USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 25 LYS NZ :NH3+ -156:sc= 1.27 (180deg=0.953) USER MOD Set 1.2: A 32 SER OG : rot 180:sc= -0.397 USER MOD Set 2.1: A 9 THR OG1 : rot -26:sc= 0.345 USER MOD Set 2.2: A 23 HIS : no HD1:sc= -0.342 K(o=0.0025,f=-5.5!) USER MOD Single : A 1 LYS N :NH3+ -150:sc= 1.14 (180deg=0.414) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= 1.22 K(o=1.2,f=-0.064) USER MOD Single : A 10 TYR OH : rot -84:sc= 0.103 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.365 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0029 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.157) USER MOD Single : A 29 HIS : no HD1:sc= -0.0717 X(o=-0.072,f=-0.078) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.098 X(o=-0.098,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.073 8.817 13.533 1.00 0.00 N ATOM 2 CA LYS A 1 2.355 9.442 12.249 1.00 0.00 C ATOM 3 C LYS A 1 2.147 8.394 11.192 1.00 0.00 C ATOM 4 O LYS A 1 1.770 7.264 11.511 1.00 0.00 O ATOM 5 CB LYS A 1 3.810 9.901 12.214 1.00 0.00 C ATOM 6 CG LYS A 1 4.206 10.793 13.382 1.00 0.00 C ATOM 7 CD LYS A 1 5.708 11.020 13.443 1.00 0.00 C ATOM 8 CE LYS A 1 6.468 9.715 13.713 1.00 0.00 C ATOM 9 NZ LYS A 1 7.913 9.935 13.901 1.00 0.00 N ATOM 0 H1 LYS A 1 1.709 9.532 14.195 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.362 8.069 13.406 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.946 8.403 13.917 1.00 0.00 H new ATOM 0 HA LYS A 1 1.707 10.303 12.086 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.457 9.024 12.205 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.988 10.439 11.283 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.698 11.753 13.293 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.870 10.339 14.314 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.049 11.452 12.502 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.935 11.743 14.227 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.058 9.236 14.602 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.313 9.029 12.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.382 9.024 14.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.313 10.368 13.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.065 10.568 14.712 1.00 0.00 H new ATOM 25 N THR A 2 2.397 8.730 9.965 1.00 0.00 N ATOM 26 CA THR A 2 2.235 7.794 8.897 1.00 0.00 C ATOM 27 C THR A 2 3.523 7.601 8.130 1.00 0.00 C ATOM 28 O THR A 2 4.202 8.566 7.755 1.00 0.00 O ATOM 29 CB THR A 2 1.099 8.192 7.943 1.00 0.00 C ATOM 30 OG1 THR A 2 1.216 9.586 7.598 1.00 0.00 O ATOM 31 CG2 THR A 2 -0.269 7.921 8.560 1.00 0.00 C ATOM 0 H THR A 2 2.717 9.655 9.677 1.00 0.00 H new ATOM 0 HA THR A 2 1.962 6.844 9.358 1.00 0.00 H new ATOM 0 HB THR A 2 1.186 7.584 7.042 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.490 9.834 6.988 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.049 8.214 7.858 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.363 6.858 8.784 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.374 8.496 9.480 1.00 0.00 H new ATOM 39 N CYS A 3 3.859 6.378 7.939 1.00 0.00 N ATOM 40 CA CYS A 3 5.027 5.985 7.204 1.00 0.00 C ATOM 41 C CYS A 3 4.551 5.069 6.105 1.00 0.00 C ATOM 42 O CYS A 3 3.714 4.211 6.349 1.00 0.00 O ATOM 43 CB CYS A 3 6.040 5.294 8.138 1.00 0.00 C ATOM 44 SG CYS A 3 6.739 6.384 9.456 1.00 0.00 S ATOM 0 H CYS A 3 3.318 5.591 8.297 1.00 0.00 H new ATOM 0 HA CYS A 3 5.546 6.843 6.777 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.555 4.440 8.611 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.860 4.902 7.536 1.00 0.00 H new ATOM 49 N GLU A 4 5.021 5.256 4.911 1.00 0.00 N ATOM 50 CA GLU A 4 4.474 4.541 3.796 1.00 0.00 C ATOM 51 C GLU A 4 5.579 3.841 3.020 1.00 0.00 C ATOM 52 O GLU A 4 6.694 4.374 2.875 1.00 0.00 O ATOM 53 CB GLU A 4 3.751 5.560 2.942 1.00 0.00 C ATOM 54 CG GLU A 4 2.792 5.040 1.913 1.00 0.00 C ATOM 55 CD GLU A 4 2.046 6.180 1.258 1.00 0.00 C ATOM 56 OE1 GLU A 4 2.588 6.808 0.319 1.00 0.00 O ATOM 57 OE2 GLU A 4 0.926 6.506 1.705 1.00 0.00 O ATOM 0 H GLU A 4 5.781 5.896 4.682 1.00 0.00 H new ATOM 0 HA GLU A 4 3.784 3.762 4.120 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.203 6.228 3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.501 6.163 2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.334 4.471 1.158 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.084 4.356 2.381 1.00 0.00 H new ATOM 64 N ASN A 5 5.291 2.654 2.569 1.00 0.00 N ATOM 65 CA ASN A 5 6.222 1.849 1.797 1.00 0.00 C ATOM 66 C ASN A 5 5.447 1.077 0.799 1.00 0.00 C ATOM 67 O ASN A 5 4.253 0.886 0.959 1.00 0.00 O ATOM 68 CB ASN A 5 7.038 0.856 2.668 1.00 0.00 C ATOM 69 CG ASN A 5 8.077 1.494 3.569 1.00 0.00 C ATOM 70 OD1 ASN A 5 7.795 1.873 4.713 1.00 0.00 O ATOM 71 ND2 ASN A 5 9.283 1.582 3.081 1.00 0.00 N ATOM 0 H ASN A 5 4.390 2.202 2.725 1.00 0.00 H new ATOM 0 HA ASN A 5 6.936 2.527 1.329 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.345 0.285 3.286 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.538 0.145 2.010 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.035 1.975 3.647 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.474 1.258 2.133 1.00 0.00 H new ATOM 78 N LEU A 6 6.113 0.642 -0.214 1.00 0.00 N ATOM 79 CA LEU A 6 5.540 -0.121 -1.257 1.00 0.00 C ATOM 80 C LEU A 6 5.030 -1.448 -0.716 1.00 0.00 C ATOM 81 O LEU A 6 5.670 -2.050 0.174 1.00 0.00 O ATOM 82 CB LEU A 6 6.629 -0.354 -2.252 1.00 0.00 C ATOM 83 CG LEU A 6 7.112 0.865 -3.032 1.00 0.00 C ATOM 84 CD1 LEU A 6 8.415 0.554 -3.739 1.00 0.00 C ATOM 85 CD2 LEU A 6 6.064 1.274 -4.047 1.00 0.00 C ATOM 0 H LEU A 6 7.110 0.817 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 6 4.694 0.396 -1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.483 -0.784 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.284 -1.101 -2.967 1.00 0.00 H new ATOM 0 HG LEU A 6 7.277 1.685 -2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.748 1.433 -4.292 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.171 0.280 -3.004 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.265 -0.274 -4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.414 2.145 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.887 0.451 -4.739 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.136 1.521 -3.532 1.00 0.00 H new ATOM 97 N ALA A 7 3.883 -1.879 -1.204 1.00 0.00 N ATOM 98 CA ALA A 7 3.300 -3.133 -0.798 1.00 0.00 C ATOM 99 C ALA A 7 4.233 -4.264 -1.149 1.00 0.00 C ATOM 100 O ALA A 7 4.794 -4.311 -2.257 1.00 0.00 O ATOM 101 CB ALA A 7 1.971 -3.326 -1.459 1.00 0.00 C ATOM 0 H ALA A 7 3.333 -1.366 -1.893 1.00 0.00 H new ATOM 0 HA ALA A 7 3.147 -3.123 0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.542 -4.277 -1.143 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.302 -2.514 -1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.100 -3.328 -2.541 1.00 0.00 H new ATOM 107 N ASN A 8 4.381 -5.165 -0.234 1.00 0.00 N ATOM 108 CA ASN A 8 5.333 -6.242 -0.348 1.00 0.00 C ATOM 109 C ASN A 8 4.776 -7.359 -1.178 1.00 0.00 C ATOM 110 O ASN A 8 5.476 -7.949 -1.993 1.00 0.00 O ATOM 111 CB ASN A 8 5.708 -6.773 1.043 1.00 0.00 C ATOM 112 CG ASN A 8 6.345 -5.721 1.927 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.566 -5.565 1.948 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.538 -4.990 2.661 1.00 0.00 N ATOM 0 H ASN A 8 3.840 -5.182 0.630 1.00 0.00 H new ATOM 0 HA ASN A 8 6.226 -5.852 -0.837 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.813 -7.157 1.532 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.396 -7.611 0.932 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.919 -4.267 3.272 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.531 -5.145 2.620 1.00 0.00 H new ATOM 121 N THR A 9 3.508 -7.623 -1.016 1.00 0.00 N ATOM 122 CA THR A 9 2.897 -8.745 -1.685 1.00 0.00 C ATOM 123 C THR A 9 1.969 -8.328 -2.826 1.00 0.00 C ATOM 124 O THR A 9 1.266 -9.143 -3.405 1.00 0.00 O ATOM 125 CB THR A 9 2.204 -9.691 -0.675 1.00 0.00 C ATOM 126 OG1 THR A 9 1.377 -8.939 0.230 1.00 0.00 O ATOM 127 CG2 THR A 9 3.234 -10.468 0.123 1.00 0.00 C ATOM 0 H THR A 9 2.876 -7.079 -0.428 1.00 0.00 H new ATOM 0 HA THR A 9 3.703 -9.306 -2.158 1.00 0.00 H new ATOM 0 HB THR A 9 1.585 -10.389 -1.239 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.719 -8.023 0.301 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.727 -11.127 0.827 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.846 -11.063 -0.555 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.870 -9.773 0.671 1.00 0.00 H new ATOM 135 N TYR A 10 1.988 -7.067 -3.146 1.00 0.00 N ATOM 136 CA TYR A 10 1.204 -6.559 -4.258 1.00 0.00 C ATOM 137 C TYR A 10 2.198 -6.285 -5.353 1.00 0.00 C ATOM 138 O TYR A 10 3.194 -5.577 -5.120 1.00 0.00 O ATOM 139 CB TYR A 10 0.483 -5.254 -3.867 1.00 0.00 C ATOM 140 CG TYR A 10 -0.600 -4.747 -4.829 1.00 0.00 C ATOM 141 CD1 TYR A 10 -0.317 -4.430 -6.153 1.00 0.00 C ATOM 142 CD2 TYR A 10 -1.902 -4.540 -4.381 1.00 0.00 C ATOM 143 CE1 TYR A 10 -1.288 -3.933 -6.998 1.00 0.00 C ATOM 144 CE2 TYR A 10 -2.881 -4.048 -5.223 1.00 0.00 C ATOM 145 CZ TYR A 10 -2.570 -3.744 -6.528 1.00 0.00 C ATOM 146 OH TYR A 10 -3.540 -3.241 -7.368 1.00 0.00 O ATOM 0 H TYR A 10 2.537 -6.361 -2.656 1.00 0.00 H new ATOM 0 HA TYR A 10 0.436 -7.270 -4.563 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.027 -5.398 -2.888 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.233 -4.471 -3.757 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.685 -4.576 -6.528 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.152 -4.768 -3.355 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.045 -3.693 -8.023 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.887 -3.903 -4.858 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.484 -2.263 -7.384 1.00 0.00 H new ATOM 156 N ARG A 11 1.974 -6.830 -6.503 1.00 0.00 N ATOM 157 CA ARG A 11 2.898 -6.671 -7.574 1.00 0.00 C ATOM 158 C ARG A 11 2.139 -6.494 -8.868 1.00 0.00 C ATOM 159 O ARG A 11 1.221 -7.270 -9.171 1.00 0.00 O ATOM 160 CB ARG A 11 3.804 -7.891 -7.650 1.00 0.00 C ATOM 161 CG ARG A 11 4.976 -7.734 -8.589 1.00 0.00 C ATOM 162 CD ARG A 11 5.794 -9.003 -8.646 1.00 0.00 C ATOM 163 NE ARG A 11 6.273 -9.431 -7.323 1.00 0.00 N ATOM 164 CZ ARG A 11 6.954 -10.554 -7.095 1.00 0.00 C ATOM 165 NH1 ARG A 11 7.307 -11.341 -8.111 1.00 0.00 N ATOM 166 NH2 ARG A 11 7.279 -10.888 -5.851 1.00 0.00 N ATOM 0 H ARG A 11 1.153 -7.393 -6.725 1.00 0.00 H new ATOM 0 HA ARG A 11 3.514 -5.788 -7.403 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.180 -8.113 -6.651 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.212 -8.750 -7.966 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.617 -7.483 -9.587 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.604 -6.906 -8.259 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.192 -9.799 -9.084 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.649 -8.850 -9.305 1.00 0.00 H new ATOM 0 HE ARG A 11 6.070 -8.828 -6.526 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.056 -11.085 -9.066 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.828 -12.200 -7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.007 -10.286 -5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.800 -11.747 -5.673 1.00 0.00 H new ATOM 180 N GLY A 12 2.485 -5.480 -9.602 1.00 0.00 N ATOM 181 CA GLY A 12 1.839 -5.228 -10.849 1.00 0.00 C ATOM 182 C GLY A 12 1.279 -3.832 -10.898 1.00 0.00 C ATOM 183 O GLY A 12 1.373 -3.092 -9.893 1.00 0.00 O ATOM 0 H GLY A 12 3.215 -4.812 -9.355 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.549 -5.367 -11.664 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.037 -5.950 -10.999 1.00 0.00 H new ATOM 187 N PRO A 13 0.719 -3.420 -12.040 1.00 0.00 N ATOM 188 CA PRO A 13 0.141 -2.095 -12.208 1.00 0.00 C ATOM 189 C PRO A 13 -1.121 -1.917 -11.368 1.00 0.00 C ATOM 190 O PRO A 13 -2.161 -2.524 -11.635 1.00 0.00 O ATOM 191 CB PRO A 13 -0.194 -2.016 -13.708 1.00 0.00 C ATOM 192 CG PRO A 13 0.528 -3.163 -14.329 1.00 0.00 C ATOM 193 CD PRO A 13 0.609 -4.213 -13.268 1.00 0.00 C ATOM 0 HA PRO A 13 0.824 -1.311 -11.882 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.268 -2.089 -13.876 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.132 -1.068 -14.135 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.004 -3.532 -15.205 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.522 -2.866 -14.662 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.275 -4.851 -13.261 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.471 -4.865 -13.408 1.00 0.00 H new ATOM 201 N CYS A 14 -1.000 -1.129 -10.354 1.00 0.00 N ATOM 202 CA CYS A 14 -2.069 -0.818 -9.468 1.00 0.00 C ATOM 203 C CYS A 14 -2.872 0.319 -10.045 1.00 0.00 C ATOM 204 O CYS A 14 -2.303 1.307 -10.549 1.00 0.00 O ATOM 205 CB CYS A 14 -1.503 -0.422 -8.101 1.00 0.00 C ATOM 206 SG CYS A 14 -2.732 0.219 -6.922 1.00 0.00 S ATOM 0 H CYS A 14 -0.123 -0.668 -10.111 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.713 -1.689 -9.344 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.016 -1.291 -7.660 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.732 0.335 -8.248 1.00 0.00 H new ATOM 211 N PHE A 15 -4.170 0.192 -9.994 1.00 0.00 N ATOM 212 CA PHE A 15 -5.039 1.235 -10.495 1.00 0.00 C ATOM 213 C PHE A 15 -5.983 1.762 -9.413 1.00 0.00 C ATOM 214 O PHE A 15 -6.287 2.966 -9.373 1.00 0.00 O ATOM 215 CB PHE A 15 -5.843 0.752 -11.712 1.00 0.00 C ATOM 216 CG PHE A 15 -4.990 0.328 -12.878 1.00 0.00 C ATOM 217 CD1 PHE A 15 -4.359 1.273 -13.671 1.00 0.00 C ATOM 218 CD2 PHE A 15 -4.813 -1.014 -13.173 1.00 0.00 C ATOM 219 CE1 PHE A 15 -3.569 0.888 -14.736 1.00 0.00 C ATOM 220 CE2 PHE A 15 -4.023 -1.405 -14.235 1.00 0.00 C ATOM 221 CZ PHE A 15 -3.402 -0.452 -15.018 1.00 0.00 C ATOM 0 H PHE A 15 -4.654 -0.621 -9.612 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.396 2.058 -10.807 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.471 -0.086 -11.411 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -6.511 1.551 -12.034 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.487 2.323 -13.453 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.299 -1.763 -12.565 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.083 1.634 -15.347 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.891 -2.454 -14.453 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.786 -0.756 -15.851 1.00 0.00 H new ATOM 231 N THR A 16 -6.410 0.897 -8.517 1.00 0.00 N ATOM 232 CA THR A 16 -7.399 1.277 -7.544 1.00 0.00 C ATOM 233 C THR A 16 -6.854 1.229 -6.104 1.00 0.00 C ATOM 234 O THR A 16 -6.330 0.197 -5.639 1.00 0.00 O ATOM 235 CB THR A 16 -8.639 0.376 -7.687 1.00 0.00 C ATOM 236 OG1 THR A 16 -9.043 0.378 -9.062 1.00 0.00 O ATOM 237 CG2 THR A 16 -9.792 0.891 -6.836 1.00 0.00 C ATOM 0 H THR A 16 -6.087 -0.068 -8.446 1.00 0.00 H new ATOM 0 HA THR A 16 -7.676 2.313 -7.739 1.00 0.00 H new ATOM 0 HB THR A 16 -8.385 -0.630 -7.352 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.832 -0.193 -9.172 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.654 0.235 -6.957 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.492 0.907 -5.788 1.00 0.00 H new ATOM 0 HG23 THR A 16 -10.056 1.900 -7.153 1.00 0.00 H new ATOM 245 N THR A 17 -6.980 2.350 -5.416 1.00 0.00 N ATOM 246 CA THR A 17 -6.568 2.497 -4.044 1.00 0.00 C ATOM 247 C THR A 17 -7.293 1.520 -3.107 1.00 0.00 C ATOM 248 O THR A 17 -6.667 0.954 -2.224 1.00 0.00 O ATOM 249 CB THR A 17 -6.718 3.974 -3.600 1.00 0.00 C ATOM 250 OG1 THR A 17 -5.713 4.770 -4.251 1.00 0.00 O ATOM 251 CG2 THR A 17 -6.646 4.154 -2.089 1.00 0.00 C ATOM 0 H THR A 17 -7.382 3.200 -5.812 1.00 0.00 H new ATOM 0 HA THR A 17 -5.513 2.232 -3.975 1.00 0.00 H new ATOM 0 HB THR A 17 -7.713 4.306 -3.898 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.806 5.705 -3.974 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.758 5.210 -1.843 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.446 3.585 -1.616 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.683 3.797 -1.725 1.00 0.00 H new ATOM 259 N GLY A 18 -8.581 1.284 -3.350 1.00 0.00 N ATOM 260 CA GLY A 18 -9.349 0.345 -2.538 1.00 0.00 C ATOM 261 C GLY A 18 -8.749 -1.053 -2.530 1.00 0.00 C ATOM 262 O GLY A 18 -8.721 -1.719 -1.489 1.00 0.00 O ATOM 0 H GLY A 18 -9.112 1.728 -4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.405 0.717 -1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.370 0.295 -2.916 1.00 0.00 H new ATOM 266 N SER A 19 -8.208 -1.457 -3.665 1.00 0.00 N ATOM 267 CA SER A 19 -7.624 -2.769 -3.823 1.00 0.00 C ATOM 268 C SER A 19 -6.330 -2.845 -3.029 1.00 0.00 C ATOM 269 O SER A 19 -6.077 -3.815 -2.299 1.00 0.00 O ATOM 270 CB SER A 19 -7.365 -3.015 -5.303 1.00 0.00 C ATOM 271 OG SER A 19 -8.561 -2.812 -6.052 1.00 0.00 O ATOM 0 H SER A 19 -8.163 -0.879 -4.504 1.00 0.00 H new ATOM 0 HA SER A 19 -8.303 -3.535 -3.449 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.585 -2.342 -5.660 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.002 -4.032 -5.452 1.00 0.00 H new ATOM 0 HG SER A 19 -8.383 -2.971 -7.002 1.00 0.00 H new ATOM 277 N CYS A 20 -5.545 -1.789 -3.148 1.00 0.00 N ATOM 278 CA CYS A 20 -4.297 -1.646 -2.432 1.00 0.00 C ATOM 279 C CYS A 20 -4.576 -1.639 -0.918 1.00 0.00 C ATOM 280 O CYS A 20 -3.972 -2.388 -0.156 1.00 0.00 O ATOM 281 CB CYS A 20 -3.624 -0.330 -2.864 1.00 0.00 C ATOM 282 SG CYS A 20 -2.049 0.036 -2.051 1.00 0.00 S ATOM 0 H CYS A 20 -5.763 -0.998 -3.754 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.632 -2.479 -2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.459 -0.362 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.313 0.492 -2.671 1.00 0.00 H new ATOM 287 N ASP A 21 -5.555 -0.841 -0.529 1.00 0.00 N ATOM 288 CA ASP A 21 -5.983 -0.665 0.862 1.00 0.00 C ATOM 289 C ASP A 21 -6.360 -1.974 1.512 1.00 0.00 C ATOM 290 O ASP A 21 -5.813 -2.323 2.562 1.00 0.00 O ATOM 291 CB ASP A 21 -7.155 0.319 0.906 1.00 0.00 C ATOM 292 CG ASP A 21 -7.789 0.478 2.254 1.00 0.00 C ATOM 293 OD1 ASP A 21 -7.306 1.324 3.036 1.00 0.00 O ATOM 294 OD2 ASP A 21 -8.809 -0.201 2.535 1.00 0.00 O ATOM 0 H ASP A 21 -6.095 -0.278 -1.186 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.143 -0.265 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.806 1.294 0.567 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.916 -0.011 0.199 1.00 0.00 H new ATOM 299 N ASP A 22 -7.246 -2.714 0.867 1.00 0.00 N ATOM 300 CA ASP A 22 -7.698 -4.007 1.390 1.00 0.00 C ATOM 301 C ASP A 22 -6.523 -4.952 1.541 1.00 0.00 C ATOM 302 O ASP A 22 -6.363 -5.614 2.566 1.00 0.00 O ATOM 303 CB ASP A 22 -8.746 -4.629 0.474 1.00 0.00 C ATOM 304 CG ASP A 22 -9.193 -5.988 0.957 1.00 0.00 C ATOM 305 OD1 ASP A 22 -9.968 -6.057 1.942 1.00 0.00 O ATOM 306 OD2 ASP A 22 -8.800 -7.016 0.342 1.00 0.00 O ATOM 0 H ASP A 22 -7.671 -2.447 -0.021 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.149 -3.836 2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.609 -3.966 0.410 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.338 -4.719 -0.533 1.00 0.00 H new ATOM 311 N HIS A 23 -5.673 -4.948 0.539 1.00 0.00 N ATOM 312 CA HIS A 23 -4.485 -5.771 0.508 1.00 0.00 C ATOM 313 C HIS A 23 -3.553 -5.452 1.696 1.00 0.00 C ATOM 314 O HIS A 23 -3.116 -6.359 2.429 1.00 0.00 O ATOM 315 CB HIS A 23 -3.763 -5.556 -0.836 1.00 0.00 C ATOM 316 CG HIS A 23 -2.443 -6.222 -0.937 1.00 0.00 C ATOM 317 ND1 HIS A 23 -2.288 -7.517 -1.320 1.00 0.00 N ATOM 318 CD2 HIS A 23 -1.213 -5.761 -0.657 1.00 0.00 C ATOM 319 CE1 HIS A 23 -1.033 -7.831 -1.272 1.00 0.00 C ATOM 320 NE2 HIS A 23 -0.354 -6.775 -0.871 1.00 0.00 N ATOM 0 H HIS A 23 -5.789 -4.364 -0.289 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.772 -6.818 0.601 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.402 -5.921 -1.640 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.629 -4.486 -0.995 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.961 -4.765 -0.323 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.613 -8.795 -1.519 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.657 -6.733 -0.744 1.00 0.00 H new ATOM 329 N CYS A 24 -3.268 -4.188 1.871 1.00 0.00 N ATOM 330 CA CYS A 24 -2.384 -3.718 2.921 1.00 0.00 C ATOM 331 C CYS A 24 -2.958 -4.001 4.312 1.00 0.00 C ATOM 332 O CYS A 24 -2.221 -4.350 5.224 1.00 0.00 O ATOM 333 CB CYS A 24 -2.119 -2.222 2.733 1.00 0.00 C ATOM 334 SG CYS A 24 -1.266 -1.814 1.176 1.00 0.00 S ATOM 0 H CYS A 24 -3.644 -3.443 1.285 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.442 -4.262 2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.068 -1.688 2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.520 -1.861 3.569 1.00 0.00 H new ATOM 339 N LYS A 25 -4.269 -3.880 4.462 1.00 0.00 N ATOM 340 CA LYS A 25 -4.924 -4.132 5.702 1.00 0.00 C ATOM 341 C LYS A 25 -4.980 -5.622 6.029 1.00 0.00 C ATOM 342 O LYS A 25 -4.625 -6.041 7.135 1.00 0.00 O ATOM 343 CB LYS A 25 -6.336 -3.597 5.635 1.00 0.00 C ATOM 344 CG LYS A 25 -6.480 -2.091 5.700 1.00 0.00 C ATOM 345 CD LYS A 25 -7.948 -1.698 5.619 1.00 0.00 C ATOM 346 CE LYS A 25 -8.157 -0.199 5.772 1.00 0.00 C ATOM 347 NZ LYS A 25 -7.711 0.301 7.087 1.00 0.00 N ATOM 0 H LYS A 25 -4.898 -3.601 3.710 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.352 -3.634 6.485 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.792 -3.946 4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.907 -4.032 6.455 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.047 -1.717 6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.927 -1.630 4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.356 -2.023 4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.505 -2.221 6.397 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.613 0.323 4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.213 0.033 5.