USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 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 65 ASN : amide:sc= 1.07 K(o=2.3,f=-6.1) USER MOD Set 1.2: A 74 LYS NZ :NH3+ 150:sc= 1.2 (180deg=-0.00232) USER MOD Set 2.1: A 33 THR OG1 : rot 67:sc= -0.664 USER MOD Set 2.2: A 43 MET CE :methyl -130:sc= -7.29! (180deg=-5.67!) USER MOD Set 2.3: A 101 SHW O3 : rot -54:sc= 0.673 USER MOD Set 3.1: A 1 ALA N :NH3+ -162:sc= 0.277 (180deg=0.22) USER MOD Set 3.2: A 80 GLN :FLIP amide:sc= -1.82 F(o=-4.9!,f=-1.5) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0189 USER MOD Single : A 4 GLN : amide:sc= -1.35! C(o=-1.4!,f=-3.5!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0238 F(o=-1.2,f=-0.024) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= 0.0793 (180deg=-0.244) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 1.17 (180deg=0.927) USER MOD Single : A 31 SER OG : rot 180:sc= -1.11 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0266) USER MOD Single : A 64 LYS NZ :NH3+ 145:sc= 1.28 (180deg=1.16) USER MOD Single : A 67 LYS NZ :NH3+ -149:sc= 0.467 (180deg=-0.0925) USER MOD Single : A 68 THR OG1 : rot -74:sc= 1.64 USER MOD Single : A 73 THR OG1 : rot 89:sc= 0.993 USER MOD Single : A 75 TYR OH : rot 173:sc= 0.693 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 101 SHW O33 : rot 138:sc= 0.228 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.444 -1.564 -3.087 1.00 2.05 N ATOM 2 CA ALA A 1 -15.241 -2.552 -2.013 1.00 1.60 C ATOM 3 C ALA A 1 -14.222 -3.557 -2.483 1.00 1.37 C ATOM 4 O ALA A 1 -14.135 -3.806 -3.686 1.00 1.60 O ATOM 5 CB ALA A 1 -16.552 -3.248 -1.674 1.00 1.97 C ATOM 0 H1 ALA A 1 -15.892 -0.711 -2.694 1.00 2.05 H new ATOM 0 H2 ALA A 1 -14.526 -1.312 -3.505 1.00 2.05 H new ATOM 0 H3 ALA A 1 -16.058 -1.971 -3.821 1.00 2.05 H new ATOM 0 HA ALA A 1 -14.886 -2.052 -1.112 1.00 1.60 H new ATOM 0 HB1 ALA A 1 -16.383 -3.974 -0.879 1.00 1.97 H new ATOM 0 HB2 ALA A 1 -17.281 -2.509 -1.342 1.00 1.97 H new ATOM 0 HB3 ALA A 1 -16.932 -3.760 -2.558 1.00 1.97 H new ATOM 13 N ALA A 2 -13.426 -4.127 -1.580 1.00 1.02 N ATOM 14 CA ALA A 2 -12.447 -5.086 -1.990 1.00 0.88 C ATOM 15 C ALA A 2 -12.214 -6.063 -0.890 1.00 0.73 C ATOM 16 O ALA A 2 -12.294 -5.712 0.294 1.00 0.88 O ATOM 17 CB ALA A 2 -11.142 -4.405 -2.393 1.00 0.88 C ATOM 0 H ALA A 2 -13.451 -3.934 -0.579 1.00 1.02 H new ATOM 0 HA ALA A 2 -12.823 -5.616 -2.865 1.00 0.88 H new ATOM 0 HB1 ALA A 2 -10.418 -5.159 -2.700 1.00 0.88 H new ATOM 0 HB2 ALA A 2 -11.329 -3.723 -3.222 1.00 0.88 H new ATOM 0 HB3 ALA A 2 -10.747 -3.846 -1.545 1.00 0.88 H new ATOM 23 N THR A 3 -11.954 -7.271 -1.262 1.00 0.54 N ATOM 24 CA THR A 3 -11.686 -8.304 -0.328 1.00 0.48 C ATOM 25 C THR A 3 -10.311 -7.999 0.262 1.00 0.39 C ATOM 26 O THR A 3 -9.376 -7.759 -0.480 1.00 0.37 O ATOM 27 CB THR A 3 -11.693 -9.646 -1.065 1.00 0.54 C ATOM 28 OG1 THR A 3 -12.812 -9.655 -1.987 1.00 1.05 O ATOM 29 CG2 THR A 3 -11.898 -10.773 -0.072 1.00 0.94 C ATOM 0 H THR A 3 -11.922 -7.569 -2.237 1.00 0.54 H new ATOM 0 HA THR A 3 -12.431 -8.358 0.466 1.00 0.48 H new ATOM 0 HB THR A 3 -10.747 -9.779 -1.590 1.00 0.54 H new ATOM 0 HG1 THR A 3 -12.831 -10.508 -2.470 1.00 1.05 H new ATOM 0 HG21 THR A 3 -11.902 -11.727 -0.600 1.00 0.94 H new ATOM 0 HG22 THR A 3 -11.089 -10.766 0.658 1.00 0.94 H new ATOM 0 HG23 THR A 3 -12.850 -10.638 0.441 1.00 0.94 H new ATOM 37 N GLN A 4 -10.242 -7.916 1.579 1.00 0.39 N ATOM 38 CA GLN A 4 -9.048 -7.473 2.326 1.00 0.34 C ATOM 39 C GLN A 4 -7.740 -8.090 1.835 1.00 0.27 C ATOM 40 O GLN A 4 -6.737 -7.387 1.700 1.00 0.25 O ATOM 41 CB GLN A 4 -9.213 -7.767 3.782 1.00 0.47 C ATOM 42 CG GLN A 4 -10.487 -7.220 4.361 1.00 0.63 C ATOM 43 CD GLN A 4 -10.618 -7.546 5.836 1.00 0.81 C ATOM 44 OE1 GLN A 4 -11.250 -6.829 6.580 1.00 1.25 O ATOM 45 NE2 GLN A 4 -9.976 -8.590 6.286 1.00 1.20 N ATOM 0 H GLN A 4 -11.026 -8.157 2.185 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.973 -6.400 2.151 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -9.189 -8.846 3.932 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -8.366 -7.350 4.327 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -10.515 -6.139 4.223 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -11.339 -7.632 3.820 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -9.450 -9.181 5.643 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -10.001 -8.814 7.281 1.00 1.20 H new ATOM 54 N GLU A 5 -7.753 -9.378 1.544 1.00 0.33 N ATOM 55 CA GLU A 5 -6.552 -10.052 1.048 1.00 0.37 C ATOM 56 C GLU A 5 -6.175 -9.515 -0.300 1.00 0.30 C ATOM 57 O GLU A 5 -5.027 -9.284 -0.560 1.00 0.32 O ATOM 58 CB GLU A 5 -6.708 -11.557 0.948 1.00 0.56 C ATOM 59 CG GLU A 5 -6.955 -12.281 2.245 1.00 0.85 C ATOM 60 CD GLU A 5 -6.944 -13.768 2.027 1.00 1.42 C ATOM 61 OE1 GLU A 5 -7.903 -14.303 1.430 1.00 1.67 O ATOM 62 OE2 GLU A 5 -5.984 -14.436 2.469 1.00 2.30 O ATOM 0 H GLU A 5 -8.571 -9.980 1.639 1.00 0.33 H new ATOM 0 HA GLU A 5 -5.769 -9.849 1.778 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -7.534 -11.773 0.271 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -5.807 -11.967 0.492 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -6.190 -12.008 2.972 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -7.915 -11.976 2.662 1.00 0.85 H new ATOM 69 N GLU A 6 -7.164 -9.297 -1.135 1.00 0.31 N ATOM 70 CA GLU A 6 -6.981 -8.763 -2.470 1.00 0.34 C ATOM 71 C GLU A 6 -6.533 -7.299 -2.403 1.00 0.25 C ATOM 72 O GLU A 6 -5.947 -6.774 -3.342 1.00 0.27 O ATOM 73 CB GLU A 6 -8.273 -8.912 -3.266 1.00 0.47 C ATOM 74 CG GLU A 6 -8.167 -8.548 -4.727 1.00 0.57 C ATOM 75 CD GLU A 6 -9.470 -8.728 -5.437 1.00 1.19 C ATOM 76 OE1 GLU A 6 -9.829 -9.885 -5.762 1.00 1.75 O ATOM 77 OE2 GLU A 6 -10.155 -7.719 -5.713 1.00 1.92 O ATOM 0 H GLU A 6 -8.139 -9.489 -0.903 1.00 0.31 H new ATOM 0 HA GLU A 6 -6.198 -9.325 -2.979 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -8.613 -9.945 -3.188 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.040 -8.288 -2.806 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -7.841 -7.512 -4.821 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -7.405 -9.166 -5.202 1.00 0.57 H new ATOM 84 N ILE A 7 -6.813 -6.652 -1.287 1.00 0.21 N ATOM 85 CA ILE A 7 -6.340 -5.310 -1.050 1.00 0.19 C ATOM 86 C ILE A 7 -4.833 -5.400 -0.851 1.00 0.18 C ATOM 87 O ILE A 7 -4.062 -4.807 -1.583 1.00 0.21 O ATOM 88 CB ILE A 7 -6.981 -4.705 0.220 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.511 -4.751 0.127 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.488 -3.275 0.440 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.232 -4.113 1.299 1.00 0.29 C ATOM 0 H ILE A 7 -7.371 -7.042 -0.527 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.604 -4.671 -1.892 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.678 -5.303 1.079 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -8.822 -4.251 -0.790 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -8.826 -5.791 0.045 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -6.950 -2.865 1.338 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.404 -3.278 0.558 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -6.758 -2.661 -0.419 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.309 -4.191 1.150 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -8.955 -4.627 2.220 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -8.951 -3.062 1.371 1.00 0.29 H new ATOM 103 N VAL A 8 -4.441 -6.163 0.141 1.00 0.18 N ATOM 104 CA VAL A 8 -3.037 -6.411 0.441 1.00 0.20 C ATOM 105 C VAL A 8 -2.319 -6.999 -0.795 1.00 0.23 C ATOM 106 O VAL A 8 -1.214 -6.603 -1.110 1.00 0.26 O ATOM 107 CB VAL A 8 -2.914 -7.369 1.651 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.461 -7.654 1.984 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.631 -6.777 2.855 1.00 0.23 C ATOM 0 H VAL A 8 -5.087 -6.637 0.772 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.558 -5.466 0.697 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.384 -8.316 1.386 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.409 -8.329 2.838 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -0.975 -8.117 1.125 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -0.954 -6.721 2.228 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.540 -7.456 3.703 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -3.182 -5.817 3.110 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.685 -6.633 2.616 1.00 0.23 H new ATOM 119 N ALA A 9 -2.976 -7.916 -1.492 1.00 0.24 N ATOM 120 CA ALA A 9 -2.449 -8.510 -2.720 1.00 0.28 C ATOM 121 C ALA A 9 -2.294 -7.453 -3.807 1.00 0.26 C ATOM 122 O ALA A 9 -1.326 -7.468 -4.560 1.00 0.29 O ATOM 123 CB ALA A 9 -3.346 -9.635 -3.202 1.00 0.32 C ATOM 0 H ALA A 9 -3.893 -8.272 -1.223 1.00 0.24 H new ATOM 0 HA ALA A 9 -1.466 -8.925 -2.499 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -2.935 -10.062 -4.117 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -3.405 -10.407 -2.435 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -4.344 -9.245 -3.401 1.00 0.32 H new ATOM 129 N GLY A 10 -3.255 -6.540 -3.872 1.00 0.24 N ATOM 130 CA GLY A 10 -3.196 -5.426 -4.787 1.00 0.25 C ATOM 131 C GLY A 10 -2.005 -4.577 -4.476 1.00 0.25 C ATOM 132 O GLY A 10 -1.222 -4.250 -5.354 1.00 0.31 O ATOM 0 H GLY A 10 -4.092 -6.558 -3.290 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.137 -5.789 -5.813 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.107 -4.832 -4.711 1.00 0.25 H new ATOM 136 N LEU A 11 -1.852 -4.264 -3.203 1.00 0.21 N ATOM 137 CA LEU A 11 -0.725 -3.532 -2.696 1.00 0.22 C ATOM 138 C LEU A 11 0.563 -4.252 -3.069 1.00 0.23 C ATOM 139 O LEU A 11 1.492 -3.649 -3.581 1.00 0.26 O ATOM 140 CB LEU A 11 -0.852 -3.439 -1.176 1.00 0.22 C ATOM 141 CG LEU A 11 -2.018 -2.618 -0.638 1.00 0.23 C ATOM 142 CD1 LEU A 11 -2.107 -2.760 0.869 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.859 -1.157 -1.023 1.00 0.29 C ATOM 0 H LEU A 11 -2.527 -4.521 -2.483 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.702 -2.531 -3.127 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -0.935 -4.451 -0.779 1.00 0.22 H new ATOM 0 HB3 LEU A 11 0.072 -3.017 -0.782 1.00 0.22 H new ATOM 0 HG LEU A 11 -2.941 -2.993 -1.079 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.944 -2.169 1.241 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.260 -3.808 1.127 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.182 -2.405 1.323 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.700 -0.584 -0.631 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.930 -0.770 -0.605 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.833 -1.068 -2.109 1.00 0.29 H new ATOM 155 N ALA A 12 0.565 -5.549 -2.854 1.00 0.21 N ATOM 156 CA ALA A 12 1.684 -6.415 -3.139 1.00 0.22 C ATOM 157 C ALA A 12 2.094 -6.362 -4.598 1.00 0.23 C ATOM 158 O ALA A 12 3.271 -6.280 -4.903 1.00 0.24 O ATOM 159 CB ALA A 12 1.350 -7.838 -2.727 1.00 0.24 C ATOM 0 H ALA A 12 -0.237 -6.044 -2.464 1.00 0.21 H new ATOM 0 HA ALA A 12 2.536 -6.060 -2.559 1.00 0.22 H new ATOM 0 HB1 ALA A 12 2.198 -8.488 -2.944 1.00 0.24 H new ATOM 0 HB2 ALA A 12 1.135 -7.867 -1.659 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.477 -8.182 -3.282 1.00 0.24 H new ATOM 165 N GLU A 13 1.129 -6.383 -5.497 1.00 0.24 N ATOM 166 CA GLU A 13 1.434 -6.342 -6.916 1.00 0.28 C ATOM 167 C GLU A 13 1.898 -4.966 -7.384 1.00 0.25 C ATOM 168 O GLU A 13 2.702 -4.849 -8.318 1.00 0.33 O ATOM 169 CB GLU A 13 0.333 -6.969 -7.784 1.00 0.44 C ATOM 170 CG GLU A 13 -1.057 -6.402 -7.602 1.00 0.53 C ATOM 171 CD GLU A 13 -2.080 -7.179 -8.383 1.00 1.02 C ATOM 172 OE1 GLU A 13 -2.657 -8.168 -7.837 1.00 1.46 O ATOM 173 OE2 GLU A 13 -2.300 -6.860 -9.557 1.00 1.23 O ATOM 0 H GLU A 13 0.135 -6.428 -5.274 1.00 0.24 H new ATOM 0 HA GLU A 13 2.299 -6.989 -7.062 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.615 -6.857 -8.831 1.00 0.44 H new ATOM 0 HB3 GLU A 13 0.298 -8.038 -7.575 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.320 -6.415 -6.544 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -1.070 -5.360 -7.921 1.00 0.53 H new ATOM 180 N ILE A 14 1.433 -3.946 -6.709 1.00 0.23 N ATOM 181 CA ILE A 14 1.896 -2.583 -6.926 1.00 0.25 C ATOM 182 C ILE A 14 3.355 -2.492 -6.456 1.00 0.22 C ATOM 183 O ILE A 14 4.243 -2.026 -7.185 1.00 0.22 O ATOM 184 CB ILE A 14 1.018 -1.621 -6.107 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.399 -1.632 -6.657 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.589 -0.210 -6.112 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.400 -0.999 -5.743 1.00 0.41 C ATOM 0 H ILE A 14 0.718 -4.030 -5.987 1.00 0.23 H new ATOM 0 HA ILE A 14 1.830 -2.314 -7.980 1.00 0.25 H new ATOM 0 HB ILE A 14 1.002 -1.961 -5.071 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.413 -1.111 -7.614 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.697 -2.662 -6.851 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.945 0.445 -5.525 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.589 -0.221 -5.678 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.642 0.157 -7.137 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.389 -1.043 -6.200 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.415 -1.534 -4.793 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.127 0.042 -5.569 1.00 0.41 H new ATOM 199 N VAL A 15 3.591 -2.956 -5.237 1.00 0.21 N ATOM 200 CA VAL A 15 4.917 -2.993 -4.645 1.00 0.19 C ATOM 201 C VAL A 15 5.859 -3.859 -5.483 1.00 0.18 C ATOM 202 O VAL A 15 7.025 -3.540 -5.634 1.00 0.22 O ATOM 203 CB VAL A 15 4.859 -3.497 -3.173 1.00 0.22 C ATOM 204 CG1 VAL A 15 6.241 -3.666 -2.567 1.00 0.23 C ATOM 205 CG2 VAL A 15 4.068 -2.529 -2.336 1.00 0.29 C ATOM 0 H VAL A 15 2.859 -3.320 -4.627 1.00 0.21 H new ATOM 0 HA VAL A 15 5.310 -1.976 -4.633 1.00 0.19 H new ATOM 0 HB VAL A 15 4.377 -4.475 -3.184 1.00 0.22 H new ATOM 0 HG11 VAL A 15 6.147 -4.019 -1.540 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.808 -4.392 -3.150 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.762 -2.708 -2.575 1.00 0.23 H new ATOM 0 HG21 VAL A 15 4.030 -2.885 -1.307 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.545 -1.550 -2.364 1.00 0.29 H new ATOM 0 HG23 VAL A 15 3.055 -2.450 -2.731 1.00 0.29 H new ATOM 215 N ASN A 16 5.333 -4.916 -6.052 1.00 0.17 N ATOM 216 CA ASN A 16 6.106 -5.812 -6.914 1.00 0.19 C ATOM 217 C ASN A 16 6.655 -5.053 -8.105 1.00 0.22 C ATOM 218 O ASN A 16 7.795 -5.234 -8.495 1.00 0.27 O ATOM 219 CB ASN A 16 5.233 -6.960 -7.423 1.00 0.23 C ATOM 220 CG ASN A 16 6.032 -8.111 -8.028 1.00 0.31 C ATOM 221 OD1 ASN A 16 7.095 -8.501 -7.372 1.00 0.64 O flip ATOM 222 ND2 ASN A 16 5.618 -8.715 -9.021 1.00 0.29 N flip ATOM 0 H ASN A 16 4.357 -5.190 -5.938 1.00 0.17 H new ATOM 0 HA ASN A 16 6.928 -6.216 -6.323 1.00 0.19 H new ATOM 0 HB2 ASN A 16 4.630 -7.341 -6.598 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.541 -6.575 -8.172 1.00 0.23 H new ATOM 0 HD21 ASN A 16 4.786 -8.384 -9.509 1.00 0.29 H new ATOM 0 HD22 ASN A 16 6.108 -9.546 -9.354 1.00 0.29 H new ATOM 229 N GLU A 17 5.848 -4.166 -8.623 1.00 0.23 N ATOM 230 CA GLU A 17 6.181 -3.402 -9.798 1.00 0.29 C ATOM 231 C GLU A 17 7.107 -2.222 -9.466 1.00 0.30 C ATOM 232 O GLU A 17 8.172 -2.067 -10.065 1.00 0.44 O ATOM 233 CB GLU A 17 4.883 -2.916 -10.448 1.00 0.38 C ATOM 234 CG GLU A 17 5.056 -2.160 -11.746 1.00 0.63 C ATOM 235 CD GLU A 17 3.733 -1.828 -12.377 1.00 1.21 C ATOM 236 OE1 GLU A 17 3.176 -2.661 -13.110 1.00 1.48 O ATOM 237 OE2 GLU A 17 3.228 -0.718 -12.159 1.00 2.00 O ATOM 0 H GLU A 17 4.929 -3.950 -8.237 1.00 0.23 H new ATOM 0 HA GLU A 17 6.727 -4.039 -10.494 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.242 -3.779 -10.631 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.359 -2.274 -9.740 1.00 0.38 H new ATOM 0 HG2 GLU A 17 5.611 -1.241 -11.560 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.650 -2.757 -12.438 1.00 0.63 H new ATOM 244 N ILE A 18 6.716 -1.418 -8.498 1.00 0.23 N ATOM 245 CA ILE A 18 7.453 -0.200 -8.179 1.00 0.25 C ATOM 246 C ILE A 18 8.667 -0.478 -7.274 1.00 0.25 C ATOM 247 O ILE A 18 9.791 -0.102 -7.607 1.00 0.28 O ATOM 248 CB ILE A 18 6.508 0.814 -7.496 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.319 1.103 -8.409 1.00 0.27 C ATOM 250 CG2 ILE A 18 7.258 2.104 -7.213 1.00 0.28 C ATOM 251 CD1 ILE A 18 4.190 1.827 -7.742 1.00 0.28 C ATOM 0 H ILE A 18 5.894 -1.581 -7.916 1.00 0.23 H new ATOM 0 HA ILE A 18 7.831 0.214 -9.114 1.00 0.25 H new ATOM 0 HB ILE A 18 6.149 0.393 -6.557 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.663 1.694 -9.258 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.945 0.160 -8.808 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.588 2.816 -6.731 1.00 0.28 H new ATOM 0 HG22 ILE A 18 8.102 1.897 -6.555 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.623 2.526 -8.150 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.388 1.992 -8.461 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.815 1.230 -6.911 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.544 2.787 -7.368 1.00 0.28 H new ATOM 263 N ALA A 19 8.442 -1.140 -6.156 1.00 0.23 N ATOM 264 CA ALA A 19 9.508 -1.433 -5.201 1.00 0.26 C ATOM 265 C ALA A 19 10.348 -2.598 -5.699 1.00 0.26 C ATOM 266 O ALA A 19 11.561 -2.619 -5.543 1.00 0.34 O ATOM 267 CB ALA A 19 8.909 -1.806 -3.863 1.00 0.28 C ATOM 0 H ALA A 19 7.525 -1.490 -5.880 1.00 0.23 H new ATOM 0 HA ALA A 19 10.133 -0.547 -5.095 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.708 -2.024 -3.154 1.00 0.28 H new ATOM 0 HB2 ALA A 19 8.309 -0.977 -3.489 1.00 0.28 H new ATOM 0 HB3 ALA A 19 8.278 -2.687 -3.980 1.00 0.28 H new ATOM 273 N GLY A 20 9.678 -3.559 -6.301 1.00 0.23 N ATOM 274 CA GLY A 20 10.327 -4.751 -6.800 1.00 0.26 C ATOM 275 C GLY A 20 10.286 -5.852 -5.773 1.00 0.29 C ATOM 276 O GLY A 20 11.162 -6.702 -5.724 1.00 0.46 O ATOM 0 H GLY A 20 8.670 -3.535 -6.457 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.835 -5.082 -7.715 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.362 -4.526 -7.058 1.00 0.26 H new ATOM 280 N ILE A 21 9.263 -5.823 -4.946 1.00 0.27 N ATOM 281 CA ILE A 21 9.118 -6.786 -3.869 1.00 0.30 C ATOM 282 C ILE A 21 7.989 -7.744 -4.194 1.00 0.28 C ATOM 283 O ILE A 21 6.915 -7.306 -4.560 1.00 0.28 O ATOM 284 CB ILE A 21 8.814 -6.076 -2.515 1.00 0.32 C ATOM 285 CG1 ILE A 21 9.914 -5.058 -2.154 1.00 0.37 C ATOM 286 CG2 ILE A 21 8.608 -7.078 -1.380 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.307 -5.653 -2.025 1.00 0.42 C ATOM 0 H ILE A 21 8.511 -5.136 -4.998 1.00 0.27 H new ATOM 0 HA ILE A 21 10.057 -7.330 -3.771 1.00 0.30 H new ATOM 0 HB ILE A 21 7.879 -5.531 -2.646 1.00 0.32 H new ATOM 0 HG12 ILE A 21 9.935 -4.279 -2.916 1.00 0.37 H new ATOM 0 HG13 ILE A 21 9.650 -4.576 -1.213 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.399 -6.542 -0.455 1.00 0.36 H new ATOM 0 HG22 ILE A 21 7.768 -7.731 -1.619 1.00 0.36 H new ATOM 0 HG23 ILE A 21 9.510 -7.678 -1.256 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.017 -4.866 -1.769 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.308 -6.411 -1.241 1.00 0.42 H new ATOM 0 HD13 ILE A 21 11.597 -6.109 -2.971 1.00 0.42 H new ATOM 299 N PRO A 22 8.269 -9.061 -4.144 1.00 0.31 N ATOM 300 CA PRO A 22 7.307 -10.138 -4.337 1.00 0.34 C ATOM 301 C PRO A 22 5.913 -9.858 -3.808 1.00 0.30 C ATOM 302 O PRO A 22 5.728 -9.422 -2.663 1.00 0.28 O ATOM 303 CB PRO A 22 7.940 -11.306 -3.552 1.00 0.39 C ATOM 304 CG PRO A 22 9.285 -10.818 -3.109 1.00 0.41 C ATOM 305 CD PRO A 22 9.589 -9.627 -3.946 1.00 0.36 C ATOM 0 HA PRO A 22 7.144 -10.317 -5.400 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.323 -11.582 -2.697 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.033 -12.193 -4.178 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.276 -10.558 -2.050 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.043 -11.591 -3.241 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.260 -8.933 -3.441 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.063 -9.900 -4.889 1.00 0.36 H new ATOM 313 N VAL A 23 4.936 -10.205 -4.632 1.00 0.31 N ATOM 314 CA VAL A 23 3.491 -10.089 -4.329 1.00 0.29 C ATOM 315 C VAL A 23 3.130 -11.058 -3.179 1.00 0.29 C ATOM 316 O VAL A 23 2.031 -11.059 -2.633 1.00 0.42 O ATOM 317 CB VAL A 23 2.610 -10.442 -5.595 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.124 -10.191 -5.374 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.081 -9.697 -6.823 1.00 0.41 C ATOM 0 H VAL A 23 5.117 -10.588 -5.560 1.00 0.31 H new ATOM 0 HA VAL A 23 3.285 -9.059 -4.039 1.00 0.29 H new ATOM 0 HB VAL A 23 2.740 -11.512 -5.756 1.00 0.36 H new ATOM 0 HG11 VAL A 23 0.573 -10.452 -6.277 1.00 0.69 H new ATOM 0 HG12 VAL A 23 0.771 -10.803 -4.544 1.00 0.69 H new ATOM 0 HG13 VAL A 23 0.963 -9.138 -5.142 1.00 0.69 H new ATOM 0 HG21 VAL A 23 2.453 -9.964 -7.673 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.014 -8.624 -6.645 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.115 -9.966 -7.037 1.00 0.41 H new ATOM 329 N GLU A 24 4.098 -11.829 -2.793 1.00 0.31 N ATOM 330 CA GLU A 24 3.926 -12.800 -1.769 1.00 0.36 C ATOM 331 C GLU A 24 4.578 -12.354 -0.467 1.00 0.35 C ATOM 332 O GLU A 24 4.224 -12.815 0.613 1.00 0.48 O ATOM 333 CB GLU A 24 4.473 -14.154 -2.198 1.00 0.55 C ATOM 334 CG GLU A 24 5.926 -14.117 -2.628 1.00 1.41 C ATOM 335 CD GLU A 24 6.503 -15.480 -2.838 1.00 1.82 C ATOM 336 OE1 GLU A 24 6.248 -16.080 -3.894 1.00 2.01 O ATOM 337 OE2 GLU A 24 7.204 -15.997 -1.940 1.00 2.34 O ATOM 0 H GLU A 24 5.038 -11.798 -3.187 1.00 0.31 H new ATOM 0 HA GLU A 24 2.855 -12.902 -1.595 1.00 0.36 H new ATOM 0 HB2 GLU A 24 4.366 -14.857 -1.372 1.00 0.55 H new ATOM 0 HB3 GLU A 24 3.869 -14.535 -3.022 1.00 0.55 H new ATOM 0 HG2 GLU A 24 6.012 -13.545 -3.552 1.00 1.41 H new ATOM 0 HG3 GLU A 24 6.511 -13.592 -1.872 1.00 1.41 H new ATOM 344 N ASP A 25 5.506 -11.429 -0.578 1.00 0.30 N ATOM 345 CA ASP A 25 6.277 -10.985 0.574 1.00 0.32 C ATOM 346 C ASP A 25 5.493 -9.928 1.303 1.00 0.29 C ATOM 347 O ASP A 25 5.552 -9.804 2.529 1.00 0.32 O ATOM 348 CB ASP A 25 7.624 -10.430 0.108 1.00 0.38 C ATOM 349 CG ASP A 25 8.599 -10.186 1.234 1.00 0.46 C ATOM 350 OD1 ASP A 25 9.124 -11.172 1.787 1.00 0.69 O ATOM 351 OD2 ASP A 25 8.911 -9.029 1.540 1.00 0.53 O ATOM 0 H ASP A 25 5.749 -10.966 -1.454 1.00 0.30 H new ATOM 0 HA ASP A 25 6.464 -11.822 1.247 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.069 -11.127 -0.602 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.457 -9.495 -0.426 1.00 0.38 H new ATOM 356 N VAL A 26 4.687 -9.249 0.530 1.00 0.27 N ATOM 357 CA VAL A 26 3.837 -8.169 0.958 1.00 0.27 C ATOM 358 C VAL A 26 2.524 -8.738 1.507 1.00 0.29 C ATOM 359 O VAL A 26 1.542 -8.921 0.795 1.00 0.37 O ATOM 360 CB VAL A 26 3.567 -7.194 -0.224 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.622 -6.084 0.175 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.862 -6.593 -0.730 1.00 0.38 C ATOM 0 H VAL A 26 4.601 -9.445 -0.467 1.00 0.27 H new ATOM 0 HA VAL A 26 4.335 -7.609 1.749 1.00 0.27 H new ATOM 0 HB VAL A 26 3.102 -7.776 -1.020 1.00 0.29 H new ATOM 0 HG11 VAL A 26 2.457 -5.423 -0.676 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.671 -6.512 0.492 1.00 0.40 H new ATOM 0 HG13 VAL A 26 3.056 -5.515 0.998 1.00 0.40 H new ATOM 0 HG21 VAL A 26 4.650 -5.915 -1.556 1.00 0.38 H new ATOM 0 HG22 VAL A 26 5.347 -6.043 0.076 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.522 -7.389 -1.074 1.00 0.38 H new ATOM 372 N LYS A 27 2.597 -9.150 2.726 1.00 0.33 N ATOM 373 CA LYS A 27 1.494 -9.660 3.471 1.00 0.38 C ATOM 374 C LYS A 27 1.207 -8.707 4.597 1.00 0.43 C ATOM 375 O LYS A 27 2.047 -7.884 4.905 1.00 0.98 O ATOM 376 CB LYS A 27 1.825 -11.051 3.963 1.00 0.57 C ATOM 377 CG LYS A 27 3.279 -11.226 4.314 1.00 0.47 C ATOM 378 CD LYS A 27 3.569 -12.611 4.818 1.00 0.96 C ATOM 379 CE LYS A 27 5.048 -12.778 5.047 1.00 1.16 C ATOM 380 NZ LYS A 27 5.810 -12.695 3.783 1.00 1.67 N ATOM 0 H LYS A 27 3.468 -9.141 3.257 1.00 0.33 H new ATOM 0 HA LYS A 27 0.599 -9.740 2.855 1.00 0.38 H new ATOM 0 HB2 LYS A 27 1.217 -11.273 4.840 1.00 0.57 H new ATOM 0 HB3 LYS A 27 1.554 -11.775 3.195 1.00 0.57 H new ATOM 0 HG2 LYS A 27 3.892 -11.023 3.436 1.00 0.47 H new ATOM 0 HG3 LYS A 27 3.560 -10.497 5.074 1.00 0.47 H new ATOM 0 HD2 LYS A 27 3.027 -12.790 5.746 1.00 0.96 H new ATOM 0 HD3 LYS A 27 3.219 -13.350 4.097 1.00 0.96 H new ATOM 0 HE2 LYS A 27 5.399 -12.008 5.735 1.00 1.16 H new ATOM 0 HE3 LYS A 27 5.236 -13.740 5.523 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 6.767 -13.076 3.929 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 5.325 -13.248 3.048 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 5.875 -11.702 3.482 1.00 1.67 H new ATOM 394 N LEU A 28 0.083 -8.878 5.255 1.00 0.37 N ATOM 395 CA LEU A 28 -0.502 -7.884 6.198 1.00 0.37 C ATOM 396 C LEU A 28 0.303 -7.650 7.501 1.00 0.41 C ATOM 397 O LEU A 28 -0.059 -6.840 8.342 1.00 0.55 O ATOM 398 CB LEU A 28 -2.003 -8.212 6.403 1.00 0.51 C ATOM 399 CG LEU A 28 -2.935 -7.112 6.939 1.00 0.47 C ATOM 400 CD1 LEU A 28 -4.319 -7.326 6.379 1.00 1.08 C ATOM 401 CD2 LEU A 28 -3.033 -7.127 8.455 1.00 0.99 C ATOM 0 H LEU A 28 -0.481 -9.723 5.165 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.426 -6.899 5.737 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -2.402 -8.545 5.445 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -2.065 -9.059 7.086 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.519 -6.153 6.631 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -4.987 -6.550 6.754 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -4.282 -7.279 5.291 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -4.689 -8.304 6.687 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -3.702 -6.332 8.784 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -3.423 -8.090 8.785 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -2.044 -6.970 8.885 1.00 0.99 H new ATOM 413 N ASP A 29 1.439 -8.233 7.590 1.00 0.41 N ATOM 414 CA ASP A 29 2.264 -8.074 8.746 1.00 0.51 C ATOM 415 C ASP A 29 3.482 -7.260 8.371 1.00 0.45 C ATOM 416 O ASP A 29 4.450 -7.162 9.132 1.00 0.63 O ATOM 417 CB ASP A 29 2.713 -9.417 9.269 1.00 0.66 C ATOM 418 CG ASP A 29 1.594 -10.342 9.670 1.00 1.43 C ATOM 419 OD1 ASP A 29 1.036 -10.166 10.773 1.00 1.81 O ATOM 420 OD2 ASP A 29 1.228 -11.242 8.886 1.00 2.11 O ATOM 0 H ASP A 29 1.832 -8.836 6.867 1.00 0.41 H new ATOM 0 HA ASP A 29 1.690 -7.568 9.522 1.00 0.51 H new ATOM 0 HB2 ASP A 29 3.315 -9.907 8.504 1.00 0.66 H new ATOM 0 HB3 ASP A 29 3.361 -9.258 10.131 1.00 0.66 H new ATOM 425 N LYS A 30 3.418 -6.642 7.210 1.00 0.31 N ATOM 426 CA LYS A 30 4.552 -5.952 6.641 1.00 0.30 C ATOM 427 C LYS A 30 4.383 -4.451 6.553 1.00 0.28 C ATOM 428 O LYS A 30 3.335 -3.939 6.155 1.00 0.35 O ATOM 429 CB LYS A 30 4.808 -6.486 5.255 1.00 0.33 C ATOM 430 CG LYS A 30 5.399 -7.876 5.210 1.00 0.37 C ATOM 431 CD LYS A 30 6.841 -7.858 5.658 1.00 0.38 C ATOM 432 CE LYS A 30 7.443 -9.238 5.629 1.00 0.48 C ATOM 433 NZ LYS A 30 8.886 -9.220 5.916 1.00 1.02 N ATOM 0 H LYS A 30 2.576 -6.605 6.635 1.00 0.31 H new ATOM 0 HA LYS A 30 5.390 -6.136 7.314 1.00 0.30 H new ATOM 0 HB2 LYS A 30 3.868 -6.488 4.702 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.481 -5.803 4.737 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.822 -8.543 5.851 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.333 -8.272 4.197 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.416 -7.195 5.012 1.00 0.38 H new ATOM 0 HD3 LYS A 30 6.905 -7.453 6.668 1.00 0.38 H new ATOM 0 HE2 LYS A 30 6.937 -9.869 6.359 1.00 0.48 H new ATOM 0 HE3 LYS A 30 7.274 -9.686 4.650 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 9.245 -10.195 5.952 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 9.382 -8.696 5.167 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 9.052 -8.756 6.832 1.00 1.02 H new ATOM 447 N SER A 31 5.406 -3.758 6.940 1.00 0.26 N ATOM 448 CA SER A 31 5.499 -2.369 6.774 1.00 0.28 C ATOM 449 C SER A 31 6.267 -2.121 5.470 1.00 0.43 C ATOM 450 O SER A 31 7.392 -2.604 5.335 1.00 1.05 O ATOM 451 CB SER A 31 6.288 -1.828 7.948 1.00 0.28 C ATOM 452 OG SER A 31 5.743 -2.276 9.183 1.00 1.16 O ATOM 0 H SER A 31 6.220 -4.172 7.394 1.00 0.26 H new ATOM 0 HA SER A 31 4.522 -1.887 6.730 1.00 0.28 H new ATOM 0 HB2 SER A 31 7.327 -2.147 7.869 1.00 0.28 H new ATOM 0 HB3 SER A 31 6.286 -0.738 7.920 1.00 0.28 H new ATOM 0 HG SER A 31 6.272 -1.914 9.924 1.00 1.16 H new ATOM 458 N PHE A 32 5.616 -1.482 4.501 1.00 0.26 N ATOM 459 CA PHE A 32 6.220 -1.114 3.187 1.00 0.25 C ATOM 460 C PHE A 32 7.687 -0.609 3.279 1.00 0.26 C ATOM 461 O PHE A 32 8.638 -1.396 3.170 1.00 0.32 O ATOM 462 CB PHE A 32 5.379 -0.057 2.470 1.00 0.32 C ATOM 463 CG PHE A 32 4.003 -0.478 2.080 1.00 0.26 C ATOM 464 CD1 PHE A 32 3.795 -1.203 0.930 1.00 0.33 C ATOM 465 CD2 PHE A 32 2.913 -0.121 2.846 1.00 0.26 C ATOM 466 CE1 PHE A 32 2.524 -1.567 0.546 1.00 0.36 C ATOM 467 CE2 PHE A 32 1.641 -0.485 2.471 1.00 0.28 C ATOM 468 CZ PHE A 32 1.446 -1.206 1.317 1.00 0.32 C ATOM 0 H PHE A 32 4.642 -1.194 4.590 1.00 0.26 H new ATOM 0 HA PHE A 32 6.233 -2.044 2.618 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.302 0.818 3.116 1.00 0.32 H new ATOM 0 HB3 PHE A 32 5.911 0.256 1.572 1.00 0.32 H new ATOM 0 HD1 PHE A 32 4.639 -1.490 0.321 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.060 0.451 3.750 1.00 0.26 H new ATOM 0 HE1 PHE A 32 2.375 -2.136 -0.360 1.00 0.36 H new ATOM 0 HE2 PHE A 32 0.796 -0.205 3.083 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.447 -1.488 1.017 1.00 0.32 H new ATOM 478 N THR