USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0899 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= -0.0569 (180deg=-0.17) USER MOD Single : A 28 SER OG : rot 65:sc= 0.197 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 33:sc= 0.119 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.354 8.755 8.101 1.00 0.00 N ATOM 47 CA CYS A 4 8.373 7.707 7.719 1.00 0.00 C ATOM 48 C CYS A 4 7.540 7.251 8.955 1.00 0.00 C ATOM 49 O CYS A 4 7.744 7.665 10.103 1.00 0.00 O ATOM 50 CB CYS A 4 9.076 6.506 7.083 1.00 0.00 C ATOM 51 SG CYS A 4 10.471 5.650 7.833 1.00 0.00 S ATOM 0 HA CYS A 4 7.694 8.138 6.983 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.306 5.752 6.921 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.412 6.834 6.099 1.00 0.00 H new ATOM 56 N ILE A 5 6.577 6.350 8.636 1.00 0.00 N ATOM 57 CA ILE A 5 5.809 5.623 9.713 1.00 0.00 C ATOM 58 C ILE A 5 6.329 4.165 9.677 1.00 0.00 C ATOM 59 O ILE A 5 5.842 3.344 8.900 1.00 0.00 O ATOM 60 CB ILE A 5 4.237 5.629 9.532 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.710 7.026 9.154 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.541 5.171 10.848 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.260 7.040 8.703 1.00 0.00 C ATOM 0 H ILE A 5 6.310 6.106 7.682 1.00 0.00 H new ATOM 0 HA ILE A 5 5.975 6.132 10.663 1.00 0.00 H new ATOM 0 HB ILE A 5 4.005 4.938 8.722 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.819 7.688 10.013 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.331 7.434 8.357 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.460 5.180 10.710 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.867 4.162 11.100 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.809 5.851 11.657 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.966 8.060 8.455 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.146 6.406 7.824 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.626 6.664 9.506 1.00 0.00 H new ATOM 75 N ALA A 6 7.273 3.793 10.562 1.00 0.00 N ATOM 76 CA ALA A 6 7.771 2.367 10.609 1.00 0.00 C ATOM 77 C ALA A 6 6.716 1.265 11.065 1.00 0.00 C ATOM 78 O ALA A 6 6.965 0.065 10.946 1.00 0.00 O ATOM 79 CB ALA A 6 8.958 2.344 11.588 1.00 0.00 C ATOM 0 H ALA A 6 7.706 4.420 11.240 1.00 0.00 H new ATOM 0 HA ALA A 6 8.025 2.095 9.584 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.354 1.331 11.656 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.738 3.015 11.229 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.624 2.670 12.573 1.00 0.00 H new ATOM 85 N GLU A 7 5.561 1.759 11.525 1.00 0.00 N ATOM 86 CA GLU A 7 4.245 1.136 11.821 1.00 0.00 C ATOM 87 C GLU A 7 4.100 -0.365 12.287 1.00 0.00 C ATOM 88 O GLU A 7 4.899 -1.289 12.129 1.00 0.00 O ATOM 89 CB GLU A 7 3.448 1.292 10.464 1.00 0.00 C ATOM 90 CG GLU A 7 3.501 0.200 9.344 1.00 0.00 C ATOM 91 CD GLU A 7 4.853 -0.187 8.733 1.00 0.00 C ATOM 92 OE1 GLU A 7 5.584 0.595 8.128 1.00 0.00 O ATOM 93 OE2 GLU A 7 5.151 -1.510 8.938 1.00 0.00 O ATOM 0 H GLU A 7 5.512 2.757 11.732 1.00 0.00 H new ATOM 0 HA GLU A 7 3.903 1.647 12.721 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.398 1.421 10.728 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.780 2.226 10.010 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.054 -0.707 9.750 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.858 0.535 8.530 1.00 0.00 H new ATOM 101 N ASP A 8 2.863 -0.461 12.785 1.00 0.00 N ATOM 102 CA ASP A 8 2.035 -1.640 13.119 1.00 0.00 C ATOM 103 C ASP A 8 0.964 -0.893 13.924 1.00 0.00 C ATOM 104 O ASP A 8 1.065 -0.491 15.090 1.00 0.00 O ATOM 