USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 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+ 179:sc= -0.0673 (180deg=-0.0906) USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.409 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.240 -0.468 1.913 1.00 62.34 N ATOM 2 CA GLY A 1 0.178 -0.049 0.587 1.00 74.25 C ATOM 3 C GLY A 1 -0.119 1.414 0.321 1.00 11.45 C ATOM 4 O GLY A 1 -1.088 1.743 -0.363 1.00 74.31 O ATOM 0 H2 GLY A 1 -0.031 -1.479 2.040 1.00 62.34 H new ATOM 0 HA2 GLY A 1 1.248 -0.226 0.474 1.00 74.25 H new ATOM 0 HA3 GLY A 1 -0.327 -0.661 -0.160 1.00 74.25 H new ATOM 8 N VAL A 2 0.715 2.294 0.864 1.00 3.20 N ATOM 9 CA VAL A 2 0.537 3.730 0.682 1.00 22.34 C ATOM 10 C VAL A 2 1.867 4.467 0.796 1.00 42.34 C ATOM 11 O VAL A 2 2.184 5.327 -0.027 1.00 30.45 O ATOM 12 CB VAL A 2 -0.448 4.308 1.715 1.00 63.42 C ATOM 13 CG1 VAL A 2 -1.878 3.935 1.357 1.00 34.40 C ATOM 14 CG2 VAL A 2 -0.096 3.826 3.115 1.00 0.11 C ATOM 0 H VAL A 2 1.521 2.038 1.434 1.00 3.20 H new ATOM 0 HA VAL A 2 0.129 3.875 -0.318 1.00 22.34 H new ATOM 0 HB VAL A 2 -0.367 5.395 1.699 1.00 63.42 H new ATOM 0 HG11 VAL A 2 -2.559 4.352 2.098 1.00 34.40 H new ATOM 0 HG12 VAL A 2 -2.123 4.335 0.373 1.00 34.40 H new ATOM 0 HG13 VAL A 2 -1.978 2.850 1.342 1.00 34.40 H new ATOM 0 HG21 VAL A 2 -0.802 4.244 3.832 1.00 0.11 H new ATOM 0 HG22 VAL A 2 -0.146 2.738 3.149 1.00 0.11 H new ATOM 0 HG23 VAL A 2 0.913 4.150 3.368 1.00 0.11 H new ATOM 24 N LEU A 3 2.642 4.125 1.819 1.00 3.24 N ATOM 25 CA LEU A 3 3.939 4.754 2.040 1.00 4.33 C ATOM 26 C LEU A 3 4.612 4.190 3.288 1.00 31.14 C ATOM 27 O LEU A 3 3.965 3.978 4.312 1.00 61.12 O ATOM 28 CB LEU A 3 3.777 6.269 2.175 1.00 32.30 C ATOM 29 CG LEU A 3 4.941 7.013 2.831 1.00 12.33 C ATOM 30 CD1 LEU A 3 6.232 6.764 2.066 1.00 51.20 C ATOM 31 CD2 LEU A 3 4.645 8.503 2.910 1.00 22.20 C ATOM 0 H LEU A 3 2.395 3.415 2.509 1.00 3.24 H new ATOM 0 HA LEU A 3 4.571 4.538 1.179 1.00 4.33 H new ATOM 0 HB2 LEU A 3 3.619 6.687 1.181 1.00 32.30 H new ATOM 0 HB3 LEU A 3 2.874 6.468 2.752 1.00 32.30 H new ATOM 0 HG LEU A 3 5.064 6.633 3.845 1.00 12.33 H new ATOM 0 HD11 LEU A 3 7.049 7.301 2.547 1.00 51.20 H new ATOM 0 HD12 LEU A 3 6.452 5.696 2.062 1.00 51.20 H new ATOM 0 HD13 LEU A 3 6.121 7.116 1.040 1.00 51.20 H new ATOM 0 HD21 LEU A 3 5.484 9.016 3.380 1.00 22.20 H new ATOM 0 HD22 LEU A 3 4.494 8.898 1.905 1.00 22.20 H new ATOM 0 HD23 LEU A 3 3.744 8.664 3.502 1.00 22.20 H new ATOM 43 N GLY A 4 5.917 3.950 3.193 1.00 61.02 N ATOM 44 CA GLY A 4 6.656 3.415 4.322 1.00 4.32 C ATOM 45 C GLY A 4 7.741 2.446 3.896 1.00 61.44 C ATOM 46 O GLY A 4 8.404 2.652 2.881 1.00 63.24 O ATOM 0 H GLY A 4 6.475 4.116 2.355 1.00 61.02 H new ATOM 0 HA2 GLY A 4 7.105 4.236 4.881 1.00 4.32 H new ATOM 0 HA3 GLY A 4 5.966 2.909 4.998 1.00 4.32 H new ATOM 50 N ASN A 5 7.923 1.385 4.676 1.00 14.04 N ATOM 51 CA ASN A 5 8.937 0.381 4.376 1.00 32.54 C ATOM 52 C ASN A 5 8.325 -1.016 4.337 1.00 3.12 C ATOM 53 O ASN A 5 8.365 -1.695 3.310 1.00 64.31 O ATOM 54 CB ASN A 5 10.057 0.430 5.417 1.00 63.13 C ATOM 55 CG ASN A 5 11.198 1.335 4.996 1.00 34.53 C ATOM 56 OD1 ASN A 5 10.982 2.378 4.378 1.00 21.44 O ATOM 57 ND2 ASN A 5 12.421 0.939 5.328 1.00 5.14 N ATOM 0 H ASN A 5 7.382 1.199 5.520 1.00 14.04 H new ATOM 0 HA ASN A 5 9.353 0.604 3.393 1.00 32.54 H new ATOM 0 HB2 ASN A 5 9.652 0.779 6.367 1.00 63.13 H new ATOM 0 HB3 ASN A 5 10.438 -0.577 