USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 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 165:sc= 0.196 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -156:sc= 0.656 (180deg=0.228) USER MOD Single : A 1 GLN : amide:sc= -0.224 K(o=-0.22,f=-2.5!) USER MOD Single : A 1 GLN N :NH3+ -163:sc=-0.00901 (180deg=-0.287) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -118:sc= -0.243 USER MOD Single : A 11 ASN : amide:sc= 0.124 K(o=0.12,f=-2.9!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.292 K(o=0.29,f=-8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 74:sc= 1.11 USER MOD Single : A 32 LYS NZ :NH3+ -112:sc= -0.0879 (180deg=-1.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.249 -10.192 -6.204 1.00 12.23 N ATOM 2 CA GLN A 1 -3.297 -10.526 -5.114 1.00 55.23 C ATOM 3 C GLN A 1 -2.336 -9.344 -4.887 1.00 23.33 C ATOM 4 O GLN A 1 -2.236 -8.804 -3.773 1.00 24.23 O ATOM 5 CB GLN A 1 -2.499 -11.826 -5.437 1.00 11.43 C ATOM 6 CG GLN A 1 -3.319 -13.144 -5.403 1.00 75.25 C ATOM 7 CD GLN A 1 -4.315 -13.286 -6.551 1.00 12.11 C ATOM 8 OE1 GLN A 1 -5.478 -12.901 -6.432 1.00 75.45 O ATOM 9 NE2 GLN A 1 -3.861 -13.827 -7.669 1.00 14.24 N ATOM 0 H1 GLN A 1 -5.060 -10.842 -6.168 1.00 12.23 H new ATOM 0 H2 GLN A 1 -4.583 -9.214 -6.085 1.00 12.23 H new ATOM 0 H3 GLN A 1 -3.771 -10.285 -7.123 1.00 12.23 H new ATOM 0 HA GLN A 1 -3.866 -10.708 -4.202 1.00 55.23 H new ATOM 0 HB2 GLN A 1 -2.055 -11.721 -6.427 1.00 11.43 H new ATOM 0 HB3 GLN A 1 -1.677 -11.912 -4.726 1.00 11.43 H new ATOM 0 HG2 GLN A 1 -2.631 -13.989 -5.426 1.00 75.25 H new ATOM 0 HG3 GLN A 1 -3.859 -13.199 -4.458 1.00 75.25 H new ATOM 0 HE21 GLN A 1 -2.890 -14.134 -7.729 1.00 14.24 H new ATOM 0 HE22 GLN A 1 -4.482 -13.937 -8.471 1.00 14.24 H new ATOM 20 N CYS A 2 -1.625 -8.954 -5.961 1.00 13.11 N ATOM 21 CA CYS A 2 -0.733 -7.782 -5.970 1.00 34.20 C ATOM 22 C CYS A 2 -1.587 -6.497 -6.027 1.00 44.44 C ATOM 23 O CYS A 2 -2.076 -6.104 -7.094 1.00 21.43 O ATOM 24 CB CYS A 2 0.249 -7.867 -7.162 1.00 12.42 C ATOM 25 SG CYS A 2 1.294 -9.368 -7.212 1.00 54.25 S ATOM 0 H CYS A 2 -1.654 -9.448 -6.853 1.00 13.11 H new ATOM 0 HA CYS A 2 -0.137 -7.761 -5.058 1.00 34.20 H new ATOM 0 HB2 CYS A 2 -0.324 -7.813 -8.088 1.00 12.42 H new ATOM 0 HB3 CYS A 2 0.899 -6.993 -7.138 1.00 12.42 H new ATOM 30 N TYR A 3 -1.794 -5.898 -4.850 1.00 20.10 N ATOM 31 CA TYR A 3 -2.735 -4.787 -4.636 1.00 35.13 C ATOM 32 C TYR A 3 -2.244 -3.486 -5.286 1.00 15.10 C ATOM 33 O TYR A 3 -1.081 -3.132 -5.139 1.00 1.44 O ATOM 34 CB TYR A 3 -2.919 -4.576 -3.118 1.00 75.11 C ATOM 35 CG TYR A 3 -4.074 -3.645 -2.686 1.00 4.52 C ATOM 36 CD1 TYR A 3 -5.387 -3.906 -3.088 1.00 72.35 C ATOM 37 CD2 TYR A 3 -3.855 -2.535 -1.859 1.00 23.14 C ATOM 38 CE1 TYR A 3 -6.432 -3.096 -2.686 1.00 54.11 C ATOM 39 CE2 TYR A 3 -4.897 -1.732 -1.456 1.00 71.22 C ATOM 40 CZ TYR A 3 -6.176 -2.008 -1.873 1.00 54.33 C ATOM 41 OH TYR A 3 -7.211 -1.195 -1.469 1.00 11.42 O ATOM 0 H TYR A 3 -1.303 -6.176 -4.000 1.00 20.10 H new ATOM 0 HA TYR A 3 -3.684 -5.046 -5.104 1.00 35.13 H new ATOM 0 HB2 TYR A 3 -3.075 -5.550 -2.655 1.00 75.11 H new ATOM 0 HB3 TYR A 3 -1.989 -4.176 -2.714 1.00 75.11 H new ATOM 0 HD1 TYR A 3 -5.588 -4.755 -3.724 1.00 72.35 H new ATOM 0 HD2 TYR A 3 -2.851 -2.306 -1.532 1.00 23.14 H new ATOM 0 HE1 TYR A 3 -7.441 -3.312 -3.005 1.00 54.11 H new ATOM 0 HE2 TYR A 3 -4.709 -0.885 -0.812 1.00 71.22 H new ATOM 0 HH TYR A 3 -6.861 -0.477 -0.901 1.00 11.42 H new ATOM 51 N THR A 4 -3.151 -2.796 -5.986 1.00 40.45 N ATOM 52 CA THR A 4 -2.904 -1.452 -6.521 1.00 44.13 C ATOM 53 C THR A 4 -3.535 -0.418 -5.572 1.00 72.11 C ATOM 54 O THR A 4 -4.706 -0.547 -5.188 1.00 3.54 O ATOM 55 CB THR A 4 -3.495 -1.277 -7.959 1.00 54.15 C ATOM 56 OG1 THR A 4 -3.057 -2.352 -8.803 1.00 73.32 O ATOM 57 CG2 THR A 4 -3.070 0.065 -8.589 1.00 52.44 C ATOM 0 H THR A 4 -4.082 -3.156 -6.199 1.00 40.45 H new ATOM 0 HA THR A 4 -1.826 -1.303 -6.591 1.00 44.13 H new ATOM 0 HB THR A 4 -4.581 -1.288 -7.871 1.00 54.15 H new ATOM 0 HG1 THR A 4 -3.432 -2.237 -9.701 1.00 73.32 H new ATOM 0 HG21 THR A 4 -3.500 0.151 -9.587 1.00 52.44 H new ATOM 0 HG22 THR A 4 -3.427 0.887 -7.969 1.00 52.44 H new ATOM 0 HG23 THR A 4 -1.983 0.107 -8.657 1.00 52.44 H new ATOM 65 N PHE A 5 -2.735 0.581 -5.176 1.00 22.23 N ATOM 66 CA PHE A 5 -3.157 1.645 -4.252 1.00 34.44 C ATOM 67 C PHE A 5 -2.352 2.908 -4.537 1.00 53.15 C ATOM 68 O PHE A 5 -1.144 