USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 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 Set 1.1: A 16 CYS SG : rot 147:sc= -20.4! USER MOD Set 1.2: A 21 CYS SG : rot 98:sc= -22.9! USER MOD Single : A 1 GLY N :NH3+ 153:sc= -0.0276 (180deg=-0.0554) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.2) 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 -23:sc= 0.0756 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.0813 X(o=-0.081,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.604 -0.956 -0.161 1.00 62.34 N ATOM 2 CA GLY A 1 2.366 -0.838 -1.391 1.00 74.25 C ATOM 3 C GLY A 1 2.273 0.547 -2.000 1.00 11.45 C ATOM 4 O GLY A 1 1.542 0.761 -2.967 1.00 74.31 O ATOM 0 H2 GLY A 1 1.312 -1.945 -0.027 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.411 -1.074 -1.191 1.00 74.25 H new ATOM 0 HA3 GLY A 1 2.005 -1.573 -2.110 1.00 74.25 H new ATOM 8 N VAL A 2 3.016 1.492 -1.432 1.00 3.20 N ATOM 9 CA VAL A 2 3.014 2.865 -1.924 1.00 22.34 C ATOM 10 C VAL A 2 4.326 3.568 -1.596 1.00 42.34 C ATOM 11 O VAL A 2 4.927 4.217 -2.454 1.00 30.45 O ATOM 12 CB VAL A 2 1.848 3.674 -1.326 1.00 63.42 C ATOM 13 CG1 VAL A 2 0.536 3.295 -1.996 1.00 34.40 C ATOM 14 CG2 VAL A 2 1.769 3.462 0.178 1.00 0.11 C ATOM 0 H VAL A 2 3.627 1.332 -0.631 1.00 3.20 H new ATOM 0 HA VAL A 2 2.893 2.813 -3.006 1.00 22.34 H new ATOM 0 HB VAL A 2 2.030 4.733 -1.511 1.00 63.42 H new ATOM 0 HG11 VAL A 2 -0.276 3.877 -1.560 1.00 34.40 H new ATOM 0 HG12 VAL A 2 0.599 3.503 -3.064 1.00 34.40 H new ATOM 0 HG13 VAL A 2 0.343 2.233 -1.844 1.00 34.40 H new ATOM 0 HG21 VAL A 2 0.940 4.041 0.584 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.611 2.404 0.389 1.00 0.11 H new ATOM 0 HG23 VAL A 2 2.700 3.788 0.641 1.00 0.11 H new ATOM 24 N LEU A 3 4.768 3.434 -0.350 1.00 3.24 N ATOM 25 CA LEU A 3 6.011 4.056 0.092 1.00 4.33 C ATOM 26 C LEU A 3 6.261 3.782 1.571 1.00 31.14 C ATOM 27 O LEU A 3 5.340 3.828 2.386 1.00 61.12 O ATOM 28 CB LEU A 3 5.967 5.565 -0.159 1.00 32.30 C ATOM 29 CG LEU A 3 6.997 6.402 0.600 1.00 12.33 C ATOM 30 CD1 LEU A 3 8.407 5.925 0.288 1.00 51.20 C ATOM 31 CD2 LEU A 3 6.843 7.876 0.258 1.00 22.20 C ATOM 0 H LEU A 3 4.284 2.900 0.372 1.00 3.24 H new ATOM 0 HA LEU A 3 6.830 3.622 -0.482 1.00 4.33 H new ATOM 0 HB2 LEU A 3 6.102 5.740 -1.226 1.00 32.30 H new ATOM 0 HB3 LEU A 3 4.972 5.927 0.100 1.00 32.30 H new ATOM 0 HG LEU A 3 6.821 6.277 1.669 1.00 12.33 H new ATOM 0 HD11 LEU A 3 9.126 6.532 0.837 1.00 51.20 H new ATOM 0 HD12 LEU A 3 8.512 4.881 0.585 1.00 51.20 H new ATOM 0 HD13 LEU A 3 8.595 6.019 -0.782 1.00 51.20 H new ATOM 0 HD21 LEU A 3 7.584 8.456 0.807 1.00 22.20 H new ATOM 0 HD22 LEU A 3 6.991 8.019 -0.812 1.00 22.20 H new ATOM 0 HD23 LEU A 3 5.843 8.211 0.534 1.00 22.20 H new ATOM 43 N GLY A 4 7.514 3.498 1.912 1.00 61.02 N ATOM 44 CA GLY A 4 7.863 3.223 3.294 1.00 4.32 C ATOM 45 C GLY A 4 9.006 2.235 3.417 1.00 61.44 C ATOM 46 O GLY A 4 10.032 2.376 2.753 1.00 63.24 O ATOM 0 H GLY A 4 8.294 3.453 1.256 1.00 61.02 H new ATOM 0 HA2 GLY A 4 8.137 4.155 3.789 1.00 4.32 H new ATOM 0 HA3 GLY A 4 6.990 2.831 3.815 1.00 4.32 H new ATOM 50 N ASN A 5 8.829 1.232 4.272 1.00 14.04 N ATOM 51 CA ASN A 5 9.855 0.217 4.482 1.00 32.54 C ATOM 52 C ASN A 5 9.239 -1.178 4.523 1.00 3.12 C ATOM 53 O ASN A 5 9.566 -2.036 3.703 1.00 64.31 O ATOM 54 CB ASN A 5 10.614 0.491 5.782 1.00 63.13 C ATOM 55 CG ASN A 5 11.771 -0.466 5.988 1.00 34.53 C ATOM 56 OD1 ASN A 5 12.540 -0.736 5.066 1.00 21.44 