105 CB ASP A 8 2.608 -2.765 13.943 1.00 0.00 C ATOM 106 CG ASP A 8 1.604 -3.845 14.398 1.00 0.00 C ATOM 107 OD1 ASP A 8 1.289 -4.024 15.575 1.00 0.00 O ATOM 108 OD2 ASP A 8 1.106 -4.572 13.346 1.00 0.00 O ATOM 0 H ASP A 8 2.347 0.394 12.992 1.00 0.00 H new ATOM 0 HA ASP A 8 1.779 -2.209 12.225 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.395 -3.249 13.365 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.079 -2.338 14.828 1.00 0.00 H new ATOM 114 N TYR A 9 -0.062 -0.731 13.116 1.00 0.00 N ATOM 115 CA TYR A 9 -1.245 0.156 13.362 1.00 0.00 C ATOM 116 C TYR A 9 -0.768 1.590 13.798 1.00 0.00 C ATOM 117 O TYR A 9 -1.277 2.177 14.757 1.00 0.00 O ATOM 118 CB TYR A 9 -2.159 -0.590 14.396 1.00 0.00 C ATOM 119 CG TYR A 9 -2.486 -2.074 14.051 1.00 0.00 C ATOM 120 CD1 TYR A 9 -3.101 -2.385 12.832 1.00 0.00 C ATOM 121 CD2 TYR A 9 -1.959 -3.115 14.831 1.00 0.00 C ATOM 122 CE1 TYR A 9 -3.268 -3.710 12.440 1.00 0.00 C ATOM 123 CE2 TYR A 9 -2.132 -4.441 14.440 1.00 0.00 C ATOM 124 CZ TYR A 9 -2.793 -4.738 13.250 1.00 0.00 C ATOM 125 OH TYR A 9 -2.923 -6.042 12.847 1.00 0.00 O ATOM 0 H TYR A 9 -0.125 -1.222 12.224 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.837 0.337 12.465 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.674 -0.560 15.372 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.096 -0.041 14.489 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.449 -1.589 12.190 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.418 -2.887 15.737 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.765 -3.940 11.509 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.753 -5.240 15.060 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.539 -6.634 13.527 1.00 0.00 H new ATOM 135 N GLY A 10 0.215 2.133 13.024 1.00 0.00 N ATOM 136 CA GLY A 10 0.778 3.491 13.227 1.00 0.00 C ATOM 137 C GLY A 10 -0.256 4.602 13.040 1.00 0.00 C ATOM 138 O GLY A 10 -1.377 4.359 12.598 1.00 0.00 O ATOM 0 H GLY A 10 0.637 1.635 12.240 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.197 3.558 14.231 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.600 3.646 12.528 1.00 0.00 H new ATOM 142 N LYS A 11 0.131 5.826 13.383 1.00 0.00 N ATOM 143 CA LYS A 11 -0.703 7.016 13.037 1.00 0.00 C ATOM 144 C LYS A 11 -0.179 7.559 11.682 1.00 0.00 C ATOM 145 O LYS A 11 1.014 7.816 11.487 1.00 0.00 O ATOM 146 CB LYS A 11 -0.625 8.159 14.071 1.00 0.00 C ATOM 147 CG LYS A 11 -0.977 7.844 15.547 1.00 0.00 C ATOM 148 CD LYS A 11 -2.467 7.961 15.946 1.00 0.00 C ATOM 149 CE LYS A 11 -3.414 6.905 15.341 1.00 0.00 C ATOM 150 NZ LYS A 11 -4.772 7.005 15.904 1.00 0.00 N ATOM 0 H LYS A 11 0.992 6.038 13.888 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.744 6.693 13.006 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.389 8.557 14.050 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.288 8.956 13.735 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.644 6.830 15.767 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.400 8.514 16.185 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.537 7.903 17.032 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.824 8.949 15.655 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.458 7.033 14.259 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.015 5.908 15.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.380 6.280 15.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.733 6.858 16.