USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU OE1 :...(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU OE1 :...(NH2R) USER MOD Single : A 1 GLY N :NH3+ 162:sc= -0.163 (180deg=-0.231) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= -0.148 (180deg=-0.643) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0561 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.0946 K(o=-0.095,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.035 -0.308 3.335 1.00 62.34 N ATOM 2 CA GLY A 1 -0.089 -0.216 1.892 1.00 74.25 C ATOM 3 C GLY A 1 -0.518 1.164 1.435 1.00 11.45 C ATOM 4 O GLY A 1 -1.522 1.310 0.737 1.00 74.31 O ATOM 0 H2 GLY A 1 0.027 -1.308 3.621 1.00 62.34 H new ATOM 0 HA2 GLY A 1 0.866 -0.467 1.431 1.00 74.25 H new ATOM 0 HA3 GLY A 1 -0.814 -0.952 1.545 1.00 74.25 H new ATOM 8 N VAL A 2 0.243 2.180 1.829 1.00 3.20 N ATOM 9 CA VAL A 2 -0.065 3.556 1.455 1.00 22.34 C ATOM 10 C VAL A 2 1.191 4.419 1.455 1.00 42.34 C ATOM 11 O VAL A 2 1.438 5.176 0.515 1.00 30.45 O ATOM 12 CB VAL A 2 -1.103 4.178 2.408 1.00 63.42 C ATOM 13 CG1 VAL A 2 -2.495 3.649 2.100 1.00 34.40 C ATOM 14 CG2 VAL A 2 -0.727 3.903 3.856 1.00 0.11 C ATOM 0 H VAL A 2 1.077 2.077 2.407 1.00 3.20 H new ATOM 0 HA VAL A 2 -0.481 3.525 0.448 1.00 22.34 H new ATOM 0 HB VAL A 2 -1.110 5.257 2.257 1.00 63.42 H new ATOM 0 HG11 VAL A 2 -3.215 4.100 2.783 1.00 34.40 H new ATOM 0 HG12 VAL A 2 -2.761 3.902 1.074 1.00 34.40 H new ATOM 0 HG13 VAL A 2 -2.508 2.566 2.222 1.00 34.40 H new ATOM 0 HG21 VAL A 2 -1.471 4.349 4.516 1.00 0.11 H new ATOM 0 HG22 VAL A 2 -0.691 2.827 4.025 1.00 0.11 H new ATOM 0 HG23 VAL A 2 0.251 4.336 4.066 1.00 0.11 H new ATOM 24 N LEU A 3 1.983 4.301 2.515 1.00 3.24 N ATOM 25 CA LEU A 3 3.216 5.071 2.638 1.00 4.33 C ATOM 26 C LEU A 3 3.907 4.785 3.968 1.00 31.14 C ATOM 27 O LEU A 3 3.273 4.791 5.022 1.00 61.12 O ATOM 28 CB LEU A 3 2.921 6.567 2.515 1.00 32.30 C ATOM 29 CG LEU A 3 3.935 7.507 3.169 1.00 12.33 C ATOM 30 CD1 LEU A 3 5.301 7.355 2.517 1.00 51.20 C ATOM 31 CD2 LEU A 3 3.458 8.950 3.082 1.00 22.20 C ATOM 0 H LEU A 3 1.794 3.680 3.301 1.00 3.24 H new ATOM 0 HA LEU A 3 3.884 4.771 1.831 1.00 4.33 H new ATOM 0 HB2 LEU A 3 2.853 6.818 1.456 1.00 32.30 H new ATOM 0 HB3 LEU A 3 1.941 6.761 2.952 1.00 32.30 H new ATOM 0 HG LEU A 3 4.025 7.238 4.221 1.00 12.33 H new ATOM 0 HD11 LEU A 3 6.010 8.031 2.995 1.00 51.20 H new ATOM 0 HD12 LEU A 3 5.646 6.328 2.631 1.00 51.20 H new ATOM 0 HD13 LEU A 3 5.227 7.597 1.457 1.00 51.20 H new ATOM 0 HD21 LEU A 3 4.192 9.605 3.552 1.00 22.20 H new ATOM 0 HD22 LEU A 3 3.339 9.231 2.036 1.00 22.20 H new ATOM 0 HD23 LEU A 3 2.502 9.049 3.596 1.00 22.20 H new ATOM 43 N GLY A 4 5.212 4.536 3.910 1.00 61.02 N ATOM 44 CA GLY A 4 5.967 4.253 5.116 1.00 4.32 C ATOM 45 C GLY A 4 7.412 3.900 4.826 1.00 61.44 C ATOM 46 O GLY A 4 8.154 4.706 4.264 1.00 63.24 O ATOM 0 H GLY A 4 5.759 4.525 3.049 1.00 61.02 H new ATOM 0 HA2 GLY A 4 5.933 5.121 5.774 1.00 4.32 H new ATOM 0 HA3 GLY A 4 5.495 3.429 5.651 1.00 4.32 H new ATOM 50 N ASN A 5 7.814 2.693 5.211 1.00 14.04 N ATOM 51 CA ASN A 5 9.182 2.237 4.990 1.00 32.54 C ATOM 52 C ASN A 5 9.234 0.718 4.862 1.00 3.12 C ATOM 53 O ASN A 5 9.388 0.182 3.764 1.00 64.31 O ATOM 54 CB ASN A 5 10.085 2.694 6.138 1.00 63.13 C ATOM 55 CG ASN A 5 11.511 2.202 5.982 1.00 34.53 C ATOM 56 OD1 ASN A 5 12.051 2.170 4.876 1.00 21.44 O ATOM 57 ND2 ASN A 5 12.128 1.814 7.092 1.00 5.14 N ATOM 0 H ASN A 5 