USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 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 1 CYS N :NH3+ -148:sc= 0.415 (180deg=0.0934) USER MOD Single : A 4 HIS : no HD1:sc= -0.582 X(o=-0.58,f=-0.084) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.495 X(o=-0.5,f=-0.012) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.558 0.069 0.003 1.00 63.31 N ATOM 2 CA CYS A 1 2.286 0.016 -1.259 1.00 62.31 C ATOM 3 C CYS A 1 1.358 0.304 -2.435 1.00 54.22 C ATOM 4 O CYS A 1 1.078 -0.577 -3.249 1.00 44.41 O ATOM 5 CB CYS A 1 2.941 -1.355 -1.437 1.00 25.32 C ATOM 6 SG CYS A 1 1.813 -2.759 -1.167 1.00 33.51 S ATOM 0 H1 CYS A 1 2.191 0.409 0.755 1.00 63.31 H new ATOM 0 H2 CYS A 1 0.750 0.718 -0.089 1.00 63.31 H new ATOM 0 H3 CYS A 1 1.213 -0.882 0.245 1.00 63.31 H new ATOM 0 HA CYS A 1 3.061 0.782 -1.234 1.00 62.31 H new ATOM 0 HB2 CYS A 1 3.352 -1.421 -2.444 1.00 25.32 H new ATOM 0 HB3 CYS A 1 3.779 -1.438 -0.745 1.00 25.32 H new ATOM 11 N ILE A 2 0.883 1.543 -2.517 1.00 62.42 N ATOM 12 CA ILE A 2 -0.012 1.947 -3.594 1.00 13.22 C ATOM 13 C ILE A 2 -1.325 1.174 -3.536 1.00 55.24 C ATOM 14 O ILE A 2 -1.364 -0.025 -3.811 1.00 12.24 O ATOM 15 CB ILE A 2 0.636 1.735 -4.975 1.00 35.32 C ATOM 16 CG1 ILE A 2 1.986 2.451 -5.045 1.00 13.14 C ATOM 17 CG2 ILE A 2 -0.290 2.229 -6.076 1.00 13.51 C ATOM 18 CD1 ILE A 2 1.879 3.955 -4.919 1.00 22.32 C ATOM 0 H ILE A 2 1.103 2.283 -1.851 1.00 62.42 H new ATOM 0 HA ILE A 2 -0.212 3.010 -3.456 1.00 13.22 H new ATOM 0 HB ILE A 2 0.805 0.668 -5.121 1.00 35.32 H new ATOM 0 HG12 ILE A 2 2.630 2.073 -4.251 1.00 13.14 H new ATOM 0 HG13 ILE A 2 2.469 2.207 -5.991 1.00 13.14 H new ATOM 0 HG21 ILE A 2 0.182 2.072 -7.046 1.00 13.51 H new ATOM 0 HG22 ILE A 2 -1.229 1.677 -6.036 1.00 13.51 H new ATOM 0 HG23 ILE A 2 -0.487 3.292 -5.936 1.00 13.51 H new ATOM 0 HD11 ILE A 2 2.874 4.397 -4.977 1.00 22.32 H new ATOM 0 HD12 ILE A 2 1.261 4.345 -5.728 1.00 22.32 H new ATOM 0 HD13 ILE A 2 1.425 4.208 -3.961 1.00 22.32 H new ATOM 30 N ALA A 3 -2.400 1.870 -3.180 1.00 32.04 N ATOM 31 CA ALA A 3 -3.716 1.250 -3.090 1.00 54.11 C ATOM 32 C ALA A 3 -4.142 0.669 -4.434 1.00 51.12 C ATOM 33 O ALA A 3 -3.611 1.044 -5.480 1.00 61.41 O ATOM 34 CB ALA A 3 -4.743 2.260 -2.601 1.00 13.45 C ATOM 0 H ALA A 3 -2.385 2.863 -2.949 1.00 32.04 H new ATOM 0 HA ALA A 3 -3.656 0.432 -2.372 1.00 54.11 H new ATOM 0 HB1 ALA A 3 -5.721 1.783 -2.539 1.00 13.45 H new ATOM 0 HB2 ALA A 3 -4.454 2.625 -1.616 1.00 13.45 H new ATOM 0 HB3 ALA A 3 -4.791 3.097 -3.298 1.00 13.45 H new ATOM 40 N HIS A 4 -5.103 -0.249 -4.399 1.00 52.43 N ATOM 41 CA HIS A 4 -5.600 -0.882 -5.616 1.00 12.33 C ATOM 42 C HIS A 4 -5.971 0.166 -6.661 1.00 63.01 C ATOM 43 O HIS A 4 -6.827 1.018 -6.424 1.00 73.00 O ATOM 44 CB HIS A 4 -6.814 -1.757 -5.301 1.00 51.41 C ATOM 45 CG HIS A 4 -6.496 -3.218 -5.229 1.00 72.41 C ATOM 46 ND1 HIS A 4 -5.677 -3.764 -4.263 1.00 54.10 N ATOM 47 CD2 HIS A 4 -6.894 -4.250 -6.010 1.00 21.44 C ATOM 48 CE1 HIS A 4 -5.584 -5.068 -4.453 1.00 43.24 C ATOM 49 NE2 HIS A 4 -6.313 -5.389 -5.507 1.00 11.42 N ATOM 0 H HIS A 4 -5.553 -0.571 -3.542 1.00 52.43 H new ATOM 0 HA HIS A 4 -4.805 -1.508 -6.021 1.00 12.33 H new ATOM 0 HB2 HIS A 4 -7.244 -1.440 -4.351 1.00 51.41 H new ATOM 0 HB3 HIS A 4 -7.575 -1.596 -6.064 1.00 51.41 H new ATOM 0 HD2 HIS A 4 -7.547 -4.189 -6.868 1.00 21.44 H new ATOM 0 HE1 HIS A 4 -5.010 -5.755 -3.849 1.00 43.24 H new ATOM 0 HE2 HIS A 4 -6.426 -6.329 -5.886 1.00 11.42 H new ATOM 57 N TYR A 5 -5.320 0.097 -7.817 1.00 3.11 N ATOM 58 CA TYR A 5 -5.578 1.041 -8.897 1.00 54.52 C ATOM 59 C TYR A 5 -5.271 2.470 -8.458 1.00 21.34 C ATOM 60 O TYR A 5 -5.951 3.414 -8.857 1.00 4.23 O ATOM 61 CB TYR A 5 -7.034 0.939 -9.355 1.00 14.14 C ATOM 62 CG TYR A 5 -7.556 -0.479 -9.403 1.00 65.43 C ATOM 63 CD1 TYR A 5 -6.768 -1.513 -9.895 1.00 61.04 C ATOM 64 CD2 TYR A 5 -8.835 -0.786 -8.958 1.00 74.12 C ATOM 65 CE1 TYR A 5 -7.240 -2.811 -9.942 1.00 41.45 C ATOM 66 CE2 TYR A 5 -9.315 -2.081 -9.000 1.00 51.11 C ATOM 67 CZ TYR A 5 -8.514 -3.089 -9.493 1.00 62.53 C ATOM 68 OH TYR A 5 -8.989 -4.380 -9.538 1.00 65.30 O ATOM 0 H TYR A 5 -4.610 -0.603 -8.030 1.00 3.11 H new ATOM 0 HA TYR A 5 -4.923 0.787 -9.730 1.00 54.52 H new ATOM 0 HB2 TYR A 5 -7.660 1.525 -8.682 1.00 14.14 H new ATOM 0 HB3 TYR A 5 -7.127 1.385 -10.345 1.00 14.14 H new ATOM 0 HD1 TYR A 5 -5.770 -1.298 -10.247 1.00 61.04 H new ATOM 0 HD2 TYR A 5 -9.466 0.001 -8.572 1.00 74.12 H new ATOM 0 HE1 TYR A 5 -6.615 -3.603 -10.328 1.00 41.45 H new ATOM 0 HE2 TYR A 5 -10.312 -2.302 -8.649 1.00 51.11 H new ATOM 0 HH TYR A 5 -9.902 -4.405 -9.184 1.00 65.30 H new ATOM 78 N GLY A 6 -4.239 2.619 -7.632 1.00 33.21 N ATOM 79 CA GLY A 6 -3.858 3.934 -7.151 1.00 70.12 C ATOM 80 C GLY A 6 -2.725 4.539 -7.956 1.00 2.14 C ATOM 81 O GLY A 6 -2.068 3.848 -8.735 1.00 11.30 O ATOM 0 H GLY A 6 -3.661 1.853 -7.288 1.00 33.21 H new ATOM 0 HA2 GLY A 6 -4.722 4.597 -7.191 1.00 70.12 H new ATOM 0 HA3 GLY A 6 -3.559 3.863 -6.105 1.00 70.12 H new ATOM 85 N LYS A 7 -2.495 5.834 -7.769 1.00 3.42 N ATOM 86 CA LYS A 7 -1.433 6.534 -8.483 1.00 15.20 C ATOM 87 C LYS A 7 -0.060 6.092 -7.987 1.00 15.11 C ATOM 88 O LYS A 7 0.093 5.684 -6.835 1.00 60.13 O ATOM 89 CB LYS A 7 -1.587 8.047 -8.311 1.00 43.20 C ATOM 90 CG LYS A 7 -1.706 8.800 -9.625 1.00 74.40 C ATOM 91 CD LYS A 7 -0.421 9.535 -9.965 1.00 51.24 C ATOM 92 CE LYS A 7 -0.144 10.659 -8.978 1.00 64.43 C ATOM 93 NZ LYS A 7 0.773 11.685 -9.549 1.00 34.41 N ATOM 0 H LYS A 7 -3.030 6.421 -7.129 1.00 3.42 H new ATOM 0 HA LYS A 7 -1.515 6.284 -9.541 1.00 15.20 H new ATOM 0 HB2 LYS A 7 -2.471 8.247 -7.706 1.00 43.20 H new ATOM 0 HB3 LYS A 7 -0.729 8.431 -7.759 1.00 43.20 H new ATOM 0 HG2 LYS A 7 -1.949 8.101 -10.425 1.00 74.40 H new ATOM 0 HG3 LYS A 7 -2.528 9.513 -9.564 1.00 74.40 H new ATOM 0 HD2 LYS A 7 0.413 8.833 -9.962 1.00 51.24 H new ATOM 0 HD3 LYS A 7 -0.490 9.943 -10.973 1.00 51.24 H new ATOM 0 HE2 LYS A 7 -1.084 11.131 -8.692 1.00 64.43 H new ATOM 0 HE3 LYS A 7 0.294 10.245 -8.070 1.00 64.43 H new ATOM 0 HZ1 LYS A 7 0.937 12.434 -8.846 1.00 34.41 H new ATOM 0 HZ2 LYS A 7 1.679 11.240 -9.799 1.00 34.41 H new ATOM 0 HZ3 LYS A 7 0.344 12.098 -10.401 1.00 34.41 H new ATOM 107 N CYS