2.841 -4.722 1.00 53.34 O ATOM 69 CB PHE A 5 -2.982 1.196 -2.771 1.00 62.14 C ATOM 70 CG PHE A 5 -1.615 0.569 -2.416 1.00 34.30 C ATOM 71 CD1 PHE A 5 -1.300 -0.717 -2.835 1.00 71.24 C ATOM 72 CD2 PHE A 5 -0.682 1.243 -1.647 1.00 32.11 C ATOM 73 CE1 PHE A 5 -0.116 -1.308 -2.506 1.00 23.42 C ATOM 74 CE2 PHE A 5 0.515 0.649 -1.302 1.00 13.21 C ATOM 75 CZ PHE A 5 0.793 -0.633 -1.733 1.00 23.34 C ATOM 0 H PHE A 5 -1.769 0.675 -5.490 1.00 22.23 H new ATOM 0 HA PHE A 5 -4.215 1.854 -4.407 1.00 34.44 H new ATOM 0 HB2 PHE A 5 -3.142 2.061 -2.127 1.00 62.14 H new ATOM 0 HB3 PHE A 5 -3.764 0.474 -2.535 1.00 62.14 H new ATOM 0 HD1 PHE A 5 -2.011 -1.263 -3.437 1.00 71.24 H new ATOM 0 HD2 PHE A 5 -0.894 2.248 -1.312 1.00 32.11 H new ATOM 0 HE1 PHE A 5 0.105 -2.306 -2.854 1.00 23.42 H new ATOM 0 HE2 PHE A 5 1.232 1.185 -0.697 1.00 13.21 H new ATOM 0 HZ PHE A 5 1.726 -1.104 -1.461 1.00 23.34 H new ATOM 85 N ARG A 6 -3.025 4.061 -4.521 1.00 42.43 N ATOM 86 CA ARG A 6 -2.424 5.347 -4.905 1.00 24.04 C ATOM 87 C ARG A 6 -2.475 6.327 -3.736 1.00 23.23 C ATOM 88 O ARG A 6 -3.556 6.605 -3.210 1.00 74.14 O ATOM 89 CB ARG A 6 -3.186 5.940 -6.117 1.00 72.03 C ATOM 90 CG ARG A 6 -2.539 7.210 -6.722 1.00 13.25 C ATOM 91 CD ARG A 6 -3.273 7.709 -7.975 1.00 21.35 C ATOM 92 NE ARG A 6 -2.453 8.651 -8.758 1.00 33.04 N ATOM 93 CZ ARG A 6 -2.234 8.557 -10.081 1.00 0.43 C ATOM 94 NH1 ARG A 6 -2.779 7.573 -10.796 1.00 71.11 N ATOM 95 NH2 ARG A 6 -1.460 9.436 -10.684 1.00 35.32 N ATOM 0 H ARG A 6 -4.003 4.133 -4.242 1.00 42.43 H new ATOM 0 HA ARG A 6 -1.382 5.179 -5.178 1.00 24.04 H new ATOM 0 HB2 ARG A 6 -3.257 5.178 -6.894 1.00 72.03 H new ATOM 0 HB3 ARG A 6 -4.204 6.178 -5.809 1.00 72.03 H new ATOM 0 HG2 ARG A 6 -2.530 8.001 -5.972 1.00 13.25 H new ATOM 0 HG3 ARG A 6 -1.500 6.998 -6.975 1.00 13.25 H new ATOM 0 HD2 ARG A 6 -3.543 6.858 -8.600 1.00 21.35 H new ATOM 0 HD3 ARG A 6 -4.203 8.196 -7.681 1.00 21.35 H new ATOM 0 HE ARG A 6 -2.021 9.430 -8.261 1.00 33.04 H new ATOM 0 HH11 ARG A 6 -3.371 6.879 -10.340 1.00 71.11 H new ATOM 0 HH12 ARG A 6 -2.604 7.514 -11.799 1.00 71.11 H new ATOM 0 HH21 ARG A 6 -1.027 10.187 -10.147 1.00 35.32 H new ATOM 0 HH22 ARG A 6 -1.294 9.365 -11.688 1.00 35.32 H new ATOM 109 N SER A 7 -1.305 6.828 -3.314 1.00 13.14 N ATOM 110 CA SER A 7 -1.239 7.925 -2.347 1.00 35.02 C ATOM 111 C SER A 7 -1.481 9.241 -3.088 1.00 32.33 C ATOM 112 O SER A 7 -0.936 9.461 -4.180 1.00 72.23 O ATOM 113 CB SER A 7 0.104 7.946 -1.605 1.00 15.45 C ATOM 114 OG SER A 7 0.197 9.055 -0.732 1.00 33.32 O ATOM 0 H SER A 7 -0.396 6.490 -3.628 1.00 13.14 H new ATOM 0 HA SER A 7 -2.009 7.782 -1.589 1.00 35.02 H new ATOM 0 HB2 SER A 7 0.221 7.023 -1.037 1.00 15.45 H new ATOM 0 HB3 SER A 7 0.919 7.981 -2.327 1.00 15.45 H new ATOM 0 HG SER A 7 0.943 9.627 -1.009 1.00 33.32 H new ATOM 120 N GLU A 8 -2.309 10.093 -2.489 1.00 63.40 N ATOM 121 CA GLU A 8 -2.759 11.348 -3.090 1.00 23.04 C ATOM 122 C GLU A 8 -1.655 12.417 -3.005 1.00 75.10 C ATOM 123 O GLU A 8 -1.463 13.204 -3.942 1.00 20.45 O ATOM 124 CB GLU A 8 -4.053 11.806 -2.371 1.00 33.43 C ATOM 125 CG GLU A 8 -5.131 10.701 -2.269 1.00 22.32 C ATOM 126 CD GLU A 8 -6.414 11.164 -1.562 1.00 23.42 C ATOM 127 OE1 GLU A 8 -6.435 11.212 -0.314 1.00 41.12 O ATOM 128 OE2 GLU A 8 -7.407 11.488 -2.247 1.00 33.24 O ATOM 0 H GLU A 8 -2.693 9.929 -1.558 1.00 63.40 H new ATOM 0 HA GLU A 8 -2.975 11.198 -4.148 1.00 23.04 H new ATOM 0 HB2 GLU A 8 -3.799 12.148 -1.368 1.00 33.43 H new ATOM 0 HB3 GLU A 8 -4.471 12.661 -2.903 1.00 33.43 H new ATOM 0 HG2 GLU A 8 -5.382 10.355 -3.272 1.00 22.32 H new ATOM 0 HG3 GLU A 8 -4.717 9.848 -1.732 1.00 22.32 H new ATOM 135 N CYS A 9 -0.899 12.380 -1.889 1.00 53.10 N ATOM 136 CA CYS A 9 0.162 13.360 -1.574 1.00 35.24 C ATOM 137 C CYS A 9 1.417 13.180 -2.456 1.00 25.24 C ATOM 138 O CYS A 9 2.287 14.058 -2.498 1.00 71.13 O ATOM 139 CB CYS A 9 0.535 13.242 -0.084 1.00 3.11 C ATOM 140 SG CYS A 9 1.038 11.564 0.421 1.00 10.32 S ATOM 0 H CYS A 9 -1.009 11.662 -1.173 1.00 53.10 H new ATOM 0 HA CYS A 9 -0.230 14.355 -1.787 1.00 35.24 H new ATOM 0 HB2 CYS A 9 1.348 13.935 0.133 1.00 3.11 H new ATOM 0 HB3 CYS A 9 -0.318 13.552 0.520 1.00 3.11 H new ATOM 145 N THR A 10 1.498 12.044 -3.165 1.00 24.21 N ATOM 146 CA THR A 10 2.598 11.745 -4.100 1.00 53.13 C ATOM 147 C THR A 10 2.051 11.659 -5.525 1.00 14.15 C ATOM 148 O THR A 10 2.805 11.850 -6.491 1.00 25.32 O ATOM 149 CB THR A 10 3.324 