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+ 156:sc= -0.0438 (180deg=-0.0525) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.19) 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= 0.0114 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0848 USER MOD Single : A 32 HIS : no HD1:sc= -0.153 K(o=-0.15,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.280 0.524 2.568 1.00 62.34 N ATOM 2 CA GLY A 1 0.050 0.724 1.169 1.00 74.25 C ATOM 3 C GLY A 1 -0.014 2.182 0.760 1.00 11.45 C ATOM 4 O GLY A 1 -0.973 2.613 0.120 1.00 74.31 O ATOM 0 H2 GLY A 1 -0.618 -0.449 2.709 1.00 62.34 H new ATOM 0 HA2 GLY A 1 1.052 0.340 0.977 1.00 74.25 H new ATOM 0 HA3 GLY A 1 -0.637 0.146 0.551 1.00 74.25 H new ATOM 8 N VAL A 2 1.009 2.945 1.132 1.00 3.20 N ATOM 9 CA VAL A 2 1.065 4.364 0.801 1.00 22.34 C ATOM 10 C VAL A 2 2.506 4.855 0.729 1.00 42.34 C ATOM 11 O VAL A 2 2.891 5.548 -0.214 1.00 30.45 O ATOM 12 CB VAL A 2 0.296 5.211 1.832 1.00 63.42 C ATOM 13 CG1 VAL A 2 -1.204 5.083 1.617 1.00 34.40 C ATOM 14 CG2 VAL A 2 0.677 4.803 3.247 1.00 0.11 C ATOM 0 H VAL A 2 1.810 2.604 1.663 1.00 3.20 H new ATOM 0 HA VAL A 2 0.596 4.480 -0.176 1.00 22.34 H new ATOM 0 HB VAL A 2 0.570 6.257 1.694 1.00 63.42 H new ATOM 0 HG11 VAL A 2 -1.730 5.688 2.355 1.00 34.40 H new ATOM 0 HG12 VAL A 2 -1.459 5.429 0.615 1.00 34.40 H new ATOM 0 HG13 VAL A 2 -1.500 4.040 1.726 1.00 34.40 H new ATOM 0 HG21 VAL A 2 0.124 5.412 3.963 1.00 0.11 H new ATOM 0 HG22 VAL A 2 0.434 3.752 3.401 1.00 0.11 H new ATOM 0 HG23 VAL A 2 1.747 4.953 3.393 1.00 0.11 H new ATOM 24 N LEU A 3 3.300 4.492 1.731 1.00 3.24 N ATOM 25 CA LEU A 3 4.701 4.895 1.781 1.00 4.33 C ATOM 26 C LEU A 3 5.376 4.361 3.041 1.00 31.14 C ATOM 27 O LEU A 3 4.794 4.381 4.125 1.00 61.12 O ATOM 28 CB LEU A 3 4.815 6.420 1.735 1.00 32.30 C ATOM 29 CG LEU A 3 6.155 7.006 2.180 1.00 12.33 C ATOM 30 CD1 LEU A 3 7.292 6.432 1.348 1.00 51.20 C ATOM 31 CD2 LEU A 3 6.133 8.524 2.080 1.00 22.20 C ATOM 0 H LEU A 3 2.997 3.920 2.519 1.00 3.24 H new ATOM 0 HA LEU A 3 5.207 4.472 0.913 1.00 4.33 H new ATOM 0 HB2 LEU A 3 4.618 6.748 0.714 1.00 32.30 H new ATOM 0 HB3 LEU A 3 4.030 6.842 2.363 1.00 32.30 H new ATOM 0 HG LEU A 3 6.321 6.733 3.222 1.00 12.33 H new ATOM 0 HD11 LEU A 3 8.238 6.861 1.679 1.00 51.20 H new ATOM 0 HD12 LEU A 3 7.322 5.349 1.470 1.00 51.20 H new ATOM 0 HD13 LEU A 3 7.132 6.674 0.297 1.00 51.20 H new ATOM 0 HD21 LEU A 3 7.095 8.924 2.401 1.00 22.20 H new ATOM 0 HD22 LEU A 3 5.944 8.818 1.048 1.00 22.20 H new ATOM 0 HD23 LEU A 3 5.344 8.919 2.720 1.00 22.20 H new ATOM 43 N GLY A 4 6.608 3.886 2.890 1.00 61.02 N ATOM 44 CA GLY A 4 7.343 3.355 4.023 1.00 4.32 C ATOM 45 C GLY A 4 8.235 2.191 3.642 1.00 61.44 C ATOM 46 O GLY A 4 8.872 2.207 2.590 1.00 63.24 O ATOM 0 H GLY A 4 7.111 3.859 2.003 1.00 61.02 H new ATOM 0 HA2 GLY A 4 7.951 4.147 4.461 1.00 4.32 H new ATOM 0 HA3 GLY A 4 6.639 3.033 4.790 1.00 4.32 H new ATOM 50 N ASN A 5 8.283 1.178 4.501 1.00 14.04 N ATOM 51 CA ASN A 5 9.106 0.000 4.250 1.00 32.54 C ATOM 52 C ASN A 5 8.288 -1.278 4.408 1.00 3.12 C ATOM 53 O ASN A 5 8.154 -2.061 3.467 1.00 64.31 O ATOM 54 CB ASN A 5 10.301 -0.025 5.204 1.00 63.13 C ATOM 55 CG ASN A 5 11.128 -1.288 5.062 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.336 -1.787 3.956 1.00 21.44 O ATOM 57 ND2 ASN A 5 11.604 -1.813 6.186 1.00 5.14 N ATOM 0 H ASN A 5 7.762 1.149 5.377 1.00 14.04 H new ATOM 0 HA ASN A 