A 33 7.873 0.676 3.475 1.00 0.27 N ATOM 479 CA THR A 33 9.198 1.265 3.600 1.00 0.31 C ATOM 480 C THR A 33 9.789 1.080 4.998 1.00 0.33 C ATOM 481 O THR A 33 10.082 2.043 5.699 1.00 0.47 O ATOM 482 CB THR A 33 9.156 2.746 3.226 1.00 0.37 C ATOM 483 OG1 THR A 33 7.818 3.238 3.405 1.00 0.47 O ATOM 484 CG2 THR A 33 9.609 2.968 1.792 1.00 0.39 C ATOM 0 H THR A 33 7.111 1.349 3.553 1.00 0.27 H new ATOM 0 HA THR A 33 9.853 0.738 2.906 1.00 0.31 H new ATOM 0 HB THR A 33 9.842 3.290 3.876 1.00 0.37 H new ATOM 0 HG1 THR A 33 7.591 3.229 4.358 1.00 0.47 H new ATOM 0 HG21 THR A 33 9.567 4.032 1.558 1.00 0.39 H new ATOM 0 HG22 THR A 33 10.632 2.610 1.674 1.00 0.39 H new ATOM 0 HG23 THR A 33 8.953 2.421 1.114 1.00 0.39 H new ATOM 492 N ASP A 34 9.926 -0.164 5.393 1.00 0.34 N ATOM 493 CA ASP A 34 10.486 -0.525 6.683 1.00 0.39 C ATOM 494 C ASP A 34 10.839 -1.991 6.707 1.00 0.42 C ATOM 495 O ASP A 34 12.004 -2.359 6.723 1.00 0.57 O ATOM 496 CB ASP A 34 9.505 -0.204 7.827 1.00 0.43 C ATOM 497 CG ASP A 34 9.956 -0.753 9.174 1.00 0.59 C ATOM 498 OD1 ASP A 34 10.795 -0.113 9.834 1.00 0.72 O ATOM 499 OD2 ASP A 34 9.493 -1.833 9.587 1.00 0.73 O ATOM 0 H ASP A 34 9.650 -0.965 4.825 1.00 0.34 H new ATOM 0 HA ASP A 34 11.390 0.066 6.832 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.387 0.877 7.903 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.525 -0.615 7.583 1.00 0.43 H new ATOM 504 N ASP A 35 9.833 -2.829 6.628 1.00 0.36 N ATOM 505 CA ASP A 35 10.046 -4.260 6.753 1.00 0.43 C ATOM 506 C ASP A 35 10.262 -4.865 5.389 1.00 0.44 C ATOM 507 O ASP A 35 11.233 -5.578 5.167 1.00 0.58 O ATOM 508 CB ASP A 35 8.860 -4.936 7.430 1.00 0.48 C ATOM 509 CG ASP A 35 9.280 -6.182 8.172 1.00 0.95 C ATOM 510 OD1 ASP A 35 9.647 -6.068 9.352 1.00 1.46 O ATOM 511 OD2 ASP A 35 9.244 -7.272 7.612 1.00 1.34 O ATOM 0 H ASP A 35 8.863 -2.552 6.479 1.00 0.36 H new ATOM 0 HA ASP A 35 10.930 -4.419 7.371 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.391 -4.239 8.124 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.111 -5.193 6.681 1.00 0.48 H new ATOM 516 N LEU A 36 9.360 -4.539 4.466 1.00 0.36 N ATOM 517 CA LEU A 36 9.442 -5.015 3.077 1.00 0.39 C ATOM 518 C LEU A 36 10.649 -4.433 2.406 1.00 0.46 C ATOM 519 O LEU A 36 11.394 -5.128 1.702 1.00 0.58 O ATOM 520 CB LEU A 36 8.212 -4.555 2.292 1.00 0.35 C ATOM 521 CG LEU A 36 6.898 -5.177 2.678 1.00 0.33 C ATOM 522 CD1 LEU A 36 5.755 -4.449 1.997 1.00 0.35 C ATOM 523 CD2 LEU A 36 6.896 -6.629 2.275 1.00 0.34 C ATOM 0 H LEU A 36 8.555 -3.942 4.653 1.00 0.36 H new ATOM 0 HA LEU A 36 9.500 -6.103 3.095 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.123 -3.474 2.401 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.387 -4.756 1.235 1.00 0.35 H new ATOM 0 HG LEU A 36 6.766 -5.099 3.757 1.00 0.33 H new ATOM 0 HD11 LEU A 36 4.809 -4.908 2.284 1.00 0.35 H new ATOM 0 HD12 LEU A 36 5.758 -3.402 2.301 1.00 0.35 H new ATOM 0 HD13 LEU A 36 5.876 -4.513 0.916 1.00 0.35 H new ATOM 0 HD21 LEU A 36 5.945 -7.083 2.554 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.033 -6.707 1.197 1.00 0.34 H new ATOM 0 HD23 LEU A 36 7.708 -7.149 2.783 1.00 0.34 H new ATOM 535 N ASP A 37 10.818 -3.154 2.660 1.00 0.41 N ATOM 536 CA ASP A 37 11.832 -2.309 2.076 1.00 0.52 C ATOM 537 C ASP A 37 11.500 -1.997 0.643 1.00 0.63 C ATOM 538 O ASP A 37 11.760 -2.767 -0.270 1.00 0.85 O ATOM 539 CB ASP A 37 13.276 -2.813 2.237 1.00 0.75 C ATOM 540 CG ASP A 37 14.263 -1.884 1.557 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.334 -0.695 1.934 1.00 1.02 O ATOM 542 OD2 ASP A 37 14.991 -2.326 0.636 1.00 1.14 O ATOM 0 H ASP A 37 10.219 -2.651 3.314 1.00 0.41 H new ATOM 0 HA ASP A 37 11.812 -1.386 2.656 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.519 -2.893 3.296 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.364 -3.813 1.813 1.00 0.75 H new ATOM 547 N VAL A 38 10.863 -0.886 0.472 1.00 0.56 N ATOM 548 CA VAL A 38 10.499 -0.397 -0.821 1.00 0.80 C ATOM 549 C VAL A 38 11.660 0.411 -1.336 1.00 0.70 C ATOM 550 O VAL A 38 12.484 -0.080 -2.114 1.00 0.96 O ATOM 551 CB VAL A 38 9.185 0.461 -0.737 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.846 1.138 -2.067 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.024 -0.425 -0.308 1.00 1.79 C ATOM 0 H VAL A 38 10.575 -0.280 1.240 1.00 0.56 H new ATOM 0 HA VAL A 38 10.288 -1.219 -1.505 1.00 0.80 H new ATOM 0 HB VAL A 38 9.355 1.248 -0.002 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.930 1.719 -1.957 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.662 1.800 -2.357 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.704 0.379 -2.836 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.113 0.171 -0.250 1.00 1.79 H new ATOM 0 HG22 VAL A 38 7.888 -1.225 -1.036 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.238 -0.857 0.670 1.00 1.79 H new ATOM 563 N ASP A 39 11.743 1.598 -0.837 1.00 0.50 N ATOM 564 CA ASP A 39 12.766 2.558 -1.167 1.00 0.50 C ATOM 565 C ASP A 39 12.535 3.827 -0.374 1.00 0.53 C ATOM 566 O ASP A 39 12.915 3.908 0.790 1.00 0.78 O ATOM 567 CB ASP A 39 12.835 2.854 -2.692 1.00 0.56 C ATOM 568 CG ASP A 39 13.751 4.007 -3.031 1.00 0.66 C ATOM 569 OD1 ASP A 39 14.989 3.826 -2.916 1.00 0.79 O ATOM 570 OD2 ASP A 39 13.268 5.067 -3.452 1.00 0.69 O ATOM 0 H ASP A 39 11.072 1.951 -0.155 1.00 0.50 H new ATOM 0 HA ASP A 39 13.732 2.130 -0.898 1.00 0.50 H new ATOM 0 HB2 ASP A 39 13.177 1.960 -3.214 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.833 3.074 -3.059 1.00 0.56 H new ATOM 575 N SER A 40 11.798 4.748 -0.972 1.00 0.59 N ATOM 576 CA SER A 40 11.531 6.045 -0.429 1.00 0.68 C ATOM 577 C SER A 40 10.747 6.814 -1.487 1.00 0.64 C ATOM 578 O SER A 40 9.601 7.137 -1.314 1.00 0.71 O ATOM 579 CB SER A 40 12.865 6.762 -0.161 1.00 0.90 C ATOM 580 OG SER A 40 12.656 8.000 0.557 1.00 1.23 O ATOM 0 H SER A 40 11.359 4.596 -1.880 1.00 0.59 H new ATOM 0 HA SER A 40 10.971 5.978 0.504 1.00 0.68 H new ATOM 0 HB2 SER A 40 13.522 6.111 0.415 1.00 0.90 H new ATOM 0 HB3 SER A 40 13.368 6.967 -1.106 1.00 0.90 H new ATOM 585 N LEU A 41 11.344 6.961 -2.639 1.00 0.60 N ATOM 586 CA LEU A 41 10.745 7.750 -3.714 1.00 0.64 C ATOM 587 C LEU A 41 9.692 6.921 -4.397 1.00 0.54 C ATOM 588 O LEU A 41 8.636 7.413 -4.810 1.00 0.60 O ATOM 589 CB LEU A 41 11.802 8.212 -4.726 1.00 0.75 C ATOM 590 CG LEU A 41 12.917 9.115 -4.183 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.865 9.514 -5.303 1.00 1.02 C ATOM 592 CD2 LEU A 41 12.336 10.354 -3.509 1.00 1.02 C ATOM 0 H LEU A 41 12.248 6.549 -2.870 1.00 0.60 H new ATOM 0 HA LEU A 41 10.294 8.645 -3.286 1.00 0.64 H new ATOM 0 HB2 LEU A 41 12.263 7.328 -5.167 1.00 0.75 H new ATOM 0 HB3 LEU A 41 11.295 8.742 -5.532 1.00 0.75 H new ATOM 0 HG LEU A 41 13.476 8.554 -3.434 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.651 10.155 -4.903 1.00 1.02 H new ATOM 0 HD12 LEU A 41 14.312 8.620 -5.738 1.00 1.02 H new ATOM 0 HD13 LEU A 41 13.313 10.054 -6.072 1.00 1.02 H new ATOM 0 HD21 LEU A 41 13.147 10.978 -3.133 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.749 10.920 -4.232 1.00 1.02 H new ATOM 0 HD23 LEU A 41 11.697 10.051 -2.680 1.00 1.02 H new ATOM 604 N SER A 42 9.957 5.637 -4.423 1.00 0.43 N ATOM 605 CA SER A 42 9.083 4.662 -5.002 1.00 0.38 C ATOM 606 C SER A 42 7.823 4.499 -4.157 1.00 0.30 C ATOM 607 O SER A 42 6.830 3.959 -4.608 1.00 0.33 O ATOM 608 CB SER A 42 9.832 3.347 -5.078 1.00 0.39 C ATOM 609 OG SER A 42 11.025 3.503 -5.827 1.00 1.02 O ATOM 0 H SER A 42 10.810 5.238 -4.030 1.00 0.43 H new ATOM 0 HA SER A 42 8.777 4.984 -5.997 1.00 0.38 H new ATOM 0 HB2 SER A 42 10.069 2.997 -4.073 1.00 0.39 H new ATOM 0 HB3 SER A 42 9.201 2.588 -5.540 1.00 0.39 H new ATOM 0 HG SER A 42 11.500 2.647 -5.867 1.00 1.02 H new ATOM 615 N MET A 43 7.867 5.006 -2.950 1.00 0.26 N ATOM 616 CA MET A 43 6.768 4.892 -2.044 1.00 0.26 C ATOM 617 C MET A 43 5.565 5.689 -2.518 1.00 0.25 C ATOM 618 O MET A 43 4.457 5.177 -2.580 1.00 0.26 O ATOM 619 CB MET A 43 7.186 5.347 -0.675 1.00 0.35 C ATOM 620 CG MET A 43 6.052 5.368 0.283 1.00 0.48 C ATOM 621 SD MET A 43 5.129 3.827 0.272 1.00 0.55 S ATOM 622 CE MET A 43 6.442 2.720 0.630 1.00 0.52 C ATOM 0 H MET A 43 8.671 5.509 -2.574 1.00 0.26 H new ATOM 0 HA MET A 43 6.473 3.843 -2.004 1.00 0.26 H new ATOM 0 HB2 MET A 43 7.966 4.686 -0.297 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.620 6.345 -0.743 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.430 5.556 1.288 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.383 6.192 0.035 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.436 1.903 -0.091 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.392 3.251 0.569 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.315 2.318 1.635 1.00 0.52 H new ATOM 632 N VAL A 44 5.809 6.913 -2.916 1.00 0.29 N ATOM 633 CA VAL A 44 4.762 7.808 -3.344 1.00 0.33 C ATOM 634 C VAL A 44 4.111 7.291 -4.636 1.00 0.26 C ATOM 635 O VAL A 44 2.928 7.514 -4.882 1.00 0.28 O ATOM 636 CB VAL A 44 5.310 9.260 -3.493 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.230 10.236 -3.936 1.00 0.55 C ATOM 638 CG2 VAL A 44 5.937 9.720 -2.171 1.00 0.56 C ATOM 0 H VAL A 44 6.744 7.319 -2.952 1.00 0.29 H new ATOM 0 HA VAL A 44 3.983 7.839 -2.582 1.00 0.33 H new ATOM 0 HB VAL A 44 6.073 9.248 -4.272 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.657 11.235 -4.027 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.831 9.923 -4.901 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.428 10.250 -3.198 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.318 10.735 -2.283 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.183 9.700 -1.384 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.757 9.052 -1.905 1.00 0.56 H new ATOM 648 N GLU A 45 4.863 6.482 -5.385 1.00 0.24 N ATOM 649 CA GLU A 45 4.368 5.901 -6.603 1.00 0.22 C ATOM 650 C GLU A 45 3.354 4.822 -6.233 1.00 0.19 