7.213 2.014 5.677 1.00 14.04 H new ATOM 0 HA ASN A 5 9.539 2.675 4.058 1.00 32.54 H new ATOM 0 HB2 ASN A 5 10.082 3.783 6.187 1.00 63.13 H new ATOM 0 HB3 ASN A 5 9.679 2.331 7.082 1.00 63.13 H new ATOM 0 HD21 ASN A 5 13.088 1.472 7.049 1.00 5.14 H new ATOM 0 HD22 ASN A 5 11.642 1.858 7.988 1.00 5.14 H new ATOM 64 N ASP A 6 9.104 0.029 5.990 1.00 35.02 N ATOM 65 CA ASP A 6 9.135 -1.429 6.004 1.00 35.45 C ATOM 66 C ASP A 6 8.020 -2.004 5.136 1.00 42.10 C ATOM 67 O ASP A 6 8.221 -2.279 3.953 1.00 34.45 O ATOM 68 CB ASP A 6 9.003 -1.949 7.436 1.00 42.25 C ATOM 69 CG ASP A 6 8.812 -3.452 7.491 1.00 51.25 C ATOM 70 OD1 ASP A 6 9.789 -4.185 7.229 1.00 73.53 O ATOM 71 OD2 ASP A 6 7.686 -3.896 7.797 1.00 43.20 O1- ATOM 0 H ASP A 6 8.976 0.457 6.907 1.00 35.02 H new ATOM 0 HA ASP A 6 10.093 -1.752 5.595 1.00 35.45 H new ATOM 0 HB2 ASP A 6 9.895 -1.678 8.001 1.00 42.25 H new ATOM 0 HB3 ASP A 6 8.158 -1.460 7.920 1.00 42.25 H new ATOM 76 N ALA A 7 6.846 -2.184 5.732 1.00 75.22 N ATOM 77 CA ALA A 7 5.700 -2.726 5.013 1.00 14.22 C ATOM 78 C ALA A 7 4.494 -2.874 5.935 1.00 42.45 C ATOM 79 O ALA A 7 4.622 -2.799 7.156 1.00 44.53 O ATOM 80 CB ALA A 7 6.055 -4.065 4.386 1.00 62.52 C ATOM 0 H ALA A 7 6.664 -1.962 6.711 1.00 75.22 H new ATOM 0 HA ALA A 7 5.435 -2.026 4.221 1.00 14.22 H new ATOM 0 HB1 ALA A 7 5.190 -4.458 3.852 1.00 62.52 H new ATOM 0 HB2 ALA A 7 6.882 -3.932 3.688 1.00 62.52 H new ATOM 0 HB3 ALA A 7 6.348 -4.766 5.167 1.00 62.52 H new ATOM 86 N GLU A 8 3.323 -3.084 5.341 1.00 11.14 N ATOM 87 CA GLU A 8 2.094 -3.241 6.110 1.00 75.51 C ATOM 88 C GLU A 8 1.465 -4.608 5.858 1.00 42.04 C ATOM 89 O GLU A 8 0.536 -5.014 6.554 1.00 2.14 O ATOM 90 CB GLU A 8 1.098 -2.135 5.754 1.00 13.23 C ATOM 91 CG GLU A 8 0.252 -2.449 4.532 1.00 32.11 C ATOM 92 CD GLU A 8 -0.767 -1.367 4.234 1.00 1.44 C ATOM 93 OE1 GLU A 8 -0.565 -0.220 4.685 1.00 41.33 O ATOM 0 H GLU A 8 3.200 -3.149 4.331 1.00 11.14 H new ATOM 0 HA GLU A 8 2.346 -3.166 7.168 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.441 -1.962 6.606 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.644 -1.208 5.579 1.00 13.23 H new ATOM 0 HG2 GLU A 8 0.903 -2.578 3.667 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.264 -3.397 4.686 1.00 32.11 H new ATOM 100 N GLY A 9 1.979 -5.313 4.855 1.00 41.22 N ATOM 101 CA GLY A 9 1.456 -6.627 4.527 1.00 65.24 C ATOM 102 C GLY A 9 1.528 -6.925 3.042 1.00 63.20 C ATOM 103 O GLY A 9 1.543 -8.088 2.637 1.00 4.01 O ATOM 0 H GLY A 9 2.748 -4.998 4.264 1.00 41.22 H new ATOM 0 HA2 GLY A 9 2.017 -7.385 5.074 1.00 65.24 H new ATOM 0 HA3 GLY A 9 0.420 -6.696 4.859 1.00 65.24 H new ATOM 107 N ILE A 10 1.571 -5.874 2.230 1.00 24.13 N ATOM 108 CA ILE A 10 1.642 -6.031 0.783 1.00 13.42 C ATOM 109 C ILE A 10 3.089 -6.093 0.306 1.00 15.31 C ATOM 110 O ILE A 10 4.016 -5.784 1.056 1.00 52.41 O ATOM 111 CB ILE A 10 0.923 -4.878 0.057 1.00 34.13 C ATOM 112 CG1 ILE A 10 -0.224 -4.341 0.916 1.00 0.23 C ATOM 113 CG2 ILE A 10 0.405 -5.345 -1.295 1.00 73.34 C ATOM 114 CD1 ILE A 10 -1.236 -5.398 1.301 1.00 3.24 C ATOM 0 H ILE A 10 1.558 -4.905 2.550 1.00 24.13 H new ATOM 0 HA ILE A 10 1.143 -6.970 0.543 1.00 13.42 H new ATOM 0 HB ILE A 10 1.637 -4.071 -0.108 1.00 34.13 H new ATOM 0 HG12 ILE A 10 0.188 -3.897 1.822 1.00 0.23 H new ATOM 0 HG13 ILE A 10 -0.732 -3.544 0.373 1.00 0.23 H new ATOM 0 HG21 ILE A 10 -0.101 -4.519 -1.796 1.00 73.34 H new ATOM 0 HG22 ILE A 10 1.241 -5.684 -1.907 