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.162 7.948 15.703 1.00 0.00 H new ATOM 163 N CYS A 12 -1.143 7.731 10.791 1.00 0.00 N ATOM 164 CA CYS A 12 -0.932 8.283 9.429 1.00 0.00 C ATOM 165 C CYS A 12 -1.999 9.347 9.097 1.00 0.00 C ATOM 166 O CYS A 12 -2.938 9.610 9.860 1.00 0.00 O ATOM 167 CB CYS A 12 -1.022 7.127 8.398 1.00 0.00 C ATOM 168 SG CYS A 12 -2.674 6.438 8.277 1.00 0.00 S ATOM 0 H CYS A 12 -2.116 7.492 10.981 1.00 0.00 H new ATOM 0 HA CYS A 12 0.050 8.754 9.387 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.712 7.493 7.419 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.323 6.339 8.679 1.00 0.00 H new ATOM 173 N THR A 13 -1.836 9.955 7.909 1.00 0.00 N ATOM 174 CA THR A 13 -2.912 10.828 7.347 1.00 0.00 C ATOM 175 C THR A 13 -2.902 10.596 5.806 1.00 0.00 C ATOM 176 O THR A 13 -1.882 10.320 5.159 1.00 0.00 O ATOM 177 CB THR A 13 -2.740 12.376 7.698 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.244 13.130 6.599 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.749 12.739 8.828 1.00 0.00 C ATOM 0 H THR A 13 -1.003 9.871 7.326 1.00 0.00 H new ATOM 0 HA THR A 13 -3.867 10.557 7.797 1.00 0.00 H new ATOM 0 HB THR A 13 -3.760 12.613 8.001 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.157 14.070 6.860 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.730 13.821 8.962 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.066 12.264 9.756 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.751 12.389 8.563 1.00 0.00 H new ATOM 187 N TRP A 14 -4.094 10.822 5.235 1.00 0.00 N ATOM 188 CA TRP A 14 -4.286 10.892 3.760 1.00 0.00 C ATOM 189 C TRP A 14 -3.932 12.358 3.357 1.00 0.00 C ATOM 190 O TRP A 14 -4.695 13.303 3.588 1.00 0.00 O ATOM 191 CB TRP A 14 -5.740 10.511 3.380 1.00 0.00 C ATOM 192 CG TRP A 14 -6.230 9.086 3.724 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.473 7.926 4.062 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.558 8.687 3.800 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.308 6.833 4.341 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.591 7.320 4.171 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.768 9.405 3.605 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.832 6.661 4.347 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.978 8.734 3.788 1.00 0.00 C ATOM 200 CH2 TRP A 14 -10.010 7.383 4.153 1.00 0.00 C ATOM 0 H TRP A 14 -4.952 10.962 5.768 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.650 10.185 3.227 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.409 11.221 3.866 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.852 10.652 2.305 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.394 7.893 4.099 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -6.030 5.889 4.610 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.752 10.447 3.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.866 5.618 4.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.907 9.267 3.645 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.962 6.891 4.287 1.00 0.00 H new ATOM 211 N GLY A 15 -2.716 12.508 2.811 1.00 0.00 N ATOM 212 CA GLY A 15 -2.062 13.825 2.598 1.00 0.00 C ATOM 213 C GLY A 15 -1.151 14.117 3.820 1.00 0.00 C ATOM 214 O GLY A 15 -1.426 15.026 4.608 1.00 0.00 O ATOM 0 H GLY A 15 -2.148 11.720 2.500 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.475 13.814 1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.812 14.608 2.487 1.00 0.00 H new ATOM 218 N GLY A 16 -0.093 13.305 3.959 1.00 0.00 N ATOM 219 CA GLY A 16 0.755 13.246 5.168 1.00 0.00 C ATOM 220 C GLY A 16 1.901 12.247 4.973 1.00 0.00 C ATOM 221 O GLY A 16 2.357 11.953 3.860 1.00 0.00 O ATOM 0 H GLY A 16 0.205 12.660 3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.160 