C ATOM 651 O GLU A 45 2.325 4.666 -6.894 1.00 0.21 O ATOM 652 CB GLU A 45 5.520 5.277 -7.396 1.00 0.29 C ATOM 653 CG GLU A 45 6.730 6.183 -7.594 1.00 0.47 C ATOM 654 CD GLU A 45 6.420 7.440 -8.362 1.00 1.18 C ATOM 655 OE1 GLU A 45 5.966 8.416 -7.755 1.00 2.08 O ATOM 656 OE2 GLU A 45 6.664 7.472 -9.591 1.00 1.25 O ATOM 0 H GLU A 45 5.822 6.222 -5.154 1.00 0.24 H new ATOM 0 HA GLU A 45 3.901 6.668 -7.221 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.844 4.370 -6.885 1.00 0.29 H new ATOM 0 HB3 GLU A 45 5.146 4.976 -8.375 1.00 0.29 H new ATOM 0 HG2 GLU A 45 7.135 6.453 -6.619 1.00 0.47 H new ATOM 0 HG3 GLU A 45 7.507 5.628 -8.119 1.00 0.47 H new ATOM 663 N VAL A 46 3.663 4.093 -5.150 1.00 0.20 N ATOM 664 CA VAL A 46 2.801 3.040 -4.610 1.00 0.22 C ATOM 665 C VAL A 46 1.501 3.664 -4.131 1.00 0.25 C ATOM 666 O VAL A 46 0.424 3.160 -4.434 1.00 0.31 O ATOM 667 CB VAL A 46 3.495 2.280 -3.424 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.573 1.224 -2.822 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.787 1.627 -3.885 1.00 0.49 C ATOM 0 H VAL A 46 4.526 4.222 -4.623 1.00 0.20 H new ATOM 0 HA VAL A 46 2.604 2.314 -5.399 1.00 0.22 H new ATOM 0 HB VAL A 46 3.722 3.019 -2.655 1.00 0.27 H new ATOM 0 HG11 VAL A 46 3.085 0.717 -2.004 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.670 1.703 -2.444 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.304 0.496 -3.588 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.251 1.106 -3.047 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.571 0.914 -4.680 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.468 2.392 -4.259 1.00 0.49 H new ATOM 679 N VAL A 47 1.628 4.766 -3.390 1.00 0.25 N ATOM 680 CA VAL A 47 0.481 5.532 -2.892 1.00 0.28 C ATOM 681 C VAL A 47 -0.449 5.867 -4.067 1.00 0.27 C ATOM 682 O VAL A 47 -1.595 5.411 -4.108 1.00 0.30 O ATOM 683 CB VAL A 47 0.962 6.846 -2.216 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.211 7.630 -1.660 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.963 6.550 -1.109 1.00 0.32 C ATOM 0 H VAL A 47 2.531 5.155 -3.117 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.055 4.935 -2.154 1.00 0.28 H new ATOM 0 HB VAL A 47 1.453 7.451 -2.978 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.152 8.545 -1.192 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -0.896 7.883 -2.469 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.734 7.026 -0.918 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.285 7.485 -0.651 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.495 5.918 -0.354 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.827 6.034 -1.528 1.00 0.32 H new ATOM 695 N VAL A 48 0.066 6.648 -5.012 1.00 0.25 N ATOM 696 CA VAL A 48 -0.654 6.980 -6.266 1.00 0.28 C ATOM 697 C VAL A 48 -1.254 5.708 -6.960 1.00 0.28 C ATOM 698 O VAL A 48 -2.423 5.697 -7.370 1.00 0.31 O ATOM 699 CB VAL A 48 0.291 7.724 -7.262 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.405 8.009 -8.583 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.785 9.026 -6.656 1.00 0.58 C ATOM 0 H VAL A 48 0.990 7.074 -4.943 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.482 7.633 -5.991 1.00 0.28 H new ATOM 0 HB VAL A 48 1.141 7.069 -7.455 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.282 8.527 -9.252 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.717 7.070 -9.040 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.280 8.634 -8.406 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.442 9.531 -7.364 1.00 0.58 H new ATOM 0 HG22 VAL A 48 -0.066 9.668 -6.430 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.334 8.815 -5.738 1.00 0.58 H new ATOM 711 N ALA A 49 -0.462 4.652 -7.078 1.00 0.29 N ATOM 712 CA ALA A 49 -0.902 3.419 -7.749 1.00 0.34 C ATOM 713 C ALA A 49 -2.034 2.707 -6.999 1.00 0.36 C ATOM 714 O ALA A 49 -2.903 2.078 -7.622 1.00 0.42 O ATOM 715 CB ALA A 49 0.263 2.476 -7.959 1.00 0.38 C ATOM 0 H ALA A 49 0.492 4.616 -6.720 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.299 3.719 -8.719 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.086 1.571 -8.457 1.00 0.38 H new ATOM 0 HB2 ALA A 49 1.018 2.962 -8.577 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.698 2.215 -6.994 1.00 0.38 H new ATOM 721 N ALA A 50 -2.029 2.804 -5.680 1.00 0.34 N ATOM 722 CA ALA A 50 -3.061 2.196 -4.847 1.00 0.37 C ATOM 723 C ALA A 50 -4.405 2.837 -5.122 1.00 0.36 C ATOM 724 O ALA A 50 -5.437 2.152 -5.154 1.00 0.38 O ATOM 725 CB ALA A 50 -2.699 2.309 -3.375 1.00 0.38 C ATOM 0 H ALA A 50 -1.312 3.305 -5.154 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.128 1.137 -5.097 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.482 1.849 -2.771 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.753 1.798 -3.193 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.602 3.360 -3.104 1.00 0.38 H new ATOM 731 N GLU A 51 -4.382 4.137 -5.390 1.00 0.36 N ATOM 732 CA GLU A 51 -5.582 4.897 -5.688 1.00 0.39 C ATOM 733 C GLU A 51 -6.270 4.325 -6.914 1.00 0.42 C ATOM 734 O GLU A 51 -7.474 4.139 -6.938 1.00 0.53 O ATOM 735 CB GLU A 51 -5.232 6.345 -5.963 1.00 0.37 C ATOM 736 CG GLU A 51 -4.388 6.991 -4.898 1.00 0.47 C ATOM 737 CD GLU A 51 -4.176 8.447 -5.159 1.00 0.94 C ATOM 738 OE1 GLU A 51 -3.271 8.815 -5.942 1.00 1.36 O ATOM 739 OE2 GLU A 51 -4.900 9.257 -4.581 1.00 1.11 O ATOM 0 H GLU A 51 -3.526 4.692 -5.406 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.247 4.836 -4.826 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.704 6.405 -6.915 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -6.155 6.915 -6.074 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.868 6.863 -3.928 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.423 6.488 -4.845 1.00 0.47 H new ATOM 746 N GLU A 52 -5.471 4.020 -7.906 1.00 0.40 N ATOM 747 CA GLU A 52 -5.947 3.495 -9.163 1.00 0.48 C ATOM 748 C GLU A 52 -6.392 2.035 -9.021 1.00 0.43 C ATOM 749 O GLU A 52 -7.344 1.597 -9.660 1.00 0.55 O ATOM 750 CB GLU A 52 -4.832 3.597 -10.197 1.00 0.61 C ATOM 751 CG GLU A 52 -5.206 3.083 -11.565 1.00 0.77 C ATOM 752 CD GLU A 52 -4.050 3.100 -12.511 1.00 1.23 C ATOM 753 OE1 GLU A 52 -3.768 4.151 -13.110 1.00 1.49 O ATOM 754 OE2 GLU A 52 -3.396 2.057 -12.668 1.00 2.09 O ATOM 0 H GLU A 52 -4.458 4.131 -7.863 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.810 4.079 -9.482 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.527 4.640 -10.284 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -3.966 3.041 -9.837 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -5.586 2.065 -11.477 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -6.014 3.691 -11.971 1.00 0.77 H new ATOM 761 N ARG A 53 -5.723 1.301 -8.162 1.00 0.34 N ATOM 762 CA ARG A 53 -5.976 -0.120 -8.023 1.00 0.34 C ATOM 763 C ARG A 53 -7.259 -0.373 -7.251 1.00 0.31 C ATOM 764 O ARG A 53 -7.998 -1.310 -7.539 1.00 0.44 O ATOM 765 CB ARG A 53 -4.781 -0.808 -7.329 1.00 0.40 C ATOM 766 CG ARG A 53 -4.947 -2.310 -7.107 1.00 0.53 C ATOM 767 CD ARG A 53 -5.054 -3.080 -8.416 1.00 0.70 C ATOM 768 NE ARG A 53 -5.368 -4.494 -8.172 1.00 1.27 N ATOM 769 CZ ARG A 53 -5.475 -5.453 -9.105 1.00 1.88 C ATOM 770 NH1 ARG A 53 -5.301 -5.183 -10.393 1.00 2.23 N ATOM 771 NH2 ARG A 53 -5.741 -6.691 -8.736 1.00 2.75 N ATOM 0 H ARG A 53 -4.996 1.664 -7.545 1.00 0.34 H new ATOM 0 HA ARG A 53 -6.096 -0.545 -9.020 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.886 -0.640 -7.928 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.614 -0.329 -6.364 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -4.099 -2.686 -6.535 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.840 -2.490 -6.508 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -5.828 -2.635 -9.041 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -4.116 -3.002 -8.966 1.00 0.70 H new ATOM 0 HE ARG A 53 -5.519 -4.773 -7.203 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -5.082 -4.232 -10.690 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -5.387 -5.926 -11.086 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -5.864 -6.914 -7.748 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -5.824 -7.426 -9.438 1.00 2.75 H new ATOM 785 N PHE A 54 -7.529 0.468 -6.291 1.00 0.25 N ATOM 786 CA PHE A 54 -8.669 0.259 -5.429 1.00 0.31 C ATOM 787 C PHE A 54 -9.793 1.260 -5.686 1.00 0.32 C ATOM 788 O PHE A 54 -10.855 1.190 -5.046 1.00 0.36 O ATOM 789 CB PHE A 54 -8.223 0.318 -3.983 1.00 0.38 C ATOM 790 CG PHE A 54 -7.134 -0.660 -3.642 1.00 0.38 C ATOM 791 CD1 PHE A 54 -7.305 -2.015 -3.863 1.00 0.69 C ATOM 792 CD2 PHE A 54 -5.944 -0.225 -3.085 1.00 0.62 C ATOM 793 CE1 PHE A 54 -6.313 -2.903 -3.539 1.00 0.73 C ATOM 794 CE2 PHE A 54 -4.952 -1.119 -2.757 1.00 0.63 C ATOM 795 CZ PHE A 54 -5.140 -2.452 -2.983 1.00 0.46 C ATOM 0 H PHE A 54 -6.980 1.302 -6.083 1.00 0.25 H new ATOM 0 HA PHE A 54 -9.077 -0.727 -5.652 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.875 1.327 -3.761 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -9.082 0.129 -3.340 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -8.227 -2.376 -4.294 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -5.793 0.829 -2.906 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -6.453 -3.958 -3.721 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -4.028 -0.768 -2.322 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.363 -3.156 -2.724 1.00 0.46 H new ATOM 805 N ASP A 55 -9.530 2.208 -6.589 1.00 0.38 N ATOM 806 CA ASP A 55 -10.483 3.270 -7.031 1.00 0.45 C ATOM 807 C ASP A 55 -10.691 4.345 -5.937 1.00 0.50 C ATOM 808 O ASP A 55 -11.410 5.337 -6.115 1.00 0.89 O ATOM 809 CB ASP A 55 -11.826 2.667 -7.516 1.00 0.51 C ATOM 810 CG ASP A 55 -12.694 3.652 -8.268 1.00 1.10 C ATOM 811 OD1 ASP A 55 -12.328 4.085 -9.387 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.739 4.063 -7.726 1.00 2.02 O ATOM 0 H ASP A 55 -8.626 2.274 -7.056 1.00 0.38 H new ATOM 0 HA ASP A 55 -10.033 3.773 -7.887 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.620 1.812 -8.160 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.379 2.292 -6.655 1.00 0.51 H new ATOM 817 N VAL A 56 -10.004 4.176 -4.840 1.00 0.40 N ATOM 818 CA VAL A 56 -10.082 5.078 -3.712 1.00 0.48 C ATOM 819 C VAL A 56 -8.847 5.957 -3.673 1.00 0.67 C ATOM 820 O VAL A 56 -7.731 5.463 -3.660 1.00 1.61 O ATOM 821 CB VAL A 56 -10.261 4.301 -2.360 1.00 0.50 C ATOM 822 CG1 VAL A 56 -9.223 3.203 -2.177 1.00 1.07 C ATOM 823 CG2 VAL A 56 -10.221 5.253 -1.172 1.00 1.21 C ATOM 0 H VAL A 56 -9.362 3.396 -4.698 1.00 0.40 H new ATOM 0 HA VAL A 56 -10.963 5.707 -3.837 1.00 0.48 H new ATOM 0 HB VAL A 56 -11.241 3.826 -2.406 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -9.392 2.697 -1.226 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -9.307 2.483 -2.991 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -8.225 3.641 -2.182 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -10.347 4.688 -0.249 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -9.262 5.770 -1.152 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -11.025 5.983 -1.264 1.00 1.21 H new ATOM 833 N LYS A 57 -9.064 7.251 -3.727 1.00 0.51 N ATOM 834 CA LYS A 57 -7.969 8.200 -3.690 1.00 0.49 C ATOM 835 C LYS A 57 -7.333 8.183 -2.311 1.00 0.40 C ATOM 836 O LYS A 57 -8.034 8.246 -1.284 1.00 0.52 O ATOM 837 CB LYS A 57 -8.434 9.622 -4.044 1.00 0.67 C ATOM 838 CG LYS A 57 -9.109 9.761 -5.415 1.00 1.22 C ATOM 839 CD LYS A 57 -8.208 9.327 -6.579 1.00 1.26 C ATOM 840 CE LYS A 57 -6.955 10.196 -6.737 1.00 1.28 C ATOM 841 NZ LYS A 57 -7.258 11.620 -7.021 1.00 1.67 N ATOM 0 H LYS A 57 -9.990 7.674 -3.797 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.235 7.903 -4.439 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.130 9.962 -3.277 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -7.572 10.289 -4.011 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -10.020 9.163 -5.427 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -9.407 10.799 -5.562 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -7.906 8.291 -6.428 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -8.782 9.359 -7.505 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -6.361 10.133 -5.825 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -6.343 9.794 -7.544 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -6.371 12.138 -7.183 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -7.857 11.685 -7.869 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -7.759 12.037 -6.210 1.00 1.67 H new ATOM 855 N ILE A 58 -6.037 8.083 -2.293 1.00 0.37 N ATOM 856 CA ILE A 58 -5.268 7.998 -1.085 1.00 0.33 C ATOM 857 C ILE A 58 -4.189 9.060 -1.177 1.00 0.32 C ATOM 858 O ILE A 58 -3.197 8.883 -1.890 1.00 0.35 O ATOM 859 CB ILE A 58 -4.587 6.601 -0.919 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.606 5.468 -1.123 1.00 0.39 C ATOM 861 CG2 ILE A 58 -3.958 6.493 0.473 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.018 4.076 -1.054 1.00 0.49 C ATOM 0 H ILE A 58 -5.470 8.058 -3.140 1.00 0.37 H new ATOM 0 HA ILE A 58 -5.926 8.143 -0.228 1.00 0.33 H new ATOM 0 HB ILE A 58 -3.809 6.503 -1.677 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.386 5.557 -0.367 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.086 5.598 -2.093 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.485 5.517 0.584 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.209 7.276 0.596 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -4.732 6.609 1.232 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -5.807 3.340 -1.209 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.259 3.963 -1.828 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -4.564 3.921 -0.075 1.00 0.49 H new ATOM 874 N PRO A 59 -4.393 10.196 -0.534 1.00 0.39 N ATOM 875 CA PRO A 59 -3.460 11.294 -0.620 1.00 0.44 C ATOM 876 C PRO A 59 -2.214 11.095 0.230 1.00 0.37 C ATOM 877 O PRO A 59 -2.291 10.550 1.335 1.00 0.39 O ATOM 878 CB PRO A 59 -4.266 12.493 -0.122 1.00 0.62 C ATOM 879 CG PRO A 59 -5.312 11.923 0.770 1.00 0.57 C ATOM 880 CD PRO A 59 -5.559 10.510 0.311 1.00 0.50 C ATOM 0 HA PRO A 59 -3.079 11.409 -1.635 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -3.631 13.197 0.417 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.713 13.038 -0.953 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.983 11.939 1.809 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -6.228 12.512 0.716 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.635 9.825 1.155 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.490 10.430 -0.250 1.00 0.50 H new ATOM 888 N ASP A 60 -1.078 11.518 -0.319 1.00 0.39 N ATOM 889 CA ASP A 60 0.245 11.577 0.347 1.00 0.46 C ATOM 890 C ASP A 60 0.175 11.974 1.840 1.00 0.50 C ATOM 891 O ASP A 60 0.881 11.429 2.651 1.00 0.63 O ATOM 892 CB ASP A 60 1.141 12.577 -0.415 1.00 0.64 C ATOM 893 CG ASP A 60 2.434 12.934 0.304 1.00 1.34 C ATOM 894 OD1 ASP A 60 2.453 13.891 1.105 1.00 2.00 O ATOM 895 OD2 ASP A 60 3.449 12.219 0.104 1.00 1.93 O ATOM 0 H ASP A 60 -1.040 11.847 -1.284 1.00 0.39 H new ATOM 0 HA ASP A 60 0.661 10.570 0.321 1.00 0.46 H new ATOM 0 HB2 ASP A 60 1.386 12.157 -1.391 1.00 0.64 H new ATOM 0 HB3 ASP A 60 0.575 13.491 -0.594 1.00 0.64 H new ATOM 900 N ASP A 61 -0.705 12.877 2.192 1.00 0.51 N ATOM 901 CA ASP A 61 -0.794 13.339 3.574 1.00 0.63 C ATOM 902 C ASP A 61 -1.580 12.406 4.463 1.00 0.62 C ATOM 903 O ASP A 61 -1.298 12.294 5.657 1.00 0.74 O ATOM 904 CB ASP A 61 -1.353 14.749 3.680 1.00 0.74 C ATOM 905 CG ASP A 61 -0.413 15.792 3.153 1.00 1.36 C ATOM 906 OD1 ASP A 61 0.646 16.015 3.764 1.00 1.65 O ATOM 907 OD2 ASP A 61 -0.731 16.438 2.117 1.00 2.09 O ATOM 0 H ASP A 61 -1.371 13.311 1.553 1.00 0.51 H new ATOM 0 HA ASP A 61 0.235 13.348 3.932 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -2.293 14.804 3.131 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -1.580 14.966 4.724 1.00 0.74 H new ATOM 912 N ASP A 62 -2.544 11.725 3.903 1.00 0.57 N ATOM 913 CA ASP A 62 -3.385 10.824 4.689 1.00 0.65 C ATOM 914 C ASP A 62 -2.696 9.487 4.753 1.00 0.53 C ATOM 915 O ASP A 62 -2.727 8.792 5.761 1.00 0.59 O ATOM 916 CB ASP A 62 -4.771 10.689 4.048 1.00 0.80 C ATOM 917 CG ASP A 62 -5.831 10.081 4.954 1.00 0.98 C ATOM 918 OD1 ASP A 62 -5.579 9.097 5.639 1.00 1.54 O ATOM 919 OD2 ASP A 62 -6.966 10.589 4.966 1.00 1.58 O ATOM 0 H ASP A 62 -2.776 11.768 2.911 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.527 11.220 5.695 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -5.107 11.676 3.729 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -4.684 10.076 3.151 1.00 0.80 H new ATOM 924 N VAL A 63 -1.983 9.184 3.682 1.00 0.42 N ATOM 925 CA VAL A 63 -1.235 7.954 3.550 1.00 0.39 C ATOM 926 C VAL A 63 -0.160 7.861 4.645 1.00 0.44 C ATOM 927 O VAL A 63 0.283 6.792 4.998 1.00 0.50 O ATOM 928 CB VAL A 63 -0.626 7.783 2.127 1.00 0.41 C ATOM 929 CG1 VAL A 63 0.710 8.475 1.948 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.553 6.347 1.734 1.00 0.59 C ATOM 0 H VAL A 63 -1.909 9.797 2.870 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.932 7.126 3.684 1.00 0.39 H new ATOM 0 HB VAL A 63 -1.314 8.289 1.449 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.071 8.311 0.933 1.00 0.69 H new ATOM 0 HG12 VAL A 63 0.592 9.544 2.123 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.429 8.068 2.659 1.00 0.69 H new ATOM 0 HG21 VAL A 63 -0.123 6.264 0.736 1.00 0.59 H new ATOM 0 HG22 VAL A 63 0.073 5.807 2.444 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.555 5.918 1.734 1.00 0.59 H new ATOM 940 N LYS A 64 0.206 9.020 5.195 1.00 0.49 N ATOM 941 CA LYS A 64 1.179 9.143 6.279 1.00 0.63 C ATOM 942 C LYS A 64 0.719 8.442 7.575 1.00 0.64 C ATOM 943 O LYS A 64 1.499 8.263 8.509 1.00 0.85 O ATOM 944 CB LYS A 64 1.498 10.620 6.529 1.00 0.76 C ATOM 945 CG LYS A 64 2.145 11.286 5.329 1.00 0.76 C ATOM 946 CD LYS A 64 2.293 12.789 5.485 1.00 1.04 C ATOM 947 CE LYS A 64 2.958 13.374 4.245 1.00 1.55 C ATOM 948 NZ LYS A 64 2.998 14.854 4.252 1.00 2.44 N ATOM 0 H LYS A 64 -0.174 9.917 4.892 1.00 0.49 H new ATOM 0 HA LYS A 64 2.088 8.630 5.965 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.579 11.149 6.782 1.00 0.76 H new ATOM 0 HB3 LYS A 64 2.162 10.704 7.389 1.00 0.76 H new ATOM 0 HG2 LYS A 64 3.129 10.846 5.164 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.549 11.077 4.441 1.00 0.76 H new ATOM 0 HD2 LYS A 64 1.315 13.246 5.634 1.00 1.04 H new ATOM 0 HD3 LYS A 64 2.889 13.015 6.369 1.00 1.04 H new ATOM 0 HE2 LYS A 64 3.975 12.989 4.170 1.00 1.55 H new ATOM 0 HE3 LYS A 64 2.422 13.035 3.358 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 3.877 15.180 3.802 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 2.182 15.226 3.726 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 2.963 15.198 5.233 1.00 2.44 H new ATOM 962 N ASN A 65 -0.531 8.029 7.607 1.00 0.51 N ATOM 963 CA ASN A 65 -1.109 7.320 8.735 1.00 0.57 C ATOM 964 C ASN A 65 -0.868 5.841 8.543 1.00 0.50 C ATOM 965 O ASN A 65 -0.774 5.065 9.497 1.00 0.66 O ATOM 966 CB ASN A 65 -2.627 7.581 8.777 1.00 0.65 C ATOM 967 CG ASN A 65 -3.344 6.873 9.920 1.00 1.37 C ATOM 968 OD1 ASN A 65 -3.806 5.726 9.781 1.00 1.93 O ATOM 969 ND2 ASN A 65 -3.481 7.553 11.029 1.00 1.94 N ATOM 0 H ASN A 65 -1.186 8.178 6.839 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.655 7.661 9.665 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -2.799 8.654 8.862 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -3.067 7.262 7.832 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -3.981 7.145 11.819 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -3.088 8.491 11.104 1.00 1.94 H new ATOM 976 N LEU A 66 -0.690 5.472 7.309 1.00 0.42 N ATOM 977 CA LEU A 66 -0.580 4.116 6.933 1.00 