USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 338 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 12 SER OG : rot -77:sc= 0.0398 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.427 K(o=0.47,f=-0.9) USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.287 (180deg=-0.939) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.223 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.628 K(o=0.63,f=-0.12) USER MOD Single : A 19 TYR OH : rot -80:sc= -1.09 USER MOD Single : A 21 ASN : amide:sc= -0.394 K(o=-0.39,f=-3.5!) USER MOD Single : B 1 PHE N :NH3+ 149:sc= 0.0118 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.023 K(o=-0.023,f=-0.73) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.987 X(o=-0.99,f=-0.72) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00329 X(o=-0.0033,f=-0.079) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.210 6.483 9.421 1.00 0.00 N ATOM 2 CA GLY A 1 0.739 7.125 8.160 1.00 0.00 C ATOM 3 C GLY A 1 0.536 6.066 7.069 1.00 0.00 C ATOM 4 O GLY A 1 -0.495 6.034 6.426 1.00 0.00 O ATOM 0 H1 GLY A 1 0.562 6.726 10.197 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.231 5.450 9.298 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.166 6.824 9.648 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.196 7.655 8.341 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.466 7.866 7.827 1.00 0.00 H new ATOM 10 N ILE A 2 1.532 5.228 6.905 1.00 0.00 N ATOM 11 CA ILE A 2 1.508 4.136 5.888 1.00 0.00 C ATOM 12 C ILE A 2 1.173 2.779 6.533 1.00 0.00 C ATOM 13 O ILE A 2 0.734 1.868 5.859 1.00 0.00 O ATOM 14 CB ILE A 2 2.920 4.091 5.185 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.988 3.538 6.159 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.313 5.547 4.810 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.341 3.348 5.440 1.00 0.00 C ATOM 0 H ILE A 2 2.390 5.261 7.456 1.00 0.00 H new ATOM 0 HA ILE A 2 0.729 4.336 5.152 1.00 0.00 H new ATOM 0 HB ILE A 2 2.869 3.449 4.305 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.110 4.223 6.998 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.653 2.586 6.570 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.287 5.546 4.321 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.567 5.962 4.132 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.361 6.155 5.713 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.076 2.959 6.145 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.220 2.645 4.616 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.684 4.307 5.051 1.00 0.00 H new ATOM 29 N VAL A 3 1.385 2.687 7.822 1.00 0.00 N ATOM 30 CA VAL A 3 1.087 1.405 8.542 1.00 0.00 C ATOM 31 C VAL A 3 -0.301 1.483 9.213 1.00 0.00 C ATOM 32 O VAL A 3 -0.759 0.502 9.768 1.00 0.00 O ATOM 33 CB VAL A 3 2.262 1.160 9.586 1.00 0.00 C ATOM 34 CG1 VAL A 3 2.349 2.264 10.673 1.00 0.00 C ATOM 35 CG2 VAL A 3 2.137 -0.220 10.282 1.00 0.00 C ATOM 0 H VAL A 3 1.750 3.439 8.407 1.00 0.00 H new ATOM 0 HA VAL A 3 1.044 0.560 7.855 1.00 0.00 H new ATOM 0 HB VAL A 3 3.177 1.189 8.995 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.170 2.040 11.354 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.525 3.229 10.198 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.413 2.300 11.231 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.959 -0.348 10.987 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.189 -0.273 10.817 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.176 -1.010 9.532 1.00 0.00 H new ATOM 45 N GLU A 4 -0.939 2.633 9.140 1.00 0.00 N ATOM 46 CA GLU A 4 -2.297 2.785 9.765 1.00 0.00 C ATOM 47 C GLU A 4 -3.460 2.897 8.766 1.00 0.00 C ATOM 48 O GLU A 4 -4.563 3.253 9.135 1.00 0.00 O ATOM 49 CB GLU A 4 -2.248 4.037 10.690 1.00 0.00 C ATOM 50 CG GLU A 4 -2.105 5.350 9.873 1.00 0.00 C ATOM 51 CD GLU A 4 -2.064 6.538 10.855 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.049 6.665 11.520 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.055 7.250 10.891 1.00 0.00 O ATOM 0 H GLU A 4 -0.580 3.468 8.677 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.507 1.871 10.321 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.156 4.080 11.292 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.411 3.946 11.382 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.196 5.324 9.272 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.941 5.459 9.182 1.00 0.00 H new ATOM 60 N GLN A 5 -3.167 2.587 7.533 1.00 0.00 N ATOM 61 CA GLN A 5 -4.171 2.628 6.425 1.00 0.00 C ATOM 62 C GLN A 5 -4.485 1.170 6.032 1.00 0.00 C ATOM 63 O GLN A 5 -5.629 0.799 5.866 1.00 0.00 O ATOM 64 CB GLN A 5 -3.540 3.399 5.243 1.00 0.00 C ATOM 65 CG GLN A 5 -4.493 3.569 4.021 1.00 0.00 C ATOM 66 CD GLN A 5 -5.433 4.763 4.208 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.554 4.634 4.662 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.007 5.949 3.869 1.00 0.00 N ATOM 0 H GLN A 5 -2.236 2.295 7.235 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.094 3.128 6.719 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.229 4.385 5.589 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.640 2.876 4.920 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.904 3.706 3.114 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.079 