USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=6 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 Set 1.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= -0.47 X(o=-0.47,f=-0.76) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0445 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc=-0.00162 K(o=-0.0016,f=-0.59) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) 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 6.709 -3.235 -3.883 1.00 0.00 N ATOM 14 CA GLU A 2 6.520 -3.250 -5.309 1.00 0.00 C ATOM 15 C GLU A 2 7.343 -4.382 -5.842 1.00 0.00 C ATOM 16 O GLU A 2 8.187 -4.938 -5.139 1.00 0.00 O ATOM 17 CB GLU A 2 6.978 -1.951 -6.007 1.00 0.00 C ATOM 18 CG GLU A 2 8.499 -1.732 -5.911 1.00 0.00 C ATOM 19 CD GLU A 2 8.826 -0.364 -6.494 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.881 0.320 -6.971 1.00 0.00 O ATOM 21 OE2 GLU A 2 10.026 0.017 -6.468 1.00 0.00 O ATOM 0 HA GLU A 2 5.454 -3.355 -5.509 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.685 -1.984 -7.056 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.463 -1.101 -5.559 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.826 -1.789 -4.873 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.030 -2.513 -6.456 1.00 0.00 H new ATOM 28 N ASN A 3 7.106 -4.753 -7.118 1.00 0.00 N ATOM 29 CA ASN A 3 7.860 -5.833 -7.708 1.00 0.00 C ATOM 30 C ASN A 3 9.204 -5.267 -8.099 1.00 0.00 C ATOM 31 O ASN A 3 9.343 -4.066 -8.328 1.00 0.00 O ATOM 32 CB ASN A 3 7.195 -6.440 -8.971 1.00 0.00 C ATOM 33 CG ASN A 3 6.353 -5.417 -9.735 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.781 -4.292 -9.966 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.116 -5.826 -10.135 1.00 0.00 N ATOM 0 H ASN A 3 6.413 -4.322 -7.730 1.00 0.00 H new ATOM 0 HA ASN A 3 7.927 -6.638 -6.977 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.967 -6.836 -9.630 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.565 -7.280 -8.678 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.508 -5.187 -10.647 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.798 -6.771 -9.922 1.00 0.00 H new ATOM 42 N THR A 4 10.232 -6.143 -8.182 1.00 0.00 N ATOM 43 CA THR A 4 11.559 -5.676 -8.539 1.00 0.00 C ATOM 44 C THR A 4 11.779 -5.976 -10.002 1.00 0.00 C ATOM 45 O THR A 4 12.797 -5.593 -10.576 1.00 0.00 O ATOM 46 CB THR A 4 12.663 -6.351 -7.755 1.00 0.00 C ATOM 47 OG1 THR A 4 12.600 -7.766 -7.934 1.00 0.00 O ATOM 48 CG2 THR A 4 12.497 -5.998 -6.271 1.00 0.00 C ATOM 0 H THR A 4 10.157 -7.145 -8.009 1.00 0.00 H new ATOM 0 HA THR A 4 11.602 -4.611 -8.313 1.00 0.00 H new ATOM 0 HB THR A 4 13.633 -6.005 -8.111 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.320 -8.193 -7.424 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.286 -6.478 -5.692 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.560 -4.917 -6.145 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.526 -6.348 -5.920 1.00 0.00 H new ATOM 56 N ILE A 5 10.813 -6.673 -10.637 1.00 0.00 N ATOM 57 CA ILE A 5 10.960 -6.996 -12.041 1.00 0.00 C ATOM 58 C ILE A 5 9.665 -6.655 -12.714 1.00 0.00 C ATOM 59 O ILE A 5 8.635 -6.487 -12.063 1.00 0.00 O ATOM 60 CB ILE A 5 11.257 -8.454 -12.295 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.159 -9.344 -11.681 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.646 -8.761 -11.715 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.325 -10.816 -12.057 1.00 0.00 C ATOM 0 H ILE A 5 9.953 -7.007 -10.201 1.00 0.00 H new ATOM 0 HA ILE A 5 11.806 -6.429 -12.429 1.00 0.00 H new ATOM 0 HB ILE A 5 11.263 -8.667 -13.364 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.179 -9.244 -10.596 