O ATOM 57 ND2 ASN A 5 11.901 -0.985 7.204 1.00 5.14 N ATOM 0 H ASN A 5 7.985 1.101 4.830 1.00 14.04 H new ATOM 0 HA ASN A 5 10.553 0.262 3.646 1.00 32.54 H new ATOM 0 HB2 ASN A 5 10.990 1.514 5.771 1.00 63.13 H new ATOM 0 HB3 ASN A 5 9.927 0.413 6.624 1.00 63.13 H new ATOM 0 HD21 ASN A 5 12.662 -1.635 7.402 1.00 5.14 H new ATOM 0 HD22 ASN A 5 11.240 -0.733 7.939 1.00 5.14 H new ATOM 64 N ASP A 6 8.348 -1.397 5.483 1.00 35.02 N ATOM 65 CA ASP A 6 7.684 -2.687 5.631 1.00 35.45 C ATOM 66 C ASP A 6 6.970 -3.082 4.342 1.00 42.10 C ATOM 67 O ASP A 6 6.997 -2.347 3.356 1.00 34.45 O ATOM 68 CB ASP A 6 6.686 -2.642 6.789 1.00 42.25 C ATOM 69 CG ASP A 6 6.537 -3.985 7.477 1.00 51.25 C ATOM 70 OD1 ASP A 6 5.525 -4.672 7.225 1.00 73.53 O ATOM 71 OD2 ASP A 6 7.433 -4.349 8.267 1.00 43.20 O1- ATOM 0 H ASP A 6 8.068 -0.698 6.171 1.00 35.02 H new ATOM 0 HA ASP A 6 8.445 -3.437 5.848 1.00 35.45 H new ATOM 0 HB2 ASP A 6 7.011 -1.898 7.517 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.714 -2.319 6.415 1.00 42.25 H new ATOM 76 N ALA A 7 6.331 -4.247 4.358 1.00 75.22 N ATOM 77 CA ALA A 7 5.609 -4.739 3.192 1.00 14.22 C ATOM 78 C ALA A 7 4.111 -4.821 3.468 1.00 42.45 C ATOM 79 O ALA A 7 3.683 -5.451 4.434 1.00 44.53 O ATOM 80 CB ALA A 7 6.146 -6.100 2.774 1.00 62.52 C ATOM 0 H ALA A 7 6.299 -4.868 5.167 1.00 75.22 H new ATOM 0 HA ALA A 7 5.763 -4.034 2.376 1.00 14.22 H new ATOM 0 HB1 ALA A 7 5.597 -6.455 1.902 1.00 62.52 H new ATOM 0 HB2 ALA A 7 7.204 -6.013 2.527 1.00 62.52 H new ATOM 0 HB3 ALA A 7 6.022 -6.808 3.594 1.00 62.52 H new ATOM 86 N GLU A 8 3.321 -4.179 2.613 1.00 11.14 N ATOM 87 CA GLU A 8 1.871 -4.179 2.768 1.00 75.51 C ATOM 88 C GLU A 8 1.261 -5.447 2.177 1.00 42.04 C ATOM 89 O GLU A 8 0.044 -5.628 2.190 1.00 2.14 O ATOM 90 CB GLU A 8 1.264 -2.947 2.094 1.00 13.23 C ATOM 91 CG GLU A 8 0.981 -3.139 0.614 1.00 32.11 C ATOM 92 CD GLU A 8 0.350 -1.916 -0.023 1.00 1.44 C ATOM 93 OE1 GLU A 8 0.340 -0.848 0.623 1.00 41.33 O ATOM 0 H GLU A 8 3.660 -3.653 1.807 1.00 11.14 H new ATOM 0 HA GLU A 8 1.645 -4.150 3.834 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.335 -2.686 2.602 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.943 -2.104 2.219 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.912 -3.374 0.097 1.00 32.11 H new ATOM 0 HG3 GLU A 8 0.319 -3.995 0.483 1.00 32.11 H new ATOM 100 N GLY A 9 2.117 -6.322 1.657 1.00 41.22 N ATOM 101 CA GLY A 9 1.644 -7.562 1.068 1.00 65.24 C ATOM 102 C GLY A 9 2.183 -7.780 -0.332 1.00 63.20 C ATOM 103 O GLY A 9 1.624 -8.559 -1.105 1.00 4.01 O ATOM 0 H GLY A 9 3.129 -6.195 1.633 1.00 41.22 H new ATOM 0 HA2 GLY A 9 1.939 -8.398 1.702 1.00 65.24 H new ATOM 0 HA3 GLY A 9 0.554 -7.554 1.038 1.00 65.24 H new ATOM 107 N ILE A 10 3.271 -7.092 -0.659 1.00 24.13 N ATOM 108 CA ILE A 10 3.885 -7.215 -1.976 1.00 13.42 C ATOM 109 C ILE A 10 5.389 -7.438 -1.862 1.00 15.31 C ATOM 110 O ILE A 10 6.026 -6.983 -0.912 1.00 52.41 O ATOM 111 CB ILE A 10 3.626 -5.964 -2.836 1.00 34.13 C ATOM 112 CG1 ILE A 10 2.156 -5.549 -2.744 1.00 0.23 C ATOM 113 CG2 ILE A 10 4.019 -6.226 -4.283 1.00 73.34 C ATOM 114 CD1 ILE A 10 1.946 -4.052 -2.796 1.00 3.24 C ATOM 0 H ILE A 10 3.746 -6.444 -0.031 1.00 24.13 H new ATOM 0 HA ILE A 10 3.428 -8.079 -2.459 1.00 13.42 H new ATOM 0 HB ILE A 10 4.238 -5.147 -2.455 1.00 34.13 H new ATOM 0 HG12 ILE A 10 1.604 -6.014 -3.561 1.00 0.23 H new ATOM 0 HG13 ILE A 10 1.736 -5.935 -1.815 1.00 0.23 H new ATOM 0 HG21 ILE A 10 3.830 -5.333 -4.879 1.00 73.34 H new ATOM 0 HG22 ILE A 10 5.078 -6.478 -4.332 1.00 73.34 H new ATOM 0 HG23 ILE A 10 3.430 -7.055 -4.676 1.00 73.34 H new ATOM 0 HD11 ILE A 10 0.881 -3.831 -2.726 1.00 3.24 H new ATOM 0 HD12 ILE A 10 2.470 -3.582 -1.964 1.00 3.24 H new ATOM 0 HD13 ILE A 10 2.336 -3.662 -3.736 1.00 3.24 H new ATOM 126 N THR A 11 5.953 -8.141 -2.840 1.00 22.22 N ATOM 127 CA THR A 11 7.382 -8.425 -2.851 1.00 42.12 C ATOM 128 C THR A 11 8.182 -7.204 -3.292 1.00 5.54 C ATOM 129 O THR A 11 9.371 -7.088 -2.995 1.00 30.15 O ATOM 130 CB THR A 11 7.714 -9.605 -3.784 1.00 52.23 C ATOM 131 OG1 THR A 11 6.898 -10.734 -3.453 1.00 51.32 O ATOM 132 CG2 THR A 11 9.183 -9.985 -3.675 1.00 24.35 C ATOM 0 H THR A 11 5.441 -8.524 -3.635 1.00 22.22 H new ATOM 0 HA THR A 11 7.659 -8.689 -1.830 1.00 42.12 H new ATOM 0 HB THR A 11 7.511 -9.298 -4.810 1.00 52.23 H new ATOM 0 HG1 THR A 11 7.113 -11.480 -4.051 1.00 51.32 H new ATOM 0 HG21 THR A 11 9.393 -10.820 -4.343 1.00 24.35 H new ATOM 0 HG22 THR A 11 9.801 -9.132 -3.955 1.00 24.35 H new ATOM 0 HG23 THR A 11 9.409 -10.275 -2.649 1.00 24.35 H new ATOM 140 N LEU A 12 7.522 -6.295 -4.001 1.00 42.33 N ATOM 141 CA LEU A 12 8.171 -5.080 -4.482 1.00 52.12 C ATOM 142 C LEU A 12 8.991 -4.426 -3.375 1.00 23.43 C ATOM 143 O LEU A 12 8.786 -4.699 -2.191 1.00 15.54 O ATOM 144 CB LEU A 12 7.127 -4.094 -5.009 1.00 32.55 C ATOM 145 CG LEU A 12 6.376 -4.523 -6.270 1.00 74.22 C ATOM 146 CD1 LEU A 12 5.165 -3.632 -6.499 1.00 72.55 C ATOM 147 CD2 LEU A 12 7.301 -4.490 -7.479 1.00 74.22 C ATOM 0 H LEU A 12 6.538 -6.376 -4.256 1.00 42.33 H new ATOM 0 HA LEU A 12 8.844 -5.355 -5.294 1.00 52.12 H new ATOM 0 HB2 LEU A 12 6.397 -3.912 -4.220 1.00 32.55 H new ATOM 0 HB3 LEU A 12 7.622 -3.144 -5.211 1.00 32.55 H new ATOM 0 HG LEU A 12 6.028 -5.547 -6.132 1.00 74.22 H new ATOM 0 HD11 LEU A 12 4.643 -3.952 -7.401 1.00 72.55 H new ATOM 0 HD12 LEU A 12 4.492 -3.706 -5.645 1.00 72.55 H new ATOM 0 HD13 LEU A 12 5.491 -2.598 -6.616 1.00 72.55 H new ATOM 0 HD21 LEU A 12 6.750 -4.798 -8.367 1.00 74.22 H new ATOM 0 HD22 LEU A 12 7.680 -3.478 -7.620 1.00 74.22 H new ATOM 0 HD23 LEU A 12 8.137 -5.171 -7.316 1.00 74.22 H new ATOM 159 N LEU A 13 9.920 -3.561 -3.766 1.00 42.53 N ATOM 160 CA LEU A 13 10.771 -2.865 -2.807 1.00 43.11 C ATOM 161 C LEU A 13 10.000 -1.753 -2.102 1.00 14.51 C ATOM 162 O LEU A 13 9.851 -1.746 -0.880 1.00 22.33 O ATOM 163 CB LEU A 13 11.997 -2.283 -3.511 1.00 5.32 C ATOM 164 CG LEU A 13 12.559 -0.989 -2.921 1.00 14.01 C ATOM 165 CD1 LEU A 13 12.943 -1.189 -1.464 1.00 73.32 C ATOM 166 CD2 LEU A 13 13.757 -0.510 -3.729 1.00 3.10 C ATOM 0 H LEU A 13 10.103 -3.325 -4.741 1.00 42.53 H new ATOM 0 HA LEU A 13 11.098 -3.587 -2.059 1.00 43.11 H new ATOM 0 HB2 LEU A 13 12.786 -3.035 -3.504 1.00 5.32 H new ATOM 0 HB3 LEU A 13 11.740 -2.101 -4.554 1.00 5.32 H new ATOM 0 HG LEU A 13 11.784 -0.224 -2.969 1.00 14.01 H new ATOM 0 HD11 LEU A 13 13.341 -0.257 -1.061 1.00 73.32 H new ATOM 0 HD12 LEU A 13 12.063 -1.484 -0.893 1.00 73.32 H new ATOM 0 HD13 LEU A 13 13.701 -1.969 -1.391 1.00 73.32 H new ATOM 0 HD21 LEU A 13 14.144 0.412 -3.295 1.00 3.10 H new ATOM 0 HD22 LEU A 13 14.535 -1.273 -3.713 1.00 3.10 H new ATOM 0 HD23 LEU A 13 13.451 -0.325 -4.759 1.00 3.10 H new ATOM 178 N PRO A 14 9.495 -0.791 -2.889 1.00 44.14 N ATOM 179 CA PRO A 14 8.728 0.341 -2.362 1.00 1.44 C ATOM 180 C PRO A 14 7.362 -0.079 -1.833 1.00 24.23 C ATOM 181 O PRO A 14 6.388 -0.148 -2.585 1.00 42.45 O ATOM 182 CB