10.407 -3.730 1.00 52.10 C ATOM 150 OG1 THR A 10 4.481 10.199 -4.557 1.00 22.21 O ATOM 151 CG2 THR A 10 2.412 9.193 -3.864 1.00 43.24 C ATOM 0 H THR A 10 0.800 11.302 -3.107 1.00 24.21 H new ATOM 0 HA THR A 10 3.328 12.551 -4.030 1.00 53.13 H new ATOM 0 HB THR A 10 3.622 10.508 -2.686 1.00 52.10 H new ATOM 0 HG1 THR A 10 5.047 9.505 -4.159 1.00 22.21 H new ATOM 0 HG21 THR A 10 2.964 8.292 -3.596 1.00 43.24 H new ATOM 0 HG22 THR A 10 1.556 9.306 -3.199 1.00 43.24 H new ATOM 0 HG23 THR A 10 2.063 9.112 -4.893 1.00 43.24 H new ATOM 159 N ASN A 11 0.731 11.345 -5.623 1.00 21.55 N ATOM 160 CA ASN A 11 0.011 11.156 -6.894 1.00 31.13 C ATOM 161 C ASN A 11 0.639 9.987 -7.690 1.00 15.32 C ATOM 162 O ASN A 11 0.854 10.056 -8.910 1.00 11.02 O ATOM 163 CB ASN A 11 -0.015 12.510 -7.666 1.00 21.22 C ATOM 164 CG ASN A 11 -0.806 12.496 -8.977 1.00 52.14 C ATOM 165 OD1 ASN A 11 -1.796 11.784 -9.108 1.00 64.51 O ATOM 166 ND2 ASN A 11 -0.378 13.296 -9.938 1.00 14.12 N ATOM 0 H ASN A 11 0.136 11.216 -4.804 1.00 21.55 H new ATOM 0 HA ASN A 11 -1.027 10.871 -6.721 1.00 31.13 H new ATOM 0 HB2 ASN A 11 -0.437 13.274 -7.013 1.00 21.22 H new ATOM 0 HB3 ASN A 11 1.011 12.807 -7.882 1.00 21.22 H new ATOM 0 HD21 ASN A 11 -0.876 13.336 -10.827 1.00 14.12 H new ATOM 0 HD22 ASN A 11 0.450 13.873 -9.790 1.00 14.12 H new ATOM 173 N LYS A 12 0.903 8.881 -6.972 1.00 43.40 N ATOM 174 CA LYS A 12 1.593 7.708 -7.541 1.00 3.24 C ATOM 175 C LYS A 12 1.014 6.405 -6.963 1.00 22.32 C ATOM 176 O LYS A 12 0.725 6.329 -5.761 1.00 31.32 O ATOM 177 CB LYS A 12 3.127 7.806 -7.266 1.00 44.00 C ATOM 178 CG LYS A 12 3.987 6.793 -8.054 1.00 72.30 C ATOM 179 CD LYS A 12 3.759 6.905 -9.586 1.00 31.53 C ATOM 180 CE LYS A 12 4.652 5.965 -10.402 1.00 44.23 C ATOM 181 NZ LYS A 12 4.287 6.002 -11.838 1.00 53.12 N ATOM 0 H LYS A 12 0.647 8.774 -5.990 1.00 43.40 H new ATOM 0 HA LYS A 12 1.434 7.695 -8.619 1.00 3.24 H new ATOM 0 HB2 LYS A 12 3.463 8.814 -7.509 1.00 44.00 H new ATOM 0 HB3 LYS A 12 3.302 7.660 -6.200 1.00 44.00 H new ATOM 0 HG2 LYS A 12 5.041 6.961 -7.831 1.00 72.30 H new ATOM 0 HG3 LYS A 12 3.749 5.782 -7.725 1.00 72.30 H new ATOM 0 HD2 LYS A 12 2.715 6.686 -9.808 1.00 31.53 H new ATOM 0 HD3 LYS A 12 3.943 7.933 -9.900 1.00 31.53 H new ATOM 0 HE2 LYS A 12 5.696 6.253 -10.281 1.00 44.23 H new ATOM 0 HE3 LYS A 12 4.556 4.947 -10.024 1.00 44.23 H new ATOM 0 HZ1 LYS A 12 4.906 5.357 -12.370 1.00 53.12 H new ATOM 0 HZ2 LYS A 12 3.297 5.705 -11.952 1.00 53.12 H new ATOM 0 HZ3 LYS A 12 4.402 6.970 -12.201 1.00 53.12 H new ATOM 195 N GLU A 13 0.827 5.393 -7.837 1.00 12.41 N ATOM 196 CA GLU A 13 0.302 4.072 -7.455 1.00 4.03 C ATOM 197 C GLU A 13 1.457 3.143 -7.071 1.00 13.14 C ATOM 198 O GLU A 13 2.599 3.324 -7.516 1.00 45.02 O ATOM 199 CB GLU A 13 -0.538 3.460 -8.606 1.00 0.14 C ATOM 200 CG GLU A 13 -1.671 4.370 -9.089 1.00 41.42 C ATOM 201 CD GLU A 13 -2.564 3.713 -10.137 1.00 63.04 C ATOM 202 OE1 GLU A 13 -2.200 3.716 -11.326 1.00 20.04 O ATOM 203 OE2 GLU A 13 -3.631 3.170 -9.781 1.00 74.44 O ATOM 0 H GLU A 13 1.038 5.474 -8.832 1.00 12.41 H new ATOM 0 HA GLU A 13 -0.353 4.191 -6.592 1.00 4.03 H new ATOM 0 HB2 GLU A 13 0.120 3.236 -9.446 1.00 0.14 H new ATOM 0 HB3 GLU A 13 -0.961 2.513 -8.272 1.00 0.14 H new ATOM 0 HG2 GLU A 13 -2.281 4.665 -8.235 1.00 41.42 H new ATOM 0 HG3 GLU A 13 -1.243 5.282 -9.506 1.00 41.42 H new ATOM 210 N PHE A 14 1.148 2.167 -6.212 1.00 44.10 N ATOM 211 CA PHE A 14 2.106 1.187 -5.678 1.00 50.14 C ATOM 212 C PHE A 14 1.482 -0.209 -5.821 1.00 50.33 C ATOM 213 O PHE A 14 0.263 -0.333 -6.040 1.00 1.14 O ATOM 214 CB PHE A 14 2.407 1.479 -4.183 1.00 45.15 C ATOM 215 CG PHE A 14 2.654 2.945 -3.866 1.00 23.10 C ATOM 216 CD1 PHE A 14 3.845 3.559 -4.228 1.00 24.40 C ATOM 217 CD2 PHE A 14 1.673 3.708 -3.230 1.00 63.11 C ATOM 218 CE1 PHE A 14 4.051 4.888 -3.962 1.00 21.42 C ATOM 219 CE2 PHE A 14 1.879 5.032 -2.967 1.00 21.35 C ATOM 220 CZ PHE A 14 3.065 5.624 -3.333 1.00 10.35 C ATOM 0 H PHE A 14 0.201 2.031 -5.858 1.00 44.10 H new ATOM 0 HA PHE A 14 3.045 1.246 -6.229 1.00 50.14 H new ATOM 0 HB2 PHE A 14 1.570 1.126 -3.581 1.00 45.15 H new ATOM 0 HB3 PHE A 14 3.282 0.903 -3.882 1.00 45.15 H new ATOM 0 HD1 PHE A 14 4.615 2.986 -4.723 1.00 24.40 H new ATOM 0 HD2 PHE A 14 0.740 3.246 -2.943 1.00 63.11 H new ATOM 0 HE1 PHE A 14 4.982 5.359 -4.243 1.00 21.42 H new ATOM 0 HE2 PHE A 14 1.113 5.612 -2.473 1.00 21.35 H new ATOM 0 HZ PHE A 14 