2.660 3.886 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.068 6.064 3.488 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.613 6.761 3.985 1.00 0.00 H new ATOM 77 N CYS A 6 -3.425 0.410 5.896 1.00 0.00 N ATOM 78 CA CYS A 6 -3.483 -1.038 5.513 1.00 0.00 C ATOM 79 C CYS A 6 -3.184 -2.144 6.524 1.00 0.00 C ATOM 80 O CYS A 6 -3.539 -3.271 6.238 1.00 0.00 O ATOM 81 CB CYS A 6 -2.563 -1.228 4.313 1.00 0.00 C ATOM 82 SG CYS A 6 -2.964 -0.283 2.821 1.00 0.00 S ATOM 0 H CYS A 6 -2.476 0.753 6.042 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.550 -1.188 5.348 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.549 -0.969 4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.557 -2.287 4.054 1.00 0.00 H new ATOM 87 N CYS A 7 -2.570 -1.878 7.646 1.00 0.00 N ATOM 88 CA CYS A 7 -2.308 -3.009 8.598 1.00 0.00 C ATOM 89 C CYS A 7 -3.255 -2.810 9.777 1.00 0.00 C ATOM 90 O CYS A 7 -3.298 -3.584 10.716 1.00 0.00 O ATOM 91 CB CYS A 7 -0.879 -2.984 9.099 1.00 0.00 C ATOM 92 SG CYS A 7 -0.574 -4.322 10.281 1.00 0.00 S ATOM 0 H CYS A 7 -2.245 -0.958 7.943 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.465 -3.965 8.099 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.194 -3.077 8.256 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.674 -2.024 9.572 1.00 0.00 H new ATOM 97 N THR A 8 -3.994 -1.744 9.654 1.00 0.00 N ATOM 98 CA THR A 8 -5.001 -1.335 10.659 1.00 0.00 C ATOM 99 C THR A 8 -6.222 -2.269 10.504 1.00 0.00 C ATOM 100 O THR A 8 -6.865 -2.669 11.455 1.00 0.00 O ATOM 101 CB THR A 8 -5.374 0.141 10.373 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.355 0.456 11.353 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.106 0.306 9.027 1.00 0.00 C ATOM 0 H THR A 8 -3.933 -1.112 8.855 1.00 0.00 H new ATOM 0 HA THR A 8 -4.629 -1.411 11.681 1.00 0.00 H new ATOM 0 HB THR A 8 -4.471 0.751 10.373 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.645 1.385 11.239 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.347 1.357 8.870 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.464 -0.043 8.218 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.026 -0.279 9.039 1.00 0.00 H new ATOM 111 N SER A 9 -6.469 -2.563 9.252 1.00 0.00 N ATOM 112 CA SER A 9 -7.588 -3.435 8.792 1.00 0.00 C ATOM 113 C SER A 9 -7.312 -3.624 7.292 1.00 0.00 C ATOM 114 O SER A 9 -6.165 -3.615 6.889 1.00 0.00 O ATOM 115 CB SER A 9 -8.907 -2.678 9.061 1.00 0.00 C ATOM 116 OG SER A 9 -9.957 -3.595 8.777 1.00 0.00 O ATOM 0 H SER A 9 -5.899 -2.207 8.484 1.00 0.00 H new ATOM 0 HA SER A 9 -7.665 -4.400 9.292 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.956 -2.338 10.095 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.983 -1.792 8.430 1.00 0.00 H new ATOM 0 HG SER A 9 -10.822 -3.161 8.935 1.00 0.00 H new ATOM 122 N ILE A 10 -8.336 -3.798 6.496 1.00 0.00 N ATOM 123 CA ILE A 10 -8.127 -3.981 5.036 1.00 0.00 C ATOM 124 C ILE A 10 -8.216 -2.553 4.472 1.00 0.00 C ATOM 125 O ILE A 10 -8.962 -1.723 4.956 1.00 0.00 O ATOM 126 CB ILE A 10 -9.250 -4.844 4.412 1.00 0.00 C ATOM 127 CG1 ILE A 10 -9.670 -6.073 5.262 1.00 0.00 C ATOM 128 CG2 ILE A 10 -8.840 -5.247 3.027 1.00 0.00 C ATOM 129 CD1 ILE A 10 -8.480 -6.972 5.582 1.00 0.00 C ATOM 0 H ILE A 10 -9.310 -3.821 6.800 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.185 -4.485 4.819 1.00 0.00 H new ATOM 0 HB ILE A 10 -10.147 -4.225 4.379 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.129 -5.733 6.190 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.425 -6.646 4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.625 -5.856 2.578 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.681 -4.355 2.421 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.916 -5.823 3.074 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.815 -7.821 6.178 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.037 -7.333 4.654 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.737 -6.406 6.143 1.00 0.00 H new ATOM 141 N CYS A 11 -7.441 -2.347 3.452 1.00 0.00 N ATOM 142 CA CYS A 11 -7.371 -1.019 2.756 1.00 0.00 C ATOM 143 C CYS A 11 -7.744 -1.203 1.280 1.00 0.00 C ATOM 144 O CYS A 11 -8.133 -2.283 0.883 1.00 0.00 O ATOM 145 CB CYS A 11 -5.923 -0.504 2.961 1.00 0.00 C ATOM 146 SG CYS A 11 -4.556 -1.253 2.044 1.00 0.00 S ATOM 0 H CYS A 11 -6.831 -3.060 3.053 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.072 -0.286 3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.923 0.561 2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.692 -0.600 4.022 1.00 0.00 H new ATOM 151 N SER A 12 -7.627 -0.164 0.494 1.00 0.00 N ATOM 152 CA SER A 12 -7.981 -0.291 -0.955 1.00 0.00 C ATOM 153 C SER A 12 -6.760 -0.069 -1.854 1.00 0.00 C ATOM 154 O SER A 12 -5.695 0.292 -1.394 1.00 0.00 O ATOM 155 CB SER A 12 -9.071 0.732 -1.247 1.00 0.00 C ATOM 156 OG SER A 12 -8.481 1.999 -1.020 1.00 0.00 O ATOM 0 H SER A 12 -7.305 0.759 0.787 1.00 0.00 H new ATOM 0 HA SER A 12 -8.336 -1.299 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.425 0.644 -2.274 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.934 0.580 -0.598 1.00 0.00 H new ATOM 0 HG SER A 12 -8.425 2.166 -0.056 1.00 0.00 H new ATOM 162 N LEU A 13 -6.970 -0.282 -3.128 1.00 0.00 N ATOM 163 CA LEU A 13 -5.870 -0.106 -4.130 