PRO A 14 8.572 1.260 -3.577 1.00 53.41 C ATOM 183 CG PRO A 14 8.676 0.352 -4.754 1.00 61.43 C ATOM 184 CD PRO A 14 9.633 -0.736 -4.354 1.00 25.12 C ATOM 0 HA PRO A 14 9.227 0.812 -1.515 1.00 1.44 H new ATOM 0 HB2 PRO A 14 7.614 1.779 -3.561 1.00 53.41 H new ATOM 0 HB3 PRO A 14 9.348 2.025 -3.597 1.00 53.41 H new ATOM 0 HG2 PRO A 14 7.702 -0.062 -5.015 1.00 61.43 H new ATOM 0 HG3 PRO A 14 9.040 0.889 -5.630 1.00 61.43 H new ATOM 0 HD2 PRO A 14 9.375 -1.688 -4.818 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.655 -0.502 -4.653 1.00 25.12 H new ATOM 192 N LEU A 15 7.295 -0.360 -0.537 1.00 25.00 N ATOM 193 CA LEU A 15 6.046 -0.773 0.093 1.00 63.21 C ATOM 194 C LEU A 15 5.680 0.161 1.242 1.00 33.43 C ATOM 195 O LEU A 15 6.484 0.996 1.658 1.00 14.01 O ATOM 196 CB LEU A 15 6.162 -2.210 0.606 1.00 13.14 C ATOM 197 CG LEU A 15 5.821 -3.311 -0.399 1.00 53.31 C ATOM 198 CD1 LEU A 15 4.316 -3.415 -0.588 1.00 63.42 C ATOM 199 CD2 LEU A 15 6.511 -3.050 -1.730 1.00 12.54 C ATOM 0 H LEU A 15 8.091 -0.309 0.099 1.00 25.00 H new ATOM 0 HA LEU A 15 5.256 -0.723 -0.656 1.00 63.21 H new ATOM 0 HB2 LEU A 15 7.182 -2.368 0.956 1.00 13.14 H new ATOM 0 HB3 LEU A 15 5.508 -2.320 1.471 1.00 13.14 H new ATOM 0 HG LEU A 15 6.183 -4.261 -0.005 1.00 53.31 H new ATOM 0 HD11 LEU A 15 4.093 -4.204 -1.307 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.845 -3.650 0.366 1.00 63.42 H new ATOM 0 HD13 LEU A 15 3.930 -2.466 -0.960 1.00 63.42 H new ATOM 0 HD21 LEU A 15 6.257 -3.843 -2.433 1.00 12.54 H new ATOM 0 HD22 LEU A 15 6.180 -2.091 -2.130 1.00 12.54 H new ATOM 0 HD23 LEU A 15 7.591 -3.028 -1.582 1.00 12.54 H new ATOM 211 N CYS A 16 4.462 0.012 1.753 1.00 61.13 N ATOM 212 CA CYS A 16 3.989 0.841 2.856 1.00 24.35 C ATOM 213 C CYS A 16 4.734 0.507 4.145 1.00 71.34 C ATOM 214 O CYS A 16 5.359 -0.547 4.259 1.00 1.25 O ATOM 215 CB CYS A 16 2.485 0.648 3.058 1.00 2.42 C ATOM 216 SG CYS A 16 1.650 2.070 3.831 1.00 15.21 S ATOM 0 H CYS A 16 3.785 -0.675 1.421 1.00 61.13 H new ATOM 0 HA CYS A 16 4.184 1.883 2.604 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.022 0.450 2.091 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.323 -0.235 3.676 1.00 2.42 H new ATOM 0 HG CYS A 16 0.439 2.167 3.368 1.00 15.21 H new ATOM 221 N PHE A 17 4.661 1.412 5.115 1.00 24.31 N ATOM 222 CA PHE A 17 5.328 1.215 6.397 1.00 63.23 C ATOM 223 C PHE A 17 4.686 0.069 7.174 1.00 60.43 C ATOM 224 O PHE A 17 3.634 -0.443 6.791 1.00 41.01 O ATOM 225 CB PHE A 17 5.276 2.500 7.226 1.00 2.55 C ATOM 226 CG PHE A 17 6.293 3.524 6.810 1.00 51.31 C ATOM 227 CD1 PHE A 17 7.647 3.277 6.963 1.00 45.30 C ATOM 228 CD2 PHE A 17 5.894 4.734 6.265 1.00 20.24 C ATOM 229 CE1 PHE A 17 8.586 4.217 6.580 1.00 71.32 C ATOM 230 CE2 PHE A 17 6.827 5.677 5.880 1.00 71.33 C ATOM 231 CZ PHE A 17 8.175 5.419 6.039 1.00 34.13 C ATOM 0 H PHE A 17 4.147 2.289 5.038 1.00 24.31 H new ATOM 0 HA PHE A 17 6.369 0.959 6.201 1.00 63.23 H new ATOM 0 HB2 PHE A 17 4.280 2.935 7.145 1.00 2.55 H new ATOM 0 HB3 PHE A 17 5.431 2.252 8.276 1.00 2.55 H new ATOM 0 HD1 PHE A 17 7.974 2.339 7.387 1.00 45.30 H new ATOM 0 HD2 PHE A 17 4.842 4.942 6.140 1.00 20.24 H new ATOM 0 HE1 PHE A 17 9.639 4.011 6.704 1.00 71.32 H new ATOM 0 HE2 PHE A 17 6.503 6.615 5.455 1.00 71.33 H new ATOM 0 HZ PHE A 17 8.906 6.156 5.741 1.00 34.13 H new ATOM 241 N LYS A 18 5.328 -0.330 8.266 1.00 1.21 N ATOM 242 CA LYS A 18 4.822 -1.414 9.099 1.00 62.13 C ATOM 243 C LYS A 18 3.531 -1.005 9.801 1.00 15.42 