USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 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 32 TYR OH : rot 180:sc= 0.297 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.323 K(o=0.62,f=-1.5!) USER MOD Set 2.1: A 7 GLN : amide:sc= -0.0466 X(o=-0.062,f=-0.3) USER MOD Set 2.2: A 17 THR OG1 : rot -56:sc= -0.0153 USER MOD Single : A 1 THR N :NH3+ -143:sc= 0.246 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 108:sc= 1.23 USER MOD Single : A 2 GLN : amide:sc= 0.858 K(o=0.86,f=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.35 K(o=-0.35,f=-1.9) USER MOD Single : A 13 TYR OH : rot -40:sc= 1.17 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0128 USER MOD Single : A 23 THR OG1 : rot 140:sc= 0 USER MOD Single : A 24 THR OG1 : rot 65:sc= 1.04 USER MOD Single : A 26 GLN : amide:sc= -0.499 X(o=-0.5,f=-0.74) USER MOD Single : A 29 ASN : amide:sc= -0.325 K(o=-0.32,f=-1.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -123:sc= 0.935 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.210 -13.449 -8.765 1.00 0.00 N ATOM 2 CA THR A 1 -2.503 -11.976 -8.726 1.00 0.00 C ATOM 3 C THR A 1 -1.269 -11.123 -8.339 1.00 0.00 C ATOM 4 O THR A 1 -0.271 -11.698 -7.918 1.00 0.00 O ATOM 5 CB THR A 1 -3.688 -11.696 -7.775 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.547 -12.541 -6.650 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.050 -12.031 -8.396 1.00 0.00 C ATOM 0 H1 THR A 1 -2.737 -13.887 -9.547 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.191 -13.596 -8.909 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.500 -13.884 -7.866 1.00 0.00 H new ATOM 0 HA THR A 1 -2.774 -11.676 -9.738 1.00 0.00 H new ATOM 0 HB THR A 1 -3.665 -10.633 -7.535 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.283 -12.008 -5.871 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.841 -11.812 -7.678 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.198 -11.430 -9.293 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.080 -13.089 -8.658 1.00 0.00 H new ATOM 17 N GLN A 2 -1.289 -9.810 -8.600 1.00 0.00 N ATOM 18 CA GLN A 2 -0.140 -8.885 -8.500 1.00 0.00 C ATOM 19 C GLN A 2 -0.597 -7.440 -8.152 1.00 0.00 C ATOM 20 O GLN A 2 -1.797 -7.176 -8.071 1.00 0.00 O ATOM 21 CB GLN A 2 0.622 -8.892 -9.851 1.00 0.00 C ATOM 22 CG GLN A 2 1.387 -10.184 -10.208 1.00 0.00 C ATOM 23 CD GLN A 2 2.630 -10.418 -9.353 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.737 -10.103 -9.756 1.00 0.00 O ATOM 25 NE2 GLN A 2 2.487 -10.986 -8.176 1.00 0.00 N ATOM 0 H GLN A 2 -2.141 -9.337 -8.900 1.00 0.00 H new ATOM 0 HA GLN A 2 0.513 -9.222 -7.695 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.095 -8.690 -10.647 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.333 -8.066 -9.845 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.715 -11.035 -10.098 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.681 -10.144 -11.257 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.558 -11.247 -7.845 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.305 -11.166 -7.594 1.00 0.00 H new ATOM 34 N SER A 3 0.347 -6.500 -8.005 1.00 0.00 N ATOM 35 CA SER A 3 0.105 -5.051 -7.834 1.00 0.00 C ATOM 36 C SER A 3 -0.965 -4.446 -8.781 1.00 0.00 C ATOM 37 O SER A 3 -0.647 -4.036 -9.896 1.00 0.00 O ATOM 38 CB SER A 3 1.433 -4.277 -7.968 1.00 0.00 C ATOM 39 OG SER A 3 1.187 -2.881 -8.055 1.00 0.00 O ATOM 0 H SER A 3 1.340 -6.732 -8.001 1.00 0.00 H new ATOM 0 HA SER A 3 -0.308 -4.942 -6.831 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.072 -4.487 -7.110 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.970 -4.614 -8.855 1.00 0.00 H new ATOM 0 HG SER A 3 2.039 -2.403 -8.138 1.00 0.00 H new ATOM 45 N HIS A 4 -2.217 -4.343 -8.319 