1.00 0.00 C ATOM 164 C LEU A 13 -5.989 1.319 -4.744 1.00 0.00 C ATOM 165 O LEU A 13 -5.509 1.640 -5.812 1.00 0.00 O ATOM 166 CB LEU A 13 -6.072 -1.221 -5.162 1.00 0.00 C ATOM 167 CG LEU A 13 -4.885 -1.318 -6.121 1.00 0.00 C ATOM 168 CD1 LEU A 13 -3.635 -1.931 -5.453 1.00 0.00 C ATOM 169 CD2 LEU A 13 -5.265 -2.161 -7.350 1.00 0.00 C ATOM 0 H LEU A 13 -7.864 -0.573 -3.523 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.869 -0.181 -3.706 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.205 -2.173 -4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.984 -1.033 -5.728 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.638 -0.300 -6.422 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.821 -1.977 -6.177 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.334 -1.312 -4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.866 -2.937 -5.102 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.412 -2.223 -8.026 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.548 -3.164 -7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.104 -1.694 -7.866 1.00 0.00 H new ATOM 181 N TYR A 14 -6.674 2.112 -3.975 1.00 0.00 N ATOM 182 CA TYR A 14 -6.997 3.553 -4.209 1.00 0.00 C ATOM 183 C TYR A 14 -6.200 4.309 -3.154 1.00 0.00 C ATOM 184 O TYR A 14 -5.385 5.171 -3.414 1.00 0.00 O ATOM 185 CB TYR A 14 -8.496 3.776 -3.983 1.00 0.00 C ATOM 186 CG TYR A 14 -8.867 5.277 -3.913 1.00 0.00 C ATOM 187 CD1 TYR A 14 -8.443 6.197 -4.854 1.00 0.00 C ATOM 188 CD2 TYR A 14 -9.657 5.723 -2.866 1.00 0.00 C ATOM 189 CE1 TYR A 14 -8.799 7.523 -4.748 1.00 0.00 C ATOM 190 CE2 TYR A 14 -10.014 7.052 -2.759 1.00 0.00 C ATOM 191 CZ TYR A 14 -9.585 7.967 -3.703 1.00 0.00 C ATOM 192 OH TYR A 14 -9.926 9.303 -3.607 1.00 0.00 O ATOM 0 H TYR A 14 -7.066 1.778 -3.095 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.755 3.880 -5.220 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -9.056 3.304 -4.790 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.797 3.287 -3.057 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.827 5.873 -5.680 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -9.999 5.019 -2.121 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.458 8.226 -5.493 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.631 7.379 -1.935 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.483 9.442 -2.813 1.00 0.00 H new ATOM 202 N GLN A 15 -6.502 3.944 -1.942 1.00 0.00 N ATOM 203 CA GLN A 15 -5.823 4.570 -0.780 1.00 0.00 C ATOM 204 C GLN A 15 -4.348 4.252 -0.855 1.00 0.00 C ATOM 205 O GLN A 15 -3.538 5.104 -0.566 1.00 0.00 O ATOM 206 CB GLN A 15 -6.423 4.019 0.500 1.00 0.00 C ATOM 207 CG GLN A 15 -7.883 4.498 0.588 1.00 0.00 C ATOM 208 CD GLN A 15 -8.524 3.820 1.796 1.00 0.00 C ATOM 209 OE1 GLN A 15 -8.629 2.612 1.861 1.00 0.00 O ATOM 210 NE2 GLN A 15 -8.957 4.560 2.776 1.00 0.00 N ATOM 0 H GLN A 15 -7.195 3.234 -1.706 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.957 5.652 -0.792 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.379 2.930 0.503 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.856 4.364 1.365 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.924 5.582 0.692 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.424 4.245 -0.324 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.871 5.575 2.725 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.382 4.125 3.594 1.00 0.00 H new ATOM 219 N LEU A 16 -4.059 3.039 -1.253 1.00 0.00 N ATOM 220 CA LEU A 16 -2.637 2.593 -1.375 1.00 0.00 C ATOM 221 C LEU A 16 -2.147 2.883 -2.816 1.00 0.00 C ATOM 222 O LEU A 16 -1.228 2.268 -3.316 1.00 0.00 O ATOM 223 CB LEU A 16 -2.592 1.062 -1.018 1.00 0.00 C ATOM 224 CG LEU A 16 -1.136 0.518 -0.858 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.367 1.313 0.225 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.179 -0.966 -0.422 1.00 0.00 C ATOM 0 H LEU A 16 -4.752 2.333 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.974 3.127 -0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.141 0.894 -0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.102 0.497 -1.798 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.631 0.624 -1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.644 0.916 0.319 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.319 2.364 -0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.883 1.219 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.162 -1.342 -0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.703 -1.050 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.703 -1.552 -1.177 1.00 0.00 H new ATOM 238 N GLU A 17 -2.808 3.838 -3.427 1.00 0.00 N ATOM 239 CA GLU A 17 -2.504 4.305 -4.818 1.00 0.00 C ATOM 240 C GLU A 17 -1.925 5.698 -4.581 1.00 0.00 C ATOM 241 O GLU A 17 -0.861 6.036 -5.062 1.00 0.00 O ATOM 242 CB GLU A 17 -3.773 4.459 -5.659 1.00 0.00 C ATOM 243 CG GLU A 17 -3.471 4.745 -7.131 1.00 0.00 C ATOM 244 CD GLU A 17 -2.591 5.984 -7.356 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.123 7.063 -7.142 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.447 5.782 -7.726 1.00 0.00 O ATOM 0 H GLU A 17 -3.585 4.337 -2.994 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.855 3.608 -5.349 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.367 