C ATOM 244 O LYS A 18 2.483 -1.630 9.639 1.00 3.42 O ATOM 245 CB LYS A 18 5.871 -1.822 10.135 1.00 0.31 C ATOM 246 CG LYS A 18 5.276 -2.323 11.440 1.00 31.53 C ATOM 247 CD LYS A 18 6.317 -3.023 12.296 1.00 52.31 C ATOM 248 CE LYS A 18 7.312 -2.034 12.884 1.00 61.14 C ATOM 249 NZ LYS A 18 7.909 -2.536 14.153 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.201 0.082 8.595 1.00 1.21 H new ATOM 0 HA LYS A 18 4.609 -2.265 8.452 1.00 62.13 H new ATOM 0 HB2 LYS A 18 6.504 -2.602 9.711 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.515 -0.967 10.344 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.853 -1.485 11.993 1.00 31.53 H new ATOM 0 HG3 LYS A 18 4.457 -3.010 11.227 1.00 31.53 H new ATOM 0 HD2 LYS A 18 5.822 -3.565 13.102 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.848 -3.761 11.694 1.00 52.31 H new ATOM 0 HE2 LYS A 18 8.105 -1.843 12.161 1.00 61.14 H new ATOM 0 HE3 LYS A 18 6.813 -1.083 13.069 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 8.581 -1.834 14.522 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 7.156 -2.695 14.852 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 8.407 -3.431 13.972 1.00 1.02 H new ATOM 263 N PRO A 19 3.606 0.071 10.598 1.00 32.10 N ATOM 264 CA PRO A 19 2.452 0.589 11.339 1.00 3.04 C ATOM 265 C PRO A 19 1.410 1.220 10.421 1.00 51.54 C ATOM 266 O PRO A 19 0.241 1.345 10.788 1.00 31.43 O ATOM 267 CB PRO A 19 3.066 1.648 12.258 1.00 72.15 C ATOM 268 CG PRO A 19 4.309 2.080 11.560 1.00 62.23 C ATOM 269 CD PRO A 19 4.823 0.865 10.838 1.00 70.32 C ATOM 0 HA PRO A 19 1.922 -0.201 11.871 1.00 3.04 H new ATOM 0 HB2 PRO A 19 2.385 2.485 12.408 1.00 72.15 H new ATOM 0 HB3 PRO A 19 3.287 1.237 13.243 1.00 72.15 H new ATOM 0 HG2 PRO A 19 4.102 2.891 10.861 1.00 62.23 H new ATOM 0 HG3 PRO A 19 5.046 2.452 12.271 1.00 62.23 H new ATOM 0 HD2 PRO A 19 5.319 1.132 9.905 1.00 70.32 H new ATOM 0 HD3 PRO A 19 5.548 0.317 11.439 1.00 70.32 H new ATOM 277 N ILE A 20 1.841 1.616 9.229 1.00 72.31 N ATOM 278 CA ILE A 20 0.944 2.232 8.259 1.00 33.31 C ATOM 279 C ILE A 20 0.422 1.204 7.261 1.00 13.21 C ATOM 280 O ILE A 20 1.050 0.169 7.033 1.00 71.52 O ATOM 281 CB ILE A 20 1.642 3.369 7.489 1.00 73.31 C ATOM 282 CG1 ILE A 20 2.470 4.229 8.446 1.00 10.13 C ATOM 283 CG2 ILE A 20 0.617 4.220 6.756 1.00 33.12 C ATOM 284 CD1 ILE A 20 1.660 4.832 9.572 1.00 61.13 C ATOM 0 H ILE A 20 2.806 1.522 8.911 1.00 72.31 H new ATOM 0 HA ILE A 20 0.107 2.645 8.822 1.00 33.31 H new ATOM 0 HB ILE A 20 2.314 2.929 6.752 1.00 73.31 H new ATOM 0 HG12 ILE A 20 3.269 3.620 8.870 1.00 10.13 H new ATOM 0 HG13 ILE A 20 2.946 5.031 7.882 1.00 10.13 H new ATOM 0 HG21 ILE A 20 1.126 5.019 6.217 1.00 33.12 H new ATOM 0 HG22 ILE A 20 0.067 3.599 6.049 1.00 33.12 H new ATOM 0 HG23 ILE A 20 -0.078 4.653 7.476 1.00 33.12 H new ATOM 0 HD11 ILE A 20 2.312 5.428 10.210 1.00 61.13 H new ATOM 0 HD12 ILE A 20 0.878 5.468 9.157 1.00 61.13 H new ATOM 0 HD13 ILE A 20 1.206 4.035 10.161 1.00 61.13 H new ATOM 296 N CYS A 21 -0.730 1.495 6.667 1.00 45.53 N ATOM 297 CA CYS A 21 -1.337 0.597 5.693 1.00 4.24 C ATOM 298 C CYS A 21 -1.710 -0.735 6.338 1.00 2.02 C ATOM 299 O CYS A 21 -1.325 -1.799 5.854 1.00 61.32 O ATOM 300 CB CYS A 21 -0.381 0.360 4.522 1.00 73.55 C ATOM 301 SG CYS A 21 0.294 1.886 3.792 1.00 24.15 S ATOM 0 H CYS A 21 -1.262 2.347 6.844 1.00 45.53 H new ATOM 0 HA CYS A 21 -2.247 1.067 5.321 1.00 4.24 H new ATOM 0 HB2 CYS A 21 0.446 -0.264 4.862 