USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 338 hydrogens (18 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 12 DPN H : A 12 DPN N : A 11 THR C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 96:sc= 0.384 USER MOD Single : A 13 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.039) USER MOD Single : A 21 MET CE :methyl -164:sc= -0.417 (180deg=-1.25) USER MOD Single : A 26 GLN : amide:sc= -0.0911 K(o=-0.091,f=-0.65) USER MOD Single : A 29 GLN : amide:sc= -0.697 K(o=-0.7,f=-4.2!) USER MOD Single : A 30 GLN : amide:sc= -0.267 K(o=-0.27,f=-0.93) USER MOD Single : A 32 HIS : no HD1:sc= -0.344 X(o=-0.34,f=-0.16) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -22.219 17.096 -19.968 0.00 7.76 N ATOM 2 CA SER A 1 -22.685 16.053 -20.886 0.00 7.48 C ATOM 3 C SER A 1 -21.494 15.415 -21.585 0.00 6.47 C ATOM 4 O SER A 1 -21.067 14.348 -21.160 0.00 6.67 O ATOM 5 CB SER A 1 -23.741 16.629 -21.822 0.00 8.41 C ATOM 6 OG SER A 1 -24.852 16.960 -21.017 0.00 9.52 O ATOM 0 H1 SER A 1 -23.036 17.530 -19.492 0.00 7.76 H new ATOM 0 H2 SER A 1 -21.587 16.676 -19.257 0.00 7.76 H new ATOM 0 H3 SER A 1 -21.703 17.824 -20.503 0.00 7.76 H new ATOM 0 HA SER A 1 -23.177 15.244 -20.346 0.00 7.48 H new ATOM 0 HB2 SER A 1 -23.361 17.510 -22.340 0.00 8.41 H new ATOM 0 HB3 SER A 1 -24.018 15.904 -22.587 0.00 8.41 H new ATOM 0 HG SER A 1 -25.561 17.338 -21.578 0.00 9.52 H new ATOM 14 N GLU A 2 -20.905 16.070 -22.582 0.00 5.91 N ATOM 15 CA GLU A 2 -19.708 15.590 -23.249 0.00 5.33 C ATOM 16 C GLU A 2 -18.529 16.432 -22.767 0.00 4.36 C ATOM 17 O GLU A 2 -18.546 17.651 -22.886 0.00 4.56 O ATOM 18 CB GLU A 2 -19.877 15.615 -24.780 0.00 6.24 C ATOM 19 CG GLU A 2 -20.426 16.915 -25.399 0.00 7.27 C ATOM 20 CD GLU A 2 -21.956 16.971 -25.400 0.00 8.17 C ATOM 21 OE1 GLU A 2 -22.519 17.400 -24.366 0.00 8.40 O ATOM 22 OE2 GLU A 2 -22.551 16.571 -26.423 0.00 9.01 O ATOM 0 H GLU A 2 -21.252 16.956 -22.949 0.00 5.91 H new ATOM 0 HA GLU A 2 -19.520 14.547 -22.995 0.00 5.33 H new ATOM 0 HB2 GLU A 2 -18.907 15.407 -25.232 0.00 6.24 H new ATOM 0 HB3 GLU A 2 -20.541 14.798 -25.061 0.00 6.24 H new ATOM 0 HG2 GLU A 2 -20.036 17.769 -24.845 0.00 7.27 H new ATOM 0 HG3 GLU A 2 -20.063 17.006 -26.423 0.00 7.27 H new ATOM 29 N GLU A 3 -17.520 15.784 -22.186 0.00 3.87 N ATOM 30 CA GLU A 3 -16.291 16.410 -21.721 0.00 3.37 C ATOM 31 C GLU A 3 -15.175 15.388 -21.939 0.00 3.01 C ATOM 32 O GLU A 3 -15.454 14.187 -21.970 0.00 2.99 O ATOM 33 CB GLU A 3 -16.408 16.770 -20.227 0.00 3.85 C ATOM 34 CG GLU A 3 -17.288 17.998 -19.942 0.00 4.57 C ATOM 35 CD GLU A 3 -16.761 19.293 -20.570 0.00 5.57 C ATOM 36 OE1 GLU A 3 -15.612 19.279 -21.068 0.00 6.06 O ATOM 37 OE2 GLU A 3 -17.504 20.298 -20.498 0.00 6.52 O ATOM 0 H GLU A 3 -17.540 14.777 -22.023 0.00 3.87 H new ATOM 0 HA GLU A 3 -16.088 17.334 -22.263 0.00 3.37 H new ATOM 0 HB2 GLU A 3 -16.814 15.913 -19.689 0.00 3.85 H new ATOM 0 HB3 GLU A 3 -15.410 16.952 -19.829 0.00 3.85 H new ATOM 0 HG2 GLU A 3 -18.294 17.807 -20.315 0.00 4.57 H new ATOM 0 HG3 GLU A 3 -17.368 18.134 -18.864 0.00 4.57 H new ATOM 44 N PRO A 4 -13.919 15.821 -22.104 0.00 2.83 N ATOM 45 CA PRO A 4 -12.794 14.910 -22.214 0.00 2.57 C ATOM 46 C PRO A 4 -12.537 14.262 -20.851 0.00 2.17 C ATOM 47 O PRO A 4 -13.067 14.718 -19.837 0.00 2.16 O ATOM 48 CB PRO A 4 -11.627 15.784 -22.681 0.00 2.65 C ATOM 49 CG PRO A 4 -11.952 17.160 -22.102 0.00 2.75 C ATOM 50 CD PRO A 4 -13.479 17.204 -22.091 0.00 2.95 C ATOM 0 HA PRO A 4 -12.958 14.090 -22.913 0.00 2.57 H new ATOM 0 HB2 PRO A 4 -10.673 15.409 -22.311 0.00 2.65 H new ATOM 0 HB3 PRO A 4 -11.558 15.813 -23.768 0.00 2.65 H new ATOM 0 HG2 PRO A 4 -11.542 17.278 -21.099 0.00 2.75 H new ATOM 0 HG3 PRO A 4 -11.534 17.960 -22.714 0.00 2.75 H new ATOM 0 HD2 PRO A 4 -13.848 17.723 -21.206 0.00 2.95 H new ATOM 0 HD3 PRO A 4 -13.860 17.743 -22.958 0.00 2.95 H new ATOM 58 N PRO A 5 -11.714 13.206 -20.792 0.00 1.94 N ATOM 59 CA PRO A 5 -11.421 12.487 -19.561 0.00 1.62 C ATOM 60 C PRO A 5 -10.428 13.246 -18.688 0.00 1.31 C ATOM 61 O PRO A 5 -9.342 12.756 -18.407 0.00 1.19 O ATOM 62 CB PRO A 5 -10.887 11.127 -20.036 0.00 1.72 C ATOM 63 CG PRO A 5 -10.194 11.471 -21.353 0.00 1.97 C ATOM 64 CD PRO A 5 -11.115 12.539 -21.937 0.00 2.14 C ATOM 0 HA PRO A 5 -12.296 12.370 -18.922 0.00 1.62 H new ATOM 0 HB2 PRO A 5 -10.193 10.692 -19.316 0.00 1.72 H new ATOM 0 HB3 PRO A 5 -11.691 10.405 -20.180 0.00 1.72 H new ATOM 0 HG2 PRO A 5 -9.184 11.848 -21.194 0.00 1.97 H new ATOM 0 HG3 PRO A 5 -10.111 10.603 -22.008 0.00 1.97 H new ATOM 0 HD2 PRO A 5 -10.557 13.244 -22.554 0.00 2.14 H new ATOM 0 HD3 PRO A 5 -11.878 12.093 -22.574 0.00 2.14 H new ATOM 72 N ILE A 6 -10.800 14.427 -18.196 1.00 1.31 