3.227 6.672 -3.127 1.00 10.35 H new ATOM 230 N THR A 15 2.314 -1.247 -5.685 1.00 45.12 N ATOM 231 CA THR A 15 1.887 -2.642 -5.818 1.00 30.53 C ATOM 232 C THR A 15 2.605 -3.521 -4.781 1.00 42.43 C ATOM 233 O THR A 15 3.840 -3.559 -4.755 1.00 52.32 O ATOM 234 CB THR A 15 2.169 -3.151 -7.260 1.00 51.21 C ATOM 235 OG1 THR A 15 1.532 -2.276 -8.212 1.00 30.42 O ATOM 236 CG2 THR A 15 1.660 -4.576 -7.488 1.00 42.13 C ATOM 0 H THR A 15 3.307 -1.141 -5.479 1.00 45.12 H new ATOM 0 HA THR A 15 0.815 -2.703 -5.633 1.00 30.53 H new ATOM 0 HB THR A 15 3.251 -3.155 -7.393 1.00 51.21 H new ATOM 0 HG1 THR A 15 1.711 -2.596 -9.121 1.00 30.42 H new ATOM 0 HG21 THR A 15 1.882 -4.883 -8.510 1.00 42.13 H new ATOM 0 HG22 THR A 15 2.152 -5.254 -6.791 1.00 42.13 H new ATOM 0 HG23 THR A 15 0.583 -4.608 -7.326 1.00 42.13 H new ATOM 244 N VAL A 16 1.821 -4.222 -3.928 1.00 14.31 N ATOM 245 CA VAL A 16 2.366 -5.164 -2.921 1.00 54.13 C ATOM 246 C VAL A 16 1.586 -6.503 -2.951 1.00 30.42 C ATOM 247 O VAL A 16 0.355 -6.538 -2.883 1.00 64.43 O ATOM 248 CB VAL A 16 2.378 -4.538 -1.466 1.00 21.54 C ATOM 249 CG1 VAL A 16 0.955 -4.284 -0.900 1.00 34.10 C ATOM 250 CG2 VAL A 16 3.235 -5.387 -0.487 1.00 5.22 C ATOM 0 H VAL A 16 0.803 -4.152 -3.918 1.00 14.31 H new ATOM 0 HA VAL A 16 3.404 -5.364 -3.186 1.00 54.13 H new ATOM 0 HB VAL A 16 2.847 -3.559 -1.562 1.00 21.54 H new ATOM 0 HG11 VAL A 16 1.032 -3.855 0.099 1.00 34.10 H new ATOM 0 HG12 VAL A 16 0.422 -3.592 -1.552 1.00 34.10 H new ATOM 0 HG13 VAL A 16 0.410 -5.227 -0.849 1.00 34.10 H new ATOM 0 HG21 VAL A 16 3.220 -4.928 0.501 1.00 5.22 H new ATOM 0 HG22 VAL A 16 2.825 -6.395 -0.425 1.00 5.22 H new ATOM 0 HG23 VAL A 16 4.262 -5.435 -0.850 1.00 5.22 H new ATOM 260 N CYS A 17 2.334 -7.597 -3.098 1.00 31.53 N ATOM 261 CA CYS A 17 1.813 -8.970 -3.100 1.00 42.33 C ATOM 262 C CYS A 17 2.235 -9.655 -1.794 1.00 41.22 C ATOM 263 O CYS A 17 3.418 -9.952 -1.591 1.00 12.03 O ATOM 264 CB CYS A 17 2.321 -9.748 -4.364 1.00 50.42 C ATOM 265 SG CYS A 17 0.976 -10.330 -5.449 1.00 53.33 S ATOM 0 H CYS A 17 3.346 -7.555 -3.222 1.00 31.53 H new ATOM 0 HA CYS A 17 0.724 -8.961 -3.154 1.00 42.33 H new ATOM 0 HB2 CYS A 17 2.985 -9.100 -4.937 1.00 50.42 H new ATOM 0 HB3 CYS A 17 2.912 -10.604 -4.040 1.00 50.42 H new ATOM 270 N ARG A 18 1.260 -9.857 -0.896 1.00 51.33 N ATOM 271 CA ARG A 18 1.457 -10.551 0.393 1.00 51.13 C ATOM 272 C ARG A 18 0.573 -11.807 0.447 1.00 34.41 C ATOM 273 O ARG A 18 -0.539 -11.774 -0.089 1.00 70.05 O ATOM 274 CB ARG A 18 1.122 -9.597 1.572 1.00 41.53 C ATOM 275 CG ARG A 18 2.014 -8.328 1.678 1.00 63.52 C ATOM 276 CD ARG A 18 3.430 -8.620 2.219 1.00 32.24 C ATOM 277 NE ARG A 18 4.248 -9.428 1.299 1.00 25.40 N ATOM 278 CZ ARG A 18 4.992 -10.490 1.640 1.00 72.53 C ATOM 279 NH1 ARG A 18 5.057 -10.926 2.892 1.00 51.13 N ATOM 280 NH2 ARG A 18 5.661 -11.124 0.707 1.00 72.43 N ATOM 0 H ARG A 18 0.301 -9.541 -1.042 1.00 51.33 H new ATOM 0 HA ARG A 18 2.501 -10.852 0.482 1.00 51.13 H new ATOM 0 HB2 ARG A 18 0.082 -9.283 1.479 1.00 41.53 H new ATOM 0 HB3 ARG A 18 1.203 -10.156 2.504 1.00 41.53 H new ATOM 0 HG2 ARG A 18 2.097 -7.867 0.694 1.00 63.52 H new ATOM 0 HG3 ARG A 18 1.526 -7.603 2.329 1.00 63.52 H new ATOM 0 HD2 ARG A 18 3.939 -7.676 2.414 1.00 32.24 H new ATOM 0 HD3 ARG A 18 3.347 -9.140 3.173 1.00 32.24 H new ATOM 0 HE ARG A 18 4.249 -9.156 0.316 1.00 25.40 H new ATOM 0 HH11 ARG A 18 4.532 -10.450 3.626 1.00 51.13 H new ATOM 0 HH12 ARG A 18 5.632 -11.737 3.120 1.00 51.13 H new ATOM 0 HH21 ARG A 18 5.611 -10.807 -0.261 1.00 72.43 H new ATOM 0 HH22 ARG A 18 6.232 -11.934 0.950 1.00 72.43 H new ATOM 294 N PRO A 19 1.052 -12.931 1.107 1.00 24.33 N ATOM 295 CA PRO A 19 0.319 -14.234 1.163 1.00 45.34 C ATOM 296 C PRO A 19 -1.157 -14.121 1.639 1.00 43.41 C ATOM 297 O PRO A 19 -1.988 -14.969 1.306 1.00 33.33 O ATOM 298 CB PRO A 19 1.179 -15.100 2.142 1.00 43.21 C ATOM 299 CG PRO A 19 2.118 -14.140 2.819 1.00 23.10 C ATOM 300 CD PRO A 19 2.353 -13.026 1.831 1.00 50.42 C ATOM 0 HA PRO A 19 0.218 -14.668 0.168 1.00 45.34 H new ATOM 0 HB2 PRO A 19 0.548 -15.610 2.870 1.00 43.21 H new ATOM 0 HB3 PRO A 19 1.729 -15.871 1.602 1.00 43.21 H new ATOM 0 HG2 PRO A 19 1.686 -13.757 3.744 1.00 23.10 H new ATOM 0 HG3 PRO A 19 3.054 -14.631 3.084 1.00 23.10 H new ATOM 0 HD2 PRO A 19 2.604 -12.091 2.331 1.00 50.42 H new ATOM 0 HD3 PRO A 19 3.175 -13.256 1.153 1.00 50.42 H new ATOM 308 N ASN A 20 -1.464 -13.063 