1.00 0.00 N ATOM 46 CA HIS A 4 -3.282 -3.551 -8.950 1.00 0.00 C ATOM 47 C HIS A 4 -3.097 -2.028 -8.685 1.00 0.00 C ATOM 48 O HIS A 4 -2.563 -1.304 -9.522 1.00 0.00 O ATOM 49 CB HIS A 4 -4.637 -4.125 -8.490 1.00 0.00 C ATOM 50 CG HIS A 4 -5.836 -3.488 -9.150 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.140 -2.150 -8.939 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.755 -4.015 -10.019 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.201 -1.901 -9.704 1.00 0.00 C ATOM 54 NE2 HIS A 4 -7.615 -2.991 -10.368 1.00 0.00 N ATOM 0 H HIS A 4 -2.527 -4.821 -7.473 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.239 -3.632 -10.036 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.652 -5.196 -8.691 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.723 -4.002 -7.410 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.799 -5.037 -10.366 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.674 -0.933 -9.781 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.409 -3.052 -11.005 1.00 0.00 H new ATOM 62 N ALA A 5 -3.496 -1.542 -7.505 1.00 0.00 N ATOM 63 CA ALA A 5 -3.234 -0.175 -7.038 1.00 0.00 C ATOM 64 C ALA A 5 -1.774 -0.004 -6.552 1.00 0.00 C ATOM 65 O ALA A 5 -1.356 -0.657 -5.603 1.00 0.00 O ATOM 66 CB ALA A 5 -4.236 0.177 -5.926 1.00 0.00 C ATOM 0 H ALA A 5 -4.022 -2.100 -6.832 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.365 0.513 -7.873 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.047 1.191 -5.574 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.251 0.111 -6.317 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.120 -0.522 -5.098 1.00 0.00 H new ATOM 72 N GLY A 6 -0.992 0.884 -7.175 1.00 0.00 N ATOM 73 CA GLY A 6 0.395 1.177 -6.766 1.00 0.00 C ATOM 74 C GLY A 6 0.604 1.401 -5.249 1.00 0.00 C ATOM 75 O GLY A 6 1.585 0.938 -4.670 1.00 0.00 O ATOM 0 H GLY A 6 -1.301 1.425 -7.982 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.032 0.353 -7.086 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.733 2.066 -7.298 1.00 0.00 H new ATOM 79 N GLN A 7 -0.317 2.111 -4.591 1.00 0.00 N ATOM 80 CA GLN A 7 -0.370 2.248 -3.129 1.00 0.00 C ATOM 81 C GLN A 7 -1.073 1.042 -2.451 1.00 0.00 C ATOM 82 O GLN A 7 -2.101 0.570 -2.924 1.00 0.00 O ATOM 83 CB GLN A 7 -1.041 3.590 -2.786 1.00 0.00 C ATOM 84 CG GLN A 7 -1.104 3.839 -1.264 1.00 0.00 C ATOM 85 CD GLN A 7 -1.681 5.197 -0.869 1.00 0.00 C ATOM 86 OE1 GLN A 7 -2.438 5.828 -1.588 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.349 5.689 0.309 1.00 0.00 N ATOM 0 H GLN A 7 -1.063 2.618 -5.068 1.00 0.00 H new ATOM 0 HA GLN A 7 0.644 2.246 -2.730 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.491 4.401 -3.263 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.051 3.605 -3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.706 3.055 -0.805 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.099 3.752 -0.852 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.717 5.170 0.919 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.724 6.588 0.610 1.00 0.00 H new ATOM 96 N CYS A 8 -0.540 0.563 -1.318 1.00 0.00 N ATOM 97 CA CYS A 8 -1.197 -0.448 -0.470 1.00 0.00 C ATOM 98 C CYS A 8 -2.169 0.190 0.558 1.00 0.00 C ATOM 99 O CYS A 8 -3.322 -0.219 0.678 1.00 0.00 O ATOM 100 CB CYS A 8 -0.126 -1.309 0.222 1.00 0.00 C ATOM 101 SG CYS A 8 -0.796 -2.481 1.429 1.00 0.00 S ATOM 0 H CYS A 8 0.365 0.867 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.809 -1.086 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.429 -1.861 -0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.586 -0.653 0.723 1.00 0.00 H new ATOM 106 N GLY A 9 -1.671 1.161 1.338 1.00 0.00 N ATOM 107 CA GLY A 9 -2.413 1.789 2.447 1.00 0.00 C ATOM 108 C GLY A 9 -1.509 