USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 ASN : amide:sc= -0.498 X(o=-0.5,f=-0.81) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0338 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -0.379 X(o=-0.38,f=-0.28) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N GLU A 2 6.664 -2.846 -4.109 1.00 0.00 N ATOM 14 CA GLU A 2 6.496 -2.992 -5.532 1.00 0.00 C ATOM 15 C GLU A 2 7.327 -4.155 -5.957 1.00 0.00 C ATOM 16 O GLU A 2 8.140 -4.672 -5.191 1.00 0.00 O ATOM 17 CB GLU A 2 6.956 -1.763 -6.333 1.00 0.00 C ATOM 18 CG GLU A 2 5.972 -0.600 -6.226 1.00 0.00 C ATOM 19 CD GLU A 2 6.614 0.636 -6.847 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.861 0.628 -7.027 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.865 1.602 -7.147 1.00 0.00 O ATOM 0 HA GLU A 2 5.432 -3.124 -5.731 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.934 -1.443 -5.973 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.076 -2.039 -7.381 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.042 -0.842 -6.740 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.720 -0.412 -5.182 1.00 0.00 H new ATOM 28 N ASN A 3 7.132 -4.598 -7.211 1.00 0.00 N ATOM 29 CA ASN A 3 7.892 -5.715 -7.712 1.00 0.00 C ATOM 30 C ASN A 3 9.251 -5.179 -8.100 1.00 0.00 C ATOM 31 O ASN A 3 9.420 -3.978 -8.310 1.00 0.00 O ATOM 32 CB ASN A 3 7.256 -6.390 -8.955 1.00 0.00 C ATOM 33 CG ASN A 3 6.438 -5.408 -9.794 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.893 -4.316 -10.114 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.188 -5.815 -10.159 1.00 0.00 N ATOM 0 H ASN A 3 6.465 -4.198 -7.871 1.00 0.00 H new ATOM 0 HA ASN A 3 7.934 -6.476 -6.933 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.043 -6.824 -9.572 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.615 -7.210 -8.632 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.595 -5.202 -10.719 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.846 -6.732 -9.872 1.00 0.00 H new ATOM 42 N THR A 4 10.255 -6.081 -8.199 1.00 0.00 N ATOM 43 CA THR A 4 11.592 -5.640 -8.555 1.00 0.00 C ATOM 44 C THR A 4 11.810 -5.948 -10.015 1.00 0.00 C ATOM 45 O THR A 4 12.838 -5.587 -10.587 1.00 0.00 O ATOM 46 CB THR A 4 12.681 -6.335 -7.765 1.00 0.00 C ATOM 47 OG1 THR A 4 12.592 -7.749 -7.945 1.00 0.00 O ATOM 48 CG2 THR A 4 12.515 -5.979 -6.281 1.00 0.00 C ATOM 0 H THR A 4 10.156 -7.084 -8.040 1.00 0.00 H new ATOM 0 HA THR A 4 11.655 -4.575 -8.333 1.00 0.00 H new ATOM 0 HB THR A 4 13.659 -6.006 -8.116 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.301 -8.189 -7.432 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.293 -6.473 -5.699 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.597 -4.900 -6.154 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.537 -6.311 -5.934 1.00 0.00 H new ATOM 56 N ILE A 5 10.833 -6.629 -10.651 1.00 0.00 N ATOM 57 CA ILE A 5 10.979 -6.959 -12.052 1.00 0.00 C ATOM 58 C ILE A 5 9.684 -6.621 -12.727 1.00 0.00 C ATOM 59 O ILE A 5 8.656 -6.443 -12.076 1.00 0.00 O ATOM 60 CB ILE A 5 11.274 -8.418 -12.300 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.180 -9.304 -11.671 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.667 -8.722 -11.729 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.337 -10.776 -12.044 1.00 0.00 C ATOM 0 H ILE A 5 9.966 -6.945 -10.217 1.00 0.00 H new ATOM 0 HA ILE A 5 11.826 -6.394 -12.441 1.00 0.00 H new ATOM 0 HB ILE A 5 11.272 -8.638 -13.368 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.212 -9.201 -10.586 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.201 -8.952 -11.995 