14.235 5.384 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.152 12.954 6.028 1.00 0.00 H new ATOM 225 N THR A 17 2.337 11.706 6.116 1.00 0.00 N ATOM 226 CA THR A 17 3.285 10.552 6.129 1.00 0.00 C ATOM 227 C THR A 17 2.435 9.252 5.884 1.00 0.00 C ATOM 228 O THR A 17 1.297 9.078 6.362 1.00 0.00 O ATOM 229 CB THR A 17 4.076 10.407 7.489 1.00 0.00 C ATOM 230 OG1 THR A 17 4.350 11.684 8.061 1.00 0.00 O ATOM 231 CG2 THR A 17 5.443 9.717 7.277 1.00 0.00 C ATOM 0 H THR A 17 2.061 12.034 7.042 1.00 0.00 H new ATOM 0 HA THR A 17 4.035 10.714 5.355 1.00 0.00 H new ATOM 0 HB THR A 17 3.442 9.811 8.146 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.839 11.567 8.902 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.961 9.633 8.233 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.288 8.722 6.860 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.046 10.309 6.588 1.00 0.00 H new ATOM 239 N LYS A 18 3.092 8.366 5.120 1.00 0.00 N ATOM 240 CA LYS A 18 2.667 6.959 4.901 1.00 0.00 C ATOM 241 C LYS A 18 3.788 6.064 5.506 1.00 0.00 C ATOM 242 O LYS A 18 4.832 6.475 6.045 1.00 0.00 O ATOM 243 CB LYS A 18 2.429 6.649 3.389 1.00 0.00 C ATOM 244 CG LYS A 18 1.615 7.640 2.524 1.00 0.00 C ATOM 245 CD LYS A 18 0.149 7.827 2.983 1.00 0.00 C ATOM 246 CE LYS A 18 -0.693 8.768 2.100 1.00 0.00 C ATOM 247 NZ LYS A 18 -0.255 10.175 2.169 1.00 0.00 N ATOM 0 H LYS A 18 3.951 8.604 4.624 1.00 0.00 H new ATOM 0 HA LYS A 18 1.710 6.765 5.385 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.407 6.536 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.933 5.680 3.329 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.114 8.609 2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.619 7.291 1.491 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.335 6.851 3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.149 8.213 4.002 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.641 8.428 1.066 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.738 8.704 2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.755 10.730 1.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.471 10.560 3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.770 10.228 2.000 1.00 0.00 H new ATOM 260 N CYS A 19 3.512 4.767 5.416 1.00 0.00 N ATOM 261 CA CYS A 19 4.327 3.760 6.139 1.00 0.00 C ATOM 262 C CYS A 19 5.650 3.517 5.348 1.00 0.00 C ATOM 263 O CYS A 19 5.757 3.589 4.119 1.00 0.00 O ATOM 264 CB CYS A 19 3.422 2.547 6.368 1.00 0.00 C ATOM 265 SG CYS A 19 2.443 2.984 7.797 1.00 0.00 S ATOM 0 H CYS A 19 2.747 4.379 4.863 1.00 0.00 H new ATOM 0 HA CYS A 19 4.669 4.075 7.125 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.792 2.352 5.500 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.006 1.644 6.548 1.00 0.00 H new ATOM 270 N CYS A 20 6.674 3.352 6.203 1.00 0.00 N ATOM 271 CA CYS A 20 8.111 3.444 5.864 1.00 0.00 C ATOM 272 C CYS A 20 8.601 2.583 4.663 1.00 0.00 C ATOM 273 O CYS A 20 9.310 3.122 3.808 1.00 0.00 O ATOM 274 CB CYS A 20 8.945 3.026 7.091 1.00 0.00 C ATOM 275 SG CYS A 20 10.567 3.828 6.939 1.00 0.00 S ATOM 0 H CYS A 20 6.521 3.142 7.189 1.00 0.00 H new ATOM 0 HA CYS A 20 8.247 4.484 5.566 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.451 3.330 8.014 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.054 1.942 7.130 1.00 0.00 H new ATOM 280 N ARG A 21 8.258 1.285 4.615 1.00 0.00 N ATOM 281 CA ARG A 21 8.724 0.351 3.536 1.00 0.00 C ATOM 282 C ARG A 21 7.762 0.281 2.299 1.00 0.00 C ATOM 283 O ARG A 21 7.547 -0.759 1.669 1.00 0.00 O ATOM 284 CB ARG A 21 8.907 -1.026 