 4.716 1.00 22.54 N ATOM 544 CA GLU A 34 4.823 7.620 4.511 1.00 51.02 C ATOM 545 C GLU A 34 5.011 8.587 3.331 1.00 40.33 C ATOM 546 O GLU A 34 5.977 9.344 3.292 1.00 4.13 O ATOM 547 CB GLU A 34 5.639 6.325 4.280 1.00 15.44 C ATOM 548 CG GLU A 34 7.173 6.502 4.200 1.00 72.14 C ATOM 549 CD GLU A 34 7.902 5.169 3.980 1.00 52.21 C ATOM 550 OE1 GLU A 34 8.099 4.777 2.814 1.00 65.24 O ATOM 551 OE2 GLU A 34 8.261 4.498 4.968 1.00 1.55 O ATOM 0 H GLU A 34 3.202 6.289 4.561 1.00 22.54 H new ATOM 0 HA GLU A 34 5.183 8.126 5.406 1.00 51.02 H new ATOM 0 HB2 GLU A 34 5.414 5.628 5.087 1.00 15.44 H new ATOM 0 HB3 GLU A 34 5.297 5.863 3.354 1.00 15.44 H new ATOM 0 HG2 GLU A 34 7.416 7.185 3.386 1.00 72.14 H new ATOM 0 HG3 GLU A 34 7.532 6.962 5.120 1.00 72.14 H new ATOM 558 N GLU A 35 4.087 8.554 2.367 1.00 13.13 N ATOM 559 CA GLU A 35 4.090 9.507 1.251 1.00 73.33 C ATOM 560 C GLU A 35 3.525 10.864 1.709 1.00 73.03 C ATOM 561 O GLU A 35 3.995 11.921 1.286 1.00 71.42 O ATOM 562 CB GLU A 35 3.304 8.934 0.049 1.00 44.52 C ATOM 563 CG GLU A 35 3.823 7.574 -0.481 1.00 45.00 C ATOM 564 CD GLU A 35 5.314 7.577 -0.888 1.00 30.43 C ATOM 565 OE1 GLU A 35 6.195 7.406 -0.012 1.00 14.33 O ATOM 566 OE2 GLU A 35 5.618 7.771 -2.083 1.00 45.44 O ATOM 0 H GLU A 35 3.325 7.876 2.336 1.00 13.13 H new ATOM 0 HA GLU A 35 5.117 9.669 0.923 1.00 73.33 H new ATOM 0 HB2 GLU A 35 2.259 8.820 0.338 1.00 44.52 H new ATOM 0 HB3 GLU A 35 3.333 9.659 -0.764 1.00 44.52 H new ATOM 0 HG2 GLU A 35 3.670 6.816 0.287 1.00 45.00 H new ATOM 0 HG3 GLU A 35 3.224 7.281 -1.343 1.00 45.00 H new ATOM 573 N CYS A 36 2.522 10.822 2.604 1.00 40.35 N ATOM 574 CA CYS A 36 1.886 12.035 3.181 1.00 72.41 C ATOM 575 C CYS A 36 2.568 12.470 4.505 1.00 13.22 C ATOM 576 O CYS A 36 1.966 13.183 5.326 1.00 44.22 O ATOM 577 CB CYS A 36 0.378 11.756 3.380 1.00 3.53 C ATOM 578 SG CYS A 36 -0.503 11.280 1.843 1.00 63.35 S ATOM 0 H CYS A 36 2.125 9.949 2.952 1.00 40.35 H new ATOM 0 HA CYS A 36 2.011 12.869 2.490 1.00 72.41 H new ATOM 0 HB2 CYS A 36 0.260 10.960 4.115 1.00 3.53 H new ATOM 0 HB3 CYS A 36 -0.094 12.646 3.796 1.00 3.53 H new ATOM 583 N ARG A 37 3.839 12.050 4.681 1.00 11.44 N ATOM 584 CA ARG A 37 4.667 12.371 5.859 1.00 74.25 C ATOM 585 C ARG A 37 6.142 12.352 5.438 1.00 4.54 C ATOM 586 O ARG A 37 6.735 13.427 5.270 1.00 40.12 O ATOM 587 CB ARG A 37 4.356 