USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 581 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 NoAdj-H: A 50 HIS HD1 : A 50 HIS ND1 : A 601 ZNZN :(H bumps) USER MOD NoAdj-H: A 53 HIS HD1 : A 53 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 36 ASN : amide:sc= -0.835 X(o=-2.1,f=-2.1) USER MOD Set 1.2: A 38 GLN : amide:sc= -1.31! C(o=-2.1!,f=-10!) USER MOD Set 2.1: A 2 SER OG : rot 180:sc= -0.0837 USER MOD Set 2.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 36:sc= 0.369 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -94:sc= -0.0539 USER MOD Single : A 24 GLN : amide:sc= -0.0016 X(o=-0.0016,f=-0.0016) USER MOD Single : A 26 MET CE :methyl -153:sc= -0.46 (180deg=-1.54!) USER MOD Single : A 33 GLN : amide:sc= 0.52 K(o=0.52,f=-0.03) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 51 SER OG : rot 180:sc= -0.193 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.914 F(o=-3.5!,f=-0.91) USER MOD Single : A 57 MET CE :methyl 173:sc= 0 (180deg=-0.0498) USER MOD Single : A 58 SER OG : rot 92:sc= 0.294 USER MOD Single : A 62 LYS NZ :NH3+ 160:sc= 1.2 (180deg=0.0541) USER MOD Single : A 63 GLN : amide:sc= -0.271 K(o=-0.27,f=-1.4) USER MOD Single : A 64 ASN : amide:sc= -2.61 X(o=-2.6,f=-3!) USER MOD Single : A 65 ASN : amide:sc= -1.06! C(o=-1.1!,f=-2.2!) USER MOD Single : A 71 GLN : amide:sc= -5.14! C(o=-5.1!,f=-7.2!) USER MOD Single : A 72 GLN : amide:sc= -0.152 K(o=-0.15,f=-2.2!) USER MOD Single : A 77 GLN : amide:sc= 0.15 K(o=0.15,f=-6.1!) USER MOD Single : A 81 LYS NZ :NH3+ -106:sc= -1.76! (180deg=-4.82!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.546 -30.789 16.183 1.00 0.00 N ATOM 2 CA GLY A 1 -20.299 -30.194 15.738 1.00 0.00 C ATOM 3 C GLY A 1 -19.759 -30.850 14.483 1.00 0.00 C ATOM 4 O GLY A 1 -18.605 -31.277 14.445 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.874 -30.306 17.044 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.263 -30.691 15.436 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.396 -31.797 16.388 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.453 -29.131 15.551 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.558 -30.273 16.533 1.00 0.00 H new ATOM 8 N SER A 2 -20.595 -30.932 13.453 1.00 0.00 N ATOM 9 CA SER A 2 -20.197 -31.546 12.192 1.00 0.00 C ATOM 10 C SER A 2 -18.906 -30.923 11.668 1.00 0.00 C ATOM 11 O SER A 2 -17.991 -31.629 11.244 1.00 0.00 O ATOM 12 CB SER A 2 -21.308 -31.393 11.152 1.00 0.00 C ATOM 13 OG SER A 2 -21.512 -30.030 10.820 1.00 0.00 O ATOM 0 H SER A 2 -21.553 -30.581 13.467 1.00 0.00 H new ATOM 0 HA SER A 2 -20.022 -32.607 12.373 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.050 -31.954 10.254 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.234 -31.819 11.539 1.00 0.00 H new ATOM 0 HG SER A 2 -22.226 -29.959 10.152 1.00 0.00 H new ATOM 19 N SER A 3 -18.840 -29.596 11.702 1.00 0.00 N ATOM 20 CA SER A 3 -17.663 -28.877 11.228 1.00 0.00 C ATOM 21 C SER A 3 -17.101 -27.974 12.322 1.00 0.00 C ATOM 22 O SER A 3 -17.849 -27.390 13.105 1.00 0.00 O ATOM 23 CB SER A 3 -18.012 -28.044 9.993 1.00 0.00 C ATOM 24 OG SER A 3 -18.622 -28.844 8.994 1.00 0.00 O ATOM 0 H SER A 3 -19.587 -28.997 12.053 1.00 0.00 H new ATOM 0 HA SER A 3 -16.903 -29.611 10.960 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.684 -27.234 10.275 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.108 -27.584 9.593 1.00 0.00 H new ATOM 0 HG SER A 3 -18.837 -28.288 8.216 1.00 0.00 H new ATOM 30 N GLY A 4 -15.777 -27.865 12.369 1.00 0.00 N ATOM 31 CA GLY A 4 -15.136 -27.033 13.370 1.00 0.00 C ATOM 32 C GLY A 4 -13.746 -26.592 12.954 1.00 0.00 C ATOM 33 O GLY A 4 -13.428 -25.404 12.990 1.00 0.00 O ATOM 0 H GLY A 4 -15.137 -28.338 11.731 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.752 -26.153 13.556 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.074 -27.583 14.309 1.00 0.00 H new ATOM 37 N SER A 5 -12.916 -27.553 12.560 1.00 0.00 N ATOM 38 CA SER A 5 -11.551 -27.258 12.141 1.00 0.00 C ATOM 39 C SER A 5 -11.538 -26.228 11.016 1.00 0.00 C ATOM 40 O SER A 5 -12.062 -26.472 9.929 1.00 0.00 O ATOM 41 CB SER A 5 -10.848 -28.538 11.683 1.00 0.00 C ATOM 42 OG SER A 5 -10.571 -29.388 12.782 1.00 0.00 O ATOM 0 H SER A 5 -13.165 -28.541 12.522 1.00 0.00 H new ATOM 0 HA SER A 5 -11.017 -26.843 12.996 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.475 -29.063 10.962 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.919 -28.284 11.172 1.00 0.00 H new ATOM 0 HG SER A 5 -10.123 -30.199 12.463 1.00 0.00 H new ATOM 48 N SER A 6 -10.935 -25.074 11.286 1.00 0.00 N ATOM 49 CA SER A 6 -10.857 -24.003 10.299 1.00 0.00 C ATOM 50 C SER A 6 -9.567 -23.205 10.465 1.00 0.00 C ATOM 51 O SER A 6 -9.284 -22.677 11.539 1.00 0.00 O ATOM 52 CB SER A 6 -12.065 -23.074 10.426 1.00 0.00 C ATOM 53 OG SER A 6 -12.038 -22.369 11.655 1.00 0.00 O ATOM 0 H SER A 6 -10.494 -24.857 12.180 1.00 0.00 H new ATOM 0 HA SER A 6 -10.859 -24.455 9.307 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.072 -22.366 9.597 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.984 -23.656 10.357 1.00 0.00 H new ATOM 0 HG SER A 6 -11.111 -22.151 11.887 1.00 0.00 H new ATOM 59 N GLY A 7 -8.787 -23.123 9.391 1.00 0.00 N ATOM 60 CA GLY A 7 -7.536 -22.388 9.437 1.00 0.00 C ATOM 61 C GLY A 7 -6.930 -22.189 8.062 1.00 0.00 C ATOM 62 O GLY A 7 -7.443 -22.704 7.070 1.00 0.00 O ATOM 0 H GLY A 7 -8.999 -23.552 8.490 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.706 -21.416 9.900 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.827 -22.923 10.069 1.00 0.00 H new ATOM 66 N MET A 8 -5.835 -21.438 8.004 1.00 0.00 N ATOM 67 CA MET A 8 -5.158 -21.171 6.740 1.00 0.00 C ATOM 68 C MET A 8 -3.653 -21.038 6.946 1.00 0.00 C ATOM 69 O MET A 8 -3.191 -20.136 7.646 1.00 0.00 O ATOM 70 CB MET A 8 -5.712 -19.897 6.099 1.00 0.00 C ATOM 71 CG MET A 8 -7.076 -20.084 5.454 1.00 0.00 C ATOM 72 SD MET A 8 -7.648 -18.604 4.597 1.00 0.00 S ATOM 73 CE MET A 8 -6.818 -18.784 3.020 1.00 0.00 C ATOM 0 H MET A 8 -5.398 -21.004 8.817 1.00 0.00 H new ATOM 0 HA MET A 8 -5.342 -22.014 6.074 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.782 -19.119 6.859 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.008 -19.544 5.345 1.00 0.00 H new ATOM 0 HG2 MET A 8 -7.029 -20.913 4.748 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.801 -20.359 6.220 1.00 0.00 H new ATOM 0 HE1 MET A 8 -7.073 -17.942 2.376 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.740 -18.807 3.177 1.00 0.00 H new ATOM 0 HE3 MET A 8 -7.136 -19.712 2.546 1.00 0.00 H new ATOM 83 N TRP A 9 -2.894 -21.940 6.334 1.00 0.00 N ATOM 84 CA TRP A 9 -1.441 -21.922 6.452 1.00 0.00 C ATOM 85 C TRP A 9 -0.870 -20.602 5.947 1.00 0.00 C ATOM 86 O TRP A 9 -1.124 -20.198 4.813 1.00 0.00 O ATOM 87 CB TRP A 9 -0.831 -23.088 5.671 1.00 0.00 C ATOM 88 CG TRP A 9 -1.303 -24.430 6.142 1.00 0.00 C ATOM 89 CD1 TRP A 9 -2.441 -25.080 5.758 1.00 0.00 C ATOM 90 CD2 TRP A 9 -0.651 -25.285 7.087 1.00 0.00 C ATOM 91 NE1 TRP A 9 -2.536 -26.287 6.407 1.00 0.00 N ATOM 92 CE2 TRP A 9 -1.449 -26.437 7.227 1.00 0.00 C ATOM 93 CE3 TRP A 9 0.531 -25.190 7.827 1.00 0.00 C ATOM 94 CZ2 TRP A 9 -1.102 -27.484 8.078 1.00 0.00 C ATOM 95 CZ3 TRP A 9 0.873 -26.230 8.671 1.00 0.00 C ATOM 96 CH2 TRP A 9 0.060 -27.364 8.790 1.00 0.00 C ATOM 0 H TRP A 9 -3.261 -22.693 5.751 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.186 -22.027 7.506 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.075 -22.975 4.615 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.255 -23.043 5.754 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.161 -24.701 5.048 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.293 -26.962 6.296 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.165 -24.320 7.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.728 -28.359 8.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.783 -26.167 9.249 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.356 -28.160 9.457 1.00 0.00 H new ATOM 107 N SER A 10 -0.096 -19.933 6.797 1.00 0.00 N ATOM 108 CA SER A 10 0.508 -18.656 6.437 1.00 0.00 C ATOM 109 C SER A 10 1.879 -18.501 7.088 1.00 0.00 C ATOM 110 O SER A 10 2.013 -18.593 8.308 1.00 0.00 O ATOM 111 CB SER A 10 -0.402 -17.500 6.857 1.00 0.00 C ATOM 112 OG SER A 10 -1.579 -17.466 6.069 1.00 0.00 O ATOM 0 H SER A 10 0.127 -20.255 7.739 1.00 0.00 H new ATOM 0 HA SER A 10 0.634 -18.635 5.355 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.668 -17.606 7.909 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.134 -16.556 6.757 1.00 0.00 H new ATOM 0 HG SER A 10 -2.145 -16.720 6.358 1.00 0.00 H new ATOM 118 N TRP A 11 2.894 -18.266 6.265 1.00 0.00 N ATOM 119 CA TRP A 11 4.256 -18.098 6.759 1.00 0.00 C ATOM 120 C TRP A 11 4.760 -16.684 6.497 1.00 0.00 C ATOM 121 O TRP A 11 4.009 -15.822 6.040 1.00 0.00 O ATOM 122 CB TRP A 11 5.189 -19.116 6.101 1.00 0.00 C ATOM 123 CG TRP A 11 4.732 -19.546 4.739 1.00 0.00 C ATOM 124 CD1 TRP A 11 4.808 -18.823 3.583 1.00 0.00 C ATOM 125 CD2 TRP A 11 4.128 -20.797 4.394 1.00 0.00 C ATOM 126 NE1 TRP A 11 4.287 -19.550 2.540 1.00 0.00 N ATOM 127 CE2 TRP A 11 3.864 -20.765 3.011 1.00 0.00 C ATOM 128 CE3 TRP A 11 3.787 -21.943 5.118 1.00 0.00 C ATOM 129 CZ2 TRP A 11 3.274 -21.833 2.340 1.00 0.00 C ATOM 130 CZ3 TRP A 11 3.201 -23.002 4.451 1.00 0.00 C ATOM 131 CH2 TRP A 11 2.950 -22.942 3.074 1.00 0.00 C ATOM 0 H TRP A 11 2.800 -18.187 5.252 1.00 0.00 H new ATOM 0 HA TRP A 11 4.248 -18.267 7.836 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.187 -18.686 6.023 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.269 -19.993 6.743 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.217 -17.827 3.501 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.225 -19.236 1.572 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.978 -22.000 6.