5.584 1.00 63.13 H new ATOM 0 HD21 ASN A 5 13.228 1.507 5.071 1.00 5.14 H new ATOM 0 HD22 ASN A 5 12.553 0.067 5.841 1.00 5.14 H new ATOM 64 N ASP A 6 7.758 -1.439 5.461 1.00 35.02 N ATOM 65 CA ASP A 6 7.135 -2.754 5.556 1.00 35.45 C ATOM 66 C ASP A 6 6.128 -2.961 4.429 1.00 42.10 C ATOM 67 O ASP A 6 5.812 -2.032 3.687 1.00 34.45 O ATOM 68 CB ASP A 6 6.444 -2.919 6.911 1.00 42.25 C ATOM 69 CG ASP A 6 6.271 -4.374 7.300 1.00 51.25 C ATOM 70 OD1 ASP A 6 7.272 -5.003 7.702 1.00 73.53 O ATOM 71 OD2 ASP A 6 5.135 -4.882 7.204 1.00 43.20 O1- ATOM 0 H ASP A 6 7.717 -0.890 6.320 1.00 35.02 H new ATOM 0 HA ASP A 6 7.918 -3.507 5.463 1.00 35.45 H new ATOM 0 HB2 ASP A 6 7.027 -2.408 7.677 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.467 -2.436 6.879 1.00 42.25 H new ATOM 76 N ALA A 7 5.629 -4.187 4.306 1.00 75.22 N ATOM 77 CA ALA A 7 4.657 -4.516 3.270 1.00 14.22 C ATOM 78 C ALA A 7 3.284 -4.791 3.873 1.00 42.45 C ATOM 79 O ALA A 7 3.112 -5.739 4.639 1.00 44.53 O ATOM 80 CB ALA A 7 5.132 -5.715 2.463 1.00 62.52 C ATOM 0 H ALA A 7 5.882 -4.969 4.911 1.00 75.22 H new ATOM 0 HA ALA A 7 4.567 -3.657 2.605 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.397 -5.950 1.693 1.00 62.52 H new ATOM 0 HB2 ALA A 7 6.088 -5.482 1.993 1.00 62.52 H new ATOM 0 HB3 ALA A 7 5.252 -6.574 3.124 1.00 62.52 H new ATOM 86 N GLU A 8 2.311 -3.956 3.523 1.00 11.14 N ATOM 87 CA GLU A 8 0.953 -4.111 4.032 1.00 75.51 C ATOM 88 C GLU A 8 0.269 -5.320 3.400 1.00 42.04 C ATOM 89 O GLU A 8 -0.734 -5.816 3.910 1.00 2.14 O ATOM 90 CB GLU A 8 0.135 -2.847 3.758 1.00 13.23 C ATOM 91 CG GLU A 8 -0.472 -2.805 2.365 1.00 32.11 C ATOM 92 CD GLU A 8 -1.340 -1.582 2.144 1.00 1.44 C ATOM 93 OE1 GLU A 8 -1.274 -0.649 2.971 1.00 41.33 O ATOM 0 H GLU A 8 2.437 -3.166 2.890 1.00 11.14 H new ATOM 0 HA GLU A 8 1.012 -4.271 5.109 1.00 75.51 H new ATOM 0 HB2 GLU A 8 -0.664 -2.774 4.496 1.00 13.23 H new ATOM 0 HB3 GLU A 8 0.774 -1.974 3.893 1.00 13.23 H new ATOM 0 HG2 GLU A 8 0.327 -2.817 1.624 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -1.069 -3.703 2.205 1.00 32.11 H new ATOM 100 N GLY A 9 0.820 -5.788 2.284 1.00 41.22 N ATOM 101 CA GLY A 9 0.251 -6.934 1.599 1.00 65.24 C ATOM 102 C GLY A 9 0.558 -6.934 0.115 1.00 63.20 C ATOM 103 O GLY A 9 0.454 -7.967 -0.547 1.00 4.01 O ATOM 0 H GLY A 9 1.650 -5.394 1.842 1.00 41.22 H new ATOM 0 HA2 GLY A 9 0.637 -7.850 2.047 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -0.829 -6.940 1.743 1.00 65.24 H new ATOM 107 N ILE A 10 0.935 -5.773 -0.410 1.00 24.13 N ATOM 108 CA ILE A 10 1.257 -5.643 -1.825 1.00 13.42 C ATOM 109 C ILE A 10 2.727 -5.953 -2.085 1.00 15.31 C ATOM 110 O ILE A 10 3.541 -5.978 -1.161 1.00 52.41 O ATOM 111 CB ILE A 10 0.941 -4.229 -2.347 1.00 34.13 C ATOM 112 CG1 ILE A 10 -0.274 -3.652 -1.618 1.00 0.23 C ATOM 113 CG2 ILE A 10 0.699 -4.260 -3.849 1.00 73.34 C ATOM 114 CD1 ILE A 10 -1.508 -4.521 -1.718 1.00 3.24 C ATOM 0 H ILE A 10 1.025 -4.909 0.124 1.00 24.13 H new ATOM 0 HA ILE A 10 0.637 -6.364 -2.357 1.00 13.42 H new ATOM 0 HB ILE A 10 1.798 -3.585 -2.150 1.00 34.13 H new ATOM 0 HG12 ILE A 10 -0.023 -3.511 -0.567 1.00 0.23 H new ATOM 0 HG13 ILE A 10 -0.499 -2.667 -2.027 1.00 0.23 H new ATOM 0 HG21 ILE A 10 0.477 -3.253 -4.203 1.00 73.34 H new ATOM 0 HG22 ILE A 10 1.590 -4.633 -4.353 1.00 73.34 H new ATOM 0 HG23 ILE A 10 -0.144 -4.916 -4.068 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -2.329 -4.050 -1.178 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -1.784 -4.642 -2.766 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -1.301 -5.498 -1.282 1.00 3.24 H new ATOM 126 N THR A 11 3.063 -6.186 -3.350 1.00 22.22 N ATOM 127 CA THR A 11 4.435 -6.493 -3.733 1.00 42.12 C ATOM 128 C THR A 11 5.173 -5.238 -4.187 1.00 5.54 C ATOM 129 O THR A 11 6.403 -5.215 -4.241 1.00 30.15 O ATOM 130 CB THR A 11 4.483 -7.539 -4.863 1.00 52.23 C ATOM 131 OG1 THR A 11 3.678 -8.672 -4.515 1.00 51.32 O ATOM 132 CG2 THR A 11 5.912 -7.987 -5.125 1.00 24.35 C ATOM 0 H THR A 11 2.403 -6.168 -4.127 1.00 22.22 H new ATOM 0 HA THR A 11 4.926 -6.901 -2.849 1.00 42.12 H new ATOM 0 HB THR A 11 4.091 -7.080 -5.771 1.00 52.23 H new ATOM 0 HG1 THR A 11 3.712 -9.332 -5.239 1.00 51.32 H new ATOM 0 HG21 THR A 11 5.921 -8.725 -5.927 1.00 24.35 H new ATOM 0 HG22 THR A 11 6.515 -7.127 -5.417 1.00 24.35 H new ATOM 0 HG23 THR A 11 6.326 -8.430 -4.219 1.00 24.35 H new ATOM 140 N LEU A 12 4.415 -4.197 -4.511 1.00 42.33 N ATOM 141 CA LEU A 12 4.998 -2.937 -4.959 1.00 52.12 C ATOM 142 C LEU A 12 6.074 -2.459 -3.990 1.00 23.43 C ATOM 143 O LEU A 12 6.209 -2.987 -2.885 1.00 15.54 O ATOM 144 CB LEU A 12 3.910 -1.870 -5.098 1.00 32.55 C ATOM 145 CG LEU A 12 2.744 -2.217 -6.024 1.00 74.22 C ATOM 146 CD1 LEU A 12 1.473 -1.519 -5.565 1.00 72.55 C ATOM 147 CD2 LEU A 12 3.073 -1.838 -7.461 1.00 74.22 C ATOM 0 H LEU A 12 3.396 -4.200 -4.472 1.00 42.33 H new ATOM 0 HA LEU A 12 5.461 -3.105 -5.932 1.00 52.12 H new ATOM 0 HB2 LEU A 12 3.510 -1.657 -4.107 1.00 32.55 H new ATOM 0 HB3 LEU A 12 4.374 -0.952 -5.459 1.00 32.55 H new ATOM 0 HG LEU A 12 2.579 -3.294 -5.982 1.00 74.22 H new ATOM 0 HD11 LEU A 12 0.654 -1.777 -6.236 1.00 72.55 H new ATOM 0 HD12 LEU A 12 1.228 -1.839 -4.552 1.00 72.55 H new ATOM 0 HD13 LEU A 12 1.626 -0.440 -5.578 1.00 72.55 H new ATOM 0 HD21 LEU A 12 2.232 -2.092 -8.106 1.00 74.22 H new ATOM 0 HD22 LEU A 12 3.265 -0.767 -7.520 1.00 74.22 H new ATOM 0 HD23 LEU A 12 3.958 -2.383 -7.788 1.00 74.22 H new ATOM 159 N LEU A 13 6.838 -1.456 -4.409 1.00 42.53 N ATOM 160 CA LEU A 13 7.902 -0.905 -3.577 1.00 43.11 C ATOM 161 C LEU A 13 7.325 -0.075 -2.435 1.00 14.51 C ATOM 162 O LEU A 13 7.547 -0.357 -1.257 1.00 22.33 O ATOM 163 CB LEU A 13 8.843 -0.045 -4.422 1.00 5.32 C ATOM 164 CG LEU A 13 9.498 1.137 -3.706 1.00 14.01 C ATOM 165 CD1 LEU A 13 10.297 0.656 -2.504 1.00 73.32 C ATOM 166 CD2 LEU A 13 10.387 1.915 -4.664 1.00 3.10 C ATOM 0 H LEU A 13 6.740 -1.008 -5.320 1.00 42.53 H new ATOM 0 HA LEU A 13 8.464 -1.736 -3.150 1.00 43.11 H new ATOM 0 HB2 LEU A 13 9.631 -0.686 -4.818 1.00 5.32 H new ATOM 0 HB3 LEU A 13 8.284 0.338 -5.276 1.00 5.32 H new ATOM 0 HG LEU A 13 8.712 1.803 -3.351 1.00 14.01 H new ATOM 0 HD11 LEU A 13 10.756 1.510 -2.007 1.00 73.32 H new ATOM 0 HD12 LEU A 13 9.633 0.144 -1.807 1.00 73.32 H new ATOM 0 HD13 LEU A 13 11.075 -0.032 -2.836 1.00 73.32 H new ATOM 0 HD21 LEU A 13 10.845 2.752 -4.137 1.00 3.10 H new ATOM 0 HD22 LEU A 13 11.167 1.259 -5.050 1.00 3.10 H new ATOM 0 HD23 LEU A 13 9.787 2.292 -5.492 1.00 3.10 H new ATOM 178 N PRO A 14 6.564 0.972 -2.788 1.00 44.14 N ATOM 179 CA PRO A 14 5.937 1.862 -1.807 1.00 1.44 C ATOM 180 C PRO A 14 4.811 1.178 -1.040 1.00 24.23 C ATOM 181 O PRO A 14 3.677 1.104 -1.516 1.00 42.45 O ATOM 182 CB PRO A 14 5.384 3.002 -2.665 1.00 53.41 C ATOM 183 CG PRO A 14 5.175 2.397 -4.010 1.00 61.43 