A 8 0.935 6.177 -8.862 1.00 45.14 N ATOM 108 CA CYS A 8 2.296 5.787 -8.514 1.00 2.02 C ATOM 109 C CYS A 8 3.247 6.976 -8.620 1.00 20.11 C ATOM 110 O CYS A 8 3.040 7.879 -9.430 1.00 14.40 O ATOM 111 CB CYS A 8 2.774 4.655 -9.425 1.00 71.13 C ATOM 112 SG CYS A 8 3.179 3.112 -8.545 1.00 51.30 S ATOM 0 H CYS A 8 0.825 6.513 -9.819 1.00 45.14 H new ATOM 0 HA CYS A 8 2.294 5.437 -7.482 1.00 2.02 H new ATOM 0 HB2 CYS A 8 2.000 4.447 -10.164 1.00 71.13 H new ATOM 0 HB3 CYS A 8 3.655 4.991 -9.972 1.00 71.13 H new ATOM 117 N ASP A 9 4.290 6.968 -7.797 1.00 34.43 N ATOM 118 CA ASP A 9 5.274 8.044 -7.798 1.00 74.12 C ATOM 119 C ASP A 9 6.197 7.934 -9.007 1.00 42.04 C ATOM 120 O ASP A 9 6.623 8.942 -9.569 1.00 64.04 O ATOM 121 CB ASP A 9 6.095 8.014 -6.509 1.00 5.13 C ATOM 122 CG ASP A 9 5.239 7.771 -5.282 1.00 11.13 C ATOM 123 OD1 ASP A 9 4.240 8.499 -5.101 1.00 41.22 O ATOM 124 OD2 ASP A 9 5.567 6.852 -4.502 1.00 53.33 O ATOM 0 H ASP A 9 4.476 6.228 -7.120 1.00 34.43 H new ATOM 0 HA ASP A 9 4.740 8.992 -7.857 1.00 74.12 H new ATOM 0 HB2 ASP A 9 6.851 7.232 -6.581 1.00 5.13 H new ATOM 0 HB3 ASP A 9 6.625 8.960 -6.397 1.00 5.13 H new ATOM 129 N GLY A 10 6.503 6.702 -9.402 1.00 64.30 N ATOM 130 CA GLY A 10 7.376 6.483 -10.541 1.00 75.21 C ATOM 131 C GLY A 10 8.622 5.702 -10.175 1.00 60.32 C ATOM 132 O GLY A 10 8.776 4.545 -10.569 1.00 53.22 O ATOM 0 H GLY A 10 6.162 5.852 -8.954 1.00 64.30 H new ATOM 0 HA2 GLY A 10 6.829 5.946 -11.316 1.00 75.21 H new ATOM 0 HA3 GLY A 10 7.665 7.445 -10.963 1.00 75.21 H new ATOM 136 N ILE A 11 9.515 6.334 -9.421 1.00 52.55 N ATOM 137 CA ILE A 11 10.754 5.691 -9.004 1.00 1.15 C ATOM 138 C ILE A 11 10.473 4.431 -8.193 1.00 31.43 C ATOM 139 O ILE A 11 11.296 3.516 -8.143 1.00 11.00 O ATOM 140 CB ILE A 11 11.628 6.643 -8.165 1.00 73.12 C ATOM 141 CG1 ILE A 11 13.094 6.528 -8.586 1.00 42.01 C ATOM 142 CG2 ILE A 11 11.471 6.338 -6.683 1.00 11.21 C ATOM 143 CD1 ILE A 11 13.640 5.120 -8.496 1.00 42.21 C ATOM 0 H ILE A 11 9.403 7.291 -9.087 1.00 52.55 H new ATOM 0 HA ILE A 11 11.292 5.423 -9.913 1.00 1.15 H new ATOM 0 HB ILE A 11 11.298 7.667 -8.342 1.00 73.12 H new ATOM 0 HG12 ILE A 11 13.198 6.885 -9.611 1.00 42.01 H new ATOM 0 HG13 ILE A 11 13.697 7.184 -7.957 1.00 42.01 H new ATOM 0 HG21 ILE A 11 12.095 7.019 -6.103 1.00 11.21 H new ATOM 0 HG22 ILE A 11 10.428 6.466 -6.394 1.00 11.21 H new ATOM 0 HG23 ILE A 11 11.778 5.310 -6.489 1.00 11.21 H new ATOM 0 HD11 ILE A 11 14.684 5.114 -8.810 1.00 42.21 H new ATOM 0 HD12 ILE A 11 13.568 4.767 -7.467 1.00 42.21 H new ATOM 0 HD13 ILE A 11 13.062 4.463 -9.146 1.00 42.21 H new ATOM 155 N ILE A 12 9.305 4.389 -7.561 1.00 31.25 N ATOM 156 CA ILE A 12 8.914 3.239 -6.754 1.00 51.14 C ATOM 157 C ILE A 12 8.071 2.260 -7.565 1.00 50.51 C ATOM 158 O ILE A 12 6.852 2.403 -7.656 1.00 65.22 O ATOM 159 CB ILE A 12 8.121 3.670 -5.506 1.00 45.01 C ATOM 160 CG1 ILE A 12 8.774 4.892 -4.858 1.00 5.34 C ATOM 161 CG2 ILE A 12 8.032 2.521 -4.513 1.00 11.11 C ATOM 162 CD1 ILE A 12 8.098 5.331 -3.578 1.00 22.25 C ATOM 0 H ILE A 12 8.613 5.138 -7.592 1.00 31.25 H new ATOM 0 HA ILE A 12 9.834 