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.079 -21.788 1.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.932 -23.892 5.001 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.492 -23.787 2.582 1.00 0.00 H new ATOM 142 N ASP A 12 6.036 -16.451 6.788 1.00 0.00 N ATOM 143 CA ASP A 12 6.640 -15.140 6.582 1.00 0.00 C ATOM 144 C ASP A 12 7.677 -15.190 5.464 1.00 0.00 C ATOM 145 O ASP A 12 8.709 -14.523 5.530 1.00 0.00 O ATOM 146 CB ASP A 12 7.290 -14.646 7.875 1.00 0.00 C ATOM 147 CG ASP A 12 7.278 -13.134 7.988 1.00 0.00 C ATOM 148 OD1 ASP A 12 6.280 -12.586 8.500 1.00 0.00 O ATOM 149 OD2 ASP A 12 8.266 -12.499 7.563 1.00 0.00 O ATOM 0 H ASP A 12 6.671 -17.153 7.167 1.00 0.00 H new ATOM 0 HA ASP A 12 5.852 -14.445 6.292 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.766 -15.075 8.729 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.319 -15.003 7.920 1.00 0.00 H new ATOM 154 N VAL A 13 7.394 -15.985 4.437 1.00 0.00 N ATOM 155 CA VAL A 13 8.302 -16.122 3.304 1.00 0.00 C ATOM 156 C VAL A 13 8.115 -14.981 2.309 1.00 0.00 C ATOM 157 O VAL A 13 8.214 -15.178 1.099 1.00 0.00 O ATOM 158 CB VAL A 13 8.092 -17.462 2.575 1.00 0.00 C ATOM 159 CG1 VAL A 13 8.031 -18.609 3.573 1.00 0.00 C ATOM 160 CG2 VAL A 13 6.830 -17.416 1.727 1.00 0.00 C ATOM 0 H VAL A 13 6.544 -16.544 4.366 1.00 0.00 H new ATOM 0 HA VAL A 13 9.315 -16.090 3.705 1.00 0.00 H new ATOM 0 HB VAL A 13 8.941 -17.632 1.913 1.00 0.00 H new ATOM 0 HG11 VAL A 13 7.882 -19.548 3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 13 8.965 -18.654 4.133 1.00 0.00 H new ATOM 0 HG13 VAL A 13 7.202 -18.448 4.262 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.698 -18.371 1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.969 -17.223 2.367 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.918 -16.621 0.987 1.00 0.00 H new ATOM 170 N GLU A 14 7.846 -13.788 2.830 1.00 0.00 N ATOM 171 CA GLU A 14 7.646 -12.615 1.987 1.00 0.00 C ATOM 172 C GLU A 14 8.966 -11.890 1.741 1.00 0.00 C ATOM 173 O GLU A 14 9.906 -12.005 2.528 1.00 0.00 O ATOM 174 CB GLU A 14 6.640 -11.661 2.633 1.00 0.00 C ATOM 175 CG GLU A 14 7.198 -10.906 3.828 1.00 0.00 C ATOM 176 CD GLU A 14 6.254 -9.831 4.332 1.00 0.00 C ATOM 177 OE1 GLU A 14 5.535 -9.236 3.502 1.00 0.00 O ATOM 178 OE2 GLU A 14 6.235 -9.586 5.556 1.00 0.00 O ATOM 0 H GLU A 14 7.762 -13.608 3.831 1.00 0.00 H new ATOM 0 HA GLU A 14 7.252 -12.952 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.302 -10.943 1.886 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.765 -12.229 2.949 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.404 -11.610 4.634 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.149 -10.449 3.553 1.00 0.00 H new ATOM 185 N CYS A 15 9.028 -11.144 0.644 1.00 0.00 N ATOM 186 CA CYS A 15 10.233 -10.400 0.292 1.00 0.00 C ATOM 187 C CYS A 15 9.894 -9.196 -0.580 1.00 0.00 C ATOM 188 O CYS A 15 8.820 -9.134 -1.179 1.00 0.00 O ATOM 189 CB CYS A 15 11.224 -11.309 -0.436 1.00 0.00 C ATOM 190 SG CYS A 15 10.559 -12.081 -1.929 1.00 0.00 S ATOM 0 H CYS A 15 8.259 -11.038 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 15 10.690 -10.040 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.106 -10.727 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.554 -12.091 0.248 1.00 0.00 H new ATOM 0 HG CYS A 15 11.472 -12.828 -2.475 1.00 0.00 H new ATOM 196 N ASP A 16 10.815 -8.241 -0.646 1.00 0.00 N ATOM 197 CA ASP A 16 10.613 -7.038 -1.444 1.00 0.00 C ATOM 198 C ASP A 16 9.267 -6.395 -1.128 1.00 0.00 C ATOM 199 O ASP A 16 8.530 -5.994 -2.030 1.00 0.00 O ATOM 200 CB ASP A 16 10.697 -7.369 -2.935 1.00 0.00 C ATOM 201 CG ASP A 16 12.124 -7.578 -3.403 1.00 0.00 C ATOM 202 OD1 ASP A 16 12.949 -8.052 -2.595 1.00 0.00 O ATOM 203 OD2 ASP A 16 12.415 -7.267 -4.577 1.00 0.00 O ATOM 0 H ASP A 16 11.709 -8.277 -0.156 1.00 0.00 H new ATOM 0 HA ASP A 16 11.401 -6.329 -1.192 1.00 0.00 H new ATOM 0 HB2 ASP A 16 10.116 -8.269 -3.138 1.00 0.00 H new ATOM 0 HB3 ASP A 16 10.244 -6.561 -3.510 1.00 0.00 H new ATOM 208 N THR A 17 8.949 -6.300 0.159 1.00 0.00 N ATOM 209 CA THR A 17 7.691 -5.708 0.595 1.00 0.00 C ATOM 210 C THR A 17 7.848 -4.215 0.859 1.00 0.00 C ATOM 211 O THR A 17 8.733 -3.796 1.606 1.00 0.00 O ATOM 212 CB THR A 17 7.161 -6.391 1.870 1.00 0.00 C ATOM 213 OG1 THR A 17 6.673 -7.701 1.558 1.00 0.00 O ATOM 214 CG2 THR A 17 6.049 -5.568 2.502 1.00 0.00 C ATOM 0 H THR A 17 9.547 -6.626 0.919 1.00 0.00 H new ATOM 0 HA THR A 17 6.975 -5.857 -0.213 1.00 0.00 H new ATOM 0 HB THR A 17 7.983 -6.470 2.582 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.708 -7.659 1.390 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.691 -6.070 3.401 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.431 -4.582 2.765 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.227 -5.462 1.794 1.00 0.00 H new ATOM 222 N CYS A 18 6.983 -3.416 0.243 1.00 0.00 N ATOM 223 CA CYS A 18 7.025 -1.969 0.412 1.00 0.00 C ATOM 224 C CYS A 18 7.183 -1.597 1.883 1.00 0.00 C ATOM 225 O CYS A 18 6.248 -1.731 2.672 1.00 0.00 O ATOM 226 CB CYS A 18 5.754 -1.331 -0.153 1.00 0.00 C ATOM 227 SG CYS A 18 5.663 0.474 0.073 1.00 0.00 S ATOM 0 H CYS A 18 6.244 -3.747 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 18 7.888 -1.590 -0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.690 -1.557 -1.217 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.888 -1.790 0.323 1.00 0.00 H new ATOM 232 N ALA A 19 8.373 -1.129 2.245 1.00 0.00 N ATOM 233 CA ALA A 19 8.653 -0.735 3.620 1.00 0.00 C ATOM 234 C ALA A 19 7.923 0.554 3.982 1.00 0.00 C ATOM 235 O ALA A 19 7.595 0.786 5.146 1.00 0.00 O ATOM 236 CB ALA A 19 10.152 -0.571 3.828 1.00 0.00 C ATOM 0 H ALA A 19 9.159 -1.014 1.605 1.00 0.00 H new ATOM 0 HA ALA A 19 8.290 -1.524 4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.346 -0.277 4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.654 -1.516 3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.531 0.197 3.154 1.00 0.00 H new ATOM 242 N ILE A 20 7.673 1.388 2.979 1.00 0.00 N ATOM 243 CA ILE A 20 6.982 2.654 3.193 1.00 0.00 C ATOM 244 C ILE A 20 5.686 2.448 3.970 1.00 0.00 C ATOM 245 O ILE A 20 5.395 3.177 4.918 1.00 0.00 O ATOM 246 CB ILE A 20 6.662 3.352 1.858 1.00 0.00 C ATOM 247 CG1 ILE A 20 7.938 3.537 1.035 1.00 0.00 C ATOM 248 CG2 ILE A 20 5.989 4.694 2.111 1.00 0.00 C ATOM 249 CD1 ILE A 20 7.694 3.572 -0.458 1.00 0.00 C ATOM 0 H ILE A 20 7.938 1.210 2.010 1.00 0.00 H new ATOM 0 HA ILE A 20 7.654 3.287 3.773 1.00 0.00 H new ATOM 0 HB ILE A 20 5.975 2.723 1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.425 4.464 1.337 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.629 2.725 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.769 5.176 1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.061 4.538 2.662 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.654 5.330 2.694 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.642 3.706 -0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.236 2.635 -0.774 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.028 4.401 -0.699 1.00 0.00 H new ATOM 261 N CYS A 21 4.911 1.448 3.563 1.00 0.00 N ATOM 262 CA CYS A 21 3.647 1.143 4.221 1.00 0.00 C ATOM 263 C CYS A 21 3.641 -0.287 4.753 1.00 0.00 C ATOM 264 O CYS A 21 2.711 -0.698 5.448 1.00 0.00 O ATOM 265 CB CYS A 21 2.481 1.342 3.249 1.00 0.00 C ATOM 266 SG CYS A 21 2.492 0.199 1.831 1.00 0.00 S ATOM 0 H CYS A 21 5.137 0.835 2.780 1.00 0.00 H new ATOM 0 HA CYS A 21 3.531 1.825 5.063 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.544 1.221 3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.503 2.366 2.877 1.00 0.00 H new ATOM 271 N ARG A 22 4.684 -1.040 4.421 1.00 0.00 N ATOM 272 CA ARG A 22 4.799 -2.424 4.864 1.00 0.00 C ATOM 273 C ARG A 22 3.690 -3.282 4.263 1.00 0.00 C ATOM 274 O ARG A 22 3.130 -4.150 4.932 1.00 0.00 O ATOM 275 CB ARG A 22 4.746 -2.500 6.391 1.00 0.00 C ATOM 276 CG ARG A 22 5.792 -1.639 7.080 1.00 0.00 C ATOM 277 CD ARG A 22 7.184 -2.236 6.943 1.00 0.00 C ATOM 278 NE ARG A 22 8.198 -1.418 7.602 1.00 0.00 N ATOM 279 CZ ARG A 22 8.466 -1.485 8.902 1.00 0.00 C ATOM 280 NH1 ARG A 22 7.797 -2.327 9.677 1.00 0.00 N ATOM 281 NH2 ARG A 22 9.403 -0.707 9.428 1.00 0.00 N ATOM 0 H ARG A 22 5.462 -0.715 3.847 1.00 0.00 H new ATOM 0 HA ARG A 22 5.759 -2.809 4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.756 -2.193 6.728 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.880 -3.537 6.700 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.781 -0.637 6.650 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.542 -1.536 8.136 