0.43 C ATOM 978 C LEU A 66 0.890 3.774 6.847 1.00 0.66 C ATOM 979 O LEU A 66 1.603 4.322 6.036 1.00 1.67 O ATOM 980 CB LEU A 66 -1.226 3.901 5.558 1.00 0.41 C ATOM 981 CG LEU A 66 -2.556 4.637 5.268 1.00 0.38 C ATOM 982 CD1 LEU A 66 -3.004 4.374 3.844 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.655 4.245 6.240 1.00 0.39 C ATOM 0 H LEU A 66 -0.617 6.126 6.530 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.084 3.483 7.664 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.504 4.199 4.798 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.399 2.832 5.432 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.368 5.703 5.400 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -3.941 4.898 3.655 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -2.242 4.731 3.151 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -3.152 3.304 3.701 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.568 4.788 5.995 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.840 3.173 6.167 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.347 4.492 7.256 1.00 0.39 H new ATOM 995 N LYS A 67 1.349 2.950 7.722 1.00 0.54 N ATOM 996 CA LYS A 67 2.731 2.518 7.669 1.00 0.48 C ATOM 997 C LYS A 67 2.884 1.055 7.274 1.00 0.44 C ATOM 998 O LYS A 67 3.894 0.665 6.661 1.00 0.58 O ATOM 999 CB LYS A 67 3.568 2.953 8.910 1.00 0.60 C ATOM 1000 CG LYS A 67 2.766 3.258 10.174 1.00 0.99 C ATOM 1001 CD LYS A 67 2.119 2.031 10.762 1.00 1.79 C ATOM 1002 CE LYS A 67 1.161 2.401 11.876 1.00 2.52 C ATOM 1003 NZ LYS A 67 0.385 1.237 12.348 1.00 3.18 N ATOM 0 H LYS A 67 0.803 2.554 8.487 1.00 0.54 H new ATOM 0 HA LYS A 67 3.186 3.069 6.845 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.284 2.163 9.138 1.00 0.60 H new ATOM 0 HB3 LYS A 67 4.144 3.839 8.644 1.00 0.60 H new ATOM 0 HG2 LYS A 67 3.424 3.708 10.917 1.00 0.99 H new ATOM 0 HG3 LYS A 67 1.996 3.994 9.942 1.00 0.99 H new ATOM 0 HD2 LYS A 67 1.583 1.489 9.982 1.00 1.79 H new ATOM 0 HD3 LYS A 67 2.887 1.360 11.146 1.00 1.79 H new ATOM 0 HE2 LYS A 67 1.721 2.825 12.709 1.00 2.52 H new ATOM 0 HE3 LYS A 67 0.478 3.174 11.525 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 -0.550 1.553 12.675 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 0.268 0.559 11.568 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 0.890 0.778 13.133 1.00 3.18 H new ATOM 1017 N THR A 68 1.897 0.238 7.582 1.00 0.36 N ATOM 1018 CA THR A 68 1.934 -1.119 7.114 1.00 0.32 C ATOM 1019 C THR A 68 0.988 -1.313 5.966 1.00 0.30 C ATOM 1020 O THR A 68 0.218 -0.411 5.598 1.00 0.35 O ATOM 1021 CB THR A 68 1.583 -2.188 8.184 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.284 -1.967 8.734 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.603 -2.258 9.268 1.00 0.34 C ATOM 0 H THR A 68 1.081 0.488 8.141 1.00 0.36 H new ATOM 0 HA THR A 68 2.973 -1.269 6.820 1.00 0.32 H new ATOM 0 HB THR A 68 1.582 -3.150 7.672 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.312 -1.199 9.341 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.313 -3.020 9.992 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.572 -2.514 8.840 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.671 -1.291 9.767 1.00 0.34 H new ATOM 1031 N VAL A 69 1.014 -2.501 5.440 1.00 0.27 N ATOM 1032 CA VAL A 69 0.077 -2.934 4.442 1.00 0.26 C ATOM 1033 C VAL A 69 -1.300 -3.081 5.085 1.00 0.27 C ATOM 1034 O VAL A 69 -2.326 -2.839 4.453 1.00 0.34 O ATOM 1035 CB VAL A 69 0.512 -4.277 3.850 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.749 -4.129 3.004 1.00 0.29 C ATOM 1037 CG2 VAL A 69 0.804 -5.230 4.942 1.00 0.35 C ATOM 0 H VAL A 69 1.700 -3.211 5.696 1.00 0.27 H new ATOM 0 HA VAL A 69 0.039 -2.196 3.641 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.302 -4.644 3.225 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.031 -5.101 2.599 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.549 -3.438 2.185 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.564 -3.740 3.615 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.113 -6.185 4.518 1.00 0.35 H new ATOM 0 HG22 VAL A 69 1.605 -4.834 5.566 1.00 0.35 H new ATOM 0 HG23 VAL A 69 -0.091 -5.375 5.548 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.296 -3.485 6.353 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.506 -3.602 7.115 1.00 0.30 C ATOM 1049 C GLY A 70 -3.133 -2.255 7.350 1.00 0.28 C ATOM 1050 O GLY A 70 -4.352 -2.129 7.338 1.00 0.30 O ATOM 0 H GLY A 70 -0.451 -3.736 6.866 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.210 -4.247 6.588 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.292 -4.078 8.072 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.296 -1.239 7.561 1.00 0.29 N ATOM 1055 CA ASP A 71 -2.781 0.139 7.718 1.00 0.32 C ATOM 1056 C ASP A 71 -3.353 0.626 6.436 1.00 0.27 C ATOM 1057 O ASP A 71 -4.398 1.252 6.434 1.00 0.29 O ATOM 1058 CB ASP A 71 -1.708 1.129 8.134 1.00 0.46 C ATOM 1059 CG ASP A 71 -1.145 0.912 9.484 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -1.825 1.244 10.450 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -0.047 0.372 9.611 1.00 1.79 O ATOM 0 H ASP A 71 -1.283 -1.340 7.627 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.526 0.091 8.513 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -0.896 1.088 7.408 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.126 2.135 8.089 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.639 0.369 5.337 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.115 0.728 4.012 1.00 0.26 C ATOM 1068 C ALA A 72 -4.505 0.154 3.825 1.00 0.25 C ATOM 1069 O ALA A 72 -5.459 0.893 3.625 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.167 0.217 2.947 1.00 0.29 C ATOM 0 H ALA A 72 -1.727 -0.088 5.346 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.156 1.813 3.916 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.542 0.496 1.962 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.180 0.655 3.098 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -2.096 -0.869 3.014 1.00 0.29 H new ATOM 1076 N THR A 73 -4.601 -1.159 3.939 1.00 0.25 N ATOM 1077 CA THR A 73 -5.858 -1.879 3.942 1.00 0.26 C ATOM 1078 C THR A 73 -6.889 -1.250 4.919 1.00 0.28 C ATOM 1079 O THR A 73 -8.011 -1.096 4.555 1.00 0.31 O ATOM 1080 CB THR A 73 -5.593 -3.341 4.315 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.607 -3.854 3.413 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.862 -4.178 4.197 1.00 0.28 C ATOM 0 H THR A 73 -3.787 -1.766 4.034 1.00 0.25 H new ATOM 0 HA THR A 73 -6.291 -1.819 2.943 1.00 0.26 H new ATOM 0 HB THR A 73 -5.249 -3.392 5.348 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.712 -3.683 3.775 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.643 -5.211 4.468 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.624 -3.781 4.868 1.00 0.28 H new ATOM 0 HG23 THR A 73 -7.228 -4.142 3.171 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.479 -0.885 6.131 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.360 -0.214 7.119 1.00 0.34 C ATOM 1092 C LYS A 74 -8.042 1.026 6.510 1.00 0.31 C ATOM 1093 O LYS A 74 -9.223 1.273 6.728 1.00 0.37 O ATOM 1094 CB LYS A 74 -6.527 0.202 8.335 1.00 0.41 C ATOM 1095 CG LYS A 74 -7.259 1.010 9.390 1.00 0.58 C ATOM 1096 CD LYS A 74 -6.317 1.387 10.517 1.00 1.60 C ATOM 1097 CE LYS A 74 -5.216 2.360 10.073 1.00 2.24 C ATOM 1098 NZ LYS A 74 -5.730 3.721 9.791 1.00 2.93 N ATOM 0 H LYS A 74 -5.529 -1.040 6.469 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.140 -0.914 7.419 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.129 -0.698 8.804 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -5.674 0.783 7.986 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.678 1.911 8.941 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.095 0.432 9.784 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -6.890 1.839 11.327 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -5.857 0.484 10.917 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -4.454 2.418 10.850 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -4.730 1.968 9.180 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -4.988 4.421 9.994 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -6.005 3.788 8.790 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -6.558 3.910 10.391 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.298 1.762 5.717 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.807 2.945 5.079 1.00 0.25 C ATOM 1114 C TYR A 75 -8.666 2.523 3.930 1.00 0.23 C ATOM 1115 O TYR A 75 -9.825 2.830 3.882 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.647 3.822 4.571 1.00 0.29 C ATOM 1117 CG TYR A 75 -7.049 5.069 3.784 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.265 6.281 4.416 1.00 0.41 C ATOM 1119 CD2 TYR A 75 -7.184 5.029 2.397 1.00 0.36 C ATOM 1120 CE1 TYR A 75 -7.607 7.411 3.695 1.00 0.47 C ATOM 1121 CE2 TYR A 75 -7.528 6.156 1.677 1.00 0.42 C ATOM 1122 CZ TYR A 75 -7.739 7.340 2.330 1.00 0.45 C ATOM 1123 OH TYR A 75 -8.067 8.472 1.613 1.00 0.53 O ATOM 0 H TYR A 75 -6.324 1.554 5.499 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.388 3.529 5.792 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.050 4.134 5.428 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -6.003 3.209 3.940 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.165 6.346 5.489 1.00 0.41 H new ATOM 0 HD2 TYR A 75 -7.016 4.098 1.875 1.00 0.36 H new ATOM 0 HE1 TYR A 75 -7.770 8.349 4.205 1.00 0.47 H new ATOM 0 HE2 TYR A 75 -7.630 6.103 0.603 1.00 0.42 H new ATOM 0 HH TYR A 75 -8.005 8.281 0.654 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.076 1.766 3.053 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.674 1.315 1.833 1.00 0.23 C ATOM 1135 C ILE A 76 -9.969 0.563 2.094 1.00 0.24 C ATOM 1136 O ILE A 76 -10.963 0.903 1.540 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.672 