C ATOM 184 CD PRO A 14 6.257 1.366 -4.173 1.00 25.12 C ATOM 0 HA PRO A 14 6.643 2.189 -1.043 1.00 1.44 H new ATOM 0 HB2 PRO A 14 4.451 3.389 -2.256 1.00 53.41 H new ATOM 0 HB3 PRO A 14 6.082 3.838 -2.711 1.00 53.41 H new ATOM 0 HG2 PRO A 14 4.188 1.941 -4.084 1.00 61.43 H new ATOM 0 HG3 PRO A 14 5.236 3.154 -4.792 1.00 61.43 H new ATOM 0 HD2 PRO A 14 5.917 0.517 -4.766 1.00 25.12 H new ATOM 0 HD3 PRO A 14 7.132 1.777 -4.677 1.00 25.12 H new ATOM 192 N LEU A 15 5.129 0.679 0.149 1.00 25.00 N ATOM 193 CA LEU A 15 4.143 0.001 0.984 1.00 63.21 C ATOM 194 C LEU A 15 4.016 0.684 2.342 1.00 33.43 C ATOM 195 O LEU A 15 4.879 1.468 2.737 1.00 14.01 O ATOM 196 CB LEU A 15 4.529 -1.467 1.172 1.00 13.14 C ATOM 197 CG LEU A 15 4.011 -2.439 0.112 1.00 53.31 C ATOM 198 CD1 LEU A 15 2.567 -2.823 0.399 1.00 63.42 C ATOM 199 CD2 LEU A 15 4.136 -1.830 -1.277 1.00 12.54 C ATOM 0 H LEU A 15 6.062 0.731 0.557 1.00 25.00 H new ATOM 0 HA LEU A 15 3.178 0.055 0.480 1.00 63.21 H new ATOM 0 HB2 LEU A 15 5.617 -1.535 1.198 1.00 13.14 H new ATOM 0 HB3 LEU A 15 4.166 -1.795 2.146 1.00 13.14 H new ATOM 0 HG LEU A 15 4.620 -3.342 0.147 1.00 53.31 H new ATOM 0 HD11 LEU A 15 2.216 -3.515 -0.366 1.00 63.42 H new ATOM 0 HD12 LEU A 15 2.505 -3.301 1.377 1.00 63.42 H new ATOM 0 HD13 LEU A 15 1.944 -1.928 0.392 1.00 63.42 H new ATOM 0 HD21 LEU A 15 3.763 -2.536 -2.019 1.00 12.54 H new ATOM 0 HD22 LEU A 15 3.552 -0.911 -1.325 1.00 12.54 H new ATOM 0 HD23 LEU A 15 5.183 -1.607 -1.483 1.00 12.54 H new ATOM 211 N CYS A 16 2.936 0.379 3.053 1.00 61.13 N ATOM 212 CA CYS A 16 2.697 0.961 4.368 1.00 24.35 C ATOM 213 C CYS A 16 3.758 0.506 5.366 1.00 71.34 C ATOM 214 O CYS A 16 4.318 -0.583 5.240 1.00 1.25 O ATOM 215 CB CYS A 16 1.306 0.574 4.874 1.00 2.42 C ATOM 216 SG CYS A 16 0.796 1.447 6.390 1.00 15.21 S ATOM 0 H CYS A 16 2.212 -0.268 2.740 1.00 61.13 H new ATOM 0 HA CYS A 16 2.754 2.045 4.274 1.00 24.35 H new ATOM 0 HB2 CYS A 16 0.577 0.775 4.089 1.00 2.42 H new ATOM 0 HB3 CYS A 16 1.285 -0.500 5.061 1.00 2.42 H new ATOM 221 N PHE A 17 4.028 1.348 6.358 1.00 24.31 N ATOM 222 CA PHE A 17 5.023 1.034 7.377 1.00 63.23 C ATOM 223 C PHE A 17 4.585 -0.166 8.212 1.00 60.43 C ATOM 224 O PHE A 17 3.411 -0.537 8.220 1.00 41.01 O ATOM 225 CB PHE A 17 5.253 2.244 8.285 1.00 2.55 C ATOM 226 CG PHE A 17 6.396 3.114 7.846 1.00 51.31 C ATOM 227 CD1 PHE A 17 6.209 4.471 7.634 1.00 45.30 C ATOM 228 CD2 PHE A 17 7.656 2.575 7.644 1.00 20.24 C ATOM 229 CE1 PHE A 17 7.259 5.274 7.230 1.00 71.32 C ATOM 230 CE2 PHE A 17 8.709 3.374 7.240 1.00 71.33 C ATOM 231 CZ PHE A 17 8.510 4.725 7.032 1.00 34.13 C ATOM 0 H PHE A 17 3.572 2.252 6.478 1.00 24.31 H new ATOM 0 HA PHE A 17 5.957 0.783 6.873 1.00 63.23 H new ATOM 0 HB2 PHE A 17 4.343 2.843 8.317 1.00 2.55 H new ATOM 0 HB3 PHE A 17 5.441 1.896 9.301 1.00 2.55 H new ATOM 0 HD1 PHE A 17 5.232 4.906 7.786 1.00 45.30 H new ATOM 0 HD2 PHE A 17 7.817 1.519 7.804 1.00 20.24 H new ATOM 0 HE1 PHE A 17 7.101 6.330 7.069 1.00 71.32 H new ATOM 0 HE2 PHE A 17 9.687 2.942 7.087 1.00 71.33 H new ATOM 0 HZ PHE A 17 9.331 5.350 6.715 1.00 34.13 H new ATOM 241 N LYS A 18 5.538 -0.771 8.913 1.00 1.21 N ATOM 242 CA LYS A 18 5.254 -1.929 9.752 1.00 62.13 C ATOM 243 C LYS A 18 4.414 -1.531 10.961 1.00 15.42 C ATOM 244 O LYS A 18 3.311 -2.035 11.174 1.00 3.42 O ATOM 245 CB LYS A 18 6.559 -2.581 10.216 1.00 0.31 C ATOM 246 CG LYS A 18 6.460 -3.231 11.585 1.00 