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.192 -3.238 7.371 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.432 -2.339 5.887 1.00 0.00 H new ATOM 0 HE ARG A 22 8.730 -0.759 7.034 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.075 -2.925 9.276 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.004 -2.377 10.674 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.918 -0.057 8.835 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.608 -0.759 10.426 1.00 0.00 H new ATOM 295 N VAL A 23 3.376 -3.031 2.996 1.00 0.00 N ATOM 296 CA VAL A 23 2.333 -3.780 2.304 1.00 0.00 C ATOM 297 C VAL A 23 2.880 -4.451 1.049 1.00 0.00 C ATOM 298 O VAL A 23 3.833 -3.966 0.439 1.00 0.00 O ATOM 299 CB VAL A 23 1.154 -2.870 1.913 1.00 0.00 C ATOM 300 CG1 VAL A 23 0.060 -3.676 1.230 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.610 -2.149 3.138 1.00 0.00 C ATOM 0 H VAL A 23 3.829 -2.315 2.428 1.00 0.00 H new ATOM 0 HA VAL A 23 1.979 -4.544 2.997 1.00 0.00 H new ATOM 0 HB VAL A 23 1.514 -2.121 1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.765 -3.016 0.961 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.460 -4.142 0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.301 -4.449 1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.223 -1.510 2.844 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.265 -2.881 3.868 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.397 -1.539 3.580 1.00 0.00 H new ATOM 311 N GLN A 24 2.270 -5.569 0.669 1.00 0.00 N ATOM 312 CA GLN A 24 2.696 -6.307 -0.514 1.00 0.00 C ATOM 313 C GLN A 24 2.860 -5.373 -1.709 1.00 0.00 C ATOM 314 O GLN A 24 1.879 -4.870 -2.257 1.00 0.00 O ATOM 315 CB GLN A 24 1.686 -7.406 -0.847 1.00 0.00 C ATOM 316 CG GLN A 24 1.707 -8.568 0.133 1.00 0.00 C ATOM 317 CD GLN A 24 2.882 -9.500 -0.091 1.00 0.00 C ATOM 318 OE1 GLN A 24 2.879 -10.308 -1.020 1.00 0.00 O ATOM 319 NE2 GLN A 24 3.895 -9.391 0.761 1.00 0.00 N ATOM 0 H GLN A 24 1.480 -5.983 1.163 1.00 0.00 H new ATOM 0 HA GLN A 24 3.662 -6.764 -0.297 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.685 -6.975 -0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.889 -7.783 -1.849 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.745 -8.179 1.151 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.779 -9.132 0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.855 -8.707 1.517 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.713 -9.991 0.660 1.00 0.00 H new ATOM 328 N VAL A 25 4.108 -5.144 -2.108 1.00 0.00 N ATOM 329 CA VAL A 25 4.401 -4.271 -3.238 1.00 0.00 C ATOM 330 C VAL A 25 3.570 -4.653 -4.457 1.00 0.00 C ATOM 331 O VAL A 25 3.193 -3.796 -5.257 1.00 0.00 O ATOM 332 CB VAL A 25 5.894 -4.319 -3.612 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.365 -5.760 -3.742 1.00 0.00 C ATOM 334 CG2 VAL A 25 6.146 -3.549 -4.899 1.00 0.00 C ATOM 0 H VAL A 25 4.932 -5.551 -1.665 1.00 0.00 H new ATOM 0 HA VAL A 25 4.144 -3.257 -2.930 1.00 0.00 H new ATOM 0 HB VAL A 25 6.466 -3.845 -2.815 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.422 -5.775 -4.007 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.221 -6.277 -2.793 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.789 -6.262 -4.519 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.206 -3.594 -5.148 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.564 -3.992 -5.708 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.848 -2.509 -4.765 1.00 0.00 H new ATOM 344 N MET A 26 3.287 -5.944 -4.593 1.00 0.00 N ATOM 345 CA MET A 26 2.498 -6.439 -5.715 1.00 0.00 C ATOM 346 C MET A 26 1.030 -6.055 -5.559 1.00 0.00 C ATOM 347 O MET A 26 0.329 -5.829 -6.546 1.00 0.00 O ATOM 348 CB MET A 26 2.630 -7.959 -5.828 1.00 0.00 C ATOM 349 CG MET A 26 4.071 -8.441 -5.887 1.00 0.00 C ATOM 350 SD MET A 26 4.848 -8.113 -7.480 1.00 0.00 S ATOM 351 CE MET A 26 3.648 -8.836 -8.597 1.00 0.00 C ATOM 0 H MET A 26 3.592 -6.666 -3.941 1.00 0.00 H new ATOM 0 HA MET A 26 2.881 -5.979 -6.626 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.135 -8.423 -4.975 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.106 -8.296 -6.723 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.646 -7.953 -5.100 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.100 -9.512 -5.686 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.147 -9.151 -9.513 1.00 0.00 H new ATOM 0 HE2 MET A 26 3.183 -9.700 -8.122 1.00 0.00 H new ATOM 0 HE3 MET A 26 2.883 -8.098 -8.836 1.00 0.00 H new ATOM 361 N ASP A 27 0.571 -5.984 -4.315 1.00 0.00 N ATOM 362 CA ASP A 27 -0.814 -5.627 -4.030 1.00 0.00 C ATOM 363 C ASP A 27 -0.932 -4.148 -3.675 1.00 0.00 C ATOM 364 O ASP A 27 0.073 -3.461 -3.495 1.00 0.00 O ATOM 365 CB ASP A 27 -1.360 -6.483 -2.886 1.00 0.00 C ATOM 366 CG ASP A 27 -1.233 -7.968 -3.164 1.00 0.00 C ATOM 367 OD1 ASP A 27 -0.133 -8.406 -3.561 1.00 0.00 O ATOM 368 OD2 ASP A 27 -2.234 -8.693 -2.982 1.00 0.00 O ATOM 0 H ASP A 27 1.138 -6.169 -3.487 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.403 -5.816 -4.927 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.825 -6.241 -1.968 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.408 -6.236 -2.719 1.00 0.00 H new ATOM 373 N ALA A 28 -2.166 -3.664 -3.577 1.00 0.00 N ATOM 374 CA ALA A 28 -2.415 -2.267 -3.243 1.00 0.00 C ATOM 375 C ALA A 28 -2.102 -1.990 -1.777 1.00 0.00 C ATOM 376 O ALA A 28 -2.221 -2.873 -0.927 1.00 0.00 O ATOM 377 CB ALA A 28 -3.858 -1.899 -3.555 1.00 0.00 C ATOM 0 H ALA A 28 -3.009 -4.219 -3.724 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.754 -1.650 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.030 -0.853 -3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.051 -2.051 -4.617 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.529 -2.529 -2.971 1.00 0.00 H new ATOM 383 N CYS A 29 -1.700 -0.757 -1.486 1.00 0.00 N ATOM 384 CA CYS A 29 -1.368 -0.362 -0.122 1.00 0.00 C ATOM 385 C CYS A 29 -2.632 -0.161 0.709 1.00 0.00 C ATOM 386 O CYS A 29 -3.745 -0.186 0.182 1.00 0.00 O ATOM 387 CB CYS A 29 -0.539 0.924 -0.129 1.00 0.00 C ATOM 388 SG CYS A 29 -1.413 2.369 -0.809 1.00 0.00 S ATOM 0 H CYS A 29 -1.596 -0.014 -2.177 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.781 -1.162 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.228 1.148 0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.368 0.755 -0.709 1.00 0.00 H new ATOM 393 N LEU A 30 -2.452 0.040 2.010 1.00 0.00 N ATOM 394 CA LEU A 30 -3.578 0.246 2.915 1.00 0.00 C ATOM 395 C LEU A 30 -4.312 1.541 2.584 1.00 0.00 C ATOM 396 O LEU A 30 -5.438 1.760 3.031 1.00 0.00 O ATOM 397 CB LEU A 30 -3.092 0.278 4.365 1.00 0.00 C ATOM 398 CG LEU A 30 -2.977 -1.077 5.064 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.363 -0.914 6.446 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.340 -1.746 5.159 1.00 0.00 C ATOM 0 H LEU A 30 -1.538 0.065 2.462 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.271 -0.585 2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.115 0.761 4.389 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.772 0.905 4.941 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.322 -1.716 4.471 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.289 -1.889 6.929 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.368 -0.479 6.353 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.991 -0.258 7.048 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.239 -2.709 5.659 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.018 -1.111 5.729 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.741 -1.898 4.157 1.00 0.00 H new ATOM 412 N ARG A 31 -3.668 2.396 1.796 1.00 0.00 N ATOM 413 CA ARG A 31 -4.260 3.669 1.404 1.00 0.00 C ATOM 414 C ARG A 31 -5.084 3.516 0.129 1.00 0.00 C ATOM 415 O ARG A 31 -6.068 4.227 -0.076 1.00 0.00 O ATOM 416 CB ARG A 31 -3.169 4.721 1.195 1.00 0.00 C ATOM 417 CG ARG A 31 -2.292 4.939 2.417 1.00 0.00 C ATOM 418 CD ARG A 31 -3.104 5.429 3.606 1.00 0.00 C ATOM 419 NE ARG A 31 -2.275 6.130 4.583 1.00 0.00 N ATOM 420 CZ ARG A 31 -2.622 6.298 5.854 1.00 0.00 C ATOM 421 NH1 ARG A 31 -3.774 5.818 6.300 1.00 0.00 N ATOM 422 NH2 ARG A 31 -1.814 6.947 6.683 1.00 0.00 N ATOM 0 H ARG A 31 -2.736 2.230 1.417 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.921 3.995 2.207 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.541 4.420 0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.636 5.667 0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.790 4.007 2.677 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.514 5.665 2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.893 6.094 3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.592 4.581 4.086 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.381 6.511 4.272 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.397 5.318 5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.037 5.949 7.277 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.926 7.317 6.344 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.081 7.076 7.659 1.00 0.00 H new ATOM 436 N CYS A 32 -4.675 2.583 -0.725 1.00 0.00 N ATOM 437 CA CYS A 32 -5.374 2.336 -1.981 1.00 0.00 C ATOM 438 C CYS A 32 -6.444 1.262 -1.806 1.00 0.00 C ATOM 439 O CYS A 32 -7.474 1.284 -2.478 1.00 0.00 O