1.00 73.34 H new ATOM 0 HG23 ILE A 10 -0.297 -6.167 -1.152 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -2.020 -4.947 1.909 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -1.676 -5.826 0.400 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -0.742 -6.184 1.872 1.00 3.24 H new ATOM 126 N THR A 11 3.277 -6.493 -0.948 1.00 22.22 N ATOM 127 CA THR A 11 4.611 -6.596 -1.526 1.00 42.12 C ATOM 128 C THR A 11 4.911 -5.406 -2.430 1.00 5.54 C ATOM 129 O THR A 11 6.065 -5.153 -2.779 1.00 30.15 O ATOM 130 CB THR A 11 4.774 -7.896 -2.336 1.00 52.23 C ATOM 131 OG1 THR A 11 4.382 -9.020 -1.541 1.00 51.32 O ATOM 132 CG2 THR A 11 6.213 -8.070 -2.795 1.00 24.35 C ATOM 0 H THR A 11 2.522 -6.751 -1.583 1.00 22.22 H new ATOM 0 HA THR A 11 5.316 -6.605 -0.695 1.00 42.12 H new ATOM 0 HB THR A 11 4.134 -7.833 -3.216 1.00 52.23 H new ATOM 0 HG1 THR A 11 4.487 -9.843 -2.063 1.00 51.32 H new ATOM 0 HG21 THR A 11 6.304 -8.995 -3.365 1.00 24.35 H new ATOM 0 HG22 THR A 11 6.499 -7.227 -3.424 1.00 24.35 H new ATOM 0 HG23 THR A 11 6.869 -8.114 -1.926 1.00 24.35 H new ATOM 140 N LEU A 12 3.866 -4.677 -2.806 1.00 42.33 N ATOM 141 CA LEU A 12 4.018 -3.511 -3.671 1.00 52.12 C ATOM 142 C LEU A 12 5.088 -2.568 -3.130 1.00 23.43 C ATOM 143 O LEU A 12 5.553 -2.722 -2.000 1.00 15.54 O ATOM 144 CB LEU A 12 2.686 -2.769 -3.798 1.00 32.55 C ATOM 145 CG LEU A 12 1.511 -3.587 -4.335 1.00 74.22 C ATOM 146 CD1 LEU A 12 0.194 -3.042 -3.803 1.00 72.55 C ATOM 147 CD2 LEU A 12 1.513 -3.589 -5.856 1.00 74.22 C ATOM 0 H LEU A 12 2.905 -4.872 -2.526 1.00 42.33 H new ATOM 0 HA LEU A 12 4.330 -3.858 -4.656 1.00 52.12 H new ATOM 0 HB2 LEU A 12 2.414 -2.381 -2.816 1.00 32.55 H new ATOM 0 HB3 LEU A 12 2.833 -1.909 -4.451 1.00 32.55 H new ATOM 0 HG LEU A 12 1.622 -4.615 -3.990 1.00 74.22 H new ATOM 0 HD11 LEU A 12 -0.631 -3.636 -4.196 1.00 72.55 H new ATOM 0 HD12 LEU A 12 0.192 -3.093 -2.714 1.00 72.55 H new ATOM 0 HD13 LEU A 12 0.076 -2.005 -4.117 1.00 72.55 H new ATOM 0 HD21 LEU A 12 0.670 -4.176 -6.220 1.00 74.22 H new ATOM 0 HD22 LEU A 12 1.427 -2.566 -6.221 1.00 74.22 H new ATOM 0 HD23 LEU A 12 2.443 -4.027 -6.218 1.00 74.22 H new ATOM 159 N LEU A 13 5.475 -1.592 -3.944 1.00 42.53 N ATOM 160 CA LEU A 13 6.489 -0.622 -3.548 1.00 43.11 C ATOM 161 C LEU A 13 5.951 0.323 -2.478 1.00 14.51 C ATOM 162 O LEU A 13 6.480 0.411 -1.370 1.00 22.33 O ATOM 163 CB LEU A 13 6.959 0.180 -4.763 1.00 5.32 C ATOM 164 CG LEU A 13 7.389 1.622 -4.490 1.00 14.01 C ATOM 165 CD1 LEU A 13 8.522 1.658 -3.475 1.00 73.32 C ATOM 166 CD2 LEU A 13 7.807 2.307 -5.783 1.00 3.10 C ATOM 0 H LEU A 13 5.101 -1.452 -4.883 1.00 42.53 H new ATOM 0 HA LEU A 13 7.335 -1.168 -3.132 1.00 43.11 H new ATOM 0 HB2 LEU A 13 7.797 -0.347 -5.220 1.00 5.32 H new ATOM 0 HB3 LEU A 13 6.153 0.195 -5.497 1.00 5.32 H new ATOM 0 HG LEU A 13 6.539 2.162 -4.074 1.00 14.01 H new ATOM 0 HD11 LEU A 13 8.815 2.692 -3.293 1.00 73.32 H new ATOM 0 HD12 LEU A 13 8.188 1.206 -2.541 1.00 73.32 H new ATOM 0 HD13 LEU A 13 9.376 1.102 -3.863 1.00 73.32 H new ATOM 0 HD21 LEU A 13 8.110 3.332 -5.570 1.00 3.10 H new ATOM 0 HD22 LEU A 13 8.643 1.767 -6.227 1.00 3.10 H new ATOM 0 HD23 LEU A 13 6.968 2.314 -6.479 1.00 3.10 H new ATOM 178 N PRO A 14 4.872 1.045 -2.814 1.00 44.14 N ATOM 179 CA PRO A 14 4.236 1.994 -1.896 1.00 1.44 C ATOM 180 C PRO A 14 3.530 1.296 -0.739 1.00 24.23 C ATOM 181 O PRO A 14 2.332 1.014 -0.808 1.00 42.45 O ATOM 182 CB PRO A 14 3.222 2.720 -2.782 1.00 53.41 C ATOM 183 CG PRO A 14 2.919 1.758 -3.878 1.00 61.43 C ATOM 184 CD PRO A 14 4.189 0.990 -4.118 1.00 25.12 C ATOM 0 HA PRO A 14 4.963 2.657 -1.427 1.00 1.44 H new ATOM 0 HB2 PRO A 14 2.323 2.980 -2.223 1.00 53.41 H new ATOM 0 HB3 PRO A 14 3.633 3.650 -3.174 1.00 53.41 H new ATOM 0 HG2 PRO A 14 2.106 1.089 -3.596 1.00 61.43 H new ATOM 0 HG3 PRO A 14 2.603 2.281 -4.780 1.00 61.43 H new ATOM 0 HD2 PRO A 14 3.986 -0.037 -4.423 1.00 25.12 H new ATOM 0 HD3 PRO A 14 4.790 1.444 -4.906 1.00 25.12 H new ATOM 192 N LEU A 15 4.277 1.019 0.324 1.00 25.00 N ATOM 193 CA LEU A 15 3.721 0.353 1.498 1.00 63.21 C ATOM 194 C LEU A 15 3.821 1.248 2.729 1.00 33.43 C ATOM 195 O LEU A 15 4.339 2.363 2.659 1.00 14.01 O ATOM 196 CB LEU A 15 4.450 -0.967 1.752 1.00 13.14 C ATOM 197 CG LEU A 15 3.875 -2.198 1.049 1.00 53.31 C ATOM 198 CD1 LEU A 15 2.755 -2.810 1.876 1.00 63.42 C ATOM 199 CD2 LEU A 15 3.376 -1.833 -0.341 1.00 12.54 C ATOM 0 H LEU A 15 5.269 1.245 0.398 1.00 25.00 H new ATOM 0 HA LEU A 15 2.668 0.148 1.305 1.00 63.21 H new ATOM 0 HB2 LEU A 15 5.489 -0.850 1.444 1.00 13.14 H new ATOM 0 HB3 LEU A 15 4.455 -1.156 2.826 1.00 13.14 H new ATOM 0 HG LEU A 15 4.669 -2.938 0.946 1.00 53.31 H new ATOM 0 HD11 LEU A 15 2.358 -3.684 1.360 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.143 -3.108 2.850 1.00 63.42 H new ATOM 0 HD13 LEU A 15 1.960 -2.077 2.011 1.00 63.42 H new ATOM 0 HD21 LEU A 15 2.970 -2.721 -0.827 1.00 12.54 H new ATOM 0 HD22 LEU A 15 2.597 -1.075 -0.260 1.00 12.54 H new ATOM 0 HD23 LEU A 15 4.203 -1.441 -0.933 1.00 12.54 H new ATOM 211 N CYS A 16 3.323 0.751 3.856 1.00 61.13 N ATOM 212 CA CYS A 16 3.357 1.504 5.105 1.00 24.35 C ATOM 213 C CYS A 16 4.486 1.012 6.006 1.00 71.34 C ATOM 214 O CYS A 16 5.165 0.034 5.692 1.00 1.25 O ATOM 215 CB CYS A 16 2.018 1.382 5.834 1.00 2.42 C ATOM 216 SG CYS A 16 1.495 2.904 6.688 1.00 15.21 S ATOM 0 H CYS A 16 2.891 -0.170 3.931 1.00 61.13 H new ATOM 0 HA CYS A 16 3.538 2.552 4.864 1.00 24.35 H new ATOM 0 HB2 CYS A 16 1.249 1.099 5.115 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.085 0.574 6.563 1.00 2.42 H new ATOM 221 N PHE A 17 4.682 1.698 7.127 1.00 24.31 N ATOM 222 CA PHE A 17 5.729 1.332 8.074 1.00 63.23 C ATOM 223 C PHE A 17 5.456 -0.039 8.684 1.00 60.43 C ATOM 224 O PHE A 17 4.375 -0.603 8.515 1.00 41.01 O ATOM 225 CB PHE A 17 5.836 2.384 9.180 1.00 2.55 C ATOM 226 CG PHE A 17 6.287 3.729 8.688 1.00 51.31 C ATOM 227 CD1 PHE A 17 7.601 3.933 8.297 1.00 45.30 C ATOM 228 CD2 PHE A 17 5.398 4.789 8.616 1.00 20.24 C ATOM 229 CE1 PHE A 17 8.020 5.170 7.843 1.00 71.32 C ATOM 230 CE2 PHE A 17 5.811 6.028 8.162 1.00 71.33 C ATOM 231 CZ PHE A 17 7.124 6.219 7.777 1.00 34.13 C ATOM 0 H PHE A 17 4.130 2.510 7.402 1.00 24.31 H new ATOM 0 HA PHE A 17 6.674 1.287 7.533 1.00 63.23 H new ATOM 0 HB2 PHE A 17 4.865 2.490 9.664 1.00 2.55 H new ATOM 0 HB3 PHE A 17 6.534 2.031 9.939 1.00 2.55 H new ATOM 0 HD1 PHE A 17 8.306 3.116 8.348 1.00 45.30 H new ATOM 0 HD2 PHE A 17 4.371 4.646 8.918 1.00 20.24 H new ATOM 0 HE1 PHE A 17 9.046 5.316 7.540 1.00 71.32 H new ATOM 0 HE2 PHE A 17 5.108 6.846 8.108 1.00 71.33 H new ATOM 0 HZ PHE A 17 7.449 7.187 7.425 1.00 34.13 H new ATOM 241 N LYS A 18 6.444 -0.571 9.395 1.00 1.21 N ATOM 242 CA LYS A 18 6.313 -1.876 10.032 1.00 62.13 C ATOM 243 C LYS A 18 5.253 -1.842 11.128 1.00 15.42 C ATOM 244 O LYS A 18 4.270 -2.583 11.098 1.00 3.42 O ATOM 245 CB LYS A 18 7.655 -2.317 10.620 1.00 0.31 C ATOM 246 CG LYS A 18 7.521 -3.170 11.869 1.00 31.53 C ATOM 247 CD LYS A 18 8.830 -3.858 12.218 1.00 52.31 C ATOM 248 CE LYS A 18 8.593 -5.166 12.958 1.00 61.14 C ATOM 249 NZ LYS A 18 7.878 -6.160 12.111 1.00 1.02 N1+ ATOM 0 H LYS A 18 7.345 -0.118 9.545 1.00 1.21 H new ATOM 0 HA LYS A 18 6.003 -2.594 9.272 1.00 62.13 H new ATOM 0 HB2 LYS A 18 8.206 -2.877 9.865 1.00 0.31 H new ATOM 0 HB3 LYS A 18 8.247 -1.433 10.856 1.00 0.31 H new ATOM 0 HG2 LYS A 18 7.203 -2.546 12.704 1.00 31.53 H new ATOM 0 HG3 LYS A 18 6.744 -3.919 11.717 1.00 31.53 H new ATOM 0 HD2 LYS A 18 9.395 -4.052 11.306 1.00 52.31 H new ATOM 0 HD3 LYS A 18 9.438 -3.195 12.834 1.00 52.31 H new ATOM 0 HE2 LYS A 18 9.549 -5.581 13.277 1.00 61.14 H new ATOM 0 HE3 LYS A 18 8.012 -4.973 13.860 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 8.110 -7.121 12.433 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 6.852 -6.007 12.187 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 8.172 -6.047 11.120 1.00 1.02 H new ATOM 263 N PRO A 19 5.453 -0.960 12.119 1.00 32.10 N ATOM 264 CA PRO A 19 4.523 -0.807 13.242 1.00 3.04 C ATOM 265 C PRO A 19 3.201 -0.178 12.818 1.00 51.54 C ATOM 266 O PRO A 19 2.133 -0.590 13.272 1.00 31.43 O ATOM 267 CB PRO A 19 5.274 0.121 14.200 1.00 72.15 C ATOM 268 CG PRO A 19 6.208 0.889 13.330 1.00 62.23 C ATOM 269 CD PRO A 19 6.602 -0.045 12.220 1.00 70.32 C ATOM 0 HA PRO A 19 4.253 -1.767 13.681 1.00 3.04 H new ATOM 0 HB2 PRO A 19 4.588 0.784 14.727 1.00 72.15 H new ATOM 0 HB3 PRO A 19 5.815 -0.446 14.958 1.00 72.15 H new ATOM 0 HG2 PRO A 19 5.727 1.784 12.935 1.00 62.23 H new ATOM 0 HG3 PRO A 19 7.082 1.219 13.891 1.00 62.23 H new ATOM 0 HD2 PRO A 19 6.772 0.490 11.286 1.00 70.32 H new ATOM 0 HD3 PRO A 19 7.522 -0.580 12.453 1.00 70.32 H new ATOM 277 N ILE A 20 3.279 0.821 11.946 1.00 72.31 N ATOM 278 CA ILE A 20 2.087 1.505 11.460 1.00 33.31 C ATOM 279 C ILE A 20 1.335 0.648 10.448 1.00 13.21 C ATOM 280 O ILE A 20 1.924 -0.201 9.778 1.00 71.52 O ATOM 281 CB ILE A 20 2.439 2.857 10.810 1.00 73.31 C ATOM 282 CG1 ILE A 20 3.439 3.621 11.681 1.00 10.13 C ATOM 283 CG2 ILE A 20 1.181 3.683 10.591 1.00 33.12 C ATOM 284 CD1 ILE A 20 2.946 3.874 13.088 1.00 61.13 C ATOM 0 H ILE A 20 4.155 1.175 11.561 1.00 72.31 H new ATOM 0 HA ILE A 20 1.450 1.682 12.327 1.00 33.31 H new ATOM 0 HB ILE A 20 2.900 2.668 9.840 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.372 3.059 11.727 1.00 10.13 H new ATOM 0 HG13 ILE A 20 3.666 4.576 11.207 1.00 10.13 H new ATOM 0 HG21 ILE A 20 1.446 4.635 10.131 1.00 33.12 H new ATOM 0 HG22 ILE A 20 0.499 3.141 9.936 1.00 33.12 H new ATOM 0 HG23 ILE A 20 0.694 3.866 11.549 1.00 33.12 H new ATOM 0 HD11 ILE A 20 3.706 4.419 13.647 1.00 61.13 H new ATOM 0 HD12 ILE A 20 2.029 4.463 13.052 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.747 2.922 13.580 1.00 61.13 H new ATOM 296 N CYS A 21 0.030 0.876 10.341 1.00 45.53 N ATOM 297 CA CYS A 21 -0.804 0.126 9.410 1.00 4.24 C ATOM 298 C CYS A 21 -0.760 -1.367 9.722 1.00 2.02 C ATOM 299 O CYS A 21 -0.347 -2.173 8.889 1.00 61.32 O ATOM 300 CB CYS A 21 -0.346 0.372 7.971 1.00 73.55 C ATOM 301 SG CYS A 21 -0.416 2.117 7.455 1.00 24.15 S ATOM 0 H CYS A 21 -0.473 1.575 10.888 1.00 45.53 H new ATOM 0 HA CYS A 21 -1.832 0.472 9.521 1.00 4.24 H new ATOM 0 HB2 CYS A 21 0.677 0.013 7.860 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.966 -0.220 7.298 1.00 73.55 H