USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 29 ASN : amide:sc= 0 X(o=1.2,f=0.81) USER MOD Set 1.2: A 32 THR OG1 : rot -36:sc= 1.22 USER MOD Single : A 1 ALA N :NH3+ -139:sc= -0.486 (180deg=-2.53!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.313 K(o=-0.31,f=-1.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.335 0.537 -13.864 1.00 0.00 N ATOM 2 CA ALA A 1 -13.952 0.093 -13.627 1.00 0.00 C ATOM 3 C ALA A 1 -12.963 0.904 -14.466 1.00 0.00 C ATOM 4 O ALA A 1 -12.143 1.583 -13.864 1.00 0.00 O ATOM 5 CB ALA A 1 -13.754 -1.428 -13.816 1.00 0.00 C ATOM 0 H1 ALA A 1 -15.851 0.563 -12.961 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.327 1.488 -14.285 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.806 -0.125 -14.513 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.743 0.286 -12.575 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.712 -1.686 -13.626 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -14.395 -1.968 -13.118 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.016 -1.705 -14.837 1.00 0.00 H new ATOM 13 N PRO A 2 -13.043 0.881 -15.814 1.00 0.00 N ATOM 14 CA PRO A 2 -12.228 1.757 -16.644 1.00 0.00 C ATOM 15 C PRO A 2 -12.706 3.208 -16.535 1.00 0.00 C ATOM 16 O PRO A 2 -13.735 3.467 -15.904 1.00 0.00 O ATOM 17 CB PRO A 2 -12.353 1.204 -18.070 1.00 0.00 C ATOM 18 CG PRO A 2 -13.700 0.476 -18.093 1.00 0.00 C ATOM 19 CD PRO A 2 -14.048 0.211 -16.633 1.00 0.00 C ATOM 0 HA PRO A 2 -11.185 1.773 -16.329 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -12.324 2.005 -18.808 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.533 0.525 -18.304 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.466 1.084 -18.574 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.633 -0.455 -18.655 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.044 0.588 -16.402 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -14.057 -0.860 -16.429 1.00 0.00 H new ATOM 27 N LEU A 3 -11.972 4.111 -17.207 1.00 0.00 N ATOM 28 CA LEU A 3 -12.137 5.569 -17.186 1.00 0.00 C ATOM 29 C LEU A 3 -11.819 6.172 -15.805 1.00 0.00 C ATOM 30 O LEU A 3 -12.168 5.629 -14.758 1.00 0.00 O ATOM 31 CB LEU A 3 -13.512 5.943 -17.804 1.00 0.00 C ATOM 32 CG LEU A 3 -14.078 7.334 -17.466 1.00 0.00 C ATOM 33 CD1 LEU A 3 -14.804 7.950 -18.677 1.00 0.00 C ATOM 34 CD2 LEU A 3 -15.050 7.240 -16.280 1.00 0.00 C ATOM 0 H LEU A 3 -11.204 3.823 -17.814 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.392 6.044 -17.824 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.428 5.866 -18.888 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.240 5.196 -17.487 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.239 7.977 -17.200 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.193 8.932 -18.407 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.105 8.052 -19.507 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.629 7.303 -18.975 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.443 8.231 -16.052 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.874 6.574 -16.536 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.524 6.849 -15.409 1.00 0.00 H new ATOM 46 N GLU A 4 -11.126 7.316 -15.798 1.00 0.00 N ATOM 47 CA GLU A 4 -10.797 7.998 -14.548 1.00 0.00 C ATOM 48 C GLU A 4 -12.058 8.573 -13.859 1.00 0.00 C ATOM 49 O GLU A 4 -13.033 8.894 -14.537 1.00 0.00 O ATOM 50 CB GLU A 4 -9.736 9.083 -14.797 1.00 0.00 C ATOM 51 CG GLU A 4 -8.334 8.479 -15.017 1.00 0.00 C ATOM 52 CD GLU A 4 -8.051 8.101 -16.476 1.00 0.00 C ATOM 53 OE1 GLU A 4 -8.185 8.997 -17.336 1.00 0.00 O ATOM 54 OE2 GLU A 4 -7.676 6.929 -16.721 1.00 0.00 O ATOM 0 H GLU A 4 -10.786 7.784 -16.638 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.376 7.264 -13.860 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.018 9.673 -15.669 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.708 9.765 -13.947 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.583 9.195 -14.683 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.228 7.591 -14.393 1.00 0.00 H new ATOM 61 N PRO A 5 -12.056 8.719 -12.516 1.00 0.00 N ATOM 62 CA PRO A 5 -13.203 9.179 -11.738 1.00 0.00 C ATOM 63 C PRO A 5 -13.477 10.691 -11.885 1.00 0.00 C ATOM 64 O PRO A 5 -13.567 11.406 -10.886 1.00 0.00 O ATOM 65 CB PRO A 5 -12.922 8.732 -10.293 1.00 0.00 C ATOM 66 CG PRO A 5 -11.411 8.570 -10.203 1.00 0.00 C ATOM 67 CD PRO A 5 -10.944 8.358 -11.641 1.00 0.00 C ATOM 0 HA PRO A 5 -14.131 8.740 -12.103 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.281 9.471 -9.577 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -13.431 7.795 -10.066 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.946 