USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=6 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 Set 1.1: A 32 HIS : no HD1:sc= -0.3 X(o=-0.3,f=-0.092) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.147) 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 103:sc= 0.314 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 163:sc= -2.25 (180deg=-3.19) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.58 K(o=0.58,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -17.622 15.786 -16.741 0.00 8.69 N ATOM 2 CA SER A 1 -18.231 15.272 -17.976 0.00 7.75 C ATOM 3 C SER A 1 -17.612 16.016 -19.144 0.00 6.64 C ATOM 4 O SER A 1 -18.160 17.023 -19.584 0.00 6.69 O ATOM 5 CB SER A 1 -19.747 15.473 -17.936 0.00 8.27 C ATOM 6 OG SER A 1 -20.031 16.772 -17.458 0.00 9.09 O ATOM 0 H1 SER A 1 -18.029 15.292 -15.921 0.00 8.69 H new ATOM 0 H2 SER A 1 -16.595 15.625 -16.767 0.00 8.69 H new ATOM 0 H3 SER A 1 -17.810 16.806 -16.659 0.00 8.69 H new ATOM 0 HA SER A 1 -18.046 14.203 -18.082 0.00 7.75 H new ATOM 0 HB2 SER A 1 -20.170 15.338 -18.931 0.00 8.27 H new ATOM 0 HB3 SER A 1 -20.208 14.726 -17.290 0.00 8.27 H new ATOM 0 HG SER A 1 -21.001 16.906 -17.432 0.00 9.09 H new ATOM 14 N GLU A 2 -16.452 15.551 -19.605 0.00 6.24 N ATOM 15 CA GLU A 2 -15.541 16.349 -20.404 0.00 5.80 C ATOM 16 C GLU A 2 -15.128 15.529 -21.617 0.00 4.77 C ATOM 17 O GLU A 2 -15.248 14.305 -21.605 0.00 5.26 O ATOM 18 CB GLU A 2 -14.315 16.727 -19.550 0.00 7.26 C ATOM 19 CG GLU A 2 -14.363 18.189 -19.093 0.00 8.58 C ATOM 20 CD GLU A 2 -15.564 18.493 -18.192 0.00 9.17 C ATOM 21 OE1 GLU A 2 -15.934 17.602 -17.386 0.00 9.37 O ATOM 22 OE2 GLU A 2 -16.103 19.611 -18.315 0.00 9.83 O ATOM 0 H GLU A 2 -16.121 14.602 -19.430 0.00 6.24 H new ATOM 0 HA GLU A 2 -16.020 17.269 -20.739 0.00 5.80 H new ATOM 0 HB2 GLU A 2 -14.266 16.076 -18.677 0.00 7.26 H new ATOM 0 HB3 GLU A 2 -13.405 16.557 -20.126 0.00 7.26 H new ATOM 0 HG2 GLU A 2 -13.444 18.427 -18.558 0.00 8.58 H new ATOM 0 HG3 GLU A 2 -14.399 18.837 -19.969 0.00 8.58 H new ATOM 29 N GLU A 3 -14.624 16.207 -22.645 0.00 4.54 N ATOM 30 CA GLU A 3 -14.109 15.561 -23.842 0.00 4.64 C ATOM 31 C GLU A 3 -12.681 15.064 -23.618 0.00 4.29 C ATOM 32 O GLU A 3 -12.434 13.870 -23.785 0.00 4.59 O ATOM 33 CB GLU A 3 -14.155 16.525 -25.036 0.00 6.20 C ATOM 34 CG GLU A 3 -15.422 16.305 -25.865 0.00 7.19 C ATOM 35 CD GLU A 3 -15.353 17.102 -27.166 0.00 9.04 C ATOM 36 OE1 GLU A 3 -14.619 16.647 -28.072 0.00 10.28 O ATOM 37 OE2 GLU A 3 -16.018 18.158 -27.232 0.00 9.53 O ATOM 0 H GLU A 3 -14.563 17.225 -22.668 0.00 4.54 H new ATOM 0 HA GLU A 3 -14.742 14.702 -24.063 0.00 4.64 H new ATOM 0 HB2 GLU A 3 -14.123 17.554 -24.679 0.00 6.20 H new ATOM 0 HB3 GLU A 3 -13.275 16.377 -25.662 0.00 6.20 H new ATOM 0 HG2 GLU A 3 -15.539 15.244 -26.087 0.00 7.19 H new ATOM 0 HG3 GLU A 3 -16.297 16.609 -25.291 0.00 7.19 H new ATOM 44 N PRO A 4 -11.710 15.926 -23.273 0.00 3.85 N ATOM 45 CA PRO A 4 -10.364 15.448 -23.038 0.00 3.71 C ATOM 46 C PRO A 4 -10.355 14.628 -21.748 0.00 3.24 C ATOM 47 O PRO A 4 -11.236 14.793 -20.903 0.00 3.03 O ATOM 48 CB PRO A 4 -9.496 16.703 -22.940 0.00 3.57 C ATOM 49 CG PRO A 4 -10.464 17.746 -22.386 0.00 3.28 C ATOM 50 CD PRO A 4 -11.803 17.354 -23.013 0.00 3.63 C ATOM 0 HA PRO A 4 -9.987 14.798 -23.827 0.00 3.71 H new ATOM 0 HB2 PRO A 4 -8.642 16.553 -22.279 0.00 3.57 H new ATOM 0 HB3 PRO A 4 -9.099 16.996 -23.912 0.00 3.57 H new ATOM 0 HG2 PRO A 4 -10.506 17.717 -21.297 0.00 3.28 H new ATOM 0 HG3 PRO A 4 -10.169 18.757 -22.667 0.00 3.28 H new ATOM 0 HD2 PRO A 4 -12.631 17.577 -22.340 0.00 3.63 H new ATOM 0 HD3 PRO A 4 -11.982 17.909 -23.934 0.00 3.63 H new ATOM 58 N PRO A 5 -9.358 13.754 -21.568 0.00 3.21 N ATOM 59 CA PRO A 5 -9.260 12.864 -20.424 0.00 2.89 C ATOM 60 C PRO A 5 -8.751 13.598 -19.189 0.00 2.28 C ATOM 61 O PRO A 5 -7.723 13.241 -18.630 0.00 2.18 O ATOM 62 CB PRO A 5 -8.314 11.750 -20.895 0.00 3.30 C ATOM 63 CG PRO A 5 -7.375 12.481 -21.853 0.00 3.64 C ATOM 64 CD PRO A 5 -8.317 13.467 -22.541 0.00 3.70 C ATOM 0 HA PRO A 5 -10.224 12.461 -20.114 0.00 2.89 H new ATOM 0 HB2 PRO A 5 -7.772 11.301 -20.062 0.00 3.30 H new ATOM 0 HB3 PRO A 5 -8.854 10.946 -21.394 0.00 3.30 H new ATOM 0 HG2 PRO A 5 -6.569 12.990 -21.324 0.00 3.64 H new ATOM 0 HG3 PRO A 5 -6.909 11.800 -22.565 0.00 3.64 H new ATOM 0 HD2 PRO A 5 -7.790 14.376 -22.831 0.00 3.70 H new ATOM 0 HD3 PRO A 5 -8.738 13.038 -23.451 0.00 3.70 H new ATOM 72 N ILE A 6 -9.490 14.596 -18.706 1.00 1.98 N ATOM 73 CA ILE A 6 -9.030 15.406 -17.597 1.00 1.51 C ATOM 74 C ILE A 6 -9.105 14.584 -16.319 1.00 1.17 C ATOM 75 O ILE A 6 -8.163 14.510 -15.539 1.00 0.90 O ATOM 76 CB ILE A 6 -9.801 16.745 -17.585 1.00 1.60 C ATOM 77 CG1 ILE A 6 -8.955 17.918 -17.062 1.00 1.61 C ATOM 78 CG2 ILE A 6 -11.160 16.679 -16.871 1.00 1.75 C ATOM 79 CD1 ILE A 6 -8.335 17.703 -15.682 1.00 1.58 C ATOM 0 H ILE A 6 -10.407 14.857 -19.070 1.00 1.98 H new ATOM 0 HA ILE A 6 -7.982 15.688 -17.696 1.00 1.51 H new ATOM 0 HB ILE A 6 -10.018 16.939 -18.636 1.00 1.60 H new ATOM 0 HG12 ILE A 6 -8.156 18.116 -17.776 1.00 1.61 H new ATOM 0 HG13 ILE A 6 -9.580 18.810 -17.028 1.00 1.61 H new ATOM 0 HG21 ILE A 6 -11.638 17.658 -16.906 1.00 1.75 H new ATOM 0 HG22 ILE A 6 -11.797 15.947 -17.367 1.00 1.75 H new ATOM 0 HG23 ILE A 6 -11.011 16.385 -15.832 1.00 1.75 H new ATOM 0 HD11 ILE A 6 -7.758 18.584 -15.401 1.00 1.58 H new ATOM 0 HD12 ILE A 6 -9.125 17.538 -14.950 1.00 1.58 H new ATOM 0 HD13 ILE A 6 -7.679 16.833 -15.710 1.00 1.58 H new ATOM 91 N SER A 7 -10.221 13.891 -16.135 1.00 1.41 N ATOM 92 CA SER A 7 -10.440 13.038 -15.004 1.00 1.45 C ATOM 93 C SER A 7 -9.608 11.770 -15.049 1.00 1.32 C ATOM 94 O SER A 7 -9.450 11.117 -14.029 1.00 1.38 O ATOM 95 CB SER A 7 -11.928 12.721 -14.957 1.00 2.02 C ATOM 96 OG SER A 7 -12.654 13.826 -14.457 1.00 2.27 O ATOM 0 H SER A 7 -11.005 13.915 -16.787 1.00 1.41 H new ATOM 0 HA SER A 7 -10.122 13.554 -14.098 1.00 1.45 H new ATOM 0 HB2 SER A 7 -12.283 12.467 -15.956 1.00 2.02 H new ATOM 0 HB3 SER A 7 -12.100 11.849 -14.326 1.00 2.02 H new ATOM 0 HG SER A 7 -13.609 13.607 -14.435 1.00 2.27 H new ATOM 102 N LEU A 8 -9.059 11.417 -16.205 1.00 1.43 N ATOM 103 CA LEU A 8 -8.245 10.219 -16.323 1.00 1.49 C ATOM 104 C LEU A 8 -6.762 10.560 -16.200 1.00 1.26 C ATOM 105 O LEU A 8 -5.982 9.736 -15.740 1.00 1.28 O ATOM 106 CB LEU A 8 -8.561 9.497 -17.635 1.00 1.97 C ATOM 107 CG LEU A 8 -8.381 7.978 -17.501 1.00 2.04 C ATOM 108 CD1 LEU A 8 -9.521 7.354 -16.685 1.00 1.57 C ATOM 109 CD2 LEU A 8 -8.385 7.343 -18.893 1.00 3.17 C ATOM 0 H LEU A 8 -9.164 11.944 -17.072 1.00 1.43 H new ATOM 0 HA LEU A 8 -8.486 9.541 -15.504 1.00 1.49 H new ATOM 0 HB2 LEU A 8 -9.585 9.718 -17.935 1.00 1.97 H new ATOM 0 HB3 LEU A 8 -7.910 9.873 -18.424 1.00 1.97 H new ATOM 0 HG LEU A 8 -7.435 7.794 -16.991 1.00 2.04 H new ATOM 0 HD11 LEU A 8 -9.366 6.278 -16.607 1.00 1.57 H new ATOM 0 HD12 LEU A 8 -9.536 7.792 -15.687 1.00 1.57 H new ATOM 0 HD13 LEU A 8 -10.472 7.549 -17.181 1.00 1.57 H new ATOM 0 HD21 LEU A 8 -8.257 6.264 -18.801 1.00 3.17 H new ATOM 0 HD22 LEU A 8 -9.333 7.555 -19.387 1.00 3.17 H new ATOM 0 HD23 LEU A 8 -7.567 7.756 -19.484 1.00 3.17 H new ATOM 121 N ASP A 9 -6.375 11.778 -16.579 1.00 1.28 N ATOM 122 CA ASP A 9 -5.037 12.300 -16.365 1.00 1.44 C ATOM 123 C ASP A 9 -4.835 12.537 -14.875 1.00 1.08 C ATOM 124 O ASP A 9 -3.907 11.991 -14.284 1.00 1.24 O ATOM 125 CB ASP A 9 -4.844 13.604 -17.140 1.00 1.83 C ATOM 126 CG ASP A 9 -3.476 14.202 -16.822 1.00 3.31 C ATOM 127 OD1 ASP A 9 -2.476 13.605 -17.280 1.00 3.97 O ATOM 128 OD2 ASP A 9 -3.452 15.230 -16.112 1.00 4.47 O ATOM 0 H ASP A 9 -6.997 12.435 -17.050 1.00 1.28 H new ATOM 0 HA ASP A 9 -4.302 11.580 -16.725 1.00 1.44 H new ATOM 0 HB2 ASP A 9 -4.928 13.416 -18.210 1.00 1.83 H new ATOM 0 HB3 ASP A 9 -5.630 14.312 -16.878 1.00 1.83 H new ATOM 133 N LEU A 10 -5.727 13.313 -14.251 1.00 0.78 N ATOM 134 CA LEU A 10 -5.590 13.645 -12.838 1.00 0.94 C ATOM 135 C LEU A 10 -5.651 12.368 -12.016 1.00 0.86 C ATOM 136 O LEU A 10 -4.787 12.144 -11.172 1.00 1.17 O ATOM 137 CB LEU A 10 -6.647 14.664 -12.387 1.00 1.04 C ATOM 138 CG LEU A 10 -6.105 16.097 -12.246 1.00 1.56 C ATOM 139 CD1 LEU A 10 -5.211 16.235 -11.011 1.00 2.59 C ATOM 140 CD2 LEU A 10 -5.342 16.564 -13.487 1.00 2.54 C ATOM 0 H LEU A 10 -6.546 13.719 -14.703 1.00 0.78 H new ATOM 0 HA LEU A 10 -4.622 14.121 -12.679 1.00 0.94 H new ATOM 0 HB2 LEU A 10 -7.468 14.664 -13.104 1.00 1.04 H new ATOM 0 HB3 LEU A 10 -7.060 14.346 -11.430 1.00 1.04 H new ATOM 0 HG LEU A 10 -6.979 16.738 -12.131 1.00 1.56 H new ATOM 0 HD11 LEU A 10 -4.844 17.259 -10.940 1.00 2.59 H new ATOM 0 HD12 LEU A 10 -5.786 15.993 -10.117 1.00 2.59 H new ATOM 0 HD13 LEU A 10 -4.366 15.552 -11.095 1.00 2.59 H new ATOM 0 HD21 LEU A 10 -4.982 17.581 -13.332 1.00 2.54 H new ATOM 0 HD22 LEU A 10 -4.494 15.902 -13.663 1.00 2.54 H new ATOM 0 HD23 LEU A 10 -6.005 16.542 -14.352 1.00 2.54 H new ATOM 152 N THR A 11 -6.650 11.515 -12.256 1.00 0.63 N ATOM 153 CA THR A 11 -6.715 10.249 -11.548 1.00 0.72 C ATOM 154 C THR A 11 -5.475 9.404 -11.820 1.00 0.73 C ATOM 155 O THR A 11 -4.914 8.866 -10.874 1.00 0.81 O ATOM 156 CB THR A 11 -8.021 9.519 -11.860 1.00 0.73 C ATOM 157 OG1 THR A 11 -9.078 10.251 -11.274 1.00 0.91 O ATOM 158 CG2 THR A 11 -8.065 8.095 -11.307 1.00 0.97 C ATOM 0 H THR A 11 -7.406 11.678 -12.921 1.00 0.63 