N ATOM 73 CA ILE A 6 -9.880 15.263 -17.450 1.00 1.19 C ATOM 74 C ILE A 6 -9.703 14.698 -16.046 1.00 0.99 C ATOM 75 O ILE A 6 -8.594 14.553 -15.544 1.00 0.84 O ATOM 76 CB ILE A 6 -10.341 16.736 -17.533 1.00 1.47 C ATOM 77 CG1 ILE A 6 -9.167 17.729 -17.564 1.00 1.62 C ATOM 78 CG2 ILE A 6 -11.374 17.128 -16.466 1.00 1.63 C ATOM 79 CD1 ILE A 6 -8.163 17.569 -16.423 1.00 1.69 C ATOM 0 H ILE A 6 -11.735 14.821 -18.304 1.00 1.31 H new ATOM 0 HA ILE A 6 -8.880 15.256 -17.883 1.00 1.19 H new ATOM 0 HB ILE A 6 -10.854 16.805 -18.492 1.00 1.47 H new ATOM 0 HG12 ILE A 6 -8.640 17.617 -18.512 1.00 1.62 H new ATOM 0 HG13 ILE A 6 -9.566 18.743 -17.539 1.00 1.62 H new ATOM 0 HG21 ILE A 6 -11.647 18.176 -16.591 1.00 1.63 H new ATOM 0 HG22 ILE A 6 -12.263 16.506 -16.574 1.00 1.63 H new ATOM 0 HG23 ILE A 6 -10.947 16.980 -15.474 1.00 1.63 H new ATOM 0 HD11 ILE A 6 -7.372 18.311 -16.528 1.00 1.69 H new ATOM 0 HD12 ILE A 6 -8.670 17.712 -15.469 1.00 1.69 H new ATOM 0 HD13 ILE A 6 -7.730 16.569 -16.457 1.00 1.69 H new ATOM 91 N SER A 7 -10.806 14.295 -15.427 1.00 1.15 N ATOM 92 CA SER A 7 -10.815 13.733 -14.100 1.00 1.24 C ATOM 93 C SER A 7 -10.230 12.332 -14.051 1.00 1.09 C ATOM 94 O SER A 7 -9.988 11.821 -12.965 1.00 1.34 O ATOM 95 CB SER A 7 -12.257 13.734 -13.592 1.00 1.61 C ATOM 96 OG SER A 7 -12.545 14.948 -12.934 1.00 1.86 O ATOM 0 H SER A 7 -11.733 14.355 -15.849 1.00 1.15 H new ATOM 0 HA SER A 7 -10.180 14.345 -13.460 1.00 1.24 H new ATOM 0 HB2 SER A 7 -12.944 13.594 -14.427 1.00 1.61 H new ATOM 0 HB3 SER A 7 -12.410 12.898 -12.910 1.00 1.61 H new ATOM 0 HG SER A 7 -13.472 14.936 -12.616 1.00 1.86 H new ATOM 102 N LEU A 8 -10.000 11.709 -15.203 1.00 0.93 N ATOM 103 CA LEU A 8 -9.445 10.372 -15.274 1.00 0.95 C ATOM 104 C LEU A 8 -7.958 10.468 -15.613 1.00 0.74 C ATOM 105 O LEU A 8 -7.137 9.785 -15.007 1.00 0.76 O ATOM 106 CB LEU A 8 -10.286 9.558 -16.264 1.00 1.31 C ATOM 107 CG LEU A 8 -9.739 8.146 -16.523 1.00 1.34 C ATOM 108 CD1 LEU A 8 -10.891 7.141 -16.596 1.00 1.80 C ATOM 109 CD2 LEU A 8 -8.988 8.105 -17.856 1.00 2.50 C ATOM 0 H LEU A 8 -10.196 12.124 -16.114 1.00 0.93 H new ATOM 0 HA LEU A 8 -9.493 9.844 -14.322 1.00 0.95 H new ATOM 0 HB2 LEU A 8 -11.304 9.479 -15.883 1.00 1.31 H new ATOM 0 HB3 LEU A 8 -10.340 10.097 -17.210 1.00 1.31 H new ATOM 0 HG LEU A 8 -9.065 7.889 -15.706 1.00 1.34 H new ATOM 0 HD11 LEU A 8 -10.492 6.143 -16.780 1.00 1.80 H new ATOM 0 HD12 LEU A 8 -11.438 7.145 -15.653 1.00 1.80 H new ATOM 0 HD13 LEU A 8 -11.564 7.418 -17.407 1.00 1.80 H new ATOM 0 HD21 LEU A 8 -8.606 7.099 -18.027 1.00 2.50 H new ATOM 0 HD22 LEU A 8 -9.666 8.378 -18.664 1.00 2.50 H new ATOM 0 HD23 LEU A 8 -8.156 8.809 -17.827 1.00 2.50 H new ATOM 121 N ASP A 9 -7.598 11.369 -16.525 1.00 0.72 N ATOM 122 CA ASP A 9 -6.212 11.698 -16.828 1.00 0.80 C ATOM 123 C ASP A 9 -5.489 12.137 -15.558 1.00 0.60 C ATOM 124 O ASP A 9 -4.445 11.585 -15.216 1.00 0.71 O ATOM 125 CB ASP A 9 -6.160 12.795 -17.893 1.00 1.00 C ATOM 126 CG ASP A 9 -4.715 13.208 -18.153 1.00 1.75 C ATOM 127 OD1 ASP A 9 -4.056 12.493 -18.938 1.00 2.44 O ATOM 128 OD2 ASP A 9 -4.294 14.222 -17.555 1.00 3.15 O ATOM 0 H ASP A 9 -8.272 11.896 -17.080 1.00 0.72 H new ATOM 0 HA ASP A 9 -5.708 10.814 -17.219 1.00 0.80 H new ATOM 0 HB2 ASP A 9 -6.616 12.437 -18.816 1.00 1.00 H new ATOM 0 HB3 ASP A 9 -6.739 13.658 -17.565 1.00 1.00 H new ATOM 133 N LEU A 10 -6.067 13.088 -14.813 1.00 0.44 N ATOM 134 CA LEU A 10 -5.438 13.553 -13.584 1.00 0.53 C ATOM 135 C LEU A 10 -5.328 12.414 -12.575 1.00 0.56 C ATOM 136 O LEU A 10 -4.320 12.306 -11.876 1.00 0.88 O ATOM 137 CB LEU A 10 -6.182 14.763 -12.999 1.00 0.64 C ATOM 138 CG LEU A 10 -5.380 16.070 -13.093 1.00 1.40 C ATOM 139 CD1 LEU A 10 -4.120 16.025 -12.222 1.00 2.65 C ATOM 140 CD2 LEU A 10 -5.007 16.432 -14.533 1.00 3.17 C ATOM 0 H LEU A 10 -6.953 13.540 -15.039 1.00 0.44 H new ATOM 0 HA LEU A 10 -4.428 13.886 -13.822 1.00 0.53 H new ATOM 0 HB2 LEU A 10 -7.129 14.887 -13.524 1.00 0.64 H new ATOM 0 HB3 LEU A 10 -6.420 14.565 -11.954 1.00 0.64 H new ATOM 0 HG LEU A 10 -6.040 16.851 -12.716 1.00 1.40 H new ATOM 0 HD11 LEU A 10 -3.580 16.967 -12.315 1.00 2.65 H new ATOM 0 HD12 LEU A 10 -4.403 15.870 -11.181 1.00 2.65 H new ATOM 0 HD13 LEU A 10 -3.480 15.206 -12.550 1.00 2.65 H new ATOM 0 HD21 LEU A 10 -4.442 17.364 -14.539 1.00 3.17 H new ATOM 0 HD22 LEU A 10 -4.399 15.636 -14.962 1.00 3.17 H new ATOM 0 HD23 LEU A 10 -5.915 16.554 -15.124 1.00 3.17 H new ATOM 152 N THR A 11 -6.336 11.538 -12.508 1.00 0.40 N ATOM 153 CA THR A 11 -6.246 10.341 -11.689 1.00 0.46 C ATOM 154 C THR A 11 -4.999 9.528 -12.035 1.00 0.46 C ATOM 155 O THR A 11 -4.396 8.963 -11.131 1.00 0.51 O ATOM 156 CB THR A 11 -7.549 9.533 -11.755 1.00 0.53 C ATOM 157 OG1 THR A 11 -8.500 10.162 -10.927 1.00 0.66 O ATOM 158 CG2 THR A 11 -7.407 8.083 -11.287 1.00 0.74 C ATOM 0 H THR A 11 -7.217 11.641 -13.012 1.00 0.40 H new ATOM 0 HA THR A 11 -6.127 10.635 -10.646 1.00 0.46 H new ATOM 0 HB THR A 11 -7.848 9.505 -12.803 1.00 0.53 H new ATOM 0 HG1 THR A 11 -9.068 10.749 -11.468 1.00 0.66 H new ATOM 0 HG21 THR A 11 -8.371 7.580 -11.364 1.00 0.74 H new ATOM 0 HG22 THR A 11 -6.678 7.568 -11.913 1.00 0.74 H new ATOM 0 HG23 THR A 11 -7.071 8.067 -10.250 1.00 0.74 H new HETATM 166 N DPN A 12 -4.569 9.497 -13.297 1.00 0.45 N HETATM 167 CA DPN A 12 -3.273 8.965 -13.713 1.00 0.53 C HETATM 168 C DPN A 12 -2.140 9.392 -12.773 1.00 0.49 C HETATM 169 O DPN A 12 -1.390 8.556 -12.269 1.00 0.56 O HETATM 170 CB DPN A 12 -3.337 7.437 -13.822 1.00 0.67 C HETATM 171 CG DPN A 12 -4.582 6.881 -14.473 1.00 0.60 C HETATM 172 CD1 DPN A 12 -5.333 5.886 -13.818 1.00 1.93 C HETATM 173 CD2 DPN A 12 -4.996 7.365 -15.725 1.00 2.04 C HETATM 174 CE1 DPN A 12 -6.501 5.380 -14.413 1.00 2.15 C HETATM 175 CE2 DPN A 12 -6.156 6.851 -16.322 1.00 2.18 C HETATM 176 CZ DPN A 12 -6.912 5.864 -15.667 1.00 1.36 C HETATM 0 HZ DPN A 12 -7.817 5.474 -16.132 1.00 1.36 H new HETATM 0 HE2 DPN A 12 -6.473 7.219 -17.298 1.00 2.18 H new HETATM 0 HE1 DPN A 12 -7.087 4.615 -13.904 1.00 2.15 H new HETATM 0 HD2 DPN A 12 -4.417 8.138 -16.231 1.00 2.04 H new HETATM 0 HD1 DPN A 12 -5.008 5.508 -12.849 1.00 1.93 H new HETATM 0 HB3 DPN A 12 -2.470 7.094 -14.386 1.00 0.67 H new HETATM 0 HB2 DPN A 12 -3.253 7.015 -12.820 1.00 0.67 H new HETATM 0 HA DPN A 12 -3.048 9.385 -14.694 1.00 0.53 H new HETATM 0 H2 DPN A 12 -5.406 9.285 -13.840 1.00 0.45 H new ATOM 186 N HIS A 13 -1.997 10.690 -12.512 1.00 0.41 N ATOM 187 CA HIS A 13 -0.950 11.139 -11.603 1.00 0.38 C ATOM 188 C HIS A 13 -1.256 10.665 -10.178 1.00 0.32 C ATOM 189 O HIS A 13 -0.377 10.187 -9.463 1.00 0.36 O ATOM 190 CB HIS A 13 -0.774 12.666 -11.686 1.00 0.44 C ATOM 191 CG HIS A 13 0.670 13.102 -11.774 1.00 0.78 C ATOM 192 ND1 HIS A 13 1.146 14.149 -12.534 1.00 1.90 N ATOM 193 CD2 HIS A 13 1.745 12.515 -11.159 1.00 1.72 C ATOM 194 CE1 HIS A 13 2.481 14.186 -12.381 1.00 1.93 C ATOM 195 NE2 HIS A 13 2.891 13.211 -11.555 1.00 1.79 N ATOM 0 H HIS A 13 -2.577 11.431 -12.906 1.00 0.41 H new ATOM 0 HA HIS A 13 0.000 10.696 -11.901 1.00 0.38 H new ATOM 0 HB2 HIS A 13 -1.312 13.039 -12.558 1.00 0.44 H new ATOM 0 HB3 HIS A 13 -1.231 13.125 -10.809 1.00 0.44 H new ATOM 0 HD2 HIS A 13 1.713 11.668 -10.490 1.00 1.72 H new ATOM 0 HE1 HIS A 13 3.134 14.902 -12.857 1.00 1.93 H new ATOM 0 HE2 HIS A 13 3.851 13.016 -11.271 1.00 1.79 H new ATOM 203 N LEU A 14 -2.521 10.775 -9.771 1.00 0.30 N ATOM 204 CA LEU A 14 -2.974 10.468 -8.422 1.00 0.33 C ATOM 205 C LEU A 14 -3.036 8.965 -8.159 1.00 0.32 C ATOM 206 O LEU A 14 -3.289 8.561 -7.029 1.00 0.38 O ATOM 207 CB LEU A 14 -4.350 11.098 -8.163 1.00 0.51 C ATOM 208 CG LEU A 14 -4.396 12.615 -8.409 1.00 1.76 C ATOM 209 CD1 LEU A 14 -5.847 13.098 -8.363 1.00 2.81 C ATOM 210 CD2 LEU A 14 -3.568 13.376 -7.372 1.00 2.70 C ATOM 0 H LEU A 14 -3.272 11.087 -10.386 1.00 0.30 H new ATOM 0 HA LEU A 14 -2.241 10.893 -7.736 1.00 0.33 H new ATOM 0 HB2 LEU A 14 -5.087 10.613 -8.803 1.00 0.51 H new ATOM 0 HB3 LEU A 14 -4.642 10.898 -7.132 1.00 0.51 H new ATOM 0 HG LEU A 14 -3.969 12.812 -9.392 1.00 1.76 H new ATOM 0 HD11 LEU A 14 -5.878 14.173 -8.538 1.00 2.81 H new ATOM 0 HD12 LEU A 14 -6.425 12.588 -9.134 1.00 2.81 H new ATOM 0 HD13 LEU A 14 -6.273 12.877 -7.385 1.00 2.81 H new ATOM 0 HD21 LEU A 14 -3.623 14.445 -7.576 1.00 2.70 H new ATOM 0 HD22 LEU A 14 -3.961 13.176 -6.375 1.00 2.70 H new ATOM 0 HD23 LEU A 14 -2.529 13.049 -7.425 1.00 2.70 H new HETATM 222 N AIB A 15 -2.768 8.119 -9.156 1.00 0.33 N HETATM 223 CA AIB A 15 -2.579 6.690 -8.972 1.00 0.38 C HETATM 224 C AIB A 15 -1.400 6.482 -8.026 1.00 0.31 C HETATM 225 O AIB A 15 -1.364 5.526 -7.262 1.00 0.31 O HETATM 226 CB1 AIB A 15 -2.267 6.017 -10.311 1.00 0.51 C HETATM 227 CB2 AIB A 15 -3.885 6.047 -8.475 1.00 0.49 C HETATM 0 H AIB A 15 -2.676 8.418 -10.127 1.00 0.33 H new HETATM 0 HB11 AIB A 15 -2.128 4.947 -10.157 1.00 0.51 H new HETATM 0 HB12 AIB A 15 -3.095 6.180 -11.002 1.00 0.51 H new HETATM 0 HB13 AIB A 15 -1.356 6.445 -10.730 1.00 0.51 H new HETATM 0 HB21 AIB A 15 -3.735 4.976 -8.340 1.00 0.49 H new HETATM 0 HB22 AIB A 15 -4.173 6.496 -7.524 1.00 0.49 H new HETATM 0 HB23 AIB A 15 -4.674 6.213 -9.208 1.00 0.49 H new ATOM 235 N ARG A 16 -0.401 7.368 -8.052 1.00 0.31 N ATOM 236 CA ARG A 16 0.723 7.188 -7.148 1.00 0.32 C ATOM 237 C ARG A 16 0.335 7.495 -5.699 1.00 0.36 C ATOM 238 O ARG A 16 1.109 7.242 -4.787 1.00 0.70 O ATOM 239 CB ARG A 16 1.957 7.958 -7.629 1.00 0.44 C ATOM 240 CG ARG A 16 2.864 7.067 -8.494 1.00 0.62 C ATOM 241 CD ARG A 16 2.130 6.381 -9.652 1.00 0.59 C ATOM 242 NE ARG A 16 3.084 5.760 -10.585 1.00 0.88 N ATOM 243 CZ ARG A 16 2.773 4.929 -11.587 1.00 1.38 C ATOM 244 NH1 ARG A 16 1.509 4.550 -11.778 1.00 2.20 N ATOM 245 NH2 ARG A 16 3.728 4.488 -12.409 1.00 1.65 N ATOM 0 H ARG A 16 -0.351 8.183 -8.664 1.00 0.31 H new ATOM 0 HA ARG A 16 1.005 6.135 -7.161 1.00 0.32 H new ATOM 0 HB2 ARG A 16 1.644 8.830 -8.203 1.00 0.44 H new ATOM 0 HB3 ARG A 16 2.517 8.327 -6.770 1.00 0.44 H new ATOM 0 HG2 ARG A 16 3.675 7.673 -8.898 1.00 0.62 H new ATOM 0 HG3 ARG A 16 3.319 6.305 -7.862 1.00 0.62 H new ATOM 0 HD2 ARG A 16 1.453 5.622 -9.260 1.00 0.59 H new ATOM 0 HD3 ARG A 16 1.518 7.110 -10.183 1.00 0.59 H new ATOM 0 HE ARG A 16 4.071 5.983 -10.456 1.00 0.88 H new ATOM 0 HH11 ARG A 16 0.775 4.894 -11.159 1.00 2.20 H new ATOM 0 HH12 ARG A 16 1.277 3.917 -12.543 1.00 2.20 H new ATOM 0 HH21 ARG A 16 4.695 4.784 -12.273 1.00 1.65 H new ATOM 0 HH22 ARG A 16 3.491 3.855 -13.173 1.00 1.65 H new ATOM 259 N GLU A 17 -0.883 7.968 -5.449 1.00 0.27 N ATOM 260 CA GLU A 17 -1.486 7.958 -4.149 1.00 0.36 C ATOM 261 C GLU A 17 -2.310 6.674 -4.014 1.00 0.42 C ATOM 262 O GLU A 17 -1.996 5.801 -3.211 1.00 0.47 O ATOM 263 CB GLU A 17 -2.338 9.212 -4.007 1.00 0.61 C ATOM 264 CG GLU A 17 -1.621 10.321 -3.234 1.00 0.46 C ATOM 265 CD GLU A 17 -2.634 11.334 -2.709 1.00 1.74 C ATOM 266 OE1 GLU A 17 -3.053 12.196 -3.513 1.00 2.86 O ATOM 267 OE2 GLU A 17 -2.993 11.207 -1.517 1.00 2.67 O ATOM 0 H GLU A 17 -1.479 8.374 -6.170 1.00 0.27 H new ATOM 0 HA GLU A 17 -0.743 7.967 -3.352 1.00 0.36 H new ATOM 0 HB2 GLU A 17 -2.607 9.579 -4.997 1.00 0.61 H new ATOM 0 HB3 GLU A 17 -3.268 8.960 -3.497 1.00 0.61 H new ATOM 0 HG2 GLU A 17 -1.060 9.892 -2.404 1.00 0.46 H new ATOM 0 HG3 GLU A 17 -0.900 10.819 -3.882 1.00 0.46 H new ATOM 274 N VAL A 18 -3.358 6.491 -4.814 1.00 0.47 N ATOM 275 CA VAL A 18 -4.351 5.480 -4.443 1.00 0.59 C ATOM 276 C VAL A 18 -3.884 4.060 -4.772 1.00 0.58 C ATOM 277 O VAL A 18 -4.561 3.091 -4.438 1.00 0.70 O ATOM 278 CB VAL A 18 -5.717 5.802 -5.094 1.00 0.71 C ATOM 279 CG1 VAL A 18 -6.181 4.855 -6.216 1.00 0.77 C ATOM 280 CG2 VAL A 18 -6.808 5.774 -4.029 1.00 0.87 C ATOM 0 H VAL A 18 -3.540 6.999 -5.680 1.00 0.47 H new ATOM 0 HA VAL A 18 -4.473 5.516 -3.360 1.00 0.59 H new ATOM 0 HB VAL A 18 -5.561 6.781 -5.548 1.00 0.71 H new ATOM 0 HG11 VAL A 18 -7.150 5.184 -6.592 1.00 0.77 H new ATOM 0 HG12 VAL A 18 -5.453 4.868 -7.027 1.00 0.77 H new ATOM 0 HG13 VAL A 18 -6.269 3.842 -5.824 1.00 0.77 H new ATOM 0 HG21 VAL A 18 -7.770 6.001 -4.488 1.00 0.87 H new ATOM 0 HG22 VAL A 18 -6.847 4.784 -3.574 1.00 0.87 H new ATOM 0 HG23 VAL A 18 -6.587 6.517 -3.263 1.00 0.87 H new ATOM 290 N LEU A 19 -2.720 3.928 -5.401 1.00 0.48 N ATOM 291 CA LEU A 19 -2.107 2.682 -5.785 1.00 0.54 C ATOM 292 C LEU A 19 -0.744 2.557 -5.140 1.00 0.44 C ATOM 293 O LEU A 19 -0.470 1.518 -4.572 1.00 0.45 O ATOM 294 CB LEU A 19 -2.068 2.581 -7.309 1.00 0.61 C ATOM 295 CG LEU A 19 -1.876 1.143 -7.805 1.00 0.80 C ATOM 296 CD1 LEU A 19 -2.426 1.048 -9.229 1.00 1.17 C ATOM 297 CD2 LEU A 19 -0.401 0.723 -7.804 1.00 0.83 C ATOM 0 H LEU A 19 -2.157 4.737 -5.666 1.00 0.48 H new ATOM 0 HA LEU A 19 -2.697 1.839 -5.426 1.00 0.54 H new ATOM 0 HB2 LEU A 19 -2.995 2.981 -7.719 1.00 0.61 H new ATOM 0 HB3 LEU A 19 -1.257 3.203 -7.689 1.00 0.61 H new ATOM 0 HG LEU A 19 -2.407 0.473 -7.129 1.00 0.80 H new ATOM 0 HD11 LEU A 19 -2.299 0.031 -9.601 1.00 1.17 H new ATOM 0 HD12 LEU A 19 -3.485 1.304 -9.228 1.00 1.17 H new ATOM 0 HD13 LEU A 19 -1.886 1.741 -9.875 1.00 1.17 H new ATOM 0 HD21 LEU A 19 -0.314 -0.303 -8.163 1.00 0.83 H new ATOM 0 HD22 LEU A 19 0.166 1.385 -8.458 1.00 0.83 H new ATOM 0 HD23 LEU A 19 -0.005 0.787 -6.790 1.00 0.83 H new ATOM 309 N GLU A 20 0.120 3.568 -5.171 1.00 0.36 N ATOM 310 CA GLU A 20 1.409 3.452 -4.511 1.00 0.33 C ATOM 311 C GLU A 20 1.228 3.571 -3.002 1.00 0.25 C ATOM 312 O GLU A 20 1.777 2.769 -2.259 1.00 0.28 O ATOM 313 CB GLU A 20 2.389 4.510 -5.022 1.00 0.35 C ATOM 314 CG GLU A 20 3.809 3.968 -5.199 1.00 0.52 C ATOM 315 CD GLU A 20 3.897 3.070 -6.436 1.00 2.35 C ATOM 316 OE1 GLU A 20 3.626 3.591 -7.544 1.00 3.42 O ATOM 317 OE2 GLU A 20 4.210 1.874 -6.257 1.00 3.58 O ATOM 0 H GLU A 20 -0.047 4.459 -5.638 1.00 0.36 H new ATOM 0 HA GLU A 20 1.830 2.474 -4.743 1.00 0.33 H new ATOM 0 HB2 GLU A 20 2.032 4.899 -5.976 1.00 0.35 H new ATOM 0 HB3 GLU A 20 2.409 5.347 -4.324 1.00 0.35 H new ATOM 0 HG2 GLU A 20 4.510 4.797 -5.295 1.00 0.52 H new ATOM 0 HG3 GLU A 20 4.101 3.404 -4.313 1.00 0.52 H new ATOM 324 N MET A 21 0.451 4.551 -2.533 1.00 0.22 N ATOM 325 CA MET A 21 