9.453 -9.764 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.143 7.722 -9.573 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.070 8.973 -11.856 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.650 7.321 -11.801 1.00 0.00 H new ATOM 75 N VAL A 6 -13.663 11.147 -13.136 1.00 0.00 N ATOM 76 CA VAL A 6 -13.744 12.553 -13.590 1.00 0.00 C ATOM 77 C VAL A 6 -12.401 13.259 -13.343 1.00 0.00 C ATOM 78 O VAL A 6 -11.666 12.869 -12.444 1.00 0.00 O ATOM 79 CB VAL A 6 -14.958 13.250 -12.936 1.00 0.00 C ATOM 80 CG1 VAL A 6 -15.065 14.761 -13.209 1.00 0.00 C ATOM 81 CG2 VAL A 6 -16.273 12.535 -13.313 1.00 0.00 C ATOM 0 H VAL A 6 -13.769 10.498 -13.916 1.00 0.00 H new ATOM 0 HA VAL A 6 -13.916 12.601 -14.665 1.00 0.00 H new ATOM 0 HB VAL A 6 -14.786 13.164 -11.863 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -15.948 15.159 -12.709 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -14.175 15.263 -12.830 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -15.148 14.932 -14.282 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -17.113 13.045 -12.840 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -16.400 12.554 -14.395 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -16.236 11.501 -12.970 1.00 0.00 H new ATOM 91 N TYR A 7 -12.058 14.289 -14.134 1.00 0.00 N ATOM 92 CA TYR A 7 -10.807 15.049 -13.978 1.00 0.00 C ATOM 93 C TYR A 7 -9.542 14.147 -13.987 1.00 0.00 C ATOM 94 O TYR A 7 -9.065 13.737 -12.930 1.00 0.00 O ATOM 95 CB TYR A 7 -10.901 15.933 -12.713 1.00 0.00 C ATOM 96 CG TYR A 7 -11.371 17.346 -12.972 1.00 0.00 C ATOM 97 CD1 TYR A 7 -10.475 18.265 -13.549 1.00 0.00 C ATOM 98 CD2 TYR A 7 -12.660 17.756 -12.598 1.00 0.00 C ATOM 99 CE1 TYR A 7 -10.862 19.599 -13.743 1.00 0.00 C ATOM 100 CE2 TYR A 7 -13.062 19.089 -12.800 1.00 0.00 C ATOM 101 CZ TYR A 7 -12.158 20.014 -13.363 1.00 0.00 C ATOM 102 OH TYR A 7 -12.519 21.316 -13.508 1.00 0.00 O ATOM 0 H TYR A 7 -12.643 14.619 -14.902 1.00 0.00 H new ATOM 0 HA TYR A 7 -10.688 15.695 -14.848 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -11.582 15.461 -12.004 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.921 15.971 -12.237 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.487 17.942 -13.843 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -13.344 17.048 -12.155 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.173 20.306 -14.181 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -14.058 19.403 -12.525 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.442 21.436 -13.201 1.00 0.00 H new ATOM 112 N PRO A 8 -8.965 13.832 -15.162 1.00 0.00 N ATOM 113 CA PRO A 8 -7.773 12.978 -15.261 1.00 0.00 C ATOM 114 C PRO A 8 -6.499 13.707 -14.782 1.00 0.00 C ATOM 115 O PRO A 8 -5.605 14.018 -15.571 1.00 0.00 O ATOM 116 CB PRO A 8 -7.728 12.512 -16.722 1.00 0.00 C ATOM 117 CG PRO A 8 -8.483 13.582 -17.507 1.00 0.00 C ATOM 118 CD PRO A 8 -9.390 14.277 -16.481 1.00 0.00 C ATOM 0 HA PRO A 8 -7.823 12.114 -14.598 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.701 12.417 -17.074 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.196 11.535 -16.838 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.795 14.291 -17.967 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.069 13.139 -18.312 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.308 15.361 -16.567 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.435 14.021 -16.655 1.00 0.00 H new ATOM 126 N GLY A 9 -6.433 13.981 -13.473 1.00 0.00 N ATOM 127 CA GLY A 9 -5.374 14.726 -12.799 1.00 0.00 C ATOM 128 C GLY A 9 -5.925 15.601 -11.670 1.00 0.00 C ATOM 129 O GLY A 9 -6.488 16.667 -11.933 1.00 0.00 O ATOM 0 H GLY A 9 -7.157 13.670 -12.826 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.640 14.029 -12.394 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.853 15.352 -13.523 1.00 0.00 H new ATOM 133 N ASP A 10 -5.740 15.163 -10.420 1.00 0.00 N ATOM 134 CA ASP A 10 -6.099 15.941 -9.230 1.00 0.00 C ATOM 135 C ASP A 10 -4.916 16.811 -8.757 1.00 0.00 C ATOM 136 O ASP A 10 -3.770 16.594 -9.133 1.00 0.00 O ATOM 137 CB ASP A 10 -6.546 15.024 -8.072 1.00 0.00 C ATOM 138 CG ASP A 10 -7.520 13.901 -8.445 1.00 0.00 C ATOM 139 OD1 ASP A 10 -8.393 14.141 -9.310 1.00 0.00 O ATOM 140 OD2 ASP A 10 -7.406 12.826 -7.816 1.00 0.00 O ATOM 0 H ASP A 10 -5.334 14.252 -10.204 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.930 16.587 -9.513 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.658 14.575 -7.626 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.011 15.642 -7.304 1.00 0.00 H new ATOM 145 N ASN A 11 -5.198 17.768 -7.861 1.00 0.00 N ATOM 146 CA ASN A 11 -4.221 18.669 -7.255 1.00 0.00 C ATOM 147 C ASN A 11 -4.431 18.747 -5.733 1.00 0.00 C ATOM 148 O ASN A 11 -5.052 19.675 -5.215 1.00 0.00 O ATOM 149 CB ASN A 11 -4.266 20.042 -7.956 1.00 0.00 C ATOM 150 CG ASN A 11 -5.602 20.771 -7.808 1.00 0.00 C ATOM 151 OD1 ASN A 11 -6.654 20.270 -8.164 1.00 0.00 O ATOM 152 ND2 ASN A 11 -5.593 21.976 -7.276 1.00 0.00 N ATOM 0 H ASN A 11 -6.148 17.938 -7.530 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.214 18.278 -7.400 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.473 20.671 -7.551 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.054 19.905 -9.016 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.467 22.490 -7.162 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.712 22.395 -6.978 1.00 0.00 H new ATOM 159 N ALA A 12 -3.901 17.760 -5.007 1.00 0.00 N ATOM 160 CA ALA A 12 -3.966 17.709 -3.549 1.00 0.00 C ATOM 161 C ALA A 12 -2.556 17.762 -2.931 1.00 0.00 C ATOM 162 O ALA A 12 -1.545 17.681 -3.629 1.00 0.00 O ATOM 163 CB ALA A 12 -4.761 16.469 -3.113 1.00 0.00 C ATOM 0 H ALA A 12 -3.410 16.967 -5.421 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.493 18.587 -3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.809 16.432 -2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.771 16.523 -3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.268 15.571 -3.485 1.00 0.00 H new ATOM 169 N THR A 13 -2.505 17.895 -1.602 1.00 0.00 N ATOM 170 CA THR A 13 -1.262 17.899 -0.827 1.00 0.00 C ATOM 171 C THR A 13 -0.392 16.668 -1.123 1.00 0.00 C ATOM 172 O THR A 13 -0.902 15.539 -1.167 1.00 0.00 O ATOM 173 CB THR A 13 -1.555 18.025 0.676 1.00 0.00 C ATOM 174 OG1 THR A 13 -0.371 17.906 1.438 1.00 0.00 O ATOM 175 CG2 THR A 13 -2.526 16.980 1.228 1.00 0.00 C ATOM 0 H THR A 13 -3.340 18.005 -1.026 1.00 0.00 H new ATOM 0 HA THR A 13 -0.690 18.773 -1.137 1.00 0.00 H new ATOM 0 HB THR A 13 -2.012 19.010 0.767 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.585 17.992 2.391 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.672 17.147 2.295 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.483 17.064 0.713 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.116 15.983 1.070 1.00 0.00 H new ATOM 183 N PRO A 14 0.940 16.848 -1.269 1.00 0.00 N ATOM 184 CA PRO A 14 1.844 15.742 -1.557 1.00 0.00 C ATOM 185 C PRO A 14 1.894 14.717 -0.411 1.00 0.00 C ATOM 186 O PRO A 14 2.232 13.556 -0.639 1.00 0.00 O ATOM 187 CB PRO A 14 3.209 16.378 -1.855 1.00 0.00 C ATOM 188 CG PRO A 14 3.166 17.776 -1.244 1.00 0.00 C ATOM 189 CD PRO A 14 1.680 18.085 -1.035 1.00 0.00 C ATOM 0 HA PRO A 14 1.499 15.162 -2.413 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.017 15.788 -1.422 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.390 16.427 -2.929 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.710 17.809 -0.300 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.630 18.508 -1.905 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.503 18.453 -0.024 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.350 18.865 -1.721 1.00 0.00 H new ATOM 197 N GLU A 15 1.461 15.114 0.794 1.00 0.00 N ATOM 198 CA GLU A 15 1.409 14.256 1.977 1.00 0.00 C ATOM 199 C GLU A 15 0.156 13.370 2.022 1.00 0.00 C ATOM 200 O GLU A 15 0.120 12.398 2.774 1.00 0.00 O ATOM 201 CB GLU A 15 1.476 15.147 3.237 1.00 0.00 C ATOM 202 CG GLU A 15 2.431 14.609 4.316 1.00 0.00 C ATOM 203 CD GLU A 15 3.498 15.672 4.621 1.00 0.00 C ATOM 204 OE1 GLU A 15 3.173 16.626 5.373 1.00 0.00 O ATOM 205 OE2 GLU A 15 4.571 15.587 4.005 1.00 0.00 O ATOM 0 H GLU A 15 1.131 16.062 0.973 1.00 0.00 H new ATOM 0 HA GLU A 15 2.261 13.578 1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.794 16.149 2.948 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.476 15.240 3.661 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.875 14.364 5.221 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.904 13.689 3.974 1.00 0.00 H new ATOM 212 N GLN A 16 -0.845 13.665 1.190 1.00 0.00 N ATOM 213 CA GLN A 16 -2.049 12.846 1.030 1.00 0.00 C ATOM 214 C GLN A 16 -1.950 11.991 -0.239 1.00 0.00 C ATOM 215 O GLN A 16 -2.360 10.832 -0.234 1.00 0.00 O ATOM 216 CB GLN A 16 -3.289 13.751 1.037 1.00 0.00 C ATOM 217 CG GLN A 16 -4.608 12.976 1.061 1.00 0.00 C ATOM 218 CD GLN A 16 -5.783 13.880 1.431 1.00 0.00 C ATOM 219 OE1 GLN A 16 -5.975 14.957 0.885 1.00 0.00 O ATOM 220 NE2 GLN A 16 -6.615 13.467 2.370 1.00 0.00 N ATOM 0 H GLN A 16 -0.842 14.495 0.597 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.141 12.153 1.867 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.246 14.407 1.907 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.268 14.390 0.154 