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.215 1.182 7.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.915 -0.411 7.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.688 0.485 7.060 1.00 0.00 H new ATOM 361 N ASN A 26 -5.414 -6.410 5.073 1.00 0.00 N ATOM 362 CA ASN A 26 -5.658 -7.820 5.294 1.00 0.00 C ATOM 363 C ASN A 26 -4.406 -8.694 5.237 1.00 0.00 C ATOM 364 O ASN A 26 -4.154 -9.478 6.154 1.00 0.00 O ATOM 365 CB ASN A 26 -6.732 -8.324 4.323 1.00 0.00 C ATOM 366 CG ASN A 26 -6.941 -9.819 4.385 1.00 0.00 C ATOM 367 OD1 ASN A 26 -7.707 -10.319 5.210 1.00 0.00 O ATOM 368 ND2 ASN A 26 -6.327 -10.532 3.476 1.00 0.00 N ATOM 0 H ASN A 26 -5.608 -6.095 4.122 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.016 -7.911 6.320 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.675 -7.823 4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.453 -8.045 3.307 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.475 -11.540 3.433 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.700 -10.080 2.811 1.00 0.00 H new ATOM 375 N LYS A 27 -3.614 -8.565 4.191 1.00 0.00 N ATOM 376 CA LYS A 27 -2.484 -9.469 4.029 1.00 0.00 C ATOM 377 C LYS A 27 -1.218 -8.898 4.652 1.00 0.00 C ATOM 378 O LYS A 27 -0.403 -9.633 5.224 1.00 0.00 O ATOM 379 CB LYS A 27 -2.257 -9.828 2.545 1.00 0.00 C ATOM 380 CG LYS A 27 -1.200 -10.910 2.328 1.00 0.00 C ATOM 381 CD LYS A 27 -1.080 -11.312 0.866 1.00 0.00 C ATOM 382 CE LYS A 27 -0.038 -12.409 0.686 1.00 0.00 C ATOM 383 NZ LYS A 27 0.091 -12.834 -0.727 1.00 0.00 N ATOM 0 H LYS A 27 -3.723 -7.865 3.457 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.728 -10.389 4.560 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.200 -10.163 2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.960 -8.929 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.235 -10.549 2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.452 -11.787 2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.046 -11.659 0.500 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.806 -10.443 0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.927 -12.053 1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.309 -13.269 1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.966 -13.383 -0.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.725 -13.423 -0.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.123 -11.995 -1.340 1.00 0.00 H new ATOM 397 N GLU A 28 -1.049 -7.602 4.566 1.00 0.00 N ATOM 398 CA GLU A 28 0.157 -7.004 5.086 1.00 0.00 C ATOM 399 C GLU A 28 -0.018 -6.462 6.494 1.00 0.00 C ATOM 400 O GLU A 28 0.954 -6.107 7.149 1.00 0.00 O ATOM 401 CB GLU A 28 0.749 -5.994 4.092 1.00 0.00 C ATOM 402 CG GLU A 28 1.060 -6.696 2.773 1.00 0.00 C ATOM 403 CD GLU A 28 1.946 -5.970 1.785 1.00 0.00 C ATOM 404 OE1 GLU A 28 2.871 -5.242 2.177 1.00 0.00 O ATOM 405 OE2 GLU A 28 1.789 -6.234 0.566 1.00 0.00 O ATOM 0 H GLU A 28 -1.715 -6.951 4.150 1.00 0.00 H new ATOM 0 HA GLU A 28 0.901 -7.794 5.192 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.046 -5.178 3.924 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.657 -5.553 4.504 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.528 -7.653 3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.114 -6.915 2.278 1.00 0.00 H new ATOM 412 N HIS A 29 -1.270 -6.473 6.959 1.00 0.00 N ATOM 413 CA HIS A 29 -1.675 -6.014 8.301 1.00 0.00 C ATOM 414 C HIS A 29 -1.063 -4.650 8.644 1.00 0.00 C ATOM 415 O HIS A 29 -0.334 -4.486 9.636 1.00 0.00 O ATOM 416 CB HIS A 29 -1.393 -7.078 9.399 1.00 0.00 C ATOM 417 CG HIS A 29 -1.965 -6.726 10.757 1.00 0.00 C ATOM 418 ND1 HIS A 29 -1.193 -6.455 11.859 1.00 0.00 N ATOM 419 CD2 HIS A 29 -3.247 -6.605 11.169 1.00 0.00 C ATOM 420 CE1 HIS A 29 -1.970 -6.181 12.881 1.00 0.00 C ATOM 421 NE2 HIS A 29 -3.219 -6.265 12.491 1.00 0.00 N ATOM 0 H HIS A 29 -2.055 -6.809 6.402 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.756 -5.880 8.276 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -1.806 -8.035 9.079 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.315 -7.212 9.493 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.130 -6.750 10.564 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.636 -5.929 13.877 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.036 -6.103 13.079 1.00 0.00 H new ATOM 430 N LEU A 30 -1.280 -3.723 7.770 1.00 0.00 N ATOM 431 CA LEU A 30 -0.849 -2.376 7.964 1.00 0.00 C ATOM 432 C LEU A 30 -2.061 -1.462 8.045 1.00 0.00 C ATOM 433 O LEU A 30 -3.190 -1.949 8.113 1.00 0.00 O ATOM 434 CB LEU A 30 0.114 -1.976 6.849 1.00 0.00 C ATOM 435 CG LEU A 30 1.409 -2.801 6.796 1.00 0.00 C ATOM 436 CD1 LEU A 30 2.250 -2.415 5.613 1.00 0.00 C ATOM 437 CD2 LEU A 30 2.206 -2.644 8.083 1.00 0.00 C ATOM 0 H LEU A 30 -1.768 -3.881 6.889 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.307 -2.283 8.905 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.400 -2.069 5.892 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.373 -0.924 6.971 1.00 0.00 H new ATOM 0 HG LEU A 30 1.128 -3.849 6.688 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.160 -3.015 5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.689 -2.590 4.695 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.513 -1.359 5.682 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.118 -3.238 8.021 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.465 -1.595 8.225 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.607 -2.987 8.926 1.00 0.00 H new ATOM 449 N ARG A 31 -1.831 -0.163 8.021 1.00 0.00 N ATOM 450 CA ARG A 31 -2.889 0.823 8.211 1.00 0.00 C ATOM 451 C ARG A 31 -3.899 0.767 7.078 1.00 0.00 C ATOM 452 O ARG A 31 -5.043 0.358 7.261 1.00 0.00 O ATOM 453 CB ARG A 31 -2.293 2.231 8.251 1.00 0.00 C ATOM 454 CG ARG A 31 -3.291 3.317 8.589 1.00 0.00 C ATOM 455 CD ARG A 31 -2.681 4.697 8.476 1.00 0.00 C ATOM 456 NE ARG A 31 -3.689 5.736 8.689 1.00 0.00 N ATOM 457 CZ ARG A 31 -4.275 6.451 7.712 1.00 0.00 C ATOM 458 NH1 ARG A 31 -3.956 6.243 6.434 1.00 0.00 N ATOM 459 NH2 ARG A 31 -5.184 7.357 8.016 1.00 0.00 N ATOM 0 H ARG A 31 -0.908 0.243 7.870 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.388 0.593 9.153 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.488 2.252 8.985 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.846 2.452 7.282 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.149 3.243 7.920 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.663 3.166 9.602 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.881 4.806 9.209 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.230 4.819 7.491 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.968 5.933 9.650 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.262 5.536 6.190 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.406 6.790 5.700 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.441 7.514 8.990 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.630 7.900 7.277 1.00 0.00 H new ATOM 473 N SER A 32 -3.449 1.163 5.920 1.00 0.00 N ATOM 474 CA SER A 32 -4.261 1.294 4.745 1.00 0.00 C ATOM 475 C SER A 32 -3.317 1.174 3.578 1.00 0.00 C ATOM 476 O SER A 32 -2.100 1.000 3.783 1.00 0.00 O ATOM 477 CB SER A 32 -4.906 2.699 4.719 1.00 0.00 C ATOM 478 OG SER A 32 -5.505 3.032 5.967 1.00 0.00 O ATOM 0 H SER A 32 -2.472 1.412 5.764 1.00 0.00 H new ATOM 0 HA SER A 32 -5.051 0.543 4.717 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.148 3.442 4.471 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.660 2.738 3.933 1.00 0.00 H new ATOM 0 HG SER A 32 -5.900 3.927 5.912 1.00 0.00 H new ATOM 484 N GLY A 33 -3.826 1.293 2.406 1.00 0.00 N ATOM 485 CA GLY A 33 -3.010 1.231 1.248 1.00 0.00 C ATOM 486 C GLY A 33 -3.479 2.221 0.252 1.00 0.00 C ATOM 487 O GLY A 33 -4.684 2.494 0.169 1.00 0.00 O ATOM 0 H GLY A 33 -4.819 1.436 2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.972 1.431 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.043 0.228 0.822 1.00 0.00 H new ATOM 491 N ARG A 34 -2.570 2.790 -0.469 1.00 0.00 N ATOM 492 CA ARG A 34 -2.892 3.746 -1.480 1.00 0.00 C ATOM 493 C ARG A 34 -2.193 3.483 -2.730 1.00 0.00 C ATOM 494 O ARG A 34 -1.042 3.058 -2.758 1.00 0.00 O ATOM 495 CB ARG A 34 -2.713 5.183 -1.049 1.00 0.00 C ATOM 496 CG ARG A 34 -3.808 5.665 -0.155 1.00 0.00 C ATOM 497 CD ARG A 34 -3.600 7.104 0.261 1.00 0.00 C ATOM 498 NE ARG A 34 -2.304 7.309 0.929 1.00 0.00 N ATOM 499 CZ ARG A 34 -1.985 8.381 1.650 1.00 0.00 C ATOM 500 NH1 ARG A 34 -2.916 9.273 1.978 1.00 0.00 N ATOM 501 NH2 ARG A 34 -0.747 8.521 2.086 1.00 0.00 N ATOM 0 H ARG A 34 -1.572 2.603 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.960 3.615 -1.655 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.758 5.285 -0.533 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.667 5.819 -1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.765 5.570 -0.668 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.858 5.034 0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.659 7.746 -0.618 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.404 7.406 0.932 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.600 6.577 0.832 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.881 9.137 1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.665 10.093 2.531 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.047 7.812 1.869 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.491 9.338 2.640 1.00 0.00 H new ATOM 515 N CYS A 35 -2.883 3.746 -3.760 1.00 0.00 N ATOM 516 CA CYS A 35 -2.387 3.510 -5.049 1.00 0.00 C ATOM 517 C CYS A 35 -1.900 4.824 -5.583 1.00 0.00 C ATOM 518 O CYS A 35 -2.689 5.752 -5.801 1.00 0.00 O ATOM 519 CB CYS A 35 -3.481 2.933 -5.909 1.00 0.00 C ATOM 520 SG CYS A 35 -2.899 2.184 -7.428 1.00 0.00 S ATOM 0 H CYS A 35 -3.824 4.138 -3.733 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.567 2.792 -5.041 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.025 2.185 -5.333 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.190 3.723 -6.155 1.00 0.00 H new ATOM 525 N ARG A 36 -0.614 4.933 -5.720 1.00 0.00 N ATOM 526 CA ARG A 36 -0.011 6.169 -6.128 1.00 0.00 C ATOM 527 C ARG A 36 0.322 6.174 -7.606 1.00 0.00 C ATOM 528 O ARG A 36 0.138 5.161 -8.305 1.00 0.00 O ATOM 529 CB ARG A 36 1.198 6.490 -5.251 1.00 0.00 C ATOM 530 CG ARG A 36 0.805 6.831 -3.818 1.00 0.00 C ATOM 531 CD ARG A 36 1.999 6.986 -2.896 1.00 0.00 C ATOM 532 NE ARG A 36 3.015 7.923 -3.387 1.00 0.00 N ATOM 533 CZ ARG A 36 4.157 8.183 -2.735 1.00 0.00 C ATOM 534 NH1 ARG A 36 4.350 7.712 -1.507 1.00 0.00 N ATOM 535 NH2 ARG A 36 5.082 8.946 -3.289 1.00 0.00 N ATOM 0 H ARG A 36 0.046 4.173 -5.554 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.739 6.967 -5.984 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.876 5.636 -5.245 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.745 