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.905 -0.200 3.747 1.00 73.55 H new ATOM 0 HG CYS A 21 1.473 2.119 4.287 1.00 24.15 H new ATOM 306 N ILE A 22 -2.460 -0.666 7.432 1.00 3.24 N ATOM 307 CA ILE A 22 -2.886 -1.866 8.142 1.00 15.53 C ATOM 308 C ILE A 22 -4.230 -2.364 7.623 1.00 20.44 C ATOM 309 O ILE A 22 -5.182 -1.601 7.460 1.00 73.33 O ATOM 310 CB ILE A 22 -2.995 -1.614 9.658 1.00 22.41 C ATOM 311 CG1 ILE A 22 -1.687 -1.029 10.195 1.00 4.40 C ATOM 312 CG2 ILE A 22 -3.343 -2.904 10.385 1.00 13.45 C ATOM 313 CD1 ILE A 22 -1.722 -0.733 11.678 1.00 41.44 C ATOM 0 H ILE A 22 -2.785 0.207 7.846 1.00 3.24 H new ATOM 0 HA ILE A 22 -2.126 -2.626 7.962 1.00 15.53 H new ATOM 0 HB ILE A 22 -3.793 -0.893 9.836 1.00 22.41 H new ATOM 0 HG12 ILE A 22 -0.875 -1.727 9.991 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -1.460 -0.110 9.654 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -3.417 -2.710 11.455 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -4.297 -3.282 10.018 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -2.565 -3.645 10.203 1.00 13.45 H new ATOM 0 HD11 ILE A 22 -0.762 -0.321 11.990 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -2.512 -0.011 11.886 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -1.917 -1.653 12.228 1.00 41.44 H new ATOM 325 N PRO A 23 -4.312 -3.677 7.359 1.00 3.11 N ATOM 326 CA PRO A 23 -5.536 -4.308 6.856 1.00 22.31 C ATOM 327 C PRO A 23 -6.640 -4.351 7.908 1.00 64.35 C ATOM 328 O PRO A 23 -7.783 -3.982 7.639 1.00 64.41 O ATOM 329 CB PRO A 23 -5.083 -5.726 6.498 1.00 71.00 C ATOM 330 CG PRO A 23 -3.899 -5.976 7.367 1.00 71.35 C ATOM 331 CD PRO A 23 -3.217 -4.646 7.530 1.00 74.24 C ATOM 0 HA PRO A 23 -5.963 -3.758 6.018 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -5.873 -6.453 6.686 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -4.823 -5.804 5.442 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -4.202 -6.380 8.333 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -3.228 -6.705 6.913 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -2.747 -4.553 8.509 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -2.434 -4.502 6.786 1.00 74.24 H new ATOM 339 N THR A 24 -6.290 -4.804 9.108 1.00 35.23 N ATOM 340 CA THR A 24 -7.251 -4.896 10.200 1.00 52.02 C ATOM 341 C THR A 24 -7.623 -3.513 10.723 1.00 41.21 C ATOM 342 O THR A 24 -8.629 -3.350 11.415 1.00 51.11 O ATOM 343 CB THR A 24 -6.699 -5.741 11.364 1.00 24.44 C ATOM 344 OG1 THR A 24 -7.737 -6.000 12.316 1.00 60.50 O ATOM 345 CG2 THR A 24 -5.542 -5.030 12.048 1.00 2.22 C ATOM 0 H THR A 24 -5.348 -5.113 9.348 1.00 35.23 H new ATOM 0 HA THR A 24 -8.141 -5.381 9.798 1.00 52.02 H new ATOM 0 HB THR A 24 -6.335 -6.685 10.958 1.00 24.44 H new ATOM 0 HG1 THR A 24 -8.431 -5.313 12.238 1.00 60.50 H new ATOM 0 HG21 THR A 24 -5.169 -5.646 12.866 1.00 2.22 H new ATOM 0 HG22 THR A 24 -4.742 -4.861 11.327 1.00 2.22 H new ATOM 0 HG23 THR A 24 -5.885 -4.073 12.441 1.00 2.22 H new ATOM 353 N LEU A 25 -6.807 -2.520 10.387 1.00 73.44 N ATOM 354 CA LEU A 25 -7.052 -1.149 10.823 1.00 11.53 C ATOM 355 C LEU A 25 -7.005 -1.045 12.344 1.00 74.14 C ATOM 356 O LEU A 25 -7.137 -2.035 13.063 1.00 21.24 O ATOM 357 CB LEU A 25 -8.408 -0.664 10.308 1.00 35.20 C ATOM 358 CG LEU A 25 -8.376 0.214 9.057 1.00 34.14 C ATOM 359 CD1 LEU A 25 -9.004 -0.512 7.878 1.00 23.31 C ATOM 360 CD2 LEU A 25 -9.088 1.534 9.314 1.00 13.33 C ATOM 0 H LEU A 25 -5.971 -2.638 9.815 1.00 73.44 H new ATOM 0 HA LEU A 25 -6.266 -0.516 10.410 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -9.028 -1.536 10.100 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -8.899 -0.107 11.106 1.00 35.20 H new ATOM 0 HG LEU A 25 -7.335 0.427 8.813 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -8.972 0.129 6.997 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -8.451 -1.430 7.679 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -10.040 -0.756 8.111 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -9.055 2.146 8.413 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -10.126 1.341 9.584 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -8.593 2.062 10.129 1.00 13.33 H new ATOM 372 N PRO A 26 -6.814 0.184 12.847 1.00 73.52 N ATOM 373 CA PRO A 26 -6.749 0.448 14.287 1.00 3.22 C ATOM 374 C PRO A 26 -8.100 0.271 14.971 1.00 5.35 C ATOM 375 O PRO A 26 -9.141 0.163 14.323 1.00 41.33 O ATOM 376 CB PRO A 26 -6.300 1.910 14.360 1.00 25.40 C ATOM 377 CG PRO A 26 -6.748 2.508 13.071 1.00 11.45 C ATOM 378 CD PRO A 26 -6.649 1.410 12.048 1.00 24.41 C ATOM 0 HA PRO A 26 -6.079 -0.244 14.798 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -6.751 2.421 15.211 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -5.219 1.987 14.478 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -7.770 2.879 13.147 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.121 3.356 12.795 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -7.423 1.500 11.286 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.689 1.427 11.532 1.00 24.41 H new ATOM 386 N PRO A 27 -8.086 0.241 16.312 1.00 30.52 N ATOM 387 CA PRO A 27 -9.303 0.079 17.113 1.00 3.15 C ATOM 388 C PRO A 27 -10.206 1.306 17.052 1.00 53.11 C ATOM 389 O PRO A 27 -9.897 2.283 16.368 1.00 12.54 O ATOM 390 CB PRO A 27 -8.769 -0.122 18.533 1.00 62.32 C ATOM 391 CG PRO A 27 -7.438 0.546 18.535 1.00 12.35 C ATOM 392 CD PRO A 27 -6.882 0.365 17.150 1.00 13.31 C ATOM 0 HA PRO A 27 -9.920 -0.745 16.754 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.435 0.321 19.273 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.681 -1.181 18.777 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -7.532 1.603 18.783 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -6.779 0.101 19.281 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -6.269 1.214 16.849 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -6.252 -0.522 17.083 1.00 13.31 H new ATOM 400 N LEU A 28 -11.321 1.251 17.771 1.00 52.22 N ATOM 401 CA LEU A 28 -12.269 2.360 17.799 1.00 63.02 C ATOM 402 C LEU A 28 -12.420 2.911 19.213 1.00 11.23 C ATOM 403 O LEU A 28 -13.530 3.011 19.738 1.00 22.14 O ATOM 404 CB LEU A 28 -13.630 1.906 17.268 1.00 52.01 C ATOM 405 CG LEU A 28 -14.471 2.978 16.574 1.00 52.11 C ATOM 406 CD1 LEU A 28 -15.317 2.362 15.470 1.00 54.41 C ATOM 407 CD2 LEU A 28 -15.352 3.701 17.582 1.00 1.33 C ATOM 0 H LEU A 28 -11.591 0.451 18.343 1.00 52.22 H new ATOM 0 HA LEU A 28 -11.882 3.153 17.159 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -13.469 1.088 16.566 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -14.206 1.503 18.101 1.00 52.01 H new ATOM 0 HG LEU A 28 -13.796 3.706 16.123 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -15.909 3.140 14.988 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -14.667 1.891 14.733 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -15.983 1.612 15.897 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -15.943 4.460 17.070 