new ATOM 306 N ILE A 22 -1.190 -1.726 10.927 1.00 3.24 N ATOM 307 CA ILE A 22 -1.202 -3.122 11.348 1.00 15.53 C ATOM 308 C ILE A 22 -2.375 -3.874 10.728 1.00 20.44 C ATOM 309 O ILE A 22 -3.518 -3.417 10.750 1.00 73.33 O ATOM 310 CB ILE A 22 -1.279 -3.247 12.881 1.00 22.41 C ATOM 311 CG1 ILE A 22 -0.284 -2.292 13.543 1.00 4.40 C ATOM 312 CG2 ILE A 22 -1.011 -4.681 13.310 1.00 13.45 C ATOM 313 CD1 ILE A 22 -0.318 -2.336 15.055 1.00 41.44 C ATOM 0 H ILE A 22 -1.534 -1.070 11.628 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.267 -3.564 11.002 1.00 15.53 H new ATOM 0 HB ILE A 22 -2.284 -2.975 13.203 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.722 -2.536 13.203 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -0.494 -1.275 13.212 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -1.069 -4.753 14.396 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -1.755 -5.340 12.863 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -0.016 -4.980 12.979 1.00 13.45 H new ATOM 0 HD11 ILE A 22 0.413 -1.634 15.456 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.314 -2.063 15.405 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.078 -3.343 15.395 1.00 41.44 H new ATOM 325 N PRO A 23 -2.088 -5.055 10.162 1.00 3.11 N ATOM 326 CA PRO A 23 -3.106 -5.897 9.527 1.00 22.31 C ATOM 327 C PRO A 23 -4.069 -6.506 10.541 1.00 64.35 C ATOM 328 O PRO A 23 -5.283 -6.518 10.331 1.00 64.41 O ATOM 329 CB PRO A 23 -2.284 -6.994 8.845 1.00 71.00 C ATOM 330 CG PRO A 23 -1.019 -7.063 9.629 1.00 71.35 C ATOM 331 CD PRO A 23 -0.747 -5.661 10.099 1.00 74.24 C ATOM 0 HA PRO A 23 -3.736 -5.329 8.842 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -2.810 -7.949 8.858 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.089 -6.751 7.800 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -1.120 -7.745 10.473 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -0.199 -7.435 9.015 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.256 -5.652 11.072 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.096 -5.125 9.408 1.00 74.24 H new ATOM 339 N THR A 24 -3.521 -7.011 11.642 1.00 35.23 N ATOM 340 CA THR A 24 -4.332 -7.621 12.688 1.00 52.02 C ATOM 341 C THR A 24 -5.417 -6.666 13.171 1.00 41.21 C ATOM 342 O THR A 24 -6.455 -7.094 13.678 1.00 51.11 O ATOM 343 CB THR A 24 -3.469 -8.050 13.889 1.00 24.44 C ATOM 344 OG1 THR A 24 -2.160 -8.423 13.444 1.00 60.50 O ATOM 345 CG2 THR A 24 -4.110 -9.215 14.628 1.00 2.22 C ATOM 0 H THR A 24 -2.519 -7.009 11.832 1.00 35.23 H new ATOM 0 HA THR A 24 -4.798 -8.504 12.251 1.00 52.02 H new ATOM 0 HB THR A 24 -3.392 -7.205 14.573 1.00 24.44 H new ATOM 0 HG1 THR A 24 -1.617 -8.693 14.214 1.00 60.50 H new ATOM 0 HG21 THR A 24 -3.482 -9.500 15.472 1.00 2.22 H new ATOM 0 HG22 THR A 24 -5.094 -8.918 14.991 1.00 2.22 H new ATOM 0 HG23 THR A 24 -4.214 -10.063 13.951 1.00 2.22 H new ATOM 353 N LEU A 25 -5.172 -5.370 13.011 1.00 73.44 N ATOM 354 CA LEU A 25 -6.129 -4.353 13.430 1.00 11.53 C ATOM 355 C LEU A 25 -7.278 -4.241 12.433 1.00 74.14 C ATOM 356 O LEU A 25 -7.166 -4.639 11.273 1.00 21.24 O ATOM 357 CB LEU A 25 -5.433 -2.999 13.577 1.00 35.20 C ATOM 358 CG LEU A 25 -4.710 -2.756 14.903 1.00 34.14 C ATOM 359 CD1 LEU A 25 -5.713 -2.563 16.030 1.00 23.31 C ATOM 360 CD2 LEU A 25 -3.768 -3.909 15.216 1.00 13.33 C ATOM 0 H LEU A 25 -4.318 -4.999 12.594 1.00 73.44 H new ATOM 0 HA LEU A 25 -6.538 -4.651 14.395 