USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 456 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 TYR OH : rot -112:sc= 1.03 USER MOD Set 1.2: A 53 HIS : no HE2:sc= -0.217 K(o=0.81,f=-7.4!) USER MOD Set 2.1: A 5 ASN : amide:sc= -0.863 K(o=0.22,f=-1.4) USER MOD Set 2.2: A 13 THR OG1 : rot 132:sc= 1.08 USER MOD Single : A 1 ARG N :NH3+ 165:sc= 1.29 (180deg=1.19) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : +bothHN:sc= 0.44 K(o=0.44,f=-4.5!) USER MOD Single : A 7 GLN : amide:sc= -0.359 K(o=-0.36,f=-1.5) USER MOD Single : A 8 SER OG : rot -123:sc= 0.495 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0112 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00303 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 20:sc= 0.0896 USER MOD Single : A 22 ASN : amide:sc= 0.436 K(o=0.44,f=-0.14) USER MOD Single : A 23 SER OG : rot 180:sc= 0.13 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 154:sc= -1.09 (180deg=-1.49) USER MOD Single : A 27 LYS NZ :NH3+ -146:sc= 1.08 (180deg=-0.436) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 35 THR OG1 : rot 180:sc=-0.000555 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0411 K(o=-0.041,f=-1.8) USER MOD Single : A 57 SER OG : rot 180:sc= -0.133 USER MOD Single : A 59 LYS NZ :NH3+ -153:sc= 1.21 (180deg=1.09) USER MOD Single : A 61 ASN : amide:sc= 0.645 K(o=0.65,f=-11!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.159 4.966 12.107 1.00 0.56 N ATOM 2 CA ARG A 1 -3.379 5.505 10.977 1.00 0.42 C ATOM 3 C ARG A 1 -4.309 5.548 9.774 1.00 0.34 C ATOM 4 O ARG A 1 -5.170 4.682 9.694 1.00 0.55 O ATOM 5 CB ARG A 1 -2.184 4.588 10.701 1.00 0.63 C ATOM 6 CG ARG A 1 -1.450 4.828 9.378 1.00 1.37 C ATOM 7 CD ARG A 1 -0.634 6.127 9.307 1.00 0.88 C ATOM 8 NE ARG A 1 0.610 5.850 8.581 1.00 1.45 N ATOM 9 CZ ARG A 1 0.632 5.530 7.284 1.00 3.32 C ATOM 10 NH1 ARG A 1 -0.402 5.846 6.510 1.00 4.74 N ATOM 11 NH2 ARG A 1 1.674 4.862 6.786 1.00 3.88 N ATOM 0 H1 ARG A 1 -3.513 4.682 12.871 1.00 0.56 H new ATOM 0 H2 ARG A 1 -4.811 5.696 12.459 1.00 0.56 H new ATOM 0 H3 ARG A 1 -4.704 4.139 11.789 1.00 0.56 H new ATOM 0 HA ARG A 1 -2.996 6.502 11.195 1.00 0.42 H new ATOM 0 HB2 ARG A 1 -1.469 4.699 11.516 1.00 0.63 H new ATOM 0 HB3 ARG A 1 -2.531 3.555 10.720 1.00 0.63 H new ATOM 0 HG2 ARG A 1 -0.781 3.987 9.195 1.00 1.37 H new ATOM 0 HG3 ARG A 1 -2.183 4.834 8.571 1.00 1.37 H new ATOM 0 HD2 ARG A 1 -1.204 6.906 8.801 1.00 0.88 H new ATOM 0 HD3 ARG A 1 -0.415 6.493 10.310 1.00 0.88 H new ATOM 0 HE ARG A 1 1.494 5.904 9.087 1.00 1.45 H new ATOM 0 HH11 ARG A 1 -1.207 6.330 6.907 1.00 4.74 H new ATOM 0 HH12 ARG A 1 -0.390 5.604 5.519 1.00 4.74 H new ATOM 0 HH21 ARG A 1 2.449 4.598 7.395 1.00 3.88 H new ATOM 0 HH22 ARG A 1 1.696 4.615 5.797 1.00 3.88 H new ATOM 25 N ILE A 2 -4.176 6.527 8.875 1.00 0.31 N ATOM 26 CA ILE A 2 -5.035 6.650 7.701 1.00 0.34 C ATOM 27 C ILE A 2 -4.166 6.413 6.463 1.00 0.39 C ATOM 28 O ILE A 2 -2.946 6.589 6.537 1.00 0.61 O ATOM 29 CB ILE A 2 -5.739 8.024 7.684 1.00 0.48 C ATOM 30 CG1 ILE A 2 -6.076 8.617 9.064 1.00 0.76 C ATOM 31 CG2 ILE A 2 -6.969 8.007 6.766 1.00 0.84 C ATOM 32 CD1 ILE A 2 -7.091 7.808 9.858 1.00 1.32 C ATOM 0 H ILE A 2 -3.467 7.257 8.944 1.00 0.31 H new ATOM 0 HA ILE A 2 -5.833 5.908 7.719 1.00 0.34 H new ATOM 0 HB ILE A 2 -4.993 8.706 7.275 1.00 0.48 H new ATOM 0 HG12 ILE A 2 -5.158 8.699 9.646 1.00 0.76 H new ATOM 0 HG13 ILE A 2 -6.459 9.628 8.929 1.00 0.76 H new ATOM 0 HG21 ILE A 2 -7.443 8.988 6.775 1.00 0.84 H new ATOM 0 HG22 ILE A 2 -6.661 7.762 5.749 1.00 0.84 H new ATOM 0 HG23 ILE A 2 -7.677 7.258 7.121 1.00 0.84 H new ATOM 0 HD11 ILE A 2 -7.273 8.293 10.817 1.00 1.32 H new ATOM 0 HD12 ILE A 2 -8.025 7.747 9.299 1.00 1.32 H new ATOM 0 HD13 ILE A 2 -6.703 6.803 10.027 1.00 1.32 H new ATOM 44 N CYS A 3 -4.758 5.957 5.352 1.00 0.56 N ATOM 45 CA CYS A 3 -4.057 5.722 4.093 1.00 0.68 C ATOM 46 C CYS A 3 -5.047 5.596 2.945 1.00 0.57 C ATOM 47 O CYS A 3 -6.257 5.535 3.173 1.00 0.64 O ATOM 48 CB CYS A 3 -3.204 4.460 4.199 1.00 0.80 C ATOM 49 SG CYS A 3 -1.453 4.755 3.907 1.00 2.05 S ATOM 0 H CYS A 3 -5.753 5.739 5.307 1.00 0.56 H new ATOM 0 HA CYS A 3 -3.406 6.573 3.892 1.00 0.68 H new ATOM 0 HB2 CYS A 3 -3.331 4.026 5.191 1.00 0.80 H new ATOM 0 HB3 CYS A 3 -3.566 3.724 3.481 1.00 0.80 H new ATOM 54 N TYR A 4 -4.532 5.543 1.716 1.00 0.52 N ATOM 55 CA TYR A 4 -5.331 5.298 0.526 1.00 0.54 C ATOM 56 C TYR A 4 -5.568 3.800 0.346 1.00 0.54 C ATOM 57 O TYR A 4 -4.762 2.985 0.794 1.00 0.59 O ATOM 58 CB TYR A 4 -4.649 5.899 -0.705 1.00 0.65 C ATOM 59 CG TYR A 4 -4.659 7.415 -0.717 1.00 0.64 C ATOM 60 CD1 TYR A 4 -5.858 8.115 -0.966 1.00 2.29 C ATOM 61 CD2 TYR A 4 -3.482 8.133 -0.449 1.00 1.60 C ATOM 62 CE1 TYR A 4 -5.865 9.518 -0.983 1.00 2.29 C ATOM 63 CE2 TYR A 4 -3.480 9.535 -0.545 1.00 1.67 C ATOM 64 CZ TYR A 4 -4.674 10.230 -0.776 1.00 0.83 C ATOM 65 OH TYR A 4 -4.680 11.589 -0.850 1.00 1.03 O ATOM 0 H TYR A 4 -3.539 5.671 1.522 1.00 0.52 H new ATOM 0 HA TYR A 4 -6.300 5.782 0.646 1.00 0.54 H new ATOM 0 HB2 TYR A 4 -3.618 5.549 -0.747 1.00 0.65 H new ATOM 0 HB3 TYR A 4 -5.147 5.532 -1.603 1.00 0.65 H new ATOM 0 HD1 TYR A 4 -6.773 7.570 -1.144 1.00 2.29 H new ATOM 0 HD2 TYR A 4 -2.580 7.609 -0.170 1.00 1.60 H new ATOM 0 HE1 TYR A 4 -6.789 10.051 -1.156 1.00 2.29 H new ATOM 0 HE2 TYR A 4 -2.553 10.079 -0.440 1.00 1.67 H new ATOM 0 HH TYR A 4 -3.777 11.930 -0.681 1.00 1.03 H new ATOM 75 N ASN A 5 -6.677 3.454 -0.319 1.00 0.54 N ATOM 76 CA ASN A 5 -7.022 2.078 -0.681 1.00 0.54 C ATOM 77 C ASN A 5 -7.624 1.991 -2.092 1.00 0.61 C ATOM 78 O ASN A 5 -8.327 1.032 -2.396 1.00 0.89 O ATOM 79 CB ASN A 5 -7.983 1.476 0.359 1.00 0.58 C ATOM 80 CG ASN A 5 -9.322 2.205 0.392 1.00 0.79 C ATOM 81 OD1 ASN A 5 -10.263 1.881 -0.326 1.00 1.78 O ATOM 82 ND2 ASN A 5 -9.423 3.215 1.244 1.00 1.68 N ATOM 0 H ASN A 5 -7.371 4.136 -0.625 1.00 0.54 H new ATOM 0 HA ASN A 5 -6.100 1.497 -0.687 1.00 0.54 H new ATOM 0 HB2 ASN A 5 -8.149 0.423 0.131 1.00 0.58 H new ATOM 0 HB3 ASN A 5 -7.522 1.520 1.346 1.00 0.58 H new ATOM 0 HD21 ASN A 5 -10.295 3.740 1.312 1.00 1.68 H new ATOM 0 HD22 ASN A 5 -8.629 3.468 1.832 1.00 1.68 H new ATOM 89 N HIS A 6 -7.357 2.972 -2.964 1.00 0.58 N ATOM 90 CA HIS A 6 -7.817 2.889 -4.353 1.00 0.63 C ATOM 91 C HIS A 6 -6.938 1.921 -5.138 1.00 0.60 C ATOM 92 O HIS A 6 -5.825 1.613 -4.714 1.00 0.85 O ATOM 93 CB HIS A 6 -7.916 4.270 -5.031 1.00 0.77 C ATOM 94 CG HIS A 6 -6.683 5.147 -4.982 1.00 0.84 C ATOM 95 ND1 HIS A 6 -5.805 5.433 -6.021 1.00 1.85 N ATOM 96 CD2 HIS A 6 -6.347 5.941 -3.924 