5 9.470 0.053 3.224 1.00 32.54 H new ATOM 0 HB2 ASN A 5 10.933 0.843 5.014 1.00 63.13 H new ATOM 0 HB3 ASN A 5 9.945 0.059 6.231 1.00 63.13 H new ATOM 0 HD21 ASN A 5 12.167 -2.663 6.154 1.00 5.14 H new ATOM 0 HD22 ASN A 5 11.407 -1.366 7.081 1.00 5.14 H new ATOM 64 N ASP A 6 7.744 -1.482 5.602 1.00 35.02 N ATOM 65 CA ASP A 6 6.938 -2.665 5.883 1.00 35.45 C ATOM 66 C ASP A 6 5.810 -2.808 4.866 1.00 42.10 C ATOM 67 O ASP A 6 5.616 -1.941 4.014 1.00 34.45 O ATOM 68 CB ASP A 6 6.360 -2.590 7.297 1.00 42.25 C ATOM 69 CG ASP A 6 6.109 -3.962 7.893 1.00 51.25 C ATOM 70 OD1 ASP A 6 4.939 -4.398 7.907 1.00 73.53 O ATOM 71 OD2 ASP A 6 7.083 -4.599 8.345 1.00 43.20 O1- ATOM 0 H ASP A 6 7.846 -0.844 6.391 1.00 35.02 H new ATOM 0 HA ASP A 6 7.583 -3.540 5.808 1.00 35.45 H new ATOM 0 HB2 ASP A 6 7.047 -2.038 7.939 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.425 -2.030 7.275 1.00 42.25 H new ATOM 76 N ALA A 7 5.070 -3.908 4.961 1.00 75.22 N ATOM 77 CA ALA A 7 3.961 -4.163 4.050 1.00 14.22 C ATOM 78 C ALA A 7 2.625 -4.123 4.786 1.00 42.45 C ATOM 79 O ALA A 7 2.372 -4.935 5.674 1.00 44.53 O ATOM 80 CB ALA A 7 4.144 -5.507 3.360 1.00 62.52 C ATOM 0 H ALA A 7 5.218 -4.636 5.659 1.00 75.22 H new ATOM 0 HA ALA A 7 3.955 -3.376 3.296 1.00 14.22 H new ATOM 0 HB1 ALA A 7 3.309 -5.685 2.683 1.00 62.52 H new ATOM 0 HB2 ALA A 7 5.076 -5.502 2.794 1.00 62.52 H new ATOM 0 HB3 ALA A 7 4.179 -6.299 4.109 1.00 62.52 H new ATOM 86 N GLU A 8 1.777 -3.171 4.410 1.00 11.14 N ATOM 87 CA GLU A 8 0.468 -3.025 5.037 1.00 75.51 C ATOM 88 C GLU A 8 -0.469 -4.152 4.610 1.00 42.04 C ATOM 89 O GLU A 8 -1.495 -4.394 5.243 1.00 2.14 O ATOM 90 CB GLU A 8 -0.147 -1.671 4.675 1.00 13.23 C ATOM 91 CG GLU A 8 -0.863 -1.666 3.335 1.00 32.11 C ATOM 92 CD GLU A 8 -1.525 -0.336 3.032 1.00 1.44 C ATOM 93 OE1 GLU A 8 -1.210 0.655 3.723 1.00 41.33 O ATOM 0 H GLU A 8 1.972 -2.490 3.676 1.00 11.14 H new ATOM 0 HA GLU A 8 0.603 -3.078 6.117 1.00 75.51 H new ATOM 0 HB2 GLU A 8 -0.851 -1.381 5.455 1.00 13.23 H new ATOM 0 HB3 GLU A 8 0.640 -0.917 4.660 1.00 13.23 H new ATOM 0 HG2 GLU A 8 -0.149 -1.901 2.545 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -1.617 -2.453 3.327 1.00 32.11 H new ATOM 100 N GLY A 9 -0.107 -4.837 3.529 1.00 41.22 N ATOM 101 CA GLY A 9 -0.925 -5.928 3.034 1.00 65.24 C ATOM 102 C GLY A 9 -0.769 -6.139 1.541 1.00 63.20 C ATOM 103 O GLY A 9 -1.113 -7.200 1.019 1.00 4.01 O ATOM 0 H GLY A 9 0.738 -4.655 2.988 1.00 41.22 H new ATOM 0 HA2 GLY A 9 -0.657 -6.846 3.557 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -1.972 -5.726 3.262 1.00 65.24 H new ATOM 107 N ILE A 10 -0.252 -5.128 0.853 1.00 24.13 N ATOM 108 CA ILE A 10 -0.053 -5.207 -0.588 1.00 13.42 C ATOM 109 C ILE A 10 1.320 -5.782 -0.923 1.00 15.31 C ATOM 110 O ILE A 10 2.207 -5.838 -0.070 1.00 52.41 O ATOM 111 CB ILE A 10 -0.194 -3.826 -1.254 1.00 34.13 C ATOM 112 CG1 ILE A 10 -1.230 -2.980 -0.510 1.00 0.23 C ATOM 113 CG2 ILE A 10 -0.580 -3.979 -2.717 1.00 73.34 C ATOM 114 CD1 ILE A 10 -2.588 -3.638 -0.412 1.00 3.24 C ATOM 0 H ILE A 10 0.037 -4.243 1.271 1.00 24.13 H new ATOM 0 HA ILE A 10 -0.827 -5.869 -0.976 1.00 13.42 H new ATOM 0 HB ILE A 10 0.768 -3.316 -1.204 1.00 34.13 H new ATOM 0 HG12 ILE A 10 -0.863 -2.771 0.495 1.00 0.23 H new ATOM 0 HG13 ILE A 10 -1.336 -2.021 -1.017 1.00 0.23 H new ATOM 0 HG21 ILE A 10 -0.676 -2.994 -3.173 1.00 73.34 H new ATOM 0 HG22 ILE A 10 0.190 -4.547 -3.239 