H new ATOM 0 HA THR A 11 -6.719 10.446 -10.476 1.00 0.72 H new ATOM 0 HB THR A 11 -8.107 9.448 -12.944 1.00 0.73 H new ATOM 0 HG1 THR A 11 -9.541 10.768 -11.966 1.00 0.91 H new ATOM 0 HG21 THR A 11 -9.019 7.634 -11.564 1.00 0.97 H new ATOM 0 HG22 THR A 11 -7.252 7.512 -11.739 1.00 0.97 H new ATOM 0 HG23 THR A 11 -7.956 8.122 -10.223 1.00 0.97 H new HETATM 166 N DPN A 12 -5.035 9.276 -13.073 1.00 0.70 N HETATM 167 CA DPN A 12 -3.803 8.580 -13.439 1.00 0.76 C HETATM 168 C DPN A 12 -2.641 9.010 -12.535 1.00 0.77 C HETATM 169 O DPN A 12 -1.948 8.182 -11.948 1.00 0.95 O HETATM 170 CB DPN A 12 -4.012 7.060 -13.379 1.00 0.88 C HETATM 171 CG DPN A 12 -4.840 6.433 -14.476 1.00 0.62 C HETATM 172 CD1 DPN A 12 -6.015 5.730 -14.155 1.00 2.04 C HETATM 173 CD2 DPN A 12 -4.362 6.429 -15.798 1.00 1.81 C HETATM 174 CE1 DPN A 12 -6.706 5.021 -15.149 1.00 1.94 C HETATM 175 CE2 DPN A 12 -5.055 5.721 -16.795 1.00 2.15 C HETATM 176 CZ DPN A 12 -6.226 5.014 -16.471 1.00 1.16 C HETATM 0 HZ DPN A 12 -6.761 4.461 -17.243 1.00 1.16 H new HETATM 0 HE2 DPN A 12 -4.684 5.720 -17.820 1.00 2.15 H new HETATM 0 HE1 DPN A 12 -7.615 4.475 -14.897 1.00 1.94 H new HETATM 0 HD2 DPN A 12 -3.453 6.975 -16.050 1.00 1.81 H new HETATM 0 HD1 DPN A 12 -6.390 5.736 -13.131 1.00 2.04 H new HETATM 0 HB3 DPN A 12 -3.031 6.584 -13.382 1.00 0.88 H new HETATM 0 HB2 DPN A 12 -4.480 6.821 -12.424 1.00 0.88 H new HETATM 0 HA DPN A 12 -3.545 8.852 -14.463 1.00 0.76 H new HETATM 0 H2 DPN A 12 -5.896 9.093 -13.587 1.00 0.70 H new ATOM 186 N HIS A 13 -2.407 10.311 -12.400 1.00 0.61 N ATOM 187 CA HIS A 13 -1.313 10.784 -11.569 1.00 0.57 C ATOM 188 C HIS A 13 -1.555 10.412 -10.106 1.00 0.53 C ATOM 189 O HIS A 13 -0.658 9.921 -9.421 1.00 0.54 O ATOM 190 CB HIS A 13 -1.086 12.289 -11.779 1.00 0.53 C ATOM 191 CG HIS A 13 0.309 12.569 -12.272 1.00 1.03 C ATOM 192 ND1 HIS A 13 0.781 12.302 -13.538 1.00 2.47 N ATOM 193 CD2 HIS A 13 1.352 13.052 -11.529 1.00 1.46 C ATOM 194 CE1 HIS A 13 2.088 12.620 -13.552 1.00 2.73 C ATOM 195 NE2 HIS A 13 2.481 13.080 -12.353 1.00 1.98 N ATOM 0 H HIS A 13 -2.953 11.046 -12.850 1.00 0.61 H new ATOM 0 HA HIS A 13 -0.390 10.288 -11.869 1.00 0.57 H new ATOM 0 HB2 HIS A 13 -1.811 12.671 -12.497 1.00 0.53 H new ATOM 0 HB3 HIS A 13 -1.256 12.819 -10.842 1.00 0.53 H new ATOM 0 HD2 HIS A 13 1.310 13.356 -10.494 1.00 1.46 H new ATOM 0 HE1 HIS A 13 2.734 12.519 -14.411 1.00 2.73 H new ATOM 0 HE2 HIS A 13 3.418 13.389 -12.095 1.00 1.98 H new ATOM 203 N LEU A 14 -2.779 10.613 -9.624 1.00 0.53 N ATOM 204 CA LEU A 14 -3.134 10.391 -8.231 1.00 0.51 C ATOM 205 C LEU A 14 -3.285 8.907 -7.911 1.00 0.54 C ATOM 206 O LEU A 14 -3.345 8.554 -6.740 1.00 0.48 O ATOM 207 CB LEU A 14 -4.345 11.265 -7.837 1.00 0.53 C ATOM 208 CG LEU A 14 -5.704 10.552 -7.704 1.00 1.89 C ATOM 209 CD1 LEU A 14 -5.878 9.861 -6.344 1.00 2.67 C ATOM 210 CD2 LEU A 14 -6.835 11.574 -7.856 1.00 2.73 C ATOM 0 H LEU A 14 -3.557 10.938 -10.198 1.00 0.53 H new ATOM 0 HA LEU A 14 -2.311 10.719 -7.596 1.00 0.51 H new ATOM 0 HB2 LEU A 14 -4.120 11.747 -6.886 1.00 0.53 H new ATOM 0 HB3 LEU A 14 -4.448 12.057 -8.579 1.00 0.53 H new ATOM 0 HG LEU A 14 -5.738 9.793 -8.486 1.00 1.89 H new ATOM 0 HD11 LEU A 14 -6.853 9.375 -6.305 1.00 2.67 H new ATOM 0 HD12 LEU A 14 -5.095 9.115 -6.212 1.00 2.67 H new ATOM 0 HD13 LEU A 14 -5.810 10.602 -5.548 1.00 2.67 H new ATOM 0 HD21 LEU A 14 -7.797 11.069 -7.762 1.00 2.73 H new ATOM 0 HD22 LEU A 14 -6.746 12.333 -7.079 1.00 2.73 H new ATOM 0 HD23 LEU A 14 -6.768 12.048 -8.835 1.00 2.73 H new HETATM 222 N AIB A 15 -3.270 8.015 -8.908 1.00 0.66 N HETATM 223 CA AIB A 15 -3.167 6.574 -8.712 1.00 0.70 C HETATM 224 C AIB A 15 -1.856 6.285 -7.978 1.00 0.59 C HETATM 225 O AIB A 15 -1.763 5.359 -7.179 1.00 0.54 O HETATM 226 CB1 AIB A 15 -3.174 5.826 -10.051 1.00 0.88 C HETATM 227 CB2 AIB A 15 -4.411 6.072 -7.964 1.00 0.74 C HETATM 0 H AIB A 15 -3.330 8.285 -9.890 1.00 0.66 H new HETATM 0 HB11 AIB A 15 -3.096 4.754 -9.869 1.00 0.88 H new HETATM 0 HB12 AIB A 15 -4.103 6.037 -10.581 1.00 0.88 H new HETATM 0 HB13 AIB A 15 -2.328 6.154 -10.655 1.00 0.88 H new HETATM 0 HB21 AIB A 15 -4.337 4.995 -7.816 1.00 0.74 H new HETATM 0 HB22 AIB A 15 -4.478 6.567 -6.995 1.00 0.74 H new HETATM 0 HB23 AIB A 15 -5.303 6.297 -8.549 1.00 0.74 H new ATOM 235 N ARG A 16 -0.830 7.116 -8.181 1.00 0.58 N ATOM 236 CA ARG A 16 0.412 6.971 -7.437 1.00 0.53 C ATOM 237 C ARG A 16 0.282 7.453 -5.986 1.00 0.39 C ATOM 238 O ARG A 16 1.280 7.594 -5.294 1.00 0.60 O ATOM 239 CB ARG A 16 1.559 7.668 -8.184 1.00 0.70 C ATOM 240 CG ARG A 16 1.612 7.295 -9.677 1.00 1.71 C ATOM 241 CD ARG A 16 1.769 5.788 -9.912 1.00 0.85 C ATOM 242 NE ARG A 16 3.083 5.310 -9.465 1.00 1.50 N ATOM 243 CZ ARG A 16 4.228 5.357 -10.157 1.00 2.23 C ATOM 244 NH1 ARG A 16 4.237 5.816 -11.410 1.00 2.85 N ATOM 245 NH2 ARG A 16 5.361 4.948 -9.592 1.00 3.40 N ATOM 0 H ARG A 16 -0.839 7.887 -8.849 1.00 0.58 H new ATOM 0 HA ARG A 16 0.647 5.908 -7.373 1.00 0.53 H new ATOM 0 HB2 ARG A 16 1.446 8.748 -8.088 1.00 0.70 H new ATOM 0 HB3 ARG A 16 2.506 7.403 -7.714 1.00 0.70 H new ATOM 0 HG2 ARG A 16 0.700 7.640 -10.165 1.00 1.71 H new ATOM 0 HG3 ARG A 16 2.444 7.819 -10.148 1.00 1.71 H new ATOM 0 HD2 ARG A 16 0.984 5.251 -9.379 1.00 0.85 H new ATOM 0 HD3 ARG A 16 1.642 5.568 -10.972 1.00 0.85 H new ATOM 0 HE ARG A 16 3.128 4.900 -8.532 1.00 1.50 H new ATOM 0 HH11 ARG A 16 3.370 6.132 -11.843 1.00 2.85 H new ATOM 0 HH12 ARG A 16 5.111 5.850 -11.934 1.00 2.85 H new ATOM 0 HH21 ARG A 16 5.356 4.599 -8.633 1.00 3.40 H new ATOM 0 HH22 ARG A 16 6.235 4.983 -10.117 1.00 3.40 H new ATOM 259 N GLU A 17 -0.948 7.645 -5.517 1.00 0.36 N ATOM 260 CA GLU A 17 -1.369 7.930 -4.162 1.00 0.32 C ATOM 261 C GLU A 17 -2.326 6.796 -3.763 1.00 0.36 C ATOM 262 O GLU A 17 -2.023 5.902 -2.982 1.00 0.38 O ATOM 263 CB GLU A 17 -1.995 9.333 -4.125 1.00 0.38 C ATOM 264 CG GLU A 17 -1.330 10.292 -3.134 1.00 0.41 C ATOM 265 CD GLU A 17 -1.722 9.975 -1.694 1.00 2.35 C ATOM 266 OE1 GLU A 17 -1.414 8.843 -1.267 1.00 4.02 O ATOM 267 OE2 GLU A 17 -2.331 10.857 -1.052 1.00 2.86 O ATOM 0 H GLU A 17 -1.750 7.599 -6.146 1.00 0.36 H new ATOM 0 HA GLU A 17 -0.552 7.954 -3.441 1.00 0.32 H new ATOM 0 HB2 GLU A 17 -1.944 9.768 -5.123 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.051 9.241 -3.871 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -0.247 10.230 -3.239 1.00 0.41 H new ATOM 0 HG3 GLU A 17 -1.615 11.317 -3.372 1.00 0.41 H new ATOM 274 N VAL A 18 -3.471 6.706 -4.423 1.00 0.45 N ATOM 275 CA VAL A 18 -4.526 5.812 -3.938 1.00 0.54 C ATOM 276 C VAL A 18 -4.250 4.350 -4.292 1.00 0.56 C ATOM 277 O VAL A 18 -4.957 3.462 -3.824 1.00 0.63 O ATOM 278 CB VAL A 18 -5.913 6.271 -4.444 1.00 0.69 C ATOM 279 CG1 VAL A 18 -6.625 5.347 -5.450 1.00 0.82 C ATOM 280 CG2 VAL A 18 -6.862 6.420 -3.260 1.00 0.78 C ATOM 0 H VAL A 18 -3.696 7.223 -5.273 1.00 0.45 H new ATOM 0 HA VAL A 18 -4.530 5.872 -2.850 1.00 0.54 H new ATOM 0 HB VAL A 18 -5.695 7.201 -4.969 1.00 0.69 H new ATOM 0 HG11 VAL A 18 -7.586 5.781 -5.726 1.00 0.82 H new ATOM 0 HG12 VAL A 18 -6.008 5.236 -6.342 1.00 0.82 H new ATOM 0 HG13 VAL A 18 -6.786 4.369 -4.995 1.00 0.82 H new ATOM 0 HG21 VAL A 18 -7.840 6.744 -3.616 1.00 0.78 H new ATOM 0 HG22 VAL A 18 -6.960 5.462 -2.750 1.00 0.78 H new ATOM 0 HG23 VAL A 18 -6.465 7.161 -2.566 1.00 0.78 H new ATOM 290 N LEU A 19 -3.219 4.081 -5.092 1.00 0.54 N ATOM 291 CA LEU A 19 -2.768 2.751 -5.429 1.00 0.59 C ATOM 292 C LEU A 19 -1.353 2.538 -4.930 1.00 0.52 C ATOM 293 O LEU A 19 -1.078 1.491 -4.372 1.00 0.51 O ATOM 294 CB LEU A 19 -2.913 2.518 -6.933 1.00 0.71 C ATOM 295 CG LEU A 19 -2.912 1.028 -7.296 1.00 0.80 C ATOM 296 CD1 LEU A 19 -3.844 0.806 -8.488 1.00 0.93 C ATOM 297 CD2 LEU A 19 -1.510 0.536 -7.670 1.00 0.84 C ATOM 0 H LEU A 19 -2.663 4.814 -5.533 1.00 0.54 H new ATOM 0 HA LEU A 19 -3.391 2.008 -4.931 1.00 0.59 H new ATOM 0 HB2 LEU A 19 -3.840 2.973 -7.281 1.00 0.71 H new ATOM 0 HB3 LEU A 19 -2.097 3.017 -7.456 1.00 0.71 H new ATOM 0 HG LEU A 19 -3.250 0.468 -6.424 1.00 0.80 H new ATOM 0 HD11 LEU A 19 -3.850 -0.251 -8.753 1.00 0.93 H new ATOM 0 HD12 LEU A 19 -4.854 1.119 -8.223 1.00 0.93 H new ATOM 0 HD13 LEU A 19 -3.493 1.392 -9.338 1.00 0.93 H new ATOM 0 HD21 LEU A 19 -1.551 -0.524 -7.921 1.00 0.84 H new ATOM 0 HD22 LEU A 19 -1.144 1.098 -8.529 1.00 0.84 H new ATOM 0 HD23 LEU A 19 -0.836 0.683 -6.826 1.00 0.84 H new ATOM 309 N GLU A 20 -0.435 3.488 -5.100 1.00 0.48 N ATOM 310 CA GLU A 20 0.910 3.284 -4.584 1.00 0.47 C ATOM 311 C GLU A 20 0.935 3.412 -3.072 1.00 0.34 C ATOM 312 O GLU A 20 1.502 2.556 -2.407 1.00 0.34 O ATOM 313 CB GLU A 20 1.941 4.225 -5.207 1.00 0.53 C ATOM 314 CG GLU A 20 3.335 3.595 -5.065 1.00 0.64 C ATOM 315 CD GLU A 20 4.390 4.362 -5.858 1.00 1.70 C ATOM 316 OE1 GLU A 20 4.263 4.366 -7.104 1.00 2.92 O ATOM 317 OE2 GLU A 20 5.329 4.904 -5.241 1.00 2.56 O ATOM 0 H GLU A 20 -0.592 4.377 -5.575 1.00 0.48 H new ATOM 0 HA GLU A 20 1.192 2.270 -4.867 1.00 0.47 H new ATOM 0 HB2 GLU A 20 1.709 4.396 -6.258 1.00 0.53 H new ATOM 0 HB3 GLU A 20 1.913 5.196 -4.712 1.00 0.53 H new ATOM 0 HG2 GLU A 20 3.618 3.572 -4.012 1.00 0.64 H new ATOM 0 HG3 GLU A 20 3.303 2.561 -5.409 1.00 0.64 H new ATOM 324 N MET A 21 0.332 4.466 -2.523 1.00 0.27 N ATOM 325 CA MET A 21 0.311 4.691 -1.093 1.00 0.24 C ATOM 326 C MET A 21 -0.601 3.664 -0.456 1.00 0.23 C ATOM 327 O MET A 21 -0.239 3.087 0.555 1.00 0.23 O ATOM 328 CB MET A 21 -0.167 6.103 -0.738 1.00 0.33 C ATOM 329 CG MET A 21 0.884 6.870 0.061 1.00 0.67 C ATOM 330 SD MET A 21 2.430 7.157 -0.848 1.00 2.97 S ATOM 331 CE MET A 21 1.746 7.802 -2.401 1.00 3.26 C ATOM 0 H MET A 21 -0.153 5.182 -3.063 1.00 0.27 H new ATOM 0 HA MET A 21 1.328 4.592 -0.714 1.00 0.24 H new ATOM 0 HB2 MET A 21 -0.399 6.649 -1.652 1.00 0.33 H new ATOM 0 HB3 MET A 21 -1.089 6.041 -0.161 1.00 0.33 H new ATOM 0 HG2 MET A 21 0.467 7.831 0.363 1.00 0.67 H new ATOM 0 HG3 MET A 21 1.107 6.318 0.974 1.00 0.67 H new ATOM 0 HE1 MET A 21 2.531 8.310 -2.961 1.00 3.26 H new ATOM 0 HE2 MET A 21 1.352 6.978 -2.995 1.00 3.26 H new ATOM 0 HE3 MET A 21 0.944 8.506 -2.181 1.00 3.26 H new ATOM 341 N ALA A 22 -1.782 3.412 -1.028 1.00 0.30 N ATOM 342 CA ALA A 22 -2.659 2.390 -0.468 1.00 0.40 C ATOM 343 C ALA A 22 -1.974 1.025 -0.488 1.00 0.37 C ATOM 344 O ALA A 22 -1.966 0.309 0.512 1.00 0.38 O ATOM 345 CB ALA A 22 -3.984 2.335 -1.225 1.00 0.53 C ATOM 0 H ALA A 22 -2.142 3.888 -1.855 1.00 0.30 H new ATOM 0 HA ALA A 22 -2.870 2.656 0.568 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.621 1.565 -0.789 1.00 0.53 H new ATOM 0 HB2 ALA A 22 -4.483 3.301 -1.155 1.00 0.53 H new ATOM 0 HB3 ALA A 22 -3.795 2.099 -2.272 1.00 0.53 H new ATOM 351 N ARG A 23 -1.399 0.637 -1.632 1.00 0.41 N ATOM 352 CA ARG A 23 -0.778 -0.672 -1.751 1.00 0.46 C ATOM 353 C ARG A 23 0.410 -0.767 -0.810 1.00 0.37 C ATOM 354 O ARG A 23 0.639 -1.826 -0.249 1.00 0.41 O ATOM 355 CB ARG A 23 -0.348 -0.963 -3.194 1.00 0.59 C ATOM 356 CG ARG A 23 0.140 -2.404 -3.358 1.00 1.24 C ATOM 357 CD ARG A 23 0.921 -2.595 -4.660 1.00 1.48 C ATOM 358 NE ARG A 23 2.223 -1.908 -4.601 1.00 2.62 N ATOM 359 CZ ARG A 23 3.283 -2.174 -5.375 1.00 3.64 C ATOM 360 NH1 ARG A 23 3.200 -3.103 -6.328 1.00 3.75 N ATOM 361 NH2 ARG A 23 4.426 -1.510 -5.192 1.00 5.31 N ATOM 0 H ARG A 23 -1.354 1.209 -2.476 1.00 0.41 H new ATOM 0 HA ARG A 23 -1.516 -1.425 -1.473 1.00 0.46 H new ATOM 0 HB2 ARG A 23 -1.186 -0.784 -3.867 1.00 0.59 H new ATOM 0 HB3 ARG A 23 0.446 -0.274 -3.483 1.00 0.59 H new ATOM 0 HG2 ARG A 23 0.773 -2.672 -2.512 1.00 1.24 H new ATOM 0 HG3 ARG A 23 -0.714 -3.081 -3.344 1.00 1.24 H new ATOM 0 HD2 ARG A 23 1.075 -3.658 -4.843 1.00 1.48 H new ATOM 0 HD3 ARG A 23 0.340 -2.208 -5.497 1.00 1.48 H new ATOM 0 HE ARG A 23 2.326 -1.165 -3.910 1.00 2.62 H new ATOM 0 HH11 ARG A 23 2.328 -3.613 -6.469 1.00 3.75 H new ATOM 0 HH12 ARG A 23 4.009 -3.304 -6.916 1.00 3.75 H new ATOM 0 HH21 ARG A 23 4.492 -0.800 -4.463 1.00 5.31 H new ATOM 0 HH22 ARG A 23 5.233 -1.713 -5.781 1.00 5.31 H new ATOM 375 N ALA A 24 1.195 0.298 -0.678 1.00 0.29 N ATOM 376 CA ALA A 24 2.378 0.335 0.157 1.00 0.32 C ATOM 377 C ALA A 24 1.984 0.170 1.612 1.00 0.24 C ATOM 378 O ALA A 24 2.546 -0.672 2.287 1.00 0.27 O ATOM 379 CB ALA A 24 3.145 1.643 -0.030 1.00 0.40 C ATOM 0 H ALA A 24 1.017 1.177 -1.163 1.00 0.29 H new ATOM 0 HA ALA A 24 3.031 -0.486 -0.139 1.00 0.32 H new ATOM 0 HB1 ALA A 24 4.028 1.642 0.609 1.00 0.40 H new ATOM 0 HB2 ALA A 24 3.452 1.739 -1.072 1.00 0.40 H new ATOM 0 HB3 ALA A 24 2.504 2.482 0.239 1.00 0.40 H new ATOM 385 N GLU A 25 1.022 0.954 2.087 1.00 0.23 N ATOM 386 CA GLU A 25 0.532 0.936 3.456 1.00 0.34 C ATOM 387 C GLU A 25 -0.051 -0.436 3.770 1.00 0.31 C ATOM 388 O GLU A 25 0.077 -0.930 4.880 1.00 0.37 O ATOM 389 CB GLU A 25 -0.511 2.044 3.649 1.00 0.48 C ATOM 390 CG GLU A 25 -0.798 2.339 5.128 1.00 0.85 C ATOM 391 CD GLU A 25 0.384 3.044 5.798 1.00 2.81 C ATOM 392 OE1 GLU A 25 1.371 2.340 6.111 1.00 4.32 O ATOM 393 OE2 GLU A 25 0.292 4.278 5.975 1.00 3.61 O ATOM 0 H GLU A 25 0.546 1.644 1.506 1.00 0.23 H new ATOM 0 HA GLU A 25 1.354 1.124 4.147 1.00 0.34 H new ATOM 0 HB2 GLU A 25 -0.161 2.955 3.163 1.00 0.48 H new ATOM 0 HB3 GLU A 25 -1.438 1.754 3.154 1.00 0.48 H new ATOM 0 HG2 GLU A 25 -1.689 2.962 5.210 1.00 0.85 H new ATOM 0 HG3 GLU A 25 -1.012 1.407 5.651 1.00 0.85 H new ATOM 400 N GLN A 26 -0.663 -1.095 2.790 1.00 0.31 N ATOM 401 CA GLN A 26 -1.123 -2.454 2.952 1.00 0.43 C ATOM 402 C GLN A 26 0.052 -3.418 2.978 1.00 0.31 C ATOM 403 O GLN A 26 0.071 -4.331 3.798 1.00 0.33 O ATOM 404 CB GLN A 26 -2.160 -2.817 1.885 1.00 0.63 C ATOM 405 CG GLN A 26 -2.605 -4.282 2.016 1.00 0.91 C ATOM 406 CD GLN A 26 -3.949 -4.542 1.341 1.00 1.88 C ATOM 407 OE1 GLN A 26 -4.943 -3.895 1.641 1.00 3.23 O ATOM 408 NE2 GLN A 26 -4.025 -5.507 0.433 1.00 2.29 N ATOM 0 H GLN A 26 -0.849 -0.697 1.869 1.00 0.31 H new ATOM 0 HA GLN A 26 -1.627 -2.539 3.915 1.00 0.43 H new ATOM 0 HB2 GLN A 26 -3.026 -2.162 1.978 1.00 0.63 H new ATOM 0 HB3 GLN A 26 -1.739 -2.650 0.894 1.00 0.63 H new ATOM 0 HG2 GLN A 26 -1.848 -4.930 1.575 1.00 0.91 H new ATOM 0 HG3 GLN A 26 -2.674 -4.545 3.071 1.00 0.91 H new ATOM 0 HE21 GLN A 26 -3.193 -6.043 0.187 1.00 2.29 H new ATOM 0 HE22 GLN A 26 -4.916 -5.713 -0.019 1.00 2.29 H new ATOM 417 N LEU A 27 1.054 -3.241 2.118 1.00 0.27 N ATOM 418 CA LEU A 27 2.203 -4.127 2.139 1.00 0.31 C ATOM 419 C LEU A 27 2.994 -3.892 3.418 1.00 0.23 C ATOM 420 O LEU A 27 3.686 -4.791 3.863 1.00 0.29 O ATOM 421 CB LEU A 27 3.110 -3.933 0.909 1.00 0.42 C ATOM 422 CG LEU A 27 3.112 -5.174 -0.002 1.00 0.58 C ATOM 423 CD1 LEU A 27 2.008 -5.071 -1.054 1.00 1.02 C ATOM 424 CD2 LEU A 27 4.458 -5.324 -0.712 1.00 0.78 C ATOM 0 H LEU A 27 1.089 -2.505 1.413 1.00 0.27 H new ATOM 0 HA LEU A 27 1.838 -5.154 2.107 1.00 0.31 H new ATOM 0 HB2 LEU A 27 2.772 -3.066 0.341 1.00 0.42 H new ATOM 0 HB3 LEU A 27 4.128 -3.722 1.238 1.00 0.42 H new ATOM 0 HG LEU A 27 2.936 -6.046 0.628 1.00 0.58 H new ATOM 0 HD11 LEU A 27 2.026 -5.957 -1.688 1.00 1.02 H new ATOM 0 HD12 LEU A 27 1.040 -4.998 -0.559 1.00 1.02 H new ATOM 0 HD13 LEU A 27 2.170 -4.184 -1.666 1.00 1.02 H new ATOM 0 HD21 LEU A 27 4.436 -6.207 -1.350 1.00 0.78 H new ATOM 0 HD22 LEU A 27 4.648 -4.441 -1.322 1.00 0.78 H new ATOM 0 HD23 LEU A 27 5.250 -5.431 0.029 1.00 0.78 H new ATOM 436 N ALA A 28 2.920 -2.698 4.002 1.00 0.20 N ATOM 437 CA ALA A 28 3.764 -2.272 5.099 1.00 0.32 C ATOM 438 C ALA A 28 3.139 -2.776 6.384 1.00 0.33 C ATOM 439 O ALA A 28 3.784 -3.454 7.177 1.00 0.36 O ATOM 440 CB ALA A 28 3.893 -0.745 5.106 1.00 0.43 C ATOM 0 H ALA A 28 2.250 -1.986 3.712 1.00 0.20 H new ATOM 0 HA ALA A 28 4.769 -2.680 4.994 1.00 0.32 H new ATOM 0 HB1 ALA A 28 4.530 -0.437 5.935 1.00 0.43 H new ATOM 0 HB2 ALA A 28 4.335 -0.413 4.167 1.00 0.43 H new ATOM 0 HB3 ALA A 28 2.906 -0.297 5.221 1.00 0.43 H new ATOM 446 N GLN A 29 1.849 -2.504 6.560 1.00 0.37 N ATOM 447 CA GLN A 29 1.072 -3.053 7.651 1.00 0.47 C ATOM 448 C GLN A 29 1.134 -4.574 7.601 1.00 0.39 C ATOM 449 O GLN A 29 1.306 -5.209 8.632 1.00 0.45 O ATOM 450 CB GLN A 29 -0.369 -2.535 7.598 1.00 0.61 C ATOM 451 CG GLN A 29 -1.199 -3.125 8.747 1.00 0.75 C ATOM 452 CD GLN A 29 -2.566 -2.460 8.865 1.00 1.51 C ATOM 453 OE1 GLN A 29 -3.275 -2.289 7.884 1.00 2.57 O ATOM 454 NE2 GLN A 29 -2.973 -2.088 10.073 1.00 2.54 N ATOM 0 H GLN A 29 1.316 -1.892 5.942 1.00 0.37 H new ATOM 0 HA GLN A 29 1.493 -2.727 8.602 1.00 0.47 H new ATOM 0 HB2 GLN A 29 -0.372 -1.447 7.661 1.00 0.61 H new ATOM 0 HB3 GLN A 29 -0.821 -2.800 6.642 1.00 0.61 H new ATOM 0 HG2 GLN A 29 -1.329 -4.195 8.588 1.00 0.75 H new ATOM 0 HG3 GLN A 29 -0.656 -3.006 9.685 1.00 0.75 H new ATOM 0 HE21 GLN A 29 -2.371 -2.237 10.882 1.00 2.54 H new ATOM 0 HE22 GLN A 29 -3.888 -1.653 10.191 1.00 2.54 H new ATOM 463 N GLN A 30 1.023 -5.181 6.420 1.00 0.31 N ATOM 464 CA GLN A 30 0.949 -6.626 6.287 1.00 0.37 C ATOM 465 C GLN A 30 2.338 -7.237 6.138 1.00 0.28 C ATOM 466 O GLN A 30 2.470 -8.452 6.091 1.00 0.48 O ATOM 467 CB GLN A 30 0.044 -6.996 5.110 1.00 0.59 C ATOM 468 CG GLN A 30 -0.562 -8.402 5.251 1.00 0.81 C ATOM 469 CD GLN A 30 -0.202 -9.316 4.084 1.00 1.64 C ATOM 470 OE1 GLN A 30 -0.975 -9.480 3.148 1.00 2.64 O ATOM 471 NE2 GLN A 30 0.971 -9.930 4.118 1.00 3.11 N ATOM 0 H GLN A 30 0.982 -4.681 5.532 1.00 0.31 H new ATOM 0 HA GLN A 30 0.514 -7.039 7.197 1.00 0.37 H new ATOM 0 HB2 GLN A 30 -0.760 -6.264 5.030 1.00 0.59 H new ATOM 0 HB3 GLN A 30 0.617 -6.942 4.184 1.00 0.59 H new ATOM 0 HG2 GLN A 30 -0.214 -8.852 6.181 1.00 0.81 H new ATOM 0 HG3 GLN A 30 -1.647 -8.321 5.323 1.00 0.81 H new ATOM 0 HE21 GLN A 30 1.602 -9.781 4.906 1.00 3.11 H new ATOM 0 HE22 GLN A 30 1.244 -10.552 3.357 1.00 3.11 H new ATOM 480 N ALA A 31 3.379 -6.415 6.095 1.00 0.20 N ATOM 481 CA ALA A 31 4.757 -6.848 6.185 1.00 0.33 C ATOM 482 C ALA A 31 5.130 -6.939 7.649 1.00 0.32 C ATOM 483 O ALA A 31 5.690 -7.933 8.075 1.00 0.36 O ATOM 484 CB ALA A 31 5.703 -5.863 5.495 1.00 0.47 C ATOM 0 H ALA A 31 3.280 -5.405 5.994 1.00 0.20 H new ATOM 0 HA ALA A 31 4.853 -7.814 5.688 1.00 0.33 H new ATOM 0 HB1 ALA A 31 6.729 -6.221 5.583 1.00 0.47 H new ATOM 0 HB2 ALA A 31 5.437 -5.780 4.441 1.00 0.47 H new ATOM 0 HB3 ALA A 31 5.618 -4.885 5.968 1.00 0.47 H new ATOM 490 N HIS A 32 4.871 -5.887 8.419 1.00 0.34 N ATOM 491 CA HIS A 32 5.379 -5.732 9.762 1.00 0.51 C ATOM 492 C HIS A 32 4.456 -6.423 10.741 1.00 0.47 C ATOM 493 O HIS A 32 4.927 -6.982 11.724 1.00 0.55 O ATOM 494 CB HIS A 32 5.498 -4.249 10.122 1.00 0.73 C ATOM 495 CG HIS A 32 6.774 -3.929 10.860 1.00 0.92 C ATOM 496 ND1 HIS A 32 7.404 -2.706 10.890 1.00 1.41 N ATOM 497 CD2 HIS A 32 7.522 -4.800 11.610 1.00 1.00 C ATOM 498 CE1 HIS A 32 8.503 -2.839 11.654 1.00 1.37 C ATOM 499 NE2 HIS A 32 8.603 -4.091 12.129 