1.00 1.22 C ATOM 97 CE1 HIS A 6 -4.918 6.351 -5.565 1.00 1.45 C ATOM 98 NE2 HIS A 6 -5.225 6.656 -4.294 1.00 0.90 N ATOM 0 H HIS A 6 -6.834 3.818 -2.737 1.00 0.58 H new ATOM 0 HA HIS A 6 -8.834 2.498 -4.345 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -8.182 4.116 -6.077 1.00 0.77 H new ATOM 0 HB3 HIS A 6 -8.739 4.816 -4.570 1.00 0.77 H new ATOM 0 HD1 HIS A 6 -5.825 5.026 -6.956 1.00 1.85 H new ATOM 0 HD2 HIS A 6 -6.862 5.999 -2.976 1.00 1.22 H new ATOM 0 HE1 HIS A 6 -4.099 6.769 -6.131 1.00 1.45 H new ATOM 0 HE2 HIS A 6 -4.714 7.308 -3.700 1.00 0.90 H new ATOM 107 N GLN A 7 -7.431 1.475 -6.298 1.00 0.60 N ATOM 108 CA GLN A 7 -6.666 0.673 -7.240 1.00 0.60 C ATOM 109 C GLN A 7 -5.659 1.610 -7.927 1.00 1.13 C ATOM 110 O GLN A 7 -4.867 2.255 -7.248 1.00 2.41 O ATOM 111 CB GLN A 7 -7.658 -0.037 -8.186 1.00 1.37 C ATOM 112 CG GLN A 7 -7.047 -1.219 -8.960 1.00 2.22 C ATOM 113 CD GLN A 7 -6.806 -2.452 -8.087 1.00 2.52 C ATOM 114 OE1 GLN A 7 -7.012 -2.430 -6.878 1.00 2.93 O ATOM 115 NE2 GLN A 7 -6.399 -3.561 -8.698 1.00 3.84 N ATOM 0 H GLN A 7 -8.384 1.667 -6.607 1.00 0.60 H new ATOM 0 HA GLN A 7 -6.084 -0.121 -6.773 1.00 0.60 H new ATOM 0 HB2 GLN A 7 -8.506 -0.397 -7.603 1.00 1.37 H new ATOM 0 HB3 GLN A 7 -8.047 0.689 -8.900 1.00 1.37 H new ATOM 0 HG2 GLN A 7 -7.710 -1.488 -9.782 1.00 2.22 H new ATOM 0 HG3 GLN A 7 -6.102 -0.905 -9.403 1.00 2.22 H new ATOM 0 HE21 GLN A 7 -6.234 -3.557 -9.704 1.00 3.84 H new ATOM 0 HE22 GLN A 7 -6.252 -4.415 -8.160 1.00 3.84 H new ATOM 124 N SER A 8 -5.706 1.749 -9.254 1.00 1.18 N ATOM 125 CA SER A 8 -4.951 2.723 -10.034 1.00 2.01 C ATOM 126 C SER A 8 -5.351 4.165 -9.739 1.00 3.70 C ATOM 127 O SER A 8 -5.888 4.479 -8.673 1.00 5.19 O ATOM 128 CB SER A 8 -5.025 2.343 -11.527 1.00 2.13 C ATOM 129 OG SER A 8 -4.135 3.120 -12.312 1.00 3.54 O ATOM 0 H SER A 8 -6.299 1.158 -9.837 1.00 1.18 H new ATOM 0 HA SER A 8 -3.905 2.684 -9.731 1.00 2.01 H new ATOM 0 HB2 SER A 8 -4.786 1.286 -11.646 1.00 2.13 H new ATOM 0 HB3 SER A 8 -6.044 2.482 -11.888 1.00 2.13 H new ATOM 0 HG SER A 8 -4.638 3.583 -13.014 1.00 3.54 H new ATOM 135 N THR A 9 -5.109 5.053 -10.701 1.00 3.93 N ATOM 136 CA THR A 9 -5.535 6.446 -10.679 1.00 5.39 C ATOM 137 C THR A 9 -7.034 6.497 -11.016 1.00 4.17 C ATOM 138 O THR A 9 -7.480 7.268 -11.859 1.00 4.98 O ATOM 139 CB THR A 9 -4.636 7.262 -11.627 1.00 7.61 C ATOM 140 OG1 THR A 9 -3.286 6.887 -11.415 1.00 8.80 O ATOM 141 CG2 THR A 9 -4.737 8.767 -11.362 1.00 9.06 C ATOM 0 H THR A 9 -4.592 4.811 -11.546 1.00 3.93 H new ATOM 0 HA THR A 9 -5.420 6.901 -9.695 1.00 5.39 H new ATOM 0 HB THR A 9 -4.965 7.057 -12.646 1.00 7.61 H new ATOM 0 HG1 THR A 9 -2.706 7.400 -12.015 1.00 8.80 H new ATOM 0 HG21 THR A 9 -4.086 9.303 -12.053 1.00 9.06 H new ATOM 0 HG22 THR A 9 -5.767 9.093 -11.506 1.00 9.06 H new ATOM 0 HG23 THR A 9 -4.430 8.978 -10.338 1.00 9.06 H new ATOM 149 N THR A 10 -7.794 5.624 -10.351 1.00 2.60 N ATOM 150 CA THR A 10 -9.244 5.516 -10.404 1.00 1.88 C ATOM 151 C THR A 10 -9.804 6.053 -9.081 1.00 1.15 C ATOM 152 O THR A 10 -9.037 6.571 -8.271 1.00 1.18 O ATOM 153 CB THR A 10 -9.619 4.047 -10.663 1.00 2.82 C ATOM 154 OG1 THR A 10 -8.906 3.186 -9.790 1.00 3.52 O ATOM 155 CG2 THR A 10 -9.341 3.656 -12.118 1.00 3.52 C ATOM 0 H THR A 10 -7.382 4.933 -9.724 1.00 2.60 H new ATOM 0 HA THR A 10 -9.674 6.105 -11.214 1.00 1.88 H new ATOM 0 HB THR A 10 -10.687 3.940 -10.472 1.00 2.82 H new ATOM 0 HG1 THR A 10 -9.159 2.256 -9.969 1.00 3.52 H new ATOM 0 HG21 THR A 10 -9.615 2.613 -12.273 1.00 3.52 H new ATOM 0 HG22 THR A 10 -9.929 4.288 -12.783 1.00 3.52 H new ATOM 0 HG23 THR A 10 -8.281 3.789 -12.334 1.00 3.52 H new ATOM 163 N ARG A 11 -11.128 5.930 -8.880 1.00 1.32 N ATOM 164 CA ARG A 11 -11.880 6.415 -7.723 1.00 1.71 C ATOM 165 C ARG A 11 -11.033 6.448 -6.443 1.00 1.31 C ATOM 166 O ARG A 11 -10.780 5.408 -5.839 1.00 1.40 O ATOM 167 CB ARG A 11 -13.134 5.548 -7.512 1.00 2.88 C ATOM 168 CG ARG A 11 -14.110 6.217 -6.530 1.00 3.59 C ATOM 169 CD ARG A 11 -15.292 5.312 -6.159 1.00 5.23 C ATOM 170 NE ARG A 11 -14.891 4.241 -5.228 1.00 7.03 N ATOM 171 CZ ARG A 11 -14.621 2.959 -5.534 1.00 8.67 C ATOM 172 NH1 ARG A 11 -14.654 2.543 -6.804 1.00 8.96 N ATOM 173 NH2 ARG A 11 -14.318 2.092 -4.561 1.00 10.48 N ATOM 0 H ARG A 11 -11.728 5.464 -9.560 1.00 1.32 H new ATOM 0 HA ARG A 11 -12.175 7.443 -7.935 1.00 1.71 H new ATOM 0 HB2 ARG A 11 -13.631 5.383 -8.468 1.00 2.88 H new ATOM 0 HB3 ARG A 11 -12.843 4.569 -7.131 1.00 2.88 H new ATOM 0 HG2 ARG A 11 -13.573 6.495 -5.623 1.00 3.59 H new ATOM 0 HG3 ARG A 11 -14.488 7.139 -6.972 1.00 3.59 H new ATOM 0 HD2 ARG A 11 -16.081 5.912 -5.705 1.00 5.23 H new ATOM 0 HD3 ARG A 11 -15.709 4.870 -7.064 1.00 5.23 H new ATOM 0 HE ARG A 11 -14.809 4.500 -4.245 1.00 7.03 H new ATOM 0 HH11 ARG A 11 -14.885 3.199 -7.550 1.00 8.96 H new ATOM 0 HH12 ARG A 11 -14.448 1.569 -7.027 1.00 8.96 H new ATOM 0 HH21 ARG A 11 -14.292 2.404 -3.590 1.00 10.48 H new ATOM 0 HH22 ARG A 11 -14.113 1.119 -4.790 1.00 10.48 H new ATOM 187 N ALA A 12 -10.603 7.645 -6.038 1.00 1.23 N ATOM 188 CA ALA A 12 -9.794 7.830 -4.844 1.00 1.15 C ATOM 189 C ALA A 12 -10.601 7.441 -3.603 1.00 1.11 C ATOM 190 O ALA A 12 -11.693 7.963 -3.393 1.00 1.59 O ATOM 191 CB ALA A 12 -9.320 9.282 -4.771 1.00 1.72 C ATOM 0 H ALA A 12 -10.810 8.512 -6.534 1.00 1.23 H new ATOM 0 HA ALA A 12 -8.916 7.185 -4.886 1.00 1.15 H new ATOM 0 HB1 ALA A 12 -8.713 9.422 -3.876 1.00 1.72 H new ATOM 0 HB2 ALA A 12 -8.724 9.515 -5.654 1.00 1.72 H new ATOM 0 HB3 ALA A 12 -10.184 9.945 -4.731 1.00 1.72 H new ATOM 197 N THR A 13 -10.063 6.532 -2.785 1.00 0.81 N ATOM 198 CA THR A 13 -10.652 6.109 -1.527 1.00 0.89 C ATOM 199 C THR A 13 -9.563 6.083 -0.457 1.00 0.72 C ATOM 200 O THR A 13 -8.430 5.677 -0.731 1.00 0.71 O ATOM 201 CB THR A 13 -11.281 4.719 -1.676 1.00 1.09 C ATOM 202 OG1 THR A 13 -10.356 3.824 -2.264 1.00 1.10 O ATOM 203 CG2 THR A 13 -12.536 4.753 -2.548 1.00 1.32 C ATOM 0 H THR A 13 -9.182 6.062 -2.992 1.00 0.81 H new ATOM 0 HA THR A 13 -11.436 6.809 -1.236 1.00 0.89 H new ATOM 0 HB THR A 13 -11.555 4.385 -0.675 1.00 1.09 H new ATOM 0 HG1 THR A 13 -10.325 2.996 -1.741 1.00 1.10 H new ATOM 0 HG21 THR A 13 -12.951 3.748 -2.628 1.00 1.32 H new ATOM 0 HG22 THR A 13 -13.275 5.415 -2.097 1.00 1.32 H new ATOM 0 HG23 THR A 13 -12.279 5.120 -3.542 1.00 1.32 H new ATOM 211 N THR A 14 -9.926 6.515 0.752 1.00 0.70 N ATOM 212 CA THR A 14 -9.105 6.498 1.951 1.00 0.60 C ATOM 213 C THR A 14 -9.733 5.544 2.961 1.00 0.60 C ATOM 214 O THR A 14 -10.930 5.269 2.877 1.00 0.80 O ATOM 215 CB THR A 14 -9.019 7.918 