USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 186 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 9 CYS SG : rot 71:sc= 0.188 USER MOD Set 1.2: A 12 CYS SG : rot -54:sc= -1.23 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.95 K(o=-4.9,f=-16!) USER MOD Set 1.4: A 20 THR OG1 : rot 101:sc= -0.222 USER MOD Set 1.5: A 23 CYS SG : rot 79:sc= 1.14 USER MOD Set 1.6: A 26 CYS SG : rot -134:sc= -0.771 USER MOD Set 2.1: A 6 MET CE :methyl -170:sc= -1.86 (180deg=-2.24!) USER MOD Set 2.2: A 15 MET CE :methyl -146:sc= -0.539 (180deg=-1.76!) USER MOD Single : A 10 GLN : amide:sc= -0.917 K(o=-0.92,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 13 THR OG1 : rot -70:sc= 0.715 USER MOD Single : A 17 GLN : amide:sc= -2.12! C(o=-2.1!,f=-2.9!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 25 MET CE :methyl 158:sc= -1.35 (180deg=-2.15!) USER MOD Single : A 27 SER OG : rot -54:sc= 0.035 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.792 1.865 2.634 1.00 0.00 N ATOM 47 CA ALA A 5 -10.742 2.706 3.196 1.00 0.00 C ATOM 48 C ALA A 5 -9.387 2.382 2.581 1.00 0.00 C ATOM 49 O ALA A 5 -8.828 1.311 2.817 1.00 0.00 O ATOM 50 CB ALA A 5 -10.683 2.541 4.706 1.00 0.00 C ATOM 0 HA ALA A 5 -10.983 3.743 2.960 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.894 3.175 5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.640 2.829 5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.473 1.500 4.950 1.00 0.00 H new ATOM 56 N MET A 6 -8.859 3.315 1.799 1.00 0.00 N ATOM 57 CA MET A 6 -7.569 3.131 1.159 1.00 0.00 C ATOM 58 C MET A 6 -6.445 3.246 2.180 1.00 0.00 C ATOM 59 O MET A 6 -6.683 3.555 3.347 1.00 0.00 O ATOM 60 CB MET A 6 -7.380 4.174 0.062 1.00 0.00 C ATOM 61 CG MET A 6 -8.283 3.963 -1.142 1.00 0.00 C ATOM 62 SD MET A 6 -9.602 5.190 -1.248 1.00 0.00 S ATOM 63 CE MET A 6 -8.745 6.539 -2.057 1.00 0.00 C ATOM 0 H MET A 6 -9.308 4.208 1.594 1.00 0.00 H new ATOM 0 HA MET A 6 -7.539 2.135 0.718 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.568 5.164 0.477 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.341 4.159 -0.267 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.683 4.001 -2.052 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.722 2.967 -1.091 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.369 7.432 -2.035 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.808 6.738 -1.537 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.536 6.268 -3.092 1.00 0.00 H new ATOM 73 N TRP A 7 -5.219 3.006 1.733 1.00 0.00 N ATOM 74 CA TRP A 7 -4.062 3.097 2.615 1.00 0.00 C ATOM 75 C TRP A 7 -2.890 3.786 1.933 1.00 0.00 C ATOM 76 O TRP A 7 -2.831 3.883 0.709 1.00 0.00 O ATOM 77 CB TRP A 7 -3.633 1.714 3.119 1.00 0.00 C ATOM 78 CG TRP A 7 -3.366 0.704 2.037 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.290 -0.024 1.340 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.081 0.294 1.547 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.657 -0.858 0.445 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.304 -0.681 0.555 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.765 0.659 1.847 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.262 -1.296 -0.133 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.270 0.049 1.159 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.017 -0.919 0.180 1.00 0.00 C ATOM 0 H TRP A 7 -5.000 2.748 0.771 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.365 3.701 3.470 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.732 1.826 3.723 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.411 1.325 3.776 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.360 0.045 1.472 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.121 -1.502 -0.195 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.560 1.403 2.