1.00 73.34 H new ATOM 0 HG23 ILE A 10 -1.531 -4.506 -2.789 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -3.272 -2.983 0.127 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -2.976 -3.822 -1.414 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -2.496 -4.584 0.121 1.00 3.24 H new ATOM 126 N THR A 11 1.489 -6.209 -2.171 1.00 22.22 N ATOM 127 CA THR A 11 2.753 -6.779 -2.619 1.00 42.12 C ATOM 128 C THR A 11 3.625 -5.723 -3.289 1.00 5.54 C ATOM 129 O THR A 11 4.831 -5.915 -3.456 1.00 30.15 O ATOM 130 CB THR A 11 2.527 -7.942 -3.603 1.00 52.23 C ATOM 131 OG1 THR A 11 1.661 -8.920 -3.016 1.00 51.32 O ATOM 132 CG2 THR A 11 3.848 -8.591 -3.987 1.00 24.35 C ATOM 0 H THR A 11 0.766 -6.171 -2.889 1.00 22.22 H new ATOM 0 HA THR A 11 3.262 -7.157 -1.732 1.00 42.12 H new ATOM 0 HB THR A 11 2.063 -7.541 -4.504 1.00 52.23 H new ATOM 0 HG1 THR A 11 1.521 -9.655 -3.649 1.00 51.32 H new ATOM 0 HG21 THR A 11 3.663 -9.410 -4.683 1.00 24.35 H new ATOM 0 HG22 THR A 11 4.493 -7.851 -4.461 1.00 24.35 H new ATOM 0 HG23 THR A 11 4.337 -8.978 -3.093 1.00 24.35 H new ATOM 140 N LEU A 12 3.011 -4.609 -3.669 1.00 42.33 N ATOM 141 CA LEU A 12 3.732 -3.521 -4.321 1.00 52.12 C ATOM 142 C LEU A 12 4.968 -3.130 -3.517 1.00 23.43 C ATOM 143 O LEU A 12 5.139 -3.555 -2.373 1.00 15.54 O ATOM 144 CB LEU A 12 2.817 -2.308 -4.494 1.00 32.55 C ATOM 145 CG LEU A 12 1.527 -2.547 -5.279 1.00 74.22 C ATOM 146 CD1 LEU A 12 0.433 -1.602 -4.808 1.00 72.55 C ATOM 147 CD2 LEU A 12 1.772 -2.380 -6.771 1.00 74.22 C ATOM 0 H LEU A 12 2.015 -4.435 -3.537 1.00 42.33 H new ATOM 0 HA LEU A 12 4.054 -3.868 -5.303 1.00 52.12 H new ATOM 0 HB2 LEU A 12 2.553 -1.933 -3.505 1.00 32.55 H new ATOM 0 HB3 LEU A 12 3.382 -1.520 -4.993 1.00 32.55 H new ATOM 0 HG LEU A 12 1.198 -3.570 -5.097 1.00 74.22 H new ATOM 0 HD11 LEU A 12 -0.478 -1.787 -5.378 1.00 72.55 H new ATOM 0 HD12 LEU A 12 0.238 -1.770 -3.749 1.00 72.55 H new ATOM 0 HD13 LEU A 12 0.753 -0.571 -4.959 1.00 72.55 H new ATOM 0 HD21 LEU A 12 0.843 -2.554 -7.314 1.00 74.22 H new ATOM 0 HD22 LEU A 12 2.125 -1.368 -6.971 1.00 74.22 H new ATOM 0 HD23 LEU A 12 2.524 -3.098 -7.099 1.00 74.22 H new ATOM 159 N LEU A 13 5.827 -2.316 -4.121 1.00 42.53 N ATOM 160 CA LEU A 13 7.047 -1.864 -3.461 1.00 43.11 C ATOM 161 C LEU A 13 6.732 -0.837 -2.379 1.00 14.51 C ATOM 162 O LEU A 13 7.036 -1.026 -1.201 1.00 22.33 O ATOM 163 CB LEU A 13 8.012 -1.264 -4.485 1.00 5.32 C ATOM 164 CG LEU A 13 8.914 -0.138 -3.978 1.00 14.01 C ATOM 165 CD1 LEU A 13 9.758 -0.617 -2.807 1.00 73.32 C ATOM 166 CD2 LEU A 13 9.801 0.380 -5.100 1.00 3.10 C ATOM 0 H LEU A 13 5.701 -1.955 -5.067 1.00 42.53 H new ATOM 0 HA LEU A 13 7.517 -2.727 -2.990 1.00 43.11 H new ATOM 0 HB2 LEU A 13 8.645 -2.064 -4.870 1.00 5.32 H new ATOM 0 HB3 LEU A 13 7.430 -0.886 -5.325 1.00 5.32 H new ATOM 0 HG LEU A 13 8.282 0.681 -3.633 1.00 14.01 H new ATOM 0 HD11 LEU A 13 10.394 0.197 -2.459 1.00 73.32 H new ATOM 0 HD12 LEU A 13 9.105 -0.939 -1.996 1.00 73.32 H new ATOM 0 HD13 LEU A 13 10.381 -1.453 -3.125 1.00 73.32 H new ATOM 0 HD21 LEU A 13 10.436 1.181 -4.721 1.00 3.10 H new ATOM 0 HD22 LEU A 13 10.425 -0.431 -5.475 1.00 3.10 H new ATOM 0 HD23 LEU A 13 9.178 0.762 -5.909 1.00 3.10 H new ATOM 178 N PRO A 14 6.107 0.278 -2.785 1.00 44.14 N ATOM 179 CA PRO A 14 5.735 1.357 -1.865 1.00 1.44 C ATOM 180 C PRO A 14 4.607 0.951 -0.922 1.00 24.23 C ATOM 181 O PRO A 14 3.430 1.024 -1.277 1.00 42.45 O