0.194 4.702 -1.106 1.00 0.26 C ATOM 326 C MET A 21 -0.617 3.515 -0.636 1.00 0.32 C ATOM 327 O MET A 21 -0.278 2.919 0.373 1.00 0.32 O ATOM 328 CB MET A 21 -0.570 5.984 -0.759 1.00 0.42 C ATOM 329 CG MET A 21 0.046 6.663 0.467 1.00 0.64 C ATOM 330 SD MET A 21 -0.997 7.873 1.337 1.00 2.51 S ATOM 331 CE MET A 21 -2.189 8.356 0.056 1.00 2.93 C ATOM 0 H MET A 21 -0.007 5.247 -3.121 1.00 0.22 H new ATOM 0 HA MET A 21 1.162 4.760 -0.608 1.00 0.26 H new ATOM 0 HB2 MET A 21 -0.550 6.667 -1.608 1.00 0.42 H new ATOM 0 HB3 MET A 21 -1.616 5.749 -0.564 1.00 0.42 H new ATOM 0 HG2 MET A 21 0.334 5.888 1.177 1.00 0.64 H new ATOM 0 HG3 MET A 21 0.962 7.165 0.155 1.00 0.64 H new ATOM 0 HE1 MET A 21 -2.691 9.276 0.355 1.00 2.93 H new ATOM 0 HE2 MET A 21 -1.665 8.518 -0.886 1.00 2.93 H new ATOM 0 HE3 MET A 21 -2.927 7.564 -0.071 1.00 2.93 H new ATOM 341 N ALA A 22 -1.697 3.175 -1.342 1.00 0.41 N ATOM 342 CA ALA A 22 -2.507 2.037 -0.914 1.00 0.51 C ATOM 343 C ALA A 22 -1.682 0.746 -0.885 1.00 0.47 C ATOM 344 O ALA A 22 -1.753 -0.029 0.065 1.00 0.49 O ATOM 345 CB ALA A 22 -3.726 1.871 -1.817 1.00 0.64 C ATOM 0 H ALA A 22 -2.022 3.652 -2.183 1.00 0.41 H new ATOM 0 HA ALA A 22 -2.851 2.239 0.100 1.00 0.51 H new ATOM 0 HB1 ALA A 22 -4.315 1.018 -1.480 1.00 0.64 H new ATOM 0 HB2 ALA A 22 -4.336 2.773 -1.774 1.00 0.64 H new ATOM 0 HB3 ALA A 22 -3.399 1.703 -2.843 1.00 0.64 H new ATOM 351 N ARG A 23 -0.898 0.487 -1.934 1.00 0.46 N ATOM 352 CA ARG A 23 -0.118 -0.737 -2.039 1.00 0.52 C ATOM 353 C ARG A 23 0.954 -0.754 -0.963 1.00 0.41 C ATOM 354 O ARG A 23 1.270 -1.821 -0.460 1.00 0.47 O ATOM 355 CB ARG A 23 0.504 -0.840 -3.434 1.00 0.61 C ATOM 356 CG ARG A 23 1.299 -2.114 -3.732 1.00 1.56 C ATOM 357 CD ARG A 23 0.492 -3.131 -4.553 1.00 1.58 C ATOM 358 NE ARG A 23 1.362 -3.901 -5.456 1.00 1.96 N ATOM 359 CZ ARG A 23 2.042 -5.013 -5.155 1.00 2.93 C ATOM 360 NH1 ARG A 23 1.996 -5.518 -3.923 1.00 4.05 N ATOM 361 NH2 ARG A 23 2.771 -5.618 -6.095 1.00 3.62 N ATOM 0 H ARG A 23 -0.790 1.119 -2.727 1.00 0.46 H new ATOM 0 HA ARG A 23 -0.769 -1.599 -1.891 1.00 0.52 H new ATOM 0 HB2 ARG A 23 -0.294 -0.755 -4.171 1.00 0.61 H new ATOM 0 HB3 ARG A 23 1.163 0.016 -3.578 1.00 0.61 H new ATOM 0 HG2 ARG A 23 2.208 -1.853 -4.274 1.00 1.56 H new ATOM 0 HG3 ARG A 23 1.609 -2.573 -2.793 1.00 1.56 H new ATOM 0 HD2 ARG A 23 -0.031 -3.811 -3.881 1.00 1.58 H new ATOM 0 HD3 ARG A 23 -0.269 -2.610 -5.134 1.00 1.58 H new ATOM 0 HE ARG A 23 1.456 -3.551 -6.409 1.00 1.96 H new ATOM 0 HH11 ARG A 23 1.440 -5.056 -3.203 1.00 4.05 H new ATOM 0 HH12 ARG A 23 2.517 -6.366 -3.700 1.00 4.05 H new ATOM 0 HH21 ARG A 23 2.808 -5.232 -7.039 1.00 3.62 H new ATOM 0 HH22 ARG A 23 3.291 -6.466 -5.870 1.00 3.62 H new ATOM 375 N ALA A 24 1.532 0.399 -0.637 1.00 0.28 N ATOM 376 CA ALA A 24 2.569 0.534 0.364 1.00 0.25 C ATOM 377 C ALA A 24 2.013 0.272 1.752 1.00 0.20 C ATOM 378 O ALA A 24 2.597 -0.502 2.491 1.00 0.23 O ATOM 379 CB ALA A 24 3.193 1.928 0.306 1.00 0.29 C ATOM 0 H ALA A 24 1.281 1.284 -1.077 1.00 0.28 H new ATOM 0 HA ALA A 24 3.341 -0.206 0.152 1.00 0.25 H new ATOM 0 HB1 ALA A 24 3.970 2.011 1.066 1.00 0.29 H new ATOM 0 HB2 ALA A 24 3.630 2.090 -0.679 1.00 0.29 H new ATOM 0 HB3 ALA A 24 2.424 2.679 0.490 1.00 0.29 H new ATOM 385 N GLU A 25 0.903 0.908 2.120 1.00 0.23 N ATOM 386 CA GLU A 25 0.246 0.736 3.407 1.00 0.32 C ATOM 387 C GLU A 25 -0.162 -0.719 3.559 1.00 0.33 C ATOM 388 O GLU A 25 -0.031 -1.282 4.632 1.00 0.38 O ATOM 389 CB GLU A 25 -0.939 1.702 3.531 1.00 0.45 C ATOM 390 CG GLU A 25 -1.538 1.750 4.949 1.00 0.60 C ATOM 391 CD GLU A 25 -2.424 0.551 5.317 1.00 2.43 C ATOM 392 OE1 GLU A 25 -3.045 -0.017 4.390 1.00 3.68 O ATOM 393 OE2 GLU A 25 -2.495 0.241 6.528 1.00 3.45 O ATOM 0 H GLU A 25 0.426 1.574 1.513 1.00 0.23 H new ATOM 0 HA GLU A 25 0.929 0.979 4.221 1.00 0.32 H new ATOM 0 HB2 GLU A 25 -0.614 2.703 3.247 1.00 0.45 H new ATOM 0 HB3 GLU A 25 -1.716 1.406 2.826 1.00 0.45 H new ATOM 0 HG2 GLU A 25 -0.723 1.816 5.670 1.00 0.60 H new ATOM 0 HG3 GLU A 25 -2.126 2.662 5.049 1.00 0.60 H new ATOM 400 N GLN A 26 -0.576 -1.364 2.476 1.00 0.36 N ATOM 401 CA GLN A 26 -0.874 -2.776 2.473 1.00 0.46 C ATOM 402 C GLN A 26 0.399 -3.581 2.675 1.00 0.39 C ATOM 403 O GLN A 26 0.423 -4.477 3.513 1.00 0.41 O ATOM 404 CB GLN A 26 -1.638 -3.145 1.198 1.00 0.60 C ATOM 405 CG GLN A 26 -1.905 -4.650 1.044 1.00 0.74 C ATOM 406 CD GLN A 26 -1.010 -5.290 -0.015 1.00 2.38 C ATOM 407 OE1 GLN A 26 0.049 -5.827 0.276 1.00 3.95 O ATOM 408 NE2 GLN A 26 -1.428 -5.259 -1.276 1.00 3.11 N ATOM 0 H GLN A 26 -0.713 -0.912 1.572 1.00 0.36 H new ATOM 0 HA GLN A 26 -1.528 -3.025 3.309 1.00 0.46 H new ATOM 0 HB2 GLN A 26 -2.590 -2.615 1.191 1.00 0.60 H new ATOM 0 HB3 GLN