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.907 -9.772 -11.895 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.409 -8.097 -12.227 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.676 -8.512 -10.659 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.542 -11.357 -11.576 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.277 -10.885 -13.127 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.304 -11.138 -11.696 1.00 0.00 H new ATOM 75 N SER A 6 9.715 -6.525 -14.078 1.00 0.00 N ATOM 76 CA SER A 6 8.515 -6.203 -14.814 1.00 0.00 C ATOM 77 C SER A 6 8.076 -7.461 -15.511 1.00 0.00 C ATOM 78 O SER A 6 8.715 -8.506 -15.390 1.00 0.00 O ATOM 79 CB SER A 6 8.725 -5.112 -15.882 1.00 0.00 C ATOM 80 OG SER A 6 7.473 -4.547 -16.259 1.00 0.00 O ATOM 0 H SER A 6 10.548 -6.666 -14.650 1.00 0.00 H new ATOM 0 HA SER A 6 7.778 -5.819 -14.108 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.382 -4.334 -15.493 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.218 -5.538 -16.756 1.00 0.00 H new ATOM 0 HG SER A 6 7.618 -3.854 -16.937 1.00 0.00 H new ATOM 86 N GLY A 7 6.957 -7.377 -16.272 1.00 0.00 N ATOM 87 CA GLY A 7 6.464 -8.544 -16.973 1.00 0.00 C ATOM 88 C GLY A 7 5.907 -9.468 -15.940 1.00 0.00 C ATOM 89 O GLY A 7 5.992 -10.688 -16.066 1.00 0.00 O ATOM 0 H GLY A 7 6.405 -6.529 -16.402 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.697 -8.265 -17.695 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.266 -9.027 -17.531 1.00 0.00 H new ATOM 93 N CYS A 8 5.314 -8.889 -14.877 1.00 0.00 N ATOM 94 CA CYS A 8 4.755 -9.702 -13.825 1.00 0.00 C ATOM 95 C CYS A 8 3.443 -10.236 -14.310 1.00 0.00 C ATOM 96 O CYS A 8 2.743 -9.596 -15.092 1.00 0.00 O ATOM 97 CB CYS A 8 4.499 -8.922 -12.525 1.00 0.00 C ATOM 98 SG CYS A 8 6.051 -8.530 -11.681 1.00 0.00 S ATOM 0 H CYS A 8 5.220 -7.882 -14.742 1.00 0.00 H new ATOM 0 HA CYS A 8 5.475 -10.487 -13.597 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.962 -8.001 -12.750 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.861 -9.510 -11.865 1.00 0.00 H new ATOM 103 N SER A 9 3.084 -11.447 -13.837 1.00 0.00 N ATOM 104 CA SER A 9 1.839 -12.051 -14.240 1.00 0.00 C ATOM 105 C SER A 9 1.246 -12.675 -13.009 1.00 0.00 C ATOM 106 O SER A 9 1.940 -12.916 -12.026 1.00 0.00 O ATOM 107 CB SER A 9 2.005 -13.154 -15.303 1.00 0.00 C ATOM 108 OG SER A 9 2.556 -12.605 -16.493 1.00 0.00 O ATOM 0 H SER A 9 3.641 -12.002 -13.188 1.00 0.00 H new ATOM 0 HA SER A 9 1.213 -11.278 -14.684 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.654 -13.942 -14.922 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.039 -13.612 -15.517 1.00 0.00 H new ATOM 0 HG SER A 9 2.660 -13.313 -17.163 1.00 0.00 H new ATOM 114 N ARG A 10 -0.072 -12.952 -13.046 1.00 0.00 N ATOM 115 CA ARG A 10 -0.723 -13.552 -11.895 1.00 0.00 C ATOM 116 C ARG A 10 -0.240 -14.983 -11.792 1.00 0.00 C ATOM 117 O ARG A 10 -0.343 -15.610 -10.737 1.00 0.00 O ATOM 118 CB ARG A 10 -2.260 -13.574 -12.006 1.00 0.00 C ATOM 119 CG ARG A 10 -2.761 -14.540 -13.086 1.00 0.00 C ATOM 120 CD ARG A 10 -4.234 -14.310 -13.440 1.00 0.00 C ATOM 121 NE ARG A 10 -4.346 -13.014 -14.169 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.576 -12.481 -14.435 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.704 -13.134 -14.035 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.675 -11.293 -15.100 1.00 0.00 N ATOM 0 H ARG A 10 -0.682 -12.771 -13.843 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.471 -12.952 -11.021 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.686 -13.859 -11.044 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.619 -12.569 -12.228 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.153 -14.425 -13.983 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.629 -15.566 -12.741 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.607 -15.126 -14.058 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.843 -14.291 -12.536 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.503 -12.524 -14.470 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.630 -14.021 -13.537 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.622 -12.736 -14.234 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.831 -10.804 -15.398 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.593 -10.895 -15.299 1.00 0.00 H new ATOM 138 N ALA A 11 0.307 -15.520 -12.903 1.00 0.00 N ATOM 139 CA ALA A 11 0.788 -16.887 -12.892 1.00 0.00 C ATOM 140 C ALA A 11 2.151 -16.888 -12.241 1.00 0.00 C ATOM 141 O ALA A 11 2.701 -17.941 -11.932 1.00 0.00 O ATOM 142 CB ALA A 11 0.935 -17.491 -14.298 1.00 0.00 C ATOM 0 H ALA A 11 0.418 -15.030 -13.790 1.00 0.00 H new ATOM 0 HA ALA A 11 0.057 -17.490 -12.353 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.299 -18.515 -14.218 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.033 -17.488 -14.798 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.644 -16.898 -14.876 1.00 0.00 H new ATOM 148 N ASP A 12 2.720 -15.685 -12.016 1.00 0.00 N ATOM 149 CA ASP A 12 4.025 -15.604 -11.399 1.00 0.00 C ATOM 150 C ASP A 12 3.826 -15.781 -9.909 1.00 0.00 C ATOM 151 O ASP A 12 4.773 -16.037 -9.171 1.00 0.00 O ATOM 152 CB ASP A 12 4.728 -14.247 -11.634 1.00 0.00 C ATOM 153 CG ASP A 12 6.028 -14.401 -12.413 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.189 -15.446 -13.095 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.871 -13.473 -12.338 1.00 0.00 O ATOM 0 H ASP A 12 2.295 -14.788 -12.252 1.00 0.00 H new ATOM 0 HA ASP A 12 4.658 -16.373 -11.842 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.057 -13.581 -12.177 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.935 -13.776 -10.673 1.00 0.00 H new ATOM 160 N CYS A 13 2.563 -15.643 -9.448 1.00 0.00 N ATOM 161 CA CYS A 13 2.275 -15.797 -8.029 1.00 0.00 C ATOM 162 C CYS A 13 2.210 -17.271 -7.746 1.00 0.00 C ATOM 163 O CYS A 13 2.270 -17.700 -6.596 1.00 0.00 O ATOM 164 CB CYS A 13 0.922 -15.172 -7.613 1.00 0.00 C ATOM 165 SG CYS A 13 0.802 -14.927 -5.799 1.00 0.00 S ATOM 0 H CYS A 13 1.754 -15.431 -10.031 1.00 0.00 H new ATOM 0 HA CYS A 13 3.057 -15.285 -7.467 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.796 -14.214 -8.117 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.108 -15.816 -7.946 1.00 0.00 H new ATOM 170 N LEU A 14 2.083 -18.081 -8.813 1.00 0.00 N ATOM 171 CA LEU A 14 2.001 -19.509 -8.635 1.00 0.00 C ATOM 172 C LEU A 14 3.412 -20.050 -8.640 1.00 0.00 C ATOM 173 O LEU A 14 3.629 -21.249 -8.470 1.00 0.00 O ATOM 174 CB LEU A 14 1.214 -20.207 -9.754 1.00 0.00 C ATOM 175 CG LEU A 14 -0.274 -19.822 -9.744 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.939 -20.129 -11.089 1.00 0.00 C ATOM 177 CD2 LEU A 14 -1.020 -20.503 -8.584 1.00 0.00 C ATOM 0 H LEU A 14 2.037 -17.763 -9.781 1.00 0.00 H new ATOM 0 HA LEU A 14 1.478 -19.704 -7.699 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.649 -19.946 -10.719 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.309 -21.287 -9.643 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.333 -18.745 -9.587 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.991 -19.845 -11.048 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.441 -19.565 -11.878 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.859 -21.196 -11.299 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.070 -20.210 -8.605 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.943 -21.585 -8.687 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.577 -20.197 -7.637 1.00 0.00 H new ATOM 189 N LEU A 15 4.405 -19.155 -8.839 1.00 0.00 N ATOM 190 CA LEU A 15 5.780 -19.588 -8.851 1.00 0.00 C ATOM 191 C LEU A 15 6.389 -19.130 -7.559 1.00 0.00 C ATOM 192 O LEU A 15 6.069 -18.059 -7.058 1.00 0.00 O ATOM 193 CB LEU A 15 6.600 -18.994 -10.009 1.00 0.00 C ATOM 194 CG LEU A 15 6.018 -19.350 -11.386 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.852 -18.737 -12.520 1.00 0.00 C ATOM 196 CD2 LEU A 15 5.874 -20.872 -11.557 1.00 0.00 C ATOM 0 H LEU A 15 4.265 -18.156 -8.988 1.00 0.00 H new ATOM 0 HA LEU A 15 5.796 -20.670 -8.979 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.639 -17.910 -9.904 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.626 -19.357 -9.947 1.00 0.00 H new ATOM 0 HG LEU A 15 5.019 -18.918 -11.442 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.414 -19.007 -13.481 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.862 -17.652 -12.418 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.873 -19.116 -12.467 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.460 -21.090 -12.541 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.852 -21.343 -11.463 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.208 -21.263 -10.788 1.00 0.00 H new ATOM 208 N THR A 16 7.297 -19.952 -6.990 1.00 0.00 N ATOM 209 CA THR A 16 7.917 -19.591 -5.740 1.00 0.00 C ATOM 210 C THR A 16 9.318 -19.124 -6.035 1.00 0.00 C ATOM 211 O THR A 16 10.079 -18.803 -5.124 1.00 0.00 O ATOM 212 CB THR A 16 8.009 -20.743 -4.773 1.00 0.00 C ATOM 213 OG1 THR A 16 8.751 -21.816 -5.357 1.00 0.00 O ATOM 214 CG2 THR A 16 6.591 -21.208 -4.430 1.00 0.00 C ATOM 0 H THR A 16 7.598 -20.845 -7.381 1.00 0.00 H new ATOM 0 HA THR A 16 7.302 -18.819 -5.278 1.00 0.00 H new ATOM 0 HB THR A 16 8.523 -20.425 -3.866 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.807 -22.559 -4.721 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.641 -22.042 -3.730 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.038 -20.386 -3.975 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.083 -21.527 -5.340 1.00 0.00 H new ATOM 222 N HIS A 17 9.685 -19.075 -7.329 1.00 0.00 N ATOM 223 CA HIS A 17 11.020 -18.642 -7.683 1.00 0.00 C ATOM 224 C HIS A 17 10.892 -17.360 -8.462 1.00 0.00 C ATOM 225 O HIS A 17 11.890 -16.777 -8.880 1.00 0.00 O ATOM 226 CB HIS A 17 11.777 -19.659 -8.557 1.00 0.00 C ATOM 227 CG HIS A 17 10.906 -20.323 -9.589 1.00 0.00 C ATOM 228 ND1 HIS A 17 10.999 -19.947 -10.926 1.00 0.00 N ATOM 229 CD2 HIS A 17 9.969 -21.303 -9.437 1.00 0.00 C ATOM 230 CE1 HIS A 17 10.114 -20.714 -11.542 1.00 0.00 C ATOM 231 NE2 HIS A 17 9.472 -21.543 -10.691 1.00 0.00 N ATOM 0 H HIS A 17 9.085 -19.325 -8.115 1.00 0.00 H new ATOM 0 HA HIS A 17 11.587 -18.523 -6.760 1.00 0.00 H new ATOM 0 HB2 HIS A 17 12.602 -19.153 -9.059 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.215 -20.424 -7.915 1.00 0.00 H new ATOM 0 HD1 HIS A 17 11.610 -19.241 -11.337 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.679 -21.789 -8.517 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.926 -20.681 -12.605 1.00 0.00 H new ATOM 239 N ARG A 18 9.642 -16.891 -8.669 1.00 0.00 N ATOM 240 CA ARG A 18 9.446 -15.667 -9.413 1.00 0.00 C ATOM 241 C ARG A 18 8.595 -14.749 -8.569 1.00 0.00 C ATOM 242 O ARG A 18 8.436 -13.571 -8.885 1.00 0.00 O ATOM 243 CB ARG A 18 8.728 -15.883 -10.751 1.00 0.00 C ATOM 