2.524 1.00 0.75 C ATOM 216 OG1 THR A 14 -10.302 8.517 2.512 1.00 0.91 O ATOM 217 CG2 THR A 14 -8.076 8.781 1.684 1.00 0.84 C ATOM 0 H THR A 14 -10.852 6.906 0.924 1.00 0.70 H new ATOM 0 HA THR A 14 -8.096 6.156 1.720 1.00 0.60 H new ATOM 0 HB THR A 14 -8.640 7.851 3.544 1.00 0.75 H new ATOM 0 HG1 THR A 14 -10.243 9.423 2.880 1.00 0.91 H new ATOM 0 HG21 THR A 14 -8.028 9.785 2.106 1.00 0.84 H new ATOM 0 HG22 THR A 14 -7.080 8.339 1.686 1.00 0.84 H new ATOM 0 HG23 THR A 14 -8.447 8.835 0.661 1.00 0.84 H new ATOM 225 N LYS A 15 -8.935 5.005 3.883 1.00 0.54 N ATOM 226 CA LYS A 15 -9.407 4.165 4.973 1.00 0.53 C ATOM 227 C LYS A 15 -8.409 4.270 6.119 1.00 0.46 C ATOM 228 O LYS A 15 -7.319 4.824 5.957 1.00 0.47 O ATOM 229 CB LYS A 15 -9.616 2.717 4.488 1.00 0.61 C ATOM 230 CG LYS A 15 -10.312 1.776 5.482 1.00 2.06 C ATOM 231 CD LYS A 15 -10.872 0.528 4.786 1.00 2.29 C ATOM 232 CE LYS A 15 -11.602 -0.346 5.821 1.00 3.29 C ATOM 233 NZ LYS A 15 -12.215 -1.549 5.218 1.00 3.99 N ATOM 0 H LYS A 15 -7.925 5.145 3.889 1.00 0.54 H new ATOM 0 HA LYS A 15 -10.379 4.503 5.332 1.00 0.53 H new ATOM 0 HB2 LYS A 15 -10.201 2.742 3.569 1.00 0.61 H new ATOM 0 HB3 LYS A 15 -8.644 2.294 4.235 1.00 0.61 H new ATOM 0 HG2 LYS A 15 -9.604 1.475 6.255 1.00 2.06 H new ATOM 0 HG3 LYS A 15 -11.122 2.308 5.981 1.00 2.06 H new ATOM 0 HD2 LYS A 15 -11.557 0.818 3.990 1.00 2.29 H new ATOM 0 HD3 LYS A 15 -10.064 -0.037 4.321 1.00 2.29 H new ATOM 0 HE2 LYS A 15 -10.898 -0.651 6.595 1.00 3.29 H new ATOM 0 HE3 LYS A 15 -12.376 0.246 6.309 1.00 3.29 H new ATOM 0 HZ1 LYS A 15 -12.693 -2.102 5.957 1.00 3.99 H new ATOM 0 HZ2 LYS A 15 -12.908 -1.262 4.498 1.00 3.99 H new ATOM 0 HZ3 LYS A 15 -11.475 -2.130 4.774 1.00 3.99 H new ATOM 247 N SER A 16 -8.824 3.748 7.270 1.00 0.50 N ATOM 248 CA SER A 16 -8.057 3.700 8.503 1.00 0.46 C ATOM 249 C SER A 16 -7.514 2.287 8.710 1.00 0.68 C ATOM 250 O SER A 16 -8.135 1.319 8.274 1.00 1.13 O ATOM 251 CB SER A 16 -8.927 4.144 9.684 1.00 0.57 C ATOM 252 OG SER A 16 -8.142 4.329 10.845 1.00 0.64 O ATOM 0 H SER A 16 -9.748 3.328 7.369 1.00 0.50 H new ATOM 0 HA SER A 16 -7.213 4.387 8.438 1.00 0.46 H new ATOM 0 HB2 SER A 16 -9.440 5.073 9.435 1.00 0.57 H new ATOM 0 HB3 SER A 16 -9.697 3.396 9.876 1.00 0.57 H new ATOM 0 HG SER A 16 -7.203 4.446 10.590 1.00 0.64 H new ATOM 258 N CYS A 17 -6.367 2.196 9.375 1.00 0.54 N ATOM 259 CA CYS A 17 -5.646 0.982 9.727 1.00 0.84 C ATOM 260 C CYS A 17 -4.861 1.256 11.010 1.00 0.59 C ATOM 261 O CYS A 17 -4.716 2.422 11.399 1.00 0.48 O ATOM 262 CB CYS A 17 -4.772 0.520 8.582 1.00 1.31 C ATOM 263 SG CYS A 17 -5.668 -0.527 7.403 1.00 2.79 S ATOM 0 H CYS A 17 -5.883 3.031 9.705 1.00 0.54 H new ATOM 0 HA CYS A 17 -6.338 0.160 9.912 1.00 0.84 H new ATOM 0 HB2 CYS A 17 -4.373 1.390 8.060 1.00 1.31 H new ATOM 0 HB3 CYS A 17 -3.920 -0.032 8.979 1.00 1.31 H new ATOM 268 N GLU A 20 -4.399 0.211 11.697 1.00 0.78 N ATOM 269 CA GLU A 20 -3.756 0.340 12.991 1.00 0.88 C ATOM 270 C GLU A 20 -2.245 0.489 12.827 1.00 0.76 C ATOM 271 O GLU A 20 -1.627 1.314 13.500 1.00 0.85 O ATOM 272 CB GLU A 20 -4.185 -0.827 13.886 1.00 1.26 C ATOM 273 CG GLU A 20 -3.879 -2.231 13.350 1.00 1.53 C ATOM 274 CD GLU A 20 -4.402 -3.283 14.317 1.00 2.71 C ATOM 275 OE1 GLU A 20 -5.642 -3.448 14.348 1.00 2.93 O ATOM 276 OE2 GLU A 20 -3.562 -3.873 15.029 1.00 4.17 O ATOM 0 H GLU A 20 -4.464 -0.751 11.364 1.00 0.78 H new ATOM 0 HA GLU A 20 -4.078 1.252 13.494 1.00 0.88 H new ATOM 0 HB2 GLU A 20 -3.698 -0.715 14.854 1.00 1.26 H new ATOM 0 HB3 GLU A 20 -5.259 -0.751 14.059 1.00 1.26 H new ATOM 0 HG2 GLU A 20 -4.340 -2.364 12.371 1.00 1.53 H new ATOM 0 HG3 GLU A 20 -2.804 -2.351 13.215 1.00 1.53 H new ATOM 283 N GLU A 21 -1.661 -0.273 11.902 1.00 0.66 N ATOM 284 CA GLU A 21 -0.256 -0.203 11.551 1.00 0.54 C ATOM 285 C GLU A 21 0.116 1.232 11.178 1.00 0.45 C ATOM 286 O GLU A 21 -0.653 1.929 10.520 1.00 0.50 O ATOM 287 CB GLU A 21 0.063 -1.116 10.360 1.00 0.49 C ATOM 288 CG GLU A 21 -0.626 -2.490 10.386 1.00 0.80 C ATOM 289 CD GLU A 21 -1.969 -2.507 9.657 1.00 2.66 C ATOM 290 OE1 GLU A 21 -2.924 -1.890 10.187 1.00 4.19 O ATOM 291 OE2 GLU A 21 -2.008 -3.117 8.571 1.00 3.29 O ATOM 0 H GLU A 21 -2.173 -0.973 11.365 1.00 0.66 H new ATOM 0 HA GLU A 21 0.320 -0.531 12.416 1.00 0.54 H new ATOM 0 HB2 GLU A 21 -0.222 -0.602 9.442 1.00 0.49 H new ATOM 0 HB3 GLU A 21 1.141 -1.269 10.318 1.00 0.49 H new ATOM 0 HG2 GLU A 21 0.035 -3.229 9.933 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -0.779 -2.792 11.422 1.00 0.80 H new ATOM 298 N ASN A 22 1.323 1.660 11.546 1.00 0.59 N ATOM 299 CA ASN A 22 1.840 2.976 11.177 1.00 0.65 C ATOM 300 C ASN A 22 2.351 2.963 9.728 1.00 0.49 C ATOM 301 O ASN A 22 2.564 4.026 9.133 1.00 0.58 O ATOM 302 CB ASN A 22 2.922 3.411 12.178 1.00 1.01 C ATOM 303 CG ASN A 22 3.169 4.922 12.199 1.00 2.40 C ATOM 304 OD1 ASN A 22 2.957 5.565 13.219 1.00 3.77 O ATOM 305 ND2 ASN A 22 3.620 5.518 11.100 1.00 3.02 N ATOM 0 H ASN A 22 1.969 1.105 12.107 1.00 0.59 H new ATOM 0 HA ASN A 22 1.037 3.712 11.223 1.00 0.65 H new ATOM 0 HB2 ASN A 22 2.632 3.085 13.177 1.00 1.01 H new ATOM 0 HB3 ASN A 22 3.855 2.903 11.935 1.00 1.01 H new ATOM 0 HD21 ASN A 22 3.794 6.523 11.100 1.00 3.02 H new ATOM 0 HD22 ASN A 22 3.792 4.970 10.257 1.00 3.02 H new ATOM 312 N SER A 23 2.568 1.781 9.146 1.00 0.42 N ATOM 313 CA SER A 23 3.033 1.599 7.785 1.00 0.39 C ATOM 314 C SER A 23 1.875 1.498 6.794 1.00 0.36 C ATOM 315 O SER A 23 0.729 1.246 7.168 1.00 0.36 O ATOM 316 CB SER A 23 3.884 0.329 7.737 1.00 0.48 C ATOM 317 OG SER A 23 3.414 -0.612 8.691 1.00 1.12 O ATOM 0 H SER A 23 2.417 0.898 9.634 1.00 0.42 H new ATOM 0 HA SER A 23 3.622 2.468 7.493 1.00 0.39 H new ATOM 0 HB2 SER A 23 3.846 -0.105 6.738 1.00 0.48 H new ATOM 0 HB3 SER A 23 4.927 0.573 7.939 1.00 0.48 H new ATOM 0 HG SER A 23 3.965 -1.422 8.651 1.00 1.12 H new ATOM 323 N CYS A 24 2.207 1.690 5.517 1.00 0.44 N ATOM 324 CA CYS A 24 1.369 1.334 4.380 1.00 0.55 C ATOM 325 C CYS A 24 2.242 0.769 3.287 1.00 0.61 C ATOM 326 O CYS A 24 3.464 0.894 3.365 1.00 0.76 O ATOM 327 CB CYS A 24 0.622 2.543 3.826 1.00 0.67 C ATOM 328 SG CYS A 24 -0.569 3.220 4.964 1.00 0.97 S ATOM 0 H CYS A 24 3.094 2.111 5.241 1.00 0.44 H new ATOM 0 HA CYS A 24 0.636 0.602 4.719 1.00 0.55 H new ATOM 0 HB2 CYS A 24 1.343 3.317 3.563 1.00 0.67 H new ATOM 0 HB3 CYS A 24 0.112 2.256 2.906 1.00 0.67 H new ATOM 333 N TYR A 25 1.613 0.210 2.251 1.00 0.54 N ATOM 334 CA TYR A 25 2.292 -0.337 1.096 1.00 0.54 C ATOM 335 C TYR A 25 1.550 -0.025 -0.195 1.00 0.48 C ATOM 336 O TYR A 25 0.334 0.198 -0.196 