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.786 12.529 0.083 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.537 12.158 1.778 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.461 12.570 2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.412 14.046 2.636 1.00 0.00 H new ATOM 229 N MET A 17 -1.342 12.528 -1.301 1.00 0.00 N ATOM 230 CA MET A 17 -1.141 11.831 -2.570 1.00 0.00 C ATOM 231 C MET A 17 -0.140 10.678 -2.432 1.00 0.00 C ATOM 232 O MET A 17 -0.432 9.571 -2.887 1.00 0.00 O ATOM 233 CB MET A 17 -0.699 12.857 -3.627 1.00 0.00 C ATOM 234 CG MET A 17 -1.824 13.161 -4.618 1.00 0.00 C ATOM 235 SD MET A 17 -1.711 12.211 -6.159 1.00 0.00 S ATOM 236 CE MET A 17 -1.158 13.536 -7.266 1.00 0.00 C ATOM 0 H MET A 17 -0.970 13.478 -1.300 1.00 0.00 H new ATOM 0 HA MET A 17 -2.078 11.373 -2.886 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.388 13.778 -3.134 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.168 12.475 -4.166 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.782 12.953 -4.142 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.810 14.225 -4.855 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.031 13.139 -8.273 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.902 14.332 -7.280 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.208 13.934 -6.911 1.00 0.00 H new ATOM 245 N ALA A 18 0.979 10.910 -1.734 1.00 0.00 N ATOM 246 CA ALA A 18 1.921 9.838 -1.430 1.00 0.00 C ATOM 247 C ALA A 18 1.293 8.748 -0.547 1.00 0.00 C ATOM 248 O ALA A 18 1.665 7.577 -0.638 1.00 0.00 O ATOM 249 CB ALA A 18 3.167 10.449 -0.781 1.00 0.00 C ATOM 0 H ALA A 18 1.248 11.825 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 18 2.204 9.340 -2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.881 9.659 -0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.624 11.160 -1.469 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.884 10.964 0.137 1.00 0.00 H new ATOM 255 N ARG A 19 0.286 9.117 0.256 1.00 0.00 N ATOM 256 CA ARG A 19 -0.458 8.181 1.093 1.00 0.00 C ATOM 257 C ARG A 19 -1.442 7.355 0.278 1.00 0.00 C ATOM 258 O ARG A 19 -1.429 6.138 0.407 1.00 0.00 O ATOM 259 CB ARG A 19 -1.131 8.915 2.253 1.00 0.00 C ATOM 260 CG ARG A 19 -0.570 8.447 3.599 1.00 0.00 C ATOM 261 CD ARG A 19 -1.013 7.024 3.971 1.00 0.00 C ATOM 262 NE ARG A 19 -2.353 7.001 4.570 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.849 6.054 5.357 1.00 0.00 C ATOM 264 NH1 ARG A 19 -2.180 4.961 5.633 1.00 0.00 N ATOM 265 NH2 ARG A 19 -4.039 6.206 5.902 1.00 0.00 N ATOM 0 H ARG A 19 -0.034 10.082 0.340 1.00 0.00 H new ATOM 0 HA ARG A 19 0.250 7.472 1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.979 9.989 2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.207 8.741 2.223 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.519 8.486 3.566 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.890 9.137 4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.004 6.397 3.079 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.296 6.593 4.670 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.963 7.791 4.361 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.250 4.819 5.239 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.590 4.252 6.242 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.579 7.052 5.719 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.420 5.478 6.507 1.00 0.00 H new ATOM 279 N TYR A 20 -2.251 7.988 -0.568 1.00 0.00 N ATOM 280 CA TYR A 20 -3.225 7.348 -1.451 1.00 0.00 C ATOM 281 C TYR A 20 -2.577 6.278 -2.321 1.00 0.00 C ATOM 282 O TYR A 20 -3.034 5.136 -2.362 1.00 0.00 O ATOM 283 CB TYR A 20 -3.887 8.438 -2.312 1.00 0.00 C ATOM 284 CG TYR A 20 -5.209 8.971 -1.783 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.298 9.471 -0.468 1.00 0.00 C ATOM 286 CD2 TYR A 20 -6.353 8.986 -2.611 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.521 9.983 0.017 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.583 9.489 -2.126 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.660 9.988 -0.807 1.00 0.00 C ATOM 290 OH TYR A 20 -8.839 10.441 -0.277 1.00 0.00 O ATOM 0 H TYR A 20 -2.246 9.004 -0.662 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.980 6.841 -0.850 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.192 9.272 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.050 8.038 -3.313 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.427 9.462 0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.288 8.611 -3.622 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.582 10.372 1.023 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.457 9.491 -2.760 