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.182 -8.994 -12.015 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.887 -9.810 -11.885 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.391 -8.134 -12.204 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.646 -8.557 -10.644 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.527 -11.401 -11.600 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.277 -10.922 -13.141 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.289 -11.176 -11.699 1.00 0.00 H new ATOM 75 N SER A 6 9.700 -6.545 -14.064 1.00 0.00 N ATOM 76 CA SER A 6 8.499 -6.217 -14.798 1.00 0.00 C ATOM 77 C SER A 6 8.053 -7.472 -15.493 1.00 0.00 C ATOM 78 O SER A 6 8.686 -8.521 -15.374 1.00 0.00 O ATOM 79 CB SER A 6 8.716 -5.128 -15.867 1.00 0.00 C ATOM 80 OG SER A 6 7.466 -4.554 -16.241 1.00 0.00 O ATOM 0 H SER A 6 10.534 -6.678 -14.636 1.00 0.00 H new ATOM 0 HA SER A 6 7.764 -5.830 -14.092 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.379 -4.354 -15.480 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.204 -5.558 -16.742 1.00 0.00 H new ATOM 0 HG SER A 6 7.614 -3.862 -16.919 1.00 0.00 H new ATOM 86 N GLY A 7 6.932 -7.382 -16.252 1.00 0.00 N ATOM 87 CA GLY A 7 6.432 -8.547 -16.951 1.00 0.00 C ATOM 88 C GLY A 7 5.871 -9.468 -15.916 1.00 0.00 C ATOM 89 O GLY A 7 5.955 -10.688 -16.040 1.00 0.00 O ATOM 0 H GLY A 7 6.385 -6.531 -16.381 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.665 -8.265 -17.673 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.231 -9.035 -17.509 1.00 0.00 H new ATOM 93 N CYS A 8 5.277 -8.886 -14.855 1.00 0.00 N ATOM 94 CA CYS A 8 4.717 -9.695 -13.803 1.00 0.00 C ATOM 95 C CYS A 8 3.403 -10.226 -14.286 1.00 0.00 C ATOM 96 O CYS A 8 2.704 -9.583 -15.065 1.00 0.00 O ATOM 97 CB CYS A 8 4.465 -8.914 -12.503 1.00 0.00 C ATOM 98 SG CYS A 8 6.017 -8.542 -11.651 1.00 0.00 S ATOM 0 H CYS A 8 5.183 -7.879 -14.723 1.00 0.00 H new ATOM 0 HA CYS A 8 5.436 -10.482 -13.575 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.940 -7.986 -12.729 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.817 -9.495 -11.847 1.00 0.00 H new ATOM 103 N SER A 9 3.044 -11.437 -13.814 1.00 0.00 N ATOM 104 CA SER A 9 1.798 -12.036 -14.214 1.00 0.00 C ATOM 105 C SER A 9 1.222 -12.685 -12.989 1.00 0.00 C ATOM 106 O SER A 9 1.931 -12.945 -12.021 1.00 0.00 O ATOM 107 CB SER A 9 1.955 -13.118 -15.299 1.00 0.00 C ATOM 108 OG SER A 9 2.494 -12.546 -16.483 1.00 0.00 O ATOM 0 H SER A 9 3.602 -11.995 -13.168 1.00 0.00 H new ATOM 0 HA SER A 9 1.164 -11.256 -14.637 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.609 -13.913 -14.939 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.988 -13.573 -15.513 1.00 0.00 H new ATOM 0 HG SER A 9 2.592 -13.241 -17.167 1.00 0.00 H new ATOM 114 N ARG A 10 -0.095 -12.965 -13.011 1.00 0.00 N ATOM 115 CA ARG A 10 -0.728 -13.590 -11.863 1.00 0.00 C ATOM 116 C ARG A 10 -0.229 -15.016 -11.787 1.00 0.00 C ATOM 117 O ARG A 10 -0.312 -15.660 -10.740 1.00 0.00 O ATOM 118 CB ARG A 10 -2.266 -13.626 -11.958 1.00 0.00 C ATOM 119 CG ARG A 10 -2.767 -14.512 -13.106 1.00 0.00 C ATOM 120 CD ARG A 10 -4.297 -14.599 -13.154 1.00 0.00 C ATOM 121 NE ARG A 10 -4.763 -15.355 -11.957 1.00 0.00 N ATOM 122 CZ ARG A 10 -6.099 -15.535 -11.737 1.00 0.00 C ATOM 123 NH1 ARG A 10 -7.009 -15.024 -12.616 1.00 0.00 N ATOM 124 NH2 ARG A 10 -6.524 -16.227 -10.641 1.00 0.00 N ATOM 0 H ARG A 10 -0.717 -12.770 -13.795 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.473 -13.001 -10.982 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.676 -13.992 -11.017 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.641 -12.612 -12.096 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.399 -14.117 -14.053 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.352 -15.514 -12.995 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.733 -13.600 -13.165 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.620 -15.098 -14.067 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.083 -15.739 -11.301 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.691 -14.508 -13.437 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.007 -15.158 -12.453 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.844 -16.611 -9.985 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.522 -16.361 -10.478 1.00 0.00 H new ATOM 138 N ALA A 11 0.309 -15.533 -12.912 1.00 0.00 N ATOM 139 CA ALA A 11 0.801 -16.896 -12.927 1.00 0.00 C ATOM 140 C ALA A 11 2.172 -16.895 -12.290 1.00 0.00 C ATOM 141 O ALA A 11 2.735 -17.949 -12.006 1.00 0.00 O ATOM 142 CB ALA A 11 0.939 -17.478 -14.344 1.00 0.00 C ATOM 0 H ALA A 11 0.406 -15.029 -13.794 1.00 0.00 H new ATOM 0 HA ALA A 11 0.080 -17.513 -12.390 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.312 -18.500 -14.283 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.034 -17.475 -14.835 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.637 -16.871 -14.920 1.00 0.00 H new ATOM 148 N ASP A 12 2.732 -15.691 -12.049 1.00 0.00 N ATOM 149 CA ASP A 12 4.043 -15.610 -11.443 1.00 0.00 C ATOM 150 C ASP A 12 3.858 -15.776 -9.952 1.00 0.00 C ATOM 151 O ASP A 12 4.814 -16.007 -9.219 1.00 0.00 O ATOM 152 CB ASP A 12 4.747 -14.256 -11.694 1.00 0.00 C ATOM 153 CG ASP A 12 6.039 -14.419 -12.481 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.209 -15.485 -13.128 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.871 -13.477 -12.449 1.00 0.00 O ATOM 0 H ASP A 12 2.297 -14.794 -12.264 1.00 0.00 H new ATOM 0 HA ASP A 12 4.669 -16.385 -11.885 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.074 -13.593 -12.237 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.963 -13.778 -10.739 1.00 0.00 H new ATOM 160 N CYS A 13 2.596 -15.660 -9.483 1.00 0.00 N ATOM 161 CA CYS A 13 2.321 -15.808 -8.063 1.00 0.00 C ATOM 162 C CYS A 13 2.257 -17.283 -7.776 1.00 0.00 C ATOM 163 O CYS A 13 2.305 -17.707 -6.625 1.00 0.00 O ATOM 164 CB CYS A 13 0.973 -15.180 -7.636 1.00 0.00 C ATOM 165 SG CYS A 13 0.856 -14.967 -5.818 1.00 0.00 S ATOM 0 H CYS A 13 1.779 -15.469 -10.062 1.00 0.00 H new ATOM 0 HA CYS A 13 3.107 -15.295 -7.510 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.854 -14.212 -8.122 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.154 -15.812 -7.980 1.00 0.00 H new ATOM 170 N LEU A 14 2.143 -18.096 -8.842 1.00 0.00 N ATOM 171 CA LEU A 14 2.064 -19.523 -8.663 1.00 0.00 C ATOM 172 C LEU A 14 3.475 -20.059 -8.665 1.00 0.00 C ATOM 173 O LEU A 14 3.698 -21.252 -8.463 1.00 0.00 O ATOM 174 CB LEU A 14 1.280 -20.222 -9.783 1.00 0.00 C ATOM 175 CG LEU A 14 -0.204 -19.831 -9.784 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.864 -20.145 -11.131 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.959 -20.500 -8.623 1.00 0.00 C ATOM 0 H LEU A 14 2.106 -17.780 -9.811 1.00 0.00 H new ATOM 0 HA LEU A 14 1.540 -19.720 -7.728 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.722 -19.967 -10.747 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.369 -21.302 -9.667 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.259 -18.753 -9.635 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.914 -19.856 -11.098 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.360 -19.589 -11.922 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.788 -21.213 -11.333 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.007 -20.203 -8.652 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.886 -21.583 -8.718 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.519 -20.188 -7.676 1.00 0.00 H new ATOM 189 N LEU A 15 4.463 -19.166 -8.896 1.00 0.00 N ATOM 190 CA LEU A 15 5.838 -19.596 -8.911 1.00 0.00 C ATOM 191 C LEU A 15 6.468 -19.066 -7.655 1.00 0.00 C ATOM 192 O LEU A 15 6.227 -17.932 -7.259 1.00 0.00 O ATOM 193 CB LEU A 15 6.634 -19.060 -10.112 1.00 0.00 C ATOM 194 CG LEU A 15 6.046 -19.515 -11.458 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.819 -18.909 -12.639 1.00 0.00 C ATOM 196 CD2 LEU A 15 5.992 -21.049 -11.555 1.00 0.00 C ATOM 0 H LEU A 15 4.318 -18.171 -9.068 1.00 0.00 H new ATOM 0 HA LEU A 15 5.857 -20.684 -8.982 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.651 -17.971 -10.076 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.668 -19.397 -10.038 1.00 0.00 H new ATOM 0 HG LEU A 15 5.022 -19.145 -11.510 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.378 -19.250 -13.576 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.767 -17.821 -12.588 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.861 -19.225 -12.592 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.571 -21.338 -12.518 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.999 -21.455 -11.462 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.367 -21.442 -10.753 1.00 0.00 H new ATOM 208 N THR A 16 7.307 -19.897 -7.001 1.00 0.00 N ATOM 209 CA THR A 16 7.941 -19.471 -5.778 1.00 0.00 C ATOM 210 C THR A 16 9.323 -18.983 -6.120 1.00 0.00 C ATOM 211 O THR A 16 10.042 -18.477 -5.261 1.00 0.00 O ATOM 212 CB THR A 16 8.080 -20.582 -4.768 1.00 0.00 C ATOM 213 OG1 THR A 16 8.863 -21.645 -5.313 1.00 0.00 O ATOM 214 CG2 THR A 16 6.681 -21.088 -4.405 1.00 0.00 C ATOM 0 H THR A 16 7.545 -20.841 -7.306 1.00 0.00 H new ATOM 0 HA THR A 16 7.316 -18.696 -5.334 1.00 0.00 H new ATOM 0 HB THR A 16 8.582 -20.211 -3.874 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.949 -22.361 -4.650 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.763 -21.893 -3.675 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.097 -20.271 -3.981 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.185 -21.461 -5.301 1.00 0.00 H new ATOM 222 N HIS A 17 9.720 -19.125 -7.398 1.00 0.00 N ATOM 223 CA HIS A 17 11.039 -18.686 -7.796 1.00 0.00 C ATOM 224 C HIS A 17 10.880 -17.401 -8.562 1.00 0.00 C ATOM 225 O HIS A 17 11.853 -16.848 -9.070 1.00 0.00 O ATOM 226 CB HIS A 17 11.761 -19.693 -8.704 1.00 0.00 C ATOM 227 CG HIS A 17 12.044 -21.005 -8.028 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.321 -21.281 -7.544 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.209 -22.056 -7.779 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.216 -22.491 -7.018 1.00 0.00 C ATOM 231 NE2 HIS A 17 11.969 -22.996 -7.135 1.00 0.00 N ATOM 0 H HIS A 17 9.153 -19.530 -8.143 1.00 0.00 H new ATOM 0 HA HIS A 17 11.639 -18.571 -6.893 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.154 -19.873 -9.591 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.700 -19.257 -9.044 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.163 -22.131 -8.037 1.00 0.00 H new ATOM 0 HE1 HIS A 17 14.035 -23.015 -6.548 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.652 -23.908 -6.805 1.00 0.00 H new ATOM 239 N ARG A 18 9.630 -16.893 -8.657 1.00 0.00 N ATOM 240 CA ARG A 18 9.407 -15.664 -9.382 1.00 0.00 C ATOM 241 C ARG A 18 8.561 -14.759 -8.515 1.00 0.00 C ATOM 242 O ARG A 18 8.385 -13.582 -8.821 1.00 0.00 O ATOM 243 CB ARG A 18 8.664 -15.874 -10.706 1.00 0.00 C ATOM 244 CG ARG A 18 9.535 -16.553 -11.767 1.00 0.00 C ATOM 245 CD ARG A 18 10.512 -15.580 -12.439 1.00 0.00 C ATOM 246 NE ARG A 18 9.730 -14.662 -13.319 1.00 0.00 N ATOM 247 CZ ARG A 18 10.372 -13.717 -14.066 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.732 -13.609 -14.008 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.655 -12.880 -14.869 1.00 0.00 N ATOM 0 H ARG A 18 8.796 -17.314 -8.247 1.00 0.00 H new ATOM 0 HA ARG A 18 10.383 -15.237 -9.614 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.776 -16.480 -10.528 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.322 -14.910 -11.084 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.097 -17.365 -11.305 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.894 -17.000 -12.526 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.058 -15.011 -11.687 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.251 -16.128 -13.023 1.00 0.00 H new ATOM 0 HE ARG A 18 8.714 -14.741 -13.362 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.268 -14.234 -13.407 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.212 -12.903 -14.566 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.639 -12.960 -14.911 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.135 -12.174 -15.427 1.00 0.00 H new ATOM 263 N LYS A 19 8.014 -15.304 -7.400 1.00 0.00 N ATOM 264 CA LYS A 19 7.190 -14.496 -6.530 1.00 0.00 C ATOM 265 C LYS A 19 8.092 -13.516 -5.823 1.00 0.00 C ATOM 266 O LYS A 19 7.646 -12.478 -5.350 1.00 0.00 O ATOM 267 CB LYS A 19 6.447 -15.315 -5.463 1.00 0.00 C ATOM 268 CG LYS A 19 7.396 -15.977 -4.465 1.00 0.00 C ATOM 269 CD LYS A 19 6.658 -16.849 -3.457 1.00 0.00 C ATOM 270 CE LYS A 19 7.599 -17.489 -2.437 1.00 0.00 C ATOM 271 NZ LYS A 19 6.834 -18.325 -1.485 1.00 0.00 N ATOM 0 H LYS A 19 8.136 -16.273 -7.106 1.00 0.00 H new ATOM 0 HA LYS A 19 6.436 -14.009 -7.148 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.757 -14.664 -4.926 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.847 -16.082 -5.952 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.122 -16.585 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.957 -15.207 -3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.916 -16.245 -2.934 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.115 -17.632 -3.987 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.342 -18.099 -2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.141 -16.714 -1.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.486 -18.754 -0.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.141 -17.734 -0.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.336 -19.076 -2.005 1.00 0.00 H new ATOM 285 N GLN A 20 9.397 -13.846 -5.737 1.00 0.00 N ATOM 286 CA GLN A 20 10.325 -12.959 -5.072 1.00 0.00 C ATOM 287 C GLN A 20 10.478 -11.730 -5.936 1.00 0.00 C ATOM 288 O GLN A 20 10.522 -10.607 -5.436 1.00 0.00 O ATOM 289 CB GLN A 20 11.721 -13.577 -4.869 1.00 0.00 C ATOM 290 CG GLN A 20 11.712 -14.727 -3.850 1.00 0.00 C ATOM 291 CD GLN A 20 13.126 -15.274 -3.736 1.00 0.00 C ATOM 292 OE1 GLN A 20 14.094 -14.522 -3.695 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.251 -16.623 -3.684 1.00 0.00 N ATOM 0 H GLN A 20 9.807 -14.700 -6.114 1.00 0.00 H new ATOM 0 HA GLN A 20 9.923 -12.738 -4.083 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.094 -13.945 -5.825 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.412 -12.804 -4.533 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.363 -14.372 -2.880 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.026 -15.512 -4.169 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.420 -17.214 -3.721 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.176 -17.047 -3.608 1.00 0.00 H new ATOM 302 N GLY A 21 10.566 -11.933 -7.272 1.00 0.00 N ATOM 303 CA GLY A 21 10.720 -10.807 -8.170 1.00 0.00 C ATOM 304 C GLY A 21 9.389 -10.121 -8.271 1.00 0.00 C ATOM 305 O GLY A 21 9.299 -8.897 -8.169 1.00 0.00 O ATOM 0 H GLY A 21 10.532 -12.847 -7.724 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.478 -10.119 -7.795 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.053 -11.143 -9.152 1.00 0.00 H new ATOM 309 N CYS A 22 8.316 -10.912 -8.478 1.00 0.00 N ATOM 310 CA CYS A 22 6.996 -10.331 -8.598 1.00 0.00 C ATOM 311 C CYS A 22 6.262 -10.643 -7.339 1.00 0.00 C ATOM 312 O CYS A 22 5.504 -11.606 -7.273 1.00 0.00 O ATOM 313 CB CYS A 22 6.187 -10.898 -9.770 1.00 0.00 C ATOM 314 SG CYS A 22 6.859 -10.350 -11.358 1.00 0.00 S ATOM 0 H CYS A 22 8.351 -11.928 -8.562 1.00 0.00 H new ATOM 0 HA CYS A 22 7.114 -9.262 -8.776 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.194 -11.987 -9.726 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.147 -10.582 -9.684 1.00 0.00 H new ATOM 319 N GLN A 23 6.469 -9.812 -6.305 1.00 0.00 N ATOM 320 CA GLN A 23 5.804 -10.041 -5.046 1.00 0.00 C ATOM 321 C GLN A 23 4.591 -9.144 -5.006 1.00 0.00 C ATOM 322 O GLN A 23 3.616 -9.429 -4.315 1.00 0.00 O ATOM 323 CB GLN A 23 6.689 -9.706 -3.831 1.00 0.00 C ATOM 324 CG GLN A 23 6.640 -8.216 -3.449 1.00 0.00 C ATOM 325 CD GLN A 23 7.856 -7.904 -2.594 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.807 -7.985 -1.372 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.980 -7.532 -3.255 1.00 0.00 N ATOM 0 H GLN A 23 7.081 -8.996 -6.329 1.00 0.00 H new ATOM 0 HA GLN A 23 5.551 -11.099 -4.983 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.370 -10.305 -2.979 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.719 -9.986 -4.050 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.635 -7.594 -4.344 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.724 -7.994 -2.902 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.978 -7.477 -4.274 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.827 -7.307 -2.734 1.00 0.00 H new ATOM 336 N LYS A 24 4.642 -8.033 -5.763 1.00 0.00 N ATOM 337 CA LYS A 24 3.530 -7.105 -5.782 1.00 0.00 C ATOM 338 C LYS A 24 2.388 -7.759 -6.522 1.00 0.00 C ATOM 339 O LYS A 24 1.226 -7.598 -6.158 1.00 0.00 O ATOM 340 CB LYS A 24 3.860 -5.782 -6.498 1.00 0.00 C ATOM 341 CG LYS A 24 2.691 -4.794 -6.479 1.00 0.00 C ATOM 342 CD LYS A 24 2.335 -4.341 -5.066 1.00 0.00 C ATOM 343 CE LYS A 24 1.238 -3.274 -5.052 1.00 0.00 C ATOM 344 NZ LYS A 24 0.933 -2.868 -3.661 1.00 0.00 N ATOM 0 H LYS A 24 5.431 -7.771 -6.354 1.00 0.00 H new ATOM 0 HA LYS A 24 3.282 -6.869 -4.747 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.727 -5.323 -6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.137 -5.992 -7.531 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.945 -3.923 -7.084 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.819 -5.258 -6.939 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.007 -5.202 -4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.227 -3.947 -4.579 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.558 -2.407 -5.629 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.338 -3.661 -5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.187 -2.143 -3.