A 26 -1.072 -2.796 0.334 1.00 0.60 H new ATOM 0 HG2 GLN A 26 -1.743 -5.146 2.001 1.00 0.74 H new ATOM 0 HG3 GLN A 26 -2.950 -4.806 0.777 1.00 0.74 H new ATOM 0 HE21 GLN A 26 -2.313 -4.809 -1.509 1.00 3.11 H new ATOM 0 HE22 GLN A 26 -0.864 -5.686 -2.011 1.00 3.11 H new ATOM 417 N LEU A 27 1.478 -3.262 1.960 1.00 0.35 N ATOM 418 CA LEU A 27 2.711 -4.008 2.123 1.00 0.39 C ATOM 419 C LEU A 27 3.280 -3.761 3.513 1.00 0.29 C ATOM 420 O LEU A 27 4.015 -4.592 4.019 1.00 0.34 O ATOM 421 CB LEU A 27 3.762 -3.634 1.059 1.00 0.52 C ATOM 422 CG LEU A 27 4.097 -4.831 0.157 1.00 0.81 C ATOM 423 CD1 LEU A 27 3.168 -4.863 -1.055 1.00 0.89 C ATOM 424 CD2 LEU A 27 5.544 -4.754 -0.336 1.00 1.13 C ATOM 0 H LEU A 27 1.518 -2.506 1.277 1.00 0.35 H new ATOM 0 HA LEU A 27 2.475 -5.065 1.996 1.00 0.39 H new ATOM 0 HB2 LEU A 27 3.388 -2.811 0.450 1.00 0.52 H new ATOM 0 HB3 LEU A 27 4.669 -3.281 1.550 1.00 0.52 H new ATOM 0 HG LEU A 27 3.964 -5.737 0.749 1.00 0.81 H new ATOM 0 HD11 LEU A 27 3.419 -5.717 -1.684 1.00 0.89 H new ATOM 0 HD12 LEU A 27 2.135 -4.951 -0.719 1.00 0.89 H new ATOM 0 HD13 LEU A 27 3.286 -3.944 -1.628 1.00 0.89 H new ATOM 0 HD21 LEU A 27 5.758 -5.612 -0.973 1.00 1.13 H new ATOM 0 HD22 LEU A 27 5.686 -3.835 -0.905 1.00 1.13 H new ATOM 0 HD23 LEU A 27 6.220 -4.759 0.519 1.00 1.13 H new ATOM 436 N ALA A 28 2.989 -2.614 4.121 1.00 0.22 N ATOM 437 CA ALA A 28 3.652 -2.159 5.328 1.00 0.26 C ATOM 438 C ALA A 28 2.956 -2.802 6.510 1.00 0.25 C ATOM 439 O ALA A 28 3.580 -3.442 7.353 1.00 0.26 O ATOM 440 CB ALA A 28 3.595 -0.631 5.421 1.00 0.32 C ATOM 0 H ALA A 28 2.276 -1.970 3.780 1.00 0.22 H new ATOM 0 HA ALA A 28 4.704 -2.445 5.318 1.00 0.26 H new ATOM 0 HB1 ALA A 28 4.096 -0.303 6.332 1.00 0.32 H new ATOM 0 HB2 ALA A 28 4.093 -0.195 4.555 1.00 0.32 H new ATOM 0 HB3 ALA A 28 2.555 -0.306 5.442 1.00 0.32 H new ATOM 446 N GLN A 29 1.634 -2.678 6.531 1.00 0.27 N ATOM 447 CA GLN A 29 0.784 -3.330 7.496 1.00 0.33 C ATOM 448 C GLN A 29 0.993 -4.836 7.391 1.00 0.28 C ATOM 449 O GLN A 29 1.055 -5.518 8.404 1.00 0.29 O ATOM 450 CB GLN A 29 -0.676 -2.917 7.257 1.00 0.46 C ATOM 451 CG GLN A 29 -1.650 -3.410 8.336 1.00 0.56 C ATOM 452 CD GLN A 29 -1.511 -2.661 9.662 1.00 1.94 C ATOM 453 OE1 GLN A 29 -0.419 -2.492 10.193 1.00 3.39 O ATOM 454 NE2 GLN A 29 -2.621 -2.229 10.248 1.00 2.64 N ATOM 0 H GLN A 29 1.121 -2.107 5.859 1.00 0.27 H new ATOM 0 HA GLN A 29 1.038 -3.027 8.512 1.00 0.33 H new ATOM 0 HB2 GLN A 29 -0.731 -1.830 7.202 1.00 0.46 H new ATOM 0 HB3 GLN A 29 -0.998 -3.301 6.289 1.00 0.46 H new ATOM 0 HG2 GLN A 29 -2.671 -3.302 7.971 1.00 0.56 H new ATOM 0 HG3 GLN A 29 -1.484 -4.473 8.508 1.00 0.56 H new ATOM 0 HE21 GLN A 29 -3.525 -2.374 9.798 1.00 2.64 H new ATOM 0 HE22 GLN A 29 -2.570 -1.752 11.148 1.00 2.64 H new ATOM 463 N GLN A 30 1.151 -5.379 6.183 1.00 0.28 N ATOM 464 CA GLN A 30 1.305 -6.810 5.982 1.00 0.35 C ATOM 465 C GLN A 30 2.766 -7.227 6.096 1.00 0.35 C ATOM 466 O GLN A 30 3.055 -8.406 6.162 1.00 0.52 O ATOM 467 CB GLN A 30 0.660 -7.220 4.654 1.00 0.49 C ATOM 468 CG GLN A 30 0.239 -8.698 4.579 1.00 0.63 C ATOM 469 CD GLN A 30 1.339 -9.651 4.108 1.00 2.74 C ATOM 470 OE1 GLN A 30 2.141 -9.327 3.243 1.00 4.12 O ATOM 471 NE2 GLN A 30 1.365 -10.871 4.634 1.00 3.69 N ATOM 0 H GLN A 30 1.175 -4.835 5.321 1.00 0.28 H new ATOM 0 HA GLN A 30 0.782 -7.347 6.773 1.00 0.35 H new ATOM 0 HB2 GLN A 30 -0.217 -6.596 4.483 1.00 0.49 H new ATOM 0 HB3 GLN A 30 1.361 -7.013 3.845 1.00 0.49 H new ATOM 0 HG2 GLN A 30 -0.101 -9.016 5.565 1.00 0.63 H new ATOM 0 HG3 GLN A 30 -0.613 -8.786 3.904 1.00 0.63 H new ATOM 0 HE21 GLN A 30 0.691 -11.130 5.355 1.00 3.69 H new ATOM 0 HE22 GLN A 30 2.059 -11.548 4.317 1.00 3.69 H new ATOM 480 N ALA A 31 3.693 -6.284 6.197 1.00 0.29 N ATOM 481 CA ALA A 31 5.096 -6.554 6.453 1.00 0.36 C ATOM 482 C ALA A 31 5.334 -6.663 7.950 1.00 0.36 C ATOM 483 O ALA A 31 6.094 -7.517 8.391 1.00 0.57 O ATOM 484 CB ALA A 31 5.981 -5.437 5.896 1.00 0.42 C ATOM 0 H ALA A 31 3.483 -5.290 6.101 1.00 0.29 H new ATOM 0 HA ALA A 31 5.353 -7.491 5.959 1.00 0.36 H new ATOM 0 HB1 ALA A 31 7.027 -5.665 6.102 1.00 0.42 H new ATOM 0 HB2 ALA A 31 5.832 -5.357 4.819 1.00 0.42 H new ATOM 0 HB3 ALA A 31 5.716 -4.492 6.370 1.00 0.42 H new ATOM 490 N HIS A 32 4.746 -5.759 8.731 1.00 0.26 N ATOM 491 CA HIS A 32 4.996 -5.651 10.153 1.00 0.33 C ATOM 492 C HIS A 32 4.015 -6.534 10.896 1.00 0.28 C ATOM 493 O HIS A 32 4.393 -7.160 11.875 1.00 0.34 O ATOM 494 CB HIS A 32 4.865 -4.196 10.624 1.00 0.45 C ATOM 495 CG HIS A 32 6.003 -3.723 11.501 1.00 0.61 C ATOM 496 ND1 HIS A 32 6.311 -2.407 11.762 1.00 0.82 N ATOM 497 CD2 HIS A 32 6.906 -4.500 12.183 1.00 0.98 C ATOM 498 CE1 HIS A 32 7.385 -2.394 12.573 1.00 0.88 