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.544 10.390 -0.956 1.00 0.00 H new ATOM 300 N TYR A 21 -1.462 6.625 -2.976 1.00 0.00 N ATOM 301 CA TYR A 21 -0.684 5.699 -3.790 1.00 0.00 C ATOM 302 C TYR A 21 -0.133 4.526 -2.965 1.00 0.00 C ATOM 303 O TYR A 21 -0.254 3.363 -3.356 1.00 0.00 O ATOM 304 CB TYR A 21 0.451 6.490 -4.450 1.00 0.00 C ATOM 305 CG TYR A 21 1.228 5.715 -5.499 1.00 0.00 C ATOM 306 CD1 TYR A 21 2.070 4.636 -5.133 1.00 0.00 C ATOM 307 CD2 TYR A 21 1.103 6.074 -6.854 1.00 0.00 C ATOM 308 CE1 TYR A 21 2.737 3.893 -6.118 1.00 0.00 C ATOM 309 CE2 TYR A 21 1.806 5.350 -7.842 1.00 0.00 C ATOM 310 CZ TYR A 21 2.611 4.253 -7.479 1.00 0.00 C ATOM 311 OH TYR A 21 3.238 3.555 -8.451 1.00 0.00 O ATOM 0 H TYR A 21 -1.075 7.569 -2.952 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.329 5.256 -4.549 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.033 7.384 -4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.142 6.824 -3.676 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.199 4.384 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.470 6.902 -7.138 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.346 3.047 -5.837 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.726 5.639 -8.880 1.00 0.00 H new ATOM 0 HH TYR A 21 3.032 3.951 -9.323 1.00 0.00 H new ATOM 321 N SER A 22 0.493 4.821 -1.818 1.00 0.00 N ATOM 322 CA SER A 22 1.045 3.795 -0.927 1.00 0.00 C ATOM 323 C SER A 22 -0.059 2.860 -0.420 1.00 0.00 C ATOM 324 O SER A 22 0.110 1.637 -0.397 1.00 0.00 O ATOM 325 CB SER A 22 1.775 4.471 0.237 1.00 0.00 C ATOM 326 OG SER A 22 2.278 3.500 1.128 1.00 0.00 O ATOM 0 H SER A 22 0.630 5.775 -1.483 1.00 0.00 H new ATOM 0 HA SER A 22 1.757 3.185 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.592 5.084 -0.144 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.094 5.140 0.763 1.00 0.00 H new ATOM 0 HG SER A 22 2.744 3.944 1.867 1.00 0.00 H new ATOM 332 N ALA A 23 -1.230 3.431 -0.098 1.00 0.00 N ATOM 333 CA ALA A 23 -2.413 2.678 0.273 1.00 0.00 C ATOM 334 C ALA A 23 -2.864 1.774 -0.869 1.00 0.00 C ATOM 335 O ALA A 23 -3.122 0.613 -0.596 1.00 0.00 O ATOM 336 CB ALA A 23 -3.546 3.603 0.727 1.00 0.00 C ATOM 0 H ALA A 23 -1.372 4.441 -0.091 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.150 2.044 1.120 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.417 3.006 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.220 4.181 1.592 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.809 4.281 -0.085 1.00 0.00 H new ATOM 342 N LEU A 24 -2.879 2.234 -2.129 1.00 0.00 N ATOM 343 CA LEU A 24 -3.187 1.409 -3.298 1.00 0.00 C ATOM 344 C LEU A 24 -2.239 0.209 -3.379 1.00 0.00 C ATOM 345 O LEU A 24 -2.702 -0.923 -3.535 1.00 0.00 O ATOM 346 CB LEU A 24 -3.178 2.317 -4.550 1.00 0.00 C ATOM 347 CG LEU A 24 -2.903 1.627 -5.896 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.111 0.802 -6.342 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.503 2.636 -6.985 1.00 0.00 C ATOM 0 H LEU A 24 -2.674 3.205 -2.364 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.182 0.971 -3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.144 2.818 -4.615 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.426 3.092 -4.404 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.059 0.953 -5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.892 0.323 -7.297 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.326 0.039 -5.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.977 1.455 -6.453 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.317 2.108 -7.920 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.309 3.355 -7.128 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.598 3.161 -6.680 1.00 0.00 H new ATOM 361 N ARG A 25 -0.921 0.422 -3.233 1.00 0.00 N ATOM 362 CA ARG A 25 0.059 -0.675 -3.247 1.00 0.00 C ATOM 363 C ARG A 25 -0.251 -1.697 -2.150 1.00 0.00 C ATOM 364 O ARG A 25 -0.338 -2.901 -2.426 1.00 0.00 O ATOM 365 CB ARG A 25 1.487 -0.122 -3.104 1.00 0.00 C ATOM 366 CG ARG A 25 2.541 -1.199 -3.407 1.00 0.00 C ATOM 367 CD ARG A 25 2.797 -1.303 -4.918 1.00 0.00 C ATOM 368 NE ARG A 25 3.544 -2.522 -5.266 1.00 0.00 N ATOM 369 CZ ARG A 25 3.827 -2.937 -6.495 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.482 -2.247 -7.554 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.476 -4.058 -6.686 1.00 0.00 N ATOM 0 H ARG A 25 -0.509 1.346 -3.104 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.011 -1.188 -4.206 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.621 0.721 -3.782 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.632 0.256 -2.092 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.471 -0.959 -2.892 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.204 -2.162 -3.024 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.845 -1.297 -5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.354 -0.428 -5.253 1.00 0.00 H new ATOM 0 HE ARG A 25 3.874 -3.100 -4.493 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.982 -1.365 -7.447 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.714 -2.592 -8.485 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.769 -4.620 -5.887 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.689 -4.369 -7.634 1.00 0.00 H new ATOM 385 N ARG A 26 -0.411 -1.227 -0.909 1.00 0.00 N ATOM 386 CA ARG A 26 -0.693 -2.091 0.237 1.00 0.00 C ATOM 387 C ARG A 26 -2.048 -2.786 0.131 1.00 0.00 C ATOM 388 O ARG A 26 -2.145 -3.969 0.434 1.00 0.00 O ATOM 389 CB ARG A 26 -0.581 -1.270 1.522 1.00 0.00 C ATOM 390 CG ARG A 26 -0.587 -2.200 2.741 1.00 0.00 C ATOM 391 CD ARG A 26 0.018 -1.514 3.969 1.00 0.00 C ATOM 392 NE ARG A 26 -0.836 -1.668 5.158 1.00 0.00 N ATOM 393 CZ ARG A 26 -0.468 -1.472 6.417 1.00 0.00 C ATOM 394 NH1 ARG A 26 0.776 -1.185 6.734 1.00 0.00 N ATOM 395 NH2 ARG A 26 -1.361 -1.558 7.379 1.00 0.00 N ATOM 0 H ARG A 26 -0.348 -0.237 -0.673 1.00 0.00 H new ATOM 0 HA ARG A 26 0.047 -2.891 0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.336 -0.681 1.508 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.411 -0.566 1.587 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.609 -2.508 2.961 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.024 -3.105 2.513 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.003 -1.935 4.172 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.161 -0.454 3.759 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.802 -1.952 4.998 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.484 -1.109 6.004 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.033 -1.039 7.710 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.332 -1.775 7.155 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.082 -1.408 8.349 1.00 0.00 H new ATOM 409 N TYR A 27 -3.066 -2.063 -0.324 1.00 0.00 N ATOM 410 CA TYR A 27 -4.420 -2.540 -0.576 1.00 0.00 C ATOM 411 C TYR A 27 -4.418 -3.688 -1.578 1.00 0.00 C ATOM 412 O TYR A 27 -4.998 -4.732 -1.293 1.00 0.00 O ATOM 413 CB TYR A 27 -5.284 -1.372 -1.088 1.00 0.00 C ATOM 414 CG TYR A 27 -6.704 -1.737 -1.430 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.532 -2.309 -0.442 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.221 -1.463 -2.713 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.862 -2.608 -0.729 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.558 -1.753 -3.004 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.393 -2.303 -2.003 1.00 0.00 C ATOM 420 OH TYR A 27 -10.705 -2.531 -2.249 1.00 0.00 O ATOM 0 H TYR A 27 -2.961 -1.071 -0.539 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.841 -2.919 0.355 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.298 -0.590 -0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.810 -0.949 -1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.134 -2.516 0.540 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.585 -1.029 -3.471 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.486 -3.072 0.020 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.952 -1.558 -3.990 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.916 -2.268 -3.169 1.00 0.00 H new ATOM 430 N ILE A 28 -3.714 -3.523 -2.705 1.00 0.00 N ATOM 431 CA ILE A 28 -3.493 -4.608 -3.665 1.00 0.00 C ATOM 432 C ILE A 28 -2.841 -5.808 -2.973 1.00 0.00 C ATOM 433 O ILE A 28 -3.402 -6.896 -3.038 1.00 0.00 O ATOM 434 CB ILE A 28 -2.702 -4.127 -4.893 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.568 -3.186 -5.755 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.206 -5.335 -5.719 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.760 -2.555 -6.899 1.00 0.00 C ATOM 0 H ILE A 28 -3.284 -2.638 -2.975 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.461 -4.938 -4.043 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.831 -3.568 -4.552 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.409 -3.743 -6.168 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -3.985 -2.399 -5.127 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.648 -4.979 -6.585 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.559 -5.957 -5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.061 -5.922 -6.055 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.406 -1.899 -7.482 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.934 -1.976 -6.485 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.365 -3.341 -7.542 1.00 0.00 H new ATOM 448 N ASN A 29 -1.728 -5.628 -2.256 1.00 0.00 N ATOM 449 CA ASN A 29 -1.116 -6.738 -1.512 1.00 0.00 C ATOM 450 C ASN A 29 -2.129 -7.428 -0.580 1.00 0.00 C ATOM 451 O ASN A 29 -2.276 -8.649 -0.629 1.00 0.00 O ATOM 452 CB ASN A 29 0.133 -6.249 -0.758 1.00 0.00 C ATOM 453 CG ASN A 29 0.830 -7.354 0.033 1.00 0.00 C ATOM 454 OD1 ASN A 29 0.789 -8.525 -0.296 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.498 -6.988 1.106 1.00 0.00 N ATOM 0 H ASN A 29 -1.236 -4.738 -2.174 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.797 -7.496 -2.227 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.837 -5.823 -1.473 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.153 -5.448 -0.076 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.985 -7.687 1.667 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.529 -6.005 1.377 1.00 0.00 H new ATOM 462 N MET A 30 -2.886 -6.648 0.203 1.00 0.00 N ATOM 463 CA MET A 30 -3.963 -7.120 1.081 1.00 0.00 C ATOM 464 C MET A 30 -5.121 -7.814 0.354 1.00 0.00 C ATOM 465 O MET A 30 -5.759 -8.663 0.968 1.00 0.00 O ATOM 466 CB MET A 30 -4.482 -5.959 1.943 1.00 0.00 C ATOM 467 CG MET A 30 -3.865 -5.986 3.347 1.00 0.00 C ATOM 468 SD MET A 30 -3.416 -4.386 4.069 1.00 0.00 S ATOM 469 CE MET A 30 -5.052 -3.709 4.447 1.00 0.00 C ATOM 0 H MET A 30 -2.760 -5.637 0.243 1.00 0.00 H new ATOM 0 HA MET A 30 -3.520 -7.891 1.712 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.247 -5.011 1.459 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.568 -6.018 2.020 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.569 -6.477 4.019 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.970 -6.607 3.314 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.942 -2.723 4.899 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.632 -3.625 3.528 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.568 -4.371 5.142 1.00 0.00 H new ATOM 478 N LEU A 31 -5.370 -7.520 -0.926 1.00 0.00 N ATOM 479 CA LEU A 31 -6.298 -8.245 -1.788 1.00 0.00 C ATOM 480 C LEU A 31 -5.695 -9.550 -2.325 1.00 0.00 C ATOM 481 O LEU A 31 -6.427 -10.468 -2.693 1.00 0.00 O ATOM 482 CB LEU A 31 -6.684 -7.323 -2.953 1.00 0.00 C ATOM 483 CG LEU A 31 -7.707 -6.248 -2.555 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.699 -5.145 -3.610 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.111 -6.842 -2.456 1.00 0.00 C ATOM 0 H LEU A 31 -4.913 -6.743 -1.403 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.175 -8.524 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.787 -6.838 -3.338 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.094 -7.924 -3.764 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.434 -5.845 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.422 -4.376 -3.338 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.704 -4.704 -3.668 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.965 -5.567 -4.579 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.817 -6.061 -2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.399 -7.259 -3.421 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.120 -7.630 -1.703 1.00 0.00 H new ATOM 497 N THR A 32 -4.361 -9.663 -2.303 1.00 0.00 N ATOM 498 CA THR A 32 -3.624 -10.871 -2.676 1.00 0.00 C ATOM 499 C THR A 32 -3.375 -11.807 -1.490 1.00 0.00 C ATOM 500 O THR A 32 -3.233 -13.008 -1.661 1.00 0.00 O ATOM 501 CB THR A 32 -2.307 -10.545 -3.398 1.00 0.00 C ATOM 502 OG1 THR A 32 -1.292 -10.234 -2.461 1.00 0.00 O ATOM 503 CG2 THR A 32 -2.386 -9.401 -4.419 1.00 0.00 C ATOM 0 H THR A 32 -3.752 -8.896 -2.018 1.00 0.00 H new ATOM 0 HA THR A 32 -4.269 -11.404 -3.375 1.00 0.00 H new ATOM 0 HB THR A 32 -2.077 -11.450 -3.959 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.682 -9.746 -1.706 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.406 -9.250 -4.873 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.109 -9.654 -5.194 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.698 -8.486 -3.916 1.00 0.00 H new ATOM 511 N ARG A 33 -3.428 -11.277 -0.266 1.00 0.00 N ATOM 512 CA ARG A 33 -3.348 -12.028 0.988 1.00 0.00 C ATOM 513 C ARG A 33 -4.354 -13.185 1.089 1.00 0.00 C ATOM 514 O ARG A 33 -3.933 -14.289 1.425 1.00 0.00 O ATOM 515 CB ARG A 33 -3.466 -11.063 2.177 1.00 0.00 C ATOM 516 CG ARG A 33 -2.389 -11.296 3.237 1.00 0.00 C ATOM 517 CD ARG A 33 -2.921 -12.034 4.476 1.00 0.00 C ATOM 518 NE ARG A 33 -3.084 -11.104 5.611 1.00 0.00 N ATOM 519 CZ ARG A 33 -2.104 -10.620 6.365 1.00 0.00 C ATOM 520 NH1 ARG A 33 -0.857 -11.010 6.195 1.00 0.00 N ATOM 521 NH2 ARG A 33 -2.338 -9.731 7.295 1.00 0.00 N ATOM 0 H ARG A 33 -3.532 -10.273 -0.116 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.371 -12.511 1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.397 -10.037 1.815 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.449 -11.175 2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.574 -11.872 2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.973 -10.336 3.543 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.878 -12.502 4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.234 -12.834 4.751 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.034 -10.807 5.836 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.631 -11.695 5.474 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.118 -10.627 6.784 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.288 -9.396 7.453 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.570 -9.373 7.863 1.00 0.00 H new ATOM 535 N PRO A 34 -5.655 -12.985 0.787 1.00 0.00 N ATOM 536 CA PRO A 34 -6.641 -14.055 0.767 1.00 0.00 C ATOM 537 C PRO A 34 -6.560 -14.971 -0.456 1.00 0.00 C ATOM 538 O PRO A 34 -7.350 -15.909 -0.521 1.00 0.00 O ATOM 539 CB PRO A 34 -8.010 -13.361 0.865 1.00 0.00 C ATOM 540 CG PRO A 34 -7.792 -11.939 0.348 1.00 0.00 C ATOM 541 CD PRO A 34 -6.284 -11.720 0.458 1.00 0.00 C ATOM 0 HA PRO A 34 -6.457 -14.733 1.600 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.757 -13.884 0.268 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.372 -13.352 1.893 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.134 -11.834 -0.681 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.343 -11.211 0.943 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.888 -11.334 -0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.065 -10.978 1.225 1.00 0.00 H new ATOM 549 N ARG A 35 -5.623 -14.714 -1.391 1.00 0.00 N ATOM 550 CA ARG A 35 -5.336 -15.429 -2.658 1.00 0.00 C ATOM 551 C ARG A 35 -4.530 -14.604 -3.662 1.00 0.00 C ATOM 552 O ARG A 35 -3.365 -14.894 -3.903 1.00 0.00 O ATOM 553 CB ARG A 35 -6.621 -15.943 -3.333 1.00 0.00 C ATOM 554 CG ARG A 35 -6.843 -17.427 -3.044 1.00 0.00 C ATOM 555 CD ARG A 35 -8.320 -17.733 -3.260 1.00 0.00 C ATOM 556 NE ARG A 35 -8.560 -19.178 -3.234 1.00 0.00 N ATOM 557 CZ ARG A 35 -9.531 -19.820 -3.866 1.00 0.00 C ATOM 558 NH1 ARG A 35 -10.465 -19.179 -4.525 1.00 0.00 N ATOM 559 NH2 ARG A 35 -9.577 -21.128 -3.852 1.00 0.00 N ATOM 0 H ARG A 35 -4.986 -13.927 -1.270 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.719 -16.277 -2.362 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.476 -15.369 -2.977 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.557 -15.785 -4.410 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.227 -18.040 -3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.550 -17.664 -2.021 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.914 -17.247 -2.486 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.645 -17.323 -4.216 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.919 -19.743 -2.677 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.456 -18.160 -4.560 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.201 -19.699 -5.003 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.863 -21.658 -3.353 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.327 -21.617 -4.340 1.00 0.00 H new ATOM 573 N TYR A 36 -5.207 -13.645 -4.313 1.00 0.00 N ATOM 574 CA TYR A 36 -4.675 -12.853 -5.428 1.00 0.00 C ATOM 575 C TYR A 36 -5.557 -11.621 -5.705 1.00 0.00 C ATOM 576 O TYR A 36 -5.070 -10.512 -5.823 1.00 0.00 O ATOM 577 CB TYR A 36 -4.526 -13.727 -6.688 1.00 0.00 C ATOM 578 CG TYR A 36 -3.206 -13.544 -7.417 1.00 0.00 C ATOM 579 CD1 TYR A 36 -1.988 -13.647 -6.715 1.00 0.00 C ATOM 580 CD2 TYR A 36 -3.185 -13.304 -8.806 1.00 0.00 C ATOM 581 CE1 TYR A 36 -0.757 -13.471 -7.384 1.00 0.00 C ATOM 582 CE2 TYR A 36 -1.961 -13.134 -9.486 1.00 0.00 C ATOM 583 CZ TYR A 36 -0.749 -13.195 -8.768 1.00 0.00 C ATOM 584 OH TYR A 36 0.444 -12.979 -9.399 1.00 0.00 O ATOM 0 H TYR A 36 -6.165 -13.394 -4.070 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.686 -12.491 -5.147 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -4.630 -14.774 -6.405 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.342 -13.499 -7.374 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.996 -13.862 -5.657 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.114 -13.250 -9.354 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.173 -13.547 -6.840 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.952 -12.958 -10.552 1.00 0.00 H new ATOM 0 HH TYR A 36 0.284 -12.803 -10.350 1.00 0.00 H new HETATM 594 N NH2 A 37 -6.872 -11.763 -5.774 1.00 0.00 N TER 597 NH2 A 37