31.53 C ATOM 247 CD LYS A 18 7.645 -4.143 11.855 1.00 52.31 C ATOM 248 CE LYS A 18 7.302 -5.214 12.880 1.00 61.14 C ATOM 249 NZ LYS A 18 8.265 -6.349 12.839 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.515 -0.478 8.917 1.00 1.21 H new ATOM 0 HA LYS A 18 4.688 -2.647 9.158 1.00 62.13 H new ATOM 0 HB2 LYS A 18 6.859 -3.333 9.487 1.00 0.31 H new ATOM 0 HB3 LYS A 18 7.345 -1.826 10.237 1.00 0.31 H new ATOM 0 HG2 LYS A 18 6.411 -2.459 12.353 1.00 31.53 H new ATOM 0 HG3 LYS A 18 5.536 -3.805 11.651 1.00 31.53 H new ATOM 0 HD2 LYS A 18 7.961 -4.616 10.925 1.00 52.31 H new ATOM 0 HD3 LYS A 18 8.487 -3.551 12.214 1.00 52.31 H new ATOM 0 HE2 LYS A 18 7.300 -4.775 13.878 1.00 61.14 H new ATOM 0 HE3 LYS A 18 6.294 -5.586 12.694 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 7.997 -7.057 13.552 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 8.248 -6.784 11.895 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 9.223 -5.999 13.042 1.00 1.02 H new ATOM 263 N PRO A 19 4.945 -0.605 11.773 1.00 32.10 N ATOM 264 CA PRO A 19 4.259 -0.118 12.974 1.00 3.04 C ATOM 265 C PRO A 19 3.039 0.733 12.639 1.00 51.54 C ATOM 266 O PRO A 19 2.277 1.118 13.527 1.00 31.43 O ATOM 267 CB PRO A 19 5.326 0.728 13.673 1.00 72.15 C ATOM 268 CG PRO A 19 6.241 1.162 12.580 1.00 62.23 C ATOM 269 CD PRO A 19 6.255 0.039 11.581 1.00 70.32 C ATOM 0 HA PRO A 19 3.876 -0.935 13.585 1.00 3.04 H new ATOM 0 HB2 PRO A 19 4.882 1.584 14.181 1.00 72.15 H new ATOM 0 HB3 PRO A 19 5.858 0.149 14.428 1.00 72.15 H new ATOM 0 HG2 PRO A 19 5.891 2.087 12.122 1.00 62.23 H new ATOM 0 HG3 PRO A 19 7.243 1.356 12.964 1.00 62.23 H new ATOM 0 HD2 PRO A 19 6.376 0.409 10.563 1.00 70.32 H new ATOM 0 HD3 PRO A 19 7.075 -0.655 11.768 1.00 70.32 H new ATOM 277 N ILE A 20 2.859 1.022 11.355 1.00 72.31 N ATOM 278 CA ILE A 20 1.730 1.826 10.905 1.00 33.31 C ATOM 279 C ILE A 20 0.623 0.948 10.331 1.00 13.21 C ATOM 280 O ILE A 20 -0.542 1.345 10.290 1.00 71.52 O ATOM 281 CB ILE A 20 2.159 2.853 9.840 1.00 73.31 C ATOM 282 CG1 ILE A 20 3.218 3.799 10.409 1.00 10.13 C ATOM 283 CG2 ILE A 20 0.953 3.636 9.343 1.00 33.12 C ATOM 284 CD1 ILE A 20 2.712 4.656 11.548 1.00 61.13 C ATOM 0 H ILE A 20 3.480 0.711 10.608 1.00 72.31 H new ATOM 0 HA ILE A 20 1.353 2.357 11.779 1.00 33.31 H new ATOM 0 HB ILE A 20 2.593 2.318 8.995 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.069 3.213 10.756 1.00 10.13 H new ATOM 0 HG13 ILE A 20 3.582 4.447 9.611 1.00 10.13 H new ATOM 0 HG21 ILE A 20 1.272 4.358 8.591 1.00 33.12 H new ATOM 0 HG22 ILE A 20 0.230 2.950 8.903 1.00 33.12 H new ATOM 0 HG23 ILE A 20 0.492 4.163 10.178 1.00 33.12 H new ATOM 0 HD11 ILE A 20 3.515 5.302 11.902 1.00 61.13 H new ATOM 0 HD12 ILE A 20 1.880 5.269 11.201 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.375 4.016 12.363 1.00 61.13 H new ATOM 296 N CYS A 21 0.995 -0.250 9.890 1.00 45.53 N ATOM 297 CA CYS A 21 0.035 -1.187 9.320 1.00 4.24 C ATOM 298 C CYS A 21 0.206 -2.577 9.925 1.00 2.02 C ATOM 299 O CYS A 21 1.102 -3.328 9.539 1.00 61.32 O ATOM 300 CB CYS A 21 0.199 -1.257 7.800 1.00 73.55 C ATOM 301 SG CYS A 21 -0.780 -0.021 6.889 1.00 24.15 S ATOM 0 H CYS A 21 1.955 -0.594 9.917 1.00 45.53 H new ATOM 0 HA CYS A 21 -0.967 -0.828 9.555 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.252 -1.125 7.552 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.086 -2.253 7.460 1.00 73.55 H new ATOM 306 N