2.421 3.524 1.00 0.00 C ATOM 109 O GLY A 9 -1.011 1.732 4.409 1.00 0.00 O ATOM 0 H GLY A 9 -0.731 1.538 1.217 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.071 2.558 2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.050 1.039 2.916 1.00 0.00 H new ATOM 113 N GLY A 10 -1.248 3.732 3.447 1.00 0.00 N ATOM 114 CA GLY A 10 -0.350 4.449 4.373 1.00 0.00 C ATOM 115 C GLY A 10 -0.997 4.878 5.709 1.00 0.00 C ATOM 116 O GLY A 10 -2.177 5.216 5.751 1.00 0.00 O ATOM 0 H GLY A 10 -1.657 4.335 2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.507 3.812 4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.032 5.337 3.870 1.00 0.00 H new ATOM 120 N ILE A 11 -0.223 4.895 6.805 1.00 0.00 N ATOM 121 CA ILE A 11 -0.674 5.234 8.174 1.00 0.00 C ATOM 122 C ILE A 11 -1.555 6.513 8.206 1.00 0.00 C ATOM 123 O ILE A 11 -1.058 7.615 8.009 1.00 0.00 O ATOM 124 CB ILE A 11 0.559 5.319 9.115 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.286 3.953 9.166 1.00 0.00 C ATOM 126 CG2 ILE A 11 0.185 5.758 10.544 1.00 0.00 C ATOM 127 CD1 ILE A 11 2.560 3.958 10.022 1.00 0.00 C ATOM 0 H ILE A 11 0.770 4.666 6.767 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.324 4.439 8.539 1.00 0.00 H new ATOM 0 HB ILE A 11 1.221 6.080 8.701 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.600 3.202 9.557 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.543 3.651 8.151 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.084 5.801 11.159 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.280 6.743 10.512 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.514 5.041 10.974 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.012 2.966 10.008 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.266 4.684 9.619 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.308 4.227 11.048 1.00 0.00 H new ATOM 139 N GLY A 12 -2.874 6.376 8.396 1.00 0.00 N ATOM 140 CA GLY A 12 -3.851 7.471 8.254 1.00 0.00 C ATOM 141 C GLY A 12 -4.765 7.344 7.016 1.00 0.00 C ATOM 142 O GLY A 12 -5.987 7.409 7.148 1.00 0.00 O ATOM 0 H GLY A 12 -3.302 5.488 8.657 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.472 7.507 9.149 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.314 8.418 8.200 1.00 0.00 H new ATOM 146 N TYR A 13 -4.214 7.103 5.816 1.00 0.00 N ATOM 147 CA TYR A 13 -4.992 6.786 4.599 1.00 0.00 C ATOM 148 C TYR A 13 -5.522 5.324 4.612 1.00 0.00 C ATOM 149 O TYR A 13 -5.342 4.548 3.673 1.00 0.00 O ATOM 150 CB TYR A 13 -4.179 7.158 3.337 1.00 0.00 C ATOM 151 CG TYR A 13 -4.921 7.271 1.998 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.255 6.819 1.823 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.264 7.893 0.909 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.898 6.952 0.572 1.00 0.00 C ATOM 155 CE2 TYR A 13 -4.925 8.057 -0.327 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.234 7.580 -0.497 1.00 0.00 C ATOM 157 OH TYR A 13 -6.851 7.730 -1.697 1.00 0.00 O ATOM 0 H TYR A 13 -3.207 7.122 5.657 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.892 7.400 4.580 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.690 8.113 3.527 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.391 6.414 3.218 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.782 6.370 2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.249 8.245 1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.900 6.571 0.437 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.422 8.551 -1.145 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.367 6.923 -1.903 1.00 0.00 H new ATOM 167 N SER A 14 -6.257 4.968 5.668 1.00 0.00 N ATOM 168 CA SER A 14 -6.908 3.665 5.875 1.00 0.00 C ATOM 169 C SER A 14 -8.237 3.564 5.089 1.00 0.00 C ATOM 170 O SER A 14 -9.304 3.428 5.687 1.00 0.00 O ATOM 171 CB SER A 14 -7.141 3.471 7.390 1.00 0.00 C ATOM 172 OG SER A 14 -5.917 3.534 8.111 1.00 0.00 O ATOM 0 H SER A 14 -6.425 5.610 6.443 1.00 0.00 H new ATOM 0 HA SER A 14 -6.262 2.873 5.497 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.822 4.239 7.757 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.621 2.508 7.566 1.00 0.00 H new ATOM 0 HG SER A 14 -6.094 3.410 9.067 1.00 0.00 H new ATOM 178 N GLY A 15 -8.199 3.696 3.757 1.00 0.00 N ATOM 179 CA GLY A 15 -9.414 3.888 2.949 1.00 0.00 C ATOM 180 C GLY A 15 -9.275 3.668 1.425 1.00 0.00 C ATOM 181 O GLY A 15 -8.529 2.786 1.001 1.00 0.00 O ATOM 0 H GLY A 15 -7.337 3.673 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.182 3.210 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.776 4.902 3.115 1.00 0.00 H new ATOM 185 N PRO A 16 -10.017 4.432 0.593 1.00 0.00 N ATOM 186 CA PRO A 16 -10.035 4.329 -0.877 1.00 0.00 C ATOM 187 C PRO A 16 -8.663 4.416 -1.592 1.00 0.00 C ATOM 188 O PRO A 16 -8.334 5.431 -2.200 1.00 0.00 O ATOM 189 CB PRO A 16 -11.014 5.427 -1.340 1.00 0.00 C ATOM 190 CG PRO A 16 -11.991 5.522 -0.175 1.00 0.00 C ATOM 191 CD PRO A 16 -11.070 5.343 1.031 1.00 0.00 C ATOM 0 HA PRO A 16 -10.350 3.325 -1.160 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.505 6.374 -1.519 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.517 5.155 -2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.508 6.481 -0.154 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.757 4.748 -0.221 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.653 6.298 1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.614 4.932 1.881 1.00 0.00 H new ATOM 199 N THR A 17 -7.876 3.339 -1.545 1.00 0.00 N ATOM 200 CA THR A 17 -6.600 3.139 -2.273 1.00 0.00 C ATOM 201 C THR A 17 -6.158 1.655 -2.258 1.00 0.00 C ATOM 202 O THR A 17 -5.009 1.300 -2.020 1.00 0.00 O ATOM 203 CB THR A 17 -5.513 4.101 -1.747 1.00 0.00 C ATOM 204 OG1 THR A 17 -4.412 4.115 -2.625 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.031 3.790 -0.324 1.00 0.00 C ATOM 0 H THR A 17 -8.116 2.532 -0.969 1.00 0.00 H new ATOM 0 HA THR A 17 -6.761 3.389 -3.322 1.00 0.00 H new ATOM 0 HB THR A 17 -5.985 5.083 -1.703 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.078 3.202 -2.745 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.269 4.512 -0.032 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.872 3.851 0.367 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.609 2.785 -0.294 1.00 0.00 H new ATOM 213 N VAL A 18 -7.123 0.750 -2.460 1.00 0.00 N ATOM 214 CA VAL A 18 -6.996 -0.684 -2.151 1.00 0.00 C ATOM 215 C VAL A 18 -6.369 -1.529 -3.287 1.00 0.00 C ATOM 216 O VAL A 18 -6.928 -1.650 -4.377 1.00 0.00 O ATOM 217 CB VAL A 18 -8.359 -1.231 -1.669 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.459 -1.196 -2.746 1.00 0.00 C ATOM 219 CG2 VAL A 18 -8.212 -2.658 -1.111 1.00 0.00 C ATOM 0 H VAL A 18 -8.033 0.996 -2.850 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.273 -0.779 -1.340 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.681 -0.557 -0.875 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.385 -1.595 -2.333 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.620 -0.167 -3.069 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.152 -1.800 -3.600 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.185 -3.021 -0.778 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.827 -3.316 -1.890 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.520 -2.650 -0.269 1.00 0.00 H new ATOM 229 N CYS A 19 -5.215 -2.147 -3.022 1.00 0.00 N ATOM 230 CA CYS A 19 -4.530 -3.075 -3.932 1.00 0.00 C ATOM 231 C CYS A 19 -5.056 -4.535 -3.847 1.00 0.00 C ATOM 232 O CYS A 19 -5.687 -4.942 -2.872 1.00 0.00 O ATOM 233 CB CYS A 19 -3.024 -2.978 -3.649 1.00 0.00 C ATOM 234 SG CYS A 19 -1.944 -3.691 -4.919 1.00 0.00 S ATOM 0 H CYS A 19 -4.715 -2.013 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.741 -2.782 -4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.763 -1.927 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.817 -3.474 -2.701 1.00 0.00 H new ATOM 239 N ALA A 20 -4.796 -5.345 -4.879 1.00 0.00 N ATOM 240 CA ALA A 20 -5.153 -6.770 -4.927 1.00 0.00 C ATOM 241 C ALA A 20 -4.139 -7.680 -4.189 1.00 0.00 C ATOM 242 O ALA A 20 -2.935 -7.439 -4.220 1.00 0.00 O ATOM 243 CB ALA A 20 -5.298 -7.197 -6.395 1.00 0.00 C ATOM 0 H ALA A 20 -4.322 -5.023 -5.723 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.099 -6.893 -4.400 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.563 -8.253 -6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.080 -6.605 -6.871 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.354 -7.036 -6.916 1.00 0.00 H new ATOM 249 N SER A 21 -4.624 -8.765 -3.567 1.00 0.00 N ATOM 250 CA SER A 21 -3.776 -9.794 -2.931 1.00 0.00 C ATOM 251 C SER A 21 -2.807 -10.518 -3.910 1.00 0.00 C ATOM 252 O SER A 21 -2.924 -10.401 -5.131 1.00 0.00 O ATOM 253 CB SER A 21 -4.664 -10.790 -2.164 1.00 0.00 C ATOM 254 OG SER A 21 -3.845 -11.741 -1.500 1.00 0.00 O ATOM 0 H SER A 21 -5.623 -8.958 -3.489 1.00 0.00 H new ATOM 0 HA SER A 21 -3.119 -9.276 -2.232 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.283 -10.259 -1.441 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.341 -11.295 -2.853 1.00 0.00 H new ATOM 0 HG SER A 21 -4.410 -12.374 -1.010 1.00 0.00 H new ATOM 260 N GLY A 22 -1.863 -11.304 -3.382 1.00 0.00 N ATOM 261 CA GLY A 22 -0.683 -11.835 -4.097 1.00 0.00 C ATOM 262 C GLY A 22 0.465 -10.812 -4.286 1.00 0.00 C ATOM 263 O GLY A 22 1.215 -10.896 -5.257 1.00 0.00 O ATOM 0 H GLY A 22 -1.895 -11.603 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.299 -12.696 -3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.998 -12.194 -5.077 1.00 0.00 H new ATOM 267 N THR A 23 0.588 -9.887 -3.328 1.00 0.00 N ATOM 268 CA THR A 23 1.586 -8.798 -3.205 1.00 0.00 C ATOM 269 C THR A 23 1.742 -8.406 -1.717 1.00 0.00 C ATOM 270 O THR A 23 0.815 -8.654 -0.939 1.00 0.00 O ATOM 271 CB THR A 23 1.146 -7.536 -3.986 1.00 0.00 C ATOM 272 OG1 THR A 23 0.676 -7.838 -5.285 1.00 0.00 O ATOM 273 CG2 THR A 23 2.292 -6.540 -4.175 1.00 0.00 C ATOM 0 H THR A 23 -0.064 -9.873 -2.544 1.00 0.00 H new ATOM 0 HA THR A 23 2.527 -9.165 -3.616 1.00 0.00 H new ATOM 0 HB THR A 23 0.351 -7.107 -3.376 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.105 -7.281 -5.488 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.932 -5.672 -4.728 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.661 -6.221 -3.200 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.100 -7.016 -4.731 1.00 0.00 H new ATOM 281 N THR A 24 2.861 -7.804 -1.297 1.00 0.00 N ATOM 282 CA THR A 24 3.077 -7.319 0.086 1.00 0.00 C ATOM 283 C THR A 24 2.658 -5.839 0.283 1.00 0.00 C ATOM 284 O THR A 24 1.812 -5.317 -0.449 1.00 0.00 O ATOM 285 CB THR A 24 4.513 -7.636 0.615 1.00 0.00 C ATOM 286 OG1 THR A 24 5.237 -8.522 -0.212 1.00 0.00 O ATOM 287 CG2 THR A 24 4.465 -8.270 2.006 1.00 0.00 C ATOM 0 H THR A 24 3.658 -7.634 -1.911 1.00 0.00 H new ATOM 0 HA THR A 24 2.398 -7.892 0.718 1.00 0.00 H new ATOM 0 HB THR A 24 5.017 -6.670 0.632 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.400 -8.099 -1.081 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.479 -8.479 2.346 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.983 -7.584 2.702 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.899 -9.200 1.963 1.00 0.00 H new ATOM 295 N CYS A 25 3.158 -5.181 1.338 1.00 0.00 N ATOM 296 CA CYS A 25 2.791 -3.823 1.772 1.00 0.00 C ATOM 297 C CYS A 25 4.045 -3.097 2.327 1.00 0.00 C ATOM 298 O CYS A 25 4.412 -3.258 3.490 1.00 0.00 O ATOM 299 CB CYS A 25 1.635 -3.947 2.780 1.00 0.00 C ATOM 300 SG CYS A 25 0.601 -2.492 3.065 1.00 0.00 S ATOM 0 H CYS A 25 3.864 -5.601 1.943 1.00 0.00 H new ATOM 0 HA CYS A 25 2.438 -3.207 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.987 -4.758 2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.058 -4.250 3.738 1.00 0.00 H new ATOM 305 N GLN A 26 4.749 -2.366 1.460 1.00 0.00 N ATOM 306 CA GLN A 26 6.141 -1.916 1.604 1.00 0.00 C ATOM 307 C GLN A 26 6.267 -0.398 1.900 1.00 0.00 C ATOM 308 O GLN A 26 5.842 0.463 1.131 1.00 0.00 O ATOM 309 CB GLN A 26 6.891 -2.386 0.337 1.00 0.00 C ATOM 310 CG GLN A 26 8.172 -1.631 -0.070 1.00 0.00 C ATOM 311 CD GLN A 26 9.152 -1.305 1.050 1.00 0.00 C ATOM 312 OE1 GLN A 26 9.546 -0.166 1.239 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.568 -2.275 1.839 1.00 0.00 N ATOM 0 H GLN A 26 4.338 -2.051 0.581 1.00 0.00 H new ATOM 0 HA GLN A 26 6.602 -2.362 2.485 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.152 -3.435 0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.195 -2.337 -0.500 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.695 -2.225 -0.819 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.880 -0.697 -0.551 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.243 -3.230 1.688 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.215 -2.071 2.601 1.00 0.00 H new ATOM 322 N VAL A 27 6.882 -0.072 3.040 1.00 0.00 N ATOM 323 CA VAL A 27 7.001 1.263 3.642 1.00 0.00 C ATOM 324 C VAL A 27 8.193 2.106 3.106 1.00 0.00 C ATOM 325 O VAL A 27 9.240 2.190 3.741 1.00 0.00 O ATOM 326 CB VAL A 27 6.982 1.091 5.184 1.00 0.00 C ATOM 327 CG1 VAL A 27 8.036 0.115 5.743 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.072 2.435 5.926 1.00 0.00 C ATOM 0 H VAL A 27 7.343 -0.783 3.608 1.00 0.00 H new ATOM 0 HA VAL A 27 6.147 1.869 3.338 1.00 0.00 H new ATOM 0 HB VAL A 27 6.009 0.638 5.376 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.944 0.062 6.828 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.877 -0.875 5.316 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.034 0.467 5.481 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.055 2.259 7.002 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.000 2.938 5.656 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.225 3.062 5.648 1.00 0.00 H new ATOM 338 N LEU A 28 8.018 2.823 1.984 1.00 0.00 N ATOM 339 CA LEU A 28 8.969 3.869 1.538 1.00 0.00 C ATOM 340 C LEU A 28 9.192 4.946 2.636 1.00 0.00 C ATOM 341 O LEU A 28 10.315 5.306 2.983 1.00 0.00 O ATOM 342 CB LEU A 28 8.477 4.554 0.242 1.00 0.00 C ATOM 343 CG LEU A 28 8.618 3.724 -1.051 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.689 2.503 -1.052 1.00 0.00 C ATOM 345 CD2 LEU A 28 8.298 4.624 -2.257 1.00 0.00 C ATOM 0 H LEU A 28 7.221 2.700 1.360 1.00 0.00 H new ATOM 0 HA LEU A 28 9.917 3.369 1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.427 4.818 0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.027 5.486 0.115 1.00 0.00 H new ATOM 0 HG LEU A 28 9.642 3.354 -1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.820 1.947 -1.980 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.932 1.860 -0.206 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.654 2.834 -0.970 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.395 4.047 -3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.279 5.000 -2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.994 5.463 -2.280 1.00 0.00 H new ATOM 357 N ASN A 29 8.086 5.449 3.195 1.00 0.00 N ATOM 358 CA ASN A 29 8.007 