244 CG ARG A 18 9.630 -16.527 -11.807 1.00 0.00 C ATOM 245 CD ARG A 18 10.558 -15.514 -12.488 1.00 0.00 C ATOM 246 NE ARG A 18 9.731 -14.634 -13.364 1.00 0.00 N ATOM 247 CZ ARG A 18 10.325 -13.655 -14.110 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.678 -13.482 -14.056 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.565 -12.850 -14.907 1.00 0.00 N ATOM 0 H ARG A 18 8.789 -17.339 -8.335 1.00 0.00 H new ATOM 0 HA ARG A 18 10.429 -15.251 -9.634 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.854 -16.514 -10.592 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.366 -14.925 -11.124 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.231 -17.307 -11.339 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.011 -17.011 -12.562 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.084 -14.919 -11.741 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.317 -16.030 -13.076 1.00 0.00 H new ATOM 0 HE ARG A 18 8.720 -14.763 -13.406 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.246 -14.083 -13.459 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.121 -12.751 -14.613 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.554 -12.979 -14.946 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.008 -12.119 -15.464 1.00 0.00 H new ATOM 263 N LYS A 19 8.023 -15.283 -7.463 1.00 0.00 N ATOM 264 CA LYS A 19 7.191 -14.466 -6.611 1.00 0.00 C ATOM 265 C LYS A 19 8.092 -13.499 -5.887 1.00 0.00 C ATOM 266 O LYS A 19 7.650 -12.456 -5.418 1.00 0.00 O ATOM 267 CB LYS A 19 6.420 -15.275 -5.559 1.00 0.00 C ATOM 268 CG LYS A 19 7.343 -15.984 -4.569 1.00 0.00 C ATOM 269 CD LYS A 19 6.574 -16.837 -3.567 1.00 0.00 C ATOM 270 CE LYS A 19 7.491 -17.526 -2.556 1.00 0.00 C ATOM 271 NZ LYS A 19 6.696 -18.338 -1.609 1.00 0.00 N ATOM 0 H LYS A 19 8.131 -16.252 -7.163 1.00 0.00 H new ATOM 0 HA LYS A 19 6.454 -13.971 -7.243 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.751 -14.610 -5.013 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.795 -16.014 -6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.043 -16.614 -5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.934 -15.242 -4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.859 -16.210 -3.035 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.999 -17.592 -4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.206 -18.161 -3.078 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.067 -16.779 -2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.332 -18.800 -0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.030 -17.723 -1.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.165 -19.063 -2.133 1.00 0.00 H new ATOM 285 N GLN A 20 9.391 -13.841 -5.783 1.00 0.00 N ATOM 286 CA GLN A 20 10.317 -12.967 -5.101 1.00 0.00 C ATOM 287 C GLN A 20 10.479 -11.727 -5.948 1.00 0.00 C ATOM 288 O GLN A 20 10.525 -10.611 -5.434 1.00 0.00 O ATOM 289 CB GLN A 20 11.712 -13.593 -4.900 1.00 0.00 C ATOM 290 CG GLN A 20 11.694 -14.753 -3.893 1.00 0.00 C ATOM 291 CD GLN A 20 13.106 -15.308 -3.779 1.00 0.00 C ATOM 292 OE1 GLN A 20 14.076 -14.561 -3.721 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.225 -16.659 -3.745 1.00 0.00 N ATOM 0 H GLN A 20 9.799 -14.698 -6.158 1.00 0.00 H new ATOM 0 HA GLN A 20 9.910 -12.759 -4.111 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.087 -13.953 -5.858 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.405 -12.826 -4.554 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.342 -14.407 -2.921 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.005 -15.531 -4.222 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.392 -17.246 -3.796 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.147 -17.088 -3.669 1.00 0.00 H new ATOM 302 N GLY A 21 10.571 -11.913 -7.286 1.00 0.00 N ATOM 303 CA GLY A 21 10.733 -10.777 -8.169 1.00 0.00 C ATOM 304 C GLY A 21 9.405 -10.080 -8.261 1.00 0.00 C ATOM 305 O GLY A 21 9.326 -8.854 -8.165 1.00 0.00 O ATOM 0 H GLY A 21 10.535 -12.821 -7.750 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.495 -10.099 -7.785 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.064 -11.103 -9.155 1.00 0.00 H new ATOM 309 N CYS A 22 8.321 -10.864 -8.450 1.00 0.00 N ATOM 310 CA CYS A 22 7.004 -10.271 -8.560 1.00 0.00 C ATOM 311 C CYS A 22 6.277 -10.579 -7.297 1.00 0.00 C ATOM 312 O CYS A 22 5.536 -11.554 -7.216 1.00 0.00 O ATOM 313 CB CYS A 22 6.180 -10.828 -9.727 1.00 0.00 C ATOM 314 SG CYS A 22 6.881 -10.332 -11.320 1.00 0.00 S ATOM 0 H CYS A 22 8.346 -11.881 -8.526 1.00 0.00 H new ATOM 0 HA CYS A 22 7.131 -9.203 -8.738 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.146 -11.916 -9.665 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.152 -10.472 -9.652 1.00 0.00 H new ATOM 319 N GLN A 23 6.469 -9.732 -6.273 1.00 0.00 N ATOM 320 CA GLN A 23 5.811 -9.957 -5.012 1.00 0.00 C ATOM 321 C GLN A 23 4.575 -9.090 -4.981 1.00 0.00 C ATOM 322 O GLN A 23 3.604 -9.400 -4.297 1.00 0.00 O ATOM 323 CB GLN A 23 6.690 -9.587 -3.801 1.00 0.00 C ATOM 324 CG GLN A 23 6.584 -8.103 -3.417 1.00 0.00 C ATOM 325 CD GLN A 23 7.802 -7.735 -2.588 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.760 -7.751 -1.362 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.921 -7.393 -3.275 1.00 0.00 N ATOM 0 H GLN A 23 7.066 -8.906 -6.308 1.00 0.00 H new ATOM 0 HA GLN A 23 5.582 -11.020 -4.936 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.400 -10.200 -2.947 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.729 -9.826 -4.026 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.532 -7.482 -4.312 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.671 -7.922 -2.850 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.913 -7.393 -4.295 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.770 -7.136 -2.771 1.00 0.00 H new ATOM 336 N LYS A 24 4.602 -7.975 -5.737 1.00 0.00 N ATOM 337 CA LYS A 24 3.462 -7.076 -5.760 1.00 0.00 C ATOM 338 C LYS A 24 2.348 -7.755 -6.521 1.00 0.00 C ATOM 339 O LYS A 24 1.177 -7.634 -6.167 1.00 0.00 O ATOM 340 CB LYS A 24 3.760 -5.736 -6.458 1.00 0.00 C ATOM 341 CG LYS A 24 2.556 -4.790 -6.452 1.00 0.00 C ATOM 342 CD LYS A 24 2.852 -3.461 -7.149 1.00 0.00 C ATOM 343 CE LYS A 24 1.646 -2.522 -7.155 1.00 0.00 C ATOM 344 NZ LYS A 24 1.984 -1.252 -7.836 1.00 0.00 N ATOM 0 H LYS A 24 5.387 -7.691 -6.323 1.00 0.00 H new ATOM 0 HA LYS A 24 3.197 -6.858 -4.725 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.601 -5.251 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.063 -5.926 -7.488 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.714 -5.276 -6.945 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.254 -4.597 -5.422 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.688 -2.971 -6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.163 -3.654 -8.176 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.807 -3.001 -7.660 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.329 -2.320 -6.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.155 -0.625 -7.