1.00 0.53 O ATOM 337 CB TYR A 25 2.524 -1.841 1.270 1.00 0.57 C ATOM 338 CG TYR A 25 1.298 -2.710 1.072 1.00 0.56 C ATOM 339 CD1 TYR A 25 0.278 -2.715 2.042 1.00 1.77 C ATOM 340 CD2 TYR A 25 1.215 -3.583 -0.031 1.00 1.77 C ATOM 341 CE1 TYR A 25 -0.798 -3.610 1.926 1.00 1.91 C ATOM 342 CE2 TYR A 25 0.154 -4.498 -0.125 1.00 1.75 C ATOM 343 CZ TYR A 25 -0.864 -4.498 0.841 1.00 0.88 C ATOM 344 OH TYR A 25 -1.838 -5.452 0.810 1.00 1.20 O ATOM 0 H TYR A 25 0.598 0.128 2.200 1.00 0.54 H new ATOM 0 HA TYR A 25 3.266 0.146 1.020 1.00 0.54 H new ATOM 0 HB2 TYR A 25 3.292 -2.158 0.565 1.00 0.57 H new ATOM 0 HB3 TYR A 25 2.918 -2.018 2.271 1.00 0.57 H new ATOM 0 HD1 TYR A 25 0.323 -2.030 2.876 1.00 1.77 H new ATOM 0 HD2 TYR A 25 1.968 -3.548 -0.805 1.00 1.77 H new ATOM 0 HE1 TYR A 25 -1.577 -3.615 2.674 1.00 1.91 H new ATOM 0 HE2 TYR A 25 0.121 -5.203 -0.942 1.00 1.75 H new ATOM 0 HH TYR A 25 -1.748 -5.985 -0.007 1.00 1.20 H new ATOM 354 N LYS A 26 2.319 0.002 -1.288 1.00 0.41 N ATOM 355 CA LYS A 26 1.822 0.165 -2.638 1.00 0.33 C ATOM 356 C LYS A 26 2.442 -0.953 -3.470 1.00 0.38 C ATOM 357 O LYS A 26 3.655 -1.155 -3.383 1.00 0.52 O ATOM 358 CB LYS A 26 2.253 1.550 -3.133 1.00 0.47 C ATOM 359 CG LYS A 26 1.751 1.854 -4.547 1.00 0.81 C ATOM 360 CD LYS A 26 1.990 3.342 -4.849 1.00 1.52 C ATOM 361 CE LYS A 26 2.379 3.622 -6.305 1.00 1.25 C ATOM 362 NZ LYS A 26 1.419 3.088 -7.282 1.00 2.27 N ATOM 0 H LYS A 26 3.334 -0.093 -1.245 1.00 0.41 H new ATOM 0 HA LYS A 26 0.736 0.104 -2.705 1.00 0.33 H new ATOM 0 HB2 LYS A 26 1.878 2.310 -2.447 1.00 0.47 H new ATOM 0 HB3 LYS A 26 3.341 1.615 -3.116 1.00 0.47 H new ATOM 0 HG2 LYS A 26 2.273 1.233 -5.274 1.00 0.81 H new ATOM 0 HG3 LYS A 26 0.690 1.618 -4.630 1.00 0.81 H new ATOM 0 HD2 LYS A 26 1.086 3.902 -4.610 1.00 1.52 H new ATOM 0 HD3 LYS A 26 2.778 3.714 -4.194 1.00 1.52 H new ATOM 0 HE2 LYS A 26 2.470 4.699 -6.448 1.00 1.25 H new ATOM 0 HE3 LYS A 26 3.361 3.191 -6.500 1.00 1.25 H new ATOM 0 HZ1 LYS A 26 1.468 3.647 -8.158 1.00 2.27 H new ATOM 0 HZ2 LYS A 26 1.651 2.096 -7.490 1.00 2.27 H new ATOM 0 HZ3 LYS A 26 0.457 3.143 -6.890 1.00 2.27 H new ATOM 376 N LYS A 27 1.640 -1.634 -4.287 1.00 0.47 N ATOM 377 CA LYS A 27 2.053 -2.738 -5.143 1.00 0.59 C ATOM 378 C LYS A 27 1.634 -2.433 -6.580 1.00 0.56 C ATOM 379 O LYS A 27 0.599 -1.801 -6.779 1.00 0.62 O ATOM 380 CB LYS A 27 1.424 -4.034 -4.599 1.00 0.76 C ATOM 381 CG LYS A 27 1.225 -5.135 -5.654 1.00 1.79 C ATOM 382 CD LYS A 27 0.899 -6.477 -4.975 1.00 1.69 C ATOM 383 CE LYS A 27 -0.231 -7.277 -5.640 1.00 2.67 C ATOM 384 NZ LYS A 27 -1.560 -6.733 -5.300 1.00 3.20 N ATOM 0 H LYS A 27 0.646 -1.421 -4.372 1.00 0.47 H new ATOM 0 HA LYS A 27 3.135 -2.868 -5.143 1.00 0.59 H new ATOM 0 HB2 LYS A 27 2.056 -4.423 -3.801 1.00 0.76 H new ATOM 0 HB3 LYS A 27 0.458 -3.796 -4.154 1.00 0.76 H new ATOM 0 HG2 LYS A 27 0.417 -4.857 -6.331 1.00 1.79 H new ATOM 0 HG3 LYS A 27 2.127 -5.236 -6.258 1.00 1.79 H new ATOM 0 HD2 LYS A 27 1.800 -7.090 -4.962 1.00 1.69 H new ATOM 0 HD3 LYS A 27 0.628 -6.286 -3.937 1.00 1.69 H new ATOM 0 HE2 LYS A 27 -0.098 -7.263 -6.722 1.00 2.67 H new ATOM 0 HE3 LYS A 27 -0.173 -8.319 -5.325 1.00 2.67 H new ATOM 0 HZ1 LYS A 27 -2.248 -7.511 -5.237 1.00 3.20 H new ATOM 0 HZ2 LYS A 27 -1.510 -6.240 -4.386 1.00 3.20 H new ATOM 0 HZ3 LYS A 27 -1.861 -6.064 -6.038 1.00 3.20 H new ATOM 398 N TYR A 28 2.415 -2.864 -7.581 1.00 0.52 N ATOM 399 CA TYR A 28 2.042 -2.754 -8.973 1.00 0.44 C ATOM 400 C TYR A 28 2.581 -3.890 -9.849 1.00 0.47 C ATOM 401 O TYR A 28 3.579 -4.525 -9.506 1.00 0.57 O ATOM 402 CB TYR A 28 2.442 -1.374 -9.490 1.00 0.68 C ATOM 403 CG TYR A 28 3.786 -0.751 -9.130 1.00 0.93 C ATOM 404 CD1 TYR A 28 4.956 -1.518 -8.938 1.00 1.64 C ATOM 405 CD2 TYR A 28 3.882 0.654 -9.130 1.00 2.33 C ATOM 406 CE1 TYR A 28 6.175 -0.882 -8.639 1.00 1.72 C ATOM 407 CE2 TYR A 28 5.102 1.288 -8.838 1.00 2.69 C ATOM 408 CZ TYR A 28 6.249 0.520 -8.590 1.00 1.77 C ATOM 409 OH TYR A 28 7.361 1.139 -8.107 1.00 2.17 O ATOM 0 H TYR A 28 3.326 -3.299 -7.432 1.00 0.52 H new ATOM 0 HA TYR A 28 0.959 -2.861 -9.039 1.00 0.44 H new ATOM 0 HB2 TYR A 28 2.393 -1.416 -10.578 1.00 0.68 H new ATOM 0 HB3 TYR A 28 1.671 -0.677 -9.163 1.00 0.68 H new ATOM 0 HD1 TYR A 28 4.915 -2.594 -9.021 1.00 1.64 H new ATOM 0 HD2 TYR A 28 3.010 1.250 -9.356 1.00 2.33 H new ATOM 0 HE1 TYR A 28 7.057 -1.474 -8.446 1.00 1.72 H new ATOM 0 HE2 TYR A 28 5.156 2.366 -8.805 1.00 2.69 H new ATOM 0 HH TYR A 28 7.145 1.588 -7.263 1.00 2.17 H new ATOM 419 N TRP A 29 1.919 -4.126 -10.989 1.00 0.46 N ATOM 420 CA TRP A 29 2.381 -5.005 -12.052 1.00 0.54 C ATOM 421 C TRP A 29 1.929 -4.437 -13.395 1.00 0.61 C ATOM 422 O TRP A 29 0.865 -3.818 -13.470 1.00 0.62 O ATOM 423 CB TRP A 29 1.823 -6.417 -11.875 1.00 0.73 C ATOM 424 CG TRP A 29 0.331 -6.568 -11.979 1.00 0.93 C ATOM 425 CD1 TRP A 29 -0.335 -6.964 -13.090 1.00 1.22 C ATOM 426 CD2 TRP A 29 -0.701 -6.316 -10.978 1.00 1.04 C ATOM 427 NE1 TRP A 29 -1.693 -6.928 -12.871 1.00 1.53 N ATOM 428 CE2 TRP A 29 -1.976 -6.586 -11.562 1.00 1.40 C ATOM 429 CE3 TRP A 29 -0.694 -5.878 -9.632 1.00 0.98 C ATOM 430 CZ2 TRP A 29 -3.173 -6.453 -10.845 1.00 1.61 C ATOM 431 CZ3 TRP A 29 -1.891 -5.713 -8.916 1.00 1.18 C ATOM 432 CH2 TRP A 29 -3.127 -6.034 -9.505 1.00 1.46 C ATOM 0 H TRP A 29 1.019 -3.693 -11.196 1.00 0.46 H new ATOM 0 HA TRP A 29 3.469 -5.063 -12.015 1.00 0.54 H new ATOM 0 HB2 TRP A 29 2.284 -7.062 -12.623 1.00 0.73 H new ATOM 0 HB3 TRP A 29 2.136 -6.787 -10.899 1.00 0.73 H new ATOM 0 HD1 TRP A 29 0.133 -7.265 -14.016 1.00 1.22 H new ATOM 0 HE1 TRP A 29 -2.398 -7.127 -13.581 1.00 1.53 H new ATOM 0 HE3 TRP A 29 0.248 -5.667 -9.147 1.00 0.98 H new ATOM 0 HZ2 TRP A 29 -4.120 -6.670 -11.317 1.00 1.61 H new ATOM 0 HZ3 TRP A 29 -1.862 -5.336 -7.904 1.00 1.18 H new ATOM 0 HH2 TRP A 29 -4.038 -5.959 -8.929 1.00 1.46 H new ATOM 443 N ARG A 30 2.725 -4.673 -14.446 1.00 0.86 N ATOM 444 CA ARG A 30 2.347 -4.271 -15.797 1.00 1.03 C ATOM 445 C ARG A 30 1.117 -5.051 -16.209 1.00 1.21 C ATOM 446 O ARG A 30 1.026 -6.251 -15.966 1.00 1.32 O ATOM 447 CB ARG A 30 3.448 -4.509 -16.826 1.00 1.10 C ATOM 448 CG ARG A 30 3.073 -4.012 -18.232 1.00 2.20 C ATOM 449 CD ARG A 30 4.196 -4.231 -19.260 1.00 3.19 C ATOM 450 NE ARG A 30 4.467 -3.004 -20.032 1.00 4.15 N ATOM 451 CZ ARG A 30 5.160 -1.946 -19.576 1.00 4.87 C ATOM 452 NH1 ARG A 30 5.698 -1.986 -18.353 1.00 4.67 N ATOM 453 NH2 ARG A 30 5.303 -0.855 -20.336 1.00 6.34 N ATOM 0 H ARG A 30 3.630 -5.139 -14.382 1.00 0.86 H new ATOM 0 HA ARG A 30 2.157 -3.198 -15.773 1.00 1.03 H new ATOM 0 