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.608 -3.695 -3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.789 -2.480 -3.217 1.00 0.00 H new ATOM 358 N THR A 25 2.712 -8.520 -7.581 1.00 0.00 N ATOM 359 CA THR A 25 1.666 -9.161 -8.362 1.00 0.00 C ATOM 360 C THR A 25 1.244 -10.411 -7.634 1.00 0.00 C ATOM 361 O THR A 25 0.154 -10.932 -7.856 1.00 0.00 O ATOM 362 CB THR A 25 2.115 -9.555 -9.762 1.00 0.00 C ATOM 363 OG1 THR A 25 1.017 -9.474 -10.666 1.00 0.00 O ATOM 364 CG2 THR A 25 2.670 -10.992 -9.730 1.00 0.00 C ATOM 0 H THR A 25 3.664 -8.697 -7.901 1.00 0.00 H new ATOM 0 HA THR A 25 0.853 -8.444 -8.473 1.00 0.00 H new ATOM 0 HB THR A 25 2.895 -8.873 -10.100 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.314 -9.727 -11.565 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.993 -11.280 -10.730 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.518 -11.039 -9.047 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.892 -11.675 -9.390 1.00 0.00 H new ATOM 372 N CYS A 26 2.114 -10.917 -6.743 1.00 0.00 N ATOM 373 CA CYS A 26 1.782 -12.117 -6.014 1.00 0.00 C ATOM 374 C CYS A 26 0.852 -11.715 -4.889 1.00 0.00 C ATOM 375 O CYS A 26 -0.062 -12.451 -4.531 1.00 0.00 O ATOM 376 CB CYS A 26 3.015 -12.817 -5.404 1.00 0.00 C ATOM 377 SG CYS A 26 2.758 -14.625 -5.204 1.00 0.00 S ATOM 0 H CYS A 26 3.026 -10.514 -6.525 1.00 0.00 H new ATOM 0 HA CYS A 26 1.327 -12.823 -6.708 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.882 -12.643 -6.042 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.239 -12.374 -4.434 1.00 0.00 H new ATOM 382 N GLY A 27 1.082 -10.512 -4.308 1.00 0.00 N ATOM 383 CA GLY A 27 0.230 -10.054 -3.228 1.00 0.00 C ATOM 384 C GLY A 27 0.939 -10.342 -1.940 1.00 0.00 C ATOM 385 O GLY A 27 0.341 -10.302 -0.868 1.00 0.00 O ATOM 0 H GLY A 27 1.831 -9.872 -4.572 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.029 -8.987 -3.325 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.733 -10.563 -3.257 1.00 0.00 H new ATOM 389 N LEU A 28 2.254 -10.644 -2.024 1.00 0.00 N ATOM 390 CA LEU A 28 3.013 -10.933 -0.825 1.00 0.00 C ATOM 391 C LEU A 28 3.051 -9.672 -0.004 1.00 0.00 C ATOM 392 O LEU A 28 2.954 -9.709 1.220 1.00 0.00 O ATOM 393 CB LEU A 28 4.464 -11.359 -1.106 1.00 0.00 C ATOM 394 CG LEU A 28 4.556 -12.751 -1.749 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.981 -13.042 -2.251 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.070 -13.846 -0.783 1.00 0.00 C ATOM 0 H LEU A 28 2.785 -10.689 -2.894 1.00 0.00 H new ATOM 0 HA LEU A 28 2.527 -11.765 -0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.933 -10.627 -1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.027 -11.356 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 28 3.894 -12.758 -2.615 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.013 -14.034 -2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.264 -12.297 -2.995 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.677 -13.001 -1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.148 -14.819 -1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.686 -13.838 0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.031 -13.657 -0.512 1.00 0.00 H new ATOM 408 N CYS A 29 3.199 -8.516 -0.682 1.00 0.00 N ATOM 409 CA CYS A 29 3.247 -7.261 0.028 1.00 0.00 C ATOM 410 C CYS A 29 2.708 -6.189 -0.922 1.00 0.00 C ATOM 411 O CYS A 29 3.276 -6.051 -2.040 1.00 0.00 O ATOM 412 CB CYS A 29 4.674 -6.851 0.453 1.00 0.00 C ATOM 413 SG CYS A 29 4.677 -5.246 1.311 1.00 0.00 S ATOM 414 OXT CYS A 29 1.725 -5.500 -0.540 1.00 0.00 O ATOM 0 H CYS A 29 3.284 -8.444 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 29 2.660 -7.366 0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.094 -7.615 1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.315 -6.796 -0.427 1.00 0.00 H new ATOM 0 HG CYS A 29 5.893 -4.939 1.653 1.00 0.00 H new