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.455 -2.044 -0.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.290 0.325 1.381 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.846 -1.377 -0.338 1.00 0.00 H new ATOM 97 N ALA A 8 -1.956 4.257 2.749 1.00 0.00 N ATOM 98 CA ALA A 8 -0.768 4.938 2.251 1.00 0.00 C ATOM 99 C ALA A 8 0.468 4.074 2.471 1.00 0.00 C ATOM 100 O ALA A 8 0.830 3.768 3.606 1.00 0.00 O ATOM 101 CB ALA A 8 -0.604 6.287 2.934 1.00 0.00 C ATOM 0 H ALA A 8 -1.999 4.179 3.765 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.886 5.107 1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.288 6.783 2.551 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.478 6.906 2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.504 6.141 4.009 1.00 0.00 H new ATOM 107 N CYS A 9 1.105 3.675 1.378 1.00 0.00 N ATOM 108 CA CYS A 9 2.291 2.837 1.446 1.00 0.00 C ATOM 109 C CYS A 9 3.454 3.571 2.095 1.00 0.00 C ATOM 110 O CYS A 9 3.454 4.798 2.192 1.00 0.00 O ATOM 111 CB CYS A 9 2.684 2.371 0.048 1.00 0.00 C ATOM 112 SG CYS A 9 3.831 0.970 0.034 1.00 0.00 S ATOM 0 H CYS A 9 0.817 3.920 0.431 1.00 0.00 H new ATOM 0 HA CYS A 9 2.053 1.970 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.782 2.095 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.138 3.205 -0.487 1.00 0.00 H new ATOM 0 HG CYS A 9 3.209 -0.104 0.420 1.00 0.00 H new ATOM 117 N GLN A 10 4.452 2.809 2.530 1.00 0.00 N ATOM 118 CA GLN A 10 5.628 3.386 3.162 1.00 0.00 C ATOM 119 C GLN A 10 6.890 3.045 2.372 1.00 0.00 C ATOM 120 O GLN A 10 7.966 2.878 2.946 1.00 0.00 O ATOM 121 CB GLN A 10 5.762 2.888 4.603 1.00 0.00 C ATOM 122 CG GLN A 10 4.438 2.809 5.348 1.00 0.00 C ATOM 123 CD GLN A 10 3.935 1.386 5.490 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.247 0.698 6.462 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.150 0.935 4.518 1.00 0.00 N ATOM 0 H GLN A 10 4.468 1.792 2.456 1.00 0.00 H new ATOM 0 HA GLN A 10 5.507 4.469 3.174 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.224 1.901 4.595 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.435 3.551 5.146 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.555 3.250 6.338 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.692 3.404 4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.916 1.539 3.730 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.781 -0.015 4.560 1.00 0.00 H new ATOM 134 N HIS A 11 6.750 2.951 1.052 1.00 0.00 N ATOM 135 CA HIS A 11 7.875 2.642 0.179 1.00 0.00 C ATOM 136 C HIS A 11 7.813 3.530 -1.052 1.00 0.00 C ATOM 137 O HIS A 11 8.717 4.324 -1.311 1.00 0.00 O ATOM 138 CB HIS A 11 7.851 1.168 -0.229 1.00 0.00 C ATOM 139 CG HIS A 11 9.134 0.695 -0.837 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.343 0.630 -2.199 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.275 0.264 -0.263 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.559 0.177 -2.435 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.146 -0.052 -1.277 1.00 0.00 N ATOM 0 H HIS A 11 5.864 3.085 0.564 1.00 0.00 H new ATOM 0 HA HIS A 11 8.805 2.830 0.716 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.628 0.560 0.648 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.041 1.010 -0.941 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.468 0.182 0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 11 10.998 0.021 -3.409 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.094 -0.407 -1.154 1.00 0.00 H new ATOM 152 N CYS A 12 6.716 3.412 -1.787 1.00 0.00 N ATOM 153 CA CYS A 12 6.494 4.216 -2.965 1.00 0.00 C ATOM 154 C CYS A 12 5.877 5.549 -2.557 1.00 0.00 C ATOM 155 O CYS A 12 6.069 6.571 -3.216 1.00 0.00 O ATOM 156 CB CYS A 12 5.571 3.483 -3.927 1.00 0.00 C ATOM 157 SG CYS A 12 4.047 2.867 -3.183 1.00 0.00 S ATOM 0 H CYS A 12 5.962 2.757 -1.579 1.00 0.00 H new ATOM 0 HA CYS A 12 7.445 4.398 -3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.314 4.155 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.113 2.643 -4.361 1.00 0.00 H new ATOM 0 HG CYS A 12 4.335 2.127 -2.154 1.00 0.00 H new ATOM 162 N THR A 13 5.146 5.516 -1.445 1.00 0.00 N ATOM 163 CA THR A 13 4.498 6.696 -0.894 1.00 0.00 C ATOM 164 C THR A 13 3.287 7.108 -1.720 1.00 0.00 C ATOM 165 O THR A 13 3.057 8.293 -1.962 1.00 0.00 O ATOM 166 CB THR A 13 5.491 7.853 -0.778 1.00 0.00 C ATOM 167 OG1 THR A 13 5.496 8.642 -1.955 1.00 0.00 O ATOM 168 CG2 THR A 13 6.916 7.412 -0.515 1.00 0.00 C ATOM 0 H THR A 13 4.988 4.667 -0.902 1.00 0.00 H new ATOM 0 HA THR A 13 4.144 6.441 0.105 1.00 0.00 H new ATOM 0 HB THR A 13 5.145 8.428 0.081 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.907 8.136 -2.686 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.561 8.288 -0.445 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.958 6.855 0.421 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.256 6.775 -1.331 1.00 0.00 H new ATOM 176 N PHE A 14 2.507 6.120 -2.138 1.00 0.00 N ATOM 177 CA PHE A 14 1.311 6.369 -2.921 1.00 0.00 C ATOM 178 C PHE A 14 0.089 5.789 -2.224 1.00 0.00 C ATOM 179 O PHE A 14 0.209 4.993 -1.294 1.00 0.00 O ATOM 180 CB PHE A 14 1.456 5.757 -4.313 1.00 0.00 C ATOM 181 CG PHE A 14 0.311 6.065 -5.235 1.00 0.00 C ATOM 182 CD1 PHE A 14 0.041 7.369 -5.616 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.495 5.047 -5.720 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.012 7.654 -6.465 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.549 5.326 -6.570 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.808 6.631 -6.942 1.00 0.00 C ATOM 0 H PHE A 14 2.685 5.134 -1.945 1.00 0.00 H new ATOM 0 HA PHE A 14 1.180 7.447 -3.019 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.380 6.119 -4.764 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.551 4.675 -4.216 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.660 8.172 -5.245 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.298 4.025 -5.431 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.212 8.675 -6.755 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.169 4.524 -6.943 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.632 6.851 -7.605 1.00 0.00 H new ATOM 196 N MET A 15 -1.082 6.188 -2.689 1.00 0.00 N ATOM 197 CA MET A 15 -2.334 5.704 -2.123 1.00 0.00 C ATOM 198 C MET A 15 -2.720 4.390 -2.774 1.00 0.00 C ATOM 199 O MET A 15 -2.376 4.128 -3.926 1.00 0.00 O ATOM 200 CB MET A 15 -3.446 6.740 -2.309 1.00 0.00 C ATOM 201 CG MET A 15 -4.800 6.284 -1.793 1.00 0.00 C ATOM 202 SD MET A 15 -5.871 5.667 -3.105 1.00 0.00 S ATOM 203 CE MET A 15 -5.893 7.074 -4.214 1.00 0.00 C ATOM 0 H MET A 15 -1.194 6.848 -3.459 1.00 0.00 H new ATOM 0 HA MET A 15 -2.196 5.542 -1.054 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.163 7.659 -1.796 