2.748 -6.438 1.00 51.14 H new ATOM 0 HB ILE A 12 7.110 3.940 -5.811 1.00 45.01 H new ATOM 0 HG12 ILE A 12 9.820 4.667 -4.648 1.00 5.34 H new ATOM 0 HG13 ILE A 12 8.762 5.719 -5.568 1.00 5.34 H new ATOM 0 HG21 ILE A 12 7.469 2.841 -3.636 1.00 11.11 H new ATOM 0 HG22 ILE A 12 7.528 1.675 -4.980 1.00 11.11 H new ATOM 0 HG23 ILE A 12 9.036 2.223 -4.211 1.00 11.11 H new ATOM 0 HD11 ILE A 12 8.614 6.202 -3.174 1.00 22.25 H new ATOM 0 HD12 ILE A 12 7.059 5.588 -3.785 1.00 22.25 H new ATOM 0 HD13 ILE A 12 8.133 4.519 -2.851 1.00 22.25 H new ATOM 174 N ASN A 13 8.729 1.265 -8.151 1.00 41.51 N ATOM 175 CA ASN A 13 8.040 0.261 -8.954 1.00 0.44 C ATOM 176 C ASN A 13 7.562 -0.896 -8.083 1.00 33.52 C ATOM 177 O ASN A 13 7.106 -1.920 -8.591 1.00 75.21 O ATOM 178 CB ASN A 13 8.963 -0.262 -10.056 1.00 21.12 C ATOM 179 CG ASN A 13 9.301 0.803 -11.081 1.00 60.12 C ATOM 180 OD1 ASN A 13 8.857 0.740 -12.228 1.00 31.44 O ATOM 181 ND2 ASN A 13 10.091 1.789 -10.672 1.00 22.42 N ATOM 0 H ASN A 13 9.738 1.132 -8.085 1.00 41.51 H new ATOM 0 HA ASN A 13 7.170 0.732 -9.412 1.00 0.44 H new ATOM 0 HB2 ASN A 13 9.883 -0.636 -9.608 1.00 21.12 H new ATOM 0 HB3 ASN A 13 8.486 -1.105 -10.556 1.00 21.12 H new ATOM 0 HD21 ASN A 13 10.353 2.534 -11.318 1.00 22.42 H new ATOM 0 HD22 ASN A 13 10.436 1.801 -9.712 1.00 22.42 H new ATOM 188 N GLN A 14 7.669 -0.726 -6.769 1.00 44.51 N ATOM 189 CA GLN A 14 7.248 -1.756 -5.828 1.00 71.41 C ATOM 190 C GLN A 14 5.738 -1.716 -5.616 1.00 41.32 C ATOM 191 O GLN A 14 5.261 -1.347 -4.542 1.00 71.14 O ATOM 192 CB GLN A 14 7.968 -1.580 -4.490 1.00 34.21 C ATOM 193 CG GLN A 14 9.430 -1.995 -4.526 1.00 54.11 C ATOM 194 CD GLN A 14 10.351 -0.854 -4.910 1.00 14.53 C ATOM 195 OE1 GLN A 14 10.582 0.064 -4.122 1.00 40.31 O ATOM 196 NE2 GLN A 14 10.882 -0.905 -6.125 1.00 45.44 N ATOM 0 H GLN A 14 8.044 0.116 -6.332 1.00 44.51 H new ATOM 0 HA GLN A 14 7.512 -2.726 -6.249 1.00 71.41 H new ATOM 0 HB2 GLN A 14 7.903 -0.535 -4.187 1.00 34.21 H new ATOM 0 HB3 GLN A 14 7.451 -2.165 -3.729 1.00 34.21 H new ATOM 0 HG2 GLN A 14 9.720 -2.377 -3.547 1.00 54.11 H new ATOM 0 HG3 GLN A 14 9.554 -2.812 -5.236 1.00 54.11 H new ATOM 0 HE21 GLN A 14 10.663 -1.685 -6.745 1.00 45.44 H new ATOM 0 HE22 GLN A 14 11.509 -0.164 -6.439 1.00 45.44 H new ATOM 205 N CYS A 15 4.990 -2.096 -6.647 1.00 25.13 N ATOM 206 CA CYS A 15 3.534 -2.103 -6.575 1.00 4.43 C ATOM 207 C CYS A 15 3.009 -3.510 -6.304 1.00 4.53 C ATOM 208 O CYS A 15 2.993 -4.360 -7.194 1.00 21.43 O ATOM 209 CB CYS A 15 2.936 -1.565 -7.876 1.00 62.13 C ATOM 210 SG CYS A 15 1.155 -1.196 -7.779 1.00 72.32 S ATOM 0 H CYS A 15 5.369 -2.403 -7.543 1.00 25.13 H new ATOM 0 HA CYS A 15 3.233 -1.457 -5.750 1.00 4.43 H new ATOM 0 HB2 CYS A 15 3.469 -0.658 -8.161 1.00 62.13 H new ATOM 0 HB3 CYS A 15 3.102 -2.294 -8.669 1.00 62.13 H new ATOM 215 N CYS A 16 2.581 -3.747 -5.069 1.00 34.34 N ATOM 216 CA CYS A 16 2.055 -5.050 -4.679 1.00 10.14 C ATOM 217 C CYS A 16 0.919 -5.477 -5.604 1.00 23.51 C ATOM 218 O CYS A 16 1.033 -6.468 -6.327 1.00 10.34 O ATOM 219 CB CYS A 16 1.561 -5.011 -3.231 1.00 70.21 C ATOM 220 SG CYS