HB2 ARG A 30 4.358 -4.006 -16.499 1.00 1.10 H new ATOM 0 HB3 ARG A 30 3.672 -5.575 -16.871 1.00 1.10 H new ATOM 0 HG2 ARG A 30 2.174 -4.529 -18.567 1.00 2.20 H new ATOM 0 HG3 ARG A 30 2.832 -2.950 -18.185 1.00 2.20 H new ATOM 0 HD2 ARG A 30 5.104 -4.548 -18.747 1.00 3.19 H new ATOM 0 HD3 ARG A 30 3.917 -5.036 -19.940 1.00 3.19 H new ATOM 0 HE ARG A 30 4.101 -2.954 -20.983 1.00 4.15 H new ATOM 0 HH11 ARG A 30 5.582 -2.816 -17.772 1.00 4.67 H new ATOM 0 HH12 ARG A 30 6.225 -1.187 -18.001 1.00 4.67 H new ATOM 0 HH21 ARG A 30 4.885 -0.823 -21.266 1.00 6.34 H new ATOM 0 HH22 ARG A 30 5.830 -0.055 -19.986 1.00 6.34 H new ATOM 467 N ASP A 31 0.212 -4.355 -16.880 1.00 1.57 N ATOM 468 CA ASP A 31 -1.069 -4.905 -17.302 1.00 2.04 C ATOM 469 C ASP A 31 -1.621 -4.076 -18.469 1.00 2.70 C ATOM 470 O ASP A 31 -1.052 -3.040 -18.805 1.00 3.92 O ATOM 471 CB ASP A 31 -2.028 -4.938 -16.098 1.00 2.40 C ATOM 472 CG ASP A 31 -3.037 -6.076 -16.173 1.00 2.75 C ATOM 473 OD1 ASP A 31 -3.659 -6.210 -17.253 1.00 3.12 O ATOM 474 OD2 ASP A 31 -3.164 -6.788 -15.151 1.00 3.75 O ATOM 0 H ASP A 31 0.347 -3.381 -17.150 1.00 1.57 H new ATOM 0 HA ASP A 31 -0.951 -5.929 -17.657 1.00 2.04 H new ATOM 0 HB2 ASP A 31 -1.447 -5.034 -15.180 1.00 2.40 H new ATOM 0 HB3 ASP A 31 -2.562 -3.989 -16.039 1.00 2.40 H new ATOM 479 N HIS A 32 -2.723 -4.529 -19.073 1.00 2.50 N ATOM 480 CA HIS A 32 -3.444 -3.929 -20.193 1.00 3.14 C ATOM 481 C HIS A 32 -2.551 -3.039 -21.084 1.00 2.80 C ATOM 482 O HIS A 32 -1.714 -3.559 -21.816 1.00 3.16 O ATOM 483 CB HIS A 32 -4.711 -3.255 -19.640 1.00 4.32 C ATOM 484 CG HIS A 32 -5.732 -2.904 -20.694 1.00 4.93 C ATOM 485 ND1 HIS A 32 -6.307 -3.798 -21.579 1.00 5.05 N ATOM 486 CD2 HIS A 32 -6.319 -1.681 -20.884 1.00 6.27 C ATOM 487 CE1 HIS A 32 -7.217 -3.124 -22.308 1.00 6.26 C ATOM 488 NE2 HIS A 32 -7.241 -1.839 -21.902 1.00 6.93 N ATOM 0 H HIS A 32 -3.167 -5.394 -18.765 1.00 2.50 H new ATOM 0 HA HIS A 32 -3.761 -4.701 -20.894 1.00 3.14 H new ATOM 0 HB2 HIS A 32 -5.173 -3.918 -18.909 1.00 4.32 H new ATOM 0 HB3 HIS A 32 -4.425 -2.347 -19.110 1.00 4.32 H new ATOM 0 HD2 HIS A 32 -6.104 -0.771 -20.344 1.00 6.27 H new ATOM 0 HE1 HIS A 32 -7.829 -3.545 -23.092 1.00 6.26 H new ATOM 0 HE2 HIS A 32 -7.839 -1.106 -22.282 1.00 6.93 H new ATOM 497 N ARG A 33 -2.727 -1.712 -21.048 1.00 2.96 N ATOM 498 CA ARG A 33 -1.791 -0.721 -21.546 1.00 3.01 C ATOM 499 C ARG A 33 -1.396 0.187 -20.380 1.00 2.68 C ATOM 500 O ARG A 33 -1.760 1.361 -20.356 1.00 2.94 O ATOM 501 CB ARG A 33 -2.457 0.100 -22.661 1.00 3.91 C ATOM 502 CG ARG A 33 -2.449 -0.633 -24.000 1.00 4.60 C ATOM 503 CD ARG A 33 -3.676 -1.501 -24.299 1.00 5.08 C ATOM 504 NE ARG A 33 -3.500 -2.220 -25.575 1.00 6.08 N ATOM 505 CZ ARG A 33 -3.588 -1.687 -26.807 1.00 7.13 C ATOM 506 NH1 ARG A 33 -3.932 -0.402 -26.962 1.00 7.40 N ATOM 507 NH2 ARG A 33 -3.321 -2.439 -27.882 1.00 8.40 N ATOM 0 H ARG A 33 -3.567 -1.291 -20.651 1.00 2.96 H new ATOM 0 HA ARG A 33 -0.904 -1.203 -21.957 1.00 3.01 H new ATOM 0 HB2 ARG A 33 -3.485 0.326 -22.379 1.00 3.91 H new ATOM 0 HB3 ARG A 33 -1.939 1.053 -22.767 1.00 3.91 H new ATOM 0 HG2 ARG A 33 -2.349 0.106 -24.795 1.00 4.60 H new ATOM 0 HG3 ARG A 33 -1.563 -1.266 -24.040 1.00 4.60 H new ATOM 0 HD2 ARG A 33 -3.830 -2.215 -23.490 1.00 5.08 H new ATOM 0 HD3 ARG A 33 -4.568 -0.876 -24.346 1.00 5.08 H new ATOM 0 HE ARG A 33 -3.292 -3.217 -25.518 1.00 6.08 H new ATOM 0 HH11 ARG A 33 -4.128 0.176 -26.145 1.00 7.40 H new ATOM 0 HH12 ARG A 33 -3.998 -0.001 -27.898 1.00 7.40 H new ATOM 0 HH21 ARG A 33 -3.051 -3.416 -27.767 1.00 8.40 H new ATOM 0 HH22 ARG A 33 -3.388 -2.035 -28.816 1.00 8.40 H new ATOM 521 N GLY A 34 -0.683 -0.353 -19.394 1.00 2.34 N ATOM 522 CA GLY A 34 -0.320 0.404 -18.213 1.00 2.28 C ATOM 523 C GLY A 34 0.296 -0.508 -17.165 1.00 1.93 C ATOM 524 O GLY A 34 0.870 -1.551 -17.473 1.00 2.13 O ATOM 0 H GLY A 34 -0.347 -1.316 -19.396 1.00 2.34 H new ATOM 0 HA2 GLY A 34 0.387 1.190 -18.480 1.00 2.28 H new ATOM 0 HA3 GLY A 34 -1.203 0.895 -17.803 1.00 2.28 H new ATOM 528 N THR A 35 0.154 -0.095 -15.912 1.00 1.61 N ATOM 529 CA THR A 35 0.398 -0.909 -14.743 1.00 1.11 C ATOM 530 C THR A 35 -0.892 -0.865 -13.923 1.00 0.95 C ATOM 531 O THR A 35 -1.531 0.188 -13.880 1.00 1.17 O ATOM 532 CB THR A 35 1.661 -0.363 -14.047 1.00 1.37 C ATOM 533 OG1 THR A 35 2.373 -1.379 -13.377 1.00 1.97 O ATOM 534 CG2 THR A 35 1.422 0.782 -13.062 1.00 1.49 C ATOM 0 H THR A 35 -0.146 0.852 -15.681 1.00 1.61 H new ATOM 0 HA THR A 35 0.613 -1.959 -14.941 1.00 1.11 H new ATOM 0 HB THR A 35 2.244 0.041 -14.875 1.00 1.37 H new ATOM 0 HG1 THR A 35 3.167 -0.995 -12.950 1.00 1.97 H new ATOM 0 HG21 THR A 35 2.372 1.093 -12.628 1.00 1.49 H new ATOM 0 HG22 THR A 35 0.970 1.624 -13.586 1.00 1.49 H new ATOM 0 HG23 THR A 35 0.753 0.446 -12.269 1.00 1.49 H new ATOM 542 N ILE A 36 -1.308 -1.981 -13.319 1.00 0.69 N ATOM 543 CA ILE A 36 -2.375 -1.963 -12.323 1.00 0.72 C ATOM 544 C ILE A 36 -1.687 -1.815 -10.971 1.00 0.46 C ATOM 545 O ILE A 36 -0.621 -2.391 -10.747 1.00 0.48 O ATOM 546 CB ILE A 36 -3.266 -3.217 -12.394 1.00 0.96 C ATOM 547 CG1 ILE A 36 -4.158 -3.218 -13.651 1.00 1.52 C ATOM 548 CG2 ILE A 36 -4.152 -3.338 -11.143 1.00 1.18 C ATOM 549 CD1 ILE A 36 -5.468 -2.431 -13.504 1.00 2.93 C ATOM 0 H ILE A 36 -0.921 -2.906 -13.504 1.00 0.69 H new ATOM 0 HA ILE A 36 -3.060 -1.135 -12.503 1.00 0.72 H new ATOM 0 HB ILE A 36 -2.594 -4.074 -12.445 1.00 0.96 H new ATOM 0 HG12 ILE A 36 -3.591 -2.802 -14.484 1.00 1.52 H new ATOM 0 HG13 ILE A 36 -4.396 -4.249 -13.911 1.00 1.52 H new ATOM 0 HG21 ILE A 36 -4.770 -4.232 -11.220 1.00 1.18 H new ATOM 0 HG22 ILE A 36 -3.522 -3.408 -10.256 1.00 1.18 H new ATOM 0 HG23 ILE A 36 -4.793 -2.460 -11.064 1.00 1.18 H new ATOM 0 HD11 ILE A 36 -6.032 -2.486 -14.435 1.00 2.93 H new ATOM 0 HD12 ILE A 36 -6.061 -2.859 -12.695 1.00 2.93 H new ATOM 0 HD13 ILE A 36 -5.243 -1.389 -13.277 1.00 2.93 H new ATOM 561 N ILE A 37 -2.288 -0.997 -10.103 1.00 0.49 N ATOM 562 CA ILE A 37 -1.788 -0.672 -8.783 1.00 0.57 C ATOM 563 C ILE A 37 -2.761 -1.266 -7.768 1.00 0.59 C ATOM 564 O ILE A 37 -3.970 -1.229 -7.987 1.00 0.84 O ATOM 565 CB ILE A 37 -1.700 0.855 -8.591 1.00 0.90 C ATOM 566 CG1 ILE A 37 -0.722 1.577 -9.537 1.00 1.05 C ATOM 567 CG2 ILE A 37 -1.191 1.154 -7.174 1.00 1.25 C ATOM 568 CD1 ILE A 37 -1.176 1.687 -10.990 1.00 1.40 C ATOM 0 H ILE A 37 -3.169 -0.530 -10.317 1.00 0.49 H new ATOM 0 HA ILE A 37 -0.786 -1.080 -8.651 1.00 0.57 H new ATOM 0 HB ILE A 37 -2.708 1.217 -8.795 1.00 0.90 H new ATOM 0 HG12 ILE A 37 -0.546 2.582 -9.152 1.00 1.05 H new ATOM 0 HG13 