4.253 1.00 0.00 C ATOM 285 CG ARG A 21 9.721 -2.112 3.508 1.00 0.00 C ATOM 286 CD ARG A 21 11.207 -1.763 3.293 1.00 0.00 C ATOM 287 NE ARG A 21 11.923 -2.894 2.622 1.00 0.00 N ATOM 288 CZ ARG A 21 13.138 -3.009 2.253 1.00 0.00 C ATOM 289 NH1 ARG A 21 14.043 -2.050 2.425 1.00 0.00 N ATOM 290 NH2 ARG A 21 13.516 -4.133 1.672 1.00 0.00 N ATOM 0 H ARG A 21 7.656 0.841 5.309 1.00 0.00 H new ATOM 0 HA ARG A 21 9.654 0.701 3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.388 -0.844 5.214 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.917 -1.431 4.463 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.657 -3.044 4.069 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.259 -2.292 2.537 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.290 -0.862 2.686 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.677 -1.546 4.252 1.00 0.00 H new ATOM 0 HE ARG A 21 11.341 -3.709 2.428 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.777 -1.172 2.871 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.003 -2.193 2.111 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.841 -4.884 1.528 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.482 -4.250 1.368 1.00 0.00 H new ATOM 303 N GLY A 22 7.210 1.451 1.969 1.00 0.00 N ATOM 304 CA GLY A 22 6.220 1.646 0.879 1.00 0.00 C ATOM 305 C GLY A 22 4.875 0.932 1.084 1.00 0.00 C ATOM 306 O GLY A 22 4.459 0.100 0.274 1.00 0.00 O ATOM 0 H GLY A 22 7.437 2.317 2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.033 2.714 0.766 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.659 1.298 -0.056 1.00 0.00 H new ATOM 310 N ARG A 23 4.250 1.289 2.204 1.00 0.00 N ATOM 311 CA ARG A 23 3.065 0.578 2.740 1.00 0.00 C ATOM 312 C ARG A 23 1.844 1.564 2.893 1.00 0.00 C ATOM 313 O ARG A 23 2.044 2.738 3.253 1.00 0.00 O ATOM 314 CB ARG A 23 3.458 -0.036 4.113 1.00 0.00 C ATOM 315 CG ARG A 23 4.445 -1.221 4.177 1.00 0.00 C ATOM 316 CD ARG A 23 3.984 -2.557 3.562 1.00 0.00 C ATOM 317 NE ARG A 23 4.196 -2.597 2.080 1.00 0.00 N ATOM 318 CZ ARG A 23 4.256 -3.575 1.265 1.00 0.00 C ATOM 319 NH1 ARG A 23 4.133 -4.844 1.643 1.00 0.00 N ATOM 320 NH2 ARG A 23 4.449 -3.316 -0.015 1.00 0.00 N ATOM 0 H ARG A 23 4.543 2.081 2.776 1.00 0.00 H new ATOM 0 HA ARG A 23 2.756 -0.210 2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.877 0.767 4.719 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.537 -0.355 4.600 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.367 -0.920 3.679 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.692 -1.399 5.224 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.529 -3.378 4.028 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.927 -2.711 3.781 1.00 0.00 H new ATOM 0 HE ARG A 23 4.313 -1.681 1.647 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.983 -5.071 2.626 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.189 -5.590 0.950 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.546 -2.351 -0.331 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.501 -4.081 -0.688 1.00 0.00 H new ATOM 333 N PRO A 24 0.566 1.124 2.651 1.00 0.00 N ATOM 334 CA PRO A 24 -0.618 2.024 2.620 1.00 0.00 C ATOM 335 C PRO A 24 -1.207 2.378 4.027 1.00 0.00 C ATOM 336 O PRO A 24 -0.717 1.952 5.078 1.00 0.00 O ATOM 337 CB PRO A 24 -1.592 1.222 1.723 1.00 0.00 C ATOM 338 CG PRO A 24 -1.268 -0.248 1.980 1.00 0.00 C ATOM 339 CD PRO A 24 0.243 -0.239 2.177 1.00 0.00 C ATOM 0 HA PRO A 24 -0.386 3.020 2.243 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.629 1.445 1.973 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.456 1.476 