1.00 1.10 N ATOM 0 H HIS A 32 4.289 -5.107 8.113 1.00 0.34 H new ATOM 0 HA HIS A 32 6.369 -6.185 9.815 1.00 0.51 H new ATOM 0 HB2 HIS A 32 5.451 -3.653 9.210 1.00 0.73 H new ATOM 0 HB3 HIS A 32 4.646 -3.959 10.736 1.00 0.73 H new ATOM 0 HD2 HIS A 32 7.311 -5.847 11.770 1.00 1.00 H new ATOM 0 HE1 HIS A 32 9.209 -2.047 11.858 1.00 1.37 H new ATOM 0 HE2 HIS A 32 9.328 -4.452 12.748 1.00 1.10 H new ATOM 507 N SER A 33 3.152 -6.367 10.483 1.00 0.46 N ATOM 508 CA SER A 33 2.188 -7.186 11.205 1.00 0.54 C ATOM 509 C SER A 33 2.521 -8.646 10.945 1.00 0.43 C ATOM 510 O SER A 33 2.789 -9.398 11.879 1.00 0.53 O ATOM 511 CB SER A 33 0.743 -6.854 10.809 1.00 0.64 C ATOM 512 OG SER A 33 -0.173 -7.531 11.642 1.00 0.78 O ATOM 0 H SER A 33 2.739 -5.759 9.775 1.00 0.46 H new ATOM 0 HA SER A 33 2.258 -6.976 12.272 1.00 0.54 H new ATOM 0 HB2 SER A 33 0.580 -5.779 10.880 1.00 0.64 H new ATOM 0 HB3 SER A 33 0.572 -7.135 9.770 1.00 0.64 H new ATOM 0 HG SER A 33 -1.088 -7.304 11.374 1.00 0.78 H new ATOM 518 N ASN A 34 2.573 -9.039 9.670 1.00 0.31 N ATOM 519 CA ASN A 34 2.813 -10.440 9.330 1.00 0.32 C ATOM 520 C ASN A 34 4.160 -10.913 9.852 1.00 0.23 C ATOM 521 O ASN A 34 4.278 -12.029 10.321 1.00 0.30 O ATOM 522 CB ASN A 34 2.729 -10.679 7.825 1.00 0.48 C ATOM 523 CG ASN A 34 2.830 -12.160 7.493 1.00 0.79 C ATOM 524 OD1 ASN A 34 2.168 -12.982 8.111 1.00 1.20 O ATOM 525 ND2 ASN A 34 3.635 -12.520 6.504 1.00 1.35 N ATOM 0 H ASN A 34 2.454 -8.418 8.870 1.00 0.31 H new ATOM 0 HA ASN A 34 2.026 -11.019 9.814 1.00 0.32 H new ATOM 0 HB2 ASN A 34 1.788 -10.282 7.444 1.00 0.48 H new ATOM 0 HB3 ASN A 34 3.530 -10.136 7.323 1.00 0.48 H new ATOM 0 HD21 ASN A 34 3.713 -13.503 6.242 1.00 1.35 H new ATOM 0 HD22 ASN A 34 4.176 -11.814 6.004 1.00 1.35 H new ATOM 532 N ARG A 35 5.189 -10.075 9.790 1.00 0.25 N ATOM 533 CA ARG A 35 6.509 -10.376 10.290 1.00 0.40 C ATOM 534 C ARG A 35 6.488 -10.442 11.791 1.00 0.42 C ATOM 535 O ARG A 35 7.257 -11.215 12.311 1.00 0.52 O ATOM 536 CB ARG A 35 7.570 -9.354 9.866 1.00 0.57 C ATOM 537 CG ARG A 35 8.108 -9.628 8.457 1.00 1.92 C ATOM 538 CD ARG A 35 9.000 -8.471 7.993 1.00 2.60 C ATOM 539 NE ARG A 35 10.133 -8.257 8.909 1.00 2.43 N ATOM 540 CZ ARG A 35 11.052 -7.291 8.798 1.00 2.84 C ATOM 541 NH1 ARG A 35 11.019 -6.456 7.759 1.00 3.54 N ATOM 542 NH2 ARG A 35 12.000 -7.164 9.728 1.00 3.35 N ATOM 0 H ARG A 35 5.117 -9.145 9.378 1.00 0.25 H new ATOM 0 HA ARG A 35 6.782 -11.337 9.855 1.00 0.40 H new ATOM 0 HB2 ARG A 35 7.142 -8.352 9.901 1.00 0.57 H new ATOM 0 HB3 ARG A 35 8.395 -9.373 10.578 1.00 0.57 H new ATOM 0 HG2 ARG A 35 8.676 -10.558 8.452 1.00 1.92 H new ATOM 0 HG3 ARG A 35 7.278 -9.757 7.762 1.00 1.92 H new ATOM 0 HD2 ARG A 35 9.376 -8.680 6.991 1.00 2.60 H new ATOM 0 HD3 ARG A 35 8.408 -7.558 7.927 1.00 2.60 H new ATOM 0 HE ARG A 35 10.225 -8.900 9.695 1.00 2.43 H new ATOM 0 HH11 ARG A 35 10.293 -6.554 7.049 1.00 3.54 H new ATOM 0 HH12 ARG A 35 11.720 -5.719 7.674 1.00 3.54 H new ATOM 0 HH21 ARG A 35 12.024 -7.803 10.523 1.00 3.35 H new ATOM 0 HH22 ARG A 35 12.701 -6.428 9.644 1.00 3.35 H new ATOM 556 N LYS A 36 5.693 -9.657 12.511 1.00 0.47 N ATOM 557 CA LYS A 36 5.705 -9.765 13.965 1.00 0.62 C ATOM 558 C LYS A 36 5.071 -11.090 14.389 1.00 0.50 C ATOM 559 O LYS A 36 5.579 -11.806 15.244 1.00 0.56 O ATOM 560 CB LYS A 36 5.032 -8.568 14.627 1.00 0.81 C ATOM 561 CG LYS A 36 5.788 -8.106 15.880 1.00 1.07 C ATOM 562 CD LYS A 36 6.927 -7.122 15.553 1.00 2.99 C ATOM 563 CE LYS A 36 6.477 -5.655 15.659 1.00 3.41 C ATOM 564 NZ LYS A 36 5.700 -5.188 14.488 1.00 4.69 N ATOM 0 H LYS A 36 5.053 -8.961 12.128 1.00 0.47 H new ATOM 0 HA LYS A 36 6.740 -9.756 14.307 1.00 0.62 H new ATOM 0 HB2 LYS A 36 4.973 -7.745 13.915 1.00 0.81 H new ATOM 0 HB3 LYS A 36 4.009 -8.830 14.897 1.00 0.81 H new ATOM 0 HG2 LYS A 36 5.088 -7.631 16.568 1.00 1.07 H new ATOM 0 HG3 LYS A 36 6.199 -8.975 16.393 1.00 1.07 H new ATOM 0 HD2 LYS A 36 7.760 -7.295 16.234 1.00 2.99 H new ATOM 0 HD3 LYS A 36 7.294 -7.316 14.545 1.00 2.99 H new ATOM 0 HE2 LYS A 36 5.873 -5.533 16.558 1.00 3.41 H new ATOM 0 HE3 LYS A 36 7.356 -5.022 15.778 1.00 3.41 H new ATOM 0 HZ1 LYS A 36 5.869 -4.172 14.342 1.00 4.69 H new ATOM 0 HZ2 LYS A 36 5.998 -5.714 13.642 1.00 4.69 H new ATOM 0 HZ3 LYS A 36 4.687 -5.349 14.657 1.00 4.69 H new ATOM 578 N LEU A 37 3.935 -11.410 13.775 1.00 0.42 N ATOM 579 CA LEU A 37 3.151 -12.598 14.038 1.00 0.44 C ATOM 580 C LEU A 37 3.954 -13.843 13.666 1.00 0.31 C ATOM 581 O LEU A 37 4.060 -14.798 14.429 1.00 0.39 O ATOM 582 CB LEU A 37 1.864 -12.437 13.215 1.00 0.64 C ATOM 583 CG LEU A 37 0.994 -13.690 13.159 1.00 1.44 C ATOM 584 CD1 LEU A 37 0.487 -14.086 14.547 1.00 2.52 C ATOM 585 