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.533 6.980 -3.369 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.656 5.501 -1.049 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.292 7.116 -1.289 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.869 7.144 -4.694 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.700 7.986 -3.649 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.123 6.949 -4.975 1.00 0.00 H new ATOM 213 N ASN A 16 -3.400 3.549 -2.015 1.00 0.00 N ATOM 214 CA ASN A 16 -3.789 2.244 -2.504 1.00 0.00 C ATOM 215 C ASN A 16 -5.204 1.871 -2.065 1.00 0.00 C ATOM 216 O ASN A 16 -5.676 2.312 -1.019 1.00 0.00 O ATOM 217 CB ASN A 16 -2.791 1.225 -1.980 1.00 0.00 C ATOM 218 CG ASN A 16 -2.525 0.110 -2.963 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.045 -0.992 -2.822 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.702 0.394 -3.964 1.00 0.00 N ATOM 0 H ASN A 16 -3.693 3.749 -1.059 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.788 2.258 -3.594 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.853 1.729 -1.746 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.166 0.801 -1.049 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.478 -0.319 -4.658 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.293 1.326 -4.040 1.00 0.00 H new ATOM 227 N GLN A 17 -5.872 1.053 -2.872 1.00 0.00 N ATOM 228 CA GLN A 17 -7.232 0.617 -2.571 1.00 0.00 C ATOM 229 C GLN A 17 -7.270 -0.265 -1.323 1.00 0.00 C ATOM 230 O GLN A 17 -6.240 -0.778 -0.884 1.00 0.00 O ATOM 231 CB GLN A 17 -7.816 -0.133 -3.761 1.00 0.00 C ATOM 232 CG GLN A 17 -8.519 0.765 -4.766 1.00 0.00 C ATOM 233 CD GLN A 17 -9.890 1.210 -4.296 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.821 0.409 -4.213 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.022 2.495 -3.985 1.00 0.00 N ATOM 0 H GLN A 17 -5.493 0.678 -3.741 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.834 1.504 -2.374 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.015 -0.672 -4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.523 -0.879 -3.397 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.902 1.643 -4.956 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.619 0.235 -5.713 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.224 3.125 -4.068 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.922 2.852 -3.663 1.00 0.00 H new ATOM 244 N PRO A 18 -8.465 -0.451 -0.730 1.00 0.00 N ATOM 245 CA PRO A 18 -8.635 -1.272 0.475 1.00 0.00 C ATOM 246 C PRO A 18 -8.524 -2.770 0.198 1.00 0.00 C ATOM 247 O PRO A 18 -8.499 -3.578 1.127 1.00 0.00 O ATOM 248 CB PRO A 18 -10.049 -0.924 0.939 1.00 0.00 C ATOM 249 CG PRO A 18 -10.767 -0.530 -0.304 1.00 0.00 C ATOM 250 CD PRO A 18 -9.742 0.129 -1.188 1.00 0.00 C ATOM 0 HA PRO A 18 -7.858 -1.068 1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.529 -1.776 1.421 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.039 -0.111 1.665 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.203 -1.400 -0.795 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.586 0.154 -0.081 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.924 -0.084 -2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.753 1.213 -1.076 1.00 0.00 H new ATOM 258 N GLY A 19 -8.459 -3.138 -1.078 1.00 0.00 N ATOM 259 CA GLY A 19 -8.351 -4.541 -1.439 1.00 0.00 C ATOM 260 C GLY A 19 -6.988 -4.888 -2.004 1.00 0.00 C ATOM 261 O GLY A 19 -6.641 -6.061 -2.134 1.00 0.00 O ATOM 0 H GLY A 19 -8.479 -2.492 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.544 -5.156 -0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.119 -4.785 -2.173 1.00 0.00 H new ATOM 265 N THR A 20 -6.215 -3.860 -2.339 1.00 0.00 N ATOM 266 CA THR A 20 -4.884 -4.048 -2.894 1.00 0.00 C ATOM 267 C THR A 20 -3.828 -4.010 -1.800 1.00 0.00 C ATOM 268 O THR A 20 -2.920 -3.183 -1.837 1.00 0.00 O ATOM 269 CB THR A 20 -4.592 -2.961 -3.922 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.207 -1.740 -3.547 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.075 -3.304 -5.307 1.00 0.00 C ATOM 0 H THR A 20 -6.492 -2.884 -2.234 1.00 0.00 H new ATOM 0 HA THR A 20 -4.851 -5.026 -3.375 1.00 0.00 H new ATOM 0 HB THR A 20 -3.506 -2.870 -3.944 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.540 -1.149 -3.140 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.835 -2.488 -5.989 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.586 -4.217 -5.647 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.154 -3.456 -5.289 1.00 0.00 H new ATOM 279 N GLY A 21 -3.943 -4.909 -0.828 1.00 0.00 N ATOM 280 CA GLY A 21 -2.976 -4.950 0.255 1.00 0.00 C ATOM 281 C GLY A 21 -1.553 -4.816 -0.242 1.00 0.00 C ATOM 282 O GLY A 21 -0.694 -4.268 0.448 1.00 0.00 O ATOM 0 H GLY A 21 -4.684 -5.607 -0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.189 -4.147 0.961 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.082 -5.889 0.799 1.00 0.00 H new ATOM 286 N HIS A 22 -1.307 -5.297 -1.455 1.00 0.00 N ATOM 287 CA HIS A 22 0.017 -5.204 -2.042 1.00 0.00 C ATOM 288 C HIS A 22 0.290 -3.754 -2.442 1.00 0.00 C ATOM 289 O HIS A 22 0.425 -2.898 -1.577 1.00 0.00 O ATOM 290 CB HIS A 22 0.145 -6.151 -3.241 1.00 0.00 C ATOM 291 CG HIS A 22 0.280 -7.591 -2.853 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.705 -8.288 -2.185 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.296 -8.467 -3.044 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.301 -9.529 -1.982 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.909 -9.663 -2.493 1.00 0.00 N ATOM 0 H HIS A 22 -2.004 -5.752 -2.045 1.00 0.00 H new ATOM 0 HA HIS A 22 0.763 -5.510 -1.309 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.730 -6.036 -3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.013 -5.860 -3.833 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.235 -8.262 -3.537 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.865 -10.303 -1.483 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.466 -10.517 -2.480 1.00 0.00 H new ATOM 304 N CYS A 23 0.353 -3.468 -3.739 1.00 0.00 N ATOM 305 CA CYS A 23 0.585 -2.107 -4.200 1.00 0.00 C ATOM 306 C CYS A 23 0.751 -2.052 -5.712 1.00 0.00 C ATOM 307 O CYS A 23 1.201 -3.012 -6.337 1.00 0.00 O ATOM 308 CB CYS A 23 1.816 -1.507 -3.527 1.00 0.00 C ATOM 309 SG CYS A 23 1.517 0.106 -2.767 1.00 0.00 S ATOM 0 H CYS A 23 0.247 -4.157 -4.484 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.292 -1.521 -3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.174 -2.197 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.611 -1.409 -4.266 1.00 0.00 H new ATOM 0 HG CYS A 23 0.920 -0.057 -1.624 1.00 0.00 H new ATOM 314 N GLU A 24 0.398 -0.910 -6.288 1.00 0.00 N ATOM 315 CA GLU A 24 0.518 -0.708 -7.723 1.00 0.00 C ATOM 316 C GLU A 24 1.712 0.190 -8.025 1.00 0.00 C ATOM 317 O GLU A 24 1.752 0.862 -9.056 1.00 0.00 O ATOM 318 CB GLU A 24 -0.765 -0.089 -8.284 1.00 0.00 C ATOM 319 CG GLU A 24 -1.594 -1.058 -9.111 1.00 0.00 C ATOM 320 CD GLU A 24 -0.945 -1.393 -10.440 1.00 0.00 C ATOM 321 OE1 GLU A 24 -0.015 -2.226 -10.454 1.00 0.00 O ATOM 322 OE2 GLU A 24 -1.367 -0.821 -11.468 1.00 0.00 O ATOM 0 H GLU A 24 0.025 -0.108 -5.780 1.00 0.00 H new ATOM 0 HA GLU A 24 0.673 -1.675 -8.201 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.371 0.282 -7.458 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.505 0.772 -8.900 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.746 -1.976 -8.544 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.579 -0.627 -9.290 1.00 0.00 H new ATOM 329 N MET A 25 2.687 0.194 -7.118 1.00 0.00 N ATOM 330 CA MET A 25 3.882 1.002 -7.284 1.00 0.00 C ATOM 331 C MET A 25 5.116 0.175 -6.962 1.00 0.00 C ATOM 332 O MET A 25 5.961 -0.053 -7.828 1.00 0.00 O ATOM 333 CB MET A 25 3.822 2.236 -6.385 1.00 0.00 C ATOM 334 CG MET A 25 3.292 3.475 -7.087 1.00 0.00 C ATOM 335 SD MET A 25 1.544 3.340 -7.509 1.00 0.00 S ATOM 336 CE MET A 25 1.602 3.596 -9.280 1.00 0.00 C ATOM 0 H MET A 25 2.668 -0.357 -6.260 1.00 0.00 H new ATOM 0 HA MET A 25 3.939 1.334 -8.321 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.190 2.018 -5.524 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.821 2.445 -6.002 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.441 4.343 -6.445 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.869 3.648 -7.996 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.709 3.170 -9.739 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.645 4.664 -9.492 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.487 3.109 -9.689 1.00 0.00 H new ATOM 346 N CYS A 26 5.215 -0.285 -5.717 1.00 0.00 N ATOM 347 CA CYS A 26 6.344 -1.092 -5.309 1.00 0.00 C ATOM 348 C CYS A 26 6.148 -2.551 -5.717 1.00 0.00 C ATOM 349 O CYS A 26 7.046 -3.164 -6.294 1.00 0.00 O ATOM 350 CB CYS A 26 6.547 -0.993 -3.803 1.00 0.00 C ATOM 351 SG CYS A 26 5.044 -1.176 -2.818 1.00 0.00 S ATOM 0 H CYS A 26 4.528 -0.110 -4.983 1.00 0.00 H new ATOM 0 HA CYS A 26 7.232 -0.711 -5.813 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.260 -1.758 -3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.998 -0.027 -3.575 1.00 0.00 H new ATOM 0 HG CYS A 26 5.002 -0.243 -1.913 1.00 0.00 H new ATOM 356 N SER A 27 4.975 -3.102 -5.386 1.00 0.00 N ATOM 357 CA SER A 27 4.637 -4.497 -5.683 1.00 0.00 C ATOM 358 C SER A 27 4.928 -5.343 -4.460 1.00 0.00 C ATOM 359 O SER A 27 5.376 -6.486 -4.555 1.00 0.00 O ATOM 360 CB SER A 27 5.409 -5.029 -6.890 1.00 0.00 C ATOM 361 OG SER A 27 4.788 -6.187 -7.425 1.00 0.00 O ATOM 0 H SER A 27 4.234 -2.593 -4.905 1.00 0.00 H new ATOM 0 HA SER A 27 3.578 -4.549 -5.934 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.467 -4.257 -7.657 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.432 -5.264 -6.596 1.00 0.00 H new ATOM 0 HG SER A 27 4.668 -6.852 -6.715 1.00 0.00 H new ATOM 367 N LEU A 28 4.685 -4.740 -3.307 1.00 0.00 N ATOM 368 CA LEU A 28 4.923 -5.366 -2.033 1.00 0.00 C ATOM 369 C LEU A 28 3.636 -5.429 -1.221 1.00 0.00 C ATOM 370 O LEU A 28 2.635 -4.827 -1.595 1.00 0.00 O ATOM 371 CB LEU A 28 5.972 -4.551 -1.293 1.00 0.00 C ATOM 372 CG LEU A 28 7.405 -5.044 -1.436 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.370 -4.064 -0.788 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.572 -6.433 -0.834 1.00 0.00 C ATOM 0 H LEU A 28 4.313 -3.793 -3.238 1.00 0.00 H new ATOM 0 HA LEU A 28 5.275 -6.387 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.923 -3.521 -1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.715 -4.536 -0.234 1.00 0.00 H new ATOM 0 HG LEU A 28 7.634 -5.110 -2.500 