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.771 -0.789 -7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.265 -1.449 -8.818 1.00 0.00 H new ATOM 358 N THR A 25 2.705 -8.489 -7.592 1.00 0.00 N ATOM 359 CA THR A 25 1.686 -9.151 -8.392 1.00 0.00 C ATOM 360 C THR A 25 1.253 -10.393 -7.658 1.00 0.00 C ATOM 361 O THR A 25 0.154 -10.899 -7.869 1.00 0.00 O ATOM 362 CB THR A 25 2.176 -9.559 -9.775 1.00 0.00 C ATOM 363 OG1 THR A 25 1.111 -9.467 -10.717 1.00 0.00 O ATOM 364 CG2 THR A 25 2.709 -11.005 -9.718 1.00 0.00 C ATOM 0 H THR A 25 3.665 -8.630 -7.908 1.00 0.00 H new ATOM 0 HA THR A 25 0.870 -8.443 -8.535 1.00 0.00 H new ATOM 0 HB THR A 25 2.977 -8.889 -10.089 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.435 -9.730 -11.604 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.061 -11.302 -10.706 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.533 -11.061 -9.007 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.910 -11.675 -9.401 1.00 0.00 H new ATOM 372 N CYS A 26 2.123 -10.907 -6.774 1.00 0.00 N ATOM 373 CA CYS A 26 1.782 -12.101 -6.038 1.00 0.00 C ATOM 374 C CYS A 26 0.876 -11.683 -4.900 1.00 0.00 C ATOM 375 O CYS A 26 -0.058 -12.393 -4.544 1.00 0.00 O ATOM 376 CB CYS A 26 3.012 -12.818 -5.446 1.00 0.00 C ATOM 377 SG CYS A 26 2.709 -14.610 -5.181 1.00 0.00 S ATOM 0 H CYS A 26 3.041 -10.515 -6.565 1.00 0.00 H new ATOM 0 HA CYS A 26 1.305 -12.801 -6.724 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.862 -12.690 -6.116 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.280 -12.352 -4.498 1.00 0.00 H new ATOM 382 N GLY A 27 1.149 -10.497 -4.308 1.00 0.00 N ATOM 383 CA GLY A 27 0.325 -10.026 -3.215 1.00 0.00 C ATOM 384 C GLY A 27 1.008 -10.413 -1.939 1.00 0.00 C ATOM 385 O GLY A 27 0.382 -10.480 -0.884 1.00 0.00 O ATOM 0 H GLY A 27 1.915 -9.877 -4.572 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.197 -8.945 -3.269 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.670 -10.468 -3.267 1.00 0.00 H new ATOM 389 N LEU A 28 2.332 -10.679 -2.014 1.00 0.00 N ATOM 390 CA LEU A 28 3.068 -11.059 -0.825 1.00 0.00 C ATOM 391 C LEU A 28 3.068 -9.872 0.097 1.00 0.00 C ATOM 392 O LEU A 28 2.951 -10.013 1.311 1.00 0.00 O ATOM 393 CB LEU A 28 4.535 -11.440 -1.108 1.00 0.00 C ATOM 394 CG LEU A 28 4.664 -12.773 -1.857 1.00 0.00 C ATOM 395 CD1 LEU A 28 6.105 -13.004 -2.342 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.170 -13.949 -0.996 1.00 0.00 C ATOM 0 H LEU A 28 2.885 -10.635 -2.870 1.00 0.00 H new ATOM 0 HA LEU A 28 2.584 -11.938 -0.399 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.005 -10.651 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.079 -11.503 -0.165 1.00 0.00 H new ATOM 0 HG LEU A 28 4.024 -12.718 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.163 -13.957 -2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.396 -12.198 -3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.779 -13.021 -1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.275 -14.879 -1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.763 -14.006 -0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.122 -13.796 -0.739 1.00 0.00 H new ATOM 408 N CYS A 29 3.208 -8.664 -0.482 1.00 0.00 N ATOM 409 CA CYS A 29 3.223 -7.471 0.329 1.00 0.00 C ATOM 410 C CYS A 29 2.512 -6.377 -0.472 1.00 0.00 C ATOM 411 O CYS A 29 2.897 -6.166 -1.654 1.00 0.00 O ATOM 412 CB CYS A 29 4.649 -6.977 0.661 1.00 0.00 C ATOM 413 SG CYS A 29 4.618 -5.353 1.486 1.00 0.00 S ATOM 414 OXT CYS A 29 1.579 -5.743 0.089 1.00 0.00 O ATOM 0 H CYS A 29 3.309 -8.508 -1.485 1.00 0.00 H new ATOM 0 HA CYS A 29 2.735 -7.697 1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.146 -7.703 1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.234 -6.909 -0.256 1.00 0.00 H new ATOM 0 HG CYS A 29 5.834 -4.976 1.748 1.00 0.00 H new