2.399 1.00 3.52 N ATOM 309 CA ASN A 20 -2.824 -12.767 2.886 1.00 62.25 C ATOM 310 C ASN A 20 -3.167 -11.275 2.637 1.00 4.13 C ATOM 311 O ASN A 20 -2.245 -10.448 2.498 1.00 43.22 O ATOM 312 CB ASN A 20 -2.946 -13.153 4.405 1.00 4.31 C ATOM 313 CG ASN A 20 -1.926 -12.490 5.334 1.00 10.41 C ATOM 314 OD1 ASN A 20 -1.452 -11.402 5.074 1.00 42.31 O ATOM 315 ND2 ASN A 20 -1.605 -13.142 6.440 1.00 44.33 N ATOM 0 H ASN A 20 -0.770 -12.378 2.699 1.00 3.52 H new ATOM 0 HA ASN A 20 -3.548 -13.366 2.334 1.00 62.25 H new ATOM 0 HB2 ASN A 20 -3.947 -12.894 4.749 1.00 4.31 H new ATOM 0 HB3 ASN A 20 -2.847 -14.235 4.497 1.00 4.31 H new ATOM 0 HD21 ASN A 20 -0.944 -12.732 7.100 1.00 44.33 H new ATOM 0 HD22 ASN A 20 -2.019 -14.054 6.633 1.00 44.33 H new ATOM 322 N PRO A 21 -4.493 -10.901 2.570 1.00 74.23 N ATOM 323 CA PRO A 21 -4.922 -9.481 2.460 1.00 12.40 C ATOM 324 C PRO A 21 -4.529 -8.636 3.699 1.00 41.14 C ATOM 325 O PRO A 21 -4.465 -7.413 3.607 1.00 44.42 O ATOM 326 CB PRO A 21 -6.475 -9.571 2.311 1.00 75.11 C ATOM 327 CG PRO A 21 -6.752 -10.990 1.904 1.00 2.51 C ATOM 328 CD PRO A 21 -5.674 -11.816 2.569 1.00 75.43 C ATOM 0 HA PRO A 21 -4.436 -8.979 1.624 1.00 12.40 H new ATOM 0 HB2 PRO A 21 -6.975 -9.326 3.248 1.00 75.11 H new ATOM 0 HB3 PRO A 21 -6.840 -8.868 1.562 1.00 75.11 H new ATOM 0 HG2 PRO A 21 -7.744 -11.305 2.228 1.00 2.51 H new ATOM 0 HG3 PRO A 21 -6.720 -11.101 0.820 1.00 2.51 H new ATOM 0 HD2 PRO A 21 -5.957 -12.109 3.580 1.00 75.43 H new ATOM 0 HD3 PRO A 21 -5.472 -12.734 2.017 1.00 75.43 H new ATOM 336 N GLU A 22 -4.259 -9.317 4.832 1.00 71.35 N ATOM 337 CA GLU A 22 -3.972 -8.677 6.133 1.00 43.23 C ATOM 338 C GLU A 22 -2.684 -7.840 6.082 1.00 73.41 C ATOM 339 O GLU A 22 -2.703 -6.643 6.389 1.00 5.11 O ATOM 340 CB GLU A 22 -3.849 -9.774 7.219 1.00 32.03 C ATOM 341 CG GLU A 22 -3.615 -9.249 8.651 1.00 14.23 C ATOM 342 CD GLU A 22 -3.515 -10.382 9.683 1.00 63.34 C ATOM 343 OE1 GLU A 22 -4.561 -10.936 10.072 1.00 15.54 O ATOM 344 OE2 GLU A 22 -2.396 -10.752 10.086 1.00 30.31 O ATOM 0 H GLU A 22 -4.234 -10.336 4.870 1.00 71.35 H new ATOM 0 HA GLU A 22 -4.792 -8.000 6.373 1.00 43.23 H new ATOM 0 HB2 GLU A 22 -4.759 -10.375 7.212 1.00 32.03 H new ATOM 0 HB3 GLU A 22 -3.027 -10.438 6.952 1.00 32.03 H new ATOM 0 HG2 GLU A 22 -2.698 -8.659 8.673 1.00 14.23 H new ATOM 0 HG3 GLU A 22 -4.431 -8.581 8.927 1.00 14.23 H new ATOM 351 N GLU A 23 -1.579 -8.488 5.662 1.00 4.54 N ATOM 352 CA GLU A 23 -0.266 -7.836 5.504 1.00 70.23 C ATOM 353 C GLU A 23 -0.334 -6.741 4.436 1.00 33.21 C ATOM 354 O GLU A 23 0.326 -5.715 4.574 1.00 45.23 O ATOM 355 CB GLU A 23 0.803 -8.861 5.092 1.00 12.34 C ATOM 356 CG GLU A 23 1.151 -9.919 6.139 1.00 63.14 C ATOM 357 CD GLU A 23 2.067 -11.002 5.562 1.00 42.14 C ATOM 358 OE1 GLU A 23 3.196 -10.665 5.129 1.00 62.54 O ATOM 359 OE2 GLU A 23 1.674 -12.181 5.520 1.00 65.14 O ATOM 0 H GLU A 23 -1.573 -9.480 5.423 1.00 4.54 H new ATOM 0 HA GLU A 23 0.002 -7.395 6.464 1.00 70.23 H new ATOM 0 HB2 GLU A 23 0.463 -9.369 4.189 1.00 12.34 H new ATOM 0 HB3 GLU A 23 1.714 -8.322 4.831 1.00 12.34 H new ATOM 0 HG2 GLU A 23 1.640 -9.443 6.989 1.00 63.14 H new ATOM 0 HG3 GLU A 23 0.235 -10.377 6.513 1.00 63.14 H new ATOM 366 N VAL A 24 -1.129 -6.994 3.367 1.00 72.14 N ATOM 367 CA VAL A 24 -1.349 -6.016 2.287 1.00 15.12 C ATOM 368 C VAL A 24 -1.907 -4.704 2.856 1.00 75.43 C ATOM 369 O VAL A 24 -1.391 -3.648 2.544 1.00 54.45 O ATOM 370 CB VAL A 24 -2.321 -6.538 1.163 1.00 62.15 C ATOM 371 CG1 VAL A 24 -2.638 -5.427 0.138 1.00 15.42 C ATOM 372 CG2 VAL A 24 -1.764 -7.784 0.443 1.00 13.30 C ATOM 0 H VAL A 24 -1.628 -7.874 3.235 1.00 72.14 H new ATOM 0 HA VAL A 24 -0.374 -5.851 1.829 1.00 15.12 H new ATOM 0 HB VAL A 24 -3.246 -6.829 1.661 1.00 62.15 H new ATOM 0 HG11 VAL A 24 -3.311 -5.817 -0.625 1.00 15.42 H new ATOM 0 HG12 VAL A 24 -3.113 -4.588 0.646 1.00 15.42 H new ATOM 0 HG13 VAL A 24 -1.714 -5.090 -0.331 1.00 15.42 H new ATOM 0 HG21 VAL A 24 -2.469 -8.107 -0.323 1.00 13.30 H new ATOM 0 HG22 VAL A 24 -0.809 -7.539 -0.022 1.00 13.30 H new ATOM 0 HG23 VAL A 24 -1.620 -8.587 1.165 1.00 13.30 H new ATOM 382 N GLU A 25 -2.966 -4.804 3.694 1.00 32.22 N ATOM 383 CA GLU A 25 -3.613 -3.638 4.339 1.00 15.30 C ATOM 384 C GLU A 25 -2.601 -2.846 5.181 1.00 35.13 C ATOM 385 O GLU A 25 -2.557 -1.608 5.119 1.00 64.31 O ATOM 386 CB GLU A 25 -4.808 -4.094 5.228 1.00 2.42 C ATOM 387 CG GLU A 25 -5.991 -4.703 4.451 1.00 