ATOM 440 CB CYS A 32 -4.382 1.912 -3.065 1.00 0.00 C ATOM 441 SG CYS A 32 -3.328 3.265 -3.680 1.00 0.00 S ATOM 0 H CYS A 32 -3.863 1.986 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.861 3.262 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.745 1.121 -2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.935 1.487 -3.903 1.00 0.00 H new ATOM 446 N GLN A 33 -6.190 0.325 -0.898 1.00 0.00 N ATOM 447 CA GLN A 33 -7.131 -0.758 -0.636 1.00 0.00 C ATOM 448 C GLN A 33 -8.408 -0.226 0.006 1.00 0.00 C ATOM 449 O GLN A 33 -9.491 -0.772 -0.198 1.00 0.00 O ATOM 450 CB GLN A 33 -6.490 -1.810 0.271 1.00 0.00 C ATOM 451 CG GLN A 33 -5.453 -2.670 -0.433 1.00 0.00 C ATOM 452 CD GLN A 33 -5.286 -4.030 0.214 1.00 0.00 C ATOM 453 OE1 GLN A 33 -6.238 -4.805 0.313 1.00 0.00 O ATOM 454 NE2 GLN A 33 -4.071 -4.329 0.660 1.00 0.00 N ATOM 0 H GLN A 33 -5.342 0.294 -0.332 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.390 -1.219 -1.589 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -6.021 -1.310 1.118 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.271 -2.454 0.674 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.743 -2.801 -1.476 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.495 -2.151 -0.431 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.310 -3.657 0.557 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.899 -5.230 1.105 1.00 0.00 H new ATOM 463 N ALA A 34 -8.272 0.844 0.784 1.00 0.00 N ATOM 464 CA ALA A 34 -9.415 1.451 1.454 1.00 0.00 C ATOM 465 C ALA A 34 -10.077 2.501 0.569 1.00 0.00 C ATOM 466 O ALA A 34 -11.299 2.641 0.566 1.00 0.00 O ATOM 467 CB ALA A 34 -8.984 2.068 2.777 1.00 0.00 C ATOM 0 H ALA A 34 -7.382 1.308 0.965 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.147 0.668 1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.847 2.518 3.267 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.564 1.294 3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -8.231 2.834 2.593 1.00 0.00 H new ATOM 473 N GLU A 35 -9.261 3.237 -0.180 1.00 0.00 N ATOM 474 CA GLU A 35 -9.769 4.276 -1.068 1.00 0.00 C ATOM 475 C GLU A 35 -10.154 3.691 -2.424 1.00 0.00 C ATOM 476 O GLU A 35 -10.689 4.390 -3.283 1.00 0.00 O ATOM 477 CB GLU A 35 -8.722 5.376 -1.253 1.00 0.00 C ATOM 478 CG GLU A 35 -8.472 6.195 0.002 1.00 0.00 C ATOM 479 CD GLU A 35 -7.903 7.568 -0.302 1.00 0.00 C ATOM 480 OE1 GLU A 35 -8.625 8.389 -0.905 1.00 0.00 O ATOM 481 OE2 GLU A 35 -6.736 7.821 0.064 1.00 0.00 O ATOM 0 H GLU A 35 -8.246 3.133 -0.189 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.660 4.706 -0.611 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.784 4.923 -1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.044 6.042 -2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.407 6.307 0.551 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.783 5.656 0.652 1.00 0.00 H new ATOM 488 N ASN A 36 -9.877 2.404 -2.608 1.00 0.00 N ATOM 489 CA ASN A 36 -10.193 1.726 -3.859 1.00 0.00 C ATOM 490 C ASN A 36 -9.391 2.315 -5.015 1.00 0.00 C ATOM 491 O ASN A 36 -9.907 2.488 -6.120 1.00 0.00 O ATOM 492 CB ASN A 36 -11.690 1.831 -4.156 1.00 0.00 C ATOM 493 CG ASN A 36 -12.086 1.070 -5.407 1.00 0.00 C ATOM 494 OD1 ASN A 36 -12.516 1.662 -6.397 1.00 0.00 O ATOM 495 ND2 ASN A 36 -11.942 -0.249 -5.368 1.00 0.00 N ATOM 0 H ASN A 36 -9.434 1.810 -1.907 1.00 0.00 H new ATOM 0 HA ASN A 36 -9.923 0.675 -3.752 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.254 1.446 -3.306 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.962 2.880 -4.271 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -12.192 -0.814 -6.180 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -11.582 -0.698 -4.526 1.00 0.00 H new ATOM 502 N LYS A 37 -8.125 2.622 -4.754 1.00 0.00 N ATOM 503 CA LYS A 37 -7.249 3.190 -5.772 1.00 0.00 C ATOM 504 C LYS A 37 -6.250 2.152 -6.271 1.00 0.00 C ATOM 505 O LYS A 37 -5.201 2.498 -6.813 1.00 0.00 O ATOM 506 CB LYS A 37 -6.503 4.404 -5.212 1.00 0.00 C ATOM 507 CG LYS A 37 -7.421 5.481 -4.661 1.00 0.00 C ATOM 508 CD LYS A 37 -6.747 6.843 -4.663 1.00 0.00 C ATOM 509 CE LYS A 37 -7.498 7.837 -3.791 1.00 0.00 C ATOM 510 NZ LYS A 37 -6.773 9.134 -3.679 1.00 0.00 N ATOM 0 H LYS A 37 -7.682 2.487 -3.845 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.867 3.506 -6.612 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.830 4.073 -4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.884 4.834 -5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.332 5.524 -5.258 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.718 5.222 -3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.723 6.744 -4.304 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.692 7.222 -5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.490 8.010 -4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.640 7.413 -2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.317 9.785 -3.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.836 8.973 -3.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.659 9.551 -4.625 1.00 0.00 H new ATOM 524 N GLN A 38 -6.583 0.879 -6.086 1.00 0.00 N ATOM 525 CA GLN A 38 -5.714 -0.209 -6.518 1.00 0.00 C ATOM 526 C GLN A 38 -5.304 -0.031 -7.976 1.00 0.00 C ATOM 527 O GLN A 38 -4.116 0.037 -8.292 1.00 0.00 O ATOM 528 CB GLN A 38 -6.417 -1.555 -6.335 1.00 0.00 C ATOM 529 CG GLN A 38 -6.979 -1.763 -4.938 1.00 0.00 C ATOM 530 CD GLN A 38 -8.405 -1.268 -4.802 1.00 0.00 C ATOM 531 OE1 GLN A 38 -8.864 -0.440 -5.589 1.00 0.00 O ATOM 532 NE2 GLN A 38 -9.114 -1.773 -3.799 1.00 0.00 N ATOM 0 H GLN A 38 -7.449 0.576 -5.640 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.816 -0.190 -5.901 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.228 -1.633 -7.059 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.713 -2.357 -6.557 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.942 -2.824 -4.690 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.348 -1.244 -4.216 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.693 -2.457 -3.171 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.080 -1.477 -3.657 1.00 0.00 H new ATOM 541 N GLU A 39 -6.294 0.044 -8.860 1.00 0.00 N ATOM 542 CA GLU A 39 -6.034 0.214 -10.285 1.00 0.00 C ATOM 543 C GLU A 39 -4.852 1.150 -10.515 1.00 0.00 C ATOM 544 O GLU A 39 -4.095 0.989 -11.473 1.00 0.00 O ATOM 545 CB GLU A 39 -7.277 0.760 -10.991 1.00 0.00 C ATOM 546 CG GLU A 39 -8.462 -0.190 -10.960 1.00 0.00 C ATOM 547 CD GLU A 39 -9.721 0.429 -11.536 1.00 0.00 C ATOM 548 OE1 GLU A 39 -10.020 1.592 -11.194 1.00 0.00 O ATOM 549 OE2 GLU A 39 -10.407 -0.250 -12.328 1.00 0.00 O ATOM 0 H GLU A 39 -7.283 -0.010 -8.615 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.788 -0.762 -10.702 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.565 1.702 -10.524 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.027 0.982 -12.029 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.215 -1.091 -11.521 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.650 -0.497 -9.931 1.00 0.00 H new ATOM 556 N ASP A 40 -4.699 2.129 -9.630 1.00 0.00 N ATOM 557 CA ASP A 40 -3.609 3.092 -9.735 1.00 0.00 C ATOM 558 C ASP A 40 -2.367 2.588 -9.007 1.00 0.00 C ATOM 559 O ASP A 40 -1.241 2.801 -9.457 1.00 0.00 O ATOM 560 CB ASP A 40 -4.037 4.444 -9.162 1.00 0.00 C ATOM 561 CG ASP A 40 -3.001 5.526 -9.396 1.00 0.00 C ATOM 562 OD1 ASP A 40 -1.937 5.479 -8.744 1.00 0.00 O ATOM 563 OD2 ASP A 40 -3.255 6.420 -10.230 1.00 0.00 O ATOM 0 H ASP A 40 -5.316 2.277 -8.832 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.366 3.214 -10.790 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.981 4.745 -9.616 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.216 4.342 -8.092 1.00 0.00 H new ATOM 568 N CYS A 41 -2.579 1.919 -7.878 1.00 0.00 N ATOM 569 CA CYS A 41 -1.478 1.385 -7.086 1.00 0.00 C ATOM 570 C CYS A 41 -0.674 0.367 -7.889 1.00 0.00 C ATOM 571 O CYS A 41 -0.875 -0.841 -7.760 1.00 0.00 O ATOM 572 CB CYS A 41 -2.010 0.737 -5.806 1.00 0.00 C ATOM 573 SG CYS A 41 -0.852 0.806 -4.401 1.00 0.00 S ATOM 0 H CYS A 41 -3.505 1.734 -7.491 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.820 2.212 -6.820 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.940 1.230 -5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.252 -0.305 -6.013 1.00 0.00 H new ATOM 578 N VAL A 42 0.239 0.863 -8.718 1.00 0.00 N ATOM 579 CA VAL A 42 1.075 -0.003 -9.542 1.00 0.00 C ATOM 580 C VAL A 42 2.406 -0.294 -8.857 1.00 0.00 C ATOM 581 O VAL A 42 2.691 0.232 -7.781 1.00 0.00 O ATOM 582 CB VAL A 42 1.346 0.626 -10.921 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.046 0.808 -11.690 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.075 1.952 -10.768 1.00 0.00 C ATOM 0 H VAL A 42 0.419 1.860 -8.837 1.00 0.00 H new ATOM 0 HA VAL A 42 0.528 -0.936 -9.678 1.00 0.00 H new ATOM 0 HB VAL A 42 1.985 -0.050 -11.490 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.258 1.254 -12.662 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.432 -0.161 -11.832 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.621 1.462 -11.128 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.258 2.382 -11.753 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.464 2.637 -10.181 