C ATOM 499 NE2 HIS A 32 7.778 -3.645 12.857 1.00 0.99 N ATOM 0 H HIS A 32 4.075 -5.075 8.382 1.00 0.26 H new ATOM 0 HA HIS A 32 6.015 -5.978 10.361 1.00 0.33 H new ATOM 0 HB2 HIS A 32 4.801 -3.548 9.750 1.00 0.45 H new ATOM 0 HB3 HIS A 32 3.929 -4.086 11.172 1.00 0.45 H new ATOM 0 HD2 HIS A 32 6.936 -5.580 12.195 1.00 0.98 H new ATOM 0 HE1 HIS A 32 7.864 -1.500 12.944 1.00 0.88 H new ATOM 0 HE2 HIS A 32 8.562 -3.918 13.450 1.00 0.99 H new ATOM 507 N SER A 33 2.770 -6.603 10.425 1.00 0.27 N ATOM 508 CA SER A 33 1.823 -7.586 10.929 1.00 0.37 C ATOM 509 C SER A 33 2.388 -8.967 10.650 1.00 0.32 C ATOM 510 O SER A 33 2.589 -9.752 11.570 1.00 0.35 O ATOM 511 CB SER A 33 0.423 -7.400 10.330 1.00 0.51 C ATOM 512 OG SER A 33 -0.506 -8.235 10.985 1.00 0.72 O ATOM 0 H SER A 33 2.399 -5.991 9.698 1.00 0.27 H new ATOM 0 HA SER A 33 1.694 -7.454 12.003 1.00 0.37 H new ATOM 0 HB2 SER A 33 0.115 -6.359 10.424 1.00 0.51 H new ATOM 0 HB3 SER A 33 0.442 -7.632 9.265 1.00 0.51 H new ATOM 0 HG SER A 33 -1.395 -8.105 10.594 1.00 0.72 H new ATOM 518 N ASN A 34 2.721 -9.253 9.390 1.00 0.33 N ATOM 519 CA ASN A 34 3.219 -10.584 9.058 1.00 0.40 C ATOM 520 C ASN A 34 4.502 -10.898 9.809 1.00 0.35 C ATOM 521 O ASN A 34 4.670 -12.002 10.296 1.00 0.41 O ATOM 522 CB ASN A 34 3.413 -10.753 7.554 1.00 0.52 C ATOM 523 CG ASN A 34 3.727 -12.180 7.141 1.00 0.94 C ATOM 524 OD1 ASN A 34 3.265 -13.132 7.754 1.00 1.28 O ATOM 525 ND2 ASN A 34 4.473 -12.345 6.057 1.00 1.55 N ATOM 0 H ASN A 34 2.657 -8.603 8.607 1.00 0.33 H new ATOM 0 HA ASN A 34 2.461 -11.300 9.376 1.00 0.40 H new ATOM 0 HB2 ASN A 34 2.510 -10.425 7.040 1.00 0.52 H new ATOM 0 HB3 ASN A 34 4.222 -10.101 7.224 1.00 0.52 H new ATOM 0 HD21 ASN A 34 4.674 -13.284 5.715 1.00 1.55 H new ATOM 0 HD22 ASN A 34 4.845 -11.532 5.566 1.00 1.55 H new ATOM 532 N ARG A 35 5.418 -9.943 9.945 1.00 0.32 N ATOM 533 CA ARG A 35 6.658 -10.171 10.651 1.00 0.38 C ATOM 534 C ARG A 35 6.422 -10.358 12.123 1.00 0.34 C ATOM 535 O ARG A 35 7.160 -11.122 12.701 1.00 0.40 O ATOM 536 CB ARG A 35 7.707 -9.071 10.452 1.00 0.52 C ATOM 537 CG ARG A 35 8.555 -9.348 9.207 1.00 1.36 C ATOM 538 CD ARG A 35 9.756 -8.403 9.171 1.00 1.93 C ATOM 539 NE ARG A 35 9.378 -7.046 8.752 1.00 2.87 N ATOM 540 CZ ARG A 35 10.214 -5.998 8.776 1.00 3.35 C ATOM 541 NH1 ARG A 35 11.411 -6.108 9.357 1.00 3.03 N ATOM 542 NH2 ARG A 35 9.862 -4.843 8.210 1.00 4.97 N ATOM 0 H ARG A 35 5.316 -9.000 9.570 1.00 0.32 H new ATOM 0 HA ARG A 35 7.060 -11.084 10.212 1.00 0.38 H new ATOM 0 HB2 ARG A 35 7.213 -8.104 10.353 1.00 0.52 H new ATOM 0 HB3 ARG A 35 8.350 -9.012 11.330 1.00 0.52 H new ATOM 0 HG2 ARG A 35 8.896 -10.383 9.213 1.00 1.36 H new ATOM 0 HG3 ARG A 35 7.951 -9.216 8.309 1.00 1.36 H new ATOM 0 HD2 ARG A 35 10.215 -8.363 10.159 1.00 1.93 H new ATOM 0 HD3 ARG A 35 10.507 -8.798 8.487 1.00 1.93 H new ATOM 0 HE ARG A 35 8.424 -6.893 8.424 1.00 2.87 H new ATOM 0 HH11 ARG A 35 11.691 -6.991 9.784 1.00 3.03 H new ATOM 0 HH12 ARG A 35 12.045 -5.309 9.374 1.00 3.03 H new ATOM 0 HH21 ARG A 35 8.953 -4.754 7.756 1.00 4.97 H new ATOM 0 HH22 ARG A 35 10.502 -4.049 8.231 1.00 4.97 H new ATOM 556 N LYS A 36 5.476 -9.677 12.759 1.00 0.35 N ATOM 557 CA LYS A 36 5.303 -9.826 14.198 1.00 0.40 C ATOM 558 C LYS A 36 4.639 -11.160 14.510 1.00 0.30 C ATOM 559 O LYS A 36 5.021 -11.885 15.422 1.00 0.35 O ATOM 560 CB LYS A 36 4.519 -8.646 14.749 1.00 0.54 C ATOM 561 CG LYS A 36 4.805 -8.409 16.237 1.00 0.74 C ATOM 562 CD LYS A 36 4.151 -7.099 16.692 1.00 1.36 C ATOM 563 CE LYS A 36 4.946 -5.890 16.178 1.00 2.43 C ATOM 564 NZ LYS A 36 4.173 -4.634 16.283 1.00 3.42 N ATOM 0 H LYS A 36 4.829 -9.028 12.311 1.00 0.35 H new ATOM 0 HA LYS A 36 6.276 -9.829 14.689 1.00 0.40 H new ATOM 0 HB2 LYS A 36 4.771 -7.748 14.184 1.00 0.54 H new ATOM 0 HB3 LYS A 36 3.453 -8.822 14.609 1.00 0.54 H new ATOM 0 HG2 LYS A 36 4.421 -9.241 16.827 1.00 0.74 H new ATOM 0 HG3 LYS A 36 5.881 -8.367 16.407 1.00 0.74 H new ATOM 0 HD2 LYS A 36 3.126 -7.051 16.323 1.00 1.36 H new ATOM 0 HD3 LYS A 36 4.100 -7.071 17.780 1.00 1.36 H new ATOM 0 HE2 LYS A 36 5.871 -5.795 16.747 1.00 2.43 H new ATOM 0 HE3 LYS A 36 5.228 -6.057 15.138 1.00 2.43 H new ATOM 0 HZ1 LYS A 36 4.746 -3.843 15.926 1.00 3.42 H new ATOM 0 HZ2 LYS A 36 3.303 -4.714 15.719 1.00 3.42 H new ATOM 0 HZ3 LYS A 36 3.926 -4.461 17.278 1.00 3.42 H new ATOM 578 N LEU A 37 3.617 -11.479 13.726 1.00 0.28 N ATOM 579 CA LEU A 37 2.856 -12.711 13.864 1.00 0.36 C ATOM 580 C LEU A 37 3.757 -13.906 13.559 1.00 0.32 C ATOM 581 O LEU A 37 3.803 -14.879 14.305 1.00 0.42 O ATOM 582 CB LEU A 37 1.627 -12.673 12.936 1.00 0.50 C ATOM 583 CG LEU A 37 0.607 -11.578 13.301 1.00 1.91 C ATOM 584 CD1 LEU A 37 -0.446 -11.462 