ILE A 22 -0.660 -2.913 10.876 1.00 3.24 N ATOM 307 CA ILE A 22 -0.605 -4.212 11.534 1.00 15.53 C ATOM 308 C ILE A 22 -1.990 -4.844 11.618 1.00 20.44 C ATOM 309 O ILE A 22 -2.965 -4.212 12.027 1.00 73.33 O ATOM 310 CB ILE A 22 -0.017 -4.101 12.953 1.00 22.41 C ATOM 311 CG1 ILE A 22 1.433 -3.615 12.891 1.00 4.40 C ATOM 312 CG2 ILE A 22 -0.102 -5.441 13.668 1.00 13.45 C ATOM 313 CD1 ILE A 22 2.358 -4.564 12.162 1.00 41.44 C ATOM 0 H ILE A 22 -1.408 -2.303 11.207 1.00 3.24 H new ATOM 0 HA ILE A 22 0.045 -4.844 10.929 1.00 15.53 H new ATOM 0 HB ILE A 22 -0.601 -3.373 13.516 1.00 22.41 H new ATOM 0 HG12 ILE A 22 1.461 -2.643 12.398 1.00 4.40 H new ATOM 0 HG13 ILE A 22 1.802 -3.469 13.906 1.00 4.40 H new ATOM 0 HG21 ILE A 22 0.318 -5.346 14.670 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -1.145 -5.750 13.739 1.00 13.45 H new ATOM 0 HG23 ILE A 22 0.460 -6.188 13.108 1.00 13.45 H new ATOM 0 HD11 ILE A 22 3.368 -4.155 12.157 1.00 41.44 H new ATOM 0 HD12 ILE A 22 2.360 -5.530 12.667 1.00 41.44 H new ATOM 0 HD13 ILE A 22 2.013 -4.692 11.136 1.00 41.44 H new ATOM 325 N PRO A 23 -2.082 -6.123 11.225 1.00 3.11 N ATOM 326 CA PRO A 23 -3.343 -6.870 11.249 1.00 22.31 C ATOM 327 C PRO A 23 -3.812 -7.171 12.668 1.00 64.35 C ATOM 328 O PRO A 23 -5.005 -7.107 12.967 1.00 64.41 O ATOM 329 CB PRO A 23 -3.000 -8.168 10.513 1.00 71.00 C ATOM 330 CG PRO A 23 -1.531 -8.330 10.695 1.00 71.35 C ATOM 331 CD PRO A 23 -0.961 -6.939 10.727 1.00 74.24 C ATOM 0 HA PRO A 23 -4.158 -6.308 10.794 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.546 -9.015 10.929 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -3.264 -8.106 9.457 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -1.309 -8.864 11.619 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -1.099 -8.910 9.880 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.094 -6.875 11.384 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.636 -6.615 9.738 1.00 74.24 H new ATOM 339 N THR A 24 -2.865 -7.499 13.542 1.00 35.23 N ATOM 340 CA THR A 24 -3.181 -7.810 14.931 1.00 52.02 C ATOM 341 C THR A 24 -3.676 -6.574 15.673 1.00 41.21 C ATOM 342 O THR A 24 -4.261 -6.677 16.751 1.00 51.11 O ATOM 343 CB THR A 24 -1.958 -8.384 15.671 1.00 24.44 C ATOM 344 OG1 THR A 24 -0.875 -7.449 15.625 1.00 60.50 O ATOM 345 CG2 THR A 24 -1.522 -9.704 15.052 1.00 2.22 C ATOM 0 H THR A 24 -1.873 -7.556 13.312 1.00 35.23 H new ATOM 0 HA THR A 24 -3.971 -8.561 14.914 1.00 52.02 H new ATOM 0 HB THR A 24 -2.239 -8.563 16.709 1.00 24.44 H new ATOM 0 HG1 THR A 24 -0.102 -7.820 16.099 1.00 60.50 H new ATOM 0 HG21 THR A 24 -0.657 -10.090 15.591 1.00 2.22 H new ATOM 0 HG22 THR A 24 -2.339 -10.423 15.114 1.00 2.22 H new ATOM 0 HG23 THR A 24 -1.257 -9.546 14.007 1.00 2.22 H new ATOM 353 N LEU A 25 -3.437 -5.405 15.088 1.00 73.44 N ATOM 354 CA LEU A 25 -3.859 -4.146 15.694 1.00 11.53 C ATOM 355 C LEU A 25 -5.252 -3.751 15.214 1.00 74.14 C ATOM 356 O LEU A 25 -5.713 -4.173 14.153 1.00 21.24 O ATOM 357 CB LEU A 25 -2.859 -3.037 15.363 1.00 35.20 C ATOM 358 CG LEU A 25 -1.542 -3.068 16.139 1.00 34.14 C ATOM 359 CD1 LEU A 25 -0.622 -1.950 15.673 1.00 23.31 C ATOM 360 CD2 LEU A 25 -1.801 -2.960 17.634 1.00 13.33 C ATOM 0 H LEU A 25 -2.954 -5.303 14.196 1.00 73.44 H new ATOM 0 HA LEU A 25 -3.893 -4.285 16.775 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -2.631 -3.086 14.298 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -3.341 -2.076 15.542 1.00 35.20 H new ATOM 0 HG LEU A 25 -1.050 -4.021 15.944 1.00 34.14 H new ATOM 0 HD11 LEU A 25 0.310 -1.988 16.236 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -0.410 -2.072 14.611 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -1.107 -0.988 15.837 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -0.852 -2.984 18.170 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -2.315 -2.023 17.847 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -2.421 -3.796 17.957 1.00 13.33 H new ATOM 372 N PRO A 26 -5.939 -2.919 16.011 1.00 73.52 N ATOM 373 CA PRO A 26 -7.288 -2.445 15.686 1.00 3.22 C ATOM 374 C PRO A 26 -7.295 -1.479 14.507 1.00 5.35 C ATOM 375 O PRO A 26 -6.254 -0.989 14.068 1.00 41.33 O ATOM 376 CB PRO A 26 -7.730 -1.731 16.966 1.00 25.40 C ATOM 377 CG PRO A 26 -6.461 -1.313 17.624 1.00 11.45 C ATOM 378 CD PRO A 26 -5.451 -2.375 17.290 1.00 24.41 C ATOM 0 HA PRO A 26 -7.946 -3.261 15.387 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -8.362 -0.871 16.742 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -8.310 -2.393 17.609 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -6.136 -0.338 17.261 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.592 -1.224 18.703 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -4.448 -1.960 17.193 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.405 -3.143 18.062 1.00 24.41 H new ATOM 386 N PRO A 27 -8.495 -1.197 13.979 1.00 30.52 N ATOM 387 CA PRO A 27 -8.666 -0.285 12.844 1.00 3.15 C ATOM 388 C PRO A 27 -8.379 1.165 13.216 1.00 53.11 C ATOM 389 O PRO A 27 -7.911 1.453 14.318 1.00 12.54 O ATOM 390 CB PRO A 27 -10.140 -0.460 12.469 1.00 62.32 C ATOM 391 CG PRO A 27 -10.800 -0.914 13.724 1.00 12.35 C ATOM 392 CD PRO A 27 -9.778 -1.744 14.452 1.00 13.31 C ATOM 0 HA PRO A 27 -7.975 -0.511 12.032 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -10.571 0.475 12.111 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -10.261 -1.193 11.671 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -11.115 -0.064 14.329 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -11.694 -1.498 13.506 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -9.881 -1.651 15.533 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -9.876 -2.803 14.213 1.00 13.31 H new ATOM 400 N LEU A 28 -8.663 2.075 12.291 1.00 52.22 N ATOM 401 CA LEU A 28 -8.435 3.498 12.522 1.00 63.02 C ATOM 402 C LEU A 28 -9.757 4.254 12.609 1.00 11.23 C ATOM 403 O LEU A 28 -9.878 5.235 13.343 1.00 22.14 O ATOM 404 CB LEU A 28 -7.571 4.085 11.405 1.00 52.01 C ATOM 405 CG LEU A 28 -8.264 4.288 10.057 1.00 52.11 C ATOM 406 CD1 LEU A 28 -8.870 5.680 9.972 1.00 54.41 C ATOM 407 CD2 LEU A 28 -7.285 4.060 8.914 1.00 1.33 C ATOM 0 H LEU A 28 -9.051 1.854 11.374 1.00 52.22 H new ATOM 0 HA LEU A 28 -7.912 3.607 13.472 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -7.183 5.047 11.740 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -6.713 3.430 11.255 1.00 52.01 H new ATOM 0 HG LEU A 28 -9.069 3.558 9.971 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -9.359 5.806 9.006 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -9.603 5.807 10.769 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -8.083 6.427 10.081 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -7.796 4.209 7.963 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -6.459 4.766 8.997 