ILE A 37 0.234 1.054 -9.512 1.00 1.05 H new ATOM 0 HG21 ILE A 37 -1.126 2.233 -7.031 1.00 1.25 H new ATOM 0 HG22 ILE A 37 -1.881 0.732 -6.443 1.00 1.25 H new ATOM 0 HG23 ILE A 37 -0.204 0.710 -7.041 1.00 1.25 H new ATOM 0 HD11 ILE A 37 -0.416 2.211 -11.570 1.00 1.40 H new ATOM 0 HD12 ILE A 37 -1.322 0.689 -11.402 1.00 1.40 H new ATOM 0 HD13 ILE A 37 -2.114 2.240 -11.037 1.00 1.40 H new ATOM 580 N GLU A 38 -2.222 -1.759 -6.657 1.00 0.52 N ATOM 581 CA GLU A 38 -2.936 -2.124 -5.447 1.00 0.55 C ATOM 582 C GLU A 38 -2.298 -1.297 -4.323 1.00 0.40 C ATOM 583 O GLU A 38 -1.111 -0.964 -4.414 1.00 0.47 O ATOM 584 CB GLU A 38 -2.791 -3.641 -5.288 1.00 0.74 C ATOM 585 CG GLU A 38 -3.323 -4.203 -3.964 1.00 1.29 C ATOM 586 CD GLU A 38 -2.193 -4.382 -2.963 1.00 2.94 C ATOM 587 OE1 GLU A 38 -1.577 -5.468 -3.056 1.00 4.13 O ATOM 588 OE2 GLU A 38 -1.921 -3.423 -2.216 1.00 3.82 O ATOM 0 H GLU A 38 -1.218 -1.922 -6.577 1.00 0.52 H new ATOM 0 HA GLU A 38 -4.005 -1.911 -5.450 1.00 0.55 H new ATOM 0 HB2 GLU A 38 -3.314 -4.130 -6.110 1.00 0.74 H new ATOM 0 HB3 GLU A 38 -1.737 -3.903 -5.380 1.00 0.74 H new ATOM 0 HG2 GLU A 38 -4.076 -3.530 -3.554 1.00 1.29 H new ATOM 0 HG3 GLU A 38 -3.814 -5.160 -4.141 1.00 1.29 H new ATOM 595 N ARG A 39 -3.091 -0.875 -3.336 1.00 0.44 N ATOM 596 CA ARG A 39 -2.668 -0.041 -2.226 1.00 0.47 C ATOM 597 C ARG A 39 -3.297 -0.589 -0.952 1.00 0.56 C ATOM 598 O ARG A 39 -4.484 -0.915 -0.960 1.00 0.86 O ATOM 599 CB ARG A 39 -3.168 1.388 -2.457 1.00 0.60 C ATOM 600 CG ARG A 39 -2.326 2.106 -3.505 1.00 1.15 C ATOM 601 CD ARG A 39 -2.996 3.396 -3.973 1.00 1.16 C ATOM 602 NE ARG A 39 -2.043 4.170 -4.773 1.00 1.28 N ATOM 603 CZ ARG A 39 -2.032 4.386 -6.106 1.00 1.54 C ATOM 604 NH1 ARG A 39 -3.015 3.956 -6.891 1.00 2.05 N ATOM 605 NH2 ARG A 39 -1.012 5.022 -6.692 1.00 2.11 N ATOM 0 H ARG A 39 -4.081 -1.118 -3.293 1.00 0.44 H new ATOM 0 HA ARG A 39 -1.581 -0.040 -2.143 1.00 0.47 H new ATOM 0 HB2 ARG A 39 -4.209 1.364 -2.778 1.00 0.60 H new ATOM 0 HB3 ARG A 39 -3.136 1.943 -1.519 1.00 0.60 H new ATOM 0 HG2 ARG A 39 -1.344 2.334 -3.090 1.00 1.15 H new ATOM 0 HG3 ARG A 39 -2.166 1.447 -4.359 1.00 1.15 H new ATOM 0 HD2 ARG A 39 -3.883 3.166 -4.564 1.00 1.16 H new ATOM 0 HD3 ARG A 39 -3.328 3.980 -3.115 1.00 1.16 H new ATOM 0 HE ARG A 39 -1.283 4.606 -4.251 1.00 1.28 H new ATOM 0 HH11 ARG A 39 -3.804 3.449 -6.489 1.00 2.05 H new ATOM 0 HH12 ARG A 39 -2.981 4.133 -7.895 1.00 2.05 H new ATOM 0 HH21 ARG A 39 -0.227 5.352 -6.131 1.00 2.11 H new ATOM 0 HH22 ARG A 39 -1.019 5.177 -7.700 1.00 2.11 H new ATOM 619 N GLY A 40 -2.535 -0.631 0.146 1.00 0.42 N ATOM 620 CA GLY A 40 -3.077 -1.015 1.437 1.00 0.45 C ATOM 621 C GLY A 40 -2.211 -0.490 2.573 1.00 0.45 C ATOM 622 O GLY A 40 -1.222 0.208 2.345 1.00 0.42 O ATOM 0 H GLY A 40 -1.541 -0.402 0.158 1.00 0.42 H new ATOM 0 HA2 GLY A 40 -4.091 -0.627 1.539 1.00 0.45 H new ATOM 0 HA3 GLY A 40 -3.144 -2.101 1.498 1.00 0.45 H new ATOM 626 N CYS A 41 -2.617 -0.820 3.798 1.00 0.55 N ATOM 627 CA CYS A 41 -2.002 -0.449 5.058 1.00 0.49 C ATOM 628 C CYS A 41 -1.110 -1.589 5.564 1.00 0.41 C ATOM 629 O CYS A 41 -1.172 -2.696 5.031 1.00 0.50 O ATOM 630 CB CYS A 41 -3.149 -0.146 6.012 1.00 0.60 C ATOM 631 SG CYS A 41 -4.136 -1.558 6.493 1.00 1.43 S ATOM 0 H CYS A 41 -3.447 -1.397 3.939 1.00 0.55 H new ATOM 0 HA CYS A 41 -1.354 0.422 4.962 1.00 0.49 H new ATOM 0 HB2 CYS A 41 -2.740 0.314 6.912 1.00 0.60 H new ATOM 0 HB3 CYS A 41 -3.802 0.591 5.546 1.00 0.60 H new ATOM 636 N GLY A 42 -0.234 -1.320 6.536 1.00 0.37 N ATOM 637 CA GLY A 42 0.736 -2.307 6.993 1.00 0.41 C ATOM 638 C GLY A 42 1.888 -2.424 5.992 1.00 0.39 C ATOM 639 O GLY A 42 2.117 -1.514 5.194 1.00 0.41 O ATOM 0 H GLY A 42 -0.180 -0.424 7.020 1.00 0.37 H new ATOM 0 HA2 GLY A 42 1.123 -2.021 7.971 1.00 0.41 H new ATOM 0 HA3 GLY A 42 0.250 -3.275 7.113 1.00 0.41 H new ATOM 643 N CYS A 43 2.626 -3.540 6.020 1.00 0.42 N ATOM 644 CA CYS A 43 3.696 -3.820 5.062 1.00 0.41 C ATOM 645 C CYS A 43 3.872 -5.335 4.883 1.00 0.44 C ATOM 646 O CYS A 43 4.811 -5.915 5.427 1.00 0.50 O ATOM 647 CB CYS A 43 5.002 -3.153 5.513 1.00 0.43 C ATOM 648 SG CYS A 43 6.384 -3.383 4.361 1.00 0.93 S ATOM 0 H CYS A 43 2.495 -4.277 6.713 1.00 0.42 H new ATOM 0 HA CYS A 43 3.423 -3.401 4.094 1.00 0.41 H new ATOM 0 HB2 CYS A 43 4.826 -2.085 5.645 1.00 0.43 H new ATOM 0 HB3 CYS A 43 5.284 -3.552 6.487 1.00 0.43 H new ATOM 653 N PRO A 44 2.957 -6.004 4.162 1.00 0.44 N ATOM 654 CA PRO A 44 3.059 -7.426 3.872 1.00 0.45 C ATOM 655 C PRO A 44 4.057 -7.671 2.730 1.00 0.45 C ATOM 656 O PRO A 44 4.641 -6.733 2.185 1.00 0.57 O ATOM 657 CB PRO A 44 1.638 -7.843 3.484 1.00 0.51 C ATOM 658 CG PRO A 44 1.102 -6.591 2.790 1.00 0.52 C ATOM 659 CD PRO A 44 1.741 -5.452 3.587 1.00 0.50 C ATOM 0 HA PRO A 44 3.429 -8.005 4.718 1.00 0.45 H new ATOM 0 HB2 PRO A 44 1.636 -8.707 2.820 1.00 0.51 H new ATOM 0 HB3 PRO A 44 1.041 -8.110 4.356 1.00 0.51 H new ATOM 0 HG2 PRO A 44 1.389 -6.558 1.739 1.00 0.52 H new ATOM 0 HG3 PRO A 44 0.013 -6.546 2.824 1.00 0.52 H new ATOM 0 HD2 PRO A 44 1.964 -4.601 2.943 1.00 0.50 H new ATOM 0 HD3 PRO A 44 1.068 -5.094 4.366 1.00 0.50 H new ATOM 667 N LYS A 45 4.233 -8.943 2.353 1.00 0.59 N ATOM 668 CA LYS A 45 5.013 -9.364 1.196 1.00 0.61 C ATOM 669 C LYS A 45 4.065 -9.879 0.120 1.00 0.71 C ATOM 670 O LYS A 45 2.918 -10.225 0.397 1.00 0.88 O ATOM 671 CB LYS A 45 6.037 -10.420 1.632 1.00 0.67 C ATOM 672 CG LYS A 45 6.955 -10.958 0.522 1.00 0.75 C ATOM 673 CD LYS A 45 8.005 -11.947 1.057 1.00 1.58 C ATOM 674 CE LYS A 45 8.867 -11.428 2.220 1.00 2.48 C ATOM 675 NZ LYS A 45 9.492 -10.121 1.930 1.00 3.31 N ATOM 0 H LYS A 45 3.823 -9.726 2.863 1.00 0.59 H new ATOM 0 HA LYS A 45 5.569 -8.527 0.774 1.00 0.61 H new ATOM 0 HB2 LYS A 45 6.660 -9.993 2.418 1.00 0.67 H new ATOM 0 HB3 LYS A 45 5.500 -11.260 2.073 1.00 0.67 H new ATOM 0 HG2 LYS A 45 6.350 -11.451 -0.239 1.00 0.75 H new ATOM 0 HG3 LYS A 45 7.460 -10.123 0.036 1.00 0.75 H new ATOM 0 HD2 LYS A 45 7.494 -12.853 1.382 1.00 1.58 H new ATOM 0 HD3 LYS A 45 8.664 -12.230 0.236 1.00 1.58 H new ATOM 0 HE2 LYS A 45 8.249 -11.340 3.113 1.00 2.48 H new ATOM 0 HE3 LYS A 45 9.646 -12.157 2.442 1.00 2.48 H new ATOM 0 HZ1 LYS A 45 10.061 -9.819 2.747 1.00 3.31 H new ATOM 0 HZ2 LYS A 45 10.105 -10.207 1.094 1.00 3.31 H new ATOM 0 HZ3 LYS A 45 8.751 -9.415 1.745 1.00 3.31 H new ATOM 689 N VAL A 46 4.570 -9.904 -1.112 1.00 0.71 N ATOM 690 CA VAL A 46 3.832 -10.261 -2.314 1.00 0.80 C ATOM 691 C VAL A 46 4.665 -11.225 -3.167 1.00 0.81 C ATOM 692 O VAL A 46 5.830 -11.480 -2.859 1.00 0.83 O ATOM 693 