3.548 -5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.378 5.269 -5.252 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.977 3.876 -7.566 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.412 4.877 -7.666 1.00 0.00 H new ATOM 253 N ASN A 18 -2.699 6.442 -3.825 1.00 0.00 N ATOM 254 CA ASN A 18 -2.348 7.833 -3.460 1.00 0.00 C ATOM 255 C ASN A 18 -1.322 7.849 -2.310 1.00 0.00 C ATOM 256 O ASN A 18 -1.518 8.472 -1.281 1.00 0.00 O ATOM 257 CB ASN A 18 -3.659 8.562 -3.060 1.00 0.00 C ATOM 258 CG ASN A 18 -4.689 8.500 -4.198 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.428 8.888 -5.319 1.00 0.00 O ATOM 260 ND2 ASN A 18 -5.879 8.021 -3.959 1.00 0.00 N ATOM 0 H ASN A 18 -3.587 6.122 -3.438 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.885 8.345 -4.303 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.075 8.105 -2.162 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.442 9.602 -2.817 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.571 7.977 -4.707 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.117 7.690 -3.024 1.00 0.00 H new ATOM 267 N TYR A 19 -0.247 7.140 -2.555 1.00 0.00 N ATOM 268 CA TYR A 19 0.873 7.042 -1.557 1.00 0.00 C ATOM 269 C TYR A 19 2.101 7.759 -2.116 1.00 0.00 C ATOM 270 O TYR A 19 2.458 8.790 -1.576 1.00 0.00 O ATOM 271 CB TYR A 19 1.217 5.536 -1.244 1.00 0.00 C ATOM 272 CG TYR A 19 0.606 5.193 0.130 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.761 5.263 0.285 1.00 0.00 C ATOM 274 CD2 TYR A 19 1.380 4.833 1.228 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.357 4.984 1.503 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.782 4.558 2.439 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.583 4.630 2.584 1.00 0.00 C ATOM 278 OH TYR A 19 -1.173 4.359 3.799 1.00 0.00 O ATOM 0 H TYR A 19 -0.093 6.616 -3.416 1.00 0.00 H new ATOM 0 HA TYR A 19 0.562 7.514 -0.625 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.812 4.882 -2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.296 5.385 -1.231 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.378 5.540 -0.557 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.454 4.769 1.131 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.431 5.044 1.605 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.394 4.282 3.285 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.381 5.200 4.257 1.00 0.00 H new ATOM 288 N CYS A 20 2.727 7.255 -3.156 1.00 0.00 N ATOM 289 CA CYS A 20 3.927 7.965 -3.692 1.00 0.00 C ATOM 290 C CYS A 20 3.624 8.703 -5.003 1.00 0.00 C ATOM 291 O CYS A 20 3.704 9.916 -5.072 1.00 0.00 O ATOM 292 CB CYS A 20 4.959 6.887 -3.862 1.00 0.00 C ATOM 293 SG CYS A 20 4.359 5.256 -3.360 1.00 0.00 S ATOM 0 H CYS A 20 2.463 6.400 -3.646 1.00 0.00 H new ATOM 0 HA CYS A 20 4.273 8.751 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.270 6.849 -4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.842 7.140 -3.276 1.00 0.00 H new ATOM 298 N ASN A 21 3.290 7.927 -6.000 1.00 0.00 N ATOM 299 CA ASN A 21 2.964 8.477 -7.349 1.00 0.00 C ATOM 300 C ASN A 21 1.623 7.920 -7.841 1.00 0.00 C ATOM 301 O ASN A 21 0.638 7.879 -7.130 1.00 0.00 O ATOM 302 CB ASN A 21 4.108 8.088 -8.311 1.00 0.00 C ATOM 303 CG ASN A 21 5.403 8.781 -7.848 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.006 8.408 -6.862 1.00 0.00 O ATOM 305 ND2 ASN A 21 5.858 9.796 -8.535 1.00 0.00 N ATOM 0 H ASN A 21 3.228 6.911 -5.934 1.00 0.00 H new ATOM 0 HA ASN A 21 2.871 9.562 -7.305 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.242 7.006 -8.321 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.863 8.388 -9.330 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.713 10.268 -8.242 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.358 10.116 -9.364 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 -14.681 -5.314 -4.635 1.00 0.00 N ATOM 314 CA PHE B 1 -13.218 -5.581 -4.547 1.00 0.00 C ATOM 315 C PHE B 1 -12.781 -5.384 -3.091 1.00 0.00 C ATOM 316 O PHE B 1 -13.140 -4.401 -2.473 1.00 0.00 O ATOM 317 CB PHE B 1 -12.454 -4.601 -5.463 1.00 0.00 C ATOM 318 CG PHE B 1 -10.986 -5.056 -5.643 1.00 0.00 C ATOM 319 CD1 PHE B 1 -10.054 -4.913 -4.626 1.00 0.00 C ATOM 320 CD2 PHE B 1 -10.589 -5.628 -6.840 1.00 0.00 C ATOM 321 CE1 PHE B 1 -8.752 -5.332 -4.806 1.00 0.00 C ATOM 322 CE2 PHE B 1 -9.285 -6.044 -7.016 1.00 0.00 C ATOM 323 CZ PHE B 1 -8.366 -5.896 -5.998 1.00 0.00 C ATOM 0 H1 PHE B 1 -14.908 -4.928 -5.574 1.00 0.00 H new ATOM 0 H2 PHE B 1 -15.205 -6.200 -4.489 1.00 0.00 H new ATOM 0 H3 PHE B 1 -14.953 -4.627 -3.903 1.00 0.00 H new ATOM 0 HA PHE B 1 -13.000 -6.599 -4.868 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -12.945 -4.545 -6.435 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -12.480 -3.599 -5.035 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -10.350 -4.470 -3.686 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -11.304 -5.749 -7.640 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -8.034 -5.216 -4.008 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -8.983 -6.487 -7.954 1.00 0.00 H new ATOM 0 HZ PHE B 1 -7.346 -6.222 -6.137 1.00 0.00 H new ATOM 335 N VAL B 2 -12.023 -6.331 -2.593 1.00 0.00 N ATOM 336 CA VAL B 2 -11.524 -6.267 -1.185 1.00 0.00 C ATOM 337 C VAL B 2 -10.019 -6.587 -1.223 1.00 0.00 C ATOM 338 O VAL B 2 -9.501 -7.043 -2.225 1.00 0.00 O ATOM 339 CB VAL B 2 -12.327 -7.314 -0.337 1.00 0.00 C ATOM 340 CG1 VAL B 2 -12.005 -7.192 1.182 1.00 0.00 C ATOM 341 CG2 VAL B 2 -13.851 -7.101 -0.537 1.00 0.00 C ATOM 0 H VAL B 2 -11.725 -7.157 -3.111 1.00 0.00 H new ATOM 0 HA VAL B 2 -11.665 -5.286 -0.730 1.00 0.00 H new ATOM 0 HB VAL B 2 -12.031 -8.305 -0.680 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -12.580 -7.933 1.737 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -10.941 -7.364 1.343 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -12.268 -6.193 1.531 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -14.401 -7.832 0.055 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -14.123 -6.095 -0.216 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -14.101 -7.226 -1.591 1.00 0.00 H new ATOM 351 N ASN B 3 -9.386 -6.324 -0.115 1.00 0.00 N ATOM 352 CA ASN B 3 -7.923 -6.561 0.049 1.00 0.00 C ATOM 353 C ASN B 3 -7.602 -7.454 1.272 1.00 0.00 C ATOM 354 O ASN B 3 -8.419 -8.234 1.723 1.00 0.00 O ATOM 355 CB ASN B 3 -7.213 -5.151 0.124 1.00 0.00 C ATOM 356 CG ASN B 3 -7.380 -4.434 -1.219 1.00 0.00 C ATOM 357 OD1 ASN B 3 -8.448 -3.976 -1.568 1.00 0.00 O ATOM 358 ND2 ASN B 3 -6.348 -4.319 -2.009 1.00 0.00 N ATOM 0 H ASN B 3 -9.839 -5.940 0.714 1.00 0.00 H new ATOM 0 HA ASN B 3 -7.541 -7.119 -0.806 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -7.647 -4.554 0.926 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -6.155 -5.275 0.355 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -6.444 -3.848 -2.909 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -5.445 -4.700 -1.727 1.00 0.00 H new ATOM 365 N GLN B 4 -6.401 -7.277 1.749 1.00 0.00 N ATOM 366 CA GLN B 4 -5.798 -8.009 2.910 1.00 0.00 C ATOM 367 C GLN B 4 -5.088 -6.946 3.778 1.00 0.00 C ATOM 368 O GLN B 4 -5.244 -5.766 3.518 1.00 0.00 O ATOM 369 CB GLN B 4 -4.843 -9.045 2.267 1.00 0.00 C ATOM 370 CG GLN B 4 -4.377 -10.146 3.237 1.00 0.00 C ATOM 371 CD GLN B 4 -3.702 -11.238 2.392 1.00 0.00 C ATOM 372 OE1 GLN B 4 -2.626 -11.071 1.854 1.00 0.00 O ATOM 373 NE2 GLN B 4 -4.316 -12.379 2.249 1.00 0.00 N ATOM 0 H GLN B 4 -5.759 -6.595 1.345 1.00 0.00 H new ATOM 0 HA GLN B 4 -6.497 -8.535 3.561 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -5.345 -9.510 1.418 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -3.969 -8.525 1.875 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -3.680 -9.742 3.972 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -5.222 -10.555 3.790 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -5.220 -12.531 2.696 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -3.892 -13.120 1.690 1.00 0.00 H new ATOM 382 N HIS B 5 -4.339 -7.361 4.774 1.00 0.00 N ATOM 383 CA HIS B 5 -3.626 -6.361 5.640 1.00 0.00 C ATOM 384 C HIS B 5 -2.123 -6.388 5.294 1.00 0.00 C ATOM 385 O HIS B 5 -1.629 -7.322 4.693 1.00 0.00 O ATOM 386 CB HIS B 5 -3.722 -6.686 7.158 1.00 0.00 C ATOM 387 CG HIS B 5 -5.083 -7.227 7.602 1.00 0.00 C ATOM 388 ND1 HIS B 5 -5.991 -6.531 8.198 1.00 0.00 N ATOM 389 CD2 HIS B 5 -5.629 -8.491 7.499 1.00 0.00 C ATOM 390 CE1 HIS B 5 -7.012 -7.286 8.453 1.00 0.00 C ATOM 391 NE2 HIS B 5 -6.830 -8.512 8.036 1.00 0.00 N ATOM 0 H HIS B 5 -4.190 -8.339 5.024 1.00 0.00 H new ATOM 0 HA HIS B 5 -4.099 -5.398 5.451 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -2.954 -7.417 7.410 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -3.501 -5.782 7.726 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -5.141 -9.340 7.043 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -7.907 -6.944 8.951 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -7.471 -9.302 8.110 1.00 0.00 H new ATOM 399 N LEU B 6 -1.452 -5.343 5.703 1.00 0.00 N ATOM 400 CA LEU B 6 0.017 -5.171 5.480 1.00 0.00 C ATOM 401 C LEU B 6 0.611 -5.003 6.893 1.00 0.00 C ATOM 402 O LEU B 6 0.169 -5.677 7.803 1.00 0.00 O ATOM 403 CB LEU B 6 0.203 -3.923 4.511 1.00 0.00 C ATOM 404 CG LEU B 6 -0.537 -4.220 3.123 1.00 0.00 C ATOM 405 CD1 LEU B 6 -0.530 -2.989 2.183 1.00 0.00 C ATOM 406 CD2 LEU B 6 0.216 -5.306 2.349 1.00 0.00 C ATOM 0 H LEU B 6 -1.883 -4.567 6.205 1.00 0.00 H new ATOM 0 HA LEU B 6 0.529 -6.001 4.993 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.209 -3.025 4.972 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.263 -3.736 4.339 1.00 0.00 H new ATOM 0 HG LEU B 6 -1.555 -4.508 3.384 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.043 -3.238 1.254 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -1.041 -2.158 2.668 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.499 -2.704 1.964 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -0.295 -5.501 1.406 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.233 -4.970 2.148 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.246 -6.220 2.941 1.00 0.00 H new ATOM 418 N CYS B 7 1.563 -4.119 6.996 1.00 0.00 N ATOM 419 CA CYS B 7 2.354 -3.714 8.226 1.00 0.00 C ATOM 420 C CYS B 7 3.854 -3.560 7.942 1.00 0.00 C ATOM 421 O CYS B 7 4.359 -2.454 7.948 1.00 0.00 O ATOM 422 CB CYS B 7 2.249 -4.744 9.424 1.00 0.00 C ATOM 423 SG CYS B 7 1.344 -4.119 10.860 1.00 0.00 S ATOM 0 H CYS B 7 1.866 -3.592 6.177 1.00 0.00 H new ATOM 0 HA CYS B 7 1.900 -2.763 