6.246 4.427 1.00 0.00 C ATOM 359 C ASN A 29 6.757 5.837 5.251 1.00 0.00 C ATOM 360 O ASN A 29 5.771 5.395 4.661 1.00 0.00 O ATOM 361 CB ASN A 29 8.040 7.749 4.068 1.00 0.00 C ATOM 362 CG ASN A 29 6.896 8.190 3.158 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.863 7.895 1.978 1.00 0.00 O ATOM 364 ND2 ASN A 29 5.935 8.937 3.671 1.00 0.00 N ATOM 0 H ASN A 29 7.168 5.303 2.776 1.00 0.00 H new ATOM 0 HA ASN A 29 8.869 6.049 5.064 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.007 8.334 4.987 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.988 7.976 3.580 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.171 9.263 3.079 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.957 9.188 4.659 1.00 0.00 H new ATOM 371 N PRO A 30 6.747 5.977 6.594 1.00 0.00 N ATOM 372 CA PRO A 30 5.660 5.490 7.459 1.00 0.00 C ATOM 373 C PRO A 30 4.240 5.850 6.971 1.00 0.00 C ATOM 374 O PRO A 30 3.360 4.996 6.884 1.00 0.00 O ATOM 375 CB PRO A 30 5.972 6.011 8.874 1.00 0.00 C ATOM 376 CG PRO A 30 7.106 7.022 8.692 1.00 0.00 C ATOM 377 CD PRO A 30 7.799 6.577 7.403 1.00 0.00 C ATOM 0 HA PRO A 30 5.634 4.400 7.441 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.096 6.479 9.323 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.272 5.198 9.535 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.724 8.039 8.608 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.792 7.008 9.539 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.257 7.422 6.890 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.594 5.861 7.610 1.00 0.00 H new ATOM 385 N TYR A 31 4.017 7.111 6.598 1.00 0.00 N ATOM 386 CA TYR A 31 2.720 7.588 6.084 1.00 0.00 C ATOM 387 C TYR A 31 2.413 7.235 4.603 1.00 0.00 C ATOM 388 O TYR A 31 1.410 7.690 4.056 1.00 0.00 O ATOM 389 CB TYR A 31 2.590 9.092 6.387 1.00 0.00 C ATOM 390 CG TYR A 31 2.815 9.439 7.855 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.791 9.203 8.796 1.00 0.00 C ATOM 392 CD2 TYR A 31 4.096 9.831 8.306 1.00 0.00 C ATOM 393 CE1 TYR A 31 2.038 9.350 10.177 1.00 0.00 C ATOM 394 CE2 TYR A 31 4.340 9.992 9.687 1.00 0.00 C ATOM 395 CZ TYR A 31 3.308 9.762 10.616 1.00 0.00 C ATOM 396 OH TYR A 31 3.535 9.940 11.941 1.00 0.00 O ATOM 0 H TYR A 31 4.731 7.838 6.642 1.00 0.00 H new ATOM 0 HA TYR A 31 1.944 7.035 6.614 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.309 9.641 5.778 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.597 9.430 6.090 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.809 8.907 8.456 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.888 10.007 7.594 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.255 9.147 10.893 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.319 10.292 10.031 1.00 0.00 H new ATOM 0 HH TYR A 31 4.463 10.224 12.079 1.00 0.00 H new ATOM 406 N TYR A 32 3.226 6.392 3.955 1.00 0.00 N ATOM 407 CA TYR A 32 3.032 5.942 2.571 1.00 0.00 C ATOM 408 C TYR A 32 3.586 4.515 2.333 1.00 0.00 C ATOM 409 O TYR A 32 4.707 4.309 1.872 1.00 0.00 O ATOM 410 CB TYR A 32 3.601 7.004 1.614 1.00 0.00 C ATOM 411 CG TYR A 32 3.238 6.915 0.138 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.430 5.871 -0.381 1.00 0.00 C ATOM 413 CD2 TYR A 32 3.885 7.796 -0.760 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.460 5.582 -1.761 1.00 0.00 C ATOM 415 CE2 TYR A 32 3.893 7.511 -2.142 1.00 0.00 C ATOM 416 CZ TYR A 32 3.319 6.312 -2.599 1.00 0.00 C ATOM 417 OH TYR A 32 3.647 5.828 -3.825 1.00 0.00 O ATOM 0 H TYR A 32 4.058 5.994 4.390 1.00 0.00 H new ATOM 0 HA TYR A 32 1.966 5.848 2.364 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.283 7.982 1.976 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.688 6.973 1.691 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.794 