CB VAL A 46 3.438 -8.983 -3.079 1.00 0.91 C ATOM 694 CG1 VAL A 46 2.532 -8.102 -2.207 1.00 1.14 C ATOM 695 CG2 VAL A 46 4.658 -8.175 -3.538 1.00 0.86 C ATOM 0 H VAL A 46 5.543 -9.666 -1.304 1.00 0.71 H new ATOM 0 HA VAL A 46 2.910 -10.779 -2.051 1.00 0.80 H new ATOM 0 HB VAL A 46 2.900 -9.300 -3.972 1.00 0.91 H new ATOM 0 HG11 VAL A 46 2.260 -7.202 -2.758 1.00 1.14 H new ATOM 0 HG12 VAL A 46 1.629 -8.654 -1.946 1.00 1.14 H new ATOM 0 HG13 VAL A 46 3.063 -7.823 -1.296 1.00 1.14 H new ATOM 0 HG21 VAL A 46 4.325 -7.285 -4.072 1.00 0.86 H new ATOM 0 HG22 VAL A 46 5.246 -7.878 -2.669 1.00 0.86 H new ATOM 0 HG23 VAL A 46 5.271 -8.787 -4.200 1.00 0.86 H new ATOM 705 N LYS A 47 4.055 -11.776 -4.223 1.00 0.92 N ATOM 706 CA LYS A 47 4.696 -12.735 -5.117 1.00 1.02 C ATOM 707 C LYS A 47 5.797 -12.052 -5.943 1.00 0.78 C ATOM 708 O LYS A 47 5.783 -10.829 -6.082 1.00 0.60 O ATOM 709 CB LYS A 47 3.619 -13.408 -5.985 1.00 1.25 C ATOM 710 CG LYS A 47 3.023 -12.486 -7.061 1.00 3.06 C ATOM 711 CD LYS A 47 1.872 -13.150 -7.838 1.00 3.92 C ATOM 712 CE LYS A 47 2.330 -14.405 -8.603 1.00 4.51 C ATOM 713 NZ LYS A 47 1.289 -14.914 -9.522 1.00 5.67 N ATOM 0 H LYS A 47 3.091 -11.563 -4.480 1.00 0.92 H new ATOM 0 HA LYS A 47 5.193 -13.516 -4.542 1.00 1.02 H new ATOM 0 HB2 LYS A 47 4.051 -14.284 -6.469 1.00 1.25 H new ATOM 0 HB3 LYS A 47 2.816 -13.764 -5.340 1.00 1.25 H new ATOM 0 HG2 LYS A 47 2.659 -11.572 -6.591 1.00 3.06 H new ATOM 0 HG3 LYS A 47 3.807 -12.194 -7.759 1.00 3.06 H new ATOM 0 HD2 LYS A 47 1.077 -13.421 -7.144 1.00 3.92 H new ATOM 0 HD3 LYS A 47 1.450 -12.432 -8.542 1.00 3.92 H new ATOM 0 HE2 LYS A 47 3.231 -14.173 -9.171 1.00 4.51 H new ATOM 0 HE3 LYS A 47 2.595 -15.186 -7.890 1.00 4.51 H new ATOM 0 HZ1 LYS A 47 1.643 -15.759 -10.014 1.00 5.67 H new ATOM 0 HZ2 LYS A 47 0.437 -15.161 -8.979 1.00 5.67 H new ATOM 0 HZ3 LYS A 47 1.053 -14.180 -10.220 1.00 5.67 H new ATOM 727 N PRO A 48 6.748 -12.810 -6.511 1.00 0.89 N ATOM 728 CA PRO A 48 7.811 -12.231 -7.314 1.00 0.82 C ATOM 729 C PRO A 48 7.251 -11.725 -8.648 1.00 0.67 C ATOM 730 O PRO A 48 6.142 -12.081 -9.046 1.00 0.69 O ATOM 731 CB PRO A 48 8.844 -13.349 -7.486 1.00 1.07 C ATOM 732 CG PRO A 48 8.000 -14.621 -7.422 1.00 1.25 C ATOM 733 CD PRO A 48 6.868 -14.259 -6.456 1.00 1.15 C ATOM 0 HA PRO A 48 8.272 -11.361 -6.846 1.00 0.82 H new ATOM 0 HB2 PRO A 48 9.373 -13.265 -8.435 1.00 1.07 H new ATOM 0 HB3 PRO A 48 9.597 -13.326 -6.698 1.00 1.07 H new ATOM 0 HG2 PRO A 48 7.615 -14.896 -8.404 1.00 1.25 H new ATOM 0 HG3 PRO A 48 8.581 -15.469 -7.058 1.00 1.25 H new ATOM 0 HD2 PRO A 48 5.935 -14.740 -6.749 1.00 1.15 H new ATOM 0 HD3 PRO A 48 7.095 -14.594 -5.444 1.00 1.15 H new ATOM 741 N GLY A 49 8.018 -10.867 -9.326 1.00 0.60 N ATOM 742 CA GLY A 49 7.613 -10.234 -10.572 1.00 0.51 C ATOM 743 C GLY A 49 6.420 -9.290 -10.404 1.00 0.49 C ATOM 744 O GLY A 49 5.748 -8.966 -11.381 1.00 0.90 O ATOM 0 H GLY A 49 8.950 -10.592 -9.016 1.00 0.60 H new ATOM 0 HA2 GLY A 49 8.456 -9.676 -10.980 1.00 0.51 H new ATOM 0 HA3 GLY A 49 7.359 -11.005 -11.299 1.00 0.51 H new ATOM 748 N VAL A 50 6.171 -8.829 -9.174 1.00 0.43 N ATOM 749 CA VAL A 50 5.138 -7.865 -8.832 1.00 0.45 C ATOM 750 C VAL A 50 5.790 -6.885 -7.859 1.00 0.46 C ATOM 751 O VAL A 50 6.130 -7.267 -6.742 1.00 0.67 O ATOM 752 CB VAL A 50 3.939 -8.602 -8.211 1.00 0.57 C ATOM 753 CG1 VAL A 50 2.886 -7.611 -7.710 1.00 0.69 C ATOM 754 CG2 VAL A 50 3.287 -9.553 -9.225 1.00 0.68 C ATOM 0 H VAL A 50 6.709 -9.134 -8.362 1.00 0.43 H new ATOM 0 HA VAL A 50 4.753 -7.327 -9.698 1.00 0.45 H new ATOM 0 HB VAL A 50 4.320 -9.181 -7.370 1.00 0.57 H new ATOM 0 HG11 VAL A 50 2.049 -8.158 -7.276 1.00 0.69 H new ATOM 0 HG12 VAL A 50 3.328 -6.963 -6.953 1.00 0.69 H new ATOM 0 HG13 VAL A 50 2.530 -7.006 -8.544 1.00 0.69 H new ATOM 0 HG21 VAL A 50 2.443 -10.060 -8.758 1.00 0.68 H new ATOM 0 HG22 VAL A 50 2.937 -8.983 -10.086 1.00 0.68 H new ATOM 0 HG23 VAL A 50 4.018 -10.292 -9.553 1.00 0.68 H new ATOM 764 N GLY A 51 6.041 -5.645 -8.291 1.00 0.47 N ATOM 765 CA GLY A 51 6.781 -4.702 -7.483 1.00 0.55 C ATOM 766 C GLY A 51 5.946 -4.193 -6.323 1.00 0.41 C ATOM 767 O GLY A 51 4.714 -4.185 -6.377 1.00 0.48 O ATOM 0 H GLY A 51 5.739 -5.282 -9.195 1.00 0.47 H new ATOM 0 HA2 GLY A 51 7.685 -5.178 -7.102 1.00 0.55 H new ATOM 0 HA3 GLY A 51 7.099 -3.862 -8.101 1.00 0.55 H new ATOM 771 N ILE A 52 6.656 -3.727 -5.302 1.00 0.45 N ATOM 772 CA ILE A 52 6.107 -3.298 -4.025 1.00 0.31 C ATOM 773 C ILE A 52 7.003 -2.229 -3.400 1.00 0.48 C ATOM 774 O ILE A 52 8.206 -2.210 -3.644 1.00 0.74 O ATOM 775 CB ILE A 52 5.893 -4.504 -3.083 1.00 0.40 C ATOM 776 CG1 ILE A 52 5.281 -4.045 -1.744 1.00 0.47 C ATOM 777 CG2 ILE A 52 7.195 -5.286 -2.848 1.00 0.71 C ATOM 778 CD1 ILE A 52 4.669 -5.195 -0.944 1.00 1.72 C ATOM 0 H ILE A 52 7.671 -3.635 -5.345 1.00 0.45 H new ATOM 0 HA ILE A 52 5.127 -2.851 -4.192 1.00 0.31 H new ATOM 0 HB ILE A 52 5.193 -5.181 -3.572 1.00 0.40 H new ATOM 0 HG12 ILE A 52 6.053 -3.562 -1.144 1.00 0.47 H new ATOM 0 HG13 ILE A 52 4.514 -3.296 -1.939 1.00 0.47 H new ATOM 0 HG21 ILE A 52 7.000 -6.125 -2.180 1.00 0.71 H new ATOM 0 HG22 ILE A 52 7.572 -5.660 -3.800 1.00 0.71 H new ATOM 0 HG23 ILE A 52 7.938 -4.628 -2.397 1.00 0.71 H new ATOM 0 HD11 ILE A 52 4.255 -4.810 -0.012 1.00 1.72 H new ATOM 0 HD12 ILE A 52 3.876 -5.663 -1.528 1.00 1.72 H new ATOM 0 HD13 ILE A 52 5.439 -5.933 -0.721 1.00 1.72 H new ATOM 790 N HIS A 53 6.405 -1.328 -2.616 1.00 0.41 N ATOM 791 CA HIS A 53 7.033 -0.380 -1.739 1.00 0.44 C ATOM 792 C HIS A 53 6.212 -0.301 -0.463 1.00 0.50 C ATOM 793 O HIS A 53 5.007 -0.537 -0.524 1.00 0.69 O ATOM 794 CB HIS A 53 7.078 1.007 -2.375 1.00 0.50 C ATOM 795 CG HIS A 53 6.428 1.337 -3.697 1.00 2.26 C ATOM 796 ND1 HIS A 53 5.454 0.624 -4.364 1.00 4.45 N ATOM 797 CD2 HIS A 53 6.832 2.353 -4.520 1.00 3.38 C ATOM 798 CE1 HIS A 53 5.270 1.187 -5.564 1.00 6.17 C ATOM 799 NE2 HIS A 53 6.106 2.239 -5.688 1.00 5.54 N ATOM 0 H HIS A 53 5.388 -1.250 -2.588 1.00 0.41 H new ATOM 0 HA HIS A 53 8.054 -0.704 -1.537 1.00 0.44 H new ATOM 0 HB2 HIS A 53 6.653 1.694 -1.644 1.00 0.50 H new ATOM 0 HB3 HIS A 53 8.132 1.264 -2.478 1.00 0.50 H new ATOM 0 HD1 HIS A 53 4.959 -0.192 -4.004 1.00 4.45 H new ATOM 0 HD2 HIS A 53 7.578 3.102 -4.298 1.00 3.38 H new ATOM 0 HE1 HIS A 53 4.566 0.853 -6.312 1.00 6.17 H new ATOM 808 N CYS A 54 6.858 0.088 0.641 1.00 0.42 N ATOM 809 CA CYS A 54 6.219 0.403 1.908 1.00 0.43 C ATOM 810 C CYS A 54 6.631 1.809 2.325 1.00 0.31 C ATOM 811 O CYS A 54 7.690 2.278 1.910 1.00 0.37 O ATOM 812 CB CYS A 54 6.561 -0.633 2.981 1.00 0.62 