A 16 2.796 -4.399 -2.040 1.00 61.40 S ATOM 0 H CYS A 16 2.588 -3.054 -4.321 1.00 34.34 H new ATOM 0 HA CYS A 16 2.861 -5.779 -4.762 1.00 10.14 H new ATOM 0 HB2 CYS A 16 0.675 -4.378 -3.177 1.00 70.21 H new ATOM 0 HB3 CYS A 16 1.254 -6.014 -2.936 1.00 70.21 H new ATOM 225 N ASP A 17 -0.174 -4.724 -5.576 1.00 34.12 N ATOM 226 CA ASP A 17 -1.331 -5.023 -6.413 1.00 23.44 C ATOM 227 C ASP A 17 -1.816 -3.772 -7.137 1.00 1.41 C ATOM 228 O ASP A 17 -1.496 -2.644 -6.761 1.00 42.21 O ATOM 229 CB ASP A 17 -2.462 -5.609 -5.566 1.00 10.42 C ATOM 230 CG ASP A 17 -2.478 -7.124 -5.589 1.00 72.32 C ATOM 231 OD1 ASP A 17 -1.629 -7.737 -4.909 1.00 43.24 O ATOM 232 OD2 ASP A 17 -3.340 -7.698 -6.288 1.00 21.20 O ATOM 0 H ASP A 17 -0.284 -3.902 -4.983 1.00 34.12 H new ATOM 0 HA ASP A 17 -1.029 -5.758 -7.159 1.00 23.44 H new ATOM 0 HB2 ASP A 17 -2.357 -5.265 -4.537 1.00 10.42 H new ATOM 0 HB3 ASP A 17 -3.418 -5.233 -5.931 1.00 10.42 H new ATOM 237 N PRO A 18 -2.606 -3.973 -8.202 1.00 14.42 N ATOM 238 CA PRO A 18 -2.994 -5.311 -8.659 1.00 3.52 C ATOM 239 C PRO A 18 -1.822 -6.079 -9.260 1.00 72.34 C ATOM 240 O PRO A 18 -1.574 -7.231 -8.902 1.00 52.34 O ATOM 241 CB PRO A 18 -4.053 -5.028 -9.727 1.00 43.43 C ATOM 242 CG PRO A 18 -3.735 -3.659 -10.223 1.00 1.05 C ATOM 243 CD PRO A 18 -3.182 -2.909 -9.042 1.00 34.31 C ATOM 0 HA PRO A 18 -3.352 -5.934 -7.840 1.00 3.52 H new ATOM 0 HB2 PRO A 18 -4.009 -5.761 -10.532 1.00 43.43 H new ATOM 0 HB3 PRO A 18 -5.059 -5.074 -9.309 1.00 43.43 H new ATOM 0 HG2 PRO A 18 -3.010 -3.697 -11.036 1.00 1.05 H new ATOM 0 HG3 PRO A 18 -4.626 -3.169 -10.614 1.00 1.05 H new ATOM 0 HD2 PRO A 18 -2.427 -2.183 -9.344 1.00 34.31 H new ATOM 0 HD3 PRO A 18 -3.961 -2.358 -8.515 1.00 34.31 H new ATOM 251 N TRP A 19 -1.106 -5.436 -10.175 1.00 5.35 N ATOM 252 CA TRP A 19 0.041 -6.060 -10.825 1.00 51.13 C ATOM 253 C TRP A 19 1.269 -5.160 -10.745 1.00 50.12 C ATOM 254 O TRP A 19 2.029 -5.215 -9.778 1.00 24.12 O ATOM 255 CB TRP A 19 -0.284 -6.372 -12.287 1.00 42.41 C ATOM 256 CG TRP A 19 -1.333 -7.430 -12.450 1.00 4.10 C ATOM 257 CD1 TRP A 19 -2.670 -7.235 -12.646 1.00 60.11 C ATOM 258 CD2 TRP A 19 -1.130 -8.847 -12.429 1.00 34.12 C ATOM 259 NE1 TRP A 19 -3.311 -8.446 -12.748 1.00 55.10 N ATOM 260 CE2 TRP A 19 -2.389 -9.450 -12.619 1.00 31.30 C ATOM 261 CE3 TRP A 19 -0.009 -9.665 -12.270 1.00 23.22 C ATOM 262 CZ2 TRP A 19 -2.554 -10.832 -12.653 1.00 34.43 C ATOM 263 CZ3 TRP A 19 -0.174 -11.037 -12.303 1.00 55.32 C ATOM 264 CH2 TRP A 19 -1.439 -11.609 -12.494 1.00 71.32 C ATOM 0 H TRP A 19 -1.299 -4.483 -10.484 1.00 5.35 H new ATOM 0 HA TRP A 19 0.262 -6.991 -10.302 1.00 51.13 H new ATOM 0 HB2 TRP A 19 -0.619 -5.459 -12.780 1.00 42.41 H new ATOM 0 HB3 TRP A 19 0.626 -6.692 -12.794 1.00 42.41 H new ATOM 0 HD1 TRP A 19 -3.153 -6.271 -12.711 1.00 60.11 H new ATOM 0 HE1 TRP A 19 -4.312 -8.576 -12.896 1.00 55.10 H new ATOM 0 HE3 TRP A 19 0.970 -9.233 -12.124 1.00 23.22 H new ATOM 0 HZ2 TRP A 19 -3.528 -11.275 -12.800 1.00 34.43 H new ATOM 0 HZ3 TRP A 19 0.686 -11.679 -12.180 1.00 55.32 H new ATOM 0 HH2 TRP A 19 -1.536 -12.684 -12.516 1.00 