0.441 1.053 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.393 1.238 0.798 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.270 0.006 -0.265 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.246 0.409 0.283 1.00 0.25 C ATOM 0 H ILE A 76 -7.120 1.431 3.175 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.926 2.186 1.229 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.441 -0.446 1.643 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.607 2.029 0.079 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.089 1.724 1.725 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.551 -0.610 -0.805 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.176 -0.571 -0.081 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.514 0.885 -0.861 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.376 1.048 0.128 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.002 -0.366 1.010 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.528 -0.056 -0.662 1.00 0.25 H new ATOM 1152 N LEU A 77 -9.941 -0.423 2.964 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.125 -1.245 3.290 1.00 0.29 C ATOM 1154 C LEU A 77 -12.279 -0.397 3.824 1.00 0.34 C ATOM 1155 O LEU A 77 -13.440 -0.677 3.559 1.00 0.43 O ATOM 1156 CB LEU A 77 -10.773 -2.292 4.337 1.00 0.30 C ATOM 1157 CG LEU A 77 -11.917 -3.174 4.803 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.340 -4.164 3.731 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -11.577 -3.841 6.111 1.00 1.15 C ATOM 0 H LEU A 77 -9.101 -0.692 3.477 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.440 -1.725 2.363 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -9.988 -2.931 3.934 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.355 -1.783 5.206 1.00 0.30 H new ATOM 0 HG LEU A 77 -12.785 -2.539 4.982 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -13.161 -4.776 4.105 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.666 -3.622 2.843 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.497 -4.805 3.475 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -12.410 -4.468 6.427 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -10.687 -4.457 5.985 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -11.388 -3.081 6.869 1.00 1.15 H new ATOM 1171 N ASP A 78 -11.949 0.633 4.543 1.00 0.32 N ATOM 1172 CA ASP A 78 -12.973 1.493 5.159 1.00 0.39 C ATOM 1173 C ASP A 78 -13.393 2.595 4.197 1.00 0.41 C ATOM 1174 O ASP A 78 -14.548 3.024 4.153 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.438 2.091 6.468 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.396 3.057 7.138 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.380 2.614 7.769 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -13.168 4.279 7.071 1.00 0.64 O ATOM 0 H ASP A 78 -10.987 0.916 4.730 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.851 0.888 5.385 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.211 1.280 7.160 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.500 2.607 6.264 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.460 2.995 3.393 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.616 4.083 2.447 1.00 0.43 C ATOM 1185 C HIS A 79 -12.959 3.590 1.047 1.00 0.51 C ATOM 1186 O HIS A 79 -12.964 4.377 0.109 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.362 4.972 2.439 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.216 5.848 3.659 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.226 7.215 3.600 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -11.029 5.539 4.968 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -11.055 7.713 4.806 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -10.931 6.718 5.655 1.00 1.52 N ATOM 0 H HIS A 79 -11.534 2.567 3.367 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.463 4.684 2.777 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.481 4.336 2.354 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -11.385 5.605 1.552 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -10.969 4.546 5.389 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -11.022 8.763 5.056 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -10.786 6.809 6.660 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.183 2.277 0.915 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.574 1.627 -0.336 1.00 0.55 C ATOM 1203 C GLN A 80 -14.608 2.405 -1.115 1.00 0.62 C ATOM 1204 O GLN A 80 -15.543 2.986 -0.542 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.174 0.267 -0.049 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.224 -0.804 0.392 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.168 -1.131 -0.622 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -11.073 -1.617 -0.155 1.00 0.57 O flip ATOM 1209 NE2 GLN A 80 -12.363 -0.984 -1.827 1.00 0.51 N flip ATOM 0 H GLN A 80 -13.095 1.625 1.694 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.662 1.559 -0.929 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -14.935 0.386 0.722 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -14.683 -0.078 -0.949 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -12.741 -0.490 1.317 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -13.790 -1.708 0.618 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -13.246 -0.595 -2.157 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -11.642 -1.252 -2.497 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.436 2.401 -2.403 1.00 0.68 N ATOM 1219 CA ALA A 81 -15.355 3.008 -3.305 1.00 0.96 C ATOM 1220 C ALA A 81 -16.601 2.155 -3.359 1.00 1.47 C ATOM 1221 O ALA A 81 -16.496 0.975 -3.750 1.00 1.72 O ATOM 1222 CB ALA A 81 -14.732 3.133 -4.680 1.00 1.11 C ATOM 1223 OXT ALA A 81 -17.691 2.649 -3.032 1.00 2.36 O ATOM 0 H ALA A 81 -13.635 1.966 -2.861 1.00 0.68 H new ATOM 0 HA ALA A 81 -15.611 4.011 -2.963 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -15.444 3.599 -5.361 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.834 3.748 -4.618 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -14.469 2.143 -5.052 1.00 1.11 H new TER 1229 ALA A 81 HETATM 1230 C1 SHW A 101 4.248 6.900 3.141 1.00 0.93 C HETATM 1231 O1 SHW A 101 5.400 7.027 2.704 1.00 1.70 O HETATM 1232 S1 SHW A 101 3.524 7.962 4.297 1.00 1.36 S HETATM 1233 C2 SHW A 101 3.365 5.752 2.693 1.00 0.71 C HETATM 1234 C3 SHW A 101 3.527 4.445 3.517 1.00 0.77 C HETATM 1235 O3 SHW A 101 4.894 4.008 3.552 1.00 1.17 O HETATM 1236 C4 SHW A 101 2.666 3.353 2.884 1.00 0.78 C HETATM 1237 C5 SHW A 101 1.182 3.662 2.903 1.00 0.80 C HETATM 1238 C6 SHW A 101 0.377 2.723 2.022 1.00 0.80 C HETATM 1239 C7 SHW A 101 0.748 2.885 0.552 1.00 0.89 C HETATM 1240 C8 SHW A 101 -0.131 2.001 -0.294 1.00 0.85 C HETATM 1241 O23 SHW A 101 13.855 8.658 2.591 1.00 2.15 O HETATM 1242 P24 SHW A 101 12.642 7.943 2.130 1.00 1.48 P HETATM 1243 O26 SHW A 101 12.449 6.534 2.574 1.00 2.11 O HETATM 1244 O27 SHW A 101 11.373 8.760 2.546 1.00 1.55 O HETATM 1245 C28 SHW A 101 11.292 10.176 2.173 1.00 2.06 C HETATM 1246 C29 SHW A 101 9.973 10.821 2.660 1.00 2.78 C HETATM 1247 C30 SHW A 101 9.836 10.579 4.161 1.00 3.46 C HETATM 1248 C31 SHW A 101 10.061 12.328 2.436 1.00 3.50 C HETATM 1249 C32 SHW A 101 8.676 10.294 1.847 1.00 2.71 C HETATM 1250 O33 SHW A 101 8.623 10.820 0.530 1.00 3.03 O HETATM 1251 C34 SHW A 101 8.506 8.791 1.733 1.00 2.54 C HETATM 1252 O35 SHW A 101 8.134 8.314 0.666 1.00 2.73 O HETATM 1253 N36 SHW A 101 8.731 8.105 2.781 1.00 2.45 N HETATM 1254 C37 SHW A 101 8.608 6.643 2.909 1.00 2.39 C HETATM 1255 C38 SHW A 101 8.817 6.174 4.361 1.00 2.30 C HETATM 1256 C39 SHW A 101 7.918 6.891 5.384 1.00 1.73 C HETATM 1257 O40 SHW A 101 8.214 6.935 6.582 1.00 2.01 O HETATM 1258 N41 SHW A 101 6.854 7.475 4.876 1.00 1.26 N HETATM 1259 C42 SHW A 101 5.880 8.237 5.604 1.00 1.07 C HETATM 1260 C43 SHW A 101 4.899 8.949 4.675 1.00 1.20 C HETATM 0 HO33 SHW A 101 8.357 10.113 -0.094 1.00 3.03 H new HETATM 0 HN41 SHW A 101 6.708 7.377 3.871 1.00 1.26 H new HETATM 0 HN36 SHW A 101 9.025 8.617 3.613 1.00 2.45 H new HETATM 0 H43A SHW A 101 5.410 9.226 3.753 1.00 1.20 H new HETATM 0 H42A SHW A 101 5.330 7.576 6.274 1.00 1.07 H new HETATM 0 H38A SHW A 101 8.630 5.102 4.416 1.00 2.30 H new HETATM 0 H37A SHW A 101 7.622 6.330 2.565 1.00 2.39 H new HETATM 0 H31B SHW A 101 10.903 12.731 2.999 1.00 3.50 H new HETATM 0 H31A SHW A 101 10.205 12.530 1.375 1.00 3.50 H new HETATM 0 H30B SHW A 101 9.818 9.507 4.357 1.00 3.46 H new HETATM 0 H30A SHW A 101 10.682 11.029 4.681 1.00 3.46 H new HETATM 0 H28A SHW A 101 12.139 10.714 2.599 1.00 2.06 H new HETATM 0 HO3 SHW A 101 5.238 3.935 2.637 1.00 1.17 H new HETATM 0 H8B SHW A 101 0.008 0.961 0.001 1.00 0.85 H new HETATM 0 H8A SHW A 101 -1.174 2.282 -0.152 1.00 0.85 H new HETATM 0 H8 SHW A 101 0.137 2.119 -1.344 1.00 0.85 H new HETATM 0 H7A SHW A 101 0.631 3.926 0.250 1.00 0.89 H new HETATM 0 H7 SHW A 101 1.796 2.625 0.401 1.00 0.89 H new HETATM 0 H6A SHW A 101 0.551 1.692 2.331 1.00 0.80 H new HETATM 0 H6 SHW A 101 -0.687 2.920 2.154 1.00 0.80 H new HETATM 0 H5A SHW A 101 0.815 3.597 3.927 1.00 0.80 H new HETATM 0 H5 SHW A 101 1.024 4.689 2.572 1.00 0.80 H new HETATM 0 H4A SHW A 101 2.984 3.204 1.852 1.00 0.78 H new HETATM 0 H43 SHW A 101 4.563 9.874 5.144 1.00 1.20 H new HETATM 0 H42 SHW A 101 6.388 8.973 6.228 1.00 1.07 H new HETATM 0 H4 SHW A 101 2.840 2.414 3.410 1.00 0.78 H new HETATM 0 H38 SHW A 101 9.860 6.330 4.636 1.00 2.30 H new HETATM 0 H37 SHW A 101 9.340 6.159 2.262 1.00 2.39 H new HETATM 0 H32 SHW A 101 7.863 10.662 2.472 1.00 2.71 H new HETATM 0 H31 SHW A 101 9.139 12.801 2.774 1.00 3.50 H new HETATM 0 H30 SHW A 101 8.910 11.029 4.519 1.00 3.46 H new HETATM 0 H3 SHW A 101 3.210 4.643 4.541 1.00 0.77 H new HETATM 0 H2A SHW A 101 2.324 6.071 2.745 1.00 0.71 H new HETATM 0 H28 SHW A 101 11.366 10.272 1.090 1.00 2.06 H new HETATM 0 H2 SHW A 101 3.579 5.534 1.647 1.00 0.71 H new