3.11 C ATOM 388 CD GLU A 25 -6.627 -3.714 3.457 1.00 61.03 C ATOM 389 OE1 GLU A 25 -7.362 -2.808 3.896 1.00 52.25 O ATOM 390 OE2 GLU A 25 -6.385 -3.827 2.235 1.00 40.41 O ATOM 0 H GLU A 25 -3.395 -5.696 3.941 1.00 32.22 H new ATOM 0 HA GLU A 25 -3.992 -2.987 3.551 1.00 15.30 H new ATOM 0 HB2 GLU A 25 -4.448 -4.828 5.949 1.00 2.42 H new ATOM 0 HB3 GLU A 25 -5.167 -3.237 5.798 1.00 2.42 H new ATOM 0 HG2 GLU A 25 -5.648 -5.585 3.910 1.00 3.11 H new ATOM 0 HG3 GLU A 25 -6.750 -5.038 5.158 1.00 3.11 H new ATOM 397 N LYS A 26 -1.779 -3.590 5.937 1.00 30.00 N ATOM 398 CA LYS A 26 -0.773 -3.024 6.850 1.00 71.25 C ATOM 399 C LYS A 26 0.351 -2.321 6.075 1.00 64.04 C ATOM 400 O LYS A 26 0.809 -1.276 6.492 1.00 31.03 O ATOM 401 CB LYS A 26 -0.199 -4.134 7.761 1.00 2.54 C ATOM 402 CG LYS A 26 -1.253 -4.783 8.686 1.00 21.21 C ATOM 403 CD LYS A 26 -0.668 -5.902 9.571 1.00 42.15 C ATOM 404 CE LYS A 26 0.434 -5.401 10.519 1.00 44.12 C ATOM 405 NZ LYS A 26 0.934 -6.478 11.405 1.00 1.12 N ATOM 0 H LYS A 26 -1.794 -4.610 5.932 1.00 30.00 H new ATOM 0 HA LYS A 26 -1.261 -2.275 7.473 1.00 71.25 H new ATOM 0 HB2 LYS A 26 0.251 -4.907 7.138 1.00 2.54 H new ATOM 0 HB3 LYS A 26 0.599 -3.714 8.373 1.00 2.54 H new ATOM 0 HG2 LYS A 26 -1.692 -4.015 9.323 1.00 21.21 H new ATOM 0 HG3 LYS A 26 -2.060 -5.192 8.078 1.00 21.21 H new ATOM 0 HD2 LYS A 26 -1.469 -6.350 10.158 1.00 42.15 H new ATOM 0 HD3 LYS A 26 -0.262 -6.688 8.934 1.00 42.15 H new ATOM 0 HE2 LYS A 26 1.261 -4.999 9.934 1.00 44.12 H new ATOM 0 HE3 LYS A 26 0.046 -4.583 11.126 1.00 44.12 H new ATOM 0 HZ1 LYS A 26 1.675 -6.099 12.028 1.00 1.12 H new ATOM 0 HZ2 LYS A 26 0.150 -6.844 11.982 1.00 1.12 H new ATOM 0 HZ3 LYS A 26 1.328 -7.248 10.827 1.00 1.12 H new ATOM 419 N GLU A 27 0.755 -2.883 4.930 1.00 30.33 N ATOM 420 CA GLU A 27 1.820 -2.314 4.088 1.00 74.15 C ATOM 421 C GLU A 27 1.283 -1.129 3.283 1.00 53.02 C ATOM 422 O GLU A 27 1.975 -0.133 3.124 1.00 22.33 O ATOM 423 CB GLU A 27 2.421 -3.384 3.131 1.00 42.31 C ATOM 424 CG GLU A 27 3.213 -4.506 3.838 1.00 1.33 C ATOM 425 CD GLU A 27 4.366 -3.991 4.726 1.00 24.34 C ATOM 426 OE1 GLU A 27 5.168 -3.148 4.262 1.00 74.34 O ATOM 427 OE2 GLU A 27 4.478 -4.417 5.899 1.00 44.11 O ATOM 0 H GLU A 27 0.355 -3.745 4.559 1.00 30.33 H new ATOM 0 HA GLU A 27 2.616 -1.967 4.747 1.00 74.15 H new ATOM 0 HB2 GLU A 27 1.611 -3.835 2.557 1.00 42.31 H new ATOM 0 HB3 GLU A 27 3.079 -2.887 2.418 1.00 42.31 H new ATOM 0 HG2 GLU A 27 2.528 -5.090 4.452 1.00 1.33 H new ATOM 0 HG3 GLU A 27 3.620 -5.180 3.085 1.00 1.33 H new ATOM 434 N ALA A 28 0.034 -1.258 2.810 1.00 12.14 N ATOM 435 CA ALA A 28 -0.595 -0.310 1.877 1.00 63.42 C ATOM 436 C ALA A 28 -0.892 1.025 2.559 1.00 74.32 C ATOM 437 O ALA A 28 -0.705 2.086 1.950 1.00 41.52 O ATOM 438 CB ALA A 28 -1.869 -0.906 1.251 1.00 64.23 C ATOM 0 H ALA A 28 -0.576 -2.034 3.068 1.00 12.14 H new ATOM 0 HA ALA A 28 0.115 -0.121 1.072 1.00 63.42 H new ATOM 0 HB1 ALA A 28 -2.311 -0.182 0.566 1.00 64.23 H new ATOM 0 HB2 ALA A 28 -1.615 -1.814 0.704 1.00 64.23 H new ATOM 0 HB3 ALA A 28 -2.584 -1.144 2.038 1.00 64.23 H new ATOM 444 N ARG A 29 -1.329 0.965 3.833 1.00 15.53 N ATOM 445 CA ARG A 29 -1.574 2.175 4.625 1.00 4.51 C ATOM 446 C ARG A 29 -0.243 2.916 4.880 1.00 33.01 C ATOM 447 O ARG A 29 -0.155 4.120 4.644 1.00 61.01 O ATOM 448 CB ARG A 29 -2.306 1.867 5.967 1.00 4.13 C ATOM 449 CG ARG A 29 -1.562 0.920 6.950 1.00 25.32 C ATOM 450 CD ARG A 29 -2.063 1.033 8.394 1.00 61.15 C ATOM 451 NE ARG A 29 -1.911 2.415 8.879 1.00 10.10 N ATOM 452 CZ ARG A 29 -2.255 2.877 10.089 1.00 32.30 C ATOM 453 NH1 ARG A 29 -2.780 2.074 11.002 1.00 23.01 N ATOM 454 NH2 ARG A 29 -2.073 4.160 10.364 1.00 61.44 N ATOM 0 H ARG A 29 -1.517 0.094 4.329 1.00 15.53 H new ATOM 0 HA ARG A 29 -2.238 2.819 4.048 1.00 4.51 H new ATOM 0 HB2 ARG A 29 -2.497 2.811 6.478 1.00 4.13 H new ATOM 0 HB3 ARG A 29 -3.276 1.428 5.736 1.00 4.13 H new ATOM 0 HG2 ARG A 29 -1.679 -0.109 6.611 1.00 25.32 H new ATOM 0 HG3 ARG A 29 -0.496 1.145 6.924 1.00 25.32 H new ATOM 0 HD2 ARG A 29 -3.110 0.734 8.448 1.00 61.15 H new ATOM 0 HD3 ARG A 29 -1.504 0.351 9.035 1.00 61.15 H new ATOM 0 HE ARG A 29 -1.503 3.088 8.229 1.00 10.10 H new ATOM 0 HH11 ARG A 29 -2.928 1.088 10.789 1.00 23.01 H new ATOM 0 HH12 ARG A 29 -3.036 2.442 11.918 1.00 23.01 H new ATOM 0 HH21 ARG A 29 -1.676 4.781 9.659 1.00 61.44 H new ATOM 0 HH22 ARG A 29 -2.330 4.527 11.281 1.00 61.44 H new