8.504 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.761 -5.651 9.067 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.255 -5.025 9.736 1.00 0.00 H new ATOM 428 N GLY B 8 4.532 -4.651 7.709 1.00 0.00 N ATOM 429 CA GLY B 8 5.996 -4.568 7.430 1.00 0.00 C ATOM 430 C GLY B 8 6.427 -5.586 6.404 1.00 0.00 C ATOM 431 O GLY B 8 6.164 -6.761 6.561 1.00 0.00 O ATOM 0 H GLY B 8 4.139 -5.592 7.699 1.00 0.00 H new ATOM 0 HA2 GLY B 8 6.243 -3.567 7.076 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.552 -4.725 8.354 1.00 0.00 H new ATOM 435 N SER B 9 7.072 -5.060 5.392 1.00 0.00 N ATOM 436 CA SER B 9 7.613 -5.827 4.230 1.00 0.00 C ATOM 437 C SER B 9 6.452 -5.969 3.276 1.00 0.00 C ATOM 438 O SER B 9 6.574 -5.675 2.106 1.00 0.00 O ATOM 439 CB SER B 9 8.133 -7.238 4.649 1.00 0.00 C ATOM 440 OG SER B 9 8.770 -7.725 3.475 1.00 0.00 O ATOM 0 H SER B 9 7.255 -4.059 5.325 1.00 0.00 H new ATOM 0 HA SER B 9 8.465 -5.310 3.788 1.00 0.00 H new ATOM 0 HB2 SER B 9 8.829 -7.176 5.486 1.00 0.00 H new ATOM 0 HB3 SER B 9 7.317 -7.889 4.961 1.00 0.00 H new ATOM 0 HG SER B 9 9.134 -8.619 3.647 1.00 0.00 H new ATOM 446 N HIS B 10 5.356 -6.420 3.838 1.00 0.00 N ATOM 447 CA HIS B 10 4.117 -6.609 3.041 1.00 0.00 C ATOM 448 C HIS B 10 3.702 -5.256 2.531 1.00 0.00 C ATOM 449 O HIS B 10 3.247 -5.149 1.415 1.00 0.00 O ATOM 450 CB HIS B 10 2.949 -7.090 3.823 1.00 0.00 C ATOM 451 CG HIS B 10 3.196 -8.499 4.359 1.00 0.00 C ATOM 452 ND1 HIS B 10 3.631 -9.499 3.673 1.00 0.00 N ATOM 453 CD2 HIS B 10 3.016 -9.005 5.635 1.00 0.00 C ATOM 454 CE1 HIS B 10 3.720 -10.542 4.438 1.00 0.00 C ATOM 455 NE2 HIS B 10 3.349 -10.280 5.666 1.00 0.00 N ATOM 0 H HIS B 10 5.273 -6.666 4.824 1.00 0.00 H new ATOM 0 HA HIS B 10 4.357 -7.350 2.278 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.756 -6.410 4.652 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.059 -7.086 3.194 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.656 -8.438 6.481 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.059 -11.511 4.103 1.00 0.00 H new ATOM 0 HE2 HIS B 10 3.324 -10.916 6.463 1.00 0.00 H new ATOM 463 N LEU B 11 3.837 -4.262 3.375 1.00 0.00 N ATOM 464 CA LEU B 11 3.471 -2.877 2.950 1.00 0.00 C ATOM 465 C LEU B 11 4.212 -2.606 1.679 1.00 0.00 C ATOM 466 O LEU B 11 3.624 -2.230 0.700 1.00 0.00 O ATOM 467 CB LEU B 11 3.934 -1.823 3.940 1.00 0.00 C ATOM 468 CG LEU B 11 2.808 -1.266 4.757 1.00 0.00 C ATOM 469 CD1 LEU B 11 3.439 -0.216 5.704 1.00 0.00 C ATOM 470 CD2 LEU B 11 1.797 -0.557 3.801 1.00 0.00 C ATOM 0 H LEU B 11 4.182 -4.349 4.331 1.00 0.00 H new ATOM 0 HA LEU B 11 2.386 -2.823 2.860 1.00 0.00 H new ATOM 0 HB2 LEU B 11 4.680 -2.257 4.605 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.422 -1.012 3.400 1.00 0.00 H new ATOM 0 HG LEU B 11 2.285 -2.043 5.315 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.661 0.226 6.327 1.00 0.00 H new ATOM 0 HD12 LEU B 11 4.182 -0.699 6.339 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.918 0.565 5.114 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.972 -0.147 4.383 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.303 0.250 3.270 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.410 -1.278 3.081 1.00 0.00 H new ATOM 482 N VAL B 12 5.482 -2.850 1.813 1.00 0.00 N ATOM 483 CA VAL B 12 6.513 -2.679 0.744 1.00 0.00 C ATOM 484 C VAL B 12 6.363 -3.810 -0.303 1.00 0.00 C ATOM 485 O VAL B 12 7.210 -3.964 -1.159 1.00 0.00 O ATOM 486 CB VAL B 12 7.917 -2.740 1.444 1.00 0.00 C ATOM 487 CG1 VAL B 12 9.090 -2.350 0.516 1.00 0.00 C ATOM 488 CG2 VAL B 12 7.971 -1.913 2.759 1.00 0.00 C ATOM 0 H VAL B 12 5.878 -3.188 2.690 1.00 0.00 H new ATOM 0 HA VAL B 12 6.397 -1.729 0.223 1.00 0.00 H new ATOM 0 HB VAL B 12 8.046 -3.792 1.700 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.028 -2.415 1.068 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.122 -3.030 -0.335 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.949 -1.329 0.160 1.00 0.00 H new ATOM 0 HG21 VAL B 12 8.965 -1.993 3.198 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.753 -0.868 2.541 1.00 0.00 H new ATOM 0 HG23 VAL B 12 7.232 -2.298 3.462 1.00 0.00 H new ATOM 498 N GLU B 13 5.304 -4.576 -0.207 1.00 0.00 N ATOM 499 CA GLU B 13 5.050 -5.692 -1.145 1.00 0.00 C ATOM 500 C GLU B 13 3.813 -5.271 -1.924 1.00 0.00 C ATOM 501 O GLU B 13 3.651 -5.647 -3.065 1.00 0.00 O ATOM 502 CB GLU B 13 4.830 -6.957 -0.303 1.00 0.00 C ATOM 503 CG GLU B 13 4.986 -8.252 -1.102 1.00 0.00 C ATOM 504 CD GLU B 13 5.003 -9.405 -0.077 1.00 0.00 C ATOM 505 OE1 GLU B 13 6.009 -9.506 0.612 1.00 0.00 O ATOM 506 OE2 GLU B 13 4.009 -10.113 -0.027 1.00 0.00 O ATOM 0 H GLU B 13 4.587 -4.462 0.510 1.00 0.00 H new ATOM 0 HA GLU B 13 5.863 -5.906 -1.839 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.539 -6.962 0.525 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.831 -6.926 0.133 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.164 -8.373 -1.807 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.907 -8.239 -1.685 1.00 0.00 H new ATOM 513 N ALA B 14 2.989 -4.491 -1.264 1.00 0.00 N ATOM 514 CA ALA B 14 1.729 -3.981 -1.863 1.00 0.00 C ATOM 515 C ALA B 14 1.945 -2.527 -2.285 1.00 0.00 C ATOM 516 O ALA B 14 1.186 -1.965 -3.052 1.00 0.00 O ATOM 517 CB ALA B 14 0.605 -4.106 -0.794 1.00 0.00 C ATOM 0 H ALA B 14 3.150 -4.182 -0.305 1.00 0.00 H new ATOM 0 HA ALA B 14 1.440 -4.552 -2.745 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -0.334 -3.738 -1.208 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.490 -5.151 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.870 -3.517 0.084 1.00 0.00 H new ATOM 523 N LEU B 15 3.002 -1.974 -1.751 1.00 0.00 N ATOM 524 CA LEU B 15 3.395 -0.570 -2.032 1.00 0.00 C ATOM 525 C LEU B 15 4.459 -0.646 -3.125 1.00 0.00 C ATOM 526 O LEU B 15 4.607 0.269 -3.908 1.00 0.00 O ATOM 527 CB LEU B 15 3.913 0.033 -0.706 1.00 0.00 C ATOM 528 CG LEU B 15 4.530 1.426 -0.821 1.00 0.00 C ATOM 529 CD1 LEU B 15 3.576 2.395 -1.554 1.00 0.00 C ATOM 530 CD2 LEU B 15 4.731 1.978 0.603 1.00 0.00 C ATOM 0 H LEU B 15 3.628 -2.460 -1.109 1.00 0.00 H new ATOM 0 HA LEU B 15 2.585 0.069 -2.382 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.085 0.077 0.002 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.657 -0.643 -0.285 1.00 0.00 H new ATOM 0 HG LEU B 15 5.467 1.348 -1.373 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.039 3.379 -1.622 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.375 2.018 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU B 15 2.640 2.472 -1.001 1.00 0.00 H new ATOM 0 HD21 LEU B 15 5.171 2.974 0.548 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.768 2.034 1.111 1.00 0.00 H new ATOM 0 HD23 LEU B 15 5.396 1.317 1.159 1.00 0.00 H new ATOM 542 N TYR B 16 5.178 -1.740 -3.170 1.00 0.00 N ATOM 543 CA TYR B 16 6.224 -1.880 -4.224 1.00 0.00 C ATOM 544 C TYR B 16 5.503 -2.249 -5.523 1.00 0.00 C ATOM 545 O TYR B 16 5.895 -1.842 -6.598 1.00 0.00 O ATOM 546 CB TYR B 16 7.225 -2.996 -3.848 1.00 0.00 C ATOM 547 CG TYR B 16 8.031 -3.350 -5.108 1.00 0.00 C ATOM 548 CD1 TYR B 16 9.198 -2.687 -5.434 1.00 0.00 C ATOM 549 CD2 TYR B 16 7.557 -4.337 -5.959 1.00 0.00 C ATOM 550 CE1 TYR B 16 9.878 -3.005 -6.593 1.00 0.00 C ATOM 551 CE2 TYR B 16 8.238 -4.651 -7.113 1.00 0.00 C ATOM 552 CZ TYR B 16 9.403 -3.986 -7.438 1.00 0.00 C ATOM 553 OH TYR B 16 10.086 -4.290 -8.598 1.00 0.00 O ATOM 0 H TYR B 16 5.087 -2.530 -2.532 1.00 0.00 H new ATOM 0 HA TYR B 16 6.784 -0.951 -4.332 1.00 0.00 H new ATOM 0 HB2 TYR B 16 7.889 -2.661 -3.052 1.00 0.00 H new ATOM 0 HB3 TYR B 16 6.696 -3.873 -3.474 1.00 0.00 H new ATOM 0 HD1 TYR B 16 9.580 -1.917 -4.780 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.646 -4.863 -5.714 1.00 0.00 H new ATOM 0 HE1 TYR B 16 10.790 -2.481 -6.840 1.00 0.00 H new ATOM 0 HE2 TYR B 16 7.859 -5.422 -7.768 1.00 0.00 H new ATOM 0 HH TYR B 16 9.616 -5.004 -9.077 1.00 0.00 H new ATOM 563 N LEU B 17 4.465 -3.017 -5.360 1.00 0.00 N ATOM 564 CA LEU B 17 3.639 -3.480 -6.501 1.00 0.00 C ATOM 565 C LEU B 17 2.914 -2.260 -7.121 1.00 0.00 C ATOM 566 O LEU B 17 2.453 -2.326 -8.244 1.00 0.00 O ATOM 567 CB LEU B 17 2.654 -4.512 -5.935 1.00 0.00 C ATOM 568 CG LEU B 17 2.289 -5.623 -6.965 1.00 0.00 C ATOM 569 CD1 LEU B 17 1.311 -6.606 -6.317 1.00 0.00 C ATOM 570 CD2 LEU B 17 1.674 -5.082 -8.262 1.00 0.00 C ATOM 0 H LEU B 17 4.147 -3.353 -4.451 1.00 0.00 H new ATOM 0 HA LEU B 17 4.232 -3.939 -7.292 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.087 -4.973 -5.048 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.744 -4.003 -5.618 1.00 0.00 H new ATOM 0 HG LEU B 17 3.222 -6.113 -7.242 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.051 -7.386 -7.033 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.776 -7.058 -5.441 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.408 -6.075 -6.015 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.446 -5.912 -8.930 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.757 -4.539 -8.031 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.381 -4.409 -8.747 1.00 0.00 H new ATOM 582 N VAL B 18 2.836 -1.170 -6.383 1.00 0.00 N ATOM 583 CA VAL B 18 2.139 0.050 -6.908 1.00 0.00 C ATOM 584 C VAL B 18 3.054 1.226 -7.318 1.00 0.00 C ATOM 585 O VAL B 18 2.858 1.832 -8.353 1.00 0.00 O ATOM 586 CB VAL B 18 1.118 0.494 -5.817 1.00 0.00 C ATOM 587 CG1 VAL B 18 1.678 1.501 -4.801 1.00 0.00 C ATOM 588 CG2 VAL B 18 -0.152 1.065 -6.486 1.00 0.00 C ATOM 0 H VAL B 18 3.224 -1.076 -5.444 1.00 0.00 H new ATOM 0 HA VAL B 18 1.659 -0.228 -7.846 1.00 0.00 H new ATOM 0 HB VAL B 18 0.879 -0.403 -5.246 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.904 1.757 -4.078 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.528 1.059 -4.281 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.000 2.403 -5.322 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.861 1.373 -5.717 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.115 1.926 -7.099 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.608 0.300 -7.114 1.00 0.00 H new ATOM 598 N CYS B 19 4.020 1.503 -6.481 1.00 0.00 N ATOM 599 CA CYS B 19 5.004 2.619 -6.724 1.00 0.00 C ATOM 600 C CYS B 19 6.352 1.926 -6.844 1.00 0.00 C ATOM 601 O CYS B 19 7.336 2.222 -6.198 1.00 0.00 O ATOM 602 CB CYS B 19 5.007 3.616 -5.541 1.00 0.00 C ATOM 603 SG CYS B 19 3.512 4.470 -5.016 1.00 0.00 S ATOM 0 H CYS B 19 4.178 0.991 -5.613 1.00 0.00 H new ATOM 0 HA CYS B 19 4.756 3.198 -7.613 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.382 3.074 -4.673 1.00 0.00 H new