71.32 H new ATOM 275 N LEU A 20 1.458 -4.332 -11.767 1.00 13.45 N ATOM 276 CA LEU A 20 2.595 -3.419 -11.811 1.00 54.42 C ATOM 277 C LEU A 20 2.143 -2.003 -12.154 1.00 13.44 C ATOM 278 O LEU A 20 1.057 -1.800 -12.698 1.00 34.44 O ATOM 279 CB LEU A 20 3.621 -3.901 -12.838 1.00 1.23 C ATOM 280 CG LEU A 20 3.054 -4.565 -14.093 1.00 41.20 C ATOM 281 CD1 LEU A 20 2.122 -3.612 -14.826 1.00 20.41 C ATOM 282 CD2 LEU A 20 4.180 -5.023 -15.009 1.00 13.40 C ATOM 0 H LEU A 20 0.839 -4.274 -12.576 1.00 13.45 H new ATOM 0 HA LEU A 20 3.057 -3.405 -10.824 1.00 54.42 H new ATOM 0 HB2 LEU A 20 4.227 -3.048 -13.145 1.00 1.23 H new ATOM 0 HB3 LEU A 20 4.291 -4.608 -12.348 1.00 1.23 H new ATOM 0 HG LEU A 20 2.480 -5.441 -13.790 1.00 41.20 H new ATOM 0 HD11 LEU A 20 1.728 -4.102 -15.717 1.00 20.41 H new ATOM 0 HD12 LEU A 20 1.297 -3.333 -14.170 1.00 20.41 H new ATOM 0 HD13 LEU A 20 2.672 -2.717 -15.117 1.00 20.41 H new ATOM 0 HD21 LEU A 20 3.758 -5.493 -15.897 1.00 13.40 H new ATOM 0 HD22 LEU A 20 4.781 -4.163 -15.305 1.00 13.40 H new ATOM 0 HD23 LEU A 20 4.808 -5.741 -14.482 1.00 13.40 H new ATOM 294 N CYS A 21 2.984 -1.025 -11.833 1.00 52.03 N ATOM 295 CA CYS A 21 2.673 0.373 -12.108 1.00 71.40 C ATOM 296 C CYS A 21 3.166 0.777 -13.494 1.00 45.41 C ATOM 297 O CYS A 21 4.339 0.600 -13.825 1.00 24.32 O ATOM 298 CB CYS A 21 3.304 1.275 -11.046 1.00 52.42 C ATOM 299 SG CYS A 21 2.191 1.687 -9.664 1.00 22.03 S ATOM 0 H CYS A 21 3.886 -1.175 -11.382 1.00 52.03 H new ATOM 0 HA CYS A 21 1.590 0.492 -12.079 1.00 71.40 H new ATOM 0 HB2 CYS A 21 4.193 0.784 -10.649 1.00 52.42 H new ATOM 0 HB3 CYS A 21 3.635 2.199 -11.520 1.00 52.42 H new ATOM 304 N THR A 22 2.263 1.323 -14.302 1.00 53.31 N ATOM 305 CA THR A 22 2.605 1.753 -15.652 1.00 73.31 C ATOM 306 C THR A 22 1.822 2.999 -16.048 1.00 15.24 C ATOM 307 O THR A 22 0.616 3.103 -15.818 1.00 43.25 O ATOM 308 CB THR A 22 2.331 0.640 -16.682 1.00 1.12 C ATOM 309 OG1 THR A 22 3.116 -0.517 -16.373 1.00 45.23 O ATOM 310 CG2 THR A 22 2.652 1.116 -18.091 1.00 35.03 C ATOM 0 H THR A 22 1.288 1.478 -14.045 1.00 53.31 H new ATOM 0 HA THR A 22 3.671 1.983 -15.650 1.00 73.31 H new ATOM 0 HB THR A 22 1.273 0.384 -16.635 1.00 1.12 H new ATOM 0 HG1 THR A 22 2.935 -1.220 -17.031 1.00 45.23 H new ATOM 0 HG21 THR A 22 2.451 0.314 -18.801 1.00 35.03 H new ATOM 0 HG22 THR A 22 2.032 1.979 -18.334 1.00 35.03 H new ATOM 0 HG23 THR A 22 3.704 1.397 -18.149 1.00 35.03 H new ATOM 318 N PRO A 23 2.520 3.969 -16.657 1.00 14.23 N ATOM 319 CA PRO A 23 3.955 3.857 -16.934 1.00 74.22 C ATOM 320 C PRO A 23 4.797 3.913 -15.664 1.00 53.32 C ATOM 321 O PRO A 23 4.304 4.216 -14.577 1.00 64.10 O ATOM 322 CB PRO A 23 4.241 5.072 -17.820 1.00 72.10 C ATOM 323 CG PRO A 23 3.183 6.058 -17.463 1.00 50.43 C ATOM 324 CD PRO A 23 1.962 5.250 -17.121 1.00 12.50 C ATOM 0 HA PRO A 23 4.207 2.904 -17.399 1.00 74.22 H new ATOM 0 HB2 PRO A 23 5.237 5.474 -17.632 1.00 72.10 H new ATOM 0 HB3 PRO A 23 4.198 4.810 -18.877 1.00 72.10 H new ATOM 0 HG2 PRO A 23 3.492 6.674 -16.619 1.00 50.43 H new ATOM 0 HG3 PRO A 23 2.983 6.734 -18.294 1.00 50.43 H new ATOM 0 HD2 