7.328 -5.684 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.229 7.756 -3.816 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.153 6.048 -3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.650 7.323 -1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.461 6.010 -2.749 1.00 0.00 H new ATOM 0 HE ARG A 36 2.844 8.402 -4.271 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.627 7.150 -1.057 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.221 7.912 -1.015 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.929 9.340 -4.217 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.949 9.141 -2.789 1.00 0.00 H new ATOM 549 N ASP A 37 0.863 7.292 -8.072 1.00 0.00 N ATOM 550 CA ASP A 37 1.133 7.526 -9.502 1.00 0.00 C ATOM 551 C ASP A 37 2.326 6.740 -10.023 1.00 0.00 C ATOM 552 O ASP A 37 2.743 6.894 -11.175 1.00 0.00 O ATOM 553 CB ASP A 37 1.271 9.022 -9.807 1.00 0.00 C ATOM 554 CG ASP A 37 -0.039 9.767 -9.638 1.00 0.00 C ATOM 555 OD1 ASP A 37 -0.353 10.209 -8.512 1.00 0.00 O ATOM 556 OD2 ASP A 37 -0.802 9.901 -10.626 1.00 0.00 O ATOM 0 H ASP A 37 1.132 8.072 -7.473 1.00 0.00 H new ATOM 0 HA ASP A 37 0.264 7.149 -10.041 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.022 9.457 -9.147 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.631 9.151 -10.828 1.00 0.00 H new ATOM 561 N ASP A 38 2.865 5.890 -9.177 1.00 0.00 N ATOM 562 CA ASP A 38 3.910 4.942 -9.563 1.00 0.00 C ATOM 563 C ASP A 38 3.249 3.765 -10.243 1.00 0.00 C ATOM 564 O ASP A 38 3.916 2.941 -10.869 1.00 0.00 O ATOM 565 CB ASP A 38 4.617 4.360 -8.328 1.00 0.00 C ATOM 566 CG ASP A 38 5.302 5.355 -7.455 1.00 0.00 C ATOM 567 OD1 ASP A 38 4.644 5.893 -6.550 1.00 0.00 O ATOM 568 OD2 ASP A 38 6.513 5.591 -7.645 1.00 0.00 O ATOM 0 H ASP A 38 2.596 5.829 -8.195 1.00 0.00 H new ATOM 0 HA ASP A 38 4.623 5.467 -10.199 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.882 3.822 -7.729 1.00 0.00 H new ATOM 0 HB3 ASP A 38 5.352 3.628 -8.663 1.00 0.00 H new ATOM 573 N PHE A 39 1.910 3.696 -10.084 1.00 0.00 N ATOM 574 CA PHE A 39 1.090 2.548 -10.474 1.00 0.00 C ATOM 575 C PHE A 39 1.417 1.410 -9.543 1.00 0.00 C ATOM 576 O PHE A 39 1.262 0.239 -9.867 1.00 0.00 O ATOM 577 CB PHE A 39 1.268 2.133 -11.955 1.00 0.00 C ATOM 578 CG PHE A 39 0.688 3.096 -12.955 1.00 0.00 C ATOM 579 CD1 PHE A 39 -0.630 2.973 -13.361 1.00 0.00 C ATOM 580 CD2 PHE A 39 1.457 4.110 -13.501 1.00 0.00 C ATOM 581 CE1 PHE A 39 -1.169 3.838 -14.288 1.00 0.00 C ATOM 582 CE2 PHE A 39 0.922 4.980 -14.427 1.00 0.00 C ATOM 583 CZ PHE A 39 -0.392 4.842 -14.823 1.00 0.00 C ATOM 0 H PHE A 39 1.367 4.455 -9.673 1.00 0.00 H new ATOM 0 HA PHE A 39 0.040 2.829 -10.389 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.332 2.016 -12.159 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.806 1.157 -12.102 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -1.244 2.188 -12.945 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.488 4.221 -13.198 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.199 3.729 -14.595 1.00 0.00 H new ATOM 0 HE2 PHE A 39 1.531 5.769 -14.842 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.811 5.520 -15.552 1.00 0.00 H new ATOM 593 N ARG A 40 1.830 1.777 -8.350 1.00 0.00 N ATOM 594 CA ARG A 40 2.214 0.829 -7.354 1.00 0.00 C ATOM 595 C ARG A 40 1.422 1.054 -6.098 1.00 0.00 C ATOM 596 O ARG A 40 0.985 2.185 -5.815 1.00 0.00 O ATOM 597 CB ARG A 40 3.718 0.903 -7.058 1.00 0.00 C ATOM 598 CG ARG A 40 4.580 0.672 -8.284 1.00 0.00 C ATOM 599 CD ARG A 40 6.048 0.654 -7.948 1.00 0.00 C ATOM 600 NE ARG A 40 6.393 -0.462 -7.065 1.00 0.00 N ATOM 601 CZ ARG A 40 7.625 -0.915 -6.859 1.00 0.00 C ATOM 602 NH1 ARG A 40 8.670 -0.327 -7.456 1.00 0.00 N ATOM 603 NH2 ARG A 40 7.815 -1.940 -6.038 1.00 0.00 N ATOM 0 H ARG A 40 1.906 2.750 -8.052 1.00 0.00 H new ATOM 0 HA ARG A 40 2.001 -0.169 -7.738 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.951 1.881 -6.637 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.970 0.161 -6.300 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.303 -0.274 -8.748 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.386 1.455 -9.016 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.630 0.583 -8.867 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.322 1.594 -7.469 1.00 0.00 H new ATOM 0 HE ARG A 40 5.631 -0.926 -6.571 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.522 0.472 -8.072 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.614 -0.679 -7.295 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.019 -2.374 -5.571 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.757 -2.294 -5.874 1.00 0.00 H new ATOM 617 N CYS A 41 1.201 -0.009 -5.388 1.00 0.00 N ATOM 618 CA CYS A 41 0.507 0.013 -4.139 1.00 0.00 C ATOM 619 C CYS A 41 1.472 0.370 -3.030 1.00 0.00 C ATOM 620 O CYS A 41 2.545 -0.231 -2.904 1.00 0.00 O ATOM 621 CB CYS A 41 -0.101 -1.364 -3.906 1.00 0.00 C ATOM 622 SG CYS A 41 -0.958 -1.634 -2.322 1.00 0.00 S ATOM 0 H CYS A 41 1.507 -0.940 -5.669 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.286 0.761 -4.152 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.808 -1.562 -4.711 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.695 -2.104 -3.991 1.00 0.00 H new ATOM 627 N TRP A 42 1.122 1.367 -2.286 1.00 0.00 N ATOM 628 CA TRP A 42 1.874 1.808 -1.152 1.00 0.00 C ATOM 629 C TRP A 42 1.051 1.554 0.097 1.00 0.00 C ATOM 630 O TRP A 42 -0.066 2.046 