ATOM 182 CB PRO A 14 5.272 2.477 -2.801 1.00 53.41 C ATOM 183 CG PRO A 14 4.827 1.777 -4.038 1.00 61.43 C ATOM 184 CD PRO A 14 5.715 0.571 -4.174 1.00 25.12 C ATOM 0 HA PRO A 14 6.562 1.641 -1.214 1.00 1.44 H new ATOM 0 HB2 PRO A 14 4.459 3.053 -2.358 1.00 53.41 H new ATOM 0 HB3 PRO A 14 6.081 3.177 -3.011 1.00 53.41 H new ATOM 0 HG2 PRO A 14 3.780 1.484 -3.965 1.00 61.43 H new ATOM 0 HG3 PRO A 14 4.916 2.427 -4.908 1.00 61.43 H new ATOM 0 HD2 PRO A 14 5.187 -0.268 -4.628 1.00 25.12 H new ATOM 0 HD3 PRO A 14 6.582 0.779 -4.801 1.00 25.12 H new ATOM 192 N LEU A 15 4.974 0.525 0.282 1.00 25.00 N ATOM 193 CA LEU A 15 3.993 0.108 1.277 1.00 63.21 C ATOM 194 C LEU A 15 4.133 0.928 2.556 1.00 33.43 C ATOM 195 O LEU A 15 5.148 1.589 2.775 1.00 14.01 O ATOM 196 CB LEU A 15 4.157 -1.380 1.591 1.00 13.14 C ATOM 197 CG LEU A 15 3.371 -2.344 0.702 1.00 53.31 C ATOM 198 CD1 LEU A 15 1.923 -2.433 1.160 1.00 63.42 C ATOM 199 CD2 LEU A 15 3.446 -1.908 -0.754 1.00 12.54 C ATOM 0 H LEU A 15 5.943 0.459 0.592 1.00 25.00 H new ATOM 0 HA LEU A 15 2.998 0.278 0.865 1.00 63.21 H new ATOM 0 HB2 LEU A 15 5.215 -1.632 1.519 1.00 13.14 H new ATOM 0 HB3 LEU A 15 3.859 -1.547 2.626 1.00 13.14 H new ATOM 0 HG LEU A 15 3.819 -3.334 0.788 1.00 53.31 H new ATOM 0 HD11 LEU A 15 1.379 -3.124 0.515 1.00 63.42 H new ATOM 0 HD12 LEU A 15 1.888 -2.793 2.188 1.00 63.42 H new ATOM 0 HD13 LEU A 15 1.463 -1.447 1.105 1.00 63.42 H new ATOM 0 HD21 LEU A 15 2.881 -2.606 -1.372 1.00 12.54 H new ATOM 0 HD22 LEU A 15 3.024 -0.908 -0.857 1.00 12.54 H new ATOM 0 HD23 LEU A 15 4.487 -1.897 -1.077 1.00 12.54 H new ATOM 211 N CYS A 16 3.107 0.878 3.400 1.00 61.13 N ATOM 212 CA CYS A 16 3.115 1.614 4.658 1.00 24.35 C ATOM 213 C CYS A 16 4.190 1.074 5.597 1.00 71.34 C ATOM 214 O CYS A 16 4.580 -0.091 5.508 1.00 1.25 O ATOM 215 CB CYS A 16 1.744 1.528 5.332 1.00 2.42 C ATOM 216 SG CYS A 16 1.521 2.695 6.713 1.00 15.21 S ATOM 0 H CYS A 16 2.259 0.335 3.235 1.00 61.13 H new ATOM 0 HA CYS A 16 3.340 2.658 4.438 1.00 24.35 H new ATOM 0 HB2 CYS A 16 0.972 1.713 4.585 1.00 2.42 H new ATOM 0 HB3 CYS A 16 1.595 0.513 5.700 1.00 2.42 H new ATOM 221 N PHE A 17 4.665 1.928 6.497 1.00 24.31 N ATOM 222 CA PHE A 17 5.695 1.538 7.453 1.00 63.23 C ATOM 223 C PHE A 17 5.161 0.499 8.434 1.00 60.43 C ATOM 224 O PHE A 17 3.951 0.306 8.556 1.00 41.01 O ATOM 225 CB PHE A 17 6.203 2.763 8.216 1.00 2.55 C ATOM 226 CG PHE A 17 7.397 3.414 7.579 1.00 51.31 C ATOM 227 CD1 PHE A 17 7.381 4.762 7.260 1.00 45.30 C ATOM 228 CD2 PHE A 17 8.537 2.677 7.297 1.00 20.24 C ATOM 229 CE1 PHE A 17 8.478 5.364 6.674 1.00 71.32 C ATOM 230 CE2 PHE A 17 9.637 3.273 6.711 1.00 71.33 C ATOM 231 CZ PHE A 17 9.607 4.618 6.398 1.00 34.13 C ATOM 0 H PHE A 17 4.353 2.895 6.585 1.00 24.31 H new ATOM 0 HA PHE A 17 6.522 1.096 6.898 1.00 63.23 H new ATOM 0 HB2 PHE A 17 5.398 3.494 8.291 1.00 2.55 H new ATOM 0 HB3 PHE A 17 6.460 2.467 9.233 1.00 2.55 H new ATOM 0 HD1 PHE A 17 6.500 5.350 7.472 1.00 45.30 H new ATOM 0 HD2 PHE A 17 8.565 1.625 7.538 1.00 20.24 H new ATOM 0 HE1 PHE A 17 8.453 6.416 6.432 1.00 71.32 H new ATOM 0 HE2 PHE A 17 10.519 2.688 6.498 1.00 71.33 H new ATOM 0 HZ PHE A 17 10.465 5.086 5.938 1.00 34.13 H new ATOM 241 N LYS A 18 6.073 -0.170 9.132 1.00 1.21 N ATOM 242 CA LYS A 18 5.696 -1.190 10.104 1.00 62.13 C ATOM 243 C LYS A 18 4.994 -0.564 11.305 1.00 15.42 C ATOM 244 O LYS A 18 3.852 -0.892 11.627 1.00 3.42 O ATOM 