12.195 1.00 2.66 C ATOM 585 CD2 LEU A 37 -0.104 -11.876 14.624 1.00 2.65 C ATOM 0 H LEU A 37 3.290 -10.881 12.967 1.00 0.28 H new ATOM 0 HA LEU A 37 2.496 -12.813 14.888 1.00 0.36 H new ATOM 0 HB2 LEU A 37 1.962 -12.517 11.911 1.00 0.50 H new ATOM 0 HB3 LEU A 37 1.131 -13.643 12.965 1.00 0.50 H new ATOM 0 HG LEU A 37 1.158 -10.644 13.408 1.00 1.91 H new ATOM 0 HD11 LEU A 37 -1.165 -10.686 12.457 1.00 2.66 H new ATOM 0 HD12 LEU A 37 0.041 -11.202 11.255 1.00 2.66 H new ATOM 0 HD13 LEU A 37 -0.964 -12.415 12.084 1.00 2.66 H new ATOM 0 HD21 LEU A 37 -0.814 -11.079 14.843 1.00 2.65 H new ATOM 0 HD22 LEU A 37 -0.636 -12.824 14.546 1.00 2.65 H new ATOM 0 HD23 LEU A 37 0.631 -11.938 15.426 1.00 2.65 H new ATOM 597 N MET A 38 4.502 -13.824 12.464 1.00 0.26 N ATOM 598 CA MET A 38 5.420 -14.864 12.029 1.00 0.38 C ATOM 599 C MET A 38 6.585 -14.952 12.993 1.00 0.47 C ATOM 600 O MET A 38 7.043 -16.045 13.307 1.00 0.58 O ATOM 601 CB MET A 38 5.919 -14.570 10.619 1.00 0.44 C ATOM 602 CG MET A 38 6.777 -15.708 10.070 1.00 0.68 C ATOM 603 SD MET A 38 7.313 -15.448 8.360 1.00 1.81 S ATOM 604 CE MET A 38 8.365 -16.910 8.173 1.00 2.22 C ATOM 0 H MET A 38 4.483 -13.016 11.842 1.00 0.26 H new ATOM 0 HA MET A 38 4.897 -15.820 12.017 1.00 0.38 H new ATOM 0 HB2 MET A 38 5.067 -14.407 9.959 1.00 0.44 H new ATOM 0 HB3 MET A 38 6.500 -13.648 10.624 1.00 0.44 H new ATOM 0 HG2 MET A 38 7.656 -15.828 10.704 1.00 0.68 H new ATOM 0 HG3 MET A 38 6.213 -16.639 10.128 1.00 0.68 H new ATOM 0 HE1 MET A 38 8.791 -16.926 7.170 1.00 2.22 H new ATOM 0 HE2 MET A 38 9.169 -16.876 8.909 1.00 2.22 H new ATOM 0 HE3 MET A 38 7.769 -17.809 8.328 1.00 2.22 H new ATOM 614 N GLU A 39 7.045 -13.797 13.477 1.00 0.45 N ATOM 615 CA GLU A 39 8.082 -13.762 14.510 1.00 0.60 C ATOM 616 C GLU A 39 7.640 -14.565 15.731 1.00 0.62 C ATOM 617 O GLU A 39 8.477 -15.142 16.420 1.00 0.74 O ATOM 618 CB GLU A 39 8.440 -12.313 14.860 1.00 0.73 C ATOM 619 CG GLU A 39 9.352 -12.111 16.072 1.00 1.13 C ATOM 620 CD GLU A 39 9.745 -10.633 16.186 1.00 1.87 C ATOM 621 OE1 GLU A 39 8.820 -9.791 16.273 1.00 2.73 O ATOM 622 OE2 GLU A 39 10.965 -10.357 16.164 1.00 2.67 O ATOM 0 H GLU A 39 6.719 -12.880 13.173 1.00 0.45 H new ATOM 0 HA GLU A 39 8.989 -14.231 14.127 1.00 0.60 H new ATOM 0 HB2 GLU A 39 8.920 -11.861 13.992 1.00 0.73 H new ATOM 0 HB3 GLU A 39 7.514 -11.765 15.034 1.00 0.73 H new ATOM 0 HG2 GLU A 39 8.842 -12.432 16.980 1.00 1.13 H new ATOM 0 HG3 GLU A 39 10.245 -12.728 15.973 1.00 1.13 H new ATOM 629 N ILE A 40 6.330 -14.641 15.993 1.00 0.55 N ATOM 630 CA ILE A 40 5.859 -15.447 17.111 1.00 0.61 C ATOM 631 C ILE A 40 6.043 -16.926 16.799 1.00 0.54 C ATOM 632 O ILE A 40 6.528 -17.688 17.635 1.00 0.62 O ATOM 633 CB ILE A 40 4.413 -15.085 17.509 1.00 0.67 C ATOM 634 CG1 ILE A 40 4.403 -14.693 18.996 1.00 0.88 C ATOM 635 CG2 ILE A 40 3.341 -16.163 17.256 1.00 0.66 C ATOM 636 CD1 ILE A 40 4.786 -15.846 19.937 1.00 0.98 C ATOM 0 H ILE A 40 5.600 -14.167 15.460 1.00 0.55 H new ATOM 0 HA ILE A 40 6.465 -15.222 17.989 1.00 0.61 H new ATOM 0 HB ILE A 40 4.129 -14.264 16.851 1.00 0.67 H new ATOM 0 HG12 ILE A 40 5.094 -13.864 19.150 1.00 0.88 H new ATOM 0 HG13 ILE A 40 3.409 -14.333 19.262 1.00 0.88 H new ATOM 0 HG21 ILE A 40 2.368 -15.791 17.576 1.00 0.66 H new ATOM 0 HG22 ILE A 40 3.307 -16.400 16.193 1.00 0.66 H new ATOM 0 HG23 ILE A 40 3.589 -17.062 17.820 1.00 0.66 H new ATOM 0 HD11 ILE A 40 4.758 -15.498 20.969 1.00 0.98 H new ATOM 0 HD12 ILE A 40 4.081 -16.667 19.812 1.00 0.98 H new ATOM 0 HD13 ILE A 40 5.792 -16.192 19.698 1.00 0.98 H new ATOM 648 N ILE A 41 5.641 -17.352 15.603 1.00 0.46 N ATOM 649 CA ILE A 41 5.720 -18.755 15.222 1.00 0.52 C ATOM 650 C ILE A 41 7.101 -19.064 14.628 1.00 0.61 C ATOM 651 O ILE A 41 7.229 -19.656 13.560 1.00 0.79 O ATOM 652 CB ILE A 41 4.511 -19.126 14.341 1.00 0.58 C ATOM 653 CG1 ILE A 41 4.468 -20.637 14.059 1.00 1.54 C ATOM 654 CG2 ILE A 41 4.413 -18.309 13.047 1.00 1.37 C ATOM 655 CD1 ILE A 41 3.028 -21.155 14.121 1.00 1.92 C ATOM 0 H ILE A 41 5.257 -16.742 14.882 1.00 0.46 H new ATOM 0 HA ILE A 41 5.644 -19.406 16.093 1.00 0.52 H new ATOM 0 HB ILE A 41 3.628 -18.859 14.922 1.00 0.58 H new ATOM 0 HG12 ILE A 41 4.892 -20.841 13.076 1.00 1.54 H new ATOM 0 HG13 ILE A 41 5.082 -21.166 14.787 1.00 1.54 H new ATOM 0 HG21 ILE A 41 3.538 -18.628 12.481 1.00 1.37 H new ATOM 0 HG22 ILE A 41 4.322 -17.251 13.291 1.00 1.37 H new ATOM 0 HG23 ILE A 41 5.310 -18.467 12.448 1.00 1.37 H new ATOM 0 HD11 ILE A 41 3.018 -22.226 13.919 1.00 1.92 H new ATOM 0 HD12 ILE A 41 2.617 -20.969 15.113 1.00 1.92 H new ATOM 0 HD13 ILE A 41 2.423 -20.639 13.375 1.00 1.92 H new HETATM 667 N NH2 A 42 8.156 -18.701 15.354 0.00 0.62 N TER 670 NH2 A 42