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.026 1.788 -10.261 1.00 0.00 H new ATOM 594 N VAL A 43 3.219 -1.135 -9.489 1.00 0.00 N ATOM 595 CA VAL A 43 4.521 -1.495 -8.943 1.00 0.00 C ATOM 596 C VAL A 43 5.640 -0.720 -9.631 1.00 0.00 C ATOM 597 O VAL A 43 5.773 -0.757 -10.854 1.00 0.00 O ATOM 598 CB VAL A 43 4.793 -3.004 -9.087 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.171 -3.354 -8.546 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.713 -3.810 -8.380 1.00 0.00 C ATOM 0 H VAL A 43 2.998 -1.580 -10.380 1.00 0.00 H new ATOM 0 HA VAL A 43 4.502 -1.236 -7.884 1.00 0.00 H new ATOM 0 HB VAL A 43 4.770 -3.259 -10.146 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.344 -4.424 -8.657 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.931 -2.804 -9.102 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.227 -3.085 -7.491 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.921 -4.874 -8.492 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.701 -3.552 -7.321 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.742 -3.582 -8.820 1.00 0.00 H new ATOM 610 N VAL A 44 6.442 -0.019 -8.836 1.00 0.00 N ATOM 611 CA VAL A 44 7.551 0.764 -9.369 1.00 0.00 C ATOM 612 C VAL A 44 8.892 0.154 -8.978 1.00 0.00 C ATOM 613 O VAL A 44 9.270 0.160 -7.806 1.00 0.00 O ATOM 614 CB VAL A 44 7.498 2.221 -8.872 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.480 2.267 -7.352 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.673 3.015 -9.424 1.00 0.00 C ATOM 0 H VAL A 44 6.345 0.023 -7.822 1.00 0.00 H new ATOM 0 HA VAL A 44 7.453 0.754 -10.455 1.00 0.00 H new ATOM 0 HB VAL A 44 6.577 2.677 -9.236 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.443 3.304 -7.020 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.603 1.736 -6.982 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.382 1.794 -6.963 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.620 4.042 -9.063 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.607 2.561 -9.092 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.635 3.011 -10.513 1.00 0.00 H new ATOM 626 N TRP A 45 9.607 -0.371 -9.966 1.00 0.00 N ATOM 627 CA TRP A 45 10.908 -0.985 -9.726 1.00 0.00 C ATOM 628 C TRP A 45 12.024 0.049 -9.820 1.00 0.00 C ATOM 629 O TRP A 45 11.998 0.927 -10.681 1.00 0.00 O ATOM 630 CB TRP A 45 11.155 -2.114 -10.728 1.00 0.00 C ATOM 631 CG TRP A 45 10.220 -3.273 -10.561 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.481 -4.451 -9.920 1.00 0.00 C ATOM 633 CD2 TRP A 45 8.875 -3.366 -11.043 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.379 -5.270 -9.975 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.380 -4.627 -10.658 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.040 -2.505 -11.760 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.089 -5.046 -10.968 1.00 0.00 C ATOM 638 CZ3 TRP A 45 6.759 -2.923 -12.068 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.293 -4.184 -11.671 1.00 0.00 C ATOM 0 H TRP A 45 9.308 -0.384 -10.941 1.00 0.00 H new ATOM 0 HA TRP A 45 10.906 -1.398 -8.717 1.00 0.00 H new ATOM 0 HB2 TRP A 45 11.056 -1.720 -11.740 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.181 -2.466 -10.622 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.416 -4.702 -9.441 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.315 -6.205 -9.573 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.389 -1.531 -12.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.729 -6.018 -10.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.106 -2.267 -12.624 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.286 -4.481 -11.925 1.00 0.00 H new ATOM 650 N GLY A 46 13.005 -0.062 -8.929 1.00 0.00 N ATOM 651 CA GLY A 46 14.117 0.871 -8.930 1.00 0.00 C ATOM 652 C GLY A 46 15.400 0.242 -9.434 1.00 0.00 C ATOM 653 O GLY A 46 15.475 -0.973 -9.611 1.00 0.00 O ATOM 0 H GLY A 46 13.049 -0.781 -8.207 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.867 1.729 -9.554 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.273 1.247 -7.919 1.00 0.00 H new ATOM 657 N GLU A 47 16.412 1.072 -9.668 1.00 0.00 N ATOM 658 CA GLU A 47 17.698 0.589 -10.158 1.00 0.00 C ATOM 659 C GLU A 47 18.374 -0.305 -9.123 1.00 0.00 C ATOM 660 O GLU A 47 19.206 -1.147 -9.461 1.00 0.00 O ATOM 661 CB GLU A 47 18.611 1.767 -10.506 1.00 0.00 C ATOM 662 CG GLU A 47 18.307 2.395 -11.856 1.00 0.00 C ATOM 663 CD GLU A 47 18.504 1.427 -13.007 1.00 0.00 C ATOM 664 OE1 GLU A 47 19.663 1.236 -13.430 1.00 0.00 O ATOM 665 OE2 GLU A 47 17.499 0.861 -13.484 1.00 0.00 O ATOM 0 H GLU A 47 16.366 2.081 -9.526 1.00 0.00 H new ATOM 0 HA GLU A 47 17.517 0.001 -11.058 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.519 2.528 -9.732 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.647 1.428 -10.498 1.00 0.00 H new ATOM 0 HG2 GLU A 47 17.278 2.756 -11.861 1.00 0.00 H new ATOM 0 HG3 GLU A 47 18.950 3.263 -12.002 1.00 0.00 H new ATOM 672 N CYS A 48 18.011 -0.114 -7.859 1.00 0.00 N ATOM 673 CA CYS A 48 18.582 -0.901 -6.772 1.00 0.00 C ATOM 674 C CYS A 48 17.914 -2.270 -6.683 1.00 0.00 C ATOM 675 O CYS A 48 18.114 -3.008 -5.719 1.00 0.00 O ATOM 676 CB CYS A 48 18.428 -0.160 -5.442 1.00 0.00 C ATOM 677 SG CYS A 48 16.705 0.244 -5.011 1.00 0.00 S ATOM 0 H CYS A 48 17.324 0.579 -7.562 1.00 0.00 H new ATOM 0 HA CYS A 48 19.642 -1.045 -6.980 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.857 -0.770 -4.647 1.00 0.00 H new ATOM 0 HB3 CYS A 48 19.007 0.763 -5.483 1.00 0.00 H new ATOM 682 N ASN A 49 17.121 -2.603 -7.697 1.00 0.00 N ATOM 683 CA ASN A 49 16.424 -3.883 -7.733 1.00 0.00 C ATOM 684 C ASN A 49 15.412 -3.985 -6.596 1.00 0.00 C ATOM 685 O ASN A 49 15.314 -5.014 -5.928 1.00 0.00 O ATOM 686 CB ASN A 49 17.426 -5.036 -7.643 1.00 0.00 C ATOM 687 CG ASN A 49 17.905 -5.494 -9.008 1.00 0.00 C ATOM 688 OD1 ASN A 49 17.109 -5.905 -9.851 1.00 0.00 O ATOM 689 ND2 ASN A 49 19.213 -5.423 -9.229 1.00 0.00 N ATOM 0 H ASN A 49 16.946 -2.004 -8.504 1.00 0.00 H new ATOM 0 HA ASN A 49 15.888 -3.949 -8.680 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.283 -4.723 -7.046 1.00 0.00 H new ATOM 0 HB3 ASN A 49 16.964 -5.875 -7.123 1.00 0.00 H new ATOM 0 HD21 ASN A 49 19.595 -5.716 -10.128 1.00 0.00 H new ATOM 0 HD22 ASN A 49 19.835 -5.075 -8.500 1.00 0.00 H new ATOM 696 N HIS A 50 14.661 -2.909 -6.381 1.00 0.00 N ATOM 697 CA HIS A 50 13.656 -2.876 -5.326 1.00 0.00 C ATOM 698 C HIS A 50 12.349 -2.278 -5.838 1.00 0.00 C ATOM 699 O HIS A 50 12.321 -1.147 -6.322 1.00 0.00 O ATOM 700 CB HIS A 50 14.166 -2.069 -4.131 1.00 0.00 C ATOM 701 CG HIS A 50 15.226 -2.774 -3.341 1.00 0.00 C ATOM 702 ND1 HIS A 50 16.118 -2.113 -2.524 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.532 -4.089 -3.246 1.00 0.00 C ATOM 704 CE1 HIS A 50 16.929 -2.992 -1.961 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.594 -4.198 -2.382 1.00 0.00 N ATOM 0 H HIS A 50 14.730 -2.048 -6.924 1.00 0.00 H new ATOM 0 HA HIS A 50 13.466 -3.901 -5.008 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.562 -1.118 -4.488 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.327 -1.839 -3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.034 -4.901 -3.755 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.730 -2.763 -1.273 1.00 0.00 H new ATOM 0 HE2 HIS A 50 17.050 -5.069 -2.110 1.00 0.00 H new ATOM 713 N SER A 51 11.269 -3.046 -5.729 1.00 0.00 N ATOM 714 CA SER A 51 9.960 -2.593 -6.185 1.00 0.00 C ATOM 715 C SER A 51 9.170 -1.972 -5.038 1.00 0.00 C ATOM 716 O SER A 51 9.249 -2.427 -3.897 1.00 0.00 O ATOM 717 CB SER A 51 9.176 -3.760 -6.787 1.00 0.00 C ATOM 718 OG SER A 51 9.109 -4.850 -5.884 1.00 0.00 O ATOM 0 H SER A 51 11.275 -3.984 -5.329 1.00 0.00 H new ATOM 0 HA SER A 51 10.112 -1.833 -6.951 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.168 -3.432 -7.041 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.650 -4.081 -7.714 1.00 0.00 H new ATOM 0 HG SER A 51 8.601 -5.582 -6.292 1.00 0.00 H new ATOM 724 N PHE A 52 8.408 -0.929 -5.350 1.00 0.00 N ATOM 725 CA PHE A 52 7.603 -0.243 -4.346 1.00 0.00 C ATOM 726 C PHE A 52 6.266 0.203 -4.932 1.00 0.00 C ATOM 727 O PHE A 52 5.946 -0.105 -6.081 1.00 0.00 O ATOM 728 CB PHE A 52 8.359 0.967 -3.794 1.00 0.00 C ATOM 729 CG PHE A 52 9.635 0.605 -3.089 1.00 0.00 C ATOM 730 CD1 PHE A 52 10.824 0.496 -3.792 1.00 0.00 C ATOM 731 CD2 PHE A 52 9.646 0.373 -1.723 1.00 0.00 C ATOM 732 CE1 PHE A 52 12.000 0.164 -3.146 1.00 0.00 C ATOM 733 CE2 PHE A 52 10.819 0.041 -1.072 1.00 0.00 C ATOM 734 CZ PHE A 52 11.997 -0.065 -1.784 1.00 0.00 C ATOM 0 H PHE A 52 8.331 -0.540 -6.290 1.00 0.00 H new ATOM 0 HA PHE A 52 7.409 -0.943 -3.533 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.587 1.648 -4.614 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.711 1.506 -3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 52 10.832 0.673 -4.857 1.00 0.00 H new ATOM 0 HD2 PHE A 52 8.727 0.453 -1.161 1.00 0.00 H new ATOM 0 HE1 PHE A 52 12.920 0.084 -3.706 1.00 0.00 H new ATOM 0 HE2 PHE A 52 10.814 -0.135 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 52 12.914 -0.326 -1.277 1.00 0.00 H new ATOM 744 N HIS A 53 5.490 0.930 -4.135 1.00 0.00 N ATOM 745 CA HIS A 53 4.188 1.419 -4.573 1.00 0.00 C ATOM 746 C HIS A 53 4.306 