CD2 LEU A 37 -0.199 -13.426 12.237 1.00 2.17 C ATOM 0 H LEU A 37 3.525 -10.819 13.052 1.00 0.42 H new ATOM 0 HA LEU A 37 2.899 -12.719 15.092 1.00 0.44 H new ATOM 0 HB2 LEU A 37 1.278 -11.620 13.635 1.00 0.64 H new ATOM 0 HB3 LEU A 37 2.130 -12.148 12.198 1.00 0.64 H new ATOM 0 HG LEU A 37 1.599 -14.512 12.777 1.00 1.44 H new ATOM 0 HD11 LEU A 37 -0.129 -14.982 14.468 1.00 2.52 H new ATOM 0 HD12 LEU A 37 1.336 -14.286 15.201 1.00 2.52 H new ATOM 0 HD13 LEU A 37 -0.108 -13.273 14.963 1.00 2.52 H new ATOM 0 HD21 LEU A 37 -0.827 -14.316 12.190 1.00 2.17 H new ATOM 0 HD22 LEU A 37 -0.782 -12.591 12.626 1.00 2.17 H new ATOM 0 HD23 LEU A 37 0.161 -13.183 11.237 1.00 2.17 H new ATOM 597 N MET A 38 4.537 -13.824 12.477 1.00 0.22 N ATOM 598 CA MET A 38 5.325 -14.914 11.931 1.00 0.37 C ATOM 599 C MET A 38 6.623 -15.024 12.703 1.00 0.38 C ATOM 600 O MET A 38 7.101 -16.121 12.954 1.00 0.48 O ATOM 601 CB MET A 38 5.599 -14.639 10.456 1.00 0.51 C ATOM 602 CG MET A 38 6.297 -15.804 9.755 1.00 0.82 C ATOM 603 SD MET A 38 6.705 -15.444 8.026 1.00 2.14 S ATOM 604 CE MET A 38 7.433 -17.036 7.566 1.00 2.65 C ATOM 0 H MET A 38 4.472 -13.024 11.848 1.00 0.22 H new ATOM 0 HA MET A 38 4.783 -15.856 12.020 1.00 0.37 H new ATOM 0 HB2 MET A 38 4.657 -14.428 9.950 1.00 0.51 H new ATOM 0 HB3 MET A 38 6.216 -13.745 10.367 1.00 0.51 H new ATOM 0 HG2 MET A 38 7.211 -16.051 10.295 1.00 0.82 H new ATOM 0 HG3 MET A 38 5.655 -16.684 9.796 1.00 0.82 H new ATOM 0 HE1 MET A 38 7.747 -17.004 6.523 1.00 2.65 H new ATOM 0 HE2 MET A 38 8.297 -17.238 8.199 1.00 2.65 H new ATOM 0 HE3 MET A 38 6.694 -17.826 7.698 1.00 2.65 H new ATOM 614 N GLU A 39 7.186 -13.885 13.103 1.00 0.38 N ATOM 615 CA GLU A 39 8.381 -13.898 13.947 1.00 0.54 C ATOM 616 C GLU A 39 8.098 -14.630 15.257 1.00 0.52 C ATOM 617 O GLU A 39 9.011 -15.210 15.841 1.00 0.64 O ATOM 618 CB GLU A 39 8.889 -12.468 14.159 1.00 0.69 C ATOM 619 CG GLU A 39 10.066 -12.287 15.117 1.00 0.97 C ATOM 620 CD GLU A 39 10.582 -10.845 15.021 1.00 2.02 C ATOM 621 OE1 GLU A 39 9.758 -9.916 15.202 1.00 2.58 O ATOM 622 OE2 GLU A 39 11.788 -10.681 14.731 1.00 3.15 O ATOM 0 H GLU A 39 6.842 -12.956 12.862 1.00 0.38 H new ATOM 0 HA GLU A 39 9.179 -14.448 13.448 1.00 0.54 H new ATOM 0 HB2 GLU A 39 9.176 -12.063 13.189 1.00 0.69 H new ATOM 0 HB3 GLU A 39 8.059 -11.864 14.524 1.00 0.69 H new ATOM 0 HG2 GLU A 39 9.755 -12.507 16.138 1.00 0.97 H new ATOM 0 HG3 GLU A 39 10.863 -12.988 14.868 1.00 0.97 H new ATOM 629 N ILE A 40 6.839 -14.651 15.712 1.00 0.42 N ATOM 630 CA ILE A 40 6.501 -15.418 16.903 1.00 0.48 C ATOM 631 C ILE A 40 6.440 -16.905 16.571 1.00 0.42 C ATOM 632 O ILE A 40 6.981 -17.731 17.304 1.00 0.52 O ATOM 633 CB ILE A 40 5.227 -14.876 17.586 1.00 0.59 C ATOM 634 CG1 ILE A 40 5.551 -14.522 19.049 1.00 0.79 C ATOM 635 CG2 ILE A 40 3.987 -15.784 17.549 1.00 0.60 C ATOM 636 CD1 ILE A 40 6.041 -15.713 19.889 1.00 0.84 C ATOM 0 H ILE A 40 6.058 -14.156 15.281 1.00 0.42 H new ATOM 0 HA ILE A 40 7.292 -15.296 17.644 1.00 0.48 H new ATOM 0 HB ILE A 40 4.947 -14.005 16.994 1.00 0.59 H new ATOM 0 HG12 ILE A 40 6.313 -13.743 19.063 1.00 0.79 H new ATOM 0 HG13 ILE A 40 4.660 -14.104 19.516 1.00 0.79 H new ATOM 0 HG21 ILE A 40 3.160 -15.292 18.061 1.00 0.60 H new ATOM 0 HG22 ILE A 40 3.709 -15.978 16.513 1.00 0.60 H new ATOM 0 HG23 ILE A 40 4.212 -16.727 18.047 1.00 0.60 H new ATOM 0 HD11 ILE A 40 6.247 -15.380 20.906 1.00 0.84 H new ATOM 0 HD12 ILE A 40 5.272 -16.485 19.909 1.00 0.84 H new ATOM 0 HD13 ILE A 40 6.952 -16.119 19.448 1.00 0.84 H new ATOM 648 N ILE A 41 5.779 -17.263 15.468 1.00 0.38 N ATOM 649 CA ILE A 41 5.758 -18.644 14.984 1.00 0.46 C ATOM 650 C ILE A 41 7.046 -18.883 14.183 1.00 0.60 C ATOM 651 O ILE A 41 7.034 -19.120 12.978 1.00 0.89 O ATOM 652 CB ILE A 41 4.448 -18.936 14.219 1.00 0.53 C ATOM 653 CG1 ILE A 41 3.253 -18.830 15.189 1.00 2.01 C ATOM 654 CG2 ILE A 41 4.411 -20.354 13.616 1.00 1.78 C ATOM 655 CD1 ILE A 41 1.936 -18.512 14.476 1.00 2.80 C ATOM 0 H ILE A 41 5.248 -16.611 14.891 1.00 0.38 H new ATOM 0 HA ILE A 41 5.752 -19.361 15.805 1.00 0.46 H new ATOM 0 HB ILE A 41 4.394 -18.206 13.411 1.00 0.53 H new ATOM 0 HG12 ILE A 41 3.149 -19.768 15.733 1.00 2.01 H new ATOM 0 HG13 ILE A 41 3.458 -18.054 15.927 1.00 2.01 H new ATOM 0 HG21 ILE A 41 3.467 -20.502 13.091 1.00 1.78 H new ATOM 0 HG22 ILE A 41 5.238 -20.474 12.916 1.00 1.78 H new ATOM 0 HG23 ILE A 41 4.501 -21.091 14.414 1.00 1.78 H new ATOM 0 HD11 ILE A 41 1.131 -18.450 15.209 1.00 2.80 H new ATOM 0 HD12 ILE A 41 2.026 -17.560 13.954 1.00 2.80 H new ATOM 0 HD13 ILE A 41 1.712 -19.300 13.757 1.00 2.80 H new HETATM 667 N NH2 A 42 8.187 -18.846 14.868 0.00 0.60 N TER 670 NH2 A 42