ATOM 468 N ARG A 30 0.806 2.161 5.284 1.00 43.51 N ATOM 469 CA ARG A 30 2.096 2.735 5.702 1.00 53.44 C ATOM 470 C ARG A 30 2.843 3.349 4.515 1.00 14.04 C ATOM 471 O ARG A 30 3.419 4.429 4.649 1.00 72.12 O ATOM 472 CB ARG A 30 2.991 1.666 6.388 1.00 74.21 C ATOM 473 CG ARG A 30 2.382 1.008 7.642 1.00 71.44 C ATOM 474 CD ARG A 30 1.945 1.998 8.730 1.00 33.10 C ATOM 475 NE ARG A 30 1.347 1.292 9.879 1.00 73.31 N ATOM 476 CZ ARG A 30 1.022 1.854 11.051 1.00 54.33 C ATOM 477 NH1 ARG A 30 1.231 3.143 11.276 1.00 45.44 N ATOM 478 NH2 ARG A 30 0.466 1.116 11.997 1.00 70.04 N ATOM 0 H ARG A 30 0.777 1.142 5.327 1.00 43.51 H new ATOM 0 HA ARG A 30 1.877 3.524 6.422 1.00 53.44 H new ATOM 0 HB2 ARG A 30 3.219 0.886 5.662 1.00 74.21 H new ATOM 0 HB3 ARG A 30 3.938 2.131 6.664 1.00 74.21 H new ATOM 0 HG2 ARG A 30 1.520 0.413 7.342 1.00 71.44 H new ATOM 0 HG3 ARG A 30 3.112 0.319 8.067 1.00 71.44 H new ATOM 0 HD2 ARG A 30 2.804 2.580 9.063 1.00 33.10 H new ATOM 0 HD3 ARG A 30 1.224 2.703 8.317 1.00 33.10 H new ATOM 0 HE ARG A 30 1.166 0.294 9.772 1.00 73.31 H new ATOM 0 HH11 ARG A 30 1.646 3.727 10.550 1.00 45.44 H new ATOM 0 HH12 ARG A 30 0.976 3.552 12.175 1.00 45.44 H new ATOM 0 HH21 ARG A 30 0.287 0.125 11.832 1.00 70.04 H new ATOM 0 HH22 ARG A 30 0.216 1.537 12.892 1.00 70.04 H new ATOM 492 N THR A 31 2.822 2.648 3.363 1.00 4.12 N ATOM 493 CA THR A 31 3.479 3.114 2.123 1.00 71.11 C ATOM 494 C THR A 31 2.925 4.492 1.703 1.00 74.32 C ATOM 495 O THR A 31 3.690 5.425 1.446 1.00 22.24 O ATOM 496 CB THR A 31 3.293 2.091 0.952 1.00 11.11 C ATOM 497 OG1 THR A 31 3.857 0.820 1.318 1.00 31.13 O ATOM 498 CG2 THR A 31 3.943 2.554 -0.365 1.00 23.50 C ATOM 0 H THR A 31 2.352 1.748 3.265 1.00 4.12 H new ATOM 0 HA THR A 31 4.545 3.201 2.333 1.00 71.11 H new ATOM 0 HB THR A 31 2.219 2.010 0.783 1.00 11.11 H new ATOM 0 HG1 THR A 31 3.272 0.377 1.967 1.00 31.13 H new ATOM 0 HG21 THR A 31 3.779 1.801 -1.136 1.00 23.50 H new ATOM 0 HG22 THR A 31 3.497 3.498 -0.678 1.00 23.50 H new ATOM 0 HG23 THR A 31 5.014 2.691 -0.214 1.00 23.50 H new ATOM 506 N LYS A 32 1.585 4.610 1.725 1.00 72.13 N ATOM 507 CA LYS A 32 0.884 5.822 1.287 1.00 2.33 C ATOM 508 C LYS A 32 1.048 6.988 2.293 1.00 53.21 C ATOM 509 O LYS A 32 1.214 8.142 1.884 1.00 24.53 O ATOM 510 CB LYS A 32 -0.608 5.512 1.025 1.00 21.01 C ATOM 511 CG LYS A 32 -0.850 4.493 -0.121 1.00 11.12 C ATOM 512 CD LYS A 32 -2.302 4.458 -0.658 1.00 73.22 C ATOM 513 CE LYS A 32 -3.359 4.001 0.367 1.00 54.42 C ATOM 514 NZ LYS A 32 -3.719 5.063 1.344 1.00 13.12 N ATOM 0 H LYS A 32 0.963 3.868 2.046 1.00 72.13 H new ATOM 0 HA LYS A 32 1.341 6.150 0.353 1.00 2.33 H new ATOM 0 HB2 LYS A 32 -1.054 5.125 1.941 1.00 21.01 H new ATOM 0 HB3 LYS A 32 -1.125 6.441 0.786 1.00 21.01 H new ATOM 0 HG2 LYS A 32 -0.177 4.728 -0.946 1.00 11.12 H new ATOM 0 HG3 LYS A 32 -0.584 3.497 0.234 1.00 11.12 H new ATOM 0 HD2 LYS A 32 -2.567 5.454 -1.013 1.00 73.22 H new ATOM 0 HD3 LYS A 32 -2.340 3.792 -1.520 1.00 73.22 H new ATOM 0 HE2 LYS A 32 -4.257 3.683 -0.163 1.00 54.42 H new ATOM 0 HE3 LYS A 32 -2.982 3.132 0.906 1.00 54.42 H new ATOM 0 HZ1 LYS A 32 -3.378 4.795 2.289 1.00 13.12 H new ATOM 0 HZ2 LYS A 32 -3.279 5.961 1.058 1.00 13.12 H new ATOM 0 HZ3 LYS A 32 -4.753 5.176 1.369 1.00 13.12 H new ATOM 528 N GLU A 33 1.007 6.673 3.607 1.00 44.42 N ATOM 529 CA GLU A 33 1.195 7.682 4.683 1.00 25.54 C ATOM 530 C GLU A 33 2.643 8.208 4.711 1.00 14.23 C ATOM 531 O GLU A 33 2.875 9.373 5.063 1.00 12.03 O ATOM 532 CB GLU A 33 0.799 7.088 6.066 1.00 64.25 C ATOM 533 CG GLU A 33 -0.720 6.919 6.251 1.00 74.05 C ATOM 534 CD GLU A 33 -1.093 6.115 7.505 1.00 31.44 C ATOM 535 OE1 GLU A 33 -1.109 4.880 7.443 1.00 61.25 O ATOM 536 OE2 GLU A 33 -1.343 6.702 8.567 1.00 33.20 O ATOM 0 H GLU A 33 0.845 5.727 3.952 1.00 44.42 H new ATOM 0 HA GLU A 33 0.539 8.526 4.468 1.00 25.54 H new ATOM 0 HB2 GLU A 33 1.282 6.118 6.187 1.00 64.25 H new ATOM 0 HB3 GLU A 33 1.183 7.736 6.854 1.00 64.25 H new ATOM 0 HG2 GLU A 33 -1.184 7.904 6.308 1.00 74.05 H new ATOM 0 HG3 GLU A 33 -1.133 6.422 5.373 1.00 74.05 H new ATOM 543 N GLU A 34 3.596 7.350 4.291 1.00 42.35 N ATOM 544 CA GLU A 34 5.038 7.672 4.281 1.00 34.32 C ATOM 545 C GLU A 34 5.351 8.731 3.214 1.00 62.24 C ATOM 546 O GLU A 34 6.226 9.585 3.399 1.00 71.53 O ATOM 547 CB GLU A 34 5.892 6.389 4.044 1.00 65.32 C ATOM 548 CG GLU A 34 7.382 6.528 4.435 1.00 14.02 C ATOM 549 CD GLU A 34 7.588 6.596 