0.212 1.00 0.00 O ATOM 631 CB TRP A 42 2.140 3.308 -1.247 1.00 0.00 C ATOM 632 CG TRP A 42 3.175 3.738 -2.238 1.00 0.00 C ATOM 633 CD1 TRP A 42 3.023 3.905 -3.588 1.00 0.00 C ATOM 634 CD2 TRP A 42 4.525 4.104 -1.937 1.00 0.00 C ATOM 635 NE1 TRP A 42 4.196 4.370 -4.134 1.00 0.00 N ATOM 636 CE2 TRP A 42 5.133 4.481 -3.145 1.00 0.00 C ATOM 637 CE3 TRP A 42 5.283 4.148 -0.756 1.00 0.00 C ATOM 638 CZ2 TRP A 42 6.454 4.891 -3.213 1.00 0.00 C ATOM 639 CZ3 TRP A 42 6.587 4.553 -0.827 1.00 0.00 C ATOM 640 CH2 TRP A 42 7.167 4.920 -2.039 1.00 0.00 C ATOM 0 H TRP A 42 0.279 1.916 -2.454 1.00 0.00 H new ATOM 0 HA TRP A 42 2.822 1.271 -1.118 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.203 3.806 -1.494 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.441 3.665 -0.262 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.118 3.702 -4.141 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.343 4.596 -5.118 1.00 0.00 H new ATOM 0 HE3 TRP A 42 4.845 3.867 0.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 6.906 5.177 -4.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.179 4.589 0.075 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.200 5.234 -2.056 1.00 0.00 H new ATOM 651 N CYS A 43 1.579 0.816 1.003 1.00 0.00 N ATOM 652 CA CYS A 43 0.908 0.552 2.240 1.00 0.00 C ATOM 653 C CYS A 43 1.416 1.533 3.276 1.00 0.00 C ATOM 654 O CYS A 43 2.640 1.695 3.453 1.00 0.00 O ATOM 655 CB CYS A 43 1.179 -0.871 2.715 1.00 0.00 C ATOM 656 SG CYS A 43 0.686 -2.191 1.558 1.00 0.00 S ATOM 0 H CYS A 43 2.493 0.372 0.915 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.167 0.663 2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.245 -0.970 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.657 -1.026 3.659 1.00 0.00 H new ATOM 661 N THR A 44 0.523 2.177 3.955 1.00 0.00 N ATOM 662 CA THR A 44 0.886 3.118 4.934 1.00 0.00 C ATOM 663 C THR A 44 0.735 2.438 6.280 1.00 0.00 C ATOM 664 O THR A 44 -0.039 1.478 6.408 1.00 0.00 O ATOM 665 CB THR A 44 0.033 4.430 4.815 1.00 0.00 C ATOM 666 OG1 THR A 44 0.333 5.350 5.868 1.00 0.00 O ATOM 667 CG2 THR A 44 -1.461 4.152 4.786 1.00 0.00 C ATOM 0 H THR A 44 -0.483 2.056 3.836 1.00 0.00 H new ATOM 0 HA THR A 44 1.918 3.441 4.801 1.00 0.00 H new ATOM 0 HB THR A 44 0.309 4.881 3.862 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.214 6.157 5.763 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.005 5.093 4.703 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.697 3.520 3.930 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.754 3.643 5.704 1.00 0.00 H new ATOM 675 N ARG A 45 1.491 2.857 7.229 1.00 0.00 N ATOM 676 CA ARG A 45 1.476 2.280 8.543 1.00 0.00 C ATOM 677 C ARG A 45 1.507 3.395 9.554 1.00 0.00 C ATOM 678 O ARG A 45 2.034 4.487 9.256 1.00 0.00 O ATOM 679 CB ARG A 45 2.704 1.366 8.723 1.00 0.00 C ATOM 680 CG ARG A 45 4.041 2.099 8.590 1.00 0.00 C ATOM 681 CD ARG A 45 5.226 1.166 8.675 1.00 0.00 C ATOM 682 NE ARG A 45 5.233 0.163 7.603 1.00 0.00 N ATOM 683 CZ ARG A 45 5.506 -1.133 7.776 1.00 0.00 C ATOM 684 NH1 ARG A 45 5.595 -1.646 9.001 1.00 0.00 N ATOM 685 NH2 ARG A 45 5.631 -1.917 6.723 1.00 0.00 N ATOM 0 H ARG A 45 2.154 3.625 7.122 1.00 0.00 H new ATOM 0 HA ARG A 45 0.575 1.682 8.681 1.00 0.00 H new ATOM 0 HB2 ARG A 45 2.654 0.895 9.704 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.663 0.567 7.983 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.068 2.628 7.638 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.118 2.851 9.375 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.146 1.748 8.629 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.217 0.660 9.641 1.00 0.00 H new ATOM 0 HE ARG A 45 5.014 0.478 6.658 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.454 -1.048 9.816 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.804 -2.637 9.125 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.519 -1.533 5.785 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.839 -2.908 6.847 1.00 0.00 H new ATOM 699 N ASN A 46 0.930 3.170 10.711 1.00 0.00 N ATOM 700 CA ASN A 46 0.999 4.108 11.742 1.00 0.00 C ATOM 701 C ASN A 46 2.325 3.957 12.414 1.00 0.00 C ATOM 702 O ASN A 46 2.673 2.880 12.903 1.00 0.00 O ATOM 703 CB ASN A 46 -0.101 3.906 12.762 1.00 0.00 C ATOM 704 CG ASN A 46 -1.510 4.212 12.274 1.00 0.00 C ATOM 705 OD1 ASN A 46 -1.962 5.366 12.302 1.00 0.00 O ATOM 706 ND2 ASN A 46 -2.236 3.193 11.891 1.00 0.00 N ATOM 0 H ASN A 46 0.406 2.324 10.938 1.00 0.00 H new ATOM 0 HA ASN A 46 0.877 5.105 11.319 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.070 2.872 13.104 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.110 4.534 13.627 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.204 3.336 11.604 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.834 2.256 11.879 1.00 0.00 H new ATOM 713 N CYS A 47 3.063 4.985 12.412 1.00 0.00 N ATOM 714 CA CYS A 47 4.340 4.996 13.022 1.00 0.00 C ATOM 715 C CYS A 47 4.333 6.021 14.123 1.00 0.00 C ATOM 716 O CYS A 47 4.338 5.635 15.302 1.00 0.00 O ATOM 717 CB CYS A 47 5.472 5.201 11.990 1.00 0.00 C ATOM 718 SG CYS A 47 5.256 6.610 10.848 1.00 0.00 S ATOM 719 OXT CYS A 47 4.176 7.206 13.833 1.00 0.00 O ATOM 0 H CYS A 47 2.800 5.870 11.978 1.00 0.00 H new ATOM 0 HA CYS A 47 4.551 4.023 13.465 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.410 5.334 12.529 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.570 4.290 11.400 1.00 0.00 H new TER 724 CYS A 47