2.819 -5.170 1.00 0.00 C ATOM 747 O HIS A 53 4.601 3.782 -4.463 1.00 0.00 O ATOM 748 CB HIS A 53 3.204 1.432 -3.404 1.00 0.00 C ATOM 749 CG HIS A 53 2.833 0.065 -2.917 1.00 0.00 C ATOM 750 ND1 HIS A 53 2.901 -0.306 -1.591 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.388 -1.023 -3.589 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.515 -1.564 -1.468 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.197 -2.021 -2.665 1.00 0.00 N ATOM 0 H HIS A 53 5.740 1.194 -3.182 1.00 0.00 H new ATOM 0 HA HIS A 53 3.815 0.744 -5.344 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.640 1.996 -2.580 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.299 1.958 -3.708 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.215 -1.093 -4.653 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.468 -2.123 -0.545 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.863 -2.963 -2.870 1.00 0.00 H new ATOM 761 N ASN A 54 4.075 2.922 -6.475 1.00 0.00 N ATOM 762 CA ASN A 54 4.157 4.204 -7.166 1.00 0.00 C ATOM 763 C ASN A 54 3.578 5.324 -6.306 1.00 0.00 C ATOM 764 O ASN A 54 4.091 6.443 -6.298 1.00 0.00 O ATOM 765 CB ASN A 54 3.413 4.135 -8.501 1.00 0.00 C ATOM 766 CG ASN A 54 1.933 4.432 -8.355 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.195 3.490 -7.779 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.460 5.495 -8.756 1.00 0.00 N flip ATOM 0 H ASN A 54 3.830 2.134 -7.075 1.00 0.00 H new ATOM 0 HA ASN A 54 5.209 4.421 -7.354 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.856 4.846 -9.198 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.541 3.143 -8.934 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.065 6.190 -9.193 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.463 5.681 -8.652 1.00 0.00 H new ATOM 775 N CYS A 55 2.507 5.014 -5.584 1.00 0.00 N ATOM 776 CA CYS A 55 1.858 5.993 -4.720 1.00 0.00 C ATOM 777 C CYS A 55 2.726 6.308 -3.506 1.00 0.00 C ATOM 778 O CYS A 55 2.943 7.473 -3.169 1.00 0.00 O ATOM 779 CB CYS A 55 0.492 5.474 -4.263 1.00 0.00 C ATOM 780 SG CYS A 55 0.564 3.905 -3.341 1.00 0.00 S ATOM 0 H CYS A 55 2.070 4.092 -5.580 1.00 0.00 H new ATOM 0 HA CYS A 55 1.719 6.910 -5.293 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.019 6.230 -3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.145 5.341 -5.137 1.00 0.00 H new ATOM 785 N CYS A 56 3.223 5.263 -2.853 1.00 0.00 N ATOM 786 CA CYS A 56 4.068 5.426 -1.676 1.00 0.00 C ATOM 787 C CYS A 56 5.385 6.104 -2.043 1.00 0.00 C ATOM 788 O CYS A 56 5.724 7.157 -1.504 1.00 0.00 O ATOM 789 CB CYS A 56 4.343 4.068 -1.027 1.00 0.00 C ATOM 790 SG CYS A 56 2.852 3.223 -0.411 1.00 0.00 S ATOM 0 H CYS A 56 3.055 4.293 -3.119 1.00 0.00 H new ATOM 0 HA CYS A 56 3.539 6.060 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.839 3.424 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.037 4.207 -0.198 1.00 0.00 H new ATOM 795 N MET A 57 6.123 5.491 -2.963 1.00 0.00 N ATOM 796 CA MET A 57 7.402 6.035 -3.403 1.00 0.00 C ATOM 797 C MET A 57 7.322 7.550 -3.563 1.00 0.00 C ATOM 798 O MET A 57 8.286 8.265 -3.288 1.00 0.00 O ATOM 799 CB MET A 57 7.827 5.393 -4.724 1.00 0.00 C ATOM 800 CG MET A 57 9.329 5.191 -4.847 1.00 0.00 C ATOM 801 SD MET A 57 10.266 6.668 -4.412 1.00 0.00 S ATOM 802 CE MET A 57 11.288 6.041 -3.081 1.00 0.00 C ATOM 0 H MET A 57 5.857 4.618 -3.418 1.00 0.00 H new ATOM 0 HA MET A 57 8.147 5.806 -2.641 1.00 0.00 H new ATOM 0 HB2 MET A 57 7.330 4.429 -4.826 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.484 6.018 -5.549 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.635 4.368 -4.201 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.570 4.901 -5.870 1.00 0.00 H new ATOM 0 HE1 MET A 57 12.012 6.802 -2.789 1.00 0.00 H new ATOM 0 HE2 MET A 57 10.659 5.791 -2.226 1.00 0.00 H new ATOM 0 HE3 MET A 57 11.816 5.148 -3.417 1.00 0.00 H new ATOM 812 N SER A 58 6.168 8.033 -4.011 1.00 0.00 N ATOM 813 CA SER A 58 5.964 9.463 -4.213 1.00 0.00 C ATOM 814 C SER A 58 5.700 10.166 -2.885 1.00 0.00 C ATOM 815 O SER A 58 6.077 11.324 -2.696 1.00 0.00 O ATOM 816 CB SER A 58 4.795 9.703 -5.170 1.00 0.00 C ATOM 817 OG SER A 58 5.127 9.306 -6.490 1.00 0.00 O ATOM 0 H SER A 58 5.360 7.455 -4.241 1.00 0.00 H new ATOM 0 HA SER A 58 6.873 9.876 -4.650 1.00 0.00 H new ATOM 0 HB2 SER A 58 3.921 9.148 -4.829 1.00 0.00 H new ATOM 0 HB3 SER A 58 4.525 10.759 -5.161 1.00 0.00 H new ATOM 0 HG SER A 58 4.862 8.373 -6.627 1.00 0.00 H new ATOM 823 N LEU A 59 5.052 9.459 -1.966 1.00 0.00 N ATOM 824 CA LEU A 59 4.737 10.014 -0.654 1.00 0.00 C ATOM 825 C LEU A 59 5.899 9.815 0.314 1.00 0.00 C ATOM 826 O LEU A 59 5.911 10.379 1.408 1.00 0.00 O ATOM 827 CB LEU A 59 3.473 9.360 -0.092 1.00 0.00 C ATOM 828 CG LEU A 59 2.207 9.512 -0.936 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.110 8.593 -0.423 1.00 0.00 C ATOM 830 CD2 LEU A 59 1.736 10.959 -0.937 1.00 0.00 C ATOM 0 H LEU A 59 4.734 8.500 -2.105 1.00 0.00 H new ATOM 0 HA LEU A 59 4.564 11.084 -0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 59 3.669 8.297 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.280 9.779 0.896 1.00 0.00 H new ATOM 0 HG LEU A 59 2.441 9.227 -1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.217 8.715 -1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 59 1.448 7.558 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.877 8.846 0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 59 0.834 11.048 -1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.519 11.272 0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.517 11.595 -1.353 1.00 0.00 H new ATOM 842 N TRP A 60 6.875 9.014 -0.098 1.00 0.00 N ATOM 843 CA TRP A 60 8.043 8.744 0.733 1.00 0.00 C ATOM 844 C TRP A 60 9.198 9.669 0.365 1.00 0.00 C ATOM 845 O TRP A 60 9.905 10.171 1.239 1.00 0.00 O ATOM 846 CB TRP A 60 8.475 7.284 0.581 1.00 0.00 C ATOM 847 CG TRP A 60 9.848 7.013 1.116 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.032 7.180 0.457 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.179 6.524 2.421 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.079 6.825 1.273 1.00 0.00 N ATOM 851 CE2 TRP A 60 11.582 6.420 2.483 1.00 0.00 C ATOM 852 CE3 TRP A 60 9.427 6.166 3.543 1.00 0.00 C ATOM 853 CZ2 TRP A 60 12.245 5.972 3.623 1.00 0.00 C ATOM 854 CZ3 TRP A 60 10.086 5.722 4.673 1.00 0.00 C ATOM 855 CH2 TRP A 60 11.484 5.628 4.706 1.00 0.00 C ATOM 0 H TRP A 60 6.881 8.541 -1.001 1.00 0.00 H new ATOM 0 HA TRP A 60 7.770 8.929 1.772 1.00 0.00 H new ATOM 0 HB2 TRP A 60 7.759 6.645 1.097 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.443 7.011 -0.474 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.131 7.539 -0.557 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.066 6.858 1.019 1.00 0.00 H new ATOM 0 HE3 TRP A 60 8.349 6.235 3.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 13.322 5.899 3.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 9.514 5.443 5.546 1.00 0.00 H new ATOM 0 HH2 TRP A 60 11.970 5.277 5.604 1.00 0.00 H new ATOM 866 N VAL A 61 9.383 9.891 -0.932 1.00 0.00 N ATOM 867 CA VAL A 61 10.452 10.757 -1.414 1.00 0.00 C ATOM 868 C VAL A 61 10.353 12.148 -0.797 1.00 0.00 C ATOM 869 O VAL A 61 11.355 12.850 -0.655 1.00 0.00 O ATOM 870 CB VAL A 61 10.421 10.886 -2.949 1.00 0.00 C ATOM 871 CG1 VAL A 61 10.774 9.559 -3.603 1.00 0.00 C ATOM 872 CG2 VAL A 61 9.058 11.373 -3.415 1.00 0.00 C ATOM 0 H VAL A 61 8.806 9.483 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 61 11.393 10.295 -1.114 1.00 0.00 H new ATOM 0 HB VAL A 61 11.167 11.622 -3.250 1.00 0.00 H new ATOM 0 HG11 VAL A 61 10.747 9.669 -4.687 1.00 0.00 H new ATOM 0 HG12 VAL A 61 11.774 9.256 -3.294 1.00 0.00 H new ATOM 0 HG13 VAL A 61 10.054 8.800 -3.297 1.00 0.00 H new ATOM 0 HG21 VAL A 61 9.054 11.458 -4.502 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.292 10.663 -3.104 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.849 12.348 -2.974 1.00 0.00 H new ATOM 882 N LYS A 62 9.138 12.541 -0.429 1.00 0.00 N ATOM 883 CA LYS A 62 8.906 13.847 0.176 1.00 0.00 C ATOM 884 C LYS A 62 9.785 14.040 1.407 1.00 0.00 C ATOM 885 O LYS A 62 10.422 15.081 1.569 1.00 0.00 O ATOM 886 CB LYS A 62 7.432 14.000 0.559 1.00 0.00 C ATOM 887 CG LYS A 62 7.002 13.090 1.696 1.00 0.00 C ATOM 888 CD LYS A 62 5.519 13.236 1.996 1.00 0.00 C ATOM 889 CE LYS A 62 5.198 12.835 3.428 1.00 0.00 C ATOM 890 NZ LYS A 62 4.883 11.384 3.540 1.00 0.00 N ATOM 0 H LYS A 62 8.298 11.973 -0.539 1.00 0.00 H new ATOM 0 HA LYS A 62 9.166 14.611 -0.557 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.245 15.036 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.815 13.792 -0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.222 12.054 1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 62 7.580 13.325 2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.213 14.269 1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.945 12.618 1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.046 13.073 4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.351 13.419 3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.003 11.078 4.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.900 11.218 3.