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -4.710 -2.895 12.768 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -6.177 -2.214 13.443 1.00 35.20 H new ATOM 0 HG LEU A 25 -4.118 -1.845 14.811 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -5.181 -2.391 16.966 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -6.346 -1.704 15.810 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -6.332 -3.455 16.123 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -3.262 -3.719 16.163 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -4.338 -4.835 15.289 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -3.028 -4.000 14.421 1.00 13.33 H new ATOM 372 N PRO A 26 -8.409 -3.685 12.891 1.00 73.52 N ATOM 373 CA PRO A 26 -9.599 -3.505 12.055 1.00 3.22 C ATOM 374 C PRO A 26 -9.396 -2.442 10.980 1.00 5.35 C ATOM 375 O PRO A 26 -8.430 -1.679 11.001 1.00 41.33 O ATOM 376 CB PRO A 26 -10.670 -3.059 13.053 1.00 25.40 C ATOM 377 CG PRO A 26 -9.909 -2.432 14.170 1.00 11.45 C ATOM 378 CD PRO A 26 -8.612 -3.188 14.263 1.00 24.41 C ATOM 0 HA PRO A 26 -9.857 -4.414 11.511 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -11.363 -2.351 12.600 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -11.262 -3.905 13.403 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -9.731 -1.374 13.976 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -10.465 -2.495 15.105 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -7.793 -2.544 14.582 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -8.674 -4.005 14.982 1.00 24.41 H new ATOM 386 N PRO A 27 -10.328 -2.389 10.016 1.00 30.52 N ATOM 387 CA PRO A 27 -10.274 -1.423 8.915 1.00 3.15 C ATOM 388 C PRO A 27 -10.536 0.004 9.383 1.00 53.11 C ATOM 389 O PRO A 27 -10.800 0.243 10.562 1.00 12.54 O ATOM 390 CB PRO A 27 -11.389 -1.892 7.977 1.00 62.32 C ATOM 391 CG PRO A 27 -12.342 -2.623 8.857 1.00 12.35 C ATOM 392 CD PRO A 27 -11.506 -3.268 9.928 1.00 13.31 C ATOM 0 HA PRO A 27 -9.290 -1.392 8.447 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -11.873 -1.049 7.484 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -10.999 -2.539 7.191 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -13.074 -1.941 9.291 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -12.899 -3.371 8.293 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -12.040 -3.321 10.877 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -11.228 -4.288 9.661 1.00 13.31 H new ATOM 400 N LEU A 28 -10.461 0.950 8.453 1.00 52.22 N ATOM 401 CA LEU A 28 -10.691 2.355 8.770 1.00 63.02 C ATOM 402 C LEU A 28 -9.647 2.869 9.756 1.00 11.23 C ATOM 403 O LEU A 28 -9.966 3.606 10.689 1.00 22.14 O ATOM 404 CB LEU A 28 -12.094 2.544 9.351 1.00 52.01 C ATOM 405 CG LEU A 28 -12.838 3.805 8.911 1.00 52.11 C ATOM 406 CD1 LEU A 28 -14.165 3.925 9.645 1.00 54.41 C ATOM 407 CD2 LEU A 28 -11.982 5.040 9.148 1.00 1.33 C ATOM 0 H LEU A 28 -10.243 0.769 7.473 1.00 52.22 H new ATOM 0 HA LEU A 28 -10.606 2.929 7.847 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -12.697 1.677 9.081 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -12.017 2.552 10.438 1.00 52.01 H new ATOM 0 HG LEU A 28 -13.042 3.729 7.843 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -14.681 4.828 9.319 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -14.783 3.055 9.424 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -13.984 3.978 10.718 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -12.528 