0.672 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.787 -0.627 2.860 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.561 -0.878 1.141 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.549 -0.991 2.904 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.763 -0.465 1.246 1.00 0.00 H new ATOM 347 N CYS A 25 -2.264 3.209 3.992 1.00 0.00 N ATOM 348 CA CYS A 25 -2.924 3.787 5.192 1.00 0.00 C ATOM 349 C CYS A 25 -4.452 3.879 4.899 1.00 0.00 C ATOM 350 O CYS A 25 -4.904 4.159 3.783 1.00 0.00 O ATOM 351 CB CYS A 25 -2.253 5.157 5.491 1.00 0.00 C ATOM 352 SG CYS A 25 -3.289 6.333 6.379 1.00 0.00 S ATOM 0 H CYS A 25 -2.696 3.507 3.117 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.807 3.173 6.085 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.347 4.982 6.072 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.944 5.607 4.548 1.00 0.00 H new ATOM 357 N ARG A 26 -5.239 3.602 5.951 1.00 0.00 N ATOM 358 CA ARG A 26 -6.723 3.538 5.917 1.00 0.00 C ATOM 359 C ARG A 26 -7.181 3.991 7.327 1.00 0.00 C ATOM 360 O ARG A 26 -6.613 3.548 8.338 1.00 0.00 O ATOM 361 CB ARG A 26 -7.204 2.100 5.584 1.00 0.00 C ATOM 362 CG ARG A 26 -8.726 1.943 5.357 1.00 0.00 C ATOM 363 CD ARG A 26 -9.166 0.509 4.999 1.00 0.00 C ATOM 364 NE ARG A 26 -9.006 -0.437 6.134 1.00 0.00 N ATOM 365 CZ ARG A 26 -9.119 -1.776 6.040 1.00 0.00 C ATOM 366 NH1 ARG A 26 -9.404 -2.421 4.911 1.00 0.00 N ATOM 367 NH2 ARG A 26 -8.936 -2.492 7.134 1.00 0.00 N ATOM 0 H ARG A 26 -4.858 3.410 6.877 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.148 4.176 5.142 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.684 1.760 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.905 1.438 6.397 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.251 2.258 6.259 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.034 2.616 4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.210 0.521 4.685 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.581 0.155 4.150 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.795 -0.044 7.051 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.551 -1.898 4.048 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.475 -3.439 4.909 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.716 -2.029 8.016 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.014 -3.508 7.097 1.00 0.00 H new ATOM 380 N CYS A 27 -8.192 4.883 7.438 1.00 0.00 N ATOM 381 CA CYS A 27 -8.465 5.512 8.755 1.00 0.00 C ATOM 382 C CYS A 27 -9.135 4.551 9.794 1.00 0.00 C ATOM 383 O CYS A 27 -9.652 3.466 9.513 1.00 0.00 O ATOM 384 CB CYS A 27 -9.422 6.742 8.610 1.00 0.00 C ATOM 385 SG CYS A 27 -8.706 8.344 8.200 1.00 0.00 S ATOM 0 H CYS A 27 -8.805 5.174 6.676 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.479 5.802 9.119 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -10.157 6.501 7.842 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.965 6.852 9.549 1.00 0.00 H new ATOM 390 N SER A 28 -9.051 5.061 11.039 1.00 0.00 N ATOM 391 CA SER A 28 -9.590 4.454 12.279 1.00 0.00 C ATOM 392 C SER A 28 -11.152 4.326 12.289 1.00 0.00 C ATOM 393 O SER A 28 -11.853 4.388 11.273 1.00 0.00 O ATOM 394 CB SER A 28 -9.007 5.378 13.403 1.00 0.00 C ATOM 395 OG SER A 28 -8.988 4.703 14.654 1.00 0.00 O ATOM 0 H SER A 28 -8.584 5.950 11.219 1.00 0.00 H new ATOM 0 HA SER A 28 -9.294 3.413 12.407 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.996 5.688 13.137 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.608 6.284 13.483 1.00 0.00 H new ATOM 0 HG SER A 28 -8.369 3.945 14.607 1.00 0.00 H new ATOM 401 N MET A 29 -11.654 4.079 13.498 1.00 0.00 N ATOM 402 CA MET A 29 -13.079 3.739 13.797 1.00 0.00 C ATOM 403 C MET A 29 -14.097 4.882 13.512 1.00 0.00 C ATOM 404 O MET A 29 -15.170 4.645 12.951 1.00 0.00 O ATOM 405 CB MET A 29 -13.113 3.337 15.301 1.00 0.00 C ATOM 406 CG MET A 29 -12.776 4.333 16.435 1.00 0.00 C ATOM 407 SD MET A 29 -14.244 5.267 16.919 1.00 0.00 S ATOM 408 CE MET A 29 -13.566 6.296 18.235 1.00 0.00 C ATOM 0 H MET A 29 -11.075 4.106 14.337 1.00 0.00 H new ATOM 0 HA MET A 29 -13.396 2.936 13.132 1.00 0.00 H new ATOM 0 HB2 MET A 29 -14.117 2.964 15.502 1.00 0.00 H new ATOM 0 HB3 MET A 29 -12.432 2.494 15.414 1.00 0.00 H new ATOM 0 HG2 MET A 29 -12.382 3.792 17.296 1.00 0.00 H new ATOM 0 HG3 MET A 29 -11.995 5.018 16.104 1.00 0.00 H new ATOM 0 HE1 MET A 29 -14.352 6.934 18.640 1.00 0.00 H new ATOM 0 HE2 MET A 29 -13.171 5.660 19.027 1.00 0.00 H new ATOM 0 HE3 MET A 29 -12.765 6.917 17.835 1.00 0.00 H new ATOM 418 N ILE A 30 -13.726 6.100 13.917 1.00 0.00 N ATOM 419 CA ILE A 30 -14.558 7.330 13.744 1.00 0.00 C ATOM 420 C ILE A 30 -14.551 7.837 12.250 1.00 0.00 C ATOM 421 O ILE A 30 -15.601 8.293 11.787 1.00 0.00 O ATOM 422 CB ILE A 30 -14.023 8.390 14.795 1.00 0.00 C ATOM 423 CG1 ILE A 30 -15.005 9.603 14.843 1.00 0.00 C ATOM 424 CG2 ILE A 30 -12.593 8.917 14.463 1.00 0.00 C ATOM 425 CD1 ILE A 30 -14.827 10.546 16.044 1.00 0.00 C ATOM 0 H ILE A 30 -12.835 6.279 14.380 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.612 7.134 13.942 1.00 0.00 H new ATOM 0 HB ILE A 30 -13.967 7.882 15.758 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -14.886 10.182 13.927 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -16.026 9.222 14.849 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -12.286 9.638 15.220 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.891 8.083 14.451 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -12.601 9.399 13.485 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -15.556 11.354 15.983 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -14.978 9.990 16.969 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -13.820 10.964 16.032 1.00 0.00 H new ATOM 437 N GLY A 31 -13.421 7.752 11.525 1.00 0.00 N ATOM 438 CA GLY A 31 -13.306 8.259 10.131 1.00 0.00 C ATOM 439 C GLY A 31 -12.152 9.251 9.865 1.00 0.00 C ATOM 440 O GLY A 31 -11.543 9.195 8.794 1.00 0.00 O ATOM 0 H GLY A 31 -12.561 7.333 11.880 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.186 7.406 9.464 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -14.245 8.744 9.863 1.00 0.00 H new ATOM 444 N THR A 32 -11.885 10.163 10.814 1.00 0.00 N ATOM 445 CA THR A 32 -10.712 11.089 10.768 1.00 0.00 C ATOM 446 C THR A 32 -9.618 10.584 11.763 1.00 0.00 C ATOM 447 O THR A 32 -9.879 9.776 12.663 1.00 0.00 O ATOM 448 CB THR A 32 -11.137 12.547 11.149 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.807 12.565 12.411 1.00 0.00 O ATOM 450 CG2 THR A 32 -12.095 13.174 10.116 1.00 0.00 C ATOM 0 H THR A 32 -12.469 10.289 11.641 1.00 0.00 H new ATOM 0 HA THR A 32 -10.315 11.102 9.753 1.00 0.00 H new ATOM 0 HB THR A 32 -10.213 13.125 11.183 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.063 13.485 12.632 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.357 14.184 10.430 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.606 13.212 9.142 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.999 12.570 10.045 1.00 0.00 H new ATOM 458 N ASN A 33 -8.373 11.087 11.573 1.00 0.00 N ATOM 459 CA ASN A 33 -7.135 10.677 12.314 1.00 0.00 C ATOM 460 C ASN A 33 -6.808 9.220 11.886 1.00 0.00 C ATOM 461 O