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.526 10.841 2.929 1.00 0.00 H new ATOM 904 N GLN A 63 9.815 13.030 2.271 1.00 0.00 N ATOM 905 CA GLN A 63 10.617 13.090 3.487 1.00 0.00 C ATOM 906 C GLN A 63 12.041 12.609 3.225 1.00 0.00 C ATOM 907 O GLN A 63 13.004 13.193 3.719 1.00 0.00 O ATOM 908 CB GLN A 63 9.975 12.245 4.589 1.00 0.00 C ATOM 909 CG GLN A 63 9.883 10.767 4.246 1.00 0.00 C ATOM 910 CD GLN A 63 9.383 9.929 5.406 1.00 0.00 C ATOM 911 OE1 GLN A 63 8.964 10.459 6.435 1.00 0.00 O ATOM 912 NE2 GLN A 63 9.423 8.611 5.245 1.00 0.00 N ATOM 0 H GLN A 63 9.294 12.161 2.151 1.00 0.00 H new ATOM 0 HA GLN A 63 10.659 14.129 3.813 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.551 12.361 5.507 1.00 0.00 H new ATOM 0 HB3 GLN A 63 8.974 12.626 4.791 1.00 0.00 H new ATOM 0 HG2 GLN A 63 9.216 10.636 3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 63 10.865 10.407 3.940 1.00 0.00 H new ATOM 0 HE21 GLN A 63 9.778 8.214 4.375 1.00 0.00 H new ATOM 0 HE22 GLN A 63 9.098 7.996 5.991 1.00 0.00 H new ATOM 921 N ASN A 64 12.164 11.540 2.445 1.00 0.00 N ATOM 922 CA ASN A 64 13.470 10.979 2.118 1.00 0.00 C ATOM 923 C ASN A 64 13.499 10.469 0.681 1.00 0.00 C ATOM 924 O ASN A 64 12.807 9.511 0.338 1.00 0.00 O ATOM 925 CB ASN A 64 13.816 9.842 3.082 1.00 0.00 C ATOM 926 CG ASN A 64 13.444 10.166 4.516 1.00 0.00 C ATOM 927 OD1 ASN A 64 13.727 11.257 5.011 1.00 0.00 O ATOM 928 ND2 ASN A 64 12.806 9.216 5.190 1.00 0.00 N ATOM 0 H ASN A 64 11.376 11.045 2.028 1.00 0.00 H new ATOM 0 HA ASN A 64 14.213 11.770 2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 64 13.297 8.935 2.771 1.00 0.00 H new ATOM 0 HB3 ASN A 64 14.884 9.633 3.025 1.00 0.00 H new ATOM 0 HD21 ASN A 64 12.530 9.376 6.159 1.00 0.00 H new ATOM 0 HD22 ASN A 64 12.592 8.327 4.739 1.00 0.00 H new ATOM 935 N ASN A 65 14.305 11.116 -0.155 1.00 0.00 N ATOM 936 CA ASN A 65 14.424 10.728 -1.556 1.00 0.00 C ATOM 937 C ASN A 65 15.405 9.572 -1.718 1.00 0.00 C ATOM 938 O ASN A 65 16.214 9.556 -2.646 1.00 0.00 O ATOM 939 CB ASN A 65 14.879 11.921 -2.400 1.00 0.00 C ATOM 940 CG ASN A 65 16.386 12.093 -2.391 1.00 0.00 C ATOM 941 OD1 ASN A 65 17.029 11.979 -1.348 1.00 0.00 O ATOM 942 ND2 ASN A 65 16.956 12.370 -3.558 1.00 0.00 N ATOM 0 H ASN A 65 14.885 11.911 0.113 1.00 0.00 H new ATOM 0 HA ASN A 65 13.444 10.400 -1.902 1.00 0.00 H new ATOM 0 HB2 ASN A 65 14.537 11.788 -3.426 1.00 0.00 H new ATOM 0 HB3 ASN A 65 14.410 12.830 -2.023 1.00 0.00 H new ATOM 0 HD21 ASN A 65 17.966 12.497 -3.615 1.00 0.00 H new ATOM 0 HD22 ASN A 65 16.383 12.455 -4.398 1.00 0.00 H new ATOM 949 N ARG A 66 15.327 8.605 -0.810 1.00 0.00 N ATOM 950 CA ARG A 66 16.209 7.444 -0.852 1.00 0.00 C ATOM 951 C ARG A 66 15.434 6.162 -0.561 1.00 0.00 C ATOM 952 O ARG A 66 14.419 6.182 0.137 1.00 0.00 O ATOM 953 CB ARG A 66 17.347 7.605 0.157 1.00 0.00 C ATOM 954 CG ARG A 66 18.279 8.764 -0.156 1.00 0.00 C ATOM 955 CD ARG A 66 18.914 9.325 1.107 1.00 0.00 C ATOM 956 NE ARG A 66 19.402 10.688 0.916 1.00 0.00 N ATOM 957 CZ ARG A 66 19.541 11.564 1.905 1.00 0.00 C ATOM 958 NH1 ARG A 66 19.231 11.221 3.148 1.00 0.00 N ATOM 959 NH2 ARG A 66 19.991 12.786 1.652 1.00 0.00 N ATOM 0 H ARG A 66 14.662 8.602 -0.036 1.00 0.00 H new ATOM 0 HA ARG A 66 16.629 7.374 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 66 16.923 7.749 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 66 17.926 6.682 0.189 1.00 0.00 H new ATOM 0 HG2 ARG A 66 19.060 8.430 -0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.724 9.551 -0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 66 18.184 9.312 1.916 1.00 0.00 H new ATOM 0 HD3 ARG A 66 19.741 8.684 1.413 1.00 0.00 H new ATOM 0 HE ARG A 66 19.650 10.984 -0.028 1.00 0.00 H new ATOM 0 HH11 ARG A 66 18.885 10.282 3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 66 19.339 11.896 3.905 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.231 13.054 0.697 1.00 0.00 H new ATOM 0 HH22 ARG A 66 20.097 13.458 2.412 1.00 0.00 H new ATOM 973 N CYS A 67 15.919 5.048 -1.100 1.00 0.00 N ATOM 974 CA CYS A 67 15.273 3.757 -0.900 1.00 0.00 C ATOM 975 C CYS A 67 15.285 3.365 0.575 1.00 0.00 C ATOM 976 O CYS A 67 16.334 3.303 1.218 1.00 0.00 O ATOM 977 CB CYS A 67 15.971 2.679 -1.731 1.00 0.00 C ATOM 978 SG CYS A 67 14.990 1.161 -1.956 1.00 0.00 S ATOM 0 H CYS A 67 16.758 5.014 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 67 14.237 3.844 -1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 67 16.213 3.091 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 67 16.915 2.421 -1.252 1.00 0.00 H new ATOM 983 N PRO A 68 14.092 3.094 1.126 1.00 0.00 N ATOM 984 CA PRO A 68 13.939 2.703 2.530 1.00 0.00 C ATOM 985 C PRO A 68 14.494 1.310 2.808 1.00 0.00 C ATOM 986 O PRO A 68 14.329 0.772 3.903 1.00 0.00 O ATOM 987 CB PRO A 68 12.423 2.727 2.742 1.00 0.00 C ATOM 988 CG PRO A 68 11.848 2.502 1.386 1.00 0.00 C ATOM 989 CD PRO A 68 12.802 3.148 0.419 1.00 0.00 C ATOM 0 HA PRO A 68 14.487 3.366 3.199 1.00 0.00 H new ATOM 0 HB2 PRO A 68 12.108 1.951 3.439 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.096 3.680 3.158 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.743 1.437 1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.854 2.942 1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.840 2.610 -0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.511 4.173 0.192 1.00 0.00 H new ATOM 997 N LEU A 69 15.152 0.731 1.810 1.00 0.00 N ATOM 998 CA LEU A 69 15.732 -0.600 1.947 1.00 0.00 C ATOM 999 C LEU A 69 17.254 -0.545 1.848 1.00 0.00 C ATOM 1000 O LEU A 69 17.961 -1.191 2.621 1.00 0.00 O ATOM 1001 CB LEU A 69 15.174 -1.535 0.872 1.00 0.00 C ATOM 1002 CG LEU A 69 13.708 -1.939 1.030 1.00 0.00 C ATOM 1003 CD1 LEU A 69 13.240 -2.733 -0.179 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.511 -2.743 2.307 1.00 0.00 C ATOM 0 H LEU A 69 15.297 1.162 0.897 1.00 0.00 H new ATOM 0 HA LEU A 69 15.464 -0.986 2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.295 -1.054 -0.098 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.780 -2.441 0.856 1.00 0.00 H new ATOM 0 HG LEU A 69 13.107 -1.032 1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.194 -3.012 -0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.344 -2.124 -1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 69 13.846 -3.634 -0.280 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.462 -3.022 2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 69 14.124 -3.644 2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.806 -2.140 3.166 1.00 0.00 H new ATOM 1016 N CYS A 70 17.751 0.233 0.892 1.00 0.00 N ATOM 1017 CA CYS A 70 19.188 0.376 0.692 1.00 0.00 C ATOM 1018 C CYS A 70 19.608 1.840 0.788 1.00 0.00 C ATOM 1019 O CYS A 70 20.737 2.195 0.451 1.00 0.00 O ATOM 1020 CB CYS A 70 19.594 -0.194 -0.669 1.00 0.00 C ATOM 1021 SG CYS A 70 18.697 0.535 -2.077 1.00 0.00 S ATOM 0 H CYS A 70 17.179 0.774 0.243 1.00 0.00 H new ATOM 0 HA CYS A 70 19.696 -0.182 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.663 -0.037 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.428 -1.271 -0.664 1.00 0.00 H new ATOM 1026 N GLN A 71 18.691 2.684 1.251 1.00 0.00 N ATOM 1027 CA GLN A 71 18.966 4.109 1.391 1.00 0.00 C ATOM 1028 C GLN A 71 19.912 4.591 0.296 1.00 0.00 C ATOM 1029 O GLN A 71 20.790 5.417 0.542 1.00 0.00 O ATOM 1030 CB GLN A 71 19.568 4.401 2.767 1.00 0.00 C ATOM 1031 CG GLN A 71 20.537 3.331 3.246 1.00 0.00 C ATOM 1032 CD GLN A 71 19.831 2.082 3.736 1.00 0.00 C ATOM 1033 OE1 GLN A 71 20.172 0.967 3.341 1.00 0.00 O ATOM 1034 NE2 GLN A 71 18.841 2.263 4.603 1.00 0.00 N ATOM 0 H GLN A 71 17.752 2.406 1.535 1.00 0.00 H new ATOM 0 HA GLN A 71 18.023 4.647 1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 71 20.086 5.359 2.732 1.00 0.00 H new ATOM 0 HB3 GLN A 71 18.762 4.501 3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.212 3.067 2.432 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.151 3.736 4.050 1.00 0.00 H new ATOM 0 HE21 GLN A 71 18.592 3.205 4.903 1.00 0.00 H new ATOM 0 HE22 GLN A 71 18.330 1.460 4.969 1.00 0.00 H new ATOM 1043 N GLN A 72 19.725 4.069 -0.912 1.00 0.00 N ATOM 1044 CA GLN A 72 20.563 4.446 -2.044 1.00 0.00 C ATOM 1045 C GLN A 72 19.806 5.361 -3.001 1.00 0.00 C ATOM 1046 O GLN A 72 18.578 5.316 -3.076 1.00 0.00 O ATOM 1047 CB GLN A 72 21.045 3.199 -2.787 1.00 0.00 C ATOM 1048 CG GLN A 72 22.233 2.518 -2.125 1.00 0.00 C ATOM 1049 CD GLN A 72 23.099 1.764 -3.115 1.00 0.00 C ATOM 1050 OE1 GLN A 72 23.033 2.001 -4.321 1.00 0.00 O ATOM 1051 NE2 GLN A 72 23.917 0.849 -2.609 1.00 0.00 N ATOM 0 H GLN A 72 19.001 3.385 -1.132 1.00 0.00 H new ATOM 0 HA GLN A 72 21.427 4.988 -1.659 1.00 0.00 H new ATOM 0 HB2 GLN A 72 20.222 2.488 -2.858 1.00 0.00 H new ATOM 0 HB3 GLN A 72 21.316 3.475 -3.806 1.00 0.00 H new ATOM 0 HG2 GLN A 72 22.839 3.267 -1.615 1.00 0.00 H new ATOM 0 HG3 GLN A 72 21.873 1.827 -1.363 1.00 0.00 H new ATOM 0 HE21 GLN A 72 23.939 0.685 -1.602 1.00 0.00 H new ATOM 0 HE22 GLN A 72 24.524 0.310 -3.227 1.00 0.00 H new ATOM 1060 N ASP A 73 20.546 6.189 -3.730 1.00 0.00 N ATOM 1061 CA ASP A 73 19.944 7.114 -4.683 1.00 0.00 C ATOM 1062 C ASP A 73 18.804 6.445 -5.445 1.00 0.00 C ATOM 1063 O ASP A 73 19.033 5.719 -6.412 1.00 0.00 O ATOM 1064 CB ASP A 73 20.999 7.626 -5.665 1.00 0.00 C ATOM 