PRO A 23 1.365 5.732 -16.347 1.00 12.50 H new ATOM 0 HD3 PRO A 23 1.313 5.116 -17.987 1.00 12.50 H new ATOM 332 N PRO A 24 6.097 3.616 -15.802 1.00 24.01 N ATOM 333 CA PRO A 24 7.036 3.627 -14.676 1.00 15.24 C ATOM 334 C PRO A 24 7.311 5.037 -14.165 1.00 3.21 C ATOM 335 O PRO A 24 7.978 5.219 -13.146 1.00 24.32 O ATOM 336 CB PRO A 24 8.307 3.014 -15.267 1.00 44.42 C ATOM 337 CG PRO A 24 8.217 3.290 -16.728 1.00 54.54 C ATOM 338 CD PRO A 24 6.752 3.246 -17.068 1.00 4.51 C ATOM 0 HA PRO A 24 6.646 3.084 -13.815 1.00 15.24 H new ATOM 0 HB2 PRO A 24 9.201 3.462 -14.834 1.00 44.42 H new ATOM 0 HB3 PRO A 24 8.359 1.943 -15.069 1.00 44.42 H new ATOM 0 HG2 PRO A 24 8.644 4.263 -16.968 1.00 54.54 H new ATOM 0 HG3 PRO A 24 8.773 2.548 -17.300 1.00 54.54 H new ATOM 0 HD2 PRO A 24 6.504 3.944 -17.868 1.00 4.51 H new ATOM 0 HD3 PRO A 24 6.447 2.255 -17.404 1.00 4.51 H new ATOM 346 N ILE A 25 6.794 6.032 -14.878 1.00 61.43 N ATOM 347 CA ILE A 25 6.984 7.425 -14.495 1.00 51.14 C ATOM 348 C ILE A 25 5.836 7.916 -13.620 1.00 54.13 C ATOM 349 O ILE A 25 6.013 8.165 -12.427 1.00 64.55 O ATOM 350 CB ILE A 25 7.100 8.338 -15.731 1.00 34.33 C ATOM 351 CG1 ILE A 25 8.013 7.699 -16.780 1.00 14.44 C ATOM 352 CG2 ILE A 25 7.623 9.709 -15.329 1.00 74.22 C ATOM 353 CD1 ILE A 25 8.179 8.539 -18.027 1.00 32.30 C ATOM 0 H ILE A 25 6.240 5.899 -15.724 1.00 61.43 H new ATOM 0 HA ILE A 25 7.915 7.473 -13.930 1.00 51.14 H new ATOM 0 HB ILE A 25 6.109 8.463 -16.167 1.00 34.33 H new ATOM 0 HG12 ILE A 25 8.993 7.522 -16.338 1.00 14.44 H new ATOM 0 HG13 ILE A 25 7.608 6.726 -17.058 1.00 14.44 H new ATOM 0 HG21 ILE A 25 7.700 10.343 -16.213 1.00 74.22 H new ATOM 0 HG22 ILE A 25 6.938 10.165 -14.614 1.00 74.22 H new ATOM 0 HG23 ILE A 25 8.607 9.603 -14.872 1.00 74.22 H new ATOM 0 HD11 ILE A 25 8.838 8.025 -18.727 1.00 32.30 H new ATOM 0 HD12 ILE A 25 7.206 8.695 -18.493 1.00 32.30 H new ATOM 0 HD13 ILE A 25 8.613 9.503 -17.761 1.00 32.30 H new ATOM 365 N ILE A 26 4.658 8.052 -14.221 1.00 0.05 N ATOM 366 CA ILE A 26 3.480 8.510 -13.495 1.00 12.30 C ATOM 367 C ILE A 26 2.201 7.975 -14.130 1.00 33.14 C ATOM 368 O ILE A 26 1.910 8.251 -15.293 1.00 31.53 O ATOM 369 CB ILE A 26 3.411 10.048 -13.447 1.00 50.10 C ATOM 370 CG1 ILE A 26 4.442 10.596 -12.458 1.00 32.11 C ATOM 371 CG2 ILE A 26 2.010 10.504 -13.067 1.00 61.03 C ATOM 372 CD1 ILE A 26 5.742 11.011 -13.109 1.00 5.42 C ATOM 0 H ILE A 26 4.495 7.852 -15.208 1.00 0.05 H new ATOM 0 HA ILE A 26 3.567 8.126 -12.478 1.00 12.30 H new ATOM 0 HB ILE A 26 3.643 10.438 -14.438 1.00 50.10 H new ATOM 0 HG12 ILE A 26 4.015 11.454 -11.939 1.00 32.11 H new ATOM 0 HG13 ILE A 26 4.649 9.837 -11.703 1.00 32.11 H new ATOM 0 HG21 ILE A 26 1.977 11.593 -13.037 1.00 61.03 H new ATOM 0 HG22 ILE A 26 1.296 10.140 -13.806 1.00 61.03 H new ATOM 0 HG23 ILE A 26 1.752 10.106 -12.086 1.00 61.03 H new ATOM 0 HD11 ILE A 26 6.425 11.389 -12.349 1.00 5.42 H new ATOM 0 HD12 ILE A 26 6.192 10.151 -13.605 1.00 5.42 H new ATOM 0 HD13 ILE A 26 5.548 11.793 -13.844 1.00 5.42 H new ATOM 384 N GLY A 27 1.438 7.208 -13.356 1.00 2.45 N ATOM 385 CA GLY A 