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.390 -4.431 -0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.280 -3.091 -1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.133 -3.966 0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.606 -6.758 -0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.319 -6.403 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.911 -7.133 -1.345 1.00 0.00 H new ATOM 386 N PRO A 29 3.653 -6.152 -0.094 1.00 0.00 N ATOM 387 CA PRO A 29 2.487 -6.293 0.779 1.00 0.00 C ATOM 388 C PRO A 29 2.275 -5.075 1.673 1.00 0.00 C ATOM 389 O PRO A 29 3.187 -4.273 1.873 1.00 0.00 O ATOM 390 CB PRO A 29 2.838 -7.519 1.618 1.00 0.00 C ATOM 391 CG PRO A 29 4.327 -7.506 1.701 1.00 0.00 C ATOM 392 CD PRO A 29 4.822 -6.885 0.418 1.00 0.00 C ATOM 0 HA PRO A 29 1.559 -6.389 0.215 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.386 -7.464 2.608 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.475 -8.435 1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.662 -6.932 2.565 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.718 -8.517 1.819 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.665 -6.218 0.596 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.159 -7.643 -0.289 1.00 0.00 H new ATOM 400 N ARG A 30 1.066 -4.947 2.216 1.00 0.00 N ATOM 401 CA ARG A 30 0.733 -3.834 3.096 1.00 0.00 C ATOM 402 C ARG A 30 1.431 -3.965 4.439 1.00 0.00 C ATOM 403 O ARG A 30 1.415 -3.044 5.256 1.00 0.00 O ATOM 404 CB ARG A 30 -0.780 -3.756 3.295 1.00 0.00 C ATOM 405 CG ARG A 30 -1.337 -2.345 3.201 1.00 0.00 C ATOM 406 CD ARG A 30 -2.857 -2.341 3.233 1.00 0.00 C ATOM 407 NE ARG A 30 -3.388 -3.240 4.256 1.00 0.00 N ATOM 408 CZ ARG A 30 -3.340 -2.987 5.562 1.00 0.00 C ATOM 409 NH1 ARG A 30 -2.788 -1.866 6.008 1.00 0.00 N ATOM 410 NH2 ARG A 30 -3.846 -3.859 6.423 1.00 0.00 N ATOM 0 H ARG A 30 0.301 -5.603 2.060 1.00 0.00 H new ATOM 0 HA ARG A 30 1.081 -2.915 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.269 -4.380 2.547 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.031 -4.172 4.271 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.953 -1.746 4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.990 -1.877 2.280 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.212 -1.328 3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.240 -2.637 2.257 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.821 -4.112 3.951 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.397 -1.193 5.349 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.754 -1.678 7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.271 -4.722 6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.810 -3.667 7.424 1.00 0.00 H new ATOM 424 N THR A 31 2.038 -5.115 4.659 1.00 0.00 N ATOM 425 CA THR A 31 2.741 -5.383 5.901 1.00 0.00 C ATOM 426 C THR A 31 3.952 -6.281 5.656 1.00 0.00 C ATOM 427 O THR A 31 3.827 -7.504 5.595 1.00 0.00 O ATOM 428 CB THR A 31 1.787 -6.035 6.905 1.00 0.00 C ATOM 429 OG1 THR A 31 0.817 -5.102 7.347 1.00 0.00 O ATOM 430 CG2 THR A 31 2.478 -6.592 8.132 1.00 0.00 C ATOM 0 H THR A 31 2.059 -5.884 3.989 1.00 0.00 H new ATOM 0 HA THR A 31 3.099 -4.439 6.311 1.00 0.00 H new ATOM 0 HB THR A 31 1.330 -6.864 6.365 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.214 -5.535 7.987 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.737 -7.037 8.796 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.198 -7.352 7.830 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.996 -5.788 8.654 1.00 0.00 H new