11.379 7.032 1.00 3.04 C ATOM 588 CG ARG A 37 5.334 11.359 8.241 1.00 60.13 C ATOM 589 CD ARG A 37 5.608 12.734 8.901 1.00 54.04 C ATOM 590 NE ARG A 37 6.779 13.414 8.301 1.00 64.03 N ATOM 591 CZ ARG A 37 7.137 14.692 8.505 1.00 5.11 C ATOM 592 NH1 ARG A 37 6.423 15.492 9.300 1.00 3.43 N ATOM 593 NH2 ARG A 37 8.222 15.169 7.908 1.00 31.44 N ATOM 0 H ARG A 37 4.324 11.470 3.997 1.00 11.44 H new ATOM 0 HA ARG A 37 4.434 13.368 6.234 1.00 74.25 H new ATOM 0 HB2 ARG A 37 3.360 11.609 7.410 1.00 3.04 H new ATOM 0 HB3 ARG A 37 4.315 10.372 6.617 1.00 3.04 H new ATOM 0 HG2 ARG A 37 4.934 10.685 8.999 1.00 60.13 H new ATOM 0 HG3 ARG A 37 6.284 10.939 7.911 1.00 60.13 H new ATOM 0 HD2 ARG A 37 4.728 13.368 8.796 1.00 54.04 H new ATOM 0 HD3 ARG A 37 5.777 12.596 9.969 1.00 54.04 H new ATOM 0 HE ARG A 37 7.367 12.862 7.676 1.00 64.03 H new ATOM 0 HH11 ARG A 37 5.588 15.135 9.766 1.00 3.43 H new ATOM 0 HH12 ARG A 37 6.712 16.460 9.442 1.00 3.43 H new ATOM 0 HH21 ARG A 37 8.776 14.566 7.300 1.00 31.44 H new ATOM 0 HH22 ARG A 37 8.502 16.139 8.057 1.00 31.44 H new ATOM 607 N LYS A 38 6.700 11.132 5.250 1.00 44.53 N ATOM 608 CA LYS A 38 8.115 10.905 4.890 1.00 72.24 C ATOM 609 C LYS A 38 9.053 11.318 6.068 1.00 13.03 C ATOM 610 O LYS A 38 9.566 10.426 6.777 1.00 23.34 O ATOM 611 CB LYS A 38 8.479 11.608 3.528 1.00 23.30 C ATOM 612 CG LYS A 38 9.897 11.321 2.977 1.00 5.52 C ATOM 613 CD LYS A 38 10.138 9.849 2.546 1.00 44.13 C ATOM 614 CE LYS A 38 9.440 9.444 1.228 1.00 32.34 C ATOM 615 NZ LYS A 38 7.964 9.279 1.366 1.00 63.33 N ATOM 616 OXT LYS A 38 9.257 12.531 6.294 1.00 36.03 O ATOM 0 H LYS A 38 6.169 10.266 5.346 1.00 44.53 H new ATOM 0 HA LYS A 38 8.270 9.839 4.725 1.00 72.24 H new ATOM 0 HB2 LYS A 38 7.750 11.303 2.778 1.00 23.30 H new ATOM 0 HB3 LYS A 38 8.371 12.685 3.657 1.00 23.30 H new ATOM 0 HG2 LYS A 38 10.078 11.971 2.121 1.00 5.52 H new ATOM 0 HG3 LYS A 38 10.629 11.587 3.739 1.00 5.52 H new ATOM 0 HD2 LYS A 38 11.210 9.686 2.439 1.00 44.13 H new ATOM 0 HD3 LYS A 38 9.793 9.190 3.342 1.00 44.13 H new ATOM 0 HE2 LYS A 38 9.644 10.200 0.470 1.00 32.34 H new ATOM 0 HE3 LYS A 38 9.871 8.509 0.870 1.00 32.34 H new ATOM 0 HZ1 LYS A 38 7.659 8.434 0.842 1.00 63.33 H new ATOM 0 HZ2 LYS A 38 7.719 9.170 2.371 1.00 63.33 H new ATOM 0 HZ3 LYS A 38 7.484 10.117 0.982 1.00 63.33 H new TER 630 LYS A 38