27 0.198 6.648 -13.858 1.00 72.34 C ATOM 386 C GLY A 27 -0.583 5.914 -12.786 1.00 74.04 C ATOM 387 O GLY A 27 -0.622 6.343 -11.633 1.00 74.00 O ATOM 0 H GLY A 27 1.658 6.965 -12.390 1.00 2.45 H new ATOM 0 HA2 GLY A 27 -0.418 7.448 -14.269 1.00 72.34 H new ATOM 0 HA3 GLY A 27 0.418 5.963 -14.677 1.00 72.34 H new ATOM 391 N PHE A 28 -1.209 4.805 -13.167 1.00 11.11 N ATOM 392 CA PHE A 28 -1.996 4.011 -12.230 1.00 42.31 C ATOM 393 C PHE A 28 -1.618 2.535 -12.317 1.00 10.42 C ATOM 394 O PHE A 28 -1.366 2.010 -13.401 1.00 61.15 O ATOM 395 CB PHE A 28 -3.490 4.184 -12.511 1.00 42.33 C ATOM 396 CG PHE A 28 -3.957 5.608 -12.413 1.00 53.32 C ATOM 397 CD1 PHE A 28 -4.119 6.215 -11.178 1.00 70.20 C ATOM 398 CD2 PHE A 28 -4.235 6.340 -13.556 1.00 55.33 C ATOM 399 CE1 PHE A 28 -4.549 7.525 -11.084 1.00 43.21 C ATOM 400 CE2 PHE A 28 -4.665 7.651 -13.469 1.00 0.03 C ATOM 401 CZ PHE A 28 -4.823 8.244 -12.231 1.00 70.22 C ATOM 0 H PHE A 28 -1.187 4.436 -14.118 1.00 11.11 H new ATOM 0 HA PHE A 28 -1.780 4.365 -11.222 1.00 42.31 H new ATOM 0 HB2 PHE A 28 -3.710 3.806 -13.509 1.00 42.33 H new ATOM 0 HB3 PHE A 28 -4.057 3.575 -11.807 1.00 42.33 H new ATOM 0 HD1 PHE A 28 -3.907 5.657 -10.278 1.00 70.20 H new ATOM 0 HD2 PHE A 28 -4.114 5.881 -14.526 1.00 55.33 H new ATOM 0 HE1 PHE A 28 -4.671 7.986 -10.115 1.00 43.21 H new ATOM 0 HE2 PHE A 28 -4.877 8.211 -14.368 1.00 0.03 H new ATOM 0 HZ PHE A 28 -5.160 9.268 -12.160 1.00 70.22 H new ATOM 411 N CYS A 29 -1.580 1.872 -11.166 1.00 53.10 N ATOM 412 CA CYS A 29 -1.233 0.457 -11.109 1.00 44.44 C ATOM 413 C CYS A 29 -2.381 -0.406 -11.623 1.00 70.05 C ATOM 414 O CYS A 29 -3.523 -0.265 -11.184 1.00 72.42 O ATOM 415 CB CYS A 29 -0.879 0.055 -9.676 1.00 71.43 C ATOM 416 SG CYS A 29 0.280 -1.346 -9.562 1.00 73.31 S ATOM 0 H CYS A 29 -1.785 2.292 -10.260 1.00 53.10 H new ATOM 0 HA CYS A 29 -0.366 0.295 -11.749 1.00 44.44 H new ATOM 0 HB2 CYS A 29 -0.445 0.915 -9.166 1.00 71.43 H new ATOM 0 HB3 CYS A 29 -1.796 -0.201 -9.145 1.00 71.43 H new ATOM 421 N LEU A 30 -2.070 -1.299 -12.556 1.00 73.42 N ATOM 422 CA LEU A 30 -3.076 -2.187 -13.131 1.00 5.22 C ATOM 423 C LEU A 30 -2.478 -3.554 -13.446 1.00 71.34 C ATOM 424 O LEU A 30 -1.359 -3.653 -13.949 1.00 71.13 O ATOM 425 CB LEU A 30 -3.664 -1.569 -14.401 1.00 24.14 C ATOM 426 CG LEU A 30 -2.688 -1.362 -15.560 1.00 75.21 C ATOM 427 CD1 LEU A 30 -3.437 -1.301 -16.883 1.00 0.55 C ATOM 428 CD2 LEU A 30 -1.870 -0.097 -15.349 1.00 63.01 C ATOM 0 H LEU A 30 -1.130 -1.428 -12.931 1.00 73.42 H new ATOM 0 HA LEU A 30 -3.871 -2.319 -12.397 1.00 5.22 H new ATOM 0 HB2 LEU A 30 -4.479 -2.205 -14.747 1.00 24.14 H new ATOM 0 HB3 LEU A 30 -4.101 -0.604 -14.143 1.00 24.14 H new ATOM 0 HG LEU A 30 -2.005 -2.211 -15.591 1.00 75.21 H new ATOM 0 HD11 LEU A 30 -2.727 -1.153 -17.697 1.00 0.55 H new ATOM 0 HD12 LEU A 30 -3.978 -2.235 -17.038 1.00 0.55 H new ATOM 0 HD13 LEU A 30 -4.144 -0.471 -16.863 1.00 0.55 H new ATOM 0 HD21 LEU A 30 -1.181 0.034 -16.183 1.00 63.01 H new ATOM 0 HD22 LEU A 30 -2.538 0.763 -15.291 1.00 63.01 H new ATOM 0 HD23 LEU A 30 -1.304 -0.180 -14.421 1.00 63.01 H new