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -6.899 3.042 8.963 1.00 1.33 H new ATOM 419 N THR A 29 -10.749 3.789 11.855 1.00 54.15 N ATOM 420 CA THR A 29 -12.063 4.420 11.847 1.00 42.35 C ATOM 421 C THR A 29 -12.601 4.588 13.263 1.00 42.22 C ATOM 422 O THR A 29 -13.127 5.642 13.617 1.00 4.55 O ATOM 423 CB THR A 29 -13.073 3.603 11.020 1.00 35.23 C ATOM 424 OG1 THR A 29 -12.534 3.324 9.723 1.00 34.35 O ATOM 425 CG2 THR A 29 -14.389 4.354 10.877 1.00 54.42 C ATOM 0 H THR A 29 -10.667 2.978 11.242 1.00 54.15 H new ATOM 0 HA THR A 29 -11.939 5.402 11.390 1.00 42.35 H new ATOM 0 HB THR A 29 -13.262 2.666 11.543 1.00 35.23 H new ATOM 0 HG1 THR A 29 -13.182 2.803 9.205 1.00 34.35 H new ATOM 0 HG21 THR A 29 -15.086 3.757 10.289 1.00 54.42 H new ATOM 0 HG22 THR A 29 -14.812 4.538 11.865 1.00 54.42 H new ATOM 0 HG23 THR A 29 -14.212 5.305 10.375 1.00 54.42 H new ATOM 433 N GLY A 30 -12.465 3.540 14.071 1.00 5.11 N ATOM 434 CA GLY A 30 -12.943 3.593 15.441 1.00 14.12 C ATOM 435 C GLY A 30 -12.123 4.531 16.305 1.00 72.32 C ATOM 436 O GLY A 30 -12.583 4.984 17.352 1.00 71.11 O ATOM 0 H GLY A 30 -12.033 2.656 13.802 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -13.984 3.915 15.447 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -12.917 2.592 15.871 1.00 14.12 H new ATOM 440 N GLY A 31 -10.901 4.821 15.866 1.00 25.30 N ATOM 441 CA GLY A 31 -10.034 5.707 16.620 1.00 65.12 C ATOM 442 C GLY A 31 -10.680 7.049 16.902 1.00 75.03 C ATOM 443 O GLY A 31 -10.529 7.602 17.992 1.00 24.12 O ATOM 0 H GLY A 31 -10.497 4.458 15.003 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -9.765 5.231 17.563 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -9.108 5.862 16.066 1.00 65.12 H new ATOM 447 N HIS A 32 -11.401 7.576 15.918 1.00 15.21 N ATOM 448 CA HIS A 32 -12.072 8.862 16.065 1.00 61.41 C ATOM 449 C HIS A 32 -13.576 8.674 16.245 1.00 51.14 C ATOM 450 O HIS A 32 -14.163 7.739 15.701 1.00 20.32 O ATOM 451 CB HIS A 32 -11.799 9.746 14.848 1.00 71.20 C ATOM 452 CG HIS A 32 -12.413 11.109 14.947 1.00 34.13 C ATOM 453 ND1 HIS A 32 -13.114 11.696 13.915 1.00 74.11 N ATOM 454 CD2 HIS A 32 -12.428 12.001 15.966 1.00 35.11 C ATOM 455 CE1 HIS A 32 -13.533 12.890 14.294 1.00 12.22 C ATOM 456 NE2 HIS A 32 -13.131 13.099 15.534 1.00 11.43 N ATOM 0 H HIS A 32 -11.536 7.132 15.010 1.00 15.21 H new ATOM 0 HA HIS A 32 -11.676 9.350 16.955 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -10.722 9.850 14.720 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -12.180 9.249 13.956 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -11.972 11.873 16.937 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -14.107 13.578 13.692 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -13.313 13.940 16.082 1.00 11.43 H new ATOM 464 N ALA A 33 -14.192 9.567 17.012 1.00 32.43 N ATOM 465 CA ALA A 33 -15.626 9.500 17.262 1.00 33.44 C ATOM 466 C ALA A 33 -16.360 10.635 16.557 1.00 13.02 C ATOM 467 O ALA A 33 -17.508 10.942 16.883 1.00 74.44 O ATOM 468 CB ALA A 33 -15.904 9.538 18.757 1.00 33.01 C ATOM 0 H ALA A 33 -13.720 10.346 17.471 1.00 32.43 H new ATOM 0 HA ALA A 33 -15.996 8.557 16.859 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -16.979 9.487 18.929 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -15.419 8.689 19.239 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -15.513 10.465 19.176 1.00 33.01 H new TER 474 ALA A 33