5.299 0.279 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.372 8.685 -0.388 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.829 4.807 -2.170 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.335 8.206 -2.841 1.00 0.00 H new ATOM 0 HH TYR A 32 4.249 6.457 -4.275 1.00 0.00 H new ATOM 427 N SER A 33 2.742 3.521 2.635 1.00 0.00 N ATOM 428 CA SER A 33 2.958 2.098 2.347 1.00 0.00 C ATOM 429 C SER A 33 2.430 1.680 0.950 1.00 0.00 C ATOM 430 O SER A 33 1.241 1.823 0.642 1.00 0.00 O ATOM 431 CB SER A 33 2.353 1.257 3.476 1.00 0.00 C ATOM 432 OG SER A 33 2.777 -0.084 3.329 1.00 0.00 O ATOM 0 H SER A 33 1.854 3.693 3.106 1.00 0.00 H new ATOM 0 HA SER A 33 4.032 1.914 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.666 1.647 4.445 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.265 1.313 3.446 1.00 0.00 H new ATOM 0 HG SER A 33 1.994 -0.670 3.266 1.00 0.00 H new ATOM 438 N GLN A 34 3.336 1.201 0.097 1.00 0.00 N ATOM 439 CA GLN A 34 3.201 0.907 -1.335 1.00 0.00 C ATOM 440 C GLN A 34 3.057 -0.611 -1.639 1.00 0.00 C ATOM 441 O GLN A 34 3.530 -1.453 -0.881 1.00 0.00 O ATOM 442 CB GLN A 34 4.440 1.526 -2.005 1.00 0.00 C ATOM 443 CG GLN A 34 4.372 1.608 -3.539 1.00 0.00 C ATOM 444 CD GLN A 34 5.607 2.270 -4.143 1.00 0.00 C ATOM 445 OE1 GLN A 34 6.540 1.625 -4.589 1.00 0.00 O ATOM 446 NE2 GLN A 34 5.658 3.588 -4.187 1.00 0.00 N ATOM 0 H GLN A 34 4.279 0.987 0.422 1.00 0.00 H new ATOM 0 HA GLN A 34 2.279 1.335 -1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.586 2.530 -1.608 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.317 0.942 -1.725 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.265 0.604 -3.949 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.484 2.168 -3.831 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.885 4.141 -3.818 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.471 4.054 -4.590 1.00 0.00 H new ATOM 455 N CYS A 35 2.376 -0.985 -2.727 1.00 0.00 N ATOM 456 CA CYS A 35 2.030 -2.385 -3.035 1.00 0.00 C ATOM 457 C CYS A 35 3.187 -3.208 -3.669 1.00 0.00 C ATOM 458 O CYS A 35 3.110 -3.614 -4.828 1.00 0.00 O ATOM 459 CB CYS A 35 0.733 -2.403 -3.865 1.00 0.00 C ATOM 460 SG CYS A 35 -0.089 -4.013 -3.902 1.00 0.00 S ATOM 0 H CYS A 35 2.044 -0.322 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 35 1.856 -2.906 -2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.043 -1.663 -3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.962 -2.099 -4.886 1.00 0.00 H new ATOM 465 N LEU A 36 4.244 -3.471 -2.897 1.00 0.00 N ATOM 466 CA LEU A 36 5.275 -4.487 -3.166 1.00 0.00 C ATOM 467 C LEU A 36 5.300 -5.526 -2.018 1.00 0.00 C ATOM 468 O LEU A 36 5.184 -6.743 -2.293 1.00 0.00 O ATOM 469 CB LEU A 36 6.662 -3.833 -3.344 1.00 0.00 C ATOM 470 CG LEU A 36 6.879 -3.049 -4.656 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.266 -1.640 -4.640 1.00 0.00 C ATOM 472 CD2 LEU A 36 8.387 -2.894 -4.910 1.00 0.00 C ATOM 473 OXT LEU A 36 5.411 -5.079 -0.854 1.00 0.00 O ATOM 0 H LEU A 36 4.416 -2.962 -2.030 1.00 0.00 H new ATOM 0 HA LEU A 36 5.028 -4.997 -4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.832 -3.156 -2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.420 -4.614 -3.281 1.00 0.00 H new ATOM 0 HG LEU A 36 6.382 -3.623 -5.438 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.458 -1.149 -5.594 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.190 -1.713 -4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.714 -1.057 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.545 -2.341 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.842 -2.352 -4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.845 -3.880 -4.994 1.00 0.00 H new TER 485 LEU A 36