C ATOM 813 SG CYS A 54 5.878 -2.281 2.672 1.00 1.31 S ATOM 0 H CYS A 54 7.872 0.193 0.671 1.00 0.42 H new ATOM 0 HA CYS A 54 5.136 0.369 1.788 1.00 0.43 H new ATOM 0 HB2 CYS A 54 7.645 -0.711 3.061 1.00 0.62 H new ATOM 0 HB3 CYS A 54 6.195 -0.276 3.944 1.00 0.62 H new ATOM 818 N CYS A 55 5.782 2.489 3.097 1.00 0.29 N ATOM 819 CA CYS A 55 5.963 3.869 3.522 1.00 0.44 C ATOM 820 C CYS A 55 5.233 4.112 4.837 1.00 0.40 C ATOM 821 O CYS A 55 4.409 3.300 5.251 1.00 0.30 O ATOM 822 CB CYS A 55 5.499 4.836 2.433 1.00 0.64 C ATOM 823 SG CYS A 55 3.780 4.713 1.866 1.00 0.67 S ATOM 0 H CYS A 55 4.921 2.075 3.454 1.00 0.29 H new ATOM 0 HA CYS A 55 7.025 4.052 3.687 1.00 0.44 H new ATOM 0 HB2 CYS A 55 5.660 5.851 2.796 1.00 0.64 H new ATOM 0 HB3 CYS A 55 6.147 4.701 1.567 1.00 0.64 H new ATOM 828 N GLN A 56 5.587 5.211 5.511 1.00 0.62 N ATOM 829 CA GLN A 56 5.404 5.369 6.957 1.00 0.58 C ATOM 830 C GLN A 56 4.747 6.712 7.316 1.00 0.59 C ATOM 831 O GLN A 56 5.108 7.338 8.309 1.00 0.81 O ATOM 832 CB GLN A 56 6.788 5.203 7.623 1.00 0.84 C ATOM 833 CG GLN A 56 6.805 4.985 9.150 1.00 1.66 C ATOM 834 CD GLN A 56 6.262 3.629 9.593 1.00 2.81 C ATOM 835 OE1 GLN A 56 5.856 2.807 8.781 1.00 3.41 O ATOM 836 NE2 GLN A 56 6.249 3.379 10.898 1.00 4.25 N ATOM 0 H GLN A 56 6.012 6.023 5.064 1.00 0.62 H new ATOM 0 HA GLN A 56 4.718 4.608 7.329 1.00 0.58 H new ATOM 0 HB2 GLN A 56 7.291 4.358 7.154 1.00 0.84 H new ATOM 0 HB3 GLN A 56 7.381 6.090 7.400 1.00 0.84 H new ATOM 0 HG2 GLN A 56 7.829 5.089 9.510 1.00 1.66 H new ATOM 0 HG3 GLN A 56 6.219 5.772 9.625 1.00 1.66 H new ATOM 0 HE21 GLN A 56 6.593 4.080 11.555 1.00 4.25 H new ATOM 0 HE22 GLN A 56 5.896 2.486 11.243 1.00 4.25 H new ATOM 845 N SER A 57 3.755 7.159 6.544 1.00 0.55 N ATOM 846 CA SER A 57 3.058 8.409 6.832 1.00 0.53 C ATOM 847 C SER A 57 1.639 8.394 6.266 1.00 0.62 C ATOM 848 O SER A 57 1.361 7.686 5.294 1.00 0.75 O ATOM 849 CB SER A 57 3.884 9.601 6.326 1.00 0.50 C ATOM 850 OG SER A 57 4.502 9.305 5.086 1.00 1.48 O ATOM 0 H SER A 57 3.417 6.672 5.714 1.00 0.55 H new ATOM 0 HA SER A 57 2.954 8.517 7.912 1.00 0.53 H new ATOM 0 HB2 SER A 57 3.239 10.473 6.215 1.00 0.50 H new ATOM 0 HB3 SER A 57 4.645 9.859 7.063 1.00 0.50 H new ATOM 0 HG SER A 57 5.020 10.081 4.785 1.00 1.48 H new ATOM 856 N ASP A 58 0.728 9.126 6.923 1.00 0.60 N ATOM 857 CA ASP A 58 -0.656 9.235 6.486 1.00 0.68 C ATOM 858 C ASP A 58 -0.680 9.599 4.992 1.00 0.66 C ATOM 859 O ASP A 58 0.114 10.419 4.536 1.00 0.67 O ATOM 860 CB ASP A 58 -1.457 10.209 7.366 1.00 0.75 C ATOM 861 CG ASP A 58 -2.814 10.517 6.766 1.00 2.62 C ATOM 862 OD1 ASP A 58 -3.354 9.641 6.056 1.00 4.08 O ATOM 863 OD2 ASP A 58 -3.313 11.632 7.018 1.00 3.58 O ATOM 0 H ASP A 58 0.937 9.655 7.770 1.00 0.60 H new ATOM 0 HA ASP A 58 -1.157 8.274 6.606 1.00 0.68 H new ATOM 0 HB2 ASP A 58 -1.587 9.780 8.359 1.00 0.75 H new ATOM 0 HB3 ASP A 58 -0.895 11.135 7.490 1.00 0.75 H new ATOM 868 N LYS A 59 -1.546 8.926 4.230 1.00 0.70 N ATOM 869 CA LYS A 59 -1.745 9.127 2.795 1.00 0.71 C ATOM 870 C LYS A 59 -0.472 8.953 1.948 1.00 0.64 C ATOM 871 O LYS A 59 -0.456 9.356 0.787 1.00 0.80 O ATOM 872 CB LYS A 59 -2.417 10.496 2.572 1.00 0.83 C ATOM 873 CG LYS A 59 -3.884 10.450 3.034 1.00 1.22 C ATOM 874 CD LYS A 59 -4.243 11.718 3.813 1.00 1.05 C ATOM 875 CE LYS A 59 -5.533 11.531 4.627 1.00 1.82 C ATOM 876 NZ LYS A 59 -5.532 12.385 5.832 1.00 2.73 N ATOM 0 H LYS A 59 -2.150 8.198 4.612 1.00 0.70 H new ATOM 0 HA LYS A 59 -2.401 8.333 2.439 1.00 0.71 H new ATOM 0 HB2 LYS A 59 -1.879 11.267 3.123 1.00 0.83 H new ATOM 0 HB3 LYS A 59 -2.369 10.765 1.517 1.00 0.83 H new ATOM 0 HG2 LYS A 59 -4.540 10.350 2.170 1.00 1.22 H new ATOM 0 HG3 LYS A 59 -4.046 9.573 3.661 1.00 1.22 H new ATOM 0 HD2 LYS A 59 -3.424 11.980 4.482 1.00 1.05 H new ATOM 0 HD3 LYS A 59 -4.366 12.550 3.120 1.00 1.05 H new ATOM 0 HE2 LYS A 59 -6.396 11.773 4.007 1.00 1.82 H new ATOM 0 HE3 LYS A 59 -5.634 10.486 4.919 1.00 1.82 H new ATOM 0 HZ1 LYS A 59 -6.125 11.949 6.567 1.00 2.73 H new ATOM 0 HZ2 LYS A 59 -4.559 12.485 6.186 1.00 2.73 H new ATOM 0 HZ3 LYS A 59 -5.911 13.323 5.593 1.00 2.73 H new ATOM 890 N CYS A 60 0.576 8.302 2.465 1.00 0.54 N ATOM 891 CA CYS A 60 1.805 8.117 1.700 1.00 0.54 C ATOM 892 C CYS A 60 1.583 7.258 0.456 1.00 0.61 C ATOM 893 O CYS A 60 2.154 7.531 -0.597 1.00 0.78 O ATOM 894 CB CYS A 60 2.920 7.570 2.596 1.00 0.53 C ATOM 895 SG CYS A 60 2.727 5.878 3.220 1.00 0.48 S ATOM 0 H CYS A 60 0.594 7.899 3.402 1.00 0.54 H new ATOM 0 HA CYS A 60 2.125 9.094 1.336 1.00 0.54 H new ATOM 0 HB2 CYS A 60 3.856 7.620 2.039 1.00 0.53 H new ATOM 0 HB3 CYS A 60 3.023 8.236 3.453 1.00 0.53 H new ATOM 900 N ASN A 61 0.736 6.233 0.546 1.00 0.54 N ATOM 901 CA ASN A 61 0.500 5.299 -0.546 1.00 0.68 C ATOM 902 C ASN A 61 -0.489 5.838 -1.593 1.00 0.82 C ATOM 903 O ASN A 61 -1.330 5.073 -2.065 1.00 1.06 O ATOM 904 CB ASN A 61 0.042 3.940 0.026 1.00 0.65 C ATOM 905 CG ASN A 61 -1.362 3.987 0.630 1.00 0.59 C ATOM 906 OD1 ASN A 61 -1.898 5.064 0.881 1.00 0.73 O ATOM 907 ND2 ASN A 61 -1.967 2.834 0.898 1.00 0.57 N ATOM 0 H ASN A 61 0.193 6.029 1.385 1.00 0.54 H new ATOM 0 HA ASN A 61 1.442 5.164 -1.078 1.00 0.68 H new ATOM 0 HB2 ASN A 61 0.065 3.192 -0.767 1.00 0.65 H new ATOM 0 HB3 ASN A 61 0.749 3.617 0.790 1.00 0.65 H new ATOM 0 HD21 ASN A 61 -2.895 2.831 1.321 1.00 0.57 H new ATOM 0 HD22 ASN A 61 -1.503 1.952 0.681 1.00 0.57 H new ATOM 914 N TYR A 62 -0.405 7.120 -1.979 1.00 0.80 N ATOM 915 CA TYR A 62 -1.291 7.647 -3.021 1.00 1.00 C ATOM 916 C TYR A 62 -1.039 6.968 -4.358 1.00 1.32 C ATOM 917 O TYR A 62 -1.929 7.028 -5.198 1.00 2.66 O ATOM 918 CB TYR A 62 -1.158 9.160 -3.246 1.00 0.97 C ATOM 919 CG TYR A 62 -2.211 9.773 -4.168 1.00 1.23 C ATOM 920 CD1 TYR A 62 -3.576 9.528 -3.939 1.00 2.39 C ATOM 921 CD2 TYR A 62 -1.822 10.416 -5.359 1.00 2.24 C ATOM 922 CE1 TYR A 62 -4.536 9.858 -4.907 1.00 2.72 C ATOM 923 CE2 TYR A 62 -2.783 10.762 -6.327 1.00 2.68 C ATOM 924 CZ TYR A 62 -4.136 10.456 -6.112 1.00 2.34 C ATOM 925 OH TYR A 62 -5.063 10.671 -7.085 1.00 3.06 O ATOM 0 H TYR A 62 0.254 7.797 -1.593 1.00 0.80 H new ATOM 0 HA TYR A 62 -2.295 7.437 -2.652 1.00 1.00 H new ATOM 0 HB2 TYR A 62 -1.208 9.661 -2.279 1.00 0.97 H new ATOM 0 HB3 TYR A 62 -0.171 9.365 -3.661 1.00 0.97 H new ATOM 0 HD1 TYR A 62 -3.889 9.081 -3.007 1.00 2.39 H new ATOM 0 HD2 TYR A 62 -0.781 10.645 -5.530 1.00 2.24 H new ATOM 0 HE1 TYR A 62 -5.581 9.652 -4.725 1.00 2.72 H new ATOM 0 HE2 TYR A 62 -2.480 11.263 -7.235 1.00 2.68 H new ATOM 0 HH TYR A 62 -4.634 11.093 -7.858 1.00 3.06 H new TER 935 TYR A 62