245 CB LYS A 18 6.933 -1.963 10.568 1.00 0.31 C ATOM 246 CG LYS A 18 6.841 -2.453 12.003 1.00 31.53 C ATOM 247 CD LYS A 18 7.903 -3.497 12.305 1.00 52.31 C ATOM 248 CE LYS A 18 9.271 -2.861 12.496 1.00 61.14 C ATOM 249 NZ LYS A 18 10.313 -3.874 12.823 1.00 1.02 N1+ ATOM 0 H LYS A 18 7.079 -0.024 9.043 1.00 1.21 H new ATOM 0 HA LYS A 18 5.004 -1.880 9.620 1.00 62.13 H new ATOM 0 HB2 LYS A 18 7.085 -2.818 9.910 1.00 0.31 H new ATOM 0 HB3 LYS A 18 7.810 -1.324 10.467 1.00 0.31 H new ATOM 0 HG2 LYS A 18 6.954 -1.610 12.684 1.00 31.53 H new ATOM 0 HG3 LYS A 18 5.852 -2.876 12.181 1.00 31.53 H new ATOM 0 HD2 LYS A 18 7.628 -4.048 13.204 1.00 52.31 H new ATOM 0 HD3 LYS A 18 7.947 -4.219 11.490 1.00 52.31 H new ATOM 0 HE2 LYS A 18 9.554 -2.329 11.588 1.00 61.14 H new ATOM 0 HE3 LYS A 18 9.219 -2.122 13.295 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 11.231 -3.401 12.946 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 10.056 -4.365 13.703 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 10.380 -4.565 12.049 1.00 1.02 H new ATOM 263 N PRO A 19 5.691 0.359 11.984 1.00 32.10 N ATOM 264 CA PRO A 19 5.153 1.052 13.158 1.00 3.04 C ATOM 265 C PRO A 19 4.032 2.020 12.797 1.00 51.54 C ATOM 266 O PRO A 19 3.364 2.566 13.676 1.00 31.43 O ATOM 267 CB PRO A 19 6.362 1.813 13.706 1.00 72.15 C ATOM 268 CG PRO A 19 7.252 2.009 12.528 1.00 62.23 C ATOM 269 CD PRO A 19 7.057 0.799 11.656 1.00 70.32 C ATOM 0 HA PRO A 19 4.709 0.359 13.873 1.00 3.04 H new ATOM 0 HB2 PRO A 19 6.065 2.767 14.141 1.00 72.15 H new ATOM 0 HB3 PRO A 19 6.863 1.247 14.491 1.00 72.15 H new ATOM 0 HG2 PRO A 19 6.994 2.922 11.992 1.00 62.23 H new ATOM 0 HG3 PRO A 19 8.293 2.104 12.837 1.00 62.23 H new ATOM 0 HD2 PRO A 19 7.157 1.045 10.599 1.00 70.32 H new ATOM 0 HD3 PRO A 19 7.792 0.024 11.874 1.00 70.32 H new ATOM 277 N ILE A 20 3.831 2.229 11.501 1.00 72.31 N ATOM 278 CA ILE A 20 2.790 3.131 11.024 1.00 33.31 C ATOM 279 C ILE A 20 1.559 2.356 10.566 1.00 13.21 C ATOM 280 O ILE A 20 0.451 2.892 10.535 1.00 71.52 O ATOM 281 CB ILE A 20 3.293 4.008 9.863 1.00 73.31 C ATOM 282 CG1 ILE A 20 4.507 4.829 10.303 1.00 10.13 C ATOM 283 CG2 ILE A 20 2.181 4.921 9.369 1.00 33.12 C ATOM 284 CD1 ILE A 20 4.205 5.802 11.422 1.00 61.13 C ATOM 0 H ILE A 20 4.376 1.786 10.761 1.00 72.31 H new ATOM 0 HA ILE A 20 2.521 3.773 11.862 1.00 33.31 H new ATOM 0 HB ILE A 20 3.596 3.358 9.042 1.00 73.31 H new ATOM 0 HG12 ILE A 20 5.297 4.151 10.626 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.892 5.382 9.446 1.00 10.13 H new ATOM 0 HG21 ILE A 20 2.552 5.535 8.548 1.00 33.12 H new ATOM 0 HG22 ILE A 20 1.343 4.318 9.021 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.851 5.566 10.184 1.00 33.12 H new ATOM 0 HD11 ILE A 20 5.111 6.350 11.682 1.00 61.13 H new ATOM 0 HD12 ILE A 20 3.438 6.504 11.096 1.00 61.13 H new ATOM 0 HD13 ILE A 20 3.849 5.254 12.294 1.00 61.13 H new ATOM 296 N CYS A 21 1.761 1.092 10.211 1.00 45.53 N ATOM 297 CA CYS A 21 0.668 0.241 9.755 1.00 4.24 C ATOM 298 C CYS A 21 0.853 -1.192 10.247 1.00 2.02 C ATOM 299 O CYS A 21 1.682 -1.936 9.724 1.00 61.32 O ATOM 300 CB CYS A 21 0.583 0.260 8.228 1.00 73.55 C ATOM 301 SG CYS A 21 -0.093 1.806 7.541 1.00 24.15 S ATOM 0 H CYS A 21 2.672 0.634 10.230 1.00 45.53 H new ATOM 0 HA CYS A 21 -0.261 0.632 10.169 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.579 0.097 7.817 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.038 -0.573 7.899 1.00 73.55 H new ATOM 306 N ILE A 22 0.074 -1.570 11.255 1.00 3.24 N ATOM 307 CA ILE A 22 0.150 -2.913 11.816 1.00 15.53 C ATOM 308 C ILE A 22 -1.170 -3.657 11.642 1.00 20.44 C ATOM 309 O ILE A 22 -2.248 -3.133 11.920 1.00 73.33 O ATOM 310 CB ILE A 22 0.513 -2.878 13.312 1.00 22.41 C ATOM 311 CG1 ILE A 22 1.818 -2.107 13.525 1.00 4.40 C ATOM 312 CG2 ILE A 22 0.631 -4.292 13.862 1.00 13.45 C ATOM 313 CD1 ILE A 22 2.081 -1.752 14.971 1.00 41.44 C ATOM 0 H ILE A 22 -0.617 -0.965 11.700 1.00 3.24 H new ATOM 0 HA ILE A 22 0.935 -3.438 11.272 1.00 15.53 H new ATOM 0 HB ILE A 22 -0.283 -2.364 13.852 1.00 22.41 H new ATOM 0 HG12 ILE A 22 2.649 -2.704 13.149 1.00 4.40 H new ATOM 0 HG13 ILE A 22 1.790 -1.192 12.934 1.00 4.40 H new ATOM 0 HG21 ILE A 22 0.888 -4.250 14.920 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -0.320 -4.811 13.740 1.00 13.45 H new ATOM 0 HG23 ILE A 22 1.410 -4.829 13.320 1.00 13.45 H new ATOM 0 HD11 ILE A 22 3.022 -1.207 15.047 1.00 41.44 H new ATOM 0 HD12 ILE A 22 1.269 -1.128 15.346 1.00 41.44 H new ATOM 0 HD13 ILE A 22 2.141 -2.664 15.564 1.00 41.44 H new ATOM 325 N PRO A 23 -1.085 -4.911 11.173 1.00 3.11 N ATOM 326 CA PRO A 23 -2.262 -5.756 10.953 1.00 22.31 C ATOM 327 C PRO A 23 -2.919 -6.185 12.261 1.00 64.35 C ATOM 328 O PRO A 23 -4.145 -6.208 12.374 1.00 64.41 O ATOM 329 CB PRO A 23 -1.695 -6.971 10.215 1.00 71.00 C ATOM 330 CG PRO A 23 -0.263 -7.027 10.624 1.00 71.35 C ATOM 331 CD PRO A 23 0.168 -5.600 10.820 1.00 74.24 C ATOM 0 HA PRO A 23 -3.042 -5.232 10.401 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -2.222 -7.884 10.492 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -1.795 -6.861 9.135 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -0.142 -7.601 11.543 1.00 71.35 H new ATOM 0 HG3 PRO A 23 0.342 -7.516 9.861 1.00 71.35 H new ATOM 0 HD2 PRO A 23 0.913 -5.510 11.611 1.00 74.24 H new ATOM 0 HD3 PRO A 23 0.613 -5.187 9.915 1.00 74.24 H new ATOM 339 N THR A 24 -2.096 -6.527 13.247 1.00 35.23 N ATOM 340 CA THR A 24 -2.596 -6.956 14.547 1.00 52.02 C ATOM 341 C THR A 24 -3.563 -5.932 15.130 1.00 41.21 C ATOM 342 O THR A 24 -4.431 -6.271 15.936 1.00 51.11 O ATOM 343 CB THR A 24 -1.446 -7.186 15.544 1.00 24.44 C ATOM 344 OG1 THR A 24 -0.379 -7.897 14.907 1.00 60.50 O ATOM 345 CG2 THR A 24 -1.929 -7.966 16.758 1.00 2.22 C ATOM 0 H THR A 24 -1.079 -6.515 13.170 1.00 35.23 H new ATOM 0 HA THR A 24 -3.121 -7.898 14.388 1.00 52.02 H new ATOM 0 HB THR A 24 -1.085 -6.213 15.878 1.00 24.44 H new ATOM 0 HG1 THR A 24 0.349 -8.037 15.548 1.00 60.50 H new ATOM 0 HG21 THR A 24 -1.099 -8.116 17.448 1.00 2.22 H new ATOM 0 HG22 THR A 24 -2.720 -7.407 17.258 1.00 2.22 H new ATOM 0 HG23 THR A 24 -2.315 -8.934 16.439 1.00 2.22 H new ATOM 353 N LEU A 25 -3.409 -4.679 14.718 1.00 73.44 N ATOM 354 CA LEU A 25 -4.269 -3.604 15.199 1.00 11.53 C ATOM 355 C LEU A 25 -5.741 -3.958 15.009 1.00 74.14 C ATOM 356 O LEU A 25 -6.103 -4.786 14.173 1.00 21.24 O ATOM 357 CB LEU A 25 -3.948 -2.300 14.466 1.00 35.20 C ATOM 358 CG LEU A 25 -2.679 -1.574 14.913 1.00 34.14 C ATOM 359 CD1 LEU A 25 -2.243 -0.565 13.863 1.00 23.31 C ATOM 360 CD2 LEU A 25 -2.901 -0.888 16.254 1.00 13.33 C ATOM 0 H LEU A 25 -2.696 -4.382 14.052 1.00 73.44 H new ATOM 0 HA LEU A 25 -4.081 -3.471 16.264 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -3.863 -2.517 13.401 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -4.792 -1.621 14.587 1.00 35.20 H new ATOM 0 HG LEU A 25 -1.885 -2.311 15.031 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -1.338 -0.058 14.199 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -2.043 -1.081 12.924 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -3.035 0.169 13.712 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -1.987 -0.376 16.557 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -3.710 -0.163 16.162 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -3.165 -1.633 17.004 1.00 13.33 H new ATOM 372 N PRO A 26 -6.611 -3.315 15.802 1.00 73.52 N ATOM 373 CA PRO A 26 -8.058 -3.544 15.738 1.00 3.22 C ATOM 374 C PRO A 26 -8.675 -2.999 14.454 1.00 5.35 C ATOM 375 O PRO A 26 -8.048 -2.249 13.705 1.00 41.33 O ATOM 376 CB PRO A 26 -8.592 -2.781 16.953 1.00 25.40 C ATOM 377 CG PRO A 26 -7.576 -1.722 17.211 1.00 11.45 C ATOM 378 CD PRO A 26 -6.251 -2.315 16.821 1.00 24.41 C ATOM 0 HA PRO A 26 -8.303 -4.606 15.743 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -9.572 -2.349 16.750 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -8.706 -3.439 17.815 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -7.789 -0.826 16.628 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -7.578 -1.427 18.260 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -5.575 -1.559 16.421 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.749 -2.773 17.673 1.00 24.41 H new ATOM 386 N PRO A 27 -9.933 -3.384 14.191 1.00 30.52 N ATOM 387 CA PRO A 27 -10.662 -2.945 12.998 1.00 3.15 C ATOM 388 C PRO A 27 -11.021 -1.464 13.050 1.00 53.11 C ATOM 389 O PRO A 27 -10.679 -0.764 14.005 1.00 12.54 O ATOM 390 CB PRO A 27 -11.929 -3.803 13.020 1.00 62.32 C ATOM 391 CG PRO A 27 -12.120 -4.158 14.454 1.00 12.35 C ATOM 392 CD PRO A 27 -10.740 -4.276 15.040 1.00 13.31 C ATOM 0 HA PRO A 27 -10.068 -3.062 12.092 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -12.786 -3.254 12.630 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -11.814 -4.694 12.403 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -12.699 -3.393 14.971 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -12.668 -5.095 14.554 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -10.719 -3.965 16.084 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -10.375 -5.303 15.006 1.00 13.31 H new ATOM 400 N LEU A 28 -11.713 -0.991 12.019 1.00 52.22 N ATOM 401 CA LEU A 28 -12.120 0.408 11.948 1.00 63.02 C ATOM 402 C LEU A 28 -10.905 1.330 11.971 1.00 11.23 C ATOM 403 O LEU A 28 -10.864 2.303 12.726 1.00 22.14 O ATOM 404 CB LEU A 28 -13.054 0.748 13.111 1.00 52.01 C ATOM 405 CG LEU A 28 -14.154 1.768 12.812 1.00 52.11 C ATOM 406 CD1 LEU A 28 -15.406 1.455 13.616 1.00 54.41 C ATOM 407 CD2 LEU A 28 -13.666 3.179 13.110 1.00 1.33 C ATOM 0 H LEU A 28 -12.004 -1.556 11.221 1.00 52.22 H new ATOM 0 HA LEU A 28 -12.651 0.559 11.008 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -13.524 -0.173 13.455 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -12.451 1.125 13.937 1.00 52.01 H new ATOM 0 HG LEU A 28 -14.403 1.706 11.753 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -16.177 2.191 13.390 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -15.767 0.460 13.355 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -15.173 1.489 14.680 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -14.461 3.892 12.892 