5.928 8.829 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -11.746 5.121 10.209 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -11.058 4.957 8.576 1.00 1.33 H new ATOM 419 N THR A 29 -8.395 2.476 9.541 1.00 54.15 N ATOM 420 CA THR A 29 -7.302 2.897 10.409 1.00 42.35 C ATOM 421 C THR A 29 -7.221 4.417 10.492 1.00 42.22 C ATOM 422 O THR A 29 -6.825 4.973 11.516 1.00 4.55 O ATOM 423 CB THR A 29 -5.950 2.348 9.917 1.00 35.23 C ATOM 424 OG1 THR A 29 -4.912 2.706 10.837 1.00 34.35 O ATOM 425 CG2 THR A 29 -5.618 2.888 8.534 1.00 54.42 C ATOM 0 H THR A 29 -8.113 1.867 8.773 1.00 54.15 H new ATOM 0 HA THR A 29 -7.511 2.492 11.399 1.00 42.35 H new ATOM 0 HB THR A 29 -6.023 1.262 9.857 1.00 35.23 H new ATOM 0 HG1 THR A 29 -4.056 2.352 10.518 1.00 34.35 H new ATOM 0 HG21 THR A 29 -4.659 2.487 8.207 1.00 54.42 H new ATOM 0 HG22 THR A 29 -6.395 2.589 7.830 1.00 54.42 H new ATOM 0 HG23 THR A 29 -5.562 3.976 8.572 1.00 54.42 H new ATOM 433 N GLY A 30 -7.599 5.086 9.407 1.00 5.11 N ATOM 434 CA GLY A 30 -7.562 6.536 9.379 1.00 14.12 C ATOM 435 C GLY A 30 -8.425 7.160 10.458 1.00 72.32 C ATOM 436 O GLY A 30 -8.244 8.324 10.812 1.00 71.11 O ATOM 0 H GLY A 30 -7.930 4.649 8.547 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -6.533 6.872 9.502 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -7.897 6.886 8.403 1.00 14.12 H new ATOM 440 N GLY A 31 -9.368 6.383 10.982 1.00 25.30 N ATOM 441 CA GLY A 31 -10.250 6.884 12.020 1.00 65.12 C ATOM 442 C GLY A 31 -9.490 7.484 13.186 1.00 75.03 C ATOM 443 O GLY A 31 -9.241 8.689 13.220 1.00 24.12 O ATOM 0 H GLY A 31 -9.537 5.416 10.706 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -10.914 7.638 11.596 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -10.880 6.071 12.381 1.00 65.12 H new ATOM 447 N HIS A 32 -9.121 6.641 14.146 1.00 15.21 N ATOM 448 CA HIS A 32 -8.385 7.096 15.321 1.00 61.41 C ATOM 449 C HIS A 32 -6.888 6.857 15.151 1.00 51.14 C ATOM 450 O HIS A 32 -6.443 5.717 15.020 1.00 20.32 O ATOM 451 CB HIS A 32 -8.889 6.379 16.573 1.00 71.20 C ATOM 452 CG HIS A 32 -8.648 7.143 17.839 1.00 34.13 C ATOM 453 ND1 HIS A 32 -7.466 7.800 18.107 1.00 74.11 N ATOM 454 CD2 HIS A 32 -9.445 7.353 18.912 1.00 35.11 C ATOM 455 CE1 HIS A 32 -7.546 8.380 19.291 1.00 12.22 C ATOM 456 NE2 HIS A 32 -8.738 8.125 19.801 1.00 11.43 N ATOM 0 H HIS A 32 -9.319 5.641 14.133 1.00 15.21 H new ATOM 0 HA HIS A 32 -8.553 8.167 15.432 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -9.958 6.192 16.469 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -8.401 5.407 16.646 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -10.451 6.982 19.045 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -6.769 8.964 19.762 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -9.078 8.449 20.707 1.00 11.43 H new ATOM 464 N ALA A 33 -6.116 7.939 15.153 1.00 32.43 N ATOM 465 CA ALA A 33 -4.670 7.846 15.000 1.00 33.44 C ATOM 466 C ALA A 33 -4.024 7.240 16.242 1.00 13.02 C ATOM 467 O ALA A 33 -2.848 7.478 16.520 1.00 74.44 O ATOM 468 CB ALA A 33 -4.080 9.219 14.712 1.00 33.01 C ATOM 0 H ALA A 33 -6.469 8.890 15.259 1.00 32.43 H new ATOM 0 HA ALA A 33 -4.460 7.189 14.156 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -2.999 9.134 14.600 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -4.510 9.614 13.792 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -4.308 9.893 15.538 1.00 33.01 H new TER 474 ALA A 33