ATOM 0 HB3 CYS B 19 5.742 4.385 -5.778 1.00 0.00 H new ATOM 608 N GLY B 20 6.314 0.993 -7.751 1.00 0.00 N ATOM 609 CA GLY B 20 7.496 0.157 -8.051 1.00 0.00 C ATOM 610 C GLY B 20 8.362 0.724 -9.169 1.00 0.00 C ATOM 611 O GLY B 20 8.105 0.484 -10.332 1.00 0.00 O ATOM 0 H GLY B 20 5.489 0.773 -8.309 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.099 0.054 -7.149 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.165 -0.844 -8.328 1.00 0.00 H new ATOM 615 N GLU B 21 9.349 1.460 -8.709 1.00 0.00 N ATOM 616 CA GLU B 21 10.407 2.182 -9.501 1.00 0.00 C ATOM 617 C GLU B 21 10.185 3.661 -9.285 1.00 0.00 C ATOM 618 O GLU B 21 11.133 4.422 -9.249 1.00 0.00 O ATOM 619 CB GLU B 21 10.362 1.907 -11.056 1.00 0.00 C ATOM 620 CG GLU B 21 10.905 0.478 -11.360 1.00 0.00 C ATOM 621 CD GLU B 21 12.313 0.306 -10.741 1.00 0.00 C ATOM 622 OE1 GLU B 21 13.219 0.959 -11.235 1.00 0.00 O ATOM 623 OE2 GLU B 21 12.400 -0.466 -9.796 1.00 0.00 O ATOM 0 H GLU B 21 9.472 1.601 -7.706 1.00 0.00 H new ATOM 0 HA GLU B 21 11.376 1.823 -9.153 1.00 0.00 H new ATOM 0 HB2 GLU B 21 9.339 2.002 -11.421 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.959 2.652 -11.583 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.226 -0.272 -10.955 1.00 0.00 H new ATOM 0 HG3 GLU B 21 10.950 0.318 -12.437 1.00 0.00 H new ATOM 630 N ARG B 22 8.932 4.019 -9.152 1.00 0.00 N ATOM 631 CA ARG B 22 8.583 5.453 -8.920 1.00 0.00 C ATOM 632 C ARG B 22 9.265 5.856 -7.603 1.00 0.00 C ATOM 633 O ARG B 22 9.857 6.909 -7.479 1.00 0.00 O ATOM 634 CB ARG B 22 7.045 5.601 -8.807 1.00 0.00 C ATOM 635 CG ARG B 22 6.402 5.686 -10.221 1.00 0.00 C ATOM 636 CD ARG B 22 6.412 4.326 -10.966 1.00 0.00 C ATOM 637 NE ARG B 22 5.906 4.580 -12.355 1.00 0.00 N ATOM 638 CZ ARG B 22 6.693 4.490 -13.397 1.00 0.00 C ATOM 639 NH1 ARG B 22 7.967 4.740 -13.273 1.00 0.00 N ATOM 640 NH2 ARG B 22 6.174 4.140 -14.542 1.00 0.00 N ATOM 0 H ARG B 22 8.137 3.381 -9.194 1.00 0.00 H new ATOM 0 HA ARG B 22 8.917 6.090 -9.739 1.00 0.00 H new ATOM 0 HB2 ARG B 22 6.631 4.752 -8.263 1.00 0.00 H new ATOM 0 HB3 ARG B 22 6.801 6.496 -8.235 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.374 6.037 -10.128 1.00 0.00 H new ATOM 0 HG3 ARG B 22 6.939 6.425 -10.816 1.00 0.00 H new ATOM 0 HD2 ARG B 22 7.419 3.909 -10.993 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.780 3.601 -10.453 1.00 0.00 H new ATOM 0 HE ARG B 22 4.926 4.829 -12.491 1.00 0.00 H new ATOM 0 HH11 ARG B 22 8.349 5.005 -12.365 1.00 0.00 H new ATOM 0 HH12 ARG B 22 8.582 4.670 -14.084 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.175 3.944 -14.611 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.767 4.063 -15.368 1.00 0.00 H new ATOM 654 N GLY B 23 9.124 4.954 -6.669 1.00 0.00 N ATOM 655 CA GLY B 23 9.688 5.078 -5.297 1.00 0.00 C ATOM 656 C GLY B 23 8.606 5.422 -4.293 1.00 0.00 C ATOM 657 O GLY B 23 7.623 6.056 -4.619 1.00 0.00 O ATOM 0 H GLY B 23 8.609 4.086 -6.815 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.169 4.142 -5.012 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.458 5.849 -5.285 1.00 0.00 H new ATOM 661 N PHE B 24 8.857 4.971 -3.098 1.00 0.00 N ATOM 662 CA PHE B 24 7.930 5.198 -1.959 1.00 0.00 C ATOM 663 C PHE B 24 8.715 5.359 -0.642 1.00 0.00 C ATOM 664 O PHE B 24 9.929 5.303 -0.612 1.00 0.00 O ATOM 665 CB PHE B 24 6.934 4.002 -1.886 1.00 0.00 C ATOM 666 CG PHE B 24 7.653 2.654 -1.936 1.00 0.00 C ATOM 667 CD1 PHE B 24 8.335 2.203 -0.825 1.00 0.00 C ATOM 668 CD2 PHE B 24 7.629 1.881 -3.088 1.00 0.00 C ATOM 669 CE1 PHE B 24 8.987 1.000 -0.851 1.00 0.00 C ATOM 670 CE2 PHE B 24 8.290 0.668 -3.105 1.00 0.00 C ATOM 671 CZ PHE B 24 8.966 0.228 -1.990 1.00 0.00 C ATOM 0 H PHE B 24 9.693 4.438 -2.858 1.00 0.00 H new ATOM 0 HA PHE B 24 7.371 6.121 -2.111 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.354 4.069 -0.966 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.228 4.067 -2.714 1.00 0.00 H new ATOM 0 HD1 PHE B 24 8.355 2.804 0.072 1.00 0.00 H new ATOM 0 HD2 PHE B 24 7.098 2.225 -3.964 1.00 0.00 H new ATOM 0 HE1 PHE B 24 9.519 0.656 0.024 1.00 0.00 H new ATOM 0 HE2 PHE B 24 8.276 0.062 -3.999 1.00 0.00 H new ATOM 0 HZ PHE B 24 9.479 -0.722 -2.009 1.00 0.00 H new ATOM 681 N PHE B 25 7.959 5.556 0.399 1.00 0.00 N ATOM 682 CA PHE B 25 8.498 5.746 1.779 1.00 0.00 C ATOM 683 C PHE B 25 7.789 4.825 2.783 1.00 0.00 C ATOM 684 O PHE B 25 6.880 4.085 2.461 1.00 0.00 O ATOM 685 CB PHE B 25 8.313 7.246 2.115 1.00 0.00 C ATOM 686 CG PHE B 25 6.906 7.720 1.712 1.00 0.00 C ATOM 687 CD1 PHE B 25 5.803 7.389 2.475 1.00 0.00 C ATOM 688 CD2 PHE B 25 6.735 8.480 0.568 1.00 0.00 C ATOM 689 CE1 PHE B 25 4.549 7.809 2.101 1.00 0.00 C ATOM 690 CE2 PHE B 25 5.478 8.901 0.194 1.00 0.00 C ATOM 691 CZ PHE B 25 4.384 8.565 0.963 1.00 0.00 C ATOM 0 H PHE B 25 6.941 5.595 0.349 1.00 0.00 H new ATOM 0 HA PHE B 25 9.552 5.475 1.839 1.00 0.00 H new ATOM 0 HB2 PHE B 25 8.465 7.407 3.182 1.00 0.00 H new ATOM 0 HB3 PHE B 25 9.065 7.837 1.593 1.00 0.00 H new ATOM 0 HD1 PHE B 25 5.927 6.797 3.370 1.00 0.00 H new ATOM 0 HD2 PHE B 25 7.591 8.744 -0.034 1.00 0.00 H new ATOM 0 HE1 PHE B 25 3.691 7.545 2.702 1.00 0.00 H new ATOM 0 HE2 PHE B 25 5.350 9.493 -0.700 1.00 0.00 H new ATOM 0 HZ PHE B 25 3.398 8.895 0.672 1.00 0.00 H new TER 701 PHE B 25