5.965 1.00 22.34 C ATOM 550 OE1 GLU A 34 7.363 7.670 6.571 1.00 53.25 O ATOM 551 OE2 GLU A 34 7.938 5.564 6.574 1.00 2.30 O ATOM 0 H GLU A 34 3.386 6.412 3.949 1.00 42.35 H new ATOM 0 HA GLU A 34 5.299 8.080 5.257 1.00 34.32 H new ATOM 0 HB2 GLU A 34 5.456 5.568 4.612 1.00 65.32 H new ATOM 0 HB3 GLU A 34 5.830 6.116 2.991 1.00 65.32 H new ATOM 0 HG2 GLU A 34 7.940 5.682 4.034 1.00 14.02 H new ATOM 0 HG3 GLU A 34 7.792 7.427 3.976 1.00 14.02 H new ATOM 558 N GLU A 35 4.587 8.663 2.107 1.00 14.00 N ATOM 559 CA GLU A 35 4.641 9.642 1.016 1.00 14.22 C ATOM 560 C GLU A 35 4.193 11.028 1.518 1.00 11.34 C ATOM 561 O GLU A 35 4.759 12.056 1.135 1.00 41.02 O ATOM 562 CB GLU A 35 3.729 9.182 -0.158 1.00 31.54 C ATOM 563 CG GLU A 35 4.062 7.790 -0.740 1.00 51.12 C ATOM 564 CD GLU A 35 5.431 7.725 -1.435 1.00 52.44 C ATOM 565 OE1 GLU A 35 5.514 8.046 -2.643 1.00 14.45 O ATOM 566 OE2 GLU A 35 6.443 7.391 -0.775 1.00 41.23 O ATOM 0 H GLU A 35 3.910 7.917 1.948 1.00 14.00 H new ATOM 0 HA GLU A 35 5.669 9.713 0.661 1.00 14.22 H new ATOM 0 HB2 GLU A 35 2.695 9.177 0.186 1.00 31.54 H new ATOM 0 HB3 GLU A 35 3.795 9.919 -0.959 1.00 31.54 H new ATOM 0 HG2 GLU A 35 4.037 7.054 0.064 1.00 51.12 H new ATOM 0 HG3 GLU A 35 3.288 7.509 -1.454 1.00 51.12 H new ATOM 573 N CYS A 36 3.211 11.026 2.432 1.00 65.24 N ATOM 574 CA CYS A 36 2.606 12.258 2.982 1.00 33.43 C ATOM 575 C CYS A 36 3.465 12.880 4.117 1.00 50.12 C ATOM 576 O CYS A 36 3.029 13.840 4.770 1.00 54.03 O ATOM 577 CB CYS A 36 1.170 11.937 3.470 1.00 32.42 C ATOM 578 SG CYS A 36 0.072 11.241 2.183 1.00 64.54 S ATOM 0 H CYS A 36 2.810 10.170 2.814 1.00 65.24 H new ATOM 0 HA CYS A 36 2.564 13.008 2.192 1.00 33.43 H new ATOM 0 HB2 CYS A 36 1.230 11.232 4.299 1.00 32.42 H new ATOM 0 HB3 CYS A 36 0.719 12.850 3.860 1.00 32.42 H new ATOM 583 N ARG A 37 4.693 12.345 4.328 1.00 61.43 N ATOM 584 CA ARG A 37 5.644 12.851 5.346 1.00 52.12 C ATOM 585 C ARG A 37 7.116 12.584 4.942 1.00 2.42 C ATOM 586 O ARG A 37 8.005 12.586 5.809 1.00 51.43 O ATOM 587 CB ARG A 37 5.331 12.193 6.718 1.00 61.44 C ATOM 588 CG ARG A 37 5.426 10.651 6.723 1.00 70.23 C ATOM 589 CD ARG A 37 5.283 10.046 8.124 1.00 53.45 C ATOM 590 NE ARG A 37 6.416 10.404 8.996 1.00 74.33 N ATOM 591 CZ ARG A 37 6.566 10.008 10.268 1.00 32.32 C ATOM 592 NH1 ARG A 37 5.657 9.238 10.855 1.00 31.52 N ATOM 593 NH2 ARG A 37 7.630 10.389 10.952 1.00 30.10 N ATOM 0 H ARG A 37 5.051 11.551 3.797 1.00 61.43 H new ATOM 0 HA ARG A 37 5.521 13.931 5.420 1.00 52.12 H new ATOM 0 HB2 ARG A 37 6.021 12.590 7.463 1.00 61.44 H new ATOM 0 HB3 ARG A 37 4.327 12.484 7.026 1.00 61.44 H new ATOM 0 HG2 ARG A 37 4.650 10.243 6.076 1.00 70.23 H new ATOM 0 HG3 ARG A 37 6.384 10.350 6.300 1.00 70.23 H new ATOM 0 HD2 ARG A 37 4.354 10.393 8.576 1.00 53.45 H new ATOM 0 HD3 ARG A 37 5.214 8.961 8.046 1.00 53.45 H new ATOM 0 HE ARG A 37 7.143 11.000 8.601 1.00 74.33 H new ATOM 0 HH11 ARG A 37 4.830 8.940 10.337 1.00 31.52 H new ATOM 0 HH12 ARG A 37 5.786 8.945 11.824 1.00 31.52 H new ATOM 0 HH21 ARG A 37 8.334 10.982 10.512 1.00 30.10 H new ATOM 0 HH22 ARG A 37 7.748 10.090 11.920 1.00 30.10 H new ATOM 607 N LYS A 38 7.376 12.377 3.633 1.00 65.45 N ATOM 608 CA LYS A 38 8.737 12.073 3.127 1.00 22.53 C ATOM 609 C LYS A 38 9.660 13.330 3.193 1.00 30.34 C ATOM 610 O LYS A 38 10.782 13.234 3.734 1.00 21.43 O ATOM 611 CB LYS A 38 8.712 11.452 1.696 1.00 25.20 C ATOM 612 CG LYS A 38 8.148 12.357 0.570 1.00 25.21 C ATOM 613 CD LYS A 38 8.366 11.772 -0.846 1.00 51.04 C ATOM 614 CE LYS A 38 7.671 10.423 -1.044 1.00 22.15 C ATOM 615 NZ LYS A 38 7.798 9.916 -2.433 1.00 64.23 N ATOM 616 OXT LYS A 38 9.238 14.423 2.751 1.00 38.42 O ATOM 0 H LYS A 38 6.662 12.414 2.905 1.00 65.45 H new ATOM 0 HA LYS A 38 9.160 11.316 3.787 1.00 22.53 H new ATOM 0 HB2 LYS A 38 9.729 11.165 1.429 1.00 25.20 H new ATOM 0 HB3 LYS A 38 8.121 10.537 1.729 1.00 25.20 H new ATOM 0 HG2 LYS A 38 7.081 12.508 0.734 1.00 25.21 H new ATOM 0 HG3 LYS A 38 8.621 13.337 0.628 1.00 25.21 H new ATOM 0 HD2 LYS A 38 7.994 12.479 -1.587 1.00 51.04 H new ATOM 0 HD3 LYS A 38 9.435 11.655 -1.025 1.00 51.04 H new ATOM 0 HE2 LYS A 38 8.097 9.694 -0.354 1.00 22.15 H new ATOM 0 HE3 LYS A 38 6.615 10.522 -0.792 1.00 22.15 H new ATOM 0 HZ1 LYS A 38 7.018 9.258 -2.635 1.00 64.23 H new ATOM 0 HZ2 LYS A 38 7.759 10.714 -3.099 1.00 64.23 H new ATOM 0 HZ3 LYS A 38 8.706 9.420 -2.540 1.00 64.23 H new TER 630 LYS A 38