ASN A 33 -7.052 8.260 12.628 1.00 0.00 O ATOM 462 CB ASN A 33 -7.293 10.786 13.871 1.00 0.00 C ATOM 463 CG ASN A 33 -7.339 12.228 14.410 1.00 0.00 C ATOM 464 OD1 ASN A 33 -8.397 12.854 14.466 1.00 0.00 O ATOM 465 ND2 ASN A 33 -6.204 12.781 14.814 1.00 0.00 N ATOM 0 H ASN A 33 -8.188 11.812 10.880 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.320 11.355 12.060 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.207 10.272 14.167 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.464 10.261 14.345 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.202 13.735 15.176 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.333 12.253 14.763 1.00 0.00 H new ATOM 472 N CYS A 34 -6.259 9.076 10.657 1.00 0.00 N ATOM 473 CA CYS A 34 -6.111 7.729 10.045 1.00 0.00 C ATOM 474 C CYS A 34 -5.029 6.859 10.772 1.00 0.00 C ATOM 475 O CYS A 34 -4.157 7.374 11.482 1.00 0.00 O ATOM 476 CB CYS A 34 -5.657 7.800 8.554 1.00 0.00 C ATOM 477 SG CYS A 34 -6.933 8.207 7.358 1.00 0.00 S ATOM 0 H CYS A 34 -5.920 9.848 10.083 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.102 7.284 10.135 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.862 8.541 8.473 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.225 6.837 8.281 1.00 0.00 H new ATOM 482 N GLU A 35 -5.100 5.526 10.548 1.00 0.00 N ATOM 483 CA GLU A 35 -3.995 4.605 10.964 1.00 0.00 C ATOM 484 C GLU A 35 -3.431 3.899 9.691 1.00 0.00 C ATOM 485 O GLU A 35 -3.917 3.997 8.563 1.00 0.00 O ATOM 486 CB GLU A 35 -4.446 3.511 11.975 1.00 0.00 C ATOM 487 CG GLU A 35 -5.155 3.978 13.255 1.00 0.00 C ATOM 488 CD GLU A 35 -5.570 2.816 14.159 1.00 0.00 C ATOM 489 OE1 GLU A 35 -4.827 2.316 15.003 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.855 2.402 13.914 1.00 0.00 O ATOM 0 H GLU A 35 -5.887 5.064 10.093 1.00 0.00 H new ATOM 0 HA GLU A 35 -3.243 5.215 11.465 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.112 2.824 11.453 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.565 2.940 12.268 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.494 4.645 13.808 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.039 4.556 12.985 1.00 0.00 H new ATOM 498 N CYS A 36 -2.339 3.182 9.935 1.00 0.00 N ATOM 499 CA CYS A 36 -1.562 2.465 8.902 1.00 0.00 C ATOM 500 C CYS A 36 -2.086 1.005 8.784 1.00 0.00 C ATOM 501 O CYS A 36 -2.376 0.357 9.798 1.00 0.00 O ATOM 502 CB CYS A 36 -0.081 2.500 9.306 1.00 0.00 C ATOM 503 SG CYS A 36 0.857 1.822 7.947 1.00 0.00 S ATOM 0 H CYS A 36 -1.952 3.074 10.873 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.674 2.939 7.927 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.235 3.521 9.519 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.083 1.919 10.214 1.00 0.00 H new ATOM 508 N THR A 37 -2.150 0.479 7.551 1.00 0.00 N ATOM 509 CA THR A 37 -2.449 -0.963 7.306 1.00 0.00 C ATOM 510 C THR A 37 -1.094 -1.671 6.942 1.00 0.00 C ATOM 511 O THR A 37 -0.533 -1.374 5.880 1.00 0.00 O ATOM 512 CB THR A 37 -3.490 -1.152 6.161 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.172 -0.348 5.026 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.907 -0.762 6.619 1.00 0.00 C ATOM 0 H THR A 37 -2.000 1.021 6.700 1.00 0.00 H new ATOM 0 HA THR A 37 -2.889 -1.403 8.201 1.00 0.00 H new ATOM 0 HB THR A 37 -3.456 -2.208 5.895 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.199 -0.266 4.945 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.608 -0.906 5.797 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.202 -1.388 7.461 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.916 0.284 6.924 1.00 0.00 H new