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -13.390 3.254 14.162 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -12.798 3.402 12.490 1.00 1.33 H new ATOM 419 N THR A 29 -9.917 1.020 11.137 1.00 54.15 N ATOM 420 CA THR A 29 -8.702 1.821 11.061 1.00 42.35 C ATOM 421 C THR A 29 -8.658 2.632 9.771 1.00 42.22 C ATOM 422 O THR A 29 -7.587 2.893 9.226 1.00 4.55 O ATOM 423 CB THR A 29 -7.442 0.938 11.142 1.00 35.23 C ATOM 424 OG1 THR A 29 -7.696 -0.204 11.966 1.00 34.35 O ATOM 425 CG2 THR A 29 -6.266 1.724 11.703 1.00 54.42 C ATOM 0 H THR A 29 -9.935 0.220 10.505 1.00 54.15 H new ATOM 0 HA THR A 29 -8.717 2.500 11.913 1.00 42.35 H new ATOM 0 HB THR A 29 -7.191 0.608 10.134 1.00 35.23 H new ATOM 0 HG1 THR A 29 -6.891 -0.761 12.011 1.00 34.35 H new ATOM 0 HG21 THR A 29 -5.388 1.080 11.751 1.00 54.42 H new ATOM 0 HG22 THR A 29 -6.056 2.576 11.057 1.00 54.42 H new ATOM 0 HG23 THR A 29 -6.510 2.079 12.704 1.00 54.42 H new ATOM 433 N GLY A 30 -9.831 3.030 9.288 1.00 5.11 N ATOM 434 CA GLY A 30 -9.904 3.809 8.066 1.00 14.12 C ATOM 435 C GLY A 30 -9.430 5.236 8.258 1.00 72.32 C ATOM 436 O GLY A 30 -8.875 5.842 7.342 1.00 71.11 O ATOM 0 H GLY A 30 -10.732 2.827 9.721 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -9.299 3.329 7.296 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -10.932 3.817 7.705 1.00 14.12 H new ATOM 440 N GLY A 31 -9.649 5.775 9.454 1.00 25.30 N ATOM 441 CA GLY A 31 -9.236 7.136 9.741 1.00 65.12 C ATOM 442 C GLY A 31 -10.228 7.871 10.620 1.00 75.03 C ATOM 443 O GLY A 31 -10.599 9.009 10.334 1.00 24.12 O ATOM 0 H GLY A 31 -10.105 5.293 10.229 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -8.263 7.121 10.231 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -9.113 7.680 8.804 1.00 65.12 H new ATOM 447 N HIS A 32 -10.661 7.218 11.694 1.00 15.21 N ATOM 448 CA HIS A 32 -11.618 7.816 12.618 1.00 61.41 C ATOM 449 C HIS A 32 -11.265 7.475 14.063 1.00 51.14 C ATOM 450 O HIS A 32 -11.172 6.303 14.429 1.00 20.32 O ATOM 451 CB HIS A 32 -13.035 7.335 12.300 1.00 71.20 C ATOM 452 CG HIS A 32 -14.102 8.100 13.021 1.00 34.13 C ATOM 453 ND1 HIS A 32 -14.323 7.986 14.378 1.00 74.11 N ATOM 454 CD2 HIS A 32 -15.012 8.993 12.567 1.00 35.11 C ATOM 455 CE1 HIS A 32 -15.323 8.776 14.726 1.00 12.22 C ATOM 456 NE2 HIS A 32 -15.759 9.398 13.645 1.00 11.43 N ATOM 0 H HIS A 32 -10.364 6.275 11.946 1.00 15.21 H new ATOM 0 HA HIS A 32 -11.574 8.898 12.498 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -13.205 7.415 11.226 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -13.118 6.279 12.558 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -15.129 9.325 11.546 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -15.717 8.893 15.725 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -16.526 10.070 13.616 1.00 11.43 H new ATOM 464 N ALA A 33 -11.068 8.506 14.878 1.00 32.43 N ATOM 465 CA ALA A 33 -10.726 8.315 16.282 1.00 33.44 C ATOM 466 C ALA A 33 -11.974 8.060 17.121 1.00 13.02 C ATOM 467 O ALA A 33 -12.036 7.093 17.881 1.00 74.44 O ATOM 468 CB ALA A 33 -9.970 9.525 16.810 1.00 33.01 C ATOM 0 H ALA A 33 -11.139 9.482 14.590 1.00 32.43 H new ATOM 0 HA ALA A 33 -10.084 7.438 16.358 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -9.721 9.369 17.860 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -9.053 9.660 16.236 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -10.593 10.414 16.713 1.00 33.01 H new TER 474 ALA A 33