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -16.019 2.985 18.062 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -14.726 4.177 18.337 1.00 1.33 H new ATOM 419 N THR A 29 -11.297 3.271 19.826 1.00 54.15 N ATOM 420 CA THR A 29 -11.303 3.814 21.178 1.00 42.35 C ATOM 421 C THR A 29 -11.343 5.338 21.159 1.00 42.22 C ATOM 422 O THR A 29 -11.929 5.964 22.041 1.00 4.55 O ATOM 423 CB THR A 29 -10.068 3.354 21.974 1.00 35.23 C ATOM 424 OG1 THR A 29 -9.722 2.013 21.611 1.00 34.35 O ATOM 425 CG2 THR A 29 -10.330 3.428 23.471 1.00 54.42 C ATOM 0 H THR A 29 -10.370 3.196 19.406 1.00 54.15 H new ATOM 0 HA THR A 29 -12.202 3.436 21.666 1.00 42.35 H new ATOM 0 HB THR A 29 -9.240 4.020 21.733 1.00 35.23 H new ATOM 0 HG1 THR A 29 -8.935 1.729 22.121 1.00 34.35 H new ATOM 0 HG21 THR A 29 -9.443 3.098 24.012 1.00 54.42 H new ATOM 0 HG22 THR A 29 -10.564 4.456 23.749 1.00 54.42 H new ATOM 0 HG23 THR A 29 -11.171 2.783 23.725 1.00 54.42 H new ATOM 433 N GLY A 30 -10.716 5.929 20.147 1.00 5.11 N ATOM 434 CA GLY A 30 -10.692 7.376 20.032 1.00 14.12 C ATOM 435 C GLY A 30 -12.083 7.976 19.981 1.00 72.32 C ATOM 436 O GLY A 30 -12.273 9.149 20.298 1.00 71.11 O ATOM 0 H GLY A 30 -10.224 5.432 19.404 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -10.149 7.796 20.879 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -10.145 7.657 19.132 1.00 14.12 H new ATOM 440 N GLY A 31 -13.061 7.168 19.579 1.00 25.30 N ATOM 441 CA GLY A 31 -14.429 7.645 19.493 1.00 65.12 C ATOM 442 C GLY A 31 -15.147 7.587 20.827 1.00 75.03 C ATOM 443 O GLY A 31 -15.551 8.617 21.368 1.00 24.12 O ATOM 0 H GLY A 31 -12.930 6.192 19.312 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -14.430 8.672 19.127 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -14.974 7.046 18.764 1.00 65.12 H new ATOM 447 N HIS A 32 -15.309 6.380 21.359 1.00 15.21 N ATOM 448 CA HIS A 32 -15.986 6.192 22.637 1.00 61.41 C ATOM 449 C HIS A 32 -14.976 6.107 23.778 1.00 51.14 C ATOM 450 O HIS A 32 -13.952 5.434 23.665 1.00 20.32 O ATOM 451 CB HIS A 32 -16.842 4.926 22.604 1.00 71.20 C ATOM 452 CG HIS A 32 -17.442 4.574 23.930 1.00 34.13 C ATOM 453 ND1 HIS A 32 -18.678 5.026 24.341 1.00 74.11 N ATOM 454 CD2 HIS A 32 -16.969 3.806 24.940 1.00 35.11 C ATOM 455 CE1 HIS A 32 -18.939 4.553 25.547 1.00 12.22 C ATOM 456 NE2 HIS A 32 -17.917 3.809 25.933 1.00 11.43 N ATOM 0 H HIS A 32 -14.981 5.517 20.925 1.00 15.21 H new ATOM 0 HA HIS A 32 -16.632 7.053 22.808 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -17.642 5.057 21.876 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -16.230 4.093 22.259 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -16.022 3.287 24.961 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -19.835 4.742 26.120 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -17.844 3.317 26.824 1.00 11.43 H new ATOM 464 N ALA A 33 -15.273 6.795 24.876 1.00 32.43 N ATOM 465 CA ALA A 33 -14.392 6.797 26.038 1.00 33.44 C ATOM 466 C ALA A 33 -14.726 5.645 26.981 1.00 13.02 C ATOM 467 O ALA A 33 -13.833 4.949 27.465 1.00 74.44 O ATOM 468 CB ALA A 33 -14.488 8.126 26.771 1.00 33.01 C ATOM 0 H ALA A 33 -16.117 7.358 24.985 1.00 32.43 H new ATOM 0 HA ALA A 33 -13.369 6.661 25.688 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -13.825 8.113 27.636 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -14.194 8.933 26.100 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -15.514 8.285 27.103 1.00 33.01 H new TER 474 ALA A 33