1065 CG ASP A 73 20.525 8.836 -6.445 1.00 0.00 C ATOM 1066 OD1 ASP A 73 19.839 9.695 -5.851 1.00 0.00 O ATOM 1067 OD2 ASP A 73 20.840 8.925 -7.650 1.00 0.00 O ATOM 0 H ASP A 73 21.564 6.239 -3.679 1.00 0.00 H new ATOM 0 HA ASP A 73 19.538 7.958 -4.125 1.00 0.00 H new ATOM 0 HB2 ASP A 73 21.906 7.883 -5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 73 21.261 6.829 -6.361 1.00 0.00 H new ATOM 1072 N TRP A 74 17.577 6.694 -5.001 1.00 0.00 N ATOM 1073 CA TRP A 74 16.402 6.114 -5.641 1.00 0.00 C ATOM 1074 C TRP A 74 16.329 6.513 -7.110 1.00 0.00 C ATOM 1075 O TRP A 74 16.347 7.698 -7.444 1.00 0.00 O ATOM 1076 CB TRP A 74 15.130 6.558 -4.915 1.00 0.00 C ATOM 1077 CG TRP A 74 13.871 6.121 -5.602 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.911 6.926 -6.144 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.436 4.774 -5.817 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.906 6.161 -6.684 1.00 0.00 N ATOM 1081 CE2 TRP A 74 12.204 4.838 -6.497 1.00 0.00 C ATOM 1082 CE3 TRP A 74 13.968 3.520 -5.503 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.498 3.696 -6.866 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 13.266 2.388 -5.870 1.00 0.00 C ATOM 1085 CH2 TRP A 74 12.042 2.482 -6.546 1.00 0.00 C ATOM 0 H TRP A 74 17.370 7.293 -4.202 1.00 0.00 H new ATOM 0 HA TRP A 74 16.486 5.029 -5.583 1.00 0.00 H new ATOM 0 HB2 TRP A 74 15.140 6.158 -3.901 1.00 0.00 H new ATOM 0 HB3 TRP A 74 15.130 7.645 -4.828 1.00 0.00 H new ATOM 0 HD1 TRP A 74 12.938 8.006 -6.148 1.00 0.00 H new ATOM 0 HE1 TRP A 74 11.072 6.521 -7.149 1.00 0.00 H new ATOM 0 HE3 TRP A 74 14.911 3.438 -4.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.554 3.766 -7.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.667 1.414 -5.632 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.518 1.578 -6.820 1.00 0.00 H new ATOM 1096 N VAL A 75 16.246 5.517 -7.986 1.00 0.00 N ATOM 1097 CA VAL A 75 16.170 5.764 -9.421 1.00 0.00 C ATOM 1098 C VAL A 75 15.095 4.900 -10.071 1.00 0.00 C ATOM 1099 O VAL A 75 15.271 3.694 -10.239 1.00 0.00 O ATOM 1100 CB VAL A 75 17.519 5.491 -10.111 1.00 0.00 C ATOM 1101 CG1 VAL A 75 17.417 5.748 -11.606 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.617 6.341 -9.489 1.00 0.00 C ATOM 0 H VAL A 75 16.230 4.531 -7.727 1.00 0.00 H new ATOM 0 HA VAL A 75 15.913 6.816 -9.547 1.00 0.00 H new ATOM 0 HB VAL A 75 17.776 4.442 -9.965 1.00 0.00 H new ATOM 0 HG11 VAL A 75 18.380 5.550 -12.076 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.661 5.092 -12.037 1.00 0.00 H new ATOM 0 HG13 VAL A 75 17.137 6.787 -11.778 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.564 6.135 -9.989 1.00 0.00 H new ATOM 0 HG22 VAL A 75 18.369 7.396 -9.602 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.707 6.101 -8.429 1.00 0.00 H new ATOM 1112 N VAL A 76 13.981 5.527 -10.436 1.00 0.00 N ATOM 1113 CA VAL A 76 12.877 4.816 -11.070 1.00 0.00 C ATOM 1114 C VAL A 76 13.350 4.052 -12.302 1.00 0.00 C ATOM 1115 O VAL A 76 13.803 4.649 -13.278 1.00 0.00 O ATOM 1116 CB VAL A 76 11.749 5.782 -11.481 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.673 5.044 -12.262 1.00 0.00 C ATOM 1118 CG2 VAL A 76 11.159 6.463 -10.255 1.00 0.00 C ATOM 0 H VAL A 76 13.819 6.525 -10.304 1.00 0.00 H new ATOM 0 HA VAL A 76 12.491 4.110 -10.334 1.00 0.00 H new ATOM 0 HB VAL A 76 12.170 6.552 -12.128 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.885 5.742 -12.544 1.00 0.00 H new ATOM 0 HG12 VAL A 76 11.110 4.608 -13.160 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.252 4.252 -11.642 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.364 7.142 -10.563 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.752 5.709 -9.581 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.938 7.026 -9.741 1.00 0.00 H new ATOM 1128 N GLN A 77 13.242 2.728 -12.248 1.00 0.00 N ATOM 1129 CA GLN A 77 13.659 1.882 -13.360 1.00 0.00 C ATOM 1130 C GLN A 77 12.508 1.656 -14.334 1.00 0.00 C ATOM 1131 O GLN A 77 12.593 2.020 -15.506 1.00 0.00 O ATOM 1132 CB GLN A 77 14.175 0.539 -12.840 1.00 0.00 C ATOM 1133 CG GLN A 77 14.468 -0.467 -13.941 1.00 0.00 C ATOM 1134 CD GLN A 77 14.498 -1.895 -13.434 1.00 0.00 C ATOM 1135 OE1 GLN A 77 13.713 -2.738 -13.869 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.408 -2.175 -12.508 1.00 0.00 N ATOM 0 H GLN A 77 12.870 2.219 -11.447 1.00 0.00 H new ATOM 0 HA GLN A 77 14.463 2.392 -13.890 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.084 0.707 -12.262 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.438 0.115 -12.159 1.00 0.00 H new ATOM 0 HG2 GLN A 77 13.711 -0.378 -14.720 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.427 -0.228 -14.400 1.00 0.00 H new ATOM 0 HE21 GLN A 77 16.039 -1.446 -12.176 1.00 0.00 H new ATOM 0 HE22 GLN A 77 15.476 -3.120 -12.129 1.00 0.00 H new ATOM 1145 N ARG A 78 11.432 1.052 -13.840 1.00 0.00 N ATOM 1146 CA ARG A 78 10.264 0.775 -14.667 1.00 0.00 C ATOM 1147 C ARG A 78 8.995 0.738 -13.821 1.00 0.00 C ATOM 1148 O ARG A 78 9.049 0.512 -12.612 1.00 0.00 O ATOM 1149 CB ARG A 78 10.437 -0.554 -15.404 1.00 0.00 C ATOM 1150 CG ARG A 78 10.496 -1.760 -14.480 1.00 0.00 C ATOM 1151 CD ARG A 78 10.752 -3.043 -15.254 1.00 0.00 C ATOM 1152 NE ARG A 78 12.019 -3.002 -15.978 1.00 0.00 N ATOM 1153 CZ ARG A 78 12.153 -2.492 -17.197 1.00 0.00 C ATOM 1154 NH1 ARG A 78 11.103 -1.982 -17.825 1.00 0.00 N ATOM 1155 NH2 ARG A 78 13.340 -2.491 -17.791 1.00 0.00 N ATOM 0 H ARG A 78 11.345 0.745 -12.871 1.00 0.00 H new ATOM 0 HA ARG A 78 10.170 1.578 -15.398 1.00 0.00 H new ATOM 0 HB2 ARG A 78 9.610 -0.682 -16.103 1.00 0.00 H new ATOM 0 HB3 ARG A 78 11.352 -0.515 -15.996 1.00 0.00 H new ATOM 0 HG2 ARG A 78 11.285 -1.616 -13.742 1.00 0.00 H new ATOM 0 HG3 ARG A 78 9.558 -1.846 -13.932 1.00 0.00 H new ATOM 0 HD2 ARG A 78 10.756 -3.887 -14.565 1.00 0.00 H new ATOM 0 HD3 ARG A 78 9.937 -3.210 -15.959 1.00 0.00 H new ATOM 0 HE ARG A 78 12.847 -3.386 -15.523 1.00 0.00 H new ATOM 0 HH11 ARG A 78 10.189 -1.981 -17.372 1.00 0.00 H new ATOM 0 HH12 ARG A 78 11.209 -1.591 -18.761 1.00 0.00 H new ATOM 0 HH21 ARG A 78 14.151 -2.882 -17.311 1.00 0.00 H new ATOM 0 HH22 ARG A 78 13.441 -2.099 -18.727 1.00 0.00 H new ATOM 1169 N ILE A 79 7.854 0.962 -14.465 1.00 0.00 N ATOM 1170 CA ILE A 79 6.572 0.954 -13.771 1.00 0.00 C ATOM 1171 C ILE A 79 5.515 0.207 -14.578 1.00 0.00 C ATOM 1172 O ILE A 79 5.380 0.412 -15.784 1.00 0.00 O ATOM 1173 CB ILE A 79 6.073 2.384 -13.493 1.00 0.00 C ATOM 1174 CG1 ILE A 79 7.077 3.136 -12.618 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.705 2.348 -12.828 1.00 0.00 C ATOM 1176 CD1 ILE A 79 6.833 4.628 -12.564 1.00 0.00 C ATOM 0 H ILE A 79 7.791 1.151 -15.465 1.00 0.00 H new ATOM 0 HA ILE A 79 6.730 0.442 -12.822 1.00 0.00 H new ATOM 0 HB ILE A 79 5.980 2.912 -14.442 1.00 0.00 H new ATOM 0 HG12 ILE A 79 7.038 2.733 -11.606 1.00 0.00 H new ATOM 0 HG13 ILE A 79 8.083 2.954 -12.995 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.366 3.366 -12.638 1.00 0.00 H new ATOM 0 HG22 ILE A 79 3.994 1.846 -13.484 1.00 0.00 H new ATOM 0 HG23 ILE A 79 4.773 1.806 -11.885 1.00 0.00 H new ATOM 0 HD11 ILE A 79 7.582 5.096 -11.926 1.00 0.00 H new ATOM 0 HD12 ILE A 79 6.901 5.044 -13.569 1.00 0.00 H new ATOM 0 HD13 ILE A 79 5.840 4.820 -12.158 1.00 0.00 H new ATOM 1188 N GLY A 80 4.766 -0.660 -13.904 1.00 0.00 N ATOM 1189 CA GLY A 80 3.729 -1.423 -14.574 1.00 0.00 C ATOM 1190 C GLY A 80 3.760 -2.892 -14.204 1.00 0.00 C ATOM 1191 O GLY A 80 4.828 -3.459 -13.970 1.00 0.00 O ATOM 0 H GLY A 80 4.859 -0.848 -12.906 1.00 0.00 H new ATOM 0 HA2 GLY A 80 2.754 -1.008 -14.319 1.00 0.00 H new ATOM 0 HA3 GLY A 80 3.846 -1.321 -15.653 1.00 0.00 H new ATOM 1195 N LYS A 81 2.587 -3.513 -14.150 1.00 0.00 N ATOM 1196 CA LYS A 81 2.482 -4.926 -13.806 1.00 0.00 C ATOM 1197 C LYS A 81 3.356 -5.775 -14.725 1.00 0.00 C ATOM 1198 O LYS A 81 2.888 -6.191 -15.784 1.00 0.00 O ATOM 1199 CB LYS A 81 1.026 -5.388 -13.898 1.00 0.00 C ATOM 1200 CG LYS A 81 0.060 -4.515 -13.117 1.00 0.00 C ATOM 1201 CD LYS A 81 -0.160 -5.047 -11.711 1.00 0.00 C ATOM 1202 CE LYS A 81 0.983 -4.663 -10.784 1.00 0.00 C ATOM 1203 NZ LYS A 81 2.048 -5.703 -10.756 1.00 0.00 N ATOM 0 H LYS A 81 1.694 -3.059 -14.340 1.00 0.00 H new ATOM 0 HA LYS A 81 2.832 -5.053 -12.781 1.00 0.00 H new ATOM 0 HB2 LYS A 81 0.724 -5.403 -14.945 1.00 0.00 H new ATOM 0 HB3 LYS A 81 0.955 -6.412 -13.531 1.00 0.00 H new ATOM 0 HG2 LYS A 81 0.448 -3.498 -13.066 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -0.894 -4.466 -13.642 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -1.097 -4.656 -11.316 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -0.255 -6.132 -11.742 1.00 0.00 H new ATOM 0 HE2 LYS A 81 1.410 -3.714 -11.108 1.00 0.00 H new ATOM 0 HE3 LYS A 81 0.597 -4.511 -9.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 2.000 